#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:52:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179310 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/07/4320703.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_4320703
loop_
_publ_author_name
'Sylvia Ross'
'Thomas Weyhermüller'
'Eckhard Bill'
'Karl Wieghardt'
'Phalguni Chaudhuri'
_publ_section_title
;
 Tris(pyridinealdoximato)metal Complexes as Ligands for the Synthesis of
 Asymmetric Heterodinuclear CrIIIM Species [M = Zn(II), Cu(II), Ni(II),
 Fe(II), Mn(II), Cr(II), Co(III)]: A Magneto-Structural Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6656
_journal_page_last               6665
_journal_paper_doi               10.1021/ic010552y
_journal_volume                  40
_journal_year                    2001
_chemical_formula_structural     '[C27 H33 Cr N9 Ni O3 P]2+, 2(ClO4)-, H2O'
_chemical_formula_sum            'C27 H35 Cl2 Cr N9 Ni O12 P'
_chemical_formula_weight         890.22
_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
_cell_angle_alpha                102.55(2)
_cell_angle_beta                 107.54(2)
_cell_angle_gamma                104.00(2)
_cell_formula_units_Z            2
_cell_length_a                   11.989(1)
_cell_length_b                   12.429(2)
_cell_length_c                   13.292(2)
_cell_measurement_reflns_used    6220
_cell_measurement_temperature    100(2)
_cell_volume                     1740.0(6)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SAINT'
_computing_data_reduction        'Siemens SAINT'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'SIEMENS SMART CCD-Detector'
_diffrn_measurement_method       'ω, 0.3 deg./frame'
_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  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16913
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.69
_diffrn_standards_number         6220
_exptl_absorpt_coefficient_mu    1.128
_exptl_absorpt_correction_T_max  0.832
_exptl_absorpt_correction_T_min  0.274
_exptl_absorpt_correction_type   'SADABS, G.M. Sheldrick, 1994'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_description       'transparent block'
_exptl_crystal_F_000             914
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.995
_refine_ls_goodness_of_fit_obs   1.078
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_restrained_S_obs      1.078
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_obs          0.0417
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0551P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1106
_refine_ls_wR_factor_obs         0.1007
_reflns_number_observed          6840
_reflns_number_total             9114
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic010552y_5.cif
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0551P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0551P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1740.0(4)
_cod_database_code               4320703
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ni Ni 0.69186(3) 0.46668(2) 0.28936(2) 0.01252(8) Uani 1 d . .
Cr Cr 0.79481(3) 0.71303(3) 0.53478(3) 0.01329(9) Uani 1 d . .
P P 0.58948(6) 0.22434(5) 0.05004(4) 0.01661(13) Uani 1 d . .
C1 C 0.5029(2) 0.3286(2) 0.0497(2) 0.0166(4) Uani 1 d . .
N2 N 0.5366(2) 0.4195(2) 0.14128(14) 0.0156(4) Uani 1 d . .
C3 C 0.4621(2) 0.4855(2) 0.1450(2) 0.0170(4) Uani 1 d . .
C4 C 0.3543(2) 0.4644(2) 0.0549(2) 0.0213(5) Uani 1 d . .
H4 H 0.3033(2) 0.5117(2) 0.0590(2) 0.026 Uiso 1 calc R .
C5 C 0.3227(2) 0.3738(2) -0.0406(2) 0.0244(5) Uani 1 d . .
H5 H 0.2507(2) 0.3591(2) -0.1037(2) 0.029 Uiso 1 calc R .
C6 C 0.3975(2) 0.3044(2) -0.0433(2) 0.0214(5) Uani 1 d . .
H6 H 0.3768(2) 0.2411(2) -0.1080(2) 0.026 Uiso 1 calc R .
C7 C 0.5002(2) 0.5749(2) 0.2507(2) 0.0170(4) Uani 1 d . .
H7 H 0.4580(2) 0.6295(2) 0.2610(2) 0.020 Uiso 1 calc R .
N8 N 0.5946(2) 0.5758(2) 0.32973(14) 0.0154(4) Uani 1 d . .
O9 O 0.62530(15) 0.65425(14) 0.42955(12) 0.0191(3) Uani 1 d . .
