#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/85/2008509.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2008509
loop_
_publ_author_name
'Francese, Giancarlo'
'Schmalle, Helmut W.'
'Decurtins, Silvio'
_publ_section_title
;A copper(II) dimer:
 aqua(μ-2,2'-bipyrimidine-N,N')(perchlorato)bis{[2,6-bis(2-pyridyl)pyridine-N,N',N'']copper(II)}
 triperchlorate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              730
_journal_page_last               733
_journal_paper_doi               10.1107/S0108270199000530
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac
'[Cu2 (C8 H6 N4 )(C15 H11 N3 )2 (H2 O)(ClO4 )](ClO4 )3 '
_chemical_formula_moiety         'C38 H30 Cl Cu2 N10 O5 3+, 3ClO4 -'
_chemical_formula_sum            'C38 H30 Cl4 Cu2 N10 O17'
_chemical_formula_weight         1167.60
_chemical_name_systematic
;
aqua(2,2'-bipyrimidine-N,N')(2,6-di(2-pyridyl)-pyridineN,N',N'')
dicopper(II) tetraperchlorate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.59(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.797(4)
_cell_length_b                   17.904(4)
_cell_length_c                   12.497(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      14.3
_cell_measurement_theta_min      8.2
_cell_volume                     4502.8(18)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'PLATON and PLUTON (Spek, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.484
_diffrn_measured_fraction_theta_max 0.484
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       'ω-2θ scan'
_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    0.0582
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11188
_diffrn_reflns_theta_full        28.01
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        '9.3 decay correction applied'
_diffrn_standards_interval_count 400
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.268
_exptl_absorpt_correction_T_max  0.9738
_exptl_absorpt_correction_T_min  0.6878
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            'blue-violet dichroic'
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'capped hexagonal bipyramid'
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.682
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         5444
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0461
_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)+(0.0760P)²+3.4260P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1478
