#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:49:35 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179349 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/46/4324607.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_4324607
loop_
_publ_author_name
'Tian-Fu Liu'
'Jian Lü'
'Chongbin Tian'
'Minna Cao'
'Zujin Lin'
'Rong Cao'
_publ_section_title
;
 Porous Anionic, Cationic, and Neutral Metal-Carboxylate Frameworks
 Constructed from Flexible Tetrapodal Ligands: Syntheses, Structures,
 Ion-Exchanges, and Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2264
_journal_page_last               2271
_journal_paper_doi               10.1021/ic1019229
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C70 H48 Cd3 N2 O24'
_chemical_formula_weight         1638.30
_chemical_name_systematic
; 
 ? 
;
_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                107.913(2)
_cell_angle_beta                 103.400(4)
_cell_angle_gamma                100.533(2)
_cell_formula_units_Z            1
_cell_length_a                   11.970(3)
_cell_length_b                   16.341(5)
_cell_length_c                   16.436(5)
_cell_measurement_reflns_used    2735
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4719
_cell_measurement_theta_min      2.5731
_cell_volume                     2861.5(14)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
Mercury2 (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22497
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.951
_exptl_crystal_description       Block
_exptl_crystal_F_000             818
_exptl_crystal_size_max          0.3650
_exptl_crystal_size_mid          0.3520
_exptl_crystal_size_min          0.3500
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.133
_refine_diff_density_rms         0.019
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         13068
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0896P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.1535
_reflns_number_gt                9701
_reflns_number_total             13068
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1019229_si_002_3.cif
_cod_data_source_block           compound3
_cod_original_cell_volume        2861.4(14)
_cod_database_code               4324607
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.18207(2) 0.896087(15) 0.383942(14) 0.0625(4) Uani 1 1 d . . .
O1 O 0.4404(10) 0.4885(4) 0.1016(6) 0.090(4) Uani 0.393(11) 1 d P A 1
N1 N 0.0674(8) 0.1493(7) 0.4659(5) 0.220(4) Uani 1 1 d . . .
C1 C 0.4608(3) 0.3416(2) 0.0598(2) 0.0645(8) Uani 1 1 d . A .
Cd2 Cd 0.5000 1.0000 0.5000 0.0577(4) Uani 1 2 d S . .
O2 O 0.4798(2) 0.86084(16) 0.41142(17) 0.0799(8) Uani 1 1 d . . .
C2 C 0.4044(4) 0.4134(3) 0.1012(3) 0.0939(13) Uani 1 1 d . . .
H2A H 0.3175 0.3920 0.0692 0.113 Uiso 1 1 calc R A 1
H2B H 0.4146 0.4186 0.1643 0.113 Uiso 1 1 calc R A 1
O3 O 0.2879(3) 0.80917(19) 0.33116(19) 0.0946(9) Uani 1 1 d . . .
C3 C 0.4284(16) 0.5637(9) 0.1623(10) 0.080(4) Uani 0.393(11) 1 d P A 1
O4 O 0.6719(3) 0.4062(2) 0.1339(3) 0.1186(14) Uani 1 1 d . A .
C4 C 0.522(3) 0.7194(15) 0.2789(18) 0.088(5) Uani 0.393(11) 1 d P A 1
H4 H 0.5894 0.7699 0.3093 0.106 Uiso 0.393(11) 1 calc PR A 1
O5 O 1.0159(2) 0.79858(18) 0.2714(2) 0.0894(9) Uani 1 1 d . . .
C5 C 0.5264(13) 0.6354(8) 0.2138(10) 0.082(3) Uani 0.393(11) 1 d P A 1
H5 H 0.6020 0.6306 0.2072 0.098 Uiso 0.393(11) 1 calc PR A 1
O6 O 1.0445(3) 0.7755(2) 0.3982(2) 0.1053(10) Uani 1 1 d . . .
C6 C 0.4127(4) 0.7197(2) 0.2925(2) 0.0735(9) Uani 1 1 d . . .