C11 C 0.5932(2) 0.1977(2) 0.1823(2) 0.0152(4) Uani 1 d . .
N12 N 0.6378(2) 0.2884(2) 0.27602(14) 0.0138(4) Uani 1 d . .
C13 C 0.6538(2) 0.2666(2) 0.3742(2) 0.0152(4) Uani 1 d . .
C14 C 0.6162(2) 0.1533(2) 0.3795(2) 0.0185(5) Uani 1 d . .
H14 H 0.6261(2) 0.1401(2) 0.4490(2) 0.022 Uiso 1 calc R .
C15 C 0.5644(2) 0.0606(2) 0.2819(2) 0.0183(5) Uani 1 d . .
H15 H 0.5355(2) -0.0172(2) 0.2830(2) 0.022 Uiso 1 calc R .
C16 C 0.5552(2) 0.0829(2) 0.1823(2) 0.0176(4) Uani 1 d . .
H16 H 0.5232(2) 0.0203(2) 0.1148(2) 0.021 Uiso 1 calc R .
C17 C 0.7142(2) 0.3698(2) 0.4723(2) 0.0167(4) Uani 1 d . .
H17 H 0.7281(2) 0.3644(2) 0.5450(2) 0.020 Uiso 1 calc R .
N18 N 0.7478(2) 0.4684(2) 0.45544(14) 0.0149(4) Uani 1 d . .
O19 O 0.80621(15) 0.56304(14) 0.54712(12) 0.0179(3) Uani 1 d . .
C21 C 0.7481(2) 0.3282(2) 0.0990(2) 0.0165(4) Uani 1 d . .
N22 N 0.7875(2) 0.4251(2) 0.18696(14) 0.0153(4) Uani 1 d . .
C23 C 0.8979(2) 0.5069(2) 0.2125(2) 0.0158(4) Uani 1 d . .
C24 C 0.9760(2) 0.4914(2) 0.1552(2) 0.0204(5) Uani 1 d . .
H24 H 1.0536(2) 0.5497(2) 0.1751(2) 0.024 Uiso 1 calc R .
C25 C 0.9376(2) 0.3887(2) 0.0685(2) 0.0224(5) Uani 1 d . .
H25 H 0.9900(2) 0.3745(2) 0.0296(2) 0.027 Uiso 1 calc R .
C26 C 0.8220(2) 0.3069(2) 0.0390(2) 0.0192(5) Uani 1 d . .
H26 H 0.7935(2) 0.2372(2) -0.0215(2) 0.023 Uiso 1 calc R .
C27 C 0.9282(2) 0.6137(2) 0.3019(2) 0.0167(4) Uani 1 d . .
H27 H 1.0043(2) 0.6757(2) 0.3271(2) 0.020 Uiso 1 calc R .
N28 N 0.8459(2) 0.6191(2) 0.34489(14) 0.0158(4) Uani 1 d . .
O29 O 0.8726(2) 0.71859(14) 0.42626(12) 0.0190(3) Uani 1 d . .
N31 N 0.9695(2) 0.8011(2) 0.66443(15) 0.0183(4) Uani 1 d . .
C32 C 1.0124(2) 0.9149(2) 0.6450(2) 0.0221(5) Uani 1 d . .
H32A H 1.0339(2) 0.9021(2) 0.5780(2) 0.027 Uiso 1 calc R .
H32B H 1.0879(2) 0.9675(2) 0.7092(2) 0.027 Uiso 1 calc R .
C33 C 0.9119(2) 0.9718(2) 0.6293(2) 0.0241(5) Uani 1 d . .
H33A H 0.9046(2) 1.0020(2) 0.7015(2) 0.029 Uiso 1 calc R .
H33B H 0.9347(2) 1.0385(2) 0.6015(2) 0.029 Uiso 1 calc R .
N34 N 0.7900(2) 0.8845(2) 0.54780(15) 0.0179(4) Uani 1 d . .
C35 C 0.6870(2) 0.8886(2) 0.5886(2) 0.0219(5) Uani 1 d . .
H35A H 0.6067(2) 0.8379(2) 0.5291(2) 0.026 Uiso 1 calc R .
H35B H 0.6849(2) 0.9695(2) 0.6077(2) 0.026 Uiso 1 calc R .
