#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/05/2220516.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_2220516
loop_
_publ_author_name
'Zhang, Weiguang'
'Jiang, Zhengjing'
'Lu, Lude'
_publ_section_title
;
 Tris(2,2'-bipyridine-κ²N,N')cadmium(II)
 bis(perchlorate) hemihydrate
;
_journal_coeditor_code           HG2440
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m7
_journal_paper_doi               10.1107/S1600536808036593
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cd (C10 H8 N2)3] (Cl O4)2, 0.5H2 O'
_chemical_formula_moiety         'C30 H24 Cd N6 2+, 2(Cl O4 -), 0.5(H2 O)'
_chemical_formula_sum            'C30 H25 Cd Cl2 N6 O8.5'
_chemical_formula_weight         788.87
_chemical_name_systematic
;
Tris(2,2'-bipyridine-κ²N,N')cadmium(II) bis(perchlorate)
hemihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.6310(10)
_cell_angle_beta                 92.6520(10)
_cell_angle_gamma                100.5200(10)
_cell_formula_units_Z            2
_cell_length_a                   8.1704(3)
_cell_length_b                   11.0282(5)
_cell_length_c                   18.3875(7)
_cell_measurement_reflns_used    5350
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.24
_cell_measurement_theta_min      2.30
_cell_volume                     1568.68(11)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and 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  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19563
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            'light red'
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             794
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.543
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         6067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0342
_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)+(0.0692P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                5114
_reflns_number_total             6067
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hg2440.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C30 H25 Cd1 Cl2 N6 O8.5'
_cod_database_code               2220516
_cod_database_fobs_code          2220516
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_disorder_assembly
_atom_site_disorder_group
Cd Cd1 0.49907(3) 0.73554(2) 0.243298(12) 0.03097(10) Uani d . 1 . .
N N1 0.6598(3) 0.6830(2) 0.33902(14) 0.0294(6) Uani d . 1 . .
N N2 0.6508(3) 0.5860(2) 0.18631(14) 0.0301(6) Uani d . 1 . .
N N3 0.3534(3) 0.7832(3) 0.14562(14) 0.0322(6) Uani d . 1 . .
N N4 0.6676(3) 0.8972(3) 0.20701(14) 0.0317(6) Uani d . 1 . .
N N5 0.2893(3) 0.5889(3) 0.28060(15) 0.0343(6) Uani d . 1 . .
N N6 0.3367(3) 0.8481(3) 0.32562(14) 0.0336(6) Uani d . 1 . .
C C1 0.7042(3) 0.5700(3) 0.31281(16) 0.0275(6) Uani d . 1 . .
C C2 0.7179(4) 0.4891(3) 0.35877(18) 0.0348(7) Uani d . 1 . .
H H2 0.7476 0.4086 0.3390 0.042 Uiso calc R 1 . .
C C3 0.6876(4) 0.5275(3) 0.43375(19) 0.0402(8) Uani d . 1 . .
H H3 0.6949 0.4733 0.4661 0.048 Uiso calc R 1 . .
C C4 0.6469(4) 0.6444(4) 0.46057(19) 0.0399(8) Uani d . 1 . .
H H4 0.6284 0.6735 0.5122 0.048 Uiso calc R 1 . .
C C5 0.6330(4) 0.7198(3) 0.41210(17) 0.0336(7) Uani d . 1 . .
H H5 0.6034 0.8006 0.4310 0.040 Uiso calc R 1 . .
C C6 0.7320(4) 0.5340(3) 0.23180(17) 0.0280(6) Uani d . 1 . .
C C7 0.8391(4) 0.4527(3) 0.20353(19) 0.0373(8) Uani d . 1 . .
H H7 0.8951 0.4154 0.2360 0.045 Uiso calc R 1 . .
C C8 0.8633(4) 0.4266(3) 0.1278(2) 0.0411(8) Uani d . 1 . .