_reflns_number_gt                3208
_reflns_number_total             5444
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sk1194.cif
_cod_data_source_block           giabs
_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 

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.

'_exptl_absorpt_correction_type' value 'Numerical'
changed to 'numerical' 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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0760P)^2^+3.4260P] 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^)+(0.0760P)^2^+3.4260P] 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        4502.8(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2008509
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cu1 .08960(2) .23593(3) .13255(4) .04556(15) Uani d . 1 . . Cu
Cl1 .31030(5) .10765(6) .50821(9) .0617(3) Uani d . 1 . . Cl
O1 .28364(16) .14900(18) .5788(3) .0732(9) Uani d . 1 . . O
O2A .2879(4) .1438(5) .4005(5) .117(2) Uani d P .690(4) A 1 O
O4A .2913(5) .0342(3) .5015(9) .135(3) Uani d P .690(4) A 1 O
O3A .3790(3) .1152(4) .5619(7) .119(2) Uani d P .690(4) A 1 O
O2B .2551(8) .0772(12) .4108(11) .117(2) Uani d P .310(4) A 2 O
O3B .3528(12) .1374(8) .456(2) .135(3) Uani d P .310(4) A 2 O
O4B .3420(6) .0391(11) .5621(15) .119(2) Uani d P .310(4) A 2 O
Cl2 .45774(10) .17811(12) .16696(18) .0579(5) Uani d P .50 . . Cl
O5 .4111(5) .1150(4) .1137(6) .106(3) Uani d P .50 . . O
O6 .4350(8) .2420(7) .0957(13) .079(3) Uani d P .50 . . O
O7 .5227(6) .1646(8) .1844(14) .140(6) Uani d P .50 . . O
O8 .4518(6) .1940(6) .2750(8) .084(3) Uani d P .50 . . O
O15 .4320(6) .2734(6) .0740(9) .072(3) Uani d PD .50 . . O
H151 .463(4) .241(4) .104(11) .086 Uiso d PD .50 . . H
H152 .450(5) .316(3) .102(9) .086 Uiso d PD .50 . . H
Cl3 .5000 .44709(15) .2500 .1335(11) Uani d S 1 . . Cl
O9 .5000 .5233(5) .2500 .253(7) Uani d S 1 . . O
O10 .4929(5) .4220(4) .3389(7) .214(4) Uani d . 1 . . O
O11 .4225(7) .4210(9) .1948(16) .207(7) Uani d P .50 . . O
N1 .08849(13) .21010(16) .3144(2) .0413(6) Uani d . 1 . . N
C2 .02682(15) .21185(18) .3093(3) .0367(7) Uani d . 1 . . C
N3 .00810(13) .21184(16) .3994(2) .0420(6) Uani d . 1 . . N
C4 .05723(19) .2059(2) .5041(3) .0542(9) Uani d . 1 . . C
H4 .0468 .2057 .5697 .065 Uiso calc R 1 . . H
C5 .12227(19) .2003(2) .5171(3) .0573(10) Uani d . 1 . . C
H5 .1558 .1944 .5900 .069 Uiso calc R 1 . . H