O7 O 0.4231(3) 0.21514(19) -0.07173(16) 0.0908(9) Uani 1 1 d . A .
C7 C 0.3187(4) 0.6485(3) 0.2328(3) 0.0870(11) Uani 1 1 d . A .
H7 H 0.2395 0.6533 0.2268 0.104 Uiso 1 1 calc R . .
O8 O 0.3184(2) -0.04369(15) -0.47087(14) 0.0675(7) Uani 1 1 d . . .
C8 C 0.3362(5) 0.5695(3) 0.1810(3) 0.0982(13) Uani 1 1 d . . .
H8 H 0.2723 0.5165 0.1586 0.118 Uiso 1 1 calc R A 1
O9 O 0.1496(2) -0.00735(18) -0.48594(16) 0.0817(8) Uani 1 1 d . . .
C9 C 0.3921(3) 0.8042(2) 0.3497(2) 0.0699(9) Uani 1 1 d . A .
O10 O 0.3604(2) 0.23838(19) 0.11324(18) 0.0845(8) Uani 1 1 d . A .
C10 C 0.5837(4) 0.3805(3) 0.0531(3) 0.0865(11) Uani 1 1 d . . .
H10A H 0.6021 0.3351 0.0062 0.104 Uiso 1 1 calc R A .
H10B H 0.5819 0.4329 0.0351 0.104 Uiso 1 1 calc R . .
O11 O 0.2007(3) -0.0024(2) 0.3230(2) 0.0889(9) Uani 1 1 d . . .
C11 C 0.7477(4) 0.4905(3) 0.1725(3) 0.0833(11) Uani 1 1 d . . .
O12 O 0.3976(3) 0.0297(2) 0.38085(18) 0.0880(9) Uani 1 1 d . . .
C12 C 0.7800(4) 0.5443(2) 0.1290(3) 0.0813(10) Uani 1 1 d . A .
H12 H 0.7473 0.5240 0.0655 0.098 Uiso 1 1 calc R . .
C13 C 0.8590(4) 0.6278(2) 0.1745(3) 0.0772(10) Uani 1 1 d . . .
H13 H 0.8815 0.6637 0.1421 0.093 Uiso 1 1 calc R A .
C14 C 0.9060(3) 0.6598(2) 0.2671(2) 0.0721(9) Uani 1 1 d . A .
C15 C 0.8766(4) 0.6053(3) 0.3118(3) 0.0946(13) Uani 1 1 d . . .
H15 H 0.9116 0.6251 0.3750 0.114 Uiso 1 1 calc R A .
C16 C 0.7961(4) 0.5215(4) 0.2658(4) 0.1089(17) Uani 1 1 d . A .
H16 H 0.7739 0.4850 0.2978 0.131 Uiso 1 1 calc R . .
C17 C 0.9941(3) 0.7503(3) 0.3150(3) 0.0777(10) Uani 1 1 d . . .
C18 C 0.3754(3) 0.2867(2) -0.0342(2) 0.0666(9) Uani 1 1 d . . .
H18B H 0.2948 0.2629 -0.0313 0.080 Uiso 1 1 calc R A .
H18A H 0.3693 0.3241 -0.0715 0.080 Uiso 1 1 calc R . .
C19 C 0.3731(4) 0.1632(3) -0.1603(2) 0.0764(10) Uani 1 1 d . . .
C20 C 0.4414(4) 0.1098(3) -0.1963(2) 0.0818(11) Uani 1 1 d . A .
H20 H 0.5155 0.1103 -0.1591 0.098 Uiso 1 1 calc R . .
C21 C 0.4003(3) 0.0559(3) -0.2868(2) 0.0748(10) Uani 1 1 d . . .
H21 H 0.4468 0.0198 -0.3116 0.090 Uiso 1 1 calc R A .
C22 C 0.2920(3) 0.0543(2) -0.3411(2) 0.0671(9) Uani 1 1 d . A .
C23 C 0.2244(3) 0.1057(3) -0.3036(2) 0.0754(10) Uani 1 1 d . . .
