#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:08:07 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179678 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/00/7000025.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_7000025
loop_
_publ_author_name
'Li, Feng'
'Delgado, Rita'
'Costa, Judite'
'Drew, Michael G. B.'
'Felix, Vitor'
_publ_section_title
;
 Ditopic hexaazamacrocycles containing pyridine: synthesis, protonation
 and complexation studies.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              82
_journal_page_last               91
_journal_paper_doi               10.1039/b415718d
_journal_year                    2005
_chemical_formula_sum            'C68 H104 Cl8 Cu2 N22 Ni2 O33'
_chemical_formula_weight         2285.83
_chemical_name_common
(Cu2((20)Py2N4)(CH3CN)4).(Ni((20)Py2N4)).(SO4)2(CLO4)2.0.25H2O
_chemical_name_systematic
;
?
;
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c 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                   44.912(53)
_cell_length_b                   12.707(14)
_cell_length_c                   17.266(19)
_cell_measurement_temperature    293(2)
_cell_volume                     9854(19)
_computing_data_reduction
'W. Kabsch, J. Appl. Crystallogr. 21,916,1983'
_computing_molecular_graphics    'PLATON (Spek, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.490
_diffrn_measured_fraction_theta_max 0.490
_diffrn_measurement_device_type  'MAR research image plate system'
_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  0.1041
_diffrn_reflns_av_sigmaI/netI    0.0765
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9095
_diffrn_reflns_theta_full        26.10
_diffrn_reflns_theta_max         26.10
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.107
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   'Empirical (DIFABS)'
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4720
_refine_diff_density_max         1.052
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5038
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.2008
_refine_ls_R_factor_gt           0.1258
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1696P)²+82.4281P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3246
_refine_ls_wR_factor_ref         0.3624
_reflns_number_gt                3078
_reflns_number_total             5038
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b415718d.txt
_cod_data_source_block           compound_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1696P)^2^+82.4281P] 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^)+(0.1696P)^2^+82.4281P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7000025
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, 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, y, -z-1/2'
'-x, y, -z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.18392(4) 0.5000 0.0000 0.0608(6) Uani 1 d S . .
N11 N 0.2285(3) 0.5000 0.0000 0.060(3) Uani 1 d S . .
C12 C 0.2428(2) 0.4831(9) 0.0678(6) 0.068(3) Uani 1 d . . .
C13 C 0.2738(3) 0.4822(9) 0.0678(11) 0.099(5) Uani 1 d . . .
H13 H 0.2840 0.4696 0.1136 0.119 Uiso 1 calc R . .
C14 C 0.2894(5) 0.5000 0.0000 0.131(12) Uani 1 d S . .
H14 H 0.3101 0.5000 0.0000 0.158 Uiso 1 calc SR . .
C15 C 0.2215(4) 0.4662(11) 0.1347(6) 0.106(6) Uani 1 d . . .
H15A H 0.2306 0.4195 0.1722 0.128 Uiso 1 calc R . .
H15B H 0.2177 0.5331 0.1600 0.128 Uiso 1 calc R . .
N16 N 0.1932(3) 0.4213(9) 0.1091(6) 0.087(3) Uani 1 d . . .
H16 H 0.1789 0.4399 0.1437 0.105 Uiso 1 calc R . .
C17 C 0.1958(4) 0.3002(13) 0.1088(12) 0.150(9) Uani 1 d . . .
H17A H 0.1928 0.2735 0.1609 0.180 Uiso 1 calc R . .
H17B H 0.2155 0.2798 0.0919 0.180 Uiso 1 calc R . .
C18 C 0.1711(5) 0.2497(12) 0.0513(10) 0.122(6) Uani 1 d . . .
H18A H 0.1669 0.1776 0.0664 0.146 Uiso 1 calc R . .
H18B H 0.1527 0.2895 0.0546 0.146 Uiso 1 calc R . .
C19 C 0.1814(4) 0.2520(11) -0.0213(13) 0.122(6) Uani 1 d . . .
H19A H 0.1727 0.1945 -0.0505 0.147 Uiso 1 calc R . .
H19B H 0.2028 0.2420 -0.0206 0.147 Uiso 1 calc R . .