C6 .13657(17) .2036(2) .4192(3) .0523(9) Uani d . 1 . . C
H6 .1806 .2012 .4263 .063 Uiso calc R 1 . . H
N11 .17855(14) .26477(18) .1481(2) .0437(6) Uani d . 1 . . N
C21 .22023(16) .2108(2) .1434(3) .0463(8) Uani d . 1 . . C
C31 .28289(18) .2304(3) .1497(3) .0605(11) Uani d . 1 . . C
H31 .3132 .1939 .1495 .073 Uiso calc R 1 . . H
C41 .29950(18) .3052(3) .1562(4) .0645(12) Uani d . 1 . . C
H41 .3415 .3189 .1605 .077 Uiso calc R 1 . . H
C51 .25485(19) .3602(3) .1566(3) .0589(10) Uani d . 1 . . C
H51 .2657 .4106 .1587 .071 Uiso calc R 1 . . H
C61 .19329(17) .3374(2) .1537(3) .0476(8) Uani d . 1 . . C
N22 .12753(15) .13447(19) .1239(3) .0530(8) Uani d . 1 . . N
C12 .19122(18) .1364(2) .1295(3) .0496(9) Uani d . 1 . . C
C32 .0968(2) .0689(3) .1127(4) .0704(12) Uani d . 1 . . C
H32 .0537 .0678 .1106 .084 Uiso calc R 1 . . H
C42 .1265(3) .0032(3) .1042(5) .0830(15) Uani d . 1 . . C
H42 .1043 -.0420 .0976 .100 Uiso calc R 1 . . H
C52 .1895(3) .0053(3) .1058(5) .0823(15) Uani d . 1 . . C
H52 .2101 -.0388 .0983 .099 Uiso calc R 1 . . H
C62 .2222(2) .0713(3) .1180(4) .0660(12) Uani d . 1 . . C
H62 .2650 .0727 .1188 .079 Uiso calc R 1 . . H
N23 .08111(14) .34847(17) .1383(3) .0479(7) Uani d . 1 . . N
C13 .13789(18) .3860(2) .1513(3) .0488(8) Uani d . 1 . . C
C33 .0285(2) .3887(2) .1312(4) .0598(10) Uani d . 1 . . C
H33 -.0108 .3637 .1209 .072 Uiso calc R 1 . . H
C43 .0290(2) .4652(3) .1383(4) .0690(12) Uani d . 1 . . C
H43 -.0089 .4910 .1338 .083 Uiso calc R 1 . . H
C53 .0865(3) .5031(3) .1524(4) .0739(13) Uani d . 1 . . C
H53 .0881 .5550 .1572 .089 Uiso calc R 1 . . H
C63 .1417(2) .4627(3) .1591(4) .0643(11) Uani d . 1 . . C
H63 .1811 .4871 .1688 .077 Uiso calc R 1 . . H
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'
Cl Cl 0.1484 0.1585 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N11 Cu1 N22 . . 80.26(13) yes
N11 Cu1 N23 . . 80.41(12) yes
N22 Cu1 N23 . . 160.46(12) yes
N11 Cu1 N3 . 2 174.09(12) yes
N22 Cu1 N3 . 2 102.49(12) yes
N23 Cu1 N3 . 2 96.52(11) yes
N11 Cu1 N1 . . 109.83(11) yes
N22 Cu1 N1 . . 91.82(12) yes
N23 Cu1 N1 . . 97.34(11) yes
N3 Cu1 N1 2 . 75.48(11) yes
O4A Cl1 O3A . . 111.5(5) no
O4A Cl1 O2A . . 113.5(5) no
O3A Cl1 O2A . . 109.4(4) no
O4A Cl1 O3B . . 124.4(6) no
O3A Cl1 O3B . . 54.3(10) no
O2A Cl1 O3B . . 55.7(11) no
O4A Cl1 O1 . . 110.4(3) no
O3A Cl1 O1 . . 105.6(3) no
O2A Cl1 O1 . . 106.1(3) no
O3B Cl1 O1 . . 125.2(5) no
O4A Cl1 O4B . . 45.0(6) no
O3A Cl1 O4B . . 67.8(7) no
