#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:57:53 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179997 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/91/7029165.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_7029165
loop_
_publ_author_name
'Thio, Yude'
'Yang, Xiandong'
'Vittal, Jagadese J.'
_publ_section_title
;
 Influence of inductive effects and steric encumbrance on the catecholase
 activities of copper(ii) complexes of reduced Schiff base ligands.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3545
_journal_page_last               3556
_journal_paper_doi               10.1039/c3dt52829d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C26 H36 Br2 Cu2 N2 O8.25 S'
_chemical_formula_weight         827.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1311(4)
_cell_length_b                   12.0085(6)
_cell_length_c                   26.9697(13)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.32
_cell_measurement_theta_min      2.27
_cell_volume                     3281.1(3)
_computing_cell_refinement       'APEX2 v2013.6--2 (Bruker AXS)'
_computing_data_collection       'APEX2 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            37560
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.843
_exptl_absorpt_correction_T_max  0.8022
_exptl_absorpt_correction_T_min  0.4020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Thin Plate'
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.676
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         7526
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0307
_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)+(0.0306P)²+0.9622P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0677
_reflns_number_gt                6633
_reflns_number_total             7526
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52829d.txt
_cod_data_source_block           Compound_7a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7029165
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -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
Cu1 Cu 0.58610(4) 0.69698(3) 0.524958(12) 0.01308(8) Uani 1 1 d . . .
Cu2 Cu 0.64442(4) 0.51469(3) 0.450817(12) 0.01498(8) Uani 1 1 d . . .
Br1 Br 0.78178(5) 0.25170(4) 0.694930(14) 0.04942(14) Uani 1 1 d U . .
Br2 Br 0.66297(4) 0.98216(3) 0.279022(12) 0.03408(10) Uani 1 1 d U . .
O1 O 0.6468(2) 0.54529(17) 0.52137(7) 0.0175(4) Uani 1 1 d . . .
O2 O 0.4850(2) 0.83112(17) 0.52527(7) 0.0158(4) Uani 1 1 d . . .
O3 O 0.3749(2) 0.94641(19) 0.57501(7) 0.0177(5) Uani 1 1 d . . .
O4 O 0.5953(2) 0.67174(17) 0.45291(7) 0.0148(4) Uani 1 1 d . . .
O5 O 0.6609(2) 0.35719(17) 0.45201(7) 0.0176(4) Uani 1 1 d . . .
O6 O 0.6371(2) 0.2062(2) 0.40538(9) 0.0264(5) Uani 1 1 d . . .
O7 O 0.7897(2) 0.7622(2) 0.54327(8) 0.0209(5) Uani 1 1 d D . .
H7A H 0.815(3) 0.8291(13) 0.5400(13) 0.025 Uiso 1 1 d D . .
H7B H 0.849(3) 0.724(3) 0.5293(11) 0.025 Uiso 1 1 d D . .
O1W O 0.8080(7) 0.6679(8) 0.6426(3) 0.0164(19) Uani 0.25 1 d P . .
N1 N 0.5446(2) 0.6854(2) 0.59718(9) 0.0145(5) Uani 1 1 d . . .
H1 H 0.619(4) 0.690(3) 0.6129(12) 0.017 Uiso 1 1 d . . .
N2 N 0.6384(3) 0.5016(2) 0.37781(8) 0.0124(5) Uani 1 1 d . . .
H2 H 0.713(4) 0.520(3) 0.3712(11) 0.015 Uiso 1 1 d . . .
C1 C 0.6817(3) 0.4838(3) 0.56129(10) 0.0163(6) Uani 1 1 d . . .
C2 C 0.7934(3) 0.4178(3) 0.56041(11) 0.0200(7) Uani 1 1 d . . .
H2A H 0.8485 0.4179 0.5319 0.024 Uiso 1 1 calc R . .
C3 C 0.8262(4) 0.3510(3) 0.60094(12) 0.0260(8) Uani 1 1 d . . .
H3 H 0.9027 0.3053 0.6001 0.031 Uiso 1 1 calc R . .
C4 C 0.7459(4) 0.3525(3) 0.64204(12) 0.0277(8) Uani 1 1 d . . .
C5 C 0.6371(4) 0.4213(3) 0.64504(12) 0.0259(8) Uani 1 1 d . . .
H5 H 0.5846 0.4223 0.6742 0.031 Uiso 1 1 calc R . .
C6 C 0.6049(3) 0.4893(3) 0.60483(11) 0.0176(7) Uani 1 1 d . . .
C7 C 0.4937(3) 0.5716(3) 0.60834(12) 0.0191(7) Uani 1 1 d . . .