N20 N 0.1744(2) 0.3519(7) -0.0599(7) 0.085(3) Uani 1 d . . .
H20 H 0.1861 0.3530 -0.1029 0.102 Uiso 1 calc R . .
C21 C 0.1433(3) 0.3568(10) -0.0896(7) 0.085(4) Uani 1 d . . .
H21A H 0.1346 0.2869 -0.0886 0.102 Uiso 1 calc R . .
H21B H 0.1435 0.3809 -0.1429 0.102 Uiso 1 calc R . .
C22 C 0.0782(4) 0.5000 0.0000 0.099(7) Uani 1 d S . .
H22 H 0.0574 0.5000 0.0000 0.118 Uiso 1 calc SR . .
C23 C 0.0937(3) 0.4279(13) -0.0406(8) 0.093(4) Uani 1 d . . .
H23 H 0.0836 0.3762 -0.0682 0.111 Uiso 1 calc R . .
C24 C 0.1247(3) 0.4299(9) -0.0416(7) 0.068(3) Uani 1 d . . .
N25 N 0.1393(3) 0.5000 0.0000 0.064(3) Uani 1 d S . .
Cu1 Cu 0.06132(4) 0.10616(13) 0.2500 0.0514(5) Uani 1 d S . .
N41 N 0.0538(2) 0.2537(8) 0.2500 0.040(2) Uani 1 d S . .
C42 C 0.0503(2) 0.3048(7) 0.3177(6) 0.050(2) Uani 1 d . . .
C43 C 0.0411(2) 0.4070(8) 0.3187(7) 0.062(3) Uani 1 d . . .
H43 H 0.0383 0.4418 0.3655 0.074 Uiso 1 calc R . .
C44 C 0.0360(3) 0.4581(11) 0.2500 0.059(4) Uani 1 d S . .
H44 H 0.0291 0.5271 0.2500 0.071 Uiso 1 calc SR . .
C45 C 0.0586(2) 0.2383(8) 0.3865(6) 0.063(3) Uani 1 d . . .
H45A H 0.0790 0.2536 0.4017 0.076 Uiso 1 calc R . .
H45B H 0.0457 0.2553 0.4298 0.076 Uiso 1 calc R . .
N46 N 0.05582(17) 0.1248(6) 0.3676(4) 0.053(2) Uani 1 d . . .
H46 H 0.0715 0.0920 0.3905 0.064 Uiso 1 calc R . .
C47 C 0.0285(2) 0.0771(8) 0.4017(5) 0.056(3) Uani 1 d . . .
H47A H 0.0280 0.0909 0.4569 0.068 Uiso 1 calc R . .
H47B H 0.0289 0.0014 0.3942 0.068 Uiso 1 calc R . .
C48 C 0.0000 0.1232(11) 0.3631(8) 0.054(3) Uani 1 d S . .
H48A H 0.0000 0.1064 0.3083 0.065 Uiso 1 calc SR . .
H48B H 0.0000 0.1992 0.3684 0.065 Uiso 1 calc SR . .
N200 N 0.0610(3) -0.0459(11) 0.2500 0.073(4) Uiso 1 d SD . .
C201 C 0.0658(5) -0.1354(11) 0.2500 0.122(8) Uiso 1 d SD . .
C202 C 0.0701(7) -0.2495(12) 0.2500 0.181(13) Uiso 1 d SD . .
H20A H 0.0910 -0.2651 0.2495 0.218 Uiso 1 calc SR . .
H20B H 0.0609 -0.2793 0.2048 0.218 Uiso 0.50 calc PR . .
H20C H 0.0612 -0.2791 0.2956 0.218 Uiso 0.50 calc PR . .
Cl1 Cl 0.0000 -0.3021(4) 0.4193(3) 0.0751(12) Uani 1 d SD . .
O11 O 0.0000 -0.344(3) 0.4938(11) 0.265(15) Uani 1 d SD . .
O12 O 0.0000 -0.1949(8) 0.4161(14) 0.30(2) Uani 1 d SD . .
O13 O -0.0205(5) -0.353(2) 0.3763(16) 0.337(16) Uani 1 d D . .
