#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:11:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180127 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/25/7102578.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_7102578
loop_
_publ_author_name
'Pardo, Emilio'
'Bernot, Kevin'
'Julve, Miguel'
'Lloret, Francesc'
'Cano, Joan'
'Ruiz-García, Rafael'
'Pasán, Jorge'
'Ruiz-Pérez, Catalina'
'Ottenwaelder, Xavier'
'Journaux, Yves'
_publ_section_title
;
 Self-assembly and magnetic properties of a double-propeller
 octanuclear copper(II) complex with a meso-helicate-type
 metallacryptand core.
;
_journal_issue                   8
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              920
_journal_page_last               921
_journal_paper_doi               10.1039/b316081e
_journal_year                    2004
_chemical_formula_sum            'C84 H174 Cl6 Cu8 N24 Na2 O54'
_chemical_formula_weight         3151.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           188
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      188
_symmetry_space_group_name_Hall  'P -6c 2'
_symmetry_space_group_name_H-M   'P -6 c 2'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   17.4169(11)
_cell_length_b                   17.4169(11)
_cell_length_c                   31.739(2)
_cell_measurement_reflns_used    1566
_cell_measurement_temperature    293(2)
_cell_volume                     8338.1(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    CRYSTALMACKER
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.3312
_diffrn_reflns_av_sigmaI/netI    0.2075
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            31808
_diffrn_reflns_theta_full        23.7
_diffrn_reflns_theta_max         23.7
_diffrn_reflns_theta_min         4.51
_exptl_absorpt_coefficient_mu    1.179
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3332
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          1
_exptl_crystal_size_min          0.8
_refine_diff_density_max         0.713
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.14(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5026
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.2243
_refine_ls_R_factor_gt           0.0893
_refine_ls_shift/su_max          0.963
_refine_ls_shift/su_mean         0.707
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.3789
_reflns_number_gt                2684
_reflns_number_total             5026
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b316081e.txt
_cod_data_source_block           COMPOUND_3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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      P-6c2
_cod_database_code               7102578
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, y, -z+1/2'
'-y, -x, -z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'-x+y, y, -z'
'x, x-y, -z'
'x, x-y, z+1/2'
'-y, x-y, z'
'-y, x-y, -z+1/2'
'-x+y, -x, -z+1/2'
'-x+y, -x, 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
Cu1 Cu 0.3333 0.6667 0.14601(8) 0.0487(8) Uani 1 3 d S
Cu2 Cu 0.27639(15) 0.94278(12) 0.11913(6) 0.0693(8) Uani 1 1 d .
Na1 Na 0.3333 0.6667 0.0487(3) 0.062(2) Uani 1 3 d S
O1 O 0.2652(6) 0.7051(7) 0.1031(3) 0.053(2) Uani 1 1 d .
O2 O 0.3311(11) 0.9008(7) 0.1607(3) 0.071(3) Uani 1 1 d .
O3 O 0.2332(8) 0.8120(8) 0.0925(4) 0.069(3) Uani 1 1 d .
N1 N 0.3489(8) 0.7814(8) 0.1740(3) 0.053(3) Uani 1 1 d .
N11 N 0.3985(12) 1.0214(11) 0.0873(6) 0.086(5) Uani 1 1 d .
N12 N 0.1839(14) 0.9331(15) 0.1613(6) 0.096(6) Uani 1 1 d .
N13 N 0.2195(18) 0.9875(16) 0.0772(6) 0.102(7) Uani 1 1 d .
C1 C 0.2698(12) 0.7758(14) 0.1130(5) 0.060(4) Uani 1 1 d .
C2 C 0.3226(12) 0.8265(11) 0.1531(5) 0.058(4) Uani 1 1 d .
C11 C 0.3519(11) 0.7877(13) 0.2500 0.045(4) Uani 1 2 d S
H11 H 0.2912 0.7479 0.2500 0.054 Uiso 1 2 calc SR
C12 C 0.3989(9) 0.8187(9) 0.2117(4) 0.047(3) Uani 1 1 d .
C13 C 0.4874(10) 0.8780(11) 0.2118(5) 0.057(4) Uani 1 1 d .