H7C H 0.4235 0.5516 0.5844 0.023 Uiso 1 1 calc R . .
H7D H 0.4555 0.5700 0.6421 0.023 Uiso 1 1 calc R . .
C8 C 0.4557(3) 0.7783(3) 0.61154(10) 0.0173(7) Uani 1 1 d . . .
H8 H 0.3675 0.7449 0.6191 0.021 Uiso 1 1 calc R . .
C9 C 0.4361(3) 0.8596(3) 0.56769(11) 0.0150(6) Uani 1 1 d . . .
C10 C 0.5018(4) 0.8409(3) 0.65880(11) 0.0269(8) Uani 1 1 d . . .
H10 H 0.4346 0.8998 0.6658 0.032 Uiso 1 1 calc R . .
C11 C 0.6328(4) 0.8995(3) 0.65122(14) 0.0383(10) Uani 1 1 d . . .
H11A H 0.6538 0.9440 0.6806 0.057 Uiso 1 1 calc R . .
H11B H 0.6270 0.9483 0.6222 0.057 Uiso 1 1 calc R . .
H11C H 0.7023 0.8440 0.6459 0.057 Uiso 1 1 calc R . .
C12 C 0.5041(4) 0.7630(4) 0.70355(12) 0.0390(10) Uani 1 1 d . . .
H12A H 0.5651 0.7013 0.6971 0.058 Uiso 1 1 calc R . .
H12B H 0.4153 0.7334 0.7093 0.058 Uiso 1 1 calc R . .
H12C H 0.5335 0.8042 0.7329 0.058 Uiso 1 1 calc R . .
C13 C 0.6013(3) 0.7416(3) 0.41382(10) 0.0146(6) Uani 1 1 d . . .
C14 C 0.6259(3) 0.8550(3) 0.42096(11) 0.0144(6) Uani 1 1 d . . .
H14 H 0.6333 0.8829 0.4538 0.017 Uiso 1 1 calc R . .
C15 C 0.6398(3) 0.9273(3) 0.38167(11) 0.0186(7) Uani 1 1 d . . .
H15 H 0.6550 1.0044 0.3871 0.022 Uiso 1 1 calc R . .
C16 C 0.6310(4) 0.8847(3) 0.33408(11) 0.0213(7) Uani 1 1 d . . .
C17 C 0.5998(3) 0.7734(3) 0.32593(11) 0.0220(7) Uani 1 1 d . . .
H17 H 0.5896 0.7469 0.2930 0.026 Uiso 1 1 calc R . .
C18 C 0.5835(3) 0.7007(3) 0.36525(10) 0.0152(6) Uani 1 1 d . . .
C19 C 0.5424(3) 0.5817(3) 0.35632(11) 0.0157(7) Uani 1 1 d . . .
H19A H 0.4545 0.5690 0.3713 0.019 Uiso 1 1 calc R . .
H19B H 0.5350 0.5685 0.3202 0.019 Uiso 1 1 calc R . .
C20 C 0.6210(3) 0.3824(3) 0.36419(11) 0.0175(7) Uani 1 1 d . . .
H20 H 0.5276 0.3725 0.3529 0.021 Uiso 1 1 calc R . .
C21 C 0.6412(3) 0.3078(3) 0.41013(11) 0.0177(6) Uani 1 1 d . . .
C22 C 0.7120(4) 0.3428(3) 0.32156(12) 0.0263(8) Uani 1 1 d . . .
H22 H 0.6837 0.2656 0.3126 0.032 Uiso 1 1 calc R . .
C23 C 0.8564(4) 0.3359(3) 0.33797(12) 0.0298(8) Uani 1 1 d . . .
H23A H 0.9117 0.3159 0.3095 0.045 Uiso 1 1 calc R . .
H23B H 0.8654 0.2791 0.3638 0.045 Uiso 1 1 calc R . .
H23C H 0.8844 0.4083 0.3511 0.045 Uiso 1 1 calc R . .
C24 C 0.6975(5) 0.4140(4) 0.27485(13) 0.0426(11) Uani 1 1 d . . .
H24A H 0.6051 0.4137 0.2641 0.064 Uiso 1 1 calc R . .
H24B H 0.7531 0.3833 0.2485 0.064 Uiso 1 1 calc R . .
H24C H 0.7250 0.4905 0.2821 0.064 Uiso 1 1 calc R . .
