#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/96/4509604.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4509604
loop_
_publ_author_name
'Liu, Dongsheng'
'Huang, Gansheng'
'Huang, Changcang'
'Huang, Xihe'
'Chen, Jianzhong'
'You, XiaoZeng'
_publ_section_title
;
 Cadmium Coordination Polymers Constructed from in Situ Generated
 Amino-Tetrazole Ligand: Effect of the Conditions on the Structures and
 Topologies
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5117
_journal_paper_doi               10.1021/cg900505v
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety         'C9 H22 Cd5 Cl N45 O2'
_chemical_formula_sum            'C9 H22 Cd5 Cl N45 O2'
_chemical_formula_weight         1390.08
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_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                   13.014(4)
_cell_length_b                   13.014(4)
_cell_length_c                   13.457(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     1973.8(12)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2002)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens, 1994)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method       ω
_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  0.0583
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16736
_diffrn_reflns_theta_full        26.34
_diffrn_reflns_theta_max         26.34
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        None
_diffrn_standards_interval_time  None
_diffrn_standards_number         None
_exptl_absorpt_coefficient_mu    2.793
_exptl_absorpt_correction_T_max  0.556
_exptl_absorpt_correction_T_min  0.483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'RAPID AUTO (Rigaku Corporation, 1998)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.852
_refine_diff_density_min         -4.192
_refine_diff_density_rms         0.297
_refine_ls_extinction_coef       0.0005(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         800
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0914
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+126.8079P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2072
_refine_ls_wR_factor_ref         0.2082
_reflns_number_gt                748
_reflns_number_total             800
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900505vsup1.cif
_cod_data_source_block           compoud1
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1973.8(13)
_cod_original_sg_symbol_Hall     '-P 6c 2c '
_cod_original_sg_symbol_H-M      P63/mmc
_cod_database_code               4509604
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, 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
Cd1 Cd 0.3333 0.6667 0.6007(2) 0.0349(8) Uani 1 6 d S
Cd2 Cd 0.5000 1.0000 0.5000 0.0444(8) Uani 1 4 d S
N1 N 0.5696(13) 1.139(3) 0.7500 0.077(12) Uani 1 4 d S
H1A H 0.5887 1.1774 0.6947 0.092 Uiso 0.50 2 calc SPR
H1B H 0.5887 1.1774 0.8053 0.092 Uiso 0.50 2 calc SPR
N2 N 0.4748(7) 0.9495(14) 0.6685(12) 0.040(3) Uani 1 2 d S
N3 N 0.4181(7) 0.8361(14) 0.7021(12) 0.040(3) Uani 1 2 d S
N4 N 0.2481(8) 0.7519(8) 0.4977(14) 0.039(4) Uani 1 2 d S
N5 N 0.1381(12) 0.6978(13) 0.4671(9) 0.052(4) Uani 1 1 d .
N6 N 0.032(4) 0.771(4) 0.368(3) 0.114(17) Uani 0.50 1 d P
H6A H -0.0373 0.7082 0.3703 0.137 Uiso 0.50 1 calc PR
H6B H 0.0418 0.8324 0.3362 0.137 Uiso 0.50 1 calc PR
C1 C 0.5093(14) 1.019(3) 0.7500 0.053(10) Uani 1 4 d S
C2 C 0.1223(19) 0.7723(19) 0.4140(12) 0.071(6) Uani 1 1 d .
Cl1A Cl 0.0000 1.0000 0.411(9) 0.06(3) Uiso 0.11 6 d SP
Cl1B Cl 0.0000 0.9298 0.4737 0.08(4) Uiso 0.04 1 d P
Cl1C Cl 0.0000 1.0000 0.290(7) 0.05(2) Uiso 0.12 6 d SP
OW1 O 0.6667 1.3333 0.6934 0.09(3) Uiso 0.50 6 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'
N N 0.0061 0.0033 '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'
Cd Cd -0.8075 1.2024 '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'
H H 0.0000 0.0000 '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
N3 Cd1 N3 89.6(6) . 3_665
N3 Cd1 N3 89.6(6) . 5_565
N3 Cd1 N3 89.6(6) 3_665 5_565
N3 Cd1 N4 90.6(4) . .
N3 Cd1 N4 90.6(4) 3_665 .
N3 Cd1 N4 179.7(6) 5_565 .