C36 C 0.7059(2) 0.8479(2) 0.6895(2) 0.0212(5) Uani 1 d . .
H36A H 0.7765(2) 0.9075(2) 0.7537(2) 0.025 Uiso 1 calc R .
H36B H 0.6309(2) 0.8377(2) 0.7082(2) 0.025 Uiso 1 calc R .
N37 N 0.7312(2) 0.7339(2) 0.66716(15) 0.0173(4) Uani 1 d . .
C38 C 0.8358(2) 0.7328(2) 0.7629(2) 0.0212(5) Uani 1 d . .
H38A H 0.8195(2) 0.7541(2) 0.8321(2) 0.025 Uiso 1 calc R .
H38B H 0.8419(2) 0.6533(2) 0.7502(2) 0.025 Uiso 1 calc R .
C39 C 0.9551(2) 0.8176(2) 0.7754(2) 0.0217(5) Uani 1 d . .
H39A H 1.0253(2) 0.8056(2) 0.8288(2) 0.026 Uiso 1 calc R .
H39B H 0.9565(2) 0.8984(2) 0.8051(2) 0.026 Uiso 1 calc R .
C40 C 1.0610(2) 0.7395(2) 0.6596(2) 0.0262(6) Uani 1 d . .
H40A H 1.0331(9) 0.6639(7) 0.6711(15) 0.039 Uiso 1 calc R .
H40B H 1.1419(4) 0.7870(8) 0.7178(10) 0.039 Uiso 1 calc R .
H40C H 1.0680(13) 0.7273(14) 0.5867(6) 0.039 Uiso 1 calc R .
C41 C 0.7592(3) 0.9069(2) 0.4392(2) 0.0244(5) Uani 1 d . .
H41A H 0.6791(8) 0.8498(10) 0.3870(5) 0.037 Uiso 1 calc R .
H41B H 0.8236(9) 0.8997(15) 0.4096(7) 0.037 Uiso 1 calc R .
H41C H 0.7544(17) 0.9859(6) 0.4492(3) 0.037 Uiso 1 calc R .
C42 C 0.6177(2) 0.6371(2) 0.6461(2) 0.0250(5) Uani 1 d . .
H42A H 0.5484(4) 0.6386(9) 0.5848(9) 0.038 Uiso 1 calc R .
H42B H 0.5980(9) 0.6467(8) 0.7132(5) 0.038 Uiso 1 calc R .
H42C H 0.6319(6) 0.5623(2) 0.6264(14) 0.038 Uiso 1 calc R .
Cl1 Cl 0.70715(5) 0.21299(5) -0.28782(4) 0.02094(13) Uani 1 d . .
O11 O 0.7376(2) 0.3306(2) -0.2181(2) 0.0377(5) Uani 1 d . .
O12 O 0.5779(2) 0.1680(2) -0.35862(15) 0.0343(4) Uani 1 d . .
O13 O 0.7807(2) 0.2121(2) -0.35604(15) 0.0341(5) Uani 1 d . .
O14 O 0.7343(2) 0.1403(2) -0.21955(13) 0.0297(4) Uani 1 d . .
Cl2 Cl 0.21786(5) 0.04337(5) -0.00688(4) 0.02052(13) Uani 1 d . .
O21 O 0.2724(2) -0.0317(2) -0.0590(2) 0.0494(6) Uani 1 d . .
O22 O 0.1380(2) -0.0209(2) 0.0365(2) 0.0375(5) Uani 1 d . .
O23 O 0.1473(2) 0.0841(2) -0.0899(2) 0.0373(5) Uani 1 d . .
O24 O 0.3129(2) 0.1420(2) 0.08082(14) 0.0328(4) Uani 1 d . .
O30 O 1.0171(2) 0.2421(2) -0.1208(2) 0.0434(6) Uani 1 d . .
H30A H 0.9348(42) 0.1948(36) -0.1533(32) 0.065 Uiso 1 d . .
H30B H 1.0493(38) 0.1885(36) -0.1019(31) 0.065 Uiso 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'
P P 0.1023 0.0942 '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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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
N8 Ni N22 143.69(7) . . ?
N8 Ni N18 86.95(7) . . ?
N22 Ni N18 123.26(7) . . ?
N8 Ni N28 86.54(7) . . ?
