#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:09:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179469 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/66/4336640.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_4336640
loop_
_publ_author_name
'Abhijeet K. Chaudhari'
'Sanjog S. Nagarkar'
'Biplab Joarder'
'Soumya Mukherjee'
'Sujit K. Ghosh'
_publ_section_title
;
 Structural Dynamism and Controlled Chemical Blocking/Unblocking of Active
 Coordination Space of a Soft Porous Crystal
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12784
_journal_page_last               12789
_journal_paper_doi               10.1021/ic402058f
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C70 H70 Cd3 O24'
_chemical_formula_weight         1632.46
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_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                 94.6250(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.4481(10)
_cell_length_b                   11.4391(7)
_cell_length_c                   19.1156(13)
_cell_measurement_temperature    200(2)
_cell_volume                     3367.0(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29798
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_T_max  0.9229
_exptl_absorpt_correction_T_min  0.8704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'multi-scan absorption correction'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_description       Block
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.139
_refine_diff_density_min         -1.083
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         7318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0386
_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)+(0.0566P)²+6.7281P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                6576
_reflns_number_total             7318
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic402058f_si_004.cif
_cod_data_source_block           Compound1_THF
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               4336640
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'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
C1 C 0.38031(19) 0.3251(3) 0.13364(15) 0.0276(6) Uani 1 1 d .
C2 C 0.31776(19) 0.2255(3) 0.11949(16) 0.0287(6) Uani 1 1 d .
C3 C 0.2708(2) 0.2150(4) 0.05520(18) 0.0435(9) Uani 1 1 d .
H4 H 0.2799 0.2680 0.0196 0.052 Uiso 1 1 calc R
C4 C 0.2104(3) 0.1262(4) 0.0431(2) 0.0498(10) Uani 1 1 d .
H5 H 0.1790 0.1194 -0.0002 0.060 Uiso 1 1 calc R
C5 C 0.1977(2) 0.0486(3) 0.0958(2) 0.0358(8) Uani 1 1 d .
C6 C 0.2446(3) 0.0559(3) 0.1600(2) 0.0456(9) Uani 1 1 d .
H24 H 0.2363 0.0014 0.1949 0.055 Uiso 1 1 calc R
C7 C 0.3042(3) 0.1454(3) 0.17178(19) 0.0417(8) Uani 1 1 d .
C8 C 0.0563(2) -0.0220(3) 0.10762(18) 0.0319(7) Uani 1 1 d .
C9 C 0.0305(2) 0.0853(3) 0.1322(2) 0.0351(7) Uani 1 1 d .
C10 C -0.0520(2) 0.0945(3) 0.15476(19) 0.0353(7) Uani 1 1 d .
C11 C -0.1082(2) 0.0006(3) 0.15442(18) 0.0364(7) Uani 1 1 d .
H16 H -0.1634 0.0081 0.1701 0.044 Uiso 1 1 calc R
C12 C -0.0792(2) -0.1055(3) 0.12976(16) 0.0316(7) Uani 1 1 d .
C13 C 0.0019(2) -0.1187(3) 0.10562(16) 0.0309(6) Uani 1 1 d .
H23 H 0.0196 -0.1902 0.0885 0.037 Uiso 1 1 calc R
C14 C -0.1868(2) -0.2258(3) 0.17703(16) 0.0326(7) Uani 1 1 d .
C15 C -0.2702(2) -0.2602(3) 0.15619(17) 0.0382(8) Uani 1 1 d .
H19 H -0.2893 -0.2618 0.1088 0.046 Uiso 1 1 calc R
C16 C -0.3254(2) -0.2924(3) 0.20650(17) 0.0343(7) Uani 1 1 d .
H20 H -0.3821 -0.3148 0.1927 0.041 Uiso 1 1 calc R
C17 C -0.29705(19) -0.2916(3) 0.27697(15) 0.0263(6) Uani 1 1 d .
C18 C -0.2135(2) -0.2545(3) 0.29734(17) 0.0350(7) Uani 1 1 d .
C19 C -0.1578(2) -0.2209(4) 0.24753(17) 0.0383(8) Uani 1 1 d .
H22 H -0.1018 -0.1956 0.2612 0.046 Uiso 1 1 calc R
C20 C -0.1519(2) 0.2535(3) 0.15919(19) 0.0365(7) Uani 1 1 d .
C21 C -0.1861(2) 0.2507(4) 0.09011(19) 0.0451(9) Uani 1 1 d .
