#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/52/7005284.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_7005284
loop_
_publ_author_name
'Chen, Jacky'
'Russo, Robert'
'Chao, Wilson'
'Margerum, Lawrence D.'
'Malachowski, Mitchell R.'
'White, Ryan'
'Thawley, Zachary'
'Thayer, Angelina'
'Rheingold, Arnold L.'
'Zakharov, Lev N.'
_publ_section_title
;
 Synthesis, structure, redox properties and azide binding for a series
 of biphenyl-based Cu(II) complexes.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2571
_journal_page_last               2579
_journal_paper_doi               10.1039/b700114b
_journal_year                    2007
_chemical_formula_sum            'C28 H27.6 Cl2 Cu N5 O4.3'
_chemical_formula_weight         637.39
_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                110.350(2)
_cell_angle_beta                 95.181(2)
_cell_angle_gamma                102.478(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3313(10)
_cell_length_b                   12.8655(14)
_cell_length_c                   13.1271(14)
_cell_measurement_reflns_used    9680
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     1418.9(3)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12149
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.003
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         6271
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0356
_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)+(0.0460P)²+1.0327P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0926
_reflns_number_gt                5667
_reflns_number_total             6271
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b700114b.txt
_cod_data_source_block           mrm33
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C28 H27.60 Cl2 Cu N5 O4.30'
_cod_database_code               7005284
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
Cu1 Cu 0.10864(3) 0.200038(19) 0.305001(19) 0.01577(8) Uani 1 1 d . . .
Cl1 Cl 0.14783(6) 0.14749(4) 0.12864(4) 0.02238(12) Uani 1 1 d . . .
Cl2 Cl 0.25745(5) 0.13164(4) 0.41762(4) 0.02045(11) Uani 1 1 d . . .
O1 O -0.13803(18) -0.07999(13) 0.39054(13) 0.0228(3) Uani 1 1 d . . .
O2 O -0.62857(18) -0.43806(14) -0.00341(14) 0.0294(4) Uani 1 1 d . . .
O3 O -0.47393(19) -0.37067(14) -0.09221(13) 0.0326(4) Uani 1 1 d . . .
N1 N 0.2489(2) 0.35769(14) 0.35547(14) 0.0192(4) Uani 1 1 d . . .
N2 N 0.00530(19) 0.29030(15) 0.43444(15) 0.0226(4) Uani 1 1 d . . .
N3 N -0.07036(19) 0.06445(13) 0.26830(15) 0.0165(3) Uani 1 1 d . . .
N4 N -0.5120(2) -0.37376(15) -0.00586(15) 0.0225(4) Uani 1 1 d . . .
C1 C 0.3603(2) 0.39165(18) 0.30805(18) 0.0219(4) Uani 1 1 d . . .
C2 C 0.4484(3) 0.50445(19) 0.3488(2) 0.0259(5) Uani 1 1 d . . .
C3 C 0.4195(3) 0.58438(18) 0.4401(2) 0.0280(5) Uani 1 1 d . . .
C4 C 0.3042(3) 0.54923(18) 0.49057(19) 0.0262(5) Uani 1 1 d . . .
C5 C 0.2219(3) 0.43505(17) 0.44646(18) 0.0235(4) Uani 1 1 d . . .
C6 C 0.1041(4) 0.3895(2) 0.4985(2) 0.0411(7) Uani 1 1 d . . .
C7 C -0.1045(2) 0.24084(17) 0.48640(18) 0.0202(4) Uani 1 1 d . . .
C8 C -0.0740(3) 0.26083(19) 0.59838(19) 0.0252(5) Uani 1 1 d . . .
C9 C -0.1811(3) 0.2147(2) 0.6484(2) 0.0290(5) Uani 1 1 d . . .
C10 C -0.3209(3) 0.1490(2) 0.5871(2) 0.0303(5) Uani 1 1 d . . .
C11 C -0.3515(3) 0.12845(18) 0.4759(2) 0.0260(5) Uani 1 1 d . . .
C12 C -0.2446(2) 0.17157(16) 0.42260(18) 0.0209(4) Uani 1 1 d . . .
C13 C -0.2827(2) 0.14730(16) 0.30254(18) 0.0205(4) Uani 1 1 d . . .
C14 C -0.4101(2) 0.17167(19) 0.2613(2) 0.0268(5) Uani 1 1 d . . .
C15 C -0.4476(3) 0.1490(2) 0.1503(2) 0.0306(5) Uani 1 1 d . . .
C16 C -0.3593(3) 0.10140(19) 0.0778(2) 0.0277(5) Uani 1 1 d . . .
C17 C -0.2344(2) 0.07308(18) 0.11591(19) 0.0228(4) Uani 1 1 d . . .
