#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:43:47 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179125 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/87/4308727.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_4308727
loop_
_publ_author_name
'Chuan-De Wu'
'Wenbin Lin'
_publ_section_title
;
Self-Assembly of Homochiral Porous Solids Based on 1D Cadmium(II)
Coordination Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1178
_journal_page_last               1180
_journal_paper_doi               10.1021/ic048671b
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C78 H76 Cd Cl2 N4 O16'
_chemical_formula_weight         1508.73
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 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                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.4302(8)
_cell_length_b                   17.8170(11)
_cell_length_c                   19.3072(9)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.35
_cell_measurement_theta_min      2.40
_cell_volume                     4963.9(5)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0797
_diffrn_reflns_av_sigmaI/netI    0.1260
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17378
_diffrn_reflns_theta_full        23.35
_diffrn_reflns_theta_max         23.35
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6469
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.009
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Bloc
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(10)
_refine_ls_extinction_coef       0.000(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   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         6813
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_gt           0.1226
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1788P)²+9.3074P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2959
_refine_ls_wR_factor_ref         0.3646
_reflns_number_gt                3291
_reflns_number_total             6813
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048671bsi20050124_122126_2.cif
_cod_data_source_block           Compound2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_database_code               4308727
#BEGIN Tags that were not found in dictionaries:
_refine_ls_r_factor_ref          0.2225
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.5000 0.0000 0.43085(6) 0.1508(13) Uani 1 2 d S . .
O1 O 0.1865(7) 0.0951(7) 0.8577(5) 0.091(3) Uani 1 1 d . . .
O2 O 0.2452(9) 0.1787(7) 1.0190(5) 0.104(4) Uani 1 1 d . . .
N1 N 0.4150(14) 0.0668(13) 0.5174(6) 0.142(6) Uani 1 1 d . . .
N2 N 0.4125(14) 0.0625(8) 1.3448(5) 0.110(5) Uani 1 1 d . . .
C1 C 0.1600(9) 0.3272(8) 0.8389(6) 0.069(3) Uani 1 1 d . . .
C2 C 0.1228(9) 0.2886(9) 0.9001(5) 0.075(4) Uani 1 1 d . . .
C3 C 0.0776(9) 0.3368(10) 0.9527(6) 0.082(4) Uani 1 1 d . . .
H3A H 0.0531 0.3134 0.9930 0.098 Uiso 1 1 calc R . .
C4 C 0.0693(9) 0.4105(9) 0.9469(6) 0.079(4) Uani 1 1 d . . .
H4A H 0.0359 0.4382 0.9807 0.094 Uiso 1 1 calc R . .
C5 C 0.1113(11) 0.4487(7) 0.8891(7) 0.088(4) Uani 1 1 d . . .
H5A H 0.1118 0.5019 0.8865 0.106 Uiso 1 1 calc R . .
C6 C 0.1509(11) 0.4055(10) 0.8373(6) 0.093(5) Uani 1 1 d . . .
H6A H 0.1736 0.4310 0.7976 0.111 Uiso 1 1 calc R . .
C7 C 0.4591(12) 0.0933(11) 1.2888(7) 0.116(7) Uani 1 1 d . . .
H7A H 0.5249 0.0956 1.2895 0.140 Uiso 1 1 calc R . .
C8 C 0.3233(17) 0.0621(14) 1.3457(8) 0.149(9) Uani 1 1 d . . .
H8A H 0.2932 0.0492 1.3878 0.179 Uiso 1 1 calc R . .
C9 C 0.4118(16) 0.1206(10) 1.2322(7) 0.102(5) Uani 1 1 d . . .
H9A H 0.4451 0.1444 1.1959 0.122 Uiso 1 1 calc R . .
C10 C 0.2668(16) 0.0798(13) 1.2872(9) 0.145(8) Uani 1 1 d . . .
H10A H 0.2019 0.0710 1.2856 0.174 Uiso 1 1 calc R . .
