#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/50/7015089.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_7015089
loop_
_publ_author_name
'Naiya, Subrata'
'Wang, Hui-Sheng'
'Drew, Michael G. B.'
'Song, You'
'Ghosh, Ashutosh'
_publ_section_title
;
 Structural and magnetic studies of Schiff base complexes of nickel(II)
 nitrite: change in crystalline state, ligand rearrangement and a very
 rare μ-nitrito-1\kO:2\kN:3\kO' bridging mode.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2744
_journal_page_last               2756
_journal_paper_doi               10.1039/c0dt00978d
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C35 H37 Cl2 N6 Ni3 O9.5'
_chemical_formula_weight         940.74
_chemical_name_systematic
;
?
;
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_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                   16.004(3)
_cell_length_b                   15.268(3)
_cell_length_c                   15.745(3)
_cell_measurement_reflns_used    29489
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.97
_cell_measurement_theta_min      1.81
_cell_volume                     3847.3(13)
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1105
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29489
_diffrn_reflns_theta_full        22.97
_diffrn_reflns_theta_max         22.97
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    1.655
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.003
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         2792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0721
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[σ²(Fo²)+(0.1099P)²+45.3665P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1995
_refine_ls_wR_factor_ref         0.2122
_reflns_number_gt                2121
_reflns_number_total             2792
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00978d.txt
_cod_data_source_block           4
_cod_original_cell_volume        3847.4(13)
_cod_original_sg_symbol_H-M      Pnnm
_cod_original_formula_sum        'C35 H37 Cl2 N6 Ni3 O9.50'
_cod_database_code               7015089
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'
'-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_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
Ni1 Ni 0.5000 0.5000 0.5000 0.0234(6) Uani 1 4 d S . .
Ni2 Ni 0.0000 0.5000 0.5000 0.0248(6) Uani 1 4 d S . .
Ni3 Ni 0.16426(9) 0.58921(10) 0.5000 0.0232(4) Uani 1 2 d S . .
Ni4 Ni 0.38160(10) 0.35121(10) 0.5000 0.0303(5) Uani 1 2 d S . .
C12 C 0.4811(5) 0.3765(6) 0.6583(6) 0.036(2) Uani 1 1 d . . .
C13 C 0.5528(5) 0.4052(7) 0.7001(7) 0.040(3) Uani 1 1 d . . .
H13 H 0.5903 0.4419 0.6723 0.048 Uiso 1 1 calc R . .
C14 C 0.5688(6) 0.3788(8) 0.7852(7) 0.051(3) Uani 1 1 d . . .
H14 H 0.6160 0.3999 0.8130 0.061 Uiso 1 1 calc R . .
C15 C 0.5169(7) 0.3238(9) 0.8262(8) 0.068(4) Uani 1 1 d . . .
H15 H 0.5299 0.3039 0.8805 0.082 Uiso 1 1 calc R . .
C16 C 0.4438(7) 0.2971(9) 0.7867(9) 0.073(4) Uani 1 1 d . . .
H16 H 0.4064 0.2622 0.8166 0.088 Uiso 1 1 calc R . .
C17 C 0.4247(6) 0.3210(8) 0.7034(8) 0.058(3) Uani 1 1 d . . .
C18 C 0.3443(6) 0.2930(8) 0.6702(9) 0.060(4) Uani 1 1 d . . .
H18 H 0.3094 0.2656 0.7092 0.072 Uiso 1 1 calc R . .
C20 C 0.2275(6) 0.2734(7) 0.5798(8) 0.053(3) Uani 1 1 d . . .
H20A H 0.1926 0.3252 0.5758 0.064 Uiso 1 1 calc R . .
H20B H 0.2079 0.2391 0.6277 0.064 Uiso 1 1 calc R . .
C21 C 0.2175(10) 0.2202(10) 0.5000 0.069(6) Uani 1 2 d S . .
H21A H 0.1626 0.1934 0.5000 0.082 Uiso 1 2 calc SR . .
H21B H 0.2587 0.1736 0.5000 0.082 Uiso 1 2 calc SR . .