H23 H 0.1488 0.1032 -0.3403 0.090 Uiso 1 1 calc R A .
C24 C 0.2639(4) 0.1612(3) -0.2136(2) 0.0792(10) Uani 1 1 d . A .
H24 H 0.2168 0.1969 -0.1891 0.095 Uiso 1 1 calc R . .
C25 C 0.2515(3) -0.0011(2) -0.4376(2) 0.0666(9) Uani 1 1 d . . .
C26 C 0.4763(3) 0.2821(3) 0.1148(2) 0.0735(9) Uani 1 1 d . . .
H26B H 0.5162 0.2372 0.0888 0.088 Uiso 1 1 calc R A .
H26A H 0.5261 0.3186 0.1775 0.088 Uiso 1 1 calc R . .
C27 C 0.3546(4) 0.1896(3) 0.1666(3) 0.0789(10) Uani 1 1 d . . .
C28 C 0.2397(4) 0.1478(3) 0.1629(3) 0.0938(14) Uani 1 1 d . A .
H28 H 0.1718 0.1539 0.1243 0.113 Uiso 1 1 calc R . .
C29 C 0.2249(4) 0.0970(3) 0.2160(3) 0.0903(13) Uani 1 1 d . . .
H29 H 0.1469 0.0685 0.2136 0.108 Uiso 1 1 calc R A .
C30 C 0.3231(3) 0.0882(2) 0.2717(2) 0.0707(9) Uani 1 1 d . A .
C31 C 0.4358(4) 0.1298(3) 0.2749(3) 0.0875(12) Uani 1 1 d . . .
H31 H 0.5031 0.1243 0.3145 0.105 Uiso 1 1 calc R A .
C32 C 0.4541(4) 0.1798(3) 0.2217(3) 0.0922(13) Uani 1 1 d . A .
H32 H 0.5324 0.2064 0.2231 0.111 Uiso 1 1 calc R . .
C33 C 0.3073(4) 0.0340(2) 0.3301(2) 0.0720(9) Uani 1 1 d . . .
C34 C 0.1989(7) 0.1992(5) 0.5034(5) 0.149(2) Uani 1 1 d . . .
C35 C 0.0078(8) 0.1216(5) 0.3812(5) 0.155(3) Uani 1 1 d . . .
O1' O 0.4898(4) 0.4856(3) 0.1649(4) 0.084(2) Uani 0.607(11) 1 d P A 2
C3' C 0.4606(8) 0.5623(5) 0.2050(7) 0.078(2) Uani 0.607(11) 1 d P A 2
C4' C 0.5284(14) 0.7081(9) 0.3095(12) 0.096(4) Uani 0.607(11) 1 d P A 2
H4' H 0.5929 0.7562 0.3531 0.116 Uiso 0.607(11) 1 calc PR A 2
C5' C 0.5508(7) 0.6329(5) 0.2671(8) 0.098(3) Uani 0.607(11) 1 d P A 2
H5' H 0.6305 0.6282 0.2801 0.118 Uiso 0.607(11) 1 calc PR A 2
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O3 Cd1 O11 104.36(13) . 1_565
O3 Cd1 O5 88.73(11) . 1_455
O11 Cd1 O5 95.47(11) 1_565 1_455
O3 Cd1 O8 93.04(10) . 1_566
O11 Cd1 O8 108.02(10) 1_565 1_566
O5 Cd1 O8 155.16(10) 1_455 1_566
O3 Cd1 O9 147.16(10) . 1_566
O11 Cd1 O9 93.96(11) 1_565 1_566
O5 Cd1 O9 116.77(11) 1_455 1_566
O8 Cd1 O9 55.01(8) 1_566 1_566
O3 Cd1 O6 93.06(13) . 1_455
O11 Cd1 O6 145.86(12) 1_565 1_455
O5 Cd1 O6 55.20(11) 1_455 1_455
O8 Cd1 O6 99.96(10) 1_566 1_455
O9 Cd1 O6 86.21(11) 1_566 1_455
O3 Cd1 C17 87.72(12) . 1_455
O11 Cd1 C17 122.49(12) 1_565 1_455
O5 Cd1 C17 27.69(11) 1_455 1_455
O8 Cd1 C17 127.57(11) 1_566 1_455
O9 Cd1 C17 105.27(11) 1_566 1_455
O6 Cd1 C17 27.87(11) 1_455 1_455
O3 Cd1 C25 120.35(11) . 1_566
O11 Cd1 C25 101.83(11) 1_565 1_566
O5 Cd1 C25 140.24(11) 1_455 1_566
O8 Cd1 C25 27.55(9) 1_566 1_566
O9 Cd1 C25 27.47(10) 1_566 1_566
O6 Cd1 C25 93.92(10) 1_455 1_566
C17 Cd1 C25 119.92(12) 1_455 1_566
C2 O1 C3 122.6(8) . .
