#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/61/7006156.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_7006156
loop_
_publ_author_name
'Siegfried, Liselotte'
'McMahon, C. Niamh'
'Baumeister, Jan'
'Neuburger, Markus'
'Kaden, Thomas A.'
'Anandaram, Sreekanth'
'Palivan, Cornelia G.'
_publ_section_title
;
 Homo- and heteropolynuclear Ni2+ and Cu2+ complexes of polytopic
 ligands, consisting of a tren unit substituted with three 12-membered
 tetraazamacrocycles.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4797
_journal_page_last               4810
_journal_paper_doi               10.1039/b709422a
_journal_year                    2007
_chemical_formula_moiety         'C11 H30 Cu N5 O, 3(Cl O4)'
_chemical_formula_sum            'C11 H30 Cl3 Cu N5 O13'
_chemical_formula_weight         610.29
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             06-09-08
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 104.341(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5959(10)
_cell_length_b                   12.1317(10)
_cell_length_c                   14.2676(10)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    173
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2280.0(3)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.099
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            47840
_diffrn_reflns_theta_full        28.505
_diffrn_reflns_theta_max         28.505
_diffrn_reflns_theta_min         1.853
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.382
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_description       plate
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3292
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.000260
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
8.66 -4.25 6.33
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0575
_refine_ls_wR_factor_gt          0.0355
_refine_ls_wR_factor_ref         0.0355
_reflns_limit_h_max              17
_reflns_limit_h_min              -18
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                3292
_reflns_number_total             5774
_reflns_threshold_expression     I>3.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          2.026(3)
_oxford_structure_analysis_title '3121704 siegfried_cu_173k'
_cod_data_source_file            b709422a.txt
_cod_data_source_block           CuMac12_173k
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 21/n'
_cod_original_formula_sum        'C11 H30 Cl3 Cu1 N5 O13'
_cod_database_code               7006156
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cu1 Cu 0.00051(2) 0.25887(3) 0.29794(2) 0.0212 1.0000 Uani . . . . . .
N1 N -0.03463(17) 0.4014(2) 0.21942(16) 0.0218 1.0000 Uani . . . . . .
C1 C -0.0337(2) 0.3742(3) 0.1178(2) 0.0289 1.0000 Uani . . . . . .
C2 C -0.0515(2) 0.2517(3) 0.09981(19) 0.0306 1.0000 Uani . . . . . .
N2 N 0.02206(18) 0.1918(2) 0.17636(18) 0.0268 1.0000 Uani D U . . . .
C3 C 0.0027(3) 0.0717(3) 0.1785(2) 0.0332 1.0000 Uani . . . . . .
C4 C -0.0707(2) 0.0503(3) 0.2404(2) 0.0323 1.0000 Uani . . . . . .
N3 N -0.02948(18) 0.1055(2) 0.33540(18) 0.0277 1.0000 Uani D U . . . .
C5 C -0.1024(2) 0.1129(3) 0.3972(2) 0.0301 1.0000 Uani . . . . . .
C6 C -0.1645(2) 0.2166(3) 0.3721(2) 0.0284 1.0000 Uani . . . . . .
N4 N -0.09328(18) 0.3105(2) 0.37704(17) 0.0240 1.0000 Uani D U . . . .
C7 C -0.1429(2) 0.4144(3) 0.3351(2) 0.0289 1.0000 Uani . . . . . .
C8 C -0.1396(2) 0.4227(2) 0.2296(2) 0.0267 1.0000 Uani . . . . . .
C9 C 0.0370(2) 0.4916(2) 0.2587(2) 0.0259 1.0000 Uani . . . . . .
C10 C 0.0201(2) 0.5955(3) 0.1975(2) 0.0303 1.0000 Uani . . . . . .
N5 N 0.08543(19) 0.6855(2) 0.24948(18) 0.0295 1.0000 Uani D U . . . .
C11 C 0.0881(3) 0.7818(3) 0.1861(3) 0.0414 1.0000 Uani . . . . . .
O1 O 0.15710(16) 0.2816(2) 0.37882(18) 0.0397 1.0000 Uani D U . . . .
Cl11 Cl 0.25026(6) -0.04207(8) 0.40851(6) 0.0373 1.0000 Uani . . . . . .
O11 O 0.3037(2) -0.0736(3) 0.5031(2) 0.0554 1.0000 Uani . . . . . .
O12 O 0.14339(18) -0.0583(3) 0.39478(19) 0.0520 1.0000 Uani . . . . . .
O13 O 0.2834(2) -0.1076(3) 0.3391(2) 0.0677 1.0000 Uani . . . . . .
O14 O 0.2712(3) 0.0716(3) 0.3921(3) 0.0792 1.0000 Uani . . . . . .
