#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/91/2019112.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_2019112
loop_
_publ_author_name
'Liao, Wei-Qiang'
'Zhang, Yi'
_publ_section_title
;
 A novel cadmium(II) coordination polymer containing two kinds of
 independent one-dimensional chain
;
_journal_coeditor_code           YF3038
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              829
_journal_page_last               832
_journal_paper_doi               10.1107/S0108270113017368
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac
'[Cd Cl2 (C8 H15 N2 O2)] [Cd Cl3 (H2 O)] , 2H2 O'
_chemical_formula_moiety
'C8 H15 Cd Cl2 N2 O2 +, Cd H2 Cl3 O -, 2(H2 O)'
_chemical_formula_sum            'C8 H21 Cd2 Cl5 N2 O5'
_chemical_formula_weight         627.34
_chemical_name_systematic
;catena-Poly[[cadmium(II)-di-μ-chlorido-μ-(4-azonia-1-azabicyclo[2.2.2]octane-1-carboxylato)]
[aquadi-μ-chlorido-chloridocadmium(II)] dihydrate]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.4502(15)
_cell_length_b                   16.337(3)
_cell_length_c                   30.484(6)
_cell_measurement_reflns_used    12903
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.08
_cell_volume                     3710.3(12)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku SCXmini'
_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  0.0871
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            33275
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    3.031
_exptl_absorpt_correction_T_max  0.428
_exptl_absorpt_correction_T_min  0.349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.635
_refine_diff_density_min         -1.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0356P)²+6.3607P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                3076
_reflns_number_total             4251
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            yf3038.cif
_cod_data_source_block           I
_cod_database_code               2019112
_cod_database_fobs_code          2019112
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_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_symmetry_multiplicity
C C1 0.7747(8) 0.3800(3) 0.05341(17) 0.0234(12) Uani d . 1 1
C C2 0.7963(7) 0.4517(3) 0.08524(19) 0.0226(12) Uani d . 1 1
H H2A 0.7504 0.5006 0.0712 0.027 Uiso calc R 1 1
H H2B 0.7221 0.4412 0.1108 0.027 Uiso calc R 1 1
C C3 0.9738(7) 0.5385(3) 0.1331(2) 0.0305(14) Uani d . 1 1
H H3A 0.9120 0.5205 0.1594 0.037 Uiso calc R 1 1
H H3B 0.9065 0.5835 0.1204 0.037 Uiso calc R 1 1
C C4 1.1619(7) 0.5668(4) 0.14463(19) 0.0302(14) Uani d . 1 1
H H4A 1.1876 0.6185 0.1302 0.036 Uiso calc R 1 1
H H4B 1.1722 0.5747 0.1761 0.036 Uiso calc R 1 1
C C5 1.1074(7) 0.4951(3) 0.06417(17) 0.0239(13) Uani d . 1 1
H H5A 1.0686 0.5477 0.0528 0.029 Uiso calc R 1 1
H H5B 1.1024 0.4556 0.0405 0.029 Uiso calc R 1 1
C C6 1.3006(7) 0.5019(4) 0.08117(19) 0.0278(14) Uani d . 1 1
H H6A 1.3713 0.4557 0.0711 0.033 Uiso calc R 1 1
H H6B 1.3559 0.5519 0.0705 0.033 Uiso calc R 1 1