O2A Cl1 O4B . . 140.3(7) no
O3B Cl1 O4B . . 104.6(10) no
O1 Cl1 O4B . . 112.8(7) no
O4A Cl1 O2B . . 56.9(8) no
O3A Cl1 O2B . . 146.4(7) no
O2A Cl1 O2B . . 59.8(7) no
O3B Cl1 O2B . . 103.4(11) no
O1 Cl1 O2B . . 108.0(6) no
O4B Cl1 O2B . . 99.6(10) no
O7 Cl2 O6 . . 109.5(9) no
O7 Cl2 O8 . . 110.3(8) no
O6 Cl2 O8 . . 107.1(8) no
O7 Cl2 O5 . . 115.0(7) no
O6 Cl2 O5 . . 108.5(7) no
O8 Cl2 O5 . . 106.1(6) no
O7 Cl2 O7 . 2_655 89.4(9) no
O6 Cl2 O7 . 2_655 131.3(8) no
O8 Cl2 O7 . 2_655 26.4(6) no
O5 Cl2 O7 . 2_655 102.4(5) no
O7 Cl2 O8 . 2_655 23.0(7) no
O6 Cl2 O8 . 2_655 100.7(7) no
O8 Cl2 O8 . 2_655 94.0(6) no
O5 Cl2 O8 . 2_655 137.3(5) no
O7 Cl2 O8 2_655 2_655 79.4(5) no
O7 Cl2 O15 . . 106.4(7) no
O6 Cl2 O15 . . 4.6(10) no
O8 Cl2 O15 . . 105.6(6) no
O5 Cl2 O15 . . 113.1(5) no
O7 Cl2 O15 2_655 . 128.8(6) no
O8 Cl2 O15 2_655 . 96.5(5) no
O7 Cl2 Cl2 . 2_655 53.5(7) no
O6 Cl2 Cl2 . 2_655 124.1(7) no
O8 Cl2 Cl2 . 2_655 56.9(4) no
O5 Cl2 Cl2 . 2_655 127.2(3) no
O7 Cl2 Cl2 2_655 2_655 38.8(4) no
O8 Cl2 Cl2 2_655 2_655 40.7(3) no
O15 Cl2 Cl2 . 2_655 119.6(4) no
O7 Cl2 H151 . . 86(3) no
O6 Cl2 H151 . . 24(3) no
O8 Cl2 H151 . . 115(5) no
O5 Cl2 H151 . . 123(4) no
O7 Cl2 H151 2_655 . 132(5) no
O8 Cl2 H151 2_655 . 78(3) no
O15 Cl2 H151 . . 21(3) no
Cl2 Cl2 H151 2_655 . 108(4) no
O15 O6 Cl2 . . 165(3) no
O15 O6 H151 . . 93(9) no
Cl2 O6 H151 . . 76(9) no
O15 O6 H152 . . 28(5) no
Cl2 O6 H152 . . 137(4) no
H151 O6 H152 . . 80(6) no
O8 O7 Cl2 2_655 . 114.5(19) no
O8 O7 Cl2 2_655 2_655 53.6(15) no
Cl2 O7 Cl2 . 2_655 87.8(8) no
O7 O8 Cl2 2_655 . 100.0(18) no
O7 O8 Cl2 2_655 2_655 42.5(14) no
Cl2 O8 Cl2 . 2_655 82.5(5) no
O6 O15 Cl2 . . 11(2) no
O6 O15 H151 . . 42(8) no
Cl2 O15 H151 . . 34(9) no
O6 O15 H152 . . 132(8) no
Cl2 O15 H152 . . 122(7) no
H151 O15 H152 . . 105(2) no
O10 Cl3 O10 . 2_655 138.2(8) no
O10 Cl3 O9 . . 110.9(4) no
O10 Cl3 O9 2_655 . 110.9(4) no
O10 Cl3 O11 . 2_655 89.0(6) no
O10 Cl3 O11 2_655 2_655 79.2(7) no
O9 Cl3 O11 . 2_655 106.7(6) no
O10 Cl3 O11 . . 79.2(7) no
O10 Cl3 O11 2_655 . 89.0(6) no
O9 Cl3 O11 . . 106.7(6) no
O11 Cl3 O11 2_655 . 146.6(13) no
C2 N1 C6 . . 116.8(3) no
C2 N1 Cu1 . . 109.9(2) no
C6 N1 Cu1 . . 132.7(2) no
N1 C2 N3 . . 126.4(3) no
N1 C2 C2 . 2 116.2(3) no
N3 C2 C2 . 2 117.4(3) no
C2 N3 C4 . . 115.8(3) no
C2 N3 Cu1 . 2 117.7(2) no
C4 N3 Cu1 . 2 125.8(2) no
N3 C4 C5 . . 121.7(3) no
N3 C4 H4 . . 119.2 no
C5 C4 H4 . . 119.2 no
C4 C5 C6 . . 118.0(3) no
C4 C5 H5 . . 121.0 no