Cl21 Cl 0.11325(5) 0.25263(6) 0.62225(5) 0.0278 1.0000 Uani . . . . . .
O21 O 0.11621(19) 0.2165(2) 0.71883(19) 0.0472 1.0000 Uani . . . . . .
O22 O 0.1150(2) 0.1600(2) 0.5616(2) 0.0542 1.0000 Uani . . . . . .
O23 O 0.02051(16) 0.3146(2) 0.58694(16) 0.0382 1.0000 Uani . . . . . .
O24 O 0.19852(18) 0.3215(2) 0.6243(2) 0.0474 1.0000 Uani . . . . . .
Cl31 Cl 0.28320(5) 0.56830(6) 0.44727(6) 0.0313 1.0000 Uani . . . . . .
O31 O 0.1857(2) 0.5891(3) 0.4630(2) 0.0678 1.0000 Uani . . . . . .
O32 O 0.28040(19) 0.6056(3) 0.3507(2) 0.0573 1.0000 Uani . . . . . .
O33 O 0.3607(2) 0.6241(3) 0.5148(3) 0.0716 1.0000 Uani . . . . . .
O34 O 0.3038(2) 0.4534(2) 0.4527(3) 0.0650 1.0000 Uani . . . . . .
H1 H 0.0884 0.2009 0.1667 0.0379 1.0000 Uiso DR U . . . .
H2 H 0.0293 0.0663 0.3691 0.0256 1.0000 Uiso DR U . . . .
H3 H -0.0566 0.3244 0.4422 0.0251 1.0000 Uiso DR U . . . .
H4 H 0.1537 0.6664 0.2806 0.0354 1.0000 Uiso DR U . . . .
H5 H 0.0681 0.7089 0.3073 0.0360 1.0000 Uiso DR U . . . .
H6 H 0.1817 0.2162 0.4133 0.0537 1.0000 Uiso DR U . . . .
H7 H 0.1821 0.3440 0.4174 0.0511 1.0000 Uiso DR U . . . .
H11 H 0.0310 0.3938 0.1069 0.0345 1.0000 Uiso R . . . . .
H12 H -0.0863 0.4148 0.0742 0.0345 1.0000 Uiso R . . . . .
H21 H -0.0416 0.2326 0.0375 0.0361 1.0000 Uiso R . . . . .
H22 H -0.1195 0.2331 0.1022 0.0361 1.0000 Uiso R . . . . .
H31 H 0.0654 0.0338 0.2053 0.0402 1.0000 Uiso R . . . . .
H32 H -0.0259 0.0457 0.1140 0.0402 1.0000 Uiso R . . . . .
H41 H -0.0768 -0.0275 0.2497 0.0382 1.0000 Uiso R . . . . .
H42 H -0.1362 0.0802 0.2097 0.0382 1.0000 Uiso R . . . . .
H51 H -0.0659 0.1150 0.4640 0.0363 1.0000 Uiso R . . . . .
H52 H -0.1465 0.0499 0.3861 0.0363 1.0000 Uiso R . . . . .
H61 H -0.2053 0.2276 0.4174 0.0349 1.0000 Uiso R . . . . .
H62 H -0.2077 0.2107 0.3080 0.0349 1.0000 Uiso R . . . . .
H71 H -0.1077 0.4760 0.3703 0.0362 1.0000 Uiso R . . . . .
H72 H -0.2122 0.4147 0.3394 0.0362 1.0000 Uiso R . . . . .
H81 H -0.1603 0.4954 0.2061 0.0323 1.0000 Uiso R . . . . .
H82 H -0.1851 0.3693 0.1924 0.0323 1.0000 Uiso R . . . . .
H91 H 0.1048 0.4658 0.2632 0.0307 1.0000 Uiso R . . . . .
H92 H 0.0297 0.5097 0.3222 0.0307 1.0000 Uiso R . . . . .
H101 H 0.0370 0.5815 0.1371 0.0354 1.0000 Uiso R . . . . .
H102 H -0.0499 0.6172 0.1854 0.0354 1.0000 Uiso R . . . . .
H111 H 0.1310 0.8379 0.2223 0.0487 1.0000 Uiso R . . . . .
H112 H 0.1144 0.7594 0.1325 0.0487 1.0000 Uiso R . . . . .
