#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:21:14 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179786 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/82/7008250.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_7008250
loop_
_publ_author_name
'Yang, Gaosheng'
'Miao, Ren'
'Li, Yizhi'
'Hong, Jing'
'Zhao, Chuenmei'
'Guo, Zijian'
'Zhu, Longgen'
_publ_section_title
;
 Synergic effect of two metal centers in catalytic hydrolysis of
 methionine-containing peptides promoted by dinuclear palladium(II)
 hexaazacyclooctadecane complex.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1613
_journal_page_last               1619
_journal_paper_doi               10.1039/b500210a
_journal_year                    2005
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C12 H31 N6 O Pd2, 3(Cl O4)'
_chemical_formula_sum            'C12 H31 Cl3 N6 O13 Pd2'
_chemical_formula_weight         786.58
_chemical_name_common
;
(I-Hydroxo)-(I-1,4,7,10,13,16-hexa-azacyclo-octadecane)-di-
palladinm triperchlorate
;
_chemical_name_systematic
;
(I-Hydroxo)-(I-1,4,7,10,13,16-hexa-azacyclo-octadecane)-di-
palladinm triperchlorate
;
_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                   9.5368(7)
_cell_length_b                   13.2019(10)
_cell_length_c                   19.8900(16)
_cell_measurement_reflns_used    5542
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.83
_cell_measurement_theta_min      2.37
_cell_volume                     2504.2(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13483
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    1.829
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.086
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         2791
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.08P)²+1.88P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1244
_reflns_number_gt                2361
_reflns_number_total             2791
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b500210a.txt
_cod_data_source_block           31109am
_cod_depositor_comments
;
The following automatic conversions were performed:
'_chemical_absolute_configuration' value 'UNK' changed to 'unk' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_symmetry_cell_setting'
value 'Orthorhombic' changed to 'orthorhombic' 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      'P2(1)2(1)2(1) '
_cod_database_code               7008250
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
Pd1 Pd 0.51519(9) -0.01965(5) 0.08872(4) 0.0458(2) Uani 1 1 d . . .
Pd2 Pd 0.49863(8) 0.01009(5) 0.24268(4) 0.0440(2) Uani 1 1 d . . .
C1 C 0.2732(10) 0.0622(10) 0.0173(6) 0.046(3) Uani 1 1 d . . .
H1A H 0.2624 0.1338 0.0272 0.056 Uiso 1 1 calc R . .
H1B H 0.1876 0.0381 -0.0036 0.056 Uiso 1 1 calc R . .
C2 C 0.3978(11) 0.0456(10) -0.0295(6) 0.054(3) Uani 1 1 d . . .
H2A H 0.3970 -0.0235 -0.0460 0.064 Uiso 1 1 calc R . .
H2B H 0.3905 0.0907 -0.0678 0.064 Uiso 1 1 calc R . .
C3 C 0.6575(12) 0.0420(9) -0.0292(7) 0.057(3) Uani 1 1 d . . .
H3A H 0.6810 0.0954 -0.0607 0.068 Uiso 1 1 calc R . .
H3B H 0.6499 -0.0215 -0.0535 0.068 Uiso 1 1 calc R . .
C4 C 0.7690(11) 0.0343(10) 0.0268(6) 0.054(3) Uani 1 1 d . . .
H4A H 0.8563 0.0099 0.0077 0.065 Uiso 1 1 calc R . .
H4B H 0.7859 0.1012 0.0454 0.065 Uiso 1 1 calc R . .
C5 C 0.8149(12) -0.0300(8) 0.1392(5) 0.048(2) Uani 1 1 d . . .
H5A H 0.9117 -0.0309 0.1244 0.058 Uiso 1 1 calc R . .
H5B H 0.7992 -0.0909 0.1655 0.058 Uiso 1 1 calc R . .
C6 C 0.7939(12) 0.0608(8) 0.1843(5) 0.048(2) Uani 1 1 d . . .
H6A H 0.8852 0.0870 0.1970 0.058 Uiso 1 1 calc R . .
H6B H 0.7463 0.1131 0.1589 0.058 Uiso 1 1 calc R . .
C7 C 0.7308(10) 0.1237(8) 0.2953(5) 0.039(2) Uani 1 1 d . . .
H7A H 0.7340 0.1885 0.2723 0.047 Uiso 1 1 calc R . .
H7B H 0.8183 0.1149 0.3194 0.047 Uiso 1 1 calc R . .
C8 C 0.6094(12) 0.1229(9) 0.3447(6) 0.050(3) Uani 1 1 d . . .