N22 Ni N28 77.03(8) . . ?
N18 Ni N28 86.09(8) . . ?
N8 Ni N12 123.37(7) . . ?
N22 Ni N12 86.13(7) . . ?
N18 Ni N12 76.64(7) . . ?
N28 Ni N12 143.76(7) . . ?
N8 Ni N2 76.49(7) . . ?
N22 Ni N2 86.11(7) . . ?
N18 Ni N2 143.89(8) . . ?
N28 Ni N2 123.89(7) . . ?
N12 Ni N2 85.98(7) . . ?
O9 Cr O19 96.42(7) . . ?
O9 Cr O29 96.54(7) . . ?
O19 Cr O29 95.98(7) . . ?
O9 Cr N31 169.51(7) . . ?
O19 Cr N31 91.09(7) . . ?
O29 Cr N31 89.93(7) . . ?
O9 Cr N37 89.92(7) . . ?
O19 Cr N37 89.77(7) . . ?
O29 Cr N37 170.81(8) . . ?
N31 Cr N37 82.78(8) . . ?
O9 Cr N34 88.43(8) . . ?
O19 Cr N34 171.30(7) . . ?
O29 Cr N34 90.62(7) . . ?
N31 Cr N34 83.23(8) . . ?
N37 Cr N34 83.00(7) . . ?
C1 P C21 99.31(10) . . ?
C1 P C11 98.85(9) . . ?
C21 P C11 98.81(10) . . ?
N2 C1 C6 121.8(2) . . ?
N2 C1 P 119.92(15) . . ?
C6 C1 P 118.1(2) . . ?
C1 N2 C3 119.0(2) . . ?
C1 N2 Ni 126.41(14) . . ?
C3 N2 Ni 114.43(14) . . ?
N2 C3 C4 121.7(2) . . ?
N2 C3 C7 115.0(2) . . ?
C4 C3 C7 123.2(2) . . ?
C5 C4 C3 119.1(2) . . ?
C4 C5 C6 119.2(2) . . ?
C1 C6 C5 119.2(2) . . ?
N8 C7 C3 116.0(2) . . ?
C7 N8 O9 115.9(2) . . ?
C7 N8 Ni 117.51(15) . . ?
O9 N8 Ni 126.42(13) . . ?
N8 O9 Cr 119.81(12) . . ?
N12 C11 C16 121.9(2) . . ?
N12 C11 P 119.7(2) . . ?
C16 C11 P 118.3(2) . . ?
C11 N12 C13 118.8(2) . . ?
C11 N12 Ni 126.62(14) . . ?
C13 N12 Ni 114.61(14) . . ?
N12 C13 C14 121.9(2) . . ?
N12 C13 C17 114.9(2) . . ?
C14 C13 C17 123.2(2) . . ?
C15 C14 C13 118.8(2) . . ?
C14 C15 C16 119.1(2) . . ?
C11 C16 C15 119.3(2) . . ?
N18 C17 C13 116.6(2) . . ?
C17 N18 O19 116.0(2) . . ?
C17 N18 Ni 116.68(15) . . ?
O19 N18 Ni 127.07(13) . . ?
N18 O19 Cr 118.59(11) . . ?
N22 C21 C26 121.5(2) . . ?
N22 C21 P 120.2(2) . . ?
C26 C21 P 118.2(2) . . ?
C21 N22 C23 119.0(2) . . ?
C21 N22 Ni 126.3(2) . . ?
C23 N22 Ni 114.67(14) . . ?
N22 C23 C24 122.2(2) . . ?
N22 C23 C27 115.4(2) . . ?
C24 C23 C27 122.3(2) . . ?
C25 C24 C23 118.4(2) . . ?
C26 C25 C24 119.4(2) . . ?
C25 C26 C21 119.3(2) . . ?
N28 C27 C23 116.2(2) . . ?
C27 N28 O29 116.4(2) . . ?
C27 N28 Ni 116.2(2) . . ?
O29 N28 Ni 127.25(14) . . ?
N28 O29 Cr 118.56(13) . . ?
C40 N31 C32 108.6(2) . . ?
C40 N31 C39 110.0(2) . . ?
C32 N31 C39 111.6(2) . . ?
C40 N31 Cr 112.83(15) . . ?