C11 C 0.3216(17) 0.1141(10) 1.2278(8) 0.107(6) Uani 1 1 d . . .
C12 C 0.2635(14) 0.1373(11) 1.1651(8) 0.106(5) Uani 1 1 d . . .
H12A H 0.2894 0.1745 1.1356 0.127 Uiso 1 1 calc R . .
C13 C 0.1848(14) 0.1123(9) 1.1483(9) 0.103(5) Uani 1 1 d . . .
H13A H 0.1585 0.0802 1.1823 0.124 Uiso 1 1 calc R . .
C14 C 0.2094(11) 0.2091(9) 0.7921(5) 0.081(4) Uani 1 1 d . . .
C15 C 0.2005(10) 0.2873(12) 0.7881(6) 0.097(5) Uani 1 1 d . . .
H15A H 0.2236 0.3127 0.7485 0.116 Uiso 1 1 calc R . .
C16 C 0.1717(10) 0.1729(8) 0.8517(6) 0.071(4) Uani 1 1 d . . .
C17 C 0.1291(9) 0.2079(7) 0.9060(5) 0.055(3) Uani 1 1 d . . .
C18 C 0.2614(12) 0.1610(10) 0.7380(6) 0.105(5) Uani 1 1 d . . .
H18A H 0.2773 0.1109 0.7500 0.126 Uiso 1 1 calc R . .
C19 C 0.285(2) 0.1858(13) 0.6762(10) 0.179(11) Uani 1 1 d . . .
H19A H 0.2701 0.2368 0.6668 0.215 Uiso 1 1 calc R . .
C20 C 0.3290(18) 0.1458(15) 0.6221(9) 0.152(9) Uani 1 1 d . . .
C21 C 0.3905(16) 0.0329(14) 0.5733(9) 0.160(9) Uani 1 1 d . . .
H21A H 0.4023 -0.0195 0.5763 0.192 Uiso 1 1 calc R . .
C22 C 0.3504(16) 0.0651(17) 0.6262(10) 0.149(8) Uani 1 1 d . . .
H22A H 0.3354 0.0370 0.6665 0.179 Uiso 1 1 calc R . .
C23 C 0.393(2) 0.138(2) 0.5140(12) 0.186(12) Uani 1 1 d . . .
H23A H 0.4056 0.1655 0.4727 0.223 Uiso 1 1 calc R . .
C24 C 0.355(2) 0.1722(18) 0.5645(12) 0.239(17) Uani 1 1 d . . .
H24A H 0.3446 0.2244 0.5582 0.287 Uiso 1 1 calc R . .
C25 C 0.0948(10) 0.1721(8) 0.9694(7) 0.077(4) Uani 1 1 d . . .
C26 C 0.1545(11) 0.1565(7) 1.0232(6) 0.069(4) Uani 1 1 d . . .
C27 C 0.0024(12) 0.1509(8) 0.9733(6) 0.085(4) Uani 1 1 d . . .
C28 C -0.0289(12) 0.1145(9) 1.0364(11) 0.106(6) Uani 1 1 d . . .
C29 C 0.0329(12) 0.1005(9) 1.0908(7) 0.088(5) Uani 1 1 d . . .
H29A H 0.0119 0.0756 1.1314 0.105 Uiso 1 1 calc R . .
C30 C 0.1236(11) 0.1227(8) 1.0856(5) 0.075(4) Uani 1 1 d . . .
C31 C -0.1311(16) 0.0934(12) 1.0403(14) 0.135(8) Uani 1 1 d . . .
H31A H -0.1558 0.0707 1.0808 0.162 Uiso 1 1 calc R . .
C32 C -0.0655(11) 0.1679(9) 0.9220(10) 0.103(5) Uani 1 1 d . . .
H32A H -0.0469 0.1944 0.8816 0.124 Uiso 1 1 calc R . .
C33 C -0.1885(18) 0.1081(17) 0.982(2) 0.202(15) Uani 1 1 d . . .