H113 H 0.0206 0.8104 0.1624 0.0487 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Cu1 . N2 . 86.19(10) yes
N1 . Cu1 . N3 . 153.17(10) yes
N2 . Cu1 . N3 . 86.40(11) yes
N1 . Cu1 . N4 . 87.10(10) yes
N2 . Cu1 . N4 . 150.02(10) yes
N3 . Cu1 . N4 . 86.56(10) yes
N1 . Cu1 . O1 . 104.36(9) yes
N2 . Cu1 . O1 . 100.21(10) yes
N3 . Cu1 . O1 . 102.32(9) yes
N4 . Cu1 . O1 . 109.76(10) yes
Cu1 . N1 . C1 . 106.68(18) yes
Cu1 . N1 . C8 . 101.05(17) yes
C1 . N1 . C8 . 111.9(2) yes
Cu1 . N1 . C9 . 111.94(16) yes
C1 . N1 . C9 . 111.7(2) yes
C8 . N1 . C9 . 113.0(2) yes
N1 . C1 . C2 . 110.0(2) yes
N1 . C1 . H11 . 109.3 no
C2 . C1 . H11 . 109.3 no
N1 . C1 . H12 . 109.3 no
C2 . C1 . H12 . 109.3 no
H11 . C1 . H12 . 109.5 no
C1 . C2 . N2 . 107.8(2) yes
C1 . C2 . H21 . 109.9 no
N2 . C2 . H21 . 109.9 no
C1 . C2 . H22 . 109.9 no
N2 . C2 . H22 . 109.9 no
H21 . C2 . H22 . 109.5 no
C2 . N2 . Cu1 . 102.90(18) yes
C2 . N2 . C3 . 114.1(2) yes
Cu1 . N2 . C3 . 108.46(19) yes
C2 . N2 . H1 . 109.2 no
Cu1 . N2 . H1 . 115.2 no
C3 . N2 . H1 . 107.2 no
N2 . C3 . C4 . 109.1(2) yes
N2 . C3 . H31 . 109.6 no
C4 . C3 . H31 . 109.6 no
N2 . C3 . H32 . 109.6 no
C4 . C3 . H32 . 109.6 no
H31 . C3 . H32 . 109.5 no
C3 . C4 . N3 . 107.5(2) yes
C3 . C4 . H41 . 110.0 no
N3 . C4 . H41 . 110.0 no
C3 . C4 . H42 . 110.0 no
N3 . C4 . H42 . 110.0 no
H41 . C4 . H42 . 109.5 no
C4 . N3 . Cu1 . 103.28(19) yes
C4 . N3 . C5 . 114.3(2) yes
Cu1 . N3 . C5 . 108.20(18) yes
C4 . N3 . H2 . 108.4 no
Cu1 . N3 . H2 . 113.4 no
C5 . N3 . H2 . 109.3 no
N3 . C5 . C6 . 109.0(2) yes
N3 . C5 . H51 . 109.6 no
C6 . C5 . H51 . 109.6 no
N3 . C5 . H52 . 109.6 no
C6 . C5 . H52 . 109.6 no
H51 . C5 . H52 . 109.5 no
C5 . C6 . N4 . 108.0(2) yes
C5 . C6 . H61 . 109.8 no
N4 . C6 . H61 . 109.8 no
C5 . C6 . H62 . 109.8 no
N4 . C6 . H62 . 109.8 no
H61 . C6 . H62 . 109.5 no
C6 . N4 . Cu1 . 103.42(18) yes
C6 . N4 . C7 . 114.0(2) yes
Cu1 . N4 . C7 . 109.12(18) yes
C6 . N4 . H3 . 111.0 no
Cu1 . N4 . H3 . 110.6 no
C7 . N4 . H3 . 108.6 no
N4 . C7 . C8 . 109.6(2) yes
N4 . C7 . H71 . 109.5 no
C8 . C7 . H71 . 109.5 no
N4 . C7 . H72 . 109.5 no
C8 . C7 . H72 . 109.5 no
H71 . C7 . H72 . 109.5 no
C7 . C8 . N1 . 110.4(2) yes
C7 . C8 . H81 . 109.2 no
N1 . C8 . H81 . 109.2 no
C7 . C8 . H82 . 109.2 no
N1 . C8 . H82 . 109.2 no
H81 . C8 . H82 . 109.5 no
N1 . C9 . C10 . 113.8(2) yes
N1 . C9 . H91 . 108.4 no
C10 . C9 . H91 . 108.4 no
N1 . C9 . H92 . 108.4 no
C10 . C9 . H92 . 108.4 no
H91 . C9 . H92 . 109.5 no
C9 . C10 . N5 . 109.7(2) yes
C9 . C10 . H101 . 109.4 no
N5 . C10 . H101 . 109.4 no
C9 . C10 . H102 . 109.4 no
N5 . C10 . H102 . 109.4 no
H101 . C10 . H102 . 109.5 no
C10 . N5 . C11 . 112.1(2) yes
C10 . N5 . H4 . 116.5 no
C11 . N5 . H4 . 107.9 no
C10 . N5 . H5 . 113.9 no