H13 H 0.5178 0.8990 0.1865 0.069 Uiso 1 1 calc R
C14 C 0.5328(13) 0.9075(16) 0.2500 0.063(6) Uani 1 2 d S
H14 H 0.5935 0.9470 0.2500 0.075 Uiso 1 2 calc SR
C21 C 0.232(3) 1.013(3) 0.1882(9) 0.150(13) Uani 1 1 d .
H21A H 0.2591 1.0650 0.1707 0.225 Uiso 1 1 calc R
H21B H 0.2766 1.0092 0.2041 0.225 Uiso 1 1 calc R
H21C H 0.1907 1.0166 0.2071 0.225 Uiso 1 1 calc R
C22 C 0.108(2) 0.939(2) 0.1328(12) 0.125(9) Uani 1 1 d .
H22A H 0.0705 0.8851 0.1173 0.150 Uiso 1 1 calc R
H22B H 0.0707 0.9546 0.1497 0.150 Uiso 1 1 calc R
C23 C 0.1729(18) 1.0189(16) 0.1024(8) 0.093(7) Uani 1 1 d .
H23A H 0.1393 1.0368 0.0846 0.111 Uiso 1 1 calc R
H23B H 0.2144 1.0696 0.1190 0.111 Uiso 1 1 calc R
C24 C 0.1689(18) 0.9192(18) 0.0469(8) 0.109(7) Uani 1 1 d .
H24A H 0.2074 0.9039 0.0321 0.164 Uiso 1 1 calc R
H24B H 0.1418 0.9403 0.0272 0.164 Uiso 1 1 calc R
H24C H 0.1237 0.8678 0.0612 0.164 Uiso 1 1 calc R
C25 C 0.362(3) 1.0518(17) 0.0485(10) 0.144(14) Uani 1 1 d .
H25A H 0.4107 1.1062 0.0371 0.173 Uiso 1 1 calc R
H25B H 0.3430 1.0069 0.0267 0.173 Uiso 1 1 calc R
C26 C 0.289(2) 1.0666(16) 0.0589(12) 0.118(10) Uani 1 1 d .
H26A H 0.3084 1.1155 0.0786 0.142 Uiso 1 1 calc R
H26B H 0.2675 1.0813 0.0336 0.142 Uiso 1 1 calc R
C27 C 0.143(3) 0.857(2) 0.1851(19) 0.161(18) Uani 1 1 d .
H27A H 0.1139 0.8064 0.1668 0.241 Uiso 1 1 calc R
H27B H 0.0996 0.8588 0.2032 0.241 Uiso 1 1 calc R
H27C H 0.1861 0.8523 0.2019 0.241 Uiso 1 1 calc R
C28 C 0.441(2) 0.9787(16) 0.0714(12) 0.145(13) Uani 1 1 d .
H28A H 0.4592 0.9552 0.0942 0.217 Uiso 1 1 calc R
H28B H 0.4921 1.0201 0.0556 0.217 Uiso 1 1 calc R
H28C H 0.4012 0.9312 0.0533 0.217 Uiso 1 1 calc R
C29 C 0.457(3) 1.092(2) 0.1120(15) 0.15(2) Uani 1 1 d .
H29A H 0.4271 1.1220 0.1229 0.227 Uiso 1 1 calc R
H29B H 0.5067 1.1326 0.0954 0.227 Uiso 1 1 calc R
H29C H 0.4766 1.0707 0.1351 0.227 Uiso 1 1 calc R
O1W O 0.2115(9) 0.6057(5) 0.0000 0.065(4) Uani 1 2 d S
O2W O 0.1190(11) 0.6870(12) 0.0302(5) 0.106(5) Uani 1 1 d .