H10 H -0.1587 0.2082 0.0568 0.054 Uiso 1 1 calc R
C22 C -0.2618(2) 0.3124(3) 0.07124(17) 0.0395(8) Uani 1 1 d .
H11 H -0.2852 0.3115 0.0249 0.047 Uiso 1 1 calc R
C23 C -0.30269(19) 0.3755(3) 0.12108(15) 0.0283(6) Uani 1 1 d .
C24 C -0.38566(18) 0.4401(3) 0.10186(15) 0.0236(6) Uani 1 1 d .
C25 C -0.2667(2) 0.3779(3) 0.18975(17) 0.0366(8) Uani 1 1 d .
H13 H -0.2935 0.4209 0.2232 0.044 Uiso 1 1 calc R
C26 C -0.1912(2) 0.3167(4) 0.20910(18) 0.0406(8) Uani 1 1 d .
H14 H -0.1672 0.3183 0.2553 0.049 Uiso 1 1 calc R
C27 C 0.64462(19) 0.6658(3) 0.32990(15) 0.0263(6) Uani 1 1 d .
C28 C 0.1184(6) 0.5292(8) 0.0628(4) 0.118(3) Uani 1 1 d .
H28A H 0.1733 0.5706 0.0680 0.142 Uiso 1 1 calc R
H28B H 0.1101 0.4993 0.0153 0.142 Uiso 1 1 calc R
C29 C 0.1188(8) 0.4340(11) 0.1125(7) 0.201(7) Uani 1 1 d .
H29A H 0.1142 0.3591 0.0887 0.241 Uiso 1 1 calc R
H29B H 0.1712 0.4349 0.1440 0.241 Uiso 1 1 calc R
C30 C 0.0433(8) 0.4567(11) 0.1497(9) 0.230(9) Uani 1 1 d .
H30A H 0.0041 0.3905 0.1444 0.277 Uiso 1 1 calc R
H30B H 0.0607 0.4659 0.1993 0.277 Uiso 1 1 calc R
C31 C 0.0021(7) 0.5528(7) 0.1259(6) 0.134(3) Uani 1 1 d .
H31A H -0.0042 0.6069 0.1643 0.160 Uiso 1 1 calc R
H31B H -0.0553 0.5329 0.1050 0.160 Uiso 1 1 calc R
C32 C 0.3729(4) 0.0550(7) 0.3594(4) 0.118(3) Uani 1 1 d G
H32A H 0.3416 -0.0072 0.3339 0.142 Uiso 1 1 calc R
H32B H 0.3414 0.1276 0.3508 0.142 Uiso 1 1 calc R
C33 C 0.4584(5) 0.0648(12) 0.3378(7) 0.47(2) Uani 1 1 d G
H33A H 0.4591 0.0428 0.2888 0.562 Uiso 1 1 calc R
H33B H 0.4787 0.1448 0.3431 0.562 Uiso 1 1 calc R
C34 C 0.5131(4) -0.0109(12) 0.3804(7) 0.404(19) Uani 1 1 d G
H34A H 0.5590 0.0336 0.4057 0.485 Uiso 1 1 calc R
H34B H 0.5395 -0.0684 0.3515 0.485 Uiso 1 1 calc R
C35 C 0.4614(5) -0.0674(5) 0.4284(4) 0.103(2) Uani 1 1 d G
H35A H 0.4383 -0.1407 0.4094 0.124 Uiso 1 1 calc R
H35B H 0.4946 -0.0825 0.4728 0.124 Uiso 1 1 calc R
O1 O 0.39701(15) 0.3864(2) 0.08157(11) 0.0343(5) Uani 1 1 d .
O2 O 0.41077(16) 0.3394(2) 0.19562(12) 0.0396(6) Uani 1 1 d .
O3 O 0.57244(14) 0.6193(2) 0.30835(11) 0.0328(5) Uani 1 1 d .
O4 O 0.54435(17) 0.7086(2) 0.04058(13) 0.0406(6) Uani 1 1 d .
O5 O 0.66568(15) 0.6747(2) 0.39422(11) 0.0393(6) Uani 1 1 d .
O6 O 0.13711(16) -0.0406(2) 0.08354(16) 0.0457(7) Uani 1 1 d .
O7 O -0.13306(16) -0.2026(2) 0.12399(12) 0.0430(6) Uani 1 1 d .
O8 O -0.07395(16) 0.2014(2) 0.18264(16) 0.0479(7) Uani 1 1 d .
O9 O -0.41373(15) 0.4517(2) 0.03904(11) 0.0315(5) Uani 1 1 d .