C11 . N5 . H5 . 110.0 no
H4 . N5 . H5 . 95.2 no
N5 . C11 . H111 . 109.5 no
N5 . C11 . H112 . 109.5 no
H111 . C11 . H112 . 109.5 no
N5 . C11 . H113 . 109.5 no
H111 . C11 . H113 . 109.5 no
H112 . C11 . H113 . 109.5 no
Cu1 . O1 . H6 . 110.0 no
Cu1 . O1 . H7 . 124.9 no
H6 . O1 . H7 . 109.7 no
O11 . Cl11 . O12 . 110.90(17) yes
O11 . Cl11 . O13 . 109.6(2) yes
O12 . Cl11 . O13 . 108.25(18) yes
O11 . Cl11 . O14 . 109.8(2) yes
O12 . Cl11 . O14 . 110.1(2) yes
O13 . Cl11 . O14 . 108.2(2) yes
O21 . Cl21 . O22 . 109.97(18) yes
O21 . Cl21 . O23 . 107.90(15) yes
O22 . Cl21 . O23 . 110.05(15) yes
O21 . Cl21 . O24 . 109.27(16) yes
O22 . Cl21 . O24 . 109.92(18) yes
O23 . Cl21 . O24 . 109.70(16) yes
O31 . Cl31 . O32 . 106.86(17) yes
O31 . Cl31 . O33 . 112.0(2) yes
O32 . Cl31 . O33 . 109.9(2) yes
O31 . Cl31 . O34 . 110.2(2) yes
O32 . Cl31 . O34 . 108.6(2) yes
O33 . Cl31 . O34 . 109.26(18) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 . N1 . 2.052(2) yes
Cu1 . N2 . 2.002(3) yes
Cu1 . N3 . 2.006(3) yes
Cu1 . N4 . 2.001(2) yes
Cu1 . O1 . 2.173(2) yes
N1 . C1 . 1.491(4) yes
N1 . C8 . 1.493(3) yes
N1 . C9 . 1.479(4) yes
C1 . C2 . 1.516(5) yes
C1 . H11 . 0.960 no
C1 . H12 . 0.960 no
C2 . N2 . 1.477(4) yes
C2 . H21 . 0.960 no
C2 . H22 . 0.960 no
N2 . C3 . 1.483(4) yes
N2 . H1 . 0.952 no
C3 . C4 . 1.510(5) yes
C3 . H31 . 0.960 no
C3 . H32 . 0.960 no
C4 . N3 . 1.491(4) yes
C4 . H41 . 0.960 no
C4 . H42 . 0.960 no
N3 . C5 . 1.484(4) yes
N3 . H2 . 0.952 no
C5 . C6 . 1.508(4) yes
C5 . H51 . 0.960 no
C5 . H52 . 0.960 no
C6 . N4 . 1.485(4) yes
C6 . H61 . 0.960 no
C6 . H62 . 0.960 no
N4 . C7 . 1.484(4) yes
N4 . H3 . 0.955 no
C7 . C8 . 1.519(4) yes
C7 . H71 . 0.960 no
C7 . H72 . 0.960 no
C8 . H81 . 0.960 no
C8 . H82 . 0.960 no
C9 . C10 . 1.519(4) yes
C9 . H91 . 0.960 no
C9 . H92 . 0.960 no
C10 . N5 . 1.485(4) yes
C10 . H101 . 0.960 no
C10 . H102 . 0.960 no
N5 . C11 . 1.483(4) yes
N5 . H4 . 0.954 no
N5 . H5 . 0.956 no
C11 . H111 . 0.960 no
C11 . H112 . 0.960 no
C11 . H113 . 0.960 no
O1 . H6 . 0.950 no
O1 . H7 . 0.948 no
Cl11 . O11 . 1.418(3) yes
Cl11 . O12 . 1.431(2) yes
Cl11 . O13 . 1.427(3) yes
Cl11 . O14 . 1.439(3) yes
Cl21 . O21 . 1.437(3) yes
Cl21 . O22 . 1.422(3) yes
Cl21 . O23 . 1.447(2) yes
Cl21 . O24 . 1.423(2) yes
Cl31 . O31 . 1.421(3) yes
Cl31 . O32 . 1.442(3) yes
Cl31 . O33 . 1.413(3) yes
Cl31 . O34 . 1.421(3) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
N2 . H1 . O32 3_545 142 0.95 2.19 2.995(2) yes
N3 . H2 . O12 . 158 0.95 2.13 3.034(2) yes
N4 . H3 . O23 . 166 0.95 2.08 3.012(2) yes
N5 . H4 . O32 . 170 0.95 1.91 2.856(2) yes
N5 . H5 . O23 2_566 149 0.96 2.17 3.031(2) yes
O1 . H6 . O14 . 137 0.95 2.20 2.964(2) yes
O1 . H7 . O34 . 143 0.95 2.08 2.896(2) yes