C32 C 0.1193(5) 0.4937(5) 0.6578(6) 0.029(2) Uani 1 1 d . . .
C33 C 0.0793(5) 0.4222(6) 0.6989(7) 0.038(2) Uani 1 1 d . . .
H33 H 0.0356 0.3942 0.6710 0.046 Uiso 1 1 calc R . .
C34 C 0.1017(7) 0.3932(7) 0.7759(7) 0.051(3) Uani 1 1 d . . .
H34 H 0.0755 0.3445 0.7994 0.062 Uiso 1 1 calc R . .
C35 C 0.1648(7) 0.4367(8) 0.8211(8) 0.059(3) Uani 1 1 d . . .
H35 H 0.1798 0.4185 0.8754 0.070 Uiso 1 1 calc R . .
C36 C 0.2043(7) 0.5070(7) 0.7833(6) 0.046(3) Uani 1 1 d . . .
H36 H 0.2467 0.5354 0.8129 0.055 Uiso 1 1 calc R . .
C37 C 0.1831(5) 0.5371(6) 0.7028(6) 0.030(2) Uani 1 1 d . . .
C38 C 0.2272(5) 0.6130(6) 0.6721(6) 0.026(2) Uani 1 1 d . . .
H38 H 0.2607 0.6421 0.7114 0.031 Uiso 1 1 calc R . .
C40 C 0.2774(8) 0.7227(8) 0.5823(7) 0.064(4) Uani 1 1 d . . .
H40A H 0.2542 0.7702 0.6157 0.077 Uiso 1 1 calc R . .
H40B H 0.3326 0.7105 0.6050 0.077 Uiso 1 1 calc R . .
C41 C 0.2874(15) 0.7529(12) 0.5000 0.088(8) Uani 1 2 d S . .
H41A H 0.3449 0.7729 0.5000 0.105 Uiso 1 2 calc SR . .
H41B H 0.2542 0.8060 0.5000 0.105 Uiso 1 2 calc SR . .
N19 N 0.3149(5) 0.3006(5) 0.5958(7) 0.046(2) Uani 1 1 d . . .
N39 N 0.2256(4) 0.6452(4) 0.5967(5) 0.0294(18) Uani 1 1 d . . .
N5 N 0.0617(7) 0.6737(6) 0.5000 0.034(3) Uani 1 2 d S . .
N2 N 0.3247(6) 0.4680(6) 0.5000 0.025(2) Uani 1 2 d S . .
O11 O 0.4649(3) 0.4016(4) 0.5800(4) 0.0343(16) Uani 1 1 d . . .
O3 O 0.3717(5) 0.5365(5) 0.5000 0.0248(19) Uani 1 2 d S . .
O31 O 0.0955(3) 0.5190(4) 0.5824(4) 0.0272(14) Uani 1 1 d . . .
O4 O -0.0126(6) 0.6362(6) 0.5000 0.038(2) Uani 1 2 d S . .
O6 O 0.0581(7) 0.7531(8) 0.5000 0.058(3) Uani 1 2 d S . .
O1 O 0.2483(5) 0.4790(5) 0.5000 0.029(2) Uani 1 2 d S . .
OW1 O 0.0000 0.0000 0.5000 0.104(7) Uiso 1 4 d S . .
OW2 O -0.1588(9) 0.0111(10) 0.5000 0.093(4) Uiso 1 2 d S . .
C81 C 0.4401(13) 0.1076(14) 0.4394(13) 0.046(5) Uiso 0.50 1 d P . .
H81A H 0.3955 0.1223 0.4002 0.055 Uiso 0.50 1 calc PR . .
H81B H 0.4791 0.0691 0.4106 0.055 Uiso 0.50 1 calc PR . .
Cl82 Cl 0.4939(3) 0.2080(3) 0.4752(3) 0.0441(14) Uiso 0.50 1 d P . .
Cl83 Cl 0.3984(4) 0.0547(4) 0.5310(3) 0.0562(16) Uiso 0.50 1 d P . .
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'
Ni Ni 0.3393 1.1124 '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'
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
O11 Ni1 O11 103.7(4) . 2_665 ?