N3 Cd1 N4 179.7(7) . 3_665
N3 Cd1 N4 90.6(4) 3_665 3_665
N3 Cd1 N4 90.6(4) 5_565 3_665
N4 Cd1 N4 89.2(7) . 3_665
N3 Cd1 N4 90.6(4) . 5_565
N3 Cd1 N4 179.7(6) 3_665 5_565
N3 Cd1 N4 90.6(4) 5_565 5_565
N4 Cd1 N4 89.2(7) . 5_565
N4 Cd1 N4 89.2(7) 3_665 5_565
N5 Cd2 N5 180.0(11) 9_566 21_665
N5 Cd2 N5 92.0(7) 9_566 17_666
N5 Cd2 N5 88.0(7) 21_665 17_666
N5 Cd2 N5 88.0(7) 9_566 5_565
N5 Cd2 N5 92.0(7) 21_665 5_565
N5 Cd2 N5 180.000(4) 17_666 5_565
N5 Cd2 N2 88.8(4) 9_566 .
N5 Cd2 N2 91.2(4) 21_665 .
N5 Cd2 N2 88.8(4) 17_666 .
N5 Cd2 N2 91.2(4) 5_565 .
N5 Cd2 N2 91.2(4) 9_566 13_676
N5 Cd2 N2 88.8(4) 21_665 13_676
N5 Cd2 N2 91.2(4) 17_666 13_676
N5 Cd2 N2 88.8(4) 5_565 13_676
N2 Cd2 N2 180.000(2) . 13_676
C1 N1 H1A 120.0 . .
C1 N1 H1B 120.0 . .
H1A N1 H1B 120.0 . .
C1 N2 N3 105.9(17) . .
C1 N2 Cd2 130.5(15) . .
N3 N2 Cd2 123.5(12) . .
N3 N3 N2 109.5(10) 16_557 .
N3 N3 Cd1 125.5(4) 16_557 .
N2 N3 Cd1 125.0(12) . .
N5 N4 N5 109.7(19) . 21_665
N5 N4 Cd1 125.1(10) . .
N5 N4 Cd1 125.1(10) 21_665 .
C2 N5 N4 108.1(16) . .
C2 N5 Cd2 127.3(13) . 3_665
N4 N5 Cd2 124.6(11) . 3_665
C2 N6 H6A 120.0 . .
C2 N6 H6B 120.0 . .
H6A N6 H6B 120.0 . .
N2 C1 N2 109(3) . 16_557
N2 C1 N1 125.4(13) . .
N2 C1 N1 125.4(13) 16_557 .
N5 C2 N6 136(3) . .
N5 C2 C2 107.1(11) . 21_665
N6 C2 C2 117(2) . 21_665
Cl1B Cl1A Cl1B 43(3) 3_675 21_665
Cl1B Cl1A Cl1B 43(3) 3_675 20_575
Cl1B Cl1A Cl1B 79(6) 21_665 20_575
Cl1B Cl1A Cl1B 95(8) 3_675 19_455
Cl1B Cl1A Cl1B 79(6) 21_665 19_455
Cl1B Cl1A Cl1B 79(6) 20_575 19_455
Cl1B Cl1A Cl1B 79(6) 3_675 5_465
Cl1B Cl1A Cl1B 95(8) 21_665 5_465
Cl1B Cl1A Cl1B 43(3) 20_575 5_465
Cl1B Cl1A Cl1B 43(3) 19_455 5_465
Cl1B Cl1A Cl1B 79(6) 3_675 .
Cl1B Cl1A Cl1B 43(3) 21_665 .
Cl1B Cl1A Cl1B 95(8) 20_575 .
Cl1B Cl1A Cl1B 43(3) 19_455 .
Cl1B Cl1A Cl1B 79(6) 5_465 .
Cl1B Cl1A Cl1C 133(4) 3_675 .
Cl1B Cl1A Cl1C 133(4) 21_665 .
Cl1B Cl1A Cl1C 133(4) 20_575 .
Cl1B Cl1A Cl1C 133(4) 19_455 .
Cl1B Cl1A Cl1C 133(4) 5_465 .
Cl1B Cl1A Cl1C 133(4) . .