H8A H 0.6131 0.0621 0.3720 0.060 Uiso 1 1 calc R . .
H8B H 0.6155 0.1812 0.3742 0.060 Uiso 1 1 calc R . .
C9 C 0.3526(10) 0.1138(8) 0.3450(5) 0.040(2) Uani 1 1 d . . .
H9A H 0.3267 0.1765 0.3671 0.048 Uiso 1 1 calc R . .
H9B H 0.3635 0.0612 0.3786 0.048 Uiso 1 1 calc R . .
C10 C 0.2447(11) 0.0840(8) 0.2932(6) 0.047(3) Uani 1 1 d . . .
H10A H 0.1562 0.0705 0.3155 0.057 Uiso 1 1 calc R . .
H10B H 0.2305 0.1400 0.2624 0.057 Uiso 1 1 calc R . .
C11 C 0.2009(12) -0.0244(9) 0.1961(5) 0.050(3) Uani 1 1 d . . .
H11A H 0.1032 -0.0179 0.2091 0.060 Uiso 1 1 calc R . .
H11B H 0.2155 -0.0937 0.1815 0.060 Uiso 1 1 calc R . .
C12 C 0.2284(11) 0.0463(8) 0.1363(5) 0.044(2) Uani 1 1 d . . .
H12A H 0.1386 0.0722 0.1211 0.053 Uiso 1 1 calc R . .
H12B H 0.2819 0.1037 0.1527 0.053 Uiso 1 1 calc R . .
Cl1 Cl 0.9586(3) 0.27491(18) 0.46074(12) 0.0430(6) Uani 1 1 d . . .
Cl2 Cl 0.0402(3) 0.3200(2) 0.19096(14) 0.0531(6) Uani 1 1 d . . .
Cl3 Cl 0.5246(3) 0.3029(2) 0.11709(14) 0.0589(7) Uani 1 1 d . . .
N1 N 0.3005(9) 0.0061(7) 0.0788(5) 0.051(2) Uani 1 1 d . . .
H1C H 0.2622 -0.0562 0.0719 0.061 Uiso 1 1 calc R . .
N2 N 0.5279(10) 0.0648(6) 0.0057(4) 0.0446(19) Uani 1 1 d . . .
H2C H 0.5296 0.1312 0.0181 0.054 Uiso 1 1 calc R . .
N3 N 0.7248(9) -0.0336(7) 0.0803(4) 0.044(2) Uani 1 1 d . . .
H3C H 0.7379 -0.0968 0.0631 0.053 Uiso 1 1 calc R . .
N4 N 0.7139(9) 0.0409(6) 0.2453(4) 0.0434(19) Uani 1 1 d . . .
H4C H 0.7543 -0.0146 0.2643 0.052 Uiso 1 1 calc R . .
N5 N 0.4778(10) 0.1259(6) 0.3069(4) 0.0472(19) Uani 1 1 d . . .
H5C H 0.4731 0.1849 0.2833 0.057 Uiso 1 1 calc R . .
N6 N 0.2873(9) -0.0060(6) 0.2549(4) 0.045(2) Uani 1 1 d . . .
H6C H 0.2748 -0.0601 0.2827 0.054 Uiso 1 1 calc R . .
O1 O 0.5119(7) -0.1094(5) 0.1751(3) 0.0418(15) Uani 1 1 d . . .
H1F H 0.5865 -0.1029 0.1521 0.050 Uiso 1 1 d R . .
O11 O 0.8439(8) 0.2967(6) 0.4160(4) 0.0543(18) Uani 1 1 d . . .
O12 O 1.0878(8) 0.2397(6) 0.4296(5) 0.063(2) Uani 1 1 d . . .
O13 O 0.9342(8) 0.2159(6) 0.5209(4) 0.057(2) Uani 1 1 d . . .
O14 O 0.9633(8) 0.3782(5) 0.4857(3) 0.0525(18) Uani 1 1 d . . .
O21 O 0.0436(8) 0.4283(5) 0.1806(3) 0.0487(17) Uani 1 1 d . . .
O22 O -0.0788(7) 0.2862(6) 0.2305(4) 0.0469(17) Uani 1 1 d . . .
O23 O 0.1625(8) 0.3133(6) 0.2340(4) 0.058(2) Uani 1 1 d . . .
O24 O 0.0464(8) 0.2615(6) 0.1298(4) 0.061(2) Uani 1 1 d . . .