O11 Ni1 O11 179.998(2) . 5_666 ?
O11 Ni1 O11 76.3(4) 2_665 5_666 ?
O11 Ni1 O11 76.3(4) . 6_556 ?
O11 Ni1 O11 179.998(1) 2_665 6_556 ?
O11 Ni1 O11 103.7(4) 5_666 6_556 ?
O11 Ni1 O3 94.2(2) . 5_666 ?
O11 Ni1 O3 85.8(2) 2_665 5_666 ?
O11 Ni1 O3 85.8(2) 5_666 5_666 ?
O11 Ni1 O3 94.2(2) 6_556 5_666 ?
O11 Ni1 O3 85.8(2) . . ?
O11 Ni1 O3 94.2(2) 2_665 . ?
O11 Ni1 O3 94.2(2) 5_666 . ?
O11 Ni1 O3 85.8(2) 6_556 . ?
O3 Ni1 O3 180.0(4) 5_666 . ?
O11 Ni1 Ni4 137.92(17) . 5_666 ?
O11 Ni1 Ni4 42.08(17) 2_665 5_666 ?
O11 Ni1 Ni4 42.09(17) 5_666 5_666 ?
O11 Ni1 Ni4 137.92(17) 6_556 5_666 ?
O3 Ni1 Ni4 65.4(2) 5_666 5_666 ?
O3 Ni1 Ni4 114.6(2) . 5_666 ?
O11 Ni1 Ni4 42.08(17) . . ?
O11 Ni1 Ni4 137.92(17) 2_665 . ?
O11 Ni1 Ni4 137.92(17) 5_666 . ?
O11 Ni1 Ni4 42.08(17) 6_556 . ?
O3 Ni1 Ni4 114.6(2) 5_666 . ?
O3 Ni1 Ni4 65.4(2) . . ?
Ni4 Ni1 Ni4 180.0 5_666 . ?
O31 Ni2 O31 100.3(3) 2_565 . ?
O31 Ni2 O31 79.7(3) 2_565 5_566 ?
O31 Ni2 O31 179.998(1) . 5_566 ?
O31 Ni2 O31 180.0(3) 2_565 6_556 ?
O31 Ni2 O31 79.7(3) . 6_556 ?
O31 Ni2 O31 100.3(3) 5_566 6_556 ?
O31 Ni2 O4 94.0(2) 2_565 . ?
O31 Ni2 O4 86.0(3) . . ?
O31 Ni2 O4 94.0(2) 5_566 . ?
O31 Ni2 O4 86.0(3) 6_556 . ?
O31 Ni2 O4 86.0(3) 2_565 5_566 ?
O31 Ni2 O4 94.0(2) . 5_566 ?
O31 Ni2 O4 86.0(3) 5_566 5_566 ?
O31 Ni2 O4 94.0(2) 6_556 5_566 ?
O4 Ni2 O4 179.998(1) . 5_566 ?
O31 Ni2 Ni3 42.64(16) 2_565 5_566 ?
O31 Ni2 Ni3 137.36(16) . 5_566 ?
O31 Ni2 Ni3 42.64(16) 5_566 5_566 ?
O31 Ni2 Ni3 137.36(16) 6_556 5_566 ?
O4 Ni2 Ni3 111.8(3) . 5_566 ?
O4 Ni2 Ni3 68.2(3) 5_566 5_566 ?
O31 Ni2 Ni3 137.36(16) 2_565 . ?
O31 Ni2 Ni3 42.64(16) . . ?
O31 Ni2 Ni3 137.36(16) 5_566 . ?
O31 Ni2 Ni3 42.64(16) 6_556 . ?
O4 Ni2 Ni3 68.2(3) . . ?
O4 Ni2 Ni3 111.8(3) 5_566 . ?
Ni3 Ni2 Ni3 180.0 5_566 . ?
N39 Ni3 N39 98.9(4) 6_556 . ?
N39 Ni3 O31 90.3(3) 6_556 6_556 ?
N39 Ni3 O31 170.4(3) . 6_556 ?