H H8 0.9369 0.3718 0.1077 0.049 Uiso calc R 1 . .
C C9 0.7789(4) 0.4813(3) 0.08131(19) 0.0398(8) Uani d . 1 . .
H H9 0.7934 0.4651 0.0290 0.048 Uiso calc R 1 . .
C C10 0.6737(4) 0.5596(3) 0.11315(18) 0.0352(7) Uani d . 1 . .
H H10 0.6146 0.5965 0.0815 0.042 Uiso calc R 1 . .
C C11 0.4207(4) 0.8910(3) 0.12777(17) 0.0312(7) Uani d . 1 . .
C C12 0.3271(5) 0.9441(4) 0.0842(2) 0.0444(9) Uani d . 1 . .
H H12 0.3754 1.0210 0.0723 0.053 Uiso calc R 1 . .
C C13 0.1647(5) 0.8857(4) 0.0582(2) 0.0491(9) Uani d . 1 . .
H H13 0.0998 0.9217 0.0282 0.059 Uiso calc R 1 . .
C C14 0.0970(4) 0.7748(4) 0.07580(19) 0.0447(9) Uani d . 1 . .
H H14 -0.0149 0.7320 0.0580 0.054 Uiso calc R 1 . .
C C15 0.1953(4) 0.7269(3) 0.12003(19) 0.0414(8) Uani d . 1 . .
H H15 0.1485 0.6505 0.1329 0.050 Uiso calc R 1 . .
C C16 0.5991(4) 0.9476(3) 0.15684(17) 0.0330(7) Uani d . 1 . .
C C17 0.6922(5) 1.0456(4) 0.1331(2) 0.0464(9) Uani d . 1 . .
H H17 0.6415 1.0839 0.0996 0.056 Uiso calc R 1 . .
C C18 0.8591(5) 1.0872(4) 0.1585(2) 0.0555(11) Uani d . 1 . .
H H18 0.9249 1.1541 0.1423 0.067 Uiso calc R 1 . .
C C19 0.9301(4) 1.0308(4) 0.2077(2) 0.0468(9) Uani d . 1 . .
H H19 1.0460 1.0556 0.2244 0.056 Uiso calc R 1 . .
C C20 0.8297(4) 0.9392(3) 0.23142(19) 0.0409(8) Uani d . 1 . .
H H20 0.8769 0.9030 0.2671 0.049 Uiso calc R 1 . .
C C21 0.2114(4) 0.6420(3) 0.34008(17) 0.0365(8) Uani d . 1 . .
C C22 0.1362(4) 0.5700(4) 0.3857(2) 0.0515(11) Uani d . 1 . .
H H22 0.0852 0.6096 0.4283 0.062 Uiso calc R 1 . .
C C23 0.1353(5) 0.4418(5) 0.3693(2) 0.0656(14) Uani d . 1 . .
H H23 0.0832 0.3916 0.4001 0.079 Uiso calc R 1 . .
C C24 0.2102(5) 0.3873(4) 0.3083(3) 0.0612(13) Uani d . 1 . .
H H24 0.2092 0.2981 0.2950 0.073 Uiso calc R 1 . .
C C25 0.2881(4) 0.4648(3) 0.2658(2) 0.0450(9) Uani d . 1 . .
H H25 0.3432 0.4270 0.2241 0.054 Uiso calc R 1 . .
C C26 0.2157(4) 0.7800(3) 0.35443(17) 0.0357(8) Uani d . 1 . .
C C27 0.0983(4) 0.8389(5) 0.3950(2) 0.0543(11) Uani d . 1 . .
H H27 0.0124 0.7901 0.4149 0.065 Uiso calc R 1 . .
C C28 0.1078(5) 0.9681(5) 0.4058(2) 0.0625(13) Uani d . 1 . .
H H28 0.0298 1.0098 0.4339 0.075 Uiso calc R 1 . .
C C29 0.2321(6) 1.0361(4) 0.3754(2) 0.0587(12) Uani d . 1 . .