Cl1B Cl1A Cl1B 17(2) 3_675 7_676
Cl1B Cl1A Cl1B 40(3) 21_665 7_676
Cl1B Cl1A Cl1B 40(3) 20_575 7_676
Cl1B Cl1A Cl1B 78(6) 19_455 7_676
Cl1B Cl1A Cl1B 67(5) 5_465 7_676
Cl1B Cl1A Cl1B 67(5) . 7_676
Cl1C Cl1A Cl1B 149.4(19) . 7_676
Cl1B Cl1A Cl1B 40(3) 3_675 13_576
Cl1B Cl1A Cl1B 67(5) 21_665 13_576
Cl1B Cl1A Cl1B 17(2) 20_575 13_576
Cl1B Cl1A Cl1B 67(5) 19_455 13_576
Cl1B Cl1A Cl1B 40(3) 5_465 13_576
Cl1B Cl1A Cl1B 78(6) . 13_576
Cl1C Cl1A Cl1B 149.4(19) . 13_576
Cl1B Cl1A Cl1B 29.5(17) 7_676 13_576
Cl1B Cl1A Cl1B 40(3) 3_675 17_666
Cl1B Cl1A Cl1B 17(2) 21_665 17_666
Cl1B Cl1A Cl1B 67(5) 20_575 17_666
Cl1B Cl1A Cl1B 67(5) 19_455 17_666
Cl1B Cl1A Cl1B 78(6) 5_465 17_666
Cl1B Cl1A Cl1B 40(3) . 17_666
Cl1C Cl1A Cl1B 149.4(19) . 17_666
Cl1B Cl1A Cl1B 29.5(17) 7_676 17_666
Cl1B Cl1A Cl1B 52(3) 13_576 17_666
Cl1B Cl1A Cl1B 67(5) 3_675 9_466
Cl1B Cl1A Cl1B 78(6) 21_665 9_466
Cl1B Cl1A Cl1B 40(3) 20_575 9_466
Cl1B Cl1A Cl1B 40(3) 19_455 9_466
Cl1B Cl1A Cl1B 17(2) 5_465 9_466
Cl1B Cl1A Cl1B 67(5) . 9_466
Cl1C Cl1A Cl1B 149.4(19) . 9_466
Cl1B Cl1A Cl1B 52(3) 7_676 9_466
Cl1B Cl1A Cl1B 29.5(17) 13_576 9_466
Cl1B Cl1A Cl1B 61(4) 17_666 9_466
Cl1B Cl1A Cl1B 67(5) 3_675 8_556
Cl1B Cl1A Cl1B 40(3) 21_665 8_556
Cl1B Cl1A Cl1B 78(6) 20_575 8_556
Cl1B Cl1A Cl1B 40(3) 19_455 8_556
Cl1B Cl1A Cl1B 67(5) 5_465 8_556
Cl1B Cl1A Cl1B 17(2) . 8_556
Cl1C Cl1A Cl1B 149.4(19) . 8_556
Cl1B Cl1A Cl1B 52(3) 7_676 8_556
Cl1B Cl1A Cl1B 61(4) 13_576 8_556
Cl1B Cl1A Cl1B 29.5(17) 17_666 8_556
Cl1B Cl1A Cl1B 52(3) 9_466 8_556
Cl1B Cl1B Cl1B 90.0 8_556 21_665
Cl1B Cl1B Cl1B 90.000(1) 8_556 19_455
Cl1B Cl1B Cl1B 120.0 21_665 19_455
Cl1B Cl1B Cl1B 52.279(15) 8_556 17_666
Cl1B Cl1B Cl1B 37.721(15) 21_665 17_666
Cl1B Cl1B Cl1B 113.297(5) 19_455 17_666
Cl1B Cl1B Cl1B 52.279(15) 8_556 15_456
Cl1B Cl1B Cl1B 113.297(5) 21_665 15_456
Cl1B Cl1B Cl1B 37.721(15) 19_455 15_456
Cl1B Cl1B Cl1B 86.48(2) 17_666 15_456
Cl1B Cl1B Cl1A 133(4) 8_556 .
Cl1B Cl1B Cl1A 68.4(15) 21_665 .
Cl1B Cl1B Cl1A 68.4(15) 19_455 .
Cl1B Cl1B Cl1A 97(3) 17_666 .
Cl1B Cl1B Cl1A 97(3) 15_456 .
Cl1B Cl1B Cl1B 90.0 8_556 3_675
Cl1B Cl1B Cl1B 30.0 21_665 3_675
Cl1B Cl1B Cl1B 90.0 19_455 3_675
Cl1B Cl1B Cl1B 46.762(11) 17_666 3_675
Cl1B Cl1B Cl1B 90.0 15_456 3_675
Cl1A Cl1B Cl1B 50(3) . 3_675
Cl1B Cl1B Cl1B 90.000(1) 8_556 5_465
Cl1B Cl1B Cl1B 90.0 21_665 5_465
Cl1B Cl1B Cl1B 30.0 19_455 5_465
Cl1B Cl1B Cl1B 90.0 17_666 5_465
Cl1B Cl1B Cl1B 46.762(11) 15_456 5_465
Cl1A Cl1B Cl1B 50(3) . 5_465
Cl1B Cl1B Cl1B 60.0 3_675 5_465
Cl1B Cl1B Cl1B 65.936(11) 8_556 7_676
Cl1B Cl1B Cl1B 37.743(7) 21_665 7_676