O31 O 0.6622(8) 0.3413(6) 0.1315(4) 0.0556(19) Uani 1 1 d . . .
O32 O 0.4961(9) 0.2698(5) 0.0493(3) 0.0533(17) Uani 1 1 d . . .
O33 O 0.5065(8) 0.2245(5) 0.1674(3) 0.0463(16) Uani 1 1 d . . .
O34 O 0.4423(7) 0.3944(5) 0.1252(3) 0.0480(17) Uani 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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.0000 '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
N2 Pd1 N3 85.5(4) . . ?
N2 Pd1 N1 83.7(4) . . ?
N3 Pd1 N1 169.0(4) . . ?
N2 Pd1 O1 177.3(3) . . ?
N3 Pd1 O1 91.8(3) . . ?
N1 Pd1 O1 99.0(3) . . ?
N2 Pd1 Pd2 138.7(2) . . ?
N3 Pd1 Pd2 98.3(2) . . ?
N1 Pd1 Pd2 91.3(3) . . ?
O1 Pd1 Pd2 41.93(16) . . ?
N2 Pd1 H1F 153.5 . . ?
N3 Pd1 H1F 68.2 . . ?
N1 Pd1 H1F 122.4 . . ?
O1 Pd1 H1F 23.8 . . ?
Pd2 Pd1 H1F 53.5 . . ?
N5 Pd2 N6 84.6(4) . . ?
N5 Pd2 O1 177.7(3) . . ?
N6 Pd2 O1 93.3(3) . . ?
N5 Pd2 N4 86.2(4) . . ?
N6 Pd2 N4 170.2(3) . . ?
O1 Pd2 N4 96.0(3) . . ?
N5 Pd2 Pd1 137.2(2) . . ?
N6 Pd2 Pd1 98.9(2) . . ?
O1 Pd2 Pd1 42.21(16) . . ?
N4 Pd2 Pd1 90.0(2) . . ?
N1 C1 C2 107.5(9) . . ?
N1 C1 H1A 110.2 . . ?
C2 C1 H1A 110.2 . . ?
N1 C1 H1B 110.2 . . ?
C2 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
N2 C2 C1 110.3(9) . . ?
N2 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
N2 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
N2 C3 C4 104.8(10) . . ?
N2 C3 H3A 110.8 . . ?
C4 C3 H3A 110.8 . . ?
N2 C3 H3B 110.8 . . ?
C4 C3 H3B 110.8 . . ?
H3A C3 H3B 108.9 . . ?
N3 C4 C3 111.6(9) . . ?
N3 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
N3 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
N3 C5 C6 115.2(9) . . ?
N3 C5 H5A 108.5 . . ?
C6 C5 H5A 108.5 . . ?
N3 C5 H5B 108.5 . . ?
C6 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
N4 C6 C5 114.9(9) . . ?
N4 C6 H6A 108.5 . . ?
C5 C6 H6A 108.5 . . ?
N4 C6 H6B 108.5 . . ?
C5 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
N4 C7 C8 110.2(8) . . ?
N4 C7 H7A 109.6 . . ?
C8 C7 H7A 109.6 . . ?
N4 C7 H7B 109.6 . . ?
C8 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
N5 C8 C7 108.8(9) . . ?
N5 C8 H8A 109.9 . . ?
C7 C8 H8A 109.9 . . ?
N5 C8 H8B 109.9 . . ?
C7 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
N5 C9 C10 103.8(9) . . ?
N5 C9 H9A 111.0 . . ?
C10 C9 H9A 111.0 . . ?
N5 C9 H9B 111.0 . . ?
C10 C9 H9B 111.0 . . ?
H9A C9 H9B 109.0 . . ?
N6 C10 C9 112.1(9) . . ?
N6 C10 H10A 109.2 . . ?
C9 C10 H10A 109.2 . . ?
N6 C10 H10B 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
N6 C11 C12 115.2(8) . . ?
N6 C11 H11A 108.5 . . ?
C12 C11 H11A 108.5 . . ?
N6 C11 H11B 108.5 . . ?
C12 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
N1 C12 C11 118.3(9) . . ?
N1 C12 H12A 107.7 . . ?
C11 C12 H12A 107.7 . . ?
N1 C12 H12B 107.7 . . ?
C11 C12 H12B 107.7 . . ?
H12A C12 H12B 107.1 . . ?
O11 Cl1 O13 119.8(5) . . ?
O11 Cl1 O14 92.7(5) . . ?
O13 Cl1 O14 103.2(4) . . ?
O11 Cl1 O12 116.4(5) . . ?