C6 C5 H5 . . 121.0 no
N1 C6 C5 . . 121.2(3) no
N1 C6 H6 . . 119.4 no
C5 C6 H6 . . 119.4 no
C61 N11 C21 . . 123.3(3) no
C61 N11 Cu1 . . 118.4(2) no
C21 N11 Cu1 . . 118.1(3) no
N11 C21 C31 . . 119.0(4) no
N11 C21 C12 . . 113.2(3) no
C31 C21 C12 . . 127.8(4) no
C41 C31 C21 . . 118.7(4) no
C41 C31 H31 . . 120.7 no
C21 C31 H31 . . 120.7 no
C31 C41 C51 . . 121.4(3) no
C31 C41 H41 . . 119.3 no
C51 C41 H41 . . 119.3 no
C41 C51 C61 . . 117.6(4) no
C41 C51 H51 . . 121.2 no
C61 C51 H51 . . 121.2 no
N11 C61 C51 . . 119.9(4) no
N11 C61 C13 . . 113.2(3) no
C51 C61 C13 . . 126.9(4) no
C32 N22 C12 . . 119.3(3) no
C32 N22 Cu1 . . 126.8(3) no
C12 N22 Cu1 . . 113.9(3) no
N22 C12 C62 . . 120.1(4) no
N22 C12 C21 . . 114.6(3) no
C62 C12 C21 . . 125.3(4) no
N22 C32 C42 . . 122.1(4) no
N22 C32 H32 . . 118.9 no
C42 C32 H32 . . 118.9 no
C52 C42 C32 . . 118.7(5) no
C52 C42 H42 . . 120.7 no
C32 C42 H42 . . 120.7 no
C62 C52 C42 . . 120.4(4) no
C62 C52 H52 . . 119.8 no
C42 C52 H52 . . 119.8 no
C52 C62 C12 . . 119.4(4) no
C52 C62 H62 . . 120.3 no
C12 C62 H62 . . 120.3 no
C33 N23 C13 . . 117.5(3) no
C33 N23 Cu1 . . 128.7(3) no
C13 N23 Cu1 . . 113.8(2) no
N23 C13 C63 . . 121.8(4) no
N23 C13 C61 . . 114.2(3) no
C63 C13 C61 . . 124.0(4) no
N23 C33 C43 . . 123.4(4) no
N23 C33 H33 . . 118.3 no
C43 C33 H33 . . 118.3 no
C33 C43 C53 . . 119.1(4) no
C33 C43 H43 . . 120.4 no
C53 C43 H43 . . 120.4 no
C43 C53 C63 . . 118.6(4) no
C43 C53 H53 . . 120.7 no
C63 C53 H53 . . 120.7 no
C13 C63 C53 . . 119.5(4) no
C13 C63 H63 . . 120.3 no
C53 C63 H63 . . 120.3 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N11 . 1.943(3) yes
Cu1 N22 . 2.016(3) yes
Cu1 N23 . 2.027(3) yes
Cu1 N3 2 2.056(3) yes
Cu1 N1 . 2.328(3) yes
Cl1 O4A . 1.372(6) no
Cl1 O3A . 1.393(6) no
Cl1 O2A . 1.401(6) no
Cl1 O3B . 1.425(12) no
Cl1 O1 . 1.434(3) no
Cl1 O4B . 1.442(17) no
Cl1 O2B . 1.450(15) no
Cl2 O7 . 1.368(12) no
Cl2 O6 . 1.418(10) no
Cl2 O8 . 1.435(9) no
Cl2 O5 . 1.494(8) no
Cl2 O7 2_655 1.755(17) no
Cl2 O8 2_655 1.844(11) no
Cl2 O15 . 2.019(10) no
Cl2 Cl2 2_655 2.183(4) no
Cl2 H151 . 1.40(10) no
O6 O15 . .616(12) no
O6 H151 . .58(9) no
O6 H152 . 1.35(4) no
O7 O8 2_655 .793(15) no
O7 Cl2 2_655 1.755(17) no
O8 O7 2_655 .793(15) no
O8 Cl2 2_655 1.844(11) no
O15 H151 . .864(15) no
O15 H152 . .864(15) no
Cl3 O10 . 1.262(6) no
Cl3 O10 2_655 1.262(6) no
Cl3 O9 . 1.364(9) no
Cl3 O11 2_655 1.628(13) no
Cl3 O11 . 1.628(13) no
N1 C2 . 1.321(4) no