N39 Ni3 O31 170.4(3) 6_556 . ?
N39 Ni3 O31 90.3(3) . . ?
O31 Ni3 O31 80.4(3) 6_556 . ?
N39 Ni3 N5 97.0(3) 6_556 . ?
N39 Ni3 N5 97.0(3) . . ?
O31 Ni3 N5 84.2(3) 6_556 . ?
O31 Ni3 N5 84.2(3) . . ?
N39 Ni3 O1 91.6(2) 6_556 . ?
N39 Ni3 O1 91.6(2) . . ?
O31 Ni3 O1 85.7(2) 6_556 . ?
O31 Ni3 O1 85.7(2) . . ?
N5 Ni3 O1 166.8(4) . . ?
N39 Ni3 Ni2 129.2(2) 6_556 . ?
N39 Ni3 Ni2 129.2(2) . . ?
O31 Ni3 Ni2 43.03(16) 6_556 . ?
O31 Ni3 Ni2 43.03(16) . . ?
N5 Ni3 Ni2 65.6(3) . . ?
O1 Ni3 Ni2 101.2(2) . . ?
O11 Ni4 O11 78.5(4) 6_556 . ?
O11 Ni4 N2 87.7(3) 6_556 . ?
O11 Ni4 N2 87.7(3) . . ?
O11 Ni4 N19 91.7(3) 6_556 6_556 ?
O11 Ni4 N19 169.5(3) . 6_556 ?
N2 Ni4 N19 95.8(3) . 6_556 ?
O11 Ni4 N19 169.5(3) 6_556 . ?
O11 Ni4 N19 91.7(3) . . ?
N2 Ni4 N19 95.8(3) . . ?
N19 Ni4 N19 97.7(5) 6_556 . ?
O11 Ni4 Ni1 43.39(17) 6_556 . ?
O11 Ni4 Ni1 43.39(17) . . ?
N2 Ni4 Ni1 66.9(3) . . ?
N19 Ni4 Ni1 129.6(3) 6_556 . ?
N19 Ni4 Ni1 129.6(3) . . ?
O11 C12 C13 120.8(8) . . ?
O11 C12 C17 121.0(9) . . ?
C13 C12 C17 118.2(10) . . ?
C12 C13 C14 120.2(9) . . ?
C15 C14 C13 121.1(11) . . ?
C14 C15 C16 119.3(11) . . ?
C17 C16 C15 122.0(11) . . ?
C16 C17 C12 119.0(11) . . ?
C16 C17 C18 117.1(10) . . ?
C12 C17 C18 123.7(10) . . ?
N19 C18 C17 129.4(10) . . ?
N19 C20 C21 113.1(11) . . ?
C20 C21 C20 113.4(12) . 6_556 ?
O31 C32 C37 122.0(8) . . ?
O31 C32 C33 120.6(8) . . ?
C37 C32 C33 117.3(9) . . ?
C34 C33 C32 123.0(10) . . ?
C33 C34 C35 119.7(10) . . ?
C36 C35 C34 118.6(10) . . ?
C35 C36 C37 122.6(10) . . ?
C36 C37 C32 118.7(9) . . ?
C36 C37 C38 116.9(9) . . ?
C32 C37 C38 124.4(8) . . ?
N39 C38 C37 127.4(8) . . ?
C41 C40 N39 118.7(10) . . ?
C40 C41 C40 138.7(15) . 6_556 ?
C18 N19 C20 118.8(9) . . ?
C18 N19 Ni4 122.1(7) . . ?
C20 N19 Ni4 119.0(8) . . ?
C38 N39 C40 116.1(8) . . ?
C38 N39 Ni3 123.3(6) . . ?
C40 N39 Ni3 120.4(7) . . ?
O6 N5 O4 112.9(11) . . ?
O6 N5 Ni3 130.9(10) . . ?
O4 N5 Ni3 116.2(7) . . ?
O1 N2 O3 117.8(9) . . ?
O1 N2 Ni4 124.9(8) . . ?
O3 N2 Ni4 117.3(7) . . ?