C C7 1.0644(7) 0.3958(3) 0.12398(19) 0.0270(13) Uani d . 1 1
H H7A 1.0895 0.3526 0.1031 0.032 Uiso calc R 1 1
H H7B 0.9799 0.3750 0.1455 0.032 Uiso calc R 1 1
C C8 1.2366(9) 0.4218(4) 0.1466(2) 0.0375(16) Uani d . 1 1
H H8A 1.2176 0.4248 0.1780 0.045 Uiso calc R 1 1
H H8B 1.3302 0.3819 0.1410 0.045 Uiso calc R 1 1
Cd Cd1 0.51895(5) 0.25781(2) 0.004663(13) 0.02062(12) Uani d . 1 1
Cd Cd2 0.15774(6) 0.25813(2) 0.257302(14) 0.02571(13) Uani d . 1 1
Cl Cl1 0.76339(19) 0.15082(9) 0.03319(5) 0.0302(3) Uani d . 1 1
Cl Cl2 0.25908(18) 0.21954(9) 0.05834(4) 0.0276(3) Uani d . 1 1
Cl Cl3 0.41295(19) 0.37021(8) 0.25836(5) 0.0275(3) Uani d . 1 1
Cl Cl4 0.1115(2) 0.26059(10) 0.34011(5) 0.0365(4) Uani d . 1 1
Cl Cl5 -0.09139(19) 0.14587(8) 0.24397(5) 0.0290(3) Uani d . 1 1
N N2 0.9849(6) 0.4687(3) 0.10063(14) 0.0184(9) Uani d . 1 1
N N1 1.2919(5) 0.5028(3) 0.12966(16) 0.0252(11) Uani d . 1 1
H H1 1.4026 0.5150 0.1404 0.030 Uiso calc R 1 1
O O1 0.6146(5) 0.3649(2) 0.04458(13) 0.0299(10) Uani d . 1 1
O O2 0.4115(5) 0.1537(2) -0.03861(14) 0.0368(11) Uani d . 1 1
O O1W 0.1928(5) 0.2558(2) 0.18047(12) 0.0288(9) Uani d . 1 1
H H1WB 0.1521 0.2147 0.1666 0.043 Uiso d R 1 1
H H1WA 0.3050 0.2592 0.1757 0.043 Uiso d R 1 1
O O2W 0.9571(5) 0.1538(3) 0.13180(13) 0.0388(11) Uani d . 1 1
H H2WB 0.8779 0.1756 0.1481 0.058 Uiso d R 1 1
H H2WA 0.9698 0.1832 0.1090 0.058 Uiso d R 1 1
O O3W 0.9076(5) 0.9902(2) 0.18192(13) 0.0345(10) Uani d . 1 1
H H3WA 0.8968 1.0325 0.1979 0.052 Uiso d R 1 1
H H3WB 0.9121 0.9483 0.1984 0.052 Uiso d R 1 1
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'
Cd Cd -0.8075 1.2024 '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'
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'
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
O2 C1 O1 3 . 128.2(5) ?
O2 C1 C2 3 . 118.9(5) ?
O1 C1 C2 . . 112.9(5) ?
N2 C2 C1 . . 115.9(4) ?
N2 C2 H2A . . 108.3 ?
C1 C2 H2A . . 108.3 ?
N2 C2 H2B . . 108.3 ?
C1 C2 H2B . . 108.3 ?
H2A C2 H2B . . 107.4 ?
N2 C3 C4 . . 109.3(4) ?
N2 C3 H3A . . 109.8 ?
C4 C3 H3A . . 109.8 ?
N2 C3 H3B . . 109.8 ?
C4 C3 H3B . . 109.8 ?
H3A C3 H3B . . 108.3 ?
N1 C4 C3 . . 108.3(4) ?
N1 C4 H4A . . 110.0 ?
C3 C4 H4A . . 110.0 ?
N1 C4 H4B . . 110.0 ?
C3 C4 H4B . . 110.0 ?
H4A C4 H4B . . 108.4 ?
N2 C5 C6 . . 109.9(4) ?
N2 C5 H5A . . 109.7 ?
C6 C5 H5A . . 109.7 ?
N2 C5 H5B . . 109.7 ?
C6 C5 H5B . . 109.7 ?
H5A C5 H5B . . 108.2 ?
N1 C6 C5 . . 107.3(4) ?
N1 C6 H6A . . 110.3 ?
C5 C6 H6A . . 110.3 ?
N1 C6 H6B . . 110.3 ?
C5 C6 H6B . . 110.3 ?
H6A C6 H6B . . 108.5 ?
N2 C7 C8 . . 109.0(4) ?
N2 C7 H7A . . 109.9 ?
C8 C7 H7A . . 109.9 ?
N2 C7 H7B . . 109.9 ?
C8 C7 H7B . . 109.9 ?
H7A C7 H7B . . 108.3 ?
N1 C8 C7 . . 109.1(4) ?
N1 C8 H8A . . 109.9 ?
C7 C8 H8A . . 109.9 ?
N1 C8 H8B . . 109.9 ?
C7 C8 H8B . . 109.9 ?
H8A C8 H8B . . 108.3 ?
O1 Cd1 O2 . . 176.60(15) ?
O1 Cd1 Cl2 . . 94.71(11) ?
O2 Cd1 Cl2 . . 85.66(11) ?
O1 Cd1 Cl2 . 3 94.00(11) ?
O2 Cd1 Cl2 . 3 85.54(11) ?
Cl2 Cd1 Cl2 . 3 171.12(3) ?
O1 Cd1 Cl1 . . 96.73(10) ?
O2 Cd1 Cl1 . . 86.56(11) ?
Cl2 Cd1 Cl1 . . 98.33(5) ?
Cl2 Cd1 Cl1 3 . 82.36(5) ?