H33A H -0.2504 0.0898 0.9821 0.243 Uiso 1 1 calc R . .
C34 C -0.1570(14) 0.1472(12) 0.9287(14) 0.134(7) Uani 1 1 d . . .
H34A H -0.1994 0.1614 0.8934 0.160 Uiso 1 1 calc R . .
C35 C 0.3091(14) 0.1294(19) 0.9952(9) 0.174(12) Uani 1 1 d . . .
H35A H 0.3702 0.1534 0.9944 0.262 Uiso 1 1 calc R . .
H35B H 0.2924 0.1135 0.9482 0.262 Uiso 1 1 calc R . .
H35C H 0.3110 0.0854 1.0257 0.262 Uiso 1 1 calc R . .
C36 C 0.1171(16) 0.0468(14) 0.8400(16) 0.175(10) Uani 1 1 d . . .
H36A H 0.1382 -0.0050 0.8466 0.262 Uiso 1 1 calc R . .
H36B H 0.1003 0.0545 0.7913 0.262 Uiso 1 1 calc R . .
H36C H 0.0629 0.0561 0.8694 0.262 Uiso 1 1 calc R . .
Cl1 Cl 0.3329(11) -0.1347(8) 0.4260(8) 0.319(6) Uiso 1 1 d D . .
O3 O 0.4098(14) -0.0939(14) 0.4317(16) 0.281(11) Uiso 1 1 d D . .
O4 O 0.2582(18) -0.1103(19) 0.4631(17) 0.38(2) Uiso 1 1 d D . .
O5 O 0.350(3) -0.2098(12) 0.443(2) 0.49(3) Uiso 1 1 d D . .
O6 O 0.302(3) -0.137(3) 0.3556(12) 0.50(3) Uiso 1 1 d D . .
O101 O 0.3587(14) -0.0271(11) 0.8357(11) 0.106(6) Uiso 0.50 1 d P . .
O10 O 0.512(3) -0.245(2) 0.8033(19) 0.241(16) Uiso 0.50 1 d PD . .
C41 C 0.5420(14) -0.2001(14) 0.8529(11) 0.056(6) Uiso 0.50 1 d PD . .
H41A H 0.5424 -0.2309 0.8956 0.067 Uiso 0.50 1 calc PR . .
H41B H 0.6078 -0.1900 0.8418 0.067 Uiso 0.50 1 calc PR . .
C42 C 0.509(4) -0.139(2) 0.8699(19) 0.154(14) Uiso 0.50 1 d PD . .
H42A H 0.5418 -0.1198 0.9105 0.232 Uiso 0.50 1 calc PR . .
H42B H 0.4431 -0.1455 0.8811 0.232 Uiso 0.50 1 calc PR . .
H42C H 0.5152 -0.1035 0.8315 0.232 Uiso 0.50 1 calc PR . .
O11 O 0.180(3) -0.245(2) 0.631(2) 0.198(13) Uiso 0.50 1 d PD . .
C39 C 0.027(2) -0.181(2) 0.7222(16) 0.111(10) Uiso 0.50 1 d P . .
H39A H -0.0390 -0.1808 0.7099 0.166 Uiso 0.50 1 calc PR . .
H39B H 0.0470 -0.1304 0.7338 0.166 Uiso 0.50 1 calc PR . .
H39C H 0.0364 -0.2143 0.7623 0.166 Uiso 0.50 1 calc PR . .
C40 C 0.098(7) -0.218(11) 0.645(10) 0.49(10) Uiso 0.50 1 d PD . .
H40A H 0.0567 -0.2573 0.6257 0.589 Uiso 0.50 1 calc PR . .
H40B H 0.0935 -0.1759 0.6117 0.589 Uiso 0.50 1 calc PR . .
O12 O -0.107(2) 0.0821(19) 1.2613(18) 0.168(11) Uiso 0.50 1 d P . .
C43 C -0.076(5) -0.008(5) 1.368(3) 0.23(2) Uiso 0.50 1 d P . .