S1 S 0.78860(13) 1.05306(10) 0.50234(6) 0.0250(4) Uani 0.719(4) 1 d PDU A 1
O1S O 0.8597(3) 0.9883(3) 0.54300(13) 0.0262(8) Uani 0.719(4) 1 d PDU A 1
S1A S 0.8200(3) 1.0837(3) 0.53196(14) 0.0295(12) Uani 0.281(4) 1 d PDU A 2
O1SA O 0.8384(10) 0.9642(5) 0.5143(4) 0.039(2) Uani 0.281(4) 1 d PDU A 2
C1S C 0.8870(3) 1.1687(3) 0.48673(12) 0.0272(8) Uani 1 1 d D . .
H1SA H 0.9694 1.1430 0.4716 0.041 Uiso 0.719(4) 1 calc PR A 1
H1SB H 0.9070 1.2115 0.5167 0.041 Uiso 0.719(4) 1 calc PR A 1
H1SC H 0.8392 1.2161 0.4632 0.041 Uiso 0.719(4) 1 calc PR A 1
H1SD H 0.9829 1.1587 0.4859 0.041 Uiso 0.281(4) 1 calc PR A 2
H1SE H 0.8664 1.2467 0.4943 0.041 Uiso 0.281(4) 1 calc PR A 2
H1SF H 0.8495 1.1491 0.4544 0.041 Uiso 0.281(4) 1 calc PR A 2
C2S C 0.6528(3) 1.1196(3) 0.52872(15) 0.0386(9) Uani 1 1 d D . .
H2SA H 0.5890 1.0638 0.5399 0.058 Uiso 0.719(4) 1 calc PR A 1
H2SB H 0.6113 1.1681 0.5040 0.058 Uiso 0.719(4) 1 calc PR A 1
H2SC H 0.6819 1.1645 0.5570 0.058 Uiso 0.719(4) 1 calc PR A 1
H2SD H 0.6037 1.0789 0.5542 0.058 Uiso 0.281(4) 1 calc PR A 2
H2SE H 0.6182 1.1002 0.4959 0.058 Uiso 0.281(4) 1 calc PR A 2
H2SF H 0.6430 1.1999 0.5342 0.058 Uiso 0.281(4) 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 0.0016 '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'
Cu Cu 0.3201 1.2651 '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'
S S 0.1246 0.1234 '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
O2 Cu1 O1 165.97(10) . .
O2 Cu1 O4 99.19(8) . .
O1 Cu1 O4 77.85(8) . .
O2 Cu1 N1 86.64(10) . .
O1 Cu1 N1 92.89(10) . .
O4 Cu1 N1 164.09(10) . .
O2 Cu1 O7 101.30(9) . .
O1 Cu1 O7 92.72(9) . .
O4 Cu1 O7 103.03(8) . .
N1 Cu1 O7 90.17(10) . .
O2 Cu1 Cu2 135.96(6) . .
O1 Cu1 Cu2 38.66(6) . .
O4 Cu1 Cu2 39.33(6) . .
N1 Cu1 Cu2 129.48(8) . .
O7 Cu1 Cu2 102.54(6) . .
O5 Cu2 O1 99.85(9) . .
O5 Cu2 O4 169.92(9) . .
O1 Cu2 O4 77.96(8) . .
O5 Cu2 N2 86.58(10) . .
O1 Cu2 N2 173.55(10) . .
O4 Cu2 N2 95.61(9) . .
O5 Cu2 O3 96.29(8) . 4_566
O1 Cu2 O3 103.19(8) . 4_566
O4 Cu2 O3 93.78(8) . 4_566
N2 Cu2 O3 76.37(9) . 4_566
O5 Cu2 Cu1 136.65(6) . .
O1 Cu2 Cu1 38.35(6) . .
O4 Cu2 Cu1 39.75(6) . .
N2 Cu2 Cu1 135.28(7) . .
O3 Cu2 Cu1 103.49(5) 4_566 .
C1 O1 Cu1 124.09(18) . .
C1 O1 Cu2 132.92(19) . .
Cu1 O1 Cu2 102.99(9) . .
C9 O2 Cu1 115.67(19) . .
C13 O4 Cu2 124.57(18) . .
C13 O4 Cu1 132.66(19) . .
Cu2 O4 Cu1 100.92(9) . .
C21 O5 Cu2 115.4(2) . .
C8 N1 C7 115.2(2) . .
C8 N1 Cu1 109.27(18) . .
C7 N1 Cu1 109.46(19) . .
C19 N2 C20 116.7(2) . .
C19 N2 Cu2 110.94(18) . .
C20 N2 Cu2 109.03(18) . .
O1 C1 C2 120.9(3) . .
O1 C1 C6 119.5(3) . .
C2 C1 C6 119.6(3) . .
C1 C2 C3 120.7(3) . .
C4 C3 C2 118.9(3) . .