C18 C -0.1985(2) 0.09472(16) 0.22750(17) 0.0183(4) Uani 1 1 d . . .
C19 C -0.0578(2) -0.05316(16) 0.20249(18) 0.0181(4) Uani 1 1 d . . .
C20 C -0.1942(2) -0.14419(16) 0.19718(17) 0.0183(4) Uani 1 1 d . . .
C21 C -0.2312(2) -0.15370(17) 0.29603(17) 0.0199(4) Uani 1 1 d . . .
C22 C -0.3588(3) -0.23422(19) 0.29450(19) 0.0244(5) Uani 1 1 d . . .
C23 C -0.4516(3) -0.30625(19) 0.19534(19) 0.0239(4) Uani 1 1 d . . .
C24 C -0.4140(2) -0.29684(17) 0.09872(17) 0.0207(4) Uani 1 1 d . . .
C25 C -0.2873(2) -0.21698(17) 0.09826(18) 0.0191(4) Uani 1 1 d . . .
O4 O -0.9386(3) 0.5704(2) 0.71621(16) 0.0576(6) Uani 1 1 d . . .
N5 N -0.9684(2) 0.61831(17) 0.89519(17) 0.0303(4) Uani 1 1 d . . .
C26 C -0.8910(3) 0.6201(2) 0.8158(2) 0.0375(6) Uani 1 1 d . . .
C27 C -1.1235(3) 0.5558(3) 0.8687(3) 0.0464(7) Uani 1 1 d . . .
C28 C -0.9091(4) 0.6951(3) 1.0087(2) 0.0448(7) Uani 1 1 d . . .
O5 O -0.7005(10) 0.9404(8) 0.1938(8) 0.070(2) Uiso 0.30 1 d P . .
H1 H 0.375(3) 0.336(2) 0.247(2) 0.019(6) Uiso 1 1 d . . .
H2 H 0.517(3) 0.521(2) 0.313(2) 0.027(7) Uiso 1 1 d . . .
H3 H 0.471(3) 0.653(3) 0.469(2) 0.036(8) Uiso 1 1 d . . .
H4 H 0.280(3) 0.600(2) 0.551(2) 0.025(6) Uiso 1 1 d . . .
H6 H 0.079(3) 0.437(2) 0.552(2) 0.026(7) Uiso 1 1 d . . .
H8 H 0.018(3) 0.302(2) 0.639(2) 0.031(7) Uiso 1 1 d . . .
H9 H -0.155(3) 0.231(2) 0.724(2) 0.034(7) Uiso 1 1 d . . .
H10 H -0.395(3) 0.120(2) 0.619(2) 0.036(7) Uiso 1 1 d . . .
H11 H -0.447(3) 0.083(2) 0.436(2) 0.019(6) Uiso 1 1 d . . .
H14 H -0.473(3) 0.202(2) 0.309(2) 0.038(8) Uiso 1 1 d . . .
H15 H -0.534(3) 0.163(2) 0.124(2) 0.031(7) Uiso 1 1 d . . .
H16 H -0.378(3) 0.089(2) 0.001(2) 0.026(7) Uiso 1 1 d . . .
H17 H -0.175(3) 0.040(2) 0.068(2) 0.018(6) Uiso 1 1 d . . .
H19A H 0.039(3) -0.059(2) 0.2403(19) 0.018(6) Uiso 1 1 d . . .
H19B H -0.042(3) -0.0570(19) 0.132(2) 0.015(5) Uiso 1 1 d . . .
H22 H -0.385(3) -0.238(3) 0.360(3) 0.044(8) Uiso 1 1 d . . .
H23 H -0.534(3) -0.357(2) 0.192(2) 0.022(6) Uiso 1 1 d . . .
H25 H -0.268(3) -0.214(2) 0.033(2) 0.020(6) Uiso 1 1 d . . .
H26 H -0.781(3) 0.661(3) 0.846(2) 0.043(8) Uiso 1 1 d . . .
H27A H -1.189(4) 0.609(3) 0.880(3) 0.062(10) Uiso 1 1 d . . .
H27B H -1.146(4) 0.516(3) 0.924(3) 0.078(12) Uiso 1 1 d . . .
H27C H -1.145(4) 0.501(3) 0.798(3) 0.057(10) Uiso 1 1 d . . .
H28A H -0.923(4) 0.653(3) 1.051(3) 0.063(11) Uiso 1 1 d . . .
H28B H -0.960(3) 0.750(3) 1.027(2) 0.040(8) Uiso 1 1 d . . .
H28C H -0.789(4) 0.728(3) 1.017(3) 0.051(9) Uiso 1 1 d . . .
H3N H -0.073(3) 0.066(2) 0.334(2) 0.016(6) Uiso 1 1 d . . .