C44 C -0.0537(17) 0.0671(15) 1.3075(12) 0.067(7) Uiso 0.50 1 d P . .
H44A H -0.0454 0.1135 1.3350 0.081 Uiso 0.50 1 calc PR . .
H44B H 0.0068 0.0562 1.2856 0.081 Uiso 0.50 1 calc PR . .
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'
Cd Cd -0.8075 1.2024 '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
_geom_angle_publ_flag
O3 Cd1 O3 179.1(16) 2_655 . ?
O3 Cd1 N2 87.8(9) 2_655 1_554 ?
O3 Cd1 N2 92.8(9) . 1_554 ?
O3 Cd1 N2 92.8(9) 2_655 2_654 ?
O3 Cd1 N2 87.8(9) . 2_654 ?
N2 Cd1 N2 90.7(6) 1_554 2_654 ?
O3 Cd1 N1 85.2(9) 2_655 . ?
O3 Cd1 N1 94.1(9) . . ?
N2 Cd1 N1 89.0(4) 1_554 . ?
N2 Cd1 N1 178.1(7) 2_654 . ?
O3 Cd1 N1 94.1(9) 2_655 2_655 ?
O3 Cd1 N1 85.2(9) . 2_655 ?
N2 Cd1 N1 178.1(7) 1_554 2_655 ?
N2 Cd1 N1 89.0(4) 2_654 2_655 ?
N1 Cd1 N1 91.3(7) . 2_655 ?
C36 O1 C16 119.3(14) . . ?
C35 O2 C26 119.0(16) . . ?
C21 N1 C23 116(2) . . ?
C21 N1 Cd1 119.6(17) . . ?
C23 N1 Cd1 124.8(15) . . ?
C8 N2 C7 119.8(13) . . ?
C8 N2 Cd1 121.4(13) . 1_556 ?
C7 N2 Cd1 118.4(13) . 1_556 ?
C15 C1 C6 123.5(13) . . ?
C15 C1 C2 119.8(13) . . ?
C6 C1 C2 116.7(12) . . ?
C17 C2 C1 120.4(11) . . ?
C17 C2 C3 123.4(11) . . ?
C1 C2 C3 116.2(13) . . ?
C4 C3 C2 123.8(12) . . ?
C3 C4 C5 119.7(12) . . ?
C6 C5 C4 118.1(13) . . ?
C5 C6 C1 125.2(12) . . ?
C9 C7 N2 121.2(17) . . ?
N2 C8 C10 124.0(16) . . ?
C11 C9 C7 120.9(18) . . ?
C8 C10 C11 113(2) . . ?
C9 C11 C10 120.2(18) . . ?
C9 C11 C12 125.0(15) . . ?
C10 C11 C12 114.9(19) . . ?
C13 C12 C11 126.9(17) . . ?
C12 C13 C30 133.5(15) . . ?
C15 C14 C16 117.3(11) . . ?
C15 C14 C18 124.0(12) . . ?
C16 C14 C18 118.6(13) . . ?
C1 C15 C14 121.7(12) . . ?
C17 C16 O1 117.1(11) . . ?
C17 C16 C14 125.7(12) . . ?
O1 C16 C14 117.0(11) . . ?
C16 C17 C2 115.0(10) . . ?
C16 C17 C25 126.5(12) . . ?
C2 C17 C25 118.5(11) . . ?
C19 C18 C14 123.3(17) . . ?
C18 C19 C20 128(2) . . ?
C24 C20 C19 126(2) . . ?
C24 C20 C22 110.4(19) . . ?
C19 C20 C22 123.1(19) . . ?
N1 C21 C22 125(2) . . ?
C21 C22 C20 118.7(19) . . ?
C24 C23 N1 122(2) . . ?
C20 C24 C23 129(3) . . ?
C26 C25 C27 120.4(13) . . ?
C26 C25 C17 120.4(13) . . ?
C27 C25 C17 119.2(12) . . ?