O3W O 0.383(3) 0.996(3) 0.2500 0.153(11) Uani 1 2 d S
Cl1 Cl 0.9318(8) 0.6299(9) 0.1124(4) 0.067(3) Uiso 0.33 1 d P
O11 O 0.901(4) 0.675(5) 0.1383(18) 0.133(15) Uiso 0.33 1 d PD
O12 O 0.933(4) 0.619(4) 0.0662(17) 0.148(15) Uiso 0.33 1 d PD
O13 O 1.017(3) 0.640(3) 0.1257(13) 0.085(10) Uiso 0.33 1 d PD
O14 O 0.844(4) 0.545(4) 0.108(2) 0.148(18) Uiso 0.33 1 d PD
Cl12 Cl 0.0000 1.0000 0.0000 0.068(2) Uiso 1 6 d S
Cl11 Cl 0.0000 1.0000 0.2500 0.087(3) Uiso 1 6 d S
Cl13 Cl 0.6667 1.3333 0.2500 0.154(5) Uiso 1 6 d S
Cl14 Cl 0.6667 1.3333 0.0000 0.196(7) Uiso 1 6 d S
O21 O 0.0000 1.0000 0.1986(15) 0.187(13) Uiso 1 3 d S
O22 O 0.6667 1.3333 0.1980(13) 0.156(9) Uiso 1 3 d S
O23 O 0.083(3) 1.0416(16) 0.0000 0.112(13) Uiso 0.67 2 d SP
O24 O 0.0000 1.0000 0.0500(17) 0.192(14) Uiso 1 3 d S
O25 O 0.6667 1.3333 0.0456(15) 0.199(12) Uiso 1 3 d S
O26 O 0.533(4) 1.265(4) 0.2500 0.175(16) Uiso 0.67 2 d SP
O27 O 0.545(4) 1.272(2) 0.0000 0.213(17) Uiso 0.67 2 d SP
O28 O -0.003(4) 0.898(4) 0.2500 0.201(16) Uiso 0.67 2 d SP
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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
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
N1 Cu1 N1 103.0(4) . 9_665
N1 Cu1 N1 103.0(4) . 12_565
N1 Cu1 N1 103.0(4) 9_665 12_565
N1 Cu1 O1 78.2(4) . .
N1 Cu1 O1 94.6(4) 9_665 .
N1 Cu1 O1 161.5(4) 12_565 .
N1 Cu1 O1 161.5(4) . 9_665
N1 Cu1 O1 78.2(4) 9_665 9_665
N1 Cu1 O1 94.6(4) 12_565 9_665
O1 Cu1 O1 83.3(4) . 9_665
N1 Cu1 O1 94.6(4) . 12_565
N1 Cu1 O1 161.5(4) 9_665 12_565
N1 Cu1 O1 78.2(4) 12_565 12_565
O1 Cu1 O1 83.3(4) . 12_565
O1 Cu1 O1 83.3(4) 9_665 12_565
N1 Cu1 Na1 115.3(3) . .
N1 Cu1 Na1 115.3(3) 9_665 .
N1 Cu1 Na1 115.3(3) 12_565 .
O1 Cu1 Na1 50.1(3) . .
O1 Cu1 Na1 50.1(3) 9_665 .
O1 Cu1 Na1 50.1(3) 12_565 .
O2 Cu2 N12 92.2(7) . .
O2 Cu2 N13 178.8(7) . .
N12 Cu2 N13 86.8(10) . .
O2 Cu2 N11 92.5(7) . .
N12 Cu2 N11 149.6(8) . .
N13 Cu2 N11 88.0(10) . .
O2 Cu2 O3 81.4(4) . .
N12 Cu2 O3 108.9(7) . .
N13 Cu2 O3 99.6(7) . .
N11 Cu2 O3 101.6(6) . .
O1 Na1 O1 72.9(4) . 12_565
O1 Na1 O1 72.9(4) . 9_665
O1 Na1 O1 72.9(4) 12_565 9_665
O1 Na1 O1W 97.9(3) . .
O1 Na1 O1W 170.7(4) 12_565 .
O1 Na1 O1W 106.3(3) 9_665 .