O10 O -0.42575(13) 0.4846(2) 0.15022(11) 0.0281(4) Uani 1 1 d .
O11 O 0.0511(5) 0.6040(4) 0.0758(3) 0.1247(19) Uani 1 1 d .
O12 O 0.3825(11) 0.0277(14) 0.4382(8) 0.397(12) Uani 1 1 d G
Cd1 Cd 0.5000 0.46801(3) 0.2500 0.02350(9) Uani 1 2 d S
Cd2 Cd 0.456658(13) 0.566368(18) 0.077100(10) 0.02205(8) Uani 1 1 d .
H88 H 0.067(3) 0.150(4) 0.133(2) 0.045(11) Uiso 1 1 d .
H89 H 0.336(3) 0.156(4) 0.214(2) 0.040(10) Uiso 1 1 d .
H90 H -0.194(3) -0.257(4) 0.344(2) 0.042(11) Uiso 1 1 d .
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'
O O 0.0106 0.0060 '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
O2 C1 O1 126.2(3) . .
O2 C1 C2 117.2(3) . .
O1 C1 C2 116.6(3) . .
C3 C2 C7 119.0(3) . .
C3 C2 C1 120.7(3) . .
C7 C2 C1 120.3(3) . .
C2 C3 C4 120.7(3) . .
C2 C3 H4 119.7 . .
C4 C3 H4 119.7 . .
C5 C4 C3 119.2(3) . .
C5 C4 H5 120.4 . .
C3 C4 H5 120.4 . .
C4 C5 C6 121.4(3) . .
C4 C5 O6 119.1(3) . .
C6 C5 O6 119.6(3) . .
C5 C6 C7 119.1(3) . .
C5 C6 H24 120.5 . .
C7 C6 H24 120.5 . .
C6 C7 C2 120.6(3) . .
C6 C7 H89 123(3) . .
C2 C7 H89 117(3) . .
O6 C8 C9 122.9(3) . .
O6 C8 C13 115.4(3) . .
C9 C8 C13 121.7(3) . .
C10 C9 C8 118.1(3) . .
C10 C9 H88 120(3) . .
C8 C9 H88 121(3) . .
C11 C10 C9 122.4(3) . .
C11 C10 O8 121.0(3) . .
C9 C10 O8 116.5(3) . .
C10 C11 C12 117.5(3) . .
C10 C11 H16 121.3 . .
C12 C11 H16 121.3 . .
C13 C12 C11 122.5(3) . .
C13 C12 O7 116.1(3) . .
C11 C12 O7 121.3(3) . .
C12 C13 C8 117.9(3) . .
C12 C13 H23 121.1 . .
C8 C13 H23 121.1 . .
C15 C14 C19 121.0(3) . .
C15 C14 O7 116.4(3) . .
C19 C14 O7 122.5(3) . .
C14 C15 C16 119.3(3) . .
C14 C15 H19 120.3 . .
C16 C15 H19 120.3 . .
C17 C16 C15 120.6(3) . .
C17 C16 H20 119.7 . .
C15 C16 H20 119.7 . .
C16 C17 C18 119.4(3) . .
C16 C17 C27 119.8(3) . 1_445
C18 C17 C27 120.7(3) . 1_445
C17 C18 C19 120.5(3) . .
C17 C18 H90 119(2) . .
C19 C18 H90 120(2) . .
C14 C19 C18 119.1(3) . .
C14 C19 H22 120.5 . .
C18 C19 H22 120.5 . .
C26 C20 C21 121.3(3) . .
C26 C20 O8 114.9(3) . .
C21 C20 O8 123.6(3) . .
C20 C21 C22 119.0(3) . .
C20 C21 H10 120.5 . .
C22 C21 H10 120.5 . .
C23 C22 C21 120.4(3) . .
C23 C22 H11 119.8 . .
C21 C22 H11 119.8 . .
C25 C23 C22 119.4(3) . .
C25 C23 C24 119.5(3) . .
C22 C23 C24 121.1(3) . .
O9 C24 O10 120.6(3) . .
O9 C24 C23 120.7(3) . .
O10 C24 C23 118.7(3) . .
C26 C25 C23 120.6(3) . .
C26 C25 H13 119.7 . .
C23 C25 H13 119.7 . .
C20 C26 C25 119.3(3) . .
C20 C26 H14 120.4 . .
C25 C26 H14 120.4 . .
O5 C27 O3 120.3(3) . .