O1 Cd1 Cl1 . 3_455 91.42(10) ?
O2 Cd1 Cl1 . 3_455 85.27(11) y
Cl2 Cd1 Cl1 . 3_455 82.90(5) ?
Cl2 Cd1 Cl1 3 3_455 95.15(5) ?
Cl1 Cd1 Cl1 . 3_455 171.62(2) ?
O1W Cd2 Cl4 . . 178.58(10) ?
O1W Cd2 Cl5 . 6_656 83.96(10) y
Cl4 Cd2 Cl5 . 6_656 97.02(5) ?
O1W Cd2 Cl3 . 6_556 84.70(10) ?
Cl4 Cd2 Cl3 . 6_556 94.31(5) ?
Cl5 Cd2 Cl3 6_656 6_556 168.67(5) ?
O1W Cd2 Cl3 . . 86.77(10) ?
Cl4 Cd2 Cl3 . . 94.27(5) ?
Cl5 Cd2 Cl3 6_656 . 88.39(5) ?
Cl3 Cd2 Cl3 6_556 . 91.08(5) ?
O1W Cd2 Cl5 . . 85.04(10) ?
Cl4 Cd2 Cl5 . . 93.92(5) ?
Cl5 Cd2 Cl5 6_656 . 90.74(5) ?
Cl3 Cd2 Cl5 6_556 . 88.18(5) ?
Cl3 Cd2 Cl5 . . 171.81(5) ?
Cd1 Cl1 Cd1 . 3 88.84(4) ?
Cd1 Cl2 Cd1 . 3_455 90.74(4) ?
Cd2 Cl3 Cd2 6_656 . 90.82(5) ?
Cd2 Cl5 Cd2 6_556 . 91.00(5) ?
C5 N2 C2 . . 112.9(4) ?
C5 N2 C7 . . 109.7(4) ?
C2 N2 C7 . . 111.5(4) ?
C5 N2 C3 . . 107.5(4) ?
C2 N2 C3 . . 107.0(4) ?
C7 N2 C3 . . 107.9(4) ?
C6 N1 C8 . . 110.7(4) ?
C6 N1 C4 . . 109.8(4) ?
C8 N1 C4 . . 109.8(5) ?
C6 N1 H1 . . 108.8 ?
C8 N1 H1 . . 108.8 ?
C4 N1 H1 . . 108.8 ?
C1 O1 Cd1 . . 125.0(3) ?
C1 O2 Cd1 3_455 . 145.3(4) ?
Cd2 O1W H1WB . . 118.0 ?
Cd2 O1W H1WA . . 106.1 ?
H1WB O1W H1WA . . 108.5 ?
H2WB O2W H2WA . . 108.5 ?
H3WA O3W H3WB . . 108.5 ?
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
C1 O2 3 1.243(6) ?
C1 O1 . 1.248(6) ?
C1 C2 . 1.529(7) ?
C2 N2 . 1.508(6) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 N2 . 1.512(6) ?
C3 C4 . 1.517(8) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 N1 . 1.497(7) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 N2 . 1.502(7) ?
C5 C6 . 1.534(7) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 N1 . 1.480(7) ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
C7 N2 . 1.509(7) ?
C7 C8 . 1.517(7) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 N1 . 1.479(7) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
Cd1 O1 . 2.247(4) y
Cd1 O2 . 2.296(4) y
Cd1 Cl2 . 2.6109(14) y
Cd1 Cl2 3 2.6507(14) y
Cd1 Cl1 . 2.6699(15) y
Cd1 Cl1 3_455 2.6805(15) y
Cd2 O1W . 2.357(4) y
Cd2 Cl4 . 2.5482(16) y
Cd2 Cl5 6_656 2.6188(15) y
Cd2 Cl3 6_556 2.6280(15) y
Cd2 Cl3 . 2.6398(15) y
Cd2 Cl5 . 2.6408(15) y
Cl1 Cd1 3 2.6805(15) ?
Cl2 Cd1 3_455 2.6507(14) ?
Cl3 Cd2 6_656 2.6281(15) ?
Cl5 Cd2 6_556 2.6188(15) ?
N1 H1 . 0.9100 ?
O2 C1 3_455 1.243(6) ?
O1W H1WB . 0.8501 ?
O1W H1WA . 0.8500 ?
O2W H2WB . 0.8500 ?
O2W H2WA . 0.8503 ?
O3W H3WA . 0.8500 ?