H1O H -0.169(3) -0.092(3) 0.436(2) 0.033(8) Uiso 1 1 d . . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N3 165.33(7) . . ?
N1 Cu1 N2 80.56(7) . . ?
N3 Cu1 N2 86.53(7) . . ?
N1 Cu1 Cl1 94.48(5) . . ?
N3 Cu1 Cl1 93.43(5) . . ?
N2 Cu1 Cl1 150.87(6) . . ?
N1 Cu1 Cl2 95.22(5) . . ?
N3 Cu1 Cl2 93.01(5) . . ?
N2 Cu1 Cl2 95.96(6) . . ?
Cl1 Cu1 Cl2 113.11(2) . . ?
C21 O1 H1O 107(2) . . ?
C1 N1 C5 118.77(18) . . ?
C1 N1 Cu1 126.96(15) . . ?
C5 N1 Cu1 114.26(14) . . ?
C6 N2 C7 116.86(18) . . ?
C6 N2 Cu1 108.23(15) . . ?
C7 N2 Cu1 126.99(13) . . ?
C18 N3 C19 115.13(16) . . ?
C18 N3 Cu1 107.37(12) . . ?
C19 N3 Cu1 118.83(13) . . ?
C18 N3 H3N 111.0(16) . . ?
C19 N3 H3N 105.0(16) . . ?
Cu1 N3 H3N 98.1(16) . . ?
O2 N4 O3 123.03(18) . . ?
O2 N4 C24 118.55(18) . . ?
O3 N4 C24 118.42(17) . . ?
N1 C1 C2 122.0(2) . . ?
N1 C1 H1 115.7(15) . . ?
C2 C1 H1 122.3(15) . . ?
C3 C2 C1 119.5(2) . . ?
C3 C2 H2 123.4(18) . . ?
C1 C2 H2 117.1(18) . . ?
C2 C3 C4 118.7(2) . . ?
C2 C3 H3 123(2) . . ?
C4 C3 H3 118(2) . . ?
C5 C4 C3 118.8(2) . . ?
C5 C4 H4 119.6(16) . . ?
C3 C4 H4 121.6(16) . . ?
N1 C5 C4 122.2(2) . . ?
N1 C5 C6 115.63(18) . . ?
C4 C5 C6 122.2(2) . . ?
N2 C6 C5 116.3(2) . . ?
N2 C6 H6 119.9(18) . . ?
C5 C6 H6 117.8(18) . . ?
C8 C7 C12 120.0(2) . . ?
C8 C7 N2 120.86(19) . . ?
C12 C7 N2 119.18(19) . . ?
C9 C8 C7 120.6(2) . . ?
C9 C8 H8 118.9(18) . . ?
C7 C8 H8 120.4(18) . . ?
C8 C9 C10 119.9(2) . . ?
C8 C9 H9 117.4(17) . . ?
C10 C9 H9 122.6(17) . . ?
C11 C10 C9 119.7(2) . . ?
C11 C10 H10 118.7(18) . . ?
C9 C10 H10 121.5(18) . . ?
C10 C11 C12 121.7(2) . . ?
C10 C11 H11 118.4(15) . . ?
C12 C11 H11 120.0(15) . . ?
C11 C12 C7 118.1(2) . . ?
C11 C12 C13 119.77(19) . . ?
C7 C12 C13 122.08(19) . . ?
C18 C13 C14 118.3(2) . . ?
C18 C13 C12 121.55(19) . . ?
C14 C13 C12 120.1(2) . . ?
C15 C14 C13 120.9(2) . . ?
C15 C14 H14 118.9(18) . . ?
C13 C14 H14 120.2(18) . . ?
C14 C15 C16 120.1(2) . . ?
C14 C15 H15 119.8(17) . . ?
C16 C15 H15 120.1(17) . . ?
C15 C16 C17 120.3(2) . . ?
C15 C16 H16 122.4(15) . . ?
C17 C16 H16 117.3(15) . . ?
C18 C17 C16 119.3(2) . . ?
C18 C17 H17 119.7(15) . . ?
C16 C17 H17 121.1(15) . . ?
C17 C18 C13 121.1(2) . . ?
C17 C18 N3 120.02(19) . . ?
C13 C18 N3 118.86(18) . . ?
N3 C19 C20 111.02(16) . . ?
N3 C19 H19A 104.8(13) . . ?
C20 C19 H19A 113.9(13) . . ?
N3 C19 H19B 109.3(14) . . ?
C20 C19 H19B 111.9(14) . . ?
H19A C19 H19B 105.5(19) . . ?
C25 C20 C21 118.62(18) . . ?
C25 C20 C19 122.04(19) . . ?
C21 C20 C19 119.32(18) . . ?
O1 C21 C22 122.7(2) . . ?