O2 C26 C25 119.7(11) . . ?
O2 C26 C30 118.2(12) . . ?
C25 C26 C30 121.9(14) . . ?
C25 C27 C32 124.4(13) . . ?
C25 C27 C28 117.7(13) . . ?
C32 C27 C28 117.7(16) . . ?
C29 C28 C27 120.8(14) . . ?
C29 C28 C31 122.4(19) . . ?
C27 C28 C31 116.9(19) . . ?
C30 C29 C28 120.0(13) . . ?
C29 C30 C26 119.0(12) . . ?
C29 C30 C13 117.6(12) . . ?
C26 C30 C13 123.3(14) . . ?
C33 C31 C28 119(2) . . ?
C34 C32 C27 122.4(17) . . ?
C34 C33 C31 121(2) . . ?
C33 C34 C32 123(2) . . ?
O3 Cl1 O4 116.1(16) . . ?
O3 Cl1 O5 110.6(15) . . ?
O4 Cl1 O5 108.8(16) . . ?
O3 Cl1 O6 110.7(14) . . ?
O4 Cl1 O6 105.2(15) . . ?
O5 Cl1 O6 104.7(16) . . ?
Cl1 O3 Cd1 160.5(18) . . ?
C42 C41 O10 127(3) . . ?
O11 C40 C39 140(10) . . ?
O12 C44 C43 122(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O3 2.12(2) 2_655 ?
Cd1 O3 2.12(2) . ?
Cd1 N2 2.365(13) 1_554 ?
Cd1 N2 2.365(13) 2_654 ?
Cd1 N1 2.391(19) . ?
Cd1 N1 2.391(19) 2_655 ?
O1 C36 1.36(2) . ?
O1 C16 1.407(15) . ?
O2 C35 1.35(3) . ?
O2 C26 1.370(17) . ?
N1 C21 1.29(2) . ?
N1 C23 1.32(3) . ?
N2 C8 1.29(2) . ?
N2 C7 1.39(2) . ?
N2 Cd1 2.365(13) 1_556 ?
C1 C15 1.345(19) . ?
C1 C6 1.402(19) . ?
C1 C2 1.469(17) . ?
C2 C17 1.445(17) . ?
C2 C3 1.482(19) . ?
C3 C4 1.324(19) . ?
C4 C5 1.441(19) . ?
C5 C6 1.384(19) . ?
C7 C9 1.38(2) . ?
C8 C10 1.43(3) . ?
C9 C11 1.31(2) . ?
C10 C11 1.52(3) . ?
C11 C12 1.53(3) . ?
C12 C13 1.26(2) . ?
C13 C30 1.51(2) . ?
C14 C15 1.40(2) . ?
C14 C16 1.428(18) . ?
C14 C18 1.545(19) . ?
C16 C17 1.365(16) . ?
C17 C25 1.467(17) . ?
C18 C19 1.32(2) . ?
C19 C20 1.42(3) . ?
C20 C24 1.26(3) . ?
C20 C22 1.47(3) . ?
C21 C22 1.31(3) . ?
C23 C24 1.27(3) . ?
C25 C26 1.377(18) . ?
C25 C27 1.39(2) . ?
C26 C30 1.418(16) . ?
C27 C32 1.43(2) . ?
C27 C28 1.45(2) . ?
C28 C29 1.40(2) . ?
C28 C31 1.52(3) . ?
C29 C30 1.372(19) . ?
C31 C33 1.41(4) . ?
C32 C34 1.38(2) . ?
C33 C34 1.33(3) . ?
Cl1 O3 1.331(15) . ?
Cl1 O4 1.366(16) . ?
Cl1 O5 1.402(17) . ?
Cl1 O6 1.430(17) . ?
O10 C41 1.324(18) . ?
C41 C42 1.23(3) . ?
O11 C40 1.30(2) . ?
C39 C40 1.93(13) . ?
O12 C44 1.21(4) . ?
C43 C44 1.80(8) . ?