C32 N31 Cr 103.90(13) . . ?
C39 N31 Cr 109.75(15) . . ?
N31 C32 C33 110.7(2) . . ?
N34 C33 C32 110.0(2) . . ?
C41 N34 C35 108.8(2) . . ?
C41 N34 C33 110.2(2) . . ?
C35 N34 C33 111.7(2) . . ?
C41 N34 Cr 112.70(14) . . ?
C35 N34 Cr 103.37(14) . . ?
C33 N34 Cr 109.85(13) . . ?
N34 C35 C36 110.0(2) . . ?
N37 C36 C35 110.0(2) . . ?
C42 N37 C38 109.0(2) . . ?
C42 N37 C36 109.2(2) . . ?
C38 N37 C36 111.8(2) . . ?
C42 N37 Cr 113.09(14) . . ?
C38 N37 Cr 103.93(13) . . ?
C36 N37 Cr 109.76(13) . . ?
C39 C38 N37 110.2(2) . . ?
C38 C39 N31 110.3(2) . . ?
O14 Cl1 O12 109.95(12) . . ?
O14 Cl1 O11 109.55(11) . . ?
O12 Cl1 O11 109.97(12) . . ?
O14 Cl1 O13 108.59(11) . . ?
O12 Cl1 O13 109.04(11) . . ?
O11 Cl1 O13 109.73(13) . . ?
O22 Cl2 O24 110.10(11) . . ?
O22 Cl2 O21 109.51(14) . . ?
O24 Cl2 O21 110.24(14) . . ?
O22 Cl2 O23 109.93(13) . . ?
O24 Cl2 O23 109.07(12) . . ?
O21 Cl2 O23 107.96(13) . . ?
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
Ni N8 2.076(2) . ?
Ni N22 2.087(2) . ?
Ni N18 2.099(2) . ?
Ni N28 2.103(2) . ?
Ni N12 2.104(2) . ?
Ni N2 2.109(2) . ?
Cr O9 1.935(2) . ?
Cr O19 1.940(2) . ?
Cr O29 1.944(2) . ?
Cr N31 2.110(2) . ?
Cr N37 2.110(2) . ?
Cr N34 2.116(2) . ?
P C1 1.846(2) . ?
P C21 1.846(3) . ?
P C11 1.848(2) . ?
C1 N2 1.344(3) . ?
C1 C6 1.389(3) . ?
N2 C3 1.355(3) . ?
C3 C4 1.393(3) . ?
C3 C7 1.451(3) . ?
C4 C5 1.380(4) . ?
C5 C6 1.390(3) . ?
C7 N8 1.287(3) . ?
N8 O9 1.348(2) . ?
C11 N12 1.344(3) . ?
C11 C16 1.389(3) . ?
N12 C13 1.357(3) . ?
C13 C14 1.395(3) . ?
C13 C17 1.458(3) . ?
C14 C15 1.384(3) . ?
C15 C16 1.389(3) . ?
C17 N18 1.284(3) . ?
N18 O19 1.350(2) . ?
C21 N22 1.349(3) . ?
C21 C26 1.392(3) . ?
N22 C23 1.352(3) . ?
C23 C24 1.395(3) . ?
C23 C27 1.459(3) . ?
C24 C25 1.388(3) . ?
C25 C26 1.388(4) . ?
C27 N28 1.288(3) . ?
N28 O29 1.349(2) . ?
N31 C40 1.489(3) . ?
N31 C32 1.489(3) . ?
N31 C39 1.512(3) . ?
C32 C33 1.524(3) . ?
C33 N34 1.502(3) . ?
N34 C41 1.484(3) . ?
N34 C35 1.498(3) . ?
C35 C36 1.509(3) . ?
C36 N37 1.506(3) . ?
N37 C42 1.486(3) . ?
N37 C38 1.498(3) . ?
C38 C39 1.496(4) . ?
Cl1 O14 1.438(2) . ?
Cl1 O12 1.440(2) . ?
Cl1 O11 1.442(2) . ?
Cl1 O13 1.443(2) . ?
Cl2 O22 1.432(2) . ?
Cl2 O24 1.436(2) . ?
Cl2 O21 1.437(2) . ?
Cl2 O23 1.441(2) . ?