Cl2 Cl 0.12531(8) 0.4311(4) 0.2500 0.0703(11) Uani 1 d SD . .
O21 O 0.1205(2) 0.3711(9) 0.1828(5) 0.118(4) Uani 1 d D . .
O22 O 0.1055(3) 0.5156(10) 0.2500 0.118(5) Uani 1 d SD . .
O23 O 0.15493(18) 0.4700(9) 0.2500 0.075(3) Uani 1 d SD . .
Cl3 Cl 0.11335(12) 0.0000 0.5000 0.173(4) Uani 1 d SD . .
O31 O 0.1135(7) 0.0935(14) 0.4581(15) 0.160(10) Uiso 0.50 d PD . .
O32 O 0.1374(4) 0.012(2) 0.5501(13) 0.157(10) Uiso 0.50 d PD . .
O33 O 0.0963(8) 0.077(2) 0.537(2) 0.205(14) Uiso 0.50 d PD . .
O34 O 0.0825(3) 0.0000 0.5000 0.41(3) Uiso 1 d SD . .
Cl4 Cl 0.28583(14) 0.2561(4) 0.2500 0.0986(16) Uani 1 d SD . .
O41 O 0.3078(3) 0.1794(12) 0.2500 0.121(5) Uani 1 d SD . .
O42 O 0.2703(4) 0.2385(13) 0.3189(9) 0.225(9) Uani 1 d D . .
O43 O 0.2924(7) 0.3629(9) 0.2500 0.213(12) Uani 1 d SD . .
N100 N 0.1098(3) 0.1246(13) 0.2500 0.094(5) Uiso 1 d SD . .
C101 C 0.1330(4) 0.0850(19) 0.2500 0.29(3) Uiso 1 d SD . .
C102 C 0.1635(5) 0.044(3) 0.2500 0.39(4) Uiso 1 d SD . .
H10A H 0.1718 0.0508 0.1990 0.471 Uiso 0.50 calc PR . .
H10B H 0.1634 -0.0282 0.2651 0.471 Uiso 0.50 calc PR . .
H10C H 0.1754 0.0842 0.2859 0.471 Uiso 0.50 calc PR . .
O400 O 0.0000(5) -0.158(4) 0.279(6) 0.36(5) Uiso 0.50 d SPR . .
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'
Cu Cu 0.3201 1.2651 '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'
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
N11 Ni1 N25 180.0 . . ?
N11 Ni1 N16 78.9(3) . . ?
N25 Ni1 N16 101.1(3) . . ?
N11 Ni1 N16 78.9(3) . 10_565 ?
N25 Ni1 N16 101.1(3) . 10_565 ?
N16 Ni1 N16 157.9(6) . 10_565 ?
N11 Ni1 N20 101.2(3) . . ?
N25 Ni1 N20 78.8(3) . . ?
N16 Ni1 N20 92.9(4) . . ?
N16 Ni1 N20 91.4(4) 10_565 . ?
N11 Ni1 N20 101.2(3) . 10_565 ?
N25 Ni1 N20 78.8(3) . 10_565 ?
N16 Ni1 N20 91.4(4) . 10_565 ?
N16 Ni1 N20 92.9(4) 10_565 10_565 ?
N20 Ni1 N20 157.6(6) . 10_565 ?
C12 N11 C12 123.3(13) . 10_565 ?
C12 N11 Ni1 118.3(7) . . ?
C12 N11 Ni1 118.3(7) 10_565 . ?
N11 C12 C13 118.4(12) . . ?
N11 C12 C15 112.4(10) . . ?
C13 C12 C15 129.2(12) . . ?
C14 C13 C12 120.4(16) . . ?
C13 C14 C13 119(2) 10_565 . ?
N16 C15 C12 112.0(9) . . ?
C15 N16 C17 109.0(10) . . ?
C15 N16 Ni1 104.4(8) . . ?
C17 N16 Ni1 118.1(10) . . ?
N16 C17 C18 110.2(11) . . ?
C19 C18 C17 109.1(18) . . ?
C18 C19 N20 111.7(15) . . ?
C19 N20 C21 113.1(11) . . ?
C19 N20 Ni1 119.2(11) . . ?