O5 C27 C17 121.1(3) . 1_665
O3 C27 C17 118.6(3) . 1_665
O5 C27 Cd2 60.51(15) . 2_655
O3 C27 Cd2 60.03(15) . 2_655
C17 C27 Cd2 174.3(2) 1_665 2_655
O11 C28 C29 108.1(7) . .
O11 C28 H28A 110.1 . .
C29 C28 H28A 110.1 . .
O11 C28 H28B 110.1 . .
C29 C28 H28B 110.1 . .
H28A C28 H28B 108.4 . .
C30 C29 C28 103.2(8) . .
C30 C29 H29A 111.1 . .
C28 C29 H29A 111.1 . .
C30 C29 H29B 111.1 . .
C28 C29 H29B 111.1 . .
H29A C29 H29B 109.1 . .
C31 C30 C29 111.4(9) . .
C31 C30 H30A 109.4 . .
C29 C30 H30A 109.4 . .
C31 C30 H30B 109.4 . .
C29 C30 H30B 109.4 . .
H30A C30 H30B 108.0 . .
C30 C31 O11 108.1(9) . .
C30 C31 H31A 110.1 . .
O11 C31 H31A 110.1 . .
C30 C31 H31B 110.1 . .
O11 C31 H31B 110.1 . .
H31A C31 H31B 108.4 . .
C33 C32 O12 106.4(8) . .
C33 C32 H32A 110.4 . .
O12 C32 H32A 110.4 . .
C33 C32 H32B 110.4 . .
O12 C32 H32B 110.4 . .
H32A C32 H32B 108.6 . .
C34 C33 C32 108.0 . .
C34 C33 H33A 110.1 . .
C32 C33 H33A 110.1 . .
C34 C33 H33B 110.1 . .
C32 C33 H33B 110.1 . .
H33A C33 H33B 108.4 . .
C33 C34 C35 108.0 . .
C33 C34 H34A 110.1 . .
C35 C34 H34A 110.1 . .
C33 C34 H34B 110.1 . .
C35 C34 H34B 110.1 . .
H34A C34 H34B 108.4 . .
O12 C35 C34 103.4(6) . .
O12 C35 H35A 111.1 . .
C34 C35 H35A 111.1 . .
O12 C35 H35B 111.1 . .
C34 C35 H35B 111.1 . .
H35A C35 H35B 109.1 . .
C1 O1 Cd2 130.3(2) . .
C1 O2 Cd1 134.7(2) . .
C27 O3 Cd1 148.2(2) . .
C27 O3 Cd2 91.97(17) . 2_655
Cd1 O3 Cd2 97.80(8) . 2_655
C27 O5 Cd2 92.04(18) . 2_655
C8 O6 C5 116.4(3) . .
C12 O7 C14 119.1(3) . .
C20 O8 C10 119.2(3) . .
C24 O9 Cd2 168.2(2) . 3_565
C24 O9 Cd2 90.00(17) . 1_455
Cd2 O9 Cd2 98.72(8) 3_565 1_455
C24 O10 Cd1 151.4(2) . 1_455
C24 O10 Cd2 97.13(17) . 1_455
Cd1 O10 Cd2 96.33(7) 1_455 1_455
C28 O11 C31 108.7(6) . .
C35 O12 C32 92.1(8) . .
O2 Cd1 O2 96.84(14) . 2_655
O2 Cd1 O3 170.61(10) . .
O2 Cd1 O3 90.70(9) 2_655 .
O2 Cd1 O3 90.70(9) . 2_655
O2 Cd1 O3 170.61(10) 2_655 2_655
O3 Cd1 O3 82.38(12) . 2_655
O2 Cd1 O10 89.92(8) . 1_655
O2 Cd1 O10 96.33(8) 2_655 1_655
O3 Cd1 O10 94.82(8) . 1_655
O3 Cd1 O10 78.02(7) 2_655 1_655
O2 Cd1 O10 96.33(8) . 2
O2 Cd1 O10 89.92(8) 2_655 2
O3 Cd1 O10 78.02(7) . 2
O3 Cd1 O10 94.82(8) 2_655 2
O10 Cd1 O10 170.59(12) 1_655 2
O1 Cd2 O4 157.30(9) . .