N1 C6 . 1.331(4) no
C2 N3 . 1.337(4) no
C2 C2 2 1.493(6) no
N3 C4 . 1.340(5) no
N3 Cu1 2 2.056(3) no
C4 C5 . 1.367(5) no
C4 H4 . .9300 no
C5 C6 . 1.375(5) no
C5 H5 . .9300 no
C6 H6 . .9300 no
N11 C61 . 1.335(5) no
N11 C21 . 1.343(5) no
C21 C31 . 1.383(5) no
C21 C12 . 1.457(6) no
C31 C41 . 1.382(7) no
C31 H31 . .9300 no
C41 C51 . 1.386(6) no
C41 H41 . .9300 no
C51 C61 . 1.390(5) no
C51 H51 . .9300 no
C61 C13 . 1.480(5) no
N22 C32 . 1.333(6) no
N22 C12 . 1.364(5) no
C12 C62 . 1.381(6) no
C32 C42 . 1.366(6) no
C32 H32 . .9300 no
C42 C52 . 1.366(7) no
C42 H42 . .9300 no
C52 C62 . 1.359(7) no
C52 H52 . .9300 no
C62 H62 . .9300 no
N23 C33 . 1.329(5) no
N23 C13 . 1.362(5) no
C13 C63 . 1.377(6) no
C33 C43 . 1.372(6) no
C33 H33 . .9300 no
C43 C53 . 1.375(7) no
C43 H43 . .9300 no
C53 C63 . 1.378(6) no
C53 H53 . .9300 no
C63 H63 . .9300 no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O7 Cl2 O6 O15 . . -49(12) no
O8 Cl2 O6 O15 . . 71(11) no
O5 Cl2 O6 O15 . . -175(11) no
O7 Cl2 O6 O15 2_655 . 58(12) no
O8 Cl2 O6 O15 2_655 . -27(11) no
Cl2 Cl2 O6 O15 2_655 . 10(12) no
O6 Cl2 O7 O8 . 2_655 71(2) no
O8 Cl2 O7 O8 . 2_655 -47(2) no
O5 Cl2 O7 O8 . 2_655 -166.9(18) no
O7 Cl2 O7 O8 2_655 2_655 -64(2) no
O15 Cl2 O7 O8 . 2_655 67(2) no
Cl2 Cl2 O7 O8 2_655 2_655 -47.9(19) no
O6 Cl2 O7 Cl2 . 2_655 118.6(8) no
O8 Cl2 O7 Cl2 . 2_655 0.9(7) no
O5 Cl2 O7 Cl2 . 2_655 -119.0(5) no
O7 Cl2 O7 Cl2 2_655 2_655 -15.6(9) no
O8 Cl2 O7 Cl2 2_655 2_655 47.9(19) no
O15 Cl2 O7 Cl2 . 2_655 115.0(5) no
O7 Cl2 O8 O7 . 2_655 -39.7(16) no
O6 Cl2 O8 O7 . 2_655 -158.8(17) no
O5 Cl2 O8 O7 . 2_655 85.5(17) no
O8 Cl2 O8 O7 2_655 2_655 -56(2) no
O15 Cl2 O8 O7 . 2_655 -154.3(16) no
Cl2 Cl2 O8 O7 2_655 2_655 -38.8(15) no
O7 Cl2 O8 Cl2 . 2_655 -0.9(7) no
O6 Cl2 O8 Cl2 . 2_655 -120.0(7) no
O5 Cl2 O8 Cl2 . 2_655 124.3(4) no
O7 Cl2 O8 Cl2 2_655 2_655 38.8(15) no
O8 Cl2 O8 Cl2 2_655 2_655 -17.5(7) no
O15 Cl2 O8 Cl2 . 2_655 -115.5(5) no
O7 Cl2 O15 O6 . . 132(11) no
O8 Cl2 O15 O6 . . -110(11) no
O5 Cl2 O15 O6 . . 5(12) no
O7 Cl2 O15 O6 2_655 . -125(11) no
O8 Cl2 O15 O6 2_655 . 154(11) no
Cl2 Cl2 O15 O6 2_655 . -171(11) no
N11 Cu1 N1 C2 . . 161.9(2) no
N22 Cu1 N1 C2 . . -117.8(2) no
N23 Cu1 N1 C2 . . 79.5(2) no
N3 Cu1 N1 C2 2 . -15.4(2) no
N11 Cu1 N1 C6 . . -8.7(4) no
N22 Cu1 N1 C6 . . 71.6(3) no
N23 Cu1 N1 C6 . . -91.1(3) no
N3 Cu1 N1 C6 2 . 174.1(4) no
C6 N1 C2 N3 . . 3.9(5) no
Cu1 N1 C2 N3 . . -168.3(3) no
C6 N1 C2 C2 . 2 -174.4(2) no