C3 C4 C5 121.8(3) . .
C3 C4 Br1 118.9(3) . .
C5 C4 Br1 119.2(3) . .
C4 C5 C6 119.5(3) . .
C5 C6 C1 119.3(3) . .
C5 C6 C7 120.8(3) . .
C1 C6 C7 119.8(3) . .
N1 C7 C6 109.4(3) . .
N1 C8 C9 110.6(2) . .
N1 C8 C10 113.3(3) . .
C9 C8 C10 111.1(3) . .
O3 C9 O2 124.1(3) . .
O3 C9 C8 118.5(3) . .
O2 C9 C8 117.4(3) . .
C11 C10 C12 112.2(3) . .
C11 C10 C8 112.2(3) . .
C12 C10 C8 110.9(3) . .
O4 C13 C14 120.4(3) . .
O4 C13 C18 120.2(3) . .
C14 C13 C18 119.4(3) . .
C15 C14 C13 121.8(3) . .
C14 C15 C16 118.3(3) . .
C15 C16 C17 121.1(3) . .
C15 C16 Br2 118.8(2) . .
C17 C16 Br2 120.2(2) . .
C18 C17 C16 120.8(3) . .
C17 C18 C13 118.5(3) . .
C17 C18 C19 120.6(3) . .
C13 C18 C19 120.9(3) . .
N2 C19 C18 111.8(2) . .
N2 C20 C21 110.2(2) . .
N2 C20 C22 114.1(3) . .
C21 C20 C22 109.8(3) . .
O6 C21 O5 123.6(3) . .
O6 C21 C20 119.3(3) . .
O5 C21 C20 117.1(3) . .
C24 C22 C23 111.1(3) . .
C24 C22 C20 112.5(3) . .
C23 C22 C20 111.8(3) . .
O1S S1 C2S 108.3(2) . .
O1S S1 C1S 107.86(19) . .
C2S S1 C1S 100.51(18) . .
O1SA S1A C1S 106.7(4) . .
O1SA S1A C2S 109.6(5) . .
C1S S1A C2S 101.5(2) . .
S1A C1S S1 31.08(14) . .
S1 C2S S1A 31.07(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.909(2) .
Cu1 O1 1.925(2) .
Cu1 O4 1.9688(19) .
Cu1 N1 1.997(2) .
Cu1 O7 2.261(2) .
Cu1 Cu2 3.0231(5) .
Cu2 O5 1.899(2) .
Cu2 O1 1.9382(19) .
Cu2 O4 1.951(2) .
Cu2 N2 1.976(2) .
Cu2 O3 2.481(2) 4_566
Br1 C4 1.905(3) .
Br2 C16 1.918(3) .
O1 C1 1.353(4) .
O2 C9 1.293(3) .
O3 C9 1.228(4) .
O4 C13 1.349(4) .
O5 C21 1.291(4) .
O6 C21 1.226(4) .
N1 C8 1.485(4) .
N1 C7 1.492(4) .
N2 C19 1.486(4) .
N2 C20 1.488(4) .
C1 C2 1.381(4) .
C1 C6 1.410(4) .
C2 C3 1.396(4) .
C3 C4 1.375(5) .
C4 C5 1.380(5) .
C5 C6 1.397(4) .
C6 C7 1.501(4) .
C8 C9 1.547(4) .
C8 C10 1.552(4) .
C10 C11 1.515(6) .
C10 C12 1.528(5) .
C13 C14 1.397(4) .
C13 C18 1.411(4) .
C14 C15 1.377(4) .
C15 C16 1.385(4) .
C16 C17 1.391(5) .
C17 C18 1.383(4) .
C18 C19 1.507(4) .
C20 C21 1.543(4) .
C20 C22 1.549(4) .
C22 C24 1.529(5) .
C22 C23 1.530(5) .
S1 O1S 1.525(3) .
S1 C2S 1.743(3) .
S1 C1S 1.761(3) .
S1A O1SA 1.524(5) .
S1A C1S 1.729(4) .
S1A C2S 1.750(4) .
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
N2 H2 O3 0.80(4) 2.23(3) 2.784(3) 127(3) 4_566
N1 H1 O1W 0.87(4) 2.09(4) 2.943(8) 167(3) .
O7 H7B O2 0.846(10) 2.121(15) 2.931(3) 160(3) 4_566
O7 H7A S1 0.849(10) 2.887(19) 3.663(3) 153(3) .
O7 H7A O1S 0.849(10) 1.965(12) 2.806(4) 170(3) .
O7 H7A O1SA 0.849(10) 1.779(17) 2.595(8) 161(4) .