O1 Na1 O1W 106.4(3) . 3_665
O1 Na1 O1W 97.8(3) 12_565 3_665
O1 Na1 O1W 170.6(4) 9_665 3_665
O1W Na1 O1W 83.2(4) . 3_665
O1 Na1 O1W 170.6(4) . 6
O1 Na1 O1W 106.4(3) 12_565 6
O1 Na1 O1W 97.8(3) 9_665 6
O1W Na1 O1W 82.9(4) . 6
O1W Na1 O1W 83.0(4) 3_665 6
O1 Na1 Na1 136.7(3) . 3_665
O1 Na1 Na1 136.7(3) 12_565 3_665
O1 Na1 Na1 136.7(3) 9_665 3_665
O1W Na1 Na1 49.9(3) . 3_665
O1W Na1 Na1 49.9(3) 3_665 3_665
O1W Na1 Na1 49.9(3) 6 3_665
O1 Na1 Cu1 43.3(3) . .
O1 Na1 Cu1 43.3(3) 12_565 .
O1 Na1 Cu1 43.3(3) 9_665 .
O1W Na1 Cu1 130.1(3) . .
O1W Na1 Cu1 130.1(3) 3_665 .
O1W Na1 Cu1 130.1(3) 6 .
Na1 Na1 Cu1 180.0 3_665 .
C1 O1 Cu1 112.6(8) . .
C1 O1 Na1 132.4(9) . .
Cu1 O1 Na1 86.6(4) . .
C2 O2 Cu2 115.2(10) . .
C1 O3 Cu2 108.7(11) . .
C2 N1 C12 118.7(13) . .
C2 N1 Cu1 117.1(10) . .
C12 N1 Cu1 123.4(9) . .
C29 N11 C28 110(3) . .
C29 N11 C25 112(3) . .
C28 N11 C25 108(3) . .
C29 N11 Cu2 111(2) . .
C28 N11 Cu2 117.4(14) . .
C25 N11 Cu2 98.5(18) . .
C27 N12 C21 111(3) . .
C27 N12 C22 108(2) . .
C21 N12 C22 110(2) . .
C27 N12 Cu2 117(2) . .
C21 N12 Cu2 104.5(19) . .
C22 N12 Cu2 105.3(15) . .
C26 N13 C23 103(2) . .
C26 N13 C24 114(2) . .
C23 N13 C24 117(2) . .
C26 N13 Cu2 107.4(18) . .
C23 N13 Cu2 105.0(14) . .
C24 N13 Cu2 109.6(14) . .
O1 C1 O3 124.3(16) . .
O1 C1 C2 119.9(12) . .
O3 C1 C2 115.7(15) . .
O2 C2 N1 130.1(15) . .
O2 C2 C1 118.4(13) . .
N1 C2 C1 111.5(14) . .
C12 C11 C12 118.7(16) 2 .
C13 C12 N1 123.4(12) . .
C13 C12 C11 120.4(13) . .
N1 C12 C11 116.1(12) . .
C12 C13 C14 120.0(13) . .
C13 C14 C13 120.4(18) . 2
C23 C22 N12 98(2) . .
N13 C23 C22 107.5(19) . .
C26 C25 N11 114(3) . .
N13 C26 C25 108.3(17) . .
Na1 O1W Na1 80.1(6) . 3_665
O11 Cl1 O14 97(4) . .
O11 Cl1 O13 114(3) . .
O14 Cl1 O13 128(3) . .
O11 Cl1 O12 132(3) . .
O14 Cl1 O12 82(4) . .
O13 Cl1 O12 103(3) . .
O23 Cl12 O23 125.2(2) 3_665 .
O23 Cl12 O23 120.000(4) 3_665 6_455
O23 Cl12 O23 114.8(2) . 6_455
O23 Cl12 O24 90.000(3) 3_665 3_665
O23 Cl12 O24 90.000(4) . 3_665
O23 Cl12 O24 90.000(2) 6_455 3_665
O23 Cl12 O24 90.000(3) 3_665 .
O23 Cl12 O24 90.000(4) . .
O23 Cl12 O24 90.000(2) 6_455 .
O24 Cl12 O24 180.000(11) 3_665 .
O21 Cl11 O21 180.000(17) . 2
O21 Cl11 O28 90.00(3) . 9_675
O21 Cl11 O28 90.00(3) 2 9_675
O21 Cl11 O28 90.000(4) . .
O21 Cl11 O28 90.000(7) 2 .