H H29 0.2398 1.1251 0.3814 0.070 Uiso calc R 1 . .
C C30 0.3449(5) 0.9735(4) 0.3362(2) 0.0434(9) Uani d . 1 . .
H H30 0.4317 1.0209 0.3159 0.052 Uiso calc R 1 . .
Cl Cl1 0.30915(10) 0.28250(8) 0.06302(4) 0.03444(19) Uani d . 1 . .
O O1 0.2886(4) 0.4107(3) 0.07130(16) 0.0558(7) Uani d . 1 . .
O O2 0.4439(3) 0.2792(3) 0.11403(16) 0.0599(8) Uani d . 1 . .
O O3 0.3387(6) 0.2297(4) -0.01150(18) 0.1051(14) Uani d . 1 . .
O O4 0.1617(4) 0.2129(3) 0.0806(2) 0.0909(13) Uani d . 1 . .
Cl Cl2 0.75289(11) 0.16580(8) 0.41261(5) 0.0389(2) Uani d . 1 . .
O O5 0.7279(3) 0.0316(2) 0.40528(15) 0.0488(6) Uani d . 1 . .
O O6 0.6449(3) 0.2223(3) 0.46332(17) 0.0605(8) Uani d . 1 . .
O O7 0.9241(3) 0.2243(3) 0.44150(15) 0.0558(7) Uani d . 1 . .
O O8 0.7206(4) 0.1863(2) 0.34000(15) 0.0639(8) Uani d . 1 . .
O O9 0.4144(9) 0.1855(6) 0.2510(3) 0.0752(19) Uani d P 0.50 . .
H H9A 0.4323 0.2135 0.2125 0.090 Uiso d PR 0.50 . .
H H9B 0.5080 0.1881 0.2741 0.090 Uiso d PR 0.50 . .
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
N4 Cd1 N2 . . 92.41(9) yes
N4 Cd1 N6 . . 101.98(10) yes
N2 Cd1 N6 . . 162.88(10) yes
N4 Cd1 N3 . . 71.23(9) yes
N2 Cd1 N3 . . 106.18(9) yes
N6 Cd1 N3 . . 87.41(9) yes
N4 Cd1 N5 . . 170.37(9) yes
N2 Cd1 N5 . . 96.17(10) yes
N6 Cd1 N5 . . 70.34(10) yes
N3 Cd1 N5 . . 102.03(9) yes
N4 Cd1 N1 . . 107.32(9) yes
N2 Cd1 N1 . . 70.96(9) yes
N6 Cd1 N1 . . 95.64(9) yes
N3 Cd1 N1 . . 176.86(8) yes
N5 Cd1 N1 . . 79.74(9) yes
C1 N1 C5 . . 118.7(3) ?
C1 N1 Cd1 . . 111.40(18) ?
C5 N1 Cd1 . . 121.4(2) ?
C10 N2 C6 . . 119.4(3) ?
C10 N2 Cd1 . . 123.3(2) ?
C6 N2 Cd1 . . 116.9(2) ?
C15 N3 C11 . . 119.1(3) ?
C15 N3 Cd1 . . 123.0(2) ?
C11 N3 Cd1 . . 116.1(2) ?
C20 N4 C16 . . 119.1(3) ?
C20 N4 Cd1 . . 123.3(2) ?
C16 N4 Cd1 . . 117.5(2) ?
C25 N5 C21 . . 118.0(3) ?
C25 N5 Cd1 . . 122.9(2) ?
C21 N5 Cd1 . . 114.7(2) ?
C30 N6 C26 . . 119.6(3) ?
C30 N6 Cd1 . . 122.2(2) ?
C26 N6 Cd1 . . 117.6(2) ?
N1 C1 C2 . . 121.6(3) ?
N1 C1 C6 . . 116.5(3) ?
C2 C1 C6 . . 121.8(3) ?