O1 Cd2 O9 82.32(8) . 3_565
O4 Cd2 O9 84.20(9) . 3_565
O1 Cd2 O3 95.19(8) . 2_655
O4 Cd2 O3 105.45(9) . 2_655
O9 Cd2 O3 150.49(8) 3_565 2_655
O1 Cd2 O5 97.65(9) . 2_655
O4 Cd2 O5 101.80(10) . 2_655
O9 Cd2 O5 95.66(8) 3_565 2_655
O3 Cd2 O5 55.36(7) 2_655 2_655
O1 Cd2 O10 85.09(8) . 1_655
O4 Cd2 O10 90.92(9) . 1_655
O9 Cd2 O10 133.06(7) 3_565 1_655
O3 Cd2 O10 75.50(7) 2_655 1_655
O5 Cd2 O10 130.85(7) 2_655 1_655
O1 Cd2 O9 82.77(8) . 1_655
O4 Cd2 O9 77.18(9) . 1_655
O9 Cd2 O9 81.28(8) 3_565 1_655
O3 Cd2 O9 127.77(7) 2_655 1_655
O5 Cd2 O9 176.84(7) 2_655 1_655
O10 Cd2 O9 52.28(7) 1_655 1_655
O1 Cd2 C27 95.67(9) . 2_655
O4 Cd2 C27 106.99(9) . 2_655
O9 Cd2 C27 122.68(8) 3_565 2_655
O3 Cd2 C27 27.99(8) 2_655 2_655
O5 Cd2 C27 27.45(8) 2_655 2_655
O10 Cd2 C27 103.42(8) 1_655 2_655
O9 Cd2 C27 155.70(8) 1_655 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.250(4) .
C1 O1 1.261(4) .
C1 C2 1.504(4) .
C2 C3 1.381(5) .
C2 C7 1.385(5) .
C3 C4 1.386(5) .
C3 H4 0.9300 .
C4 C5 1.368(5) .
C4 H5 0.9300 .
C5 C6 1.375(6) .
C5 O6 1.392(4) .
C6 C7 1.383(5) .
C6 H24 0.9300 .
C7 H89 0.92(4) .
C8 O6 1.381(4) .
C8 C9 1.384(5) .
C8 C13 1.389(4) .
C9 C10 1.382(5) .
C9 H88 0.93(4) .
C10 C11 1.380(5) .
C10 O8 1.387(4) .
C11 C12 1.389(5) .
C11 H16 0.9300 .
C12 C13 1.379(4) .
C12 O7 1.387(4) .
C13 H23 0.9300 .
C14 C15 1.374(4) .
C14 C19 1.387(5) .
C14 O7 1.387(4) .
C15 C16 1.387(4) .
C15 H19 0.9300 .
C16 C17 1.383(4) .
C16 H20 0.9300 .
C17 C18 1.385(4) .
C17 C27 1.490(4) 1_445
C18 C19 1.388(4) .
C18 H90 0.93(4) .
C19 H22 0.9300 .
C20 C26 1.376(5) .
C20 C21 1.382(5) .
C20 O8 1.386(4) .
C21 C22 1.388(5) .
C21 H10 0.9300 .
C22 C23 1.388(4) .
C22 H11 0.9300 .
C23 C25 1.384(4) .
C23 C24 1.499(4) .
C24 O9 1.250(4) .
C24 O10 1.261(4) .
C25 C26 1.385(5) .
C25 H13 0.9300 .
C26 H14 0.9300 .
C27 O5 1.250(4) .
C27 O3 1.273(4) .
C27 C17 1.490(4) 1_665
C27 Cd2 2.711(3) 2_655
C28 O11 1.384(10) .
C28 C29 1.445(12) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C30 1.438(12) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 C31 1.331(11) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 O11 1.397(10) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.4200 .
C32 O12 1.534(14) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.4200 .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.4200 .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 O12 1.655(12) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
O1 Cd2 2.260(2) .
O2 Cd1 2.217(2) .
O3 Cd1 2.300(2) .
O3 Cd2 2.350(2) 2_655
O4 Cd2 2.263(2) .
O5 Cd2 2.361(2) 2_655
O9 Cd2 2.275(2) 3_565
O9 Cd2 2.548(2) 1_455
O10 Cd1 2.311(2) 1_455
O10 Cd2 2.391(2) 1_455
Cd1 O2 2.217(2) 2_655
Cd1 O3 2.300(2) 2_655
Cd1 O10 2.311(2) 1_655
Cd1 O10 2.311(2) 2
Cd2 O9 2.275(2) 3_565
Cd2 O3 2.350(2) 2_655
Cd2 O5 2.361(2) 2_655
Cd2 O10 2.391(2) 1_655
Cd2 O9 2.548(2) 1_655
Cd2 C27 2.711(3) 2_655