O28 Cl11 O28 120.000(13) 9_675 .
O21 Cl11 O28 90.00(2) . 11_465
O21 Cl11 O28 90.000(13) 2 11_465
O28 Cl11 O28 120.000(3) 9_675 11_465
O28 Cl11 O28 120.00(3) . 11_465
O22 Cl13 O22 180.000(17) . 2
O22 Cl13 O26 90.000(12) . 9_775
O22 Cl13 O26 90.000(12) 2 9_775
O22 Cl13 O26 90.00(3) . .
O22 Cl13 O26 90.00(3) 2 .
O26 Cl13 O26 120.000(12) 9_775 .
O22 Cl13 O26 90.000(12) . 11_575
O22 Cl13 O26 90.00(2) 2 11_575
O26 Cl13 O26 120.000(19) 9_775 11_575
O26 Cl13 O26 120.000(10) . 11_575
O25 Cl14 O25 180.000(5) . 3_775
O25 Cl14 O27 90.000(3) . 6
O25 Cl14 O27 90.000(3) 3_775 6
O25 Cl14 O27 90.00(2) . .
O25 Cl14 O27 90.00(2) 3_775 .
O27 Cl14 O27 114.93(19) 6 .
O25 Cl14 O27 90.000(12) . 3_775
O25 Cl14 O27 90.000(12) 3_775 3_775
O27 Cl14 O27 120.000(16) 6 3_775
O27 Cl14 O27 125.1(2) . 3_775
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.077(12) .
Cu1 N1 2.077(12) 9_665
Cu1 N1 2.077(12) 12_565
Cu1 O1 2.123(9) .
Cu1 O1 2.123(9) 9_665
Cu1 O1 2.123(9) 12_565
Cu1 Na1 3.089(10) .
Cu2 O2 1.969(12) .
Cu2 N12 2.035(19) .
Cu2 N13 2.032(15) .
Cu2 N11 2.122(19) .
Cu2 O3 2.181(11) .
Na1 O1 2.374(11) .
Na1 O1 2.374(12) 12_565
Na1 O1 2.374(11) 9_665
Na1 O1W 2.401(12) .
Na1 O1W 2.401(12) 3_665
Na1 O1W 2.401(12) 6
Na1 Na1 3.090(19) 3_665
O1 C1 1.23(2) .
O2 C2 1.250(19) .
O3 C1 1.277(18) .
N1 C2 1.276(19) .
N1 C12 1.429(18) .
N11 C29 1.38(4) .
N11 C28 1.38(4) .
N11 C25 1.59(4) .
N12 C27 1.38(4) .
N12 C21 1.48(5) .
N12 C22 1.66(5) .
N13 C26 1.42(5) .
N13 C23 1.43(4) .
N13 C24 1.44(3) .
C1 C2 1.56(3) .
C11 C12 1.415(16) 2
C11 C12 1.415(16) .
C12 C13 1.36(2) .
C13 C14 1.40(2) .
C14 C13 1.40(2) 2
C22 C23 1.60(5) .
C25 C26 1.47(6) .
O1W Na1 2.401(12) 3_665
Cl1 O11 1.43(6) .
Cl1 O14 1.50(6) .
Cl1 O13 1.46(4) .
Cl1 O12 1.48(6) .
Cl12 O23 1.26(5) 3_665
Cl12 O23 1.26(5) .
Cl12 O23 1.26(5) 6_455
Cl12 O24 1.59(5) 3_665
Cl12 O24 1.59(5) .
Cl11 O21 1.63(5) .
Cl11 O21 1.63(5) 2
Cl11 O28 1.75(7) 9_675
Cl11 O28 1.75(7) .
Cl11 O28 1.75(7) 11_465
Cl13 O22 1.65(4) .
Cl13 O22 1.65(4) 2
Cl13 O26 2.02(7) 9_775
Cl13 O26 2.02(7) .
Cl13 O26 2.02(7) 11_575
Cl14 O25 1.45(5) .
Cl14 O25 1.45(5) 3_775
Cl14 O27 1.84(7) 6
Cl14 O27 1.84(7) .
Cl14 O27 1.84(7) 3_775