C3 C2 C1 . . 119.0(3) ?
C3 C2 H2 . . 120.5 ?
C1 C2 H2 . . 120.5 ?
C4 C3 C2 . . 119.0(3) ?
C4 C3 H3 . . 120.5 ?
C2 C3 H3 . . 120.5 ?
C3 C4 C5 . . 119.4(3) ?
C3 C4 H4 . . 120.3 ?
C5 C4 H4 . . 120.3 ?
N1 C5 C4 . . 122.2(3) ?
N1 C5 H5 . . 118.9 ?
C4 C5 H5 . . 118.9 ?
N2 C6 C7 . . 120.9(3) ?
N2 C6 C1 . . 116.6(3) ?
C7 C6 C1 . . 122.5(3) ?
C8 C7 C6 . . 119.4(3) ?
C8 C7 H7 . . 120.3 ?
C6 C7 H7 . . 120.3 ?
C7 C8 C9 . . 119.2(3) ?
C7 C8 H8 . . 120.4 ?
C9 C8 H8 . . 120.4 ?
C10 C9 C8 . . 118.1(3) ?
C10 C9 H9 . . 120.9 ?
C8 C9 H9 . . 120.9 ?
N2 C10 C9 . . 123.0(3) ?
N2 C10 H10 . . 118.5 ?
C9 C10 H10 . . 118.5 ?
N3 C11 C12 . . 120.6(3) ?
N3 C11 C16 . . 116.4(3) ?
C12 C11 C16 . . 123.0(3) ?
C13 C12 C11 . . 120.0(3) ?
C13 C12 H12 . . 120.0 ?
C11 C12 H12 . . 120.0 ?
C12 C13 C14 . . 119.3(3) ?
C12 C13 H13 . . 120.4 ?
C14 C13 H13 . . 120.4 ?
C13 C14 C15 . . 118.3(3) ?
C13 C14 H14 . . 120.8 ?
C15 C14 H14 . . 120.8 ?
N3 C15 C14 . . 122.8(3) ?
N3 C15 H15 . . 118.6 ?
C14 C15 H15 . . 118.6 ?
N4 C16 C17 . . 120.7(3) ?
N4 C16 C11 . . 116.7(3) ?
C17 C16 C11 . . 122.6(3) ?
C18 C17 C16 . . 119.4(4) ?
C18 C17 H17 . . 120.3 ?
C16 C17 H17 . . 120.3 ?
C17 C18 C19 . . 119.4(4) ?
C17 C18 H18 . . 120.3 ?
C19 C18 H18 . . 120.3 ?
C20 C19 C18 . . 118.1(3) ?
C20 C19 H19 . . 120.9 ?
C18 C19 H19 . . 120.9 ?
N4 C20 C19 . . 123.1(3) ?
N4 C20 H20 . . 118.4 ?
C19 C20 H20 . . 118.4 ?
N5 C21 C22 . . 121.2(4) ?
N5 C21 C26 . . 116.2(3) ?
C22 C21 C26 . . 122.5(3) ?
C23 C22 C21 . . 120.0(4) ?
C23 C22 H22 . . 120.0 ?
C21 C22 H22 . . 120.0 ?
C24 C23 C22 . . 118.9(4) ?
C24 C23 H23 . . 120.5 ?
C22 C23 H23 . . 120.5 ?
C23 C24 C25 . . 118.6(4) ?
C23 C24 H24 . . 120.7 ?
C25 C24 H24 . . 120.7 ?
N5 C25 C24 . . 123.2(4) ?
N5 C25 H25 . . 118.4 ?
C24 C25 H25 . . 118.4 ?
N6 C26 C27 . . 120.6(4) ?
N6 C26 C21 . . 117.1(3) ?
C27 C26 C21 . . 122.2(3) ?
C28 C27 C26 . . 119.5(4) ?
C28 C27 H27 . . 120.2 ?
C26 C27 H27 . . 120.2 ?