C12 O11 Ni4 127.7(6) . . ?
C12 O11 Ni1 137.6(6) . . ?
Ni4 O11 Ni1 94.5(3) . . ?
N2 O3 Ni1 110.5(6) . . ?
C32 O31 Ni3 125.8(5) . . ?
C32 O31 Ni2 139.5(5) . . ?
Ni3 O31 Ni2 94.3(2) . . ?
N5 O4 Ni2 110.1(7) . . ?
N2 O1 Ni3 136.5(7) . . ?
Cl83 C81 Cl82 107.7(11) . . ?
Cl83 C81 Cl82 88.1(9) . 6_556 ?
Cl82 C81 Cl82 19.7(3) . 6_556 ?
Cl82 Cl82 C81 107.7(7) 6_556 . ?
Cl82 Cl82 C81 52.6(6) 6_556 6_556 ?
C81 Cl82 C81 55.2(12) . 6_556 ?
Cl83 Cl83 C81 114.0(11) 6_556 6_556 ?
Cl83 Cl83 C81 36.0(7) 6_556 . ?
C81 Cl83 C81 78.0(17) 6_556 . ?
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
Ni1 O11 2.039(6) . ?
Ni1 O11 2.039(6) 2_665 ?
Ni1 O11 2.039(6) 5_666 ?
Ni1 O11 2.039(6) 6_556 ?
Ni1 O3 2.128(8) 5_666 ?
Ni1 O3 2.128(8) . ?
Ni1 Ni4 2.9584(16) 5_666 ?
Ni1 Ni4 2.9584(16) . ?
Ni2 O31 2.026(6) 2_565 ?
Ni2 O31 2.026(6) . ?
Ni2 O31 2.026(6) 5_566 ?
Ni2 O31 2.026(6) 6_556 ?
Ni2 O4 2.090(9) . ?
Ni2 O4 2.090(9) 5_566 ?
Ni2 Ni3 2.9608(15) 5_566 ?
Ni2 Ni3 2.9609(15) . ?
Ni3 N39 2.003(8) 6_556 ?
Ni3 N39 2.003(8) . ?
Ni3 O31 2.011(6) 6_556 ?
Ni3 O31 2.011(6) . ?
Ni3 N5 2.087(10) . ?
Ni3 O1 2.154(8) . ?
Ni4 O11 1.989(6) 6_556 ?
Ni4 O11 1.989(6) . ?
Ni4 N2 2.001(10) . ?
Ni4 N19 2.003(9) 6_556 ?
Ni4 N19 2.003(9) . ?
C12 O11 1.318(11) . ?
C12 C13 1.394(13) . ?
C12 C17 1.427(13) . ?
C13 C14 1.423(15) . ?
C14 C15 1.346(15) . ?
C15 C16 1.386(17) . ?
C16 C17 1.394(17) . ?
C17 C18 1.453(16) . ?
C18 N19 1.269(15) . ?
C20 N19 1.481(12) . ?
C20 C21 1.504(14) . ?
C21 C20 1.505(14) 6_556 ?
C32 O31 1.305(11) . ?
C32 C37 1.409(13) . ?
C32 C33 1.422(12) . ?
C33 C34 1.340(14) . ?
C34 C35 1.402(15) . ?
C35 C36 1.381(15) . ?
C36 C37 1.390(13) . ?
C37 C38 1.440(12) . ?
C38 N39 1.286(11) . ?
C40 C41 1.385(12) . ?
C40 N39 1.463(12) . ?
C41 C40 1.385(12) 6_556 ?
N5 O6 1.214(14) . ?
N5 O4 1.321(14) . ?
N2 O1 1.236(12) . ?
N2 O3 1.289(12) . ?
C81 Cl83 1.78(2) . ?
C81 Cl82 1.85(2) . ?
C81 Cl82 2.21(2) 6_556 ?
Cl82 Cl82 0.782(8) 6_556 ?
Cl82 C81 2.21(2) 6_556 ?
Cl83 Cl83 0.977(10) 6_556 ?
Cl83 C81 1.15(2) 6_556 ?