C21 N20 Ni1 108.0(7) . . ?
N20 C21 C24 111.0(10) . . ?
C23 C22 C23 117.7(19) 10_565 . ?
C22 C23 C24 120.8(15) . . ?
N25 C24 C23 120.2(12) . . ?
N25 C24 C21 116.2(10) . . ?
C23 C24 C21 123.6(12) . . ?
C24 N25 C24 120.4(13) . 10_565 ?
C24 N25 Ni1 119.8(7) . . ?
C24 N25 Ni1 119.8(7) 10_565 . ?
N41 Cu1 N200 169.4(5) . . ?
N41 Cu1 N46 82.3(2) . 11_556 ?
N200 Cu1 N46 96.5(2) . 11_556 ?
N41 Cu1 N46 82.3(2) . . ?
N200 Cu1 N46 96.5(2) . . ?
N46 Cu1 N46 160.9(4) 11_556 . ?
N41 Cu1 N100 94.0(5) . . ?
N200 Cu1 N100 96.6(6) . . ?
N46 Cu1 N100 96.1(2) 11_556 . ?
N46 Cu1 N100 96.1(2) . . ?
C42 N41 C42 120.4(11) . 11_556 ?
C42 N41 Cu1 119.7(6) . . ?
C42 N41 Cu1 119.7(6) 11_556 . ?
N41 C42 C43 120.4(10) . . ?
N41 C42 C45 112.6(8) . . ?
C43 C42 C45 126.9(9) . . ?
C42 C43 C44 119.4(10) . . ?
C43 C44 C43 119.7(13) 11_556 . ?
N46 C45 C42 110.5(8) . . ?
C45 N46 C47 112.2(8) . . ?
C45 N46 Cu1 108.6(6) . . ?
C47 N46 Cu1 116.2(6) . . ?
N46 C47 C48 110.8(8) . . ?
C47 C48 C47 110.5(11) . 2 ?
C201 N200 Cu1 169.0(14) . . ?
N200 C201 C202 177(2) . . ?
O13 Cl1 O13 86(2) . 2 ?
O13 Cl1 O12 117.3(14) . . ?
O13 Cl1 O12 117.3(14) 2 . ?
O13 Cl1 O11 108.8(18) . . ?
O13 Cl1 O11 108.8(18) 2 . ?
O12 Cl1 O11 115(2) . . ?
O22 Cl2 O21 108.6(6) . . ?
O22 Cl2 O21 108.6(6) . 11_556 ?
O21 Cl2 O21 111.4(10) . 11_556 ?
O22 Cl2 O23 109.2(8) . . ?
O21 Cl2 O23 109.4(5) . . ?
O21 Cl2 O23 109.4(5) 11_556 . ?
O34 Cl3 O32 140.8(11) . . ?
O34 Cl3 O32 140.8(11) . 10_556 ?
O32 Cl3 O32 78(2) . 10_556 ?
O34 Cl3 O31 90.2(13) . . ?
O32 Cl3 O31 103.0(18) . . ?
O32 Cl3 O31 76.6(16) 10_556 . ?
O34 Cl3 O31 90.2(13) . 10_556 ?
O32 Cl3 O31 76.6(16) . 10_556 ?
O32 Cl3 O31 103.0(18) 10_556 10_556 ?
O31 Cl3 O31 180(2) . 10_556 ?
O34 Cl3 O33 56.8(18) . 10_556 ?
O32 Cl3 O33 142(2) . 10_556 ?
O32 Cl3 O33 93(2) 10_556 10_556 ?
O31 Cl3 O33 111(2) . 10_556 ?
O31 Cl3 O33 69.4(19) 10_556 10_556 ?
O34 Cl3 O33 56.8(18) . . ?
O32 Cl3 O33 93(2) . . ?
O32 Cl3 O33 142(2) 10_556 . ?
O31 Cl3 O33 69.4(19) . . ?
O31 Cl3 O33 111(2) 10_556 . ?
O33 Cl3 O33 114(4) 10_556 . ?
Cl3 O31 O33 55.5(10) . . ?
Cl3 O31 O32 51.7(9) . 10_556 ?
O33 O31 O32 105.5(13) . 10_556 ?