O1 C21 C20 116.48(18) . . ?
C22 C21 C20 120.86(19) . . ?
C23 C22 C21 120.2(2) . . ?
C23 C22 H22 119.1(19) . . ?
C21 C22 H22 120.7(19) . . ?
C22 C23 C24 118.6(2) . . ?
C22 C23 H23 121.7(16) . . ?
C24 C23 H23 119.7(16) . . ?
C23 C24 C25 122.2(2) . . ?
C23 C24 N4 118.32(18) . . ?
C25 C24 N4 119.44(19) . . ?
C20 C25 C24 119.5(2) . . ?
C20 C25 H25 121.7(15) . . ?
C24 C25 H25 118.7(15) . . ?
C26 N5 C27 120.6(2) . . ?
C26 N5 C28 120.9(2) . . ?
C27 N5 C28 117.5(3) . . ?
O4 C26 N5 125.8(3) . . ?
O4 C26 H26 121.6(17) . . ?
N5 C26 H26 112.2(17) . . ?
N5 C27 H27A 111(2) . . ?
N5 C27 H27B 109(2) . . ?
H27A C27 H27B 104(3) . . ?
N5 C27 H27C 110(2) . . ?
H27A C27 H27C 113(3) . . ?
H27B C27 H27C 109(3) . . ?
N5 C28 H28A 108(2) . . ?
N5 C28 H28B 108.4(19) . . ?
H28A C28 H28B 110(3) . . ?
N5 C28 H28C 108.2(17) . . ?
H28A C28 H28C 107(3) . . ?
H28B C28 H28C 115(3) . . ?
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
Cu1 N1 2.0069(17) . ?
Cu1 N3 2.0189(16) . ?
Cu1 N2 2.1384(18) . ?
Cu1 Cl1 2.2631(6) . ?
Cu1 Cl2 2.4393(6) . ?
O1 C21 1.351(3) . ?
O1 H1O 0.73(3) . ?
O2 N4 1.227(2) . ?
O3 N4 1.229(2) . ?
N1 C1 1.330(3) . ?
N1 C5 1.348(3) . ?
N2 C6 1.338(3) . ?
N2 C7 1.437(3) . ?
N3 C18 1.448(3) . ?
N3 C19 1.495(2) . ?
N3 H3N 0.86(2) . ?
N4 C24 1.462(3) . ?
C1 C2 1.390(3) . ?
C1 H1 0.92(3) . ?
C2 C3 1.374(4) . ?
C2 H2 0.86(3) . ?
C3 C4 1.389(4) . ?
C3 H3 0.84(3) . ?
C4 C5 1.387(3) . ?
C4 H4 0.91(3) . ?
C5 C6 1.468(3) . ?
C6 H6 0.85(3) . ?
C7 C8 1.392(3) . ?
C7 C12 1.409(3) . ?
C8 C9 1.384(3) . ?
C8 H8 0.91(3) . ?
C9 C10 1.387(4) . ?
C9 H9 0.94(3) . ?
C10 C11 1.381(4) . ?
C10 H10 0.92(3) . ?
C11 C12 1.396(3) . ?
C11 H11 0.94(2) . ?
C12 C13 1.489(3) . ?
C13 C18 1.397(3) . ?
C13 C14 1.403(3) . ?
C14 C15 1.378(4) . ?
C14 H14 0.94(3) . ?
C15 C16 1.383(4) . ?
C15 H15 0.92(3) . ?
C16 C17 1.395(3) . ?
C16 H16 0.96(3) . ?
C17 C18 1.387(3) . ?
C17 H17 0.93(2) . ?
C19 C20 1.510(3) . ?
C19 H19A 1.02(2) . ?
C19 H19B 0.94(2) . ?
C20 C25 1.384(3) . ?
C20 C21 1.411(3) . ?
C21 C22 1.393(3) . ?
C22 C23 1.383(3) . ?
C22 H22 0.93(3) . ?
C23 C24 1.384(3) . ?
C23 H23 0.88(3) . ?
C24 C25 1.391(3) . ?
C25 H25 0.91(3) . ?
O4 C26 1.228(3) . ?
N5 C26 1.324(3) . ?
N5 C27 1.439(4) . ?
N5 C28 1.447(4) . ?
C26 H26 1.02(3) . ?
C27 H27A 1.00(4) . ?
C27 H27B 1.04(4) . ?
C27 H27C 0.92(4) . ?
C28 H28A 0.90(4) . ?
C28 H28B 0.91(3) . ?
C28 H28C 1.09(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
N3 H3N O1 0.86(2) 2.23(2) 2.860(2) 130(2) .
O1 H1O Cl2 0.73(3) 2.33(3) 3.0620(18) 178(3) 2_556