O3W H3WB . 0.8500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O2W H2WB Cl4 6_656 0.85 2.45 3.226(4) 152.5
O1W H1WA Cl4 6_656 0.85 2.33 3.183(4) 176.1
O1W H1WB O2W 1_455 0.85 2.06 2.839(5) 153.0
N1 H1 O2W 7_865 0.91 2.51 3.096(6) 122.6
N1 H1 O3W 7_855 0.91 1.94 2.755(6) 148.2
O3W H3WB Cl3 7_765 0.85 2.58 3.325(4) 146.8
O3W H3WA Cl5 1_665 0.85 2.33 3.170(4) 172.1
O2W H2WB Cl5 1_655 0.85 2.97 3.441(4) 116.9
O2W H2WA Cl2 1_655 0.85 2.72 3.351(4) 132.6
O2W H2WA Cl1 . 0.85 2.83 3.335(4) 120.1
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
O2 C1 C2 N2 3 . -7.6(8)
O1 C1 C2 N2 . . 174.7(5)
N2 C3 C4 N1 . . -14.9(7)
N2 C5 C6 N1 . . -15.5(6)
N2 C7 C8 N1 . . -13.6(7)
O1 Cd1 Cl1 Cd1 . 3 -64.77(11)
O2 Cd1 Cl1 Cd1 . 3 114.34(11)
Cl2 Cd1 Cl1 Cd1 . 3 -160.56(5)
Cl2 Cd1 Cl1 Cd1 3 3 28.39(4)
Cl1 Cd1 Cl1 Cd1 3_455 3 101.6(3)
O1 Cd1 Cl2 Cd1 . 3_455 119.89(10)
O2 Cd1 Cl2 Cd1 . 3_455 -56.72(11)
Cl2 Cd1 Cl2 Cd1 3 3_455 -48.8(2)
Cl1 Cd1 Cl2 Cd1 . 3_455 -142.59(5)
Cl1 Cd1 Cl2 Cd1 3_455 3_455 29.05(4)
O1W Cd2 Cl3 Cd2 . 6_656 -74.44(10)
Cl4 Cd2 Cl3 Cd2 . 6_656 106.53(5)
Cl5 Cd2 Cl3 Cd2 6_656 6_656 9.61(4)
Cl3 Cd2 Cl3 Cd2 6_556 6_656 -159.07(7)
Cl5 Cd2 Cl3 Cd2 . 6_656 -74.4(3)
O1W Cd2 Cl5 Cd2 . 6_556 -94.44(10)
Cl4 Cd2 Cl5 Cd2 . 6_556 84.59(5)
Cl5 Cd2 Cl5 Cd2 6_656 6_556 -178.32(7)
Cl3 Cd2 Cl5 Cd2 6_556 6_556 -9.60(4)
Cl3 Cd2 Cl5 Cd2 . 6_556 -94.5(3)
C6 C5 N2 C2 . . -173.6(4)
C6 C5 N2 C7 . . -48.6(6)
C6 C5 N2 C3 . . 68.6(5)
C1 C2 N2 C5 . . 64.6(6)
C1 C2 N2 C7 . . -59.5(6)
C1 C2 N2 C3 . . -177.3(5)
C8 C7 N2 C5 . . 65.6(6)
C8 C7 N2 C2 . . -168.5(5)
C8 C7 N2 C3 . . -51.3(6)
C4 C3 N2 C5 . . -50.1(6)
C4 C3 N2 C2 . . -171.7(5)
C4 C3 N2 C7 . . 68.2(6)
C5 C6 N1 C8 . . 69.5(6)
C5 C6 N1 C4 . . -51.9(6)
C7 C8 N1 C6 . . -52.8(7)
C7 C8 N1 C4 . . 68.6(6)
C3 C4 N1 C6 . . 70.3(6)
C3 C4 N1 C8 . . -51.6(6)
O2 C1 O1 Cd1 3 . 8.8(9)
C2 C1 O1 Cd1 . . -173.8(3)
O2 Cd1 O1 C1 . . -129(2)
Cl2 Cd1 O1 C1 . . 134.7(4)
Cl2 Cd1 O1 C1 3 . -47.1(5)
Cl1 Cd1 O1 C1 . . 35.7(5)
Cl1 Cd1 O1 C1 3_455 . -142.3(4)
O1 Cd1 O2 C1 . 3_455 -55(3)
Cl2 Cd1 O2 C1 . 3_455 41.6(7)
Cl2 Cd1 O2 C1 3 3_455 -137.1(7)
Cl1 Cd1 O2 C1 . 3_455 140.3(7)
Cl1 Cd1 O2 C1 3_455 3_455 -41.6(7)