C27 C28 C29 . . 119.0(4) ?
C27 C28 H28 . . 120.5 ?
C29 C28 H28 . . 120.5 ?
C30 C29 C28 . . 119.1(4) ?
C30 C29 H29 . . 120.4 ?
C28 C29 H29 . . 120.4 ?
N6 C30 C29 . . 122.2(4) ?
N6 C30 H30 . . 118.9 ?
C29 C30 H30 . . 118.9 ?
O3 Cl1 O4 . . 110.3(3) ?
O3 Cl1 O2 . . 110.4(2) ?
O4 Cl1 O2 . . 108.31(19) ?
O3 Cl1 O1 . . 109.2(2) ?
O4 Cl1 O1 . . 108.11(19) ?
O2 Cl1 O1 . . 110.55(16) ?
O6 Cl2 O5 . . 110.51(17) ?
O6 Cl2 O8 . . 109.87(19) ?
O5 Cl2 O8 . . 109.15(16) ?
O6 Cl2 O7 . . 108.97(17) ?
O5 Cl2 O7 . . 109.12(16) ?
O8 Cl2 O7 . . 109.20(17) ?
H9A O9 H9B . . 108.6 ?
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
Cd1 N4 . 2.304(3) yes
Cd1 N2 . 2.312(3) yes
Cd1 N6 . 2.330(3) yes
Cd1 N3 . 2.329(3) yes
Cd1 N5 . 2.383(3) yes
Cd1 N1 . 2.395(2) yes
N1 C1 . 1.340(4) ?
N1 C5 . 1.343(4) ?
N2 C10 . 1.332(4) ?
N2 C6 . 1.341(4) ?
N3 C15 . 1.334(4) ?
N3 C11 . 1.341(4) ?
N4 C20 . 1.337(4) ?
N4 C16 . 1.341(4) ?
N5 C25 . 1.325(4) ?
N5 C21 . 1.349(4) ?
N6 C30 . 1.336(4) ?
N6 C26 . 1.342(4) ?
C1 C2 . 1.390(4) ?
C1 C6 . 1.481(4) ?
C2 C3 . 1.384(5) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.367(5) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.378(5) ?
C4 H4 . 0.9500 ?
C5 H5 . 0.9500 ?
C6 C7 . 1.391(4) ?
C7 C8 . 1.380(5) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.389(5) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.374(5) ?
C9 H9 . 0.9500 ?
C10 H10 . 0.9500 ?
C11 C12 . 1.384(4) ?
C11 C16 . 1.492(4) ?
C12 C13 . 1.370(5) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.370(5) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.377(5) ?
C14 H14 . 0.9500 ?
C15 H15 . 0.9500 ?
C16 C17 . 1.380(5) ?
C17 C18 . 1.375(5) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.382(6) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.356(5) ?
C19 H19 . 0.9500 ?
C20 H20 . 0.9500 ?
C21 C22 . 1.384(5) ?
C21 C26 . 1.471(5) ?
C22 C23 . 1.368(6) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.362(7) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.389(5) ?
C24 H24 . 0.9500 ?
C25 H25 . 0.9500 ?
C26 C27 . 1.395(5) ?
C27 C28 . 1.375(6) ?
C27 H27 . 0.9500 ?
C28 C29 . 1.376(6) ?
C28 H28 . 0.9500 ?
C29 C30 . 1.374(5) ?
C29 H29 . 0.9500 ?
C30 H30 . 0.9500 ?
Cl1 O3 . 1.398(3) ?
Cl1 O4 . 1.404(3) ?
Cl1 O2 . 1.425(2) ?
Cl1 O1 . 1.425(3) ?
Cl2 O6 . 1.422(3) ?
Cl2 O5 . 1.427(3) ?
Cl2 O8 . 1.430(3) ?
Cl2 O7 . 1.444(3) ?
O9 H9A . 0.8500 ?
O9 H9B . 0.8500 ?