Cl1B Cl1B Cl1B 90.0 19_455 7_676
Cl1B Cl1B Cl1B 28.959(2) 17_666 7_676
Cl1B Cl1B Cl1B 75.554(12) 15_456 7_676
Cl1A Cl1B Cl1B 72(4) . 7_676
Cl1B Cl1B Cl1B 24.064(11) 3_675 7_676
Cl1B Cl1B Cl1B 62.836(3) 5_465 7_676
Cl1B Cl1B Cl1B 65.936(12) 8_556 9_466
Cl1B Cl1B Cl1B 90.0 21_665 9_466
Cl1B Cl1B Cl1B 37.743(6) 19_455 9_466
Cl1B Cl1B Cl1B 75.554(11) 17_666 9_466
Cl1B Cl1B Cl1B 28.960(2) 15_456 9_466
Cl1A Cl1B Cl1B 72(4) . 9_466
Cl1B Cl1B Cl1B 62.836(3) 3_675 9_466
Cl1B Cl1B Cl1B 24.064(11) 5_465 9_466
Cl1B Cl1B Cl1B 54.329(5) 7_676 9_466
Cl1B Cl1B Cl1A 30.6(19) 8_556 13_576
Cl1B Cl1B Cl1A 75.3(9) 21_665 13_576
Cl1B Cl1B Cl1A 75.3(8) 19_455 13_576
Cl1B Cl1B Cl1A 43.29(8) 17_666 13_576
Cl1B Cl1B Cl1A 43.29(9) 15_456 13_576
Cl1A Cl1B Cl1A 102(6) . 13_576
Cl1B Cl1B Cl1A 63.8(16) 3_675 13_576
Cl1B Cl1B Cl1A 63.8(16) 5_465 13_576
Cl1B Cl1B Cl1A 41.1(14) 7_676 13_576
Cl1B Cl1B Cl1A 41.1(14) 9_466 13_576
Cl1B Cl1B Cl1B 90.0 8_556 20_575
Cl1B Cl1B Cl1B 60.0 21_665 20_575
Cl1B Cl1B Cl1B 60.0 19_455 20_575
Cl1B Cl1B Cl1B 66.703(5) 17_666 20_575
Cl1B Cl1B Cl1B 66.703(5) 15_456 20_575
Cl1A Cl1B Cl1B 43(4) . 20_575
Cl1B Cl1B Cl1B 30.0 3_675 20_575
Cl1B Cl1B Cl1B 30.0 5_465 20_575
Cl1B Cl1B Cl1B 37.743(7) 7_676 20_575
Cl1B Cl1B Cl1B 37.743(7) 9_466 20_575
Cl1A Cl1B Cl1B 59.4(19) 13_576 20_575
Cl1C Cl1C Cl1A 180.00(7) 14_466 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N3 2.347(16) .
Cd1 N3 2.347(16) 3_665
Cd1 N3 2.347(16) 5_565
Cd1 N4 2.370(19) .
Cd1 N4 2.370(19) 3_665
Cd1 N4 2.370(19) 5_565
Cd2 N5 2.330(14) 9_566
Cd2 N5 2.330(14) 21_665
Cd2 N5 2.330(14) 17_666
Cd2 N5 2.330(14) 5_565
Cd2 N2 2.338(16) .
Cd2 N2 2.338(16) 13_676
N1 C1 1.36(4) .
N1 H1A 0.8600 .
N1 H1B 0.8600 .
N2 C1 1.34(2) .
N2 N3 1.36(2) .
N3 N3 1.29(3) 16_557
N4 N5 1.306(16) .
N4 N5 1.306(16) 21_665
N5 C2 1.30(2) .
N5 Cd2 2.330(14) 3_665
N6 C2 1.32(4) .
N6 H6A 0.8600 .
N6 H6B 0.8600 .
C1 N2 1.34(2) 16_557
C2 C2 1.37(4) 21_665
Cl1A Cl1B 1.24(8) 3_675
Cl1A Cl1B 1.24(8) 21_665
Cl1A Cl1B 1.24(8) 20_575
Cl1A Cl1B 1.24(8) 19_455
Cl1A Cl1B 1.24(8) 5_465
Cl1A Cl1B 1.24(8) .
Cl1A Cl1C 1.63(15) .
Cl1A Cl1B 1.80(10) 7_676
Cl1A Cl1B 1.80(10) 13_576
Cl1A Cl1B 1.80(10) 17_666
Cl1A Cl1B 1.80(10) 9_466
Cl1A Cl1B 1.80(10) 8_556
Cl1B Cl1B 0.7069(3) 8_556
Cl1B Cl1B 0.9140(3) 21_665
Cl1B Cl1B 0.9140(3) 19_455
Cl1B Cl1B 1.1555(3) 17_666
Cl1B Cl1B 1.1555(3) 15_456
Cl1B Cl1B 1.5831(5) 3_675
Cl1B Cl1B 1.5831(5) 5_465
Cl1B Cl1B 1.7338(5) 7_676
Cl1B Cl1B 1.7338(5) 9_466
Cl1B Cl1A 1.80(10) 13_576
Cl1B Cl1B 1.8280(6) 20_575
Cl1C Cl1C 1.08(19) 14_466
OW1 OW1 1.5233(6) 14_577