Cl3 O32 O31 51.7(9) . 10_556 ?
Cl3 O32 O32 50.8(11) . 10_556 ?
O31 O32 O32 77.4(17) 10_556 10_556 ?
O34 O33 Cl3 61.1(10) . . ?
O34 O33 O31 84.5(19) . . ?
Cl3 O33 O31 55.1(10) . . ?
O33 O34 O33 124(2) . 10_556 ?
O33 O34 Cl3 62.0(10) . . ?
O33 O34 Cl3 62.0(10) 10_556 . ?
O41 Cl4 O43 122.4(16) . . ?
O41 Cl4 O42 104.0(8) . 11_556 ?
O43 Cl4 O42 105.3(10) . 11_556 ?
O41 Cl4 O42 104.0(8) . . ?
O43 Cl4 O42 105.3(10) . . ?
O42 Cl4 O42 117(2) 11_556 . ?
C101 N100 Cu1 148.1(16) . . ?
N100 C101 C102 174.9(17) . . ?
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 N11 2.004(12) . ?
Ni1 N25 2.005(12) . ?
Ni1 N16 2.173(10) . ?
Ni1 N16 2.173(10) 10_565 ?
Ni1 N20 2.189(11) . ?
Ni1 N20 2.189(11) 10_565 ?
N11 C12 1.352(11) . ?
N11 C12 1.352(11) 10_565 ?
C12 C13 1.390(17) . ?
C12 C15 1.516(18) . ?
C13 C14 1.382(19) . ?
C14 C13 1.382(19) 10_565 ?
C15 N16 1.461(18) . ?
N16 C17 1.543(19) . ?
C17 C18 1.62(2) . ?
C18 C19 1.34(2) . ?
C19 N20 1.467(17) . ?
N20 C21 1.491(16) . ?
C21 C24 1.500(17) . ?
C22 C23 1.348(17) 10_565 ?
C22 C23 1.348(17) . ?
C23 C24 1.392(17) . ?
C24 N25 1.319(13) . ?
N25 C24 1.319(13) 10_565 ?
Cu1 N41 1.904(10) . ?
Cu1 N200 1.932(14) . ?
Cu1 N46 2.059(8) 11_556 ?
Cu1 N46 2.059(8) . ?
Cu1 N100 2.190(14) . ?
N41 C42 1.347(11) . ?
N41 C42 1.347(11) 11_556 ?
C42 C43 1.364(13) . ?
C42 C45 1.506(14) . ?
C43 C44 1.370(13) . ?
C44 C43 1.370(13) 11_556 ?
C45 N46 1.485(13) . ?
N46 C47 1.490(12) . ?
C47 C48 1.557(12) . ?
C48 C47 1.557(12) 2 ?
N200 C201 1.1573(16) . ?
C201 C202 1.4633(19) . ?
Cl1 O13 1.350(9) . ?
Cl1 O13 1.350(9) 2 ?
Cl1 O12 1.363(9) . ?
Cl1 O11 1.395(10) . ?
Cl2 O22 1.395(8) . ?
Cl2 O21 1.405(7) . ?
Cl2 O21 1.405(7) 11_556 ?
Cl2 O23 1.419(7) . ?
Cl3 O34 1.386(10) . ?
Cl3 O32 1.391(10) . ?
Cl3 O32 1.391(10) 10_556 ?
Cl3 O31 1.391(10) . ?
Cl3 O31 1.391(10) 10_556 ?
Cl3 O33 1.397(10) 10_556 ?
Cl3 O33 1.397(10) . ?
O31 O33 1.59(4) . ?
O31 O32 1.72(3) 10_556 ?
O32 O31 1.72(3) 10_556 ?
O32 O32 1.76(4) 10_556 ?
O33 O34 1.32(4) . ?
O34 O33 1.32(4) 10_556 ?
Cl4 O41 1.386(8) . ?
Cl4 O43 1.389(9) . ?
Cl4 O42 1.398(9) 11_556 ?
Cl4 O42 1.398(9) . ?
N100 C101 1.1578(15) . ?
C101 C102 1.4638(18) . ?
O400 O400 1.0(2) 11_556 ?