O13 Cl1 O12 108.5(5) . . ?
O14 Cl1 O12 114.8(5) . . ?
O24 Cl2 O21 114.1(5) . . ?
O24 Cl2 O23 115.6(5) . . ?
O21 Cl2 O23 97.3(4) . . ?
O24 Cl2 O22 109.0(4) . . ?
O21 Cl2 O22 113.5(5) . . ?
O23 Cl2 O22 106.9(4) . . ?
O31 Cl3 O32 117.8(5) . . ?
O31 Cl3 O33 102.9(5) . . ?
O32 Cl3 O33 113.9(4) . . ?
O31 Cl3 O34 100.3(5) . . ?
O32 Cl3 O34 104.7(4) . . ?
O33 Cl3 O34 117.0(4) . . ?
C12 N1 C1 113.3(9) . . ?
C12 N1 Pd1 117.1(7) . . ?
C1 N1 Pd1 109.8(6) . . ?
C12 N1 H1C 105.2 . . ?
C1 N1 H1C 105.2 . . ?
Pd1 N1 H1C 105.2 . . ?
C2 N2 C3 117.6(8) . . ?
C2 N2 Pd1 104.5(6) . . ?
C3 N2 Pd1 109.4(7) . . ?
C2 N2 H2C 108.4 . . ?
C3 N2 H2C 108.4 . . ?
Pd1 N2 H2C 108.4 . . ?
C4 N3 C5 113.5(8) . . ?
C4 N3 Pd1 107.0(7) . . ?
C5 N3 Pd1 121.1(7) . . ?
C4 N3 H3C 104.5 . . ?
C5 N3 H3C 104.5 . . ?
Pd1 N3 H3C 104.5 . . ?
C6 N4 C7 111.6(8) . . ?
C6 N4 Pd2 121.8(6) . . ?
C7 N4 Pd2 105.4(6) . . ?
C6 N4 H4C 105.6 . . ?
C7 N4 H4C 105.6 . . ?
Pd2 N4 H4C 105.6 . . ?
C9 N5 C8 116.3(7) . . ?
C9 N5 Pd2 109.7(7) . . ?
C8 N5 Pd2 102.8(6) . . ?
C9 N5 H5C 109.3 . . ?
C8 N5 H5C 109.2 . . ?
Pd2 N5 H5C 109.2 . . ?
C11 N6 C10 113.3(9) . . ?
C11 N6 Pd2 118.8(7) . . ?
C10 N6 Pd2 104.5(6) . . ?
C11 N6 H6C 106.5 . . ?
C10 N6 H6C 106.5 . . ?
Pd2 N6 H6C 106.5 . . ?
Pd2 O1 Pd1 95.9(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
Pd1 N2 1.996(7) . ?
Pd1 N3 2.014(8) . ?
Pd1 N1 2.084(9) . ?
Pd1 O1 2.088(6) . ?
Pd1 Pd2 3.0913(11) . ?
Pd2 N5 2.002(8) . ?
Pd2 N6 2.041(8) . ?
Pd2 O1 2.076(6) . ?
Pd2 N4 2.094(8) . ?
C1 N1 1.453(14) . ?
C1 C2 1.526(15) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N2 1.447(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N2 1.450(14) . ?
C3 C4 1.543(17) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N3 1.454(14) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 N3 1.454(13) . ?
C5 C6 1.510(14) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N4 1.456(14) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N4 1.486(13) . ?
C7 C8 1.518(15) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N5 1.464(15) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N5 1.422(13) . ?
C9 C10 1.508(15) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N6 1.469(14) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N6 1.451(13) . ?
C11 C12 1.535(16) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N1 1.437(13) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
Cl1 O11 1.439(8) . ?
Cl1 O13 1.447(8) . ?
Cl1 O14 1.452(7) . ?
Cl1 O12 1.456(9) . ?
Cl2 O24 1.441(9) . ?
Cl2 O21 1.445(7) . ?
Cl2 O23 1.450(8) . ?
Cl2 O22 1.451(7) . ?
Cl3 O31 1.436(8) . ?
Cl3 O32 1.443(7) . ?
Cl3 O33 1.450(6) . ?
Cl3 O34 1.450(8) . ?
N1 H1C 0.9100 . ?
N2 H2C 0.9100 . ?
N3 H3C 0.9100 . ?
N4 H4C 0.9100 . ?
N5 H5C 0.9100 . ?
N6 H6C 0.9100 . ?
O1 H1F 0.8500 . ?