Cu1 N1 C2 C2 . 2 13.4(2) no
N1 C2 N3 C4 . . -3.3(5) no
C2 C2 N3 C4 2 . 175.0(2) no
N1 C2 N3 Cu1 . 2 168.0(3) no
C2 C2 N3 Cu1 2 2 -13.7(3) no
C2 N3 C4 C5 . . 0.0(6) no
Cu1 N3 C4 C5 2 . -170.5(3) no
N3 C4 C5 C6 . . 2.4(6) no
C2 N1 C6 C5 . . -1.2(6) no
Cu1 N1 C6 C5 . . 168.9(3) no
C4 C5 C6 N1 . . -1.8(6) no
N22 Cu1 N11 C61 . . 176.4(3) no
N23 Cu1 N11 C61 . . -0.7(2) no
N3 Cu1 N11 C61 2 . 58.3(13) no
N1 Cu1 N11 C61 . . -95.1(3) no
N22 Cu1 N11 C21 . . 1.7(3) no
N23 Cu1 N11 C21 . . -175.5(3) no
N3 Cu1 N11 C21 2 . -116.4(11) no
N1 Cu1 N11 C21 . . 90.1(3) no
C61 N11 C21 C31 . . 3.0(5) no
Cu1 N11 C21 C31 . . 177.5(3) no
C61 N11 C21 C12 . . -175.9(3) no
Cu1 N11 C21 C12 . . -1.4(4) no
N11 C21 C31 C41 . . -2.4(6) no
C12 C21 C31 C41 . . 176.3(4) no
C21 C31 C41 C51 . . 0.0(6) no
C31 C41 C51 C61 . . 1.9(6) no
C21 N11 C61 C51 . . -1.0(5) no
Cu1 N11 C61 C51 . . -175.5(3) no
C21 N11 C61 C13 . . 176.7(3) no
Cu1 N11 C61 C13 . . 2.2(4) no
C41 C51 C61 N11 . . -1.4(5) no
C41 C51 C61 C13 . . -178.8(3) no
N11 Cu1 N22 C32 . . 178.9(4) no
N23 Cu1 N22 C32 . . -172.8(4) no
N3 Cu1 N22 C32 2 . -6.4(4) no
N1 Cu1 N22 C32 . . 69.1(4) no
N11 Cu1 N22 C12 . . -1.7(3) no
N23 Cu1 N22 C12 . . 6.7(6) no
N3 Cu1 N22 C12 2 . 173.0(3) no
N1 Cu1 N22 C12 . . -111.5(3) no
C32 N22 C12 C62 . . 3.1(6) no
Cu1 N22 C12 C62 . . -176.4(3) no
C32 N22 C12 C21 . . -179.1(4) no
Cu1 N22 C12 C21 . . 1.4(4) no
N11 C21 C12 N22 . . -0.1(5) no
C31 C21 C12 N22 . . -178.8(4) no
N11 C21 C12 C62 . . 177.6(4) no
C31 C21 C12 C62 . . -1.1(6) no
C12 N22 C32 C42 . . -1.4(7) no
Cu1 N22 C32 C42 . . 178.0(4) no
N22 C32 C42 C52 . . -0.9(9) no
C32 C42 C52 C62 . . 1.4(9) no
C42 C52 C62 C12 . . 0.3(8) no
N22 C12 C62 C52 . . -2.5(6) no
C21 C12 C62 C52 . . 179.9(4) no
N11 Cu1 N23 C33 . . 179.1(4) no
N22 Cu1 N23 C33 . . 170.8(4) no
N3 Cu1 N23 C33 2 . 4.2(4) no
N1 Cu1 N23 C33 . . -72.0(3) no
N11 Cu1 N23 C13 . . -1.1(2) no
N22 Cu1 N23 C13 . . -9.4(5) no
N3 Cu1 N23 C13 2 . -175.9(2) no
N1 Cu1 N23 C13 . . 107.9(2) no
C33 N23 C13 C63 . . 1.1(5) no
Cu1 N23 C13 C63 . . -178.8(3) no
C33 N23 C13 C61 . . -177.6(3) no
Cu1 N23 C13 C61 . . 2.5(4) no
N11 C61 C13 N23 . . -3.1(4) no
C51 C61 C13 N23 . . 174.5(3) no
N11 C61 C13 C63 . . 178.2(3) no
C51 C61 C13 C63 . . -4.2(6) no
C13 N23 C33 C43 . . -1.1(6) no
Cu1 N23 C33 C43 . . 178.8(3) no
N23 C33 C43 C53 . . 0.7(7) no
C33 C43 C53 C63 . . -0.2(7) no
N23 C13 C63 C53 . . -0.7(6) no
C61 C13 C63 C53 . . 177.9(4) no
C43 C53 C63 C13 . . 0.2(7) no