C35 N1 C34 123.0(8) . .
C2 C1 C18 106.1(3) . .
C2 C1 C26 110.8(3) . .
C18 C1 C26 110.1(3) . .
C2 C1 C10 112.8(3) . .
C18 C1 C10 109.3(3) . .
C26 C1 C10 107.9(3) . .
O2 Cd2 O2 180.000(1) . 2_676
O2 Cd2 O12 88.66(11) . 2_666
O2 Cd2 O12 91.34(11) 2_676 2_666
O2 Cd2 O12 91.34(11) . 1_565
O2 Cd2 O12 88.66(11) 2_676 1_565
O12 Cd2 O12 180.000(1) 2_666 1_565
O2 Cd2 O8 88.11(9) . 2_665
O2 Cd2 O8 91.89(9) 2_676 2_665
O12 Cd2 O8 89.35(10) 2_666 2_665
O12 Cd2 O8 90.65(10) 1_565 2_665
O2 Cd2 O8 91.89(9) . 1_566
O2 Cd2 O8 88.11(9) 2_676 1_566
O12 Cd2 O8 90.65(10) 2_666 1_566
O12 Cd2 O8 89.35(10) 1_565 1_566
O8 Cd2 O8 180.000(1) 2_665 1_566
C9 O2 Cd2 131.0(2) . .
O1 C2 O1' 49.8(4) . .
O1 C2 C1 118.5(5) . .
O1' C2 C1 110.2(4) . .
O1 C2 H2A 107.7 . .
O1' C2 H2A 142.0 . .
C1 C2 H2A 107.7 . .
O1 C2 H2B 107.7 . .
O1' C2 H2B 64.0 . .
C1 C2 H2B 107.7 . .
H2A C2 H2B 107.1 . .
C9 O3 Cd1 139.1(2) . .
C8 C3 C5 114.9(11) . .
C8 C3 O1 124.3(13) . .
C5 C3 O1 120.4(13) . .
C11 O4 C10 120.9(3) . .
C6 C4 C5 116(2) . .
C6 C4 H4 122.2 . .
C5 C4 H4 122.2 . .
C17 O5 Cd1 94.1(2) . 1_655
C3 C5 C4 124.1(16) . .
C3 C5 H5 117.9 . .
C4 C5 H5 117.9 . .
C17 O6 Cd1 87.3(2) . 1_655
C4 C6 C7 115.3(12) . .
C4 C6 C4' 24.1(11) . .
C7 C6 C4' 118.6(7) . .
C4 C6 C9 120.9(11) . .
C7 C6 C9 121.3(4) . .
C4' C6 C9 119.5(7) . .
C19 O7 C18 118.7(3) . .
C6 C7 C8 121.9(4) . .
C6 C7 H7 119.0 . .
C8 C7 H7 119.0 . .
C25 O8 Cd1 93.47(19) . 1_544
C25 O8 Cd2 133.6(2) . 1_544
Cd1 O8 Cd2 101.49(8) 1_544 1_544
C3 C8 C7 124.5(8) . .
C3 C8 C3' 29.2(6) . .
C7 C8 C3' 115.3(5) . .
C3 C8 H8 117.8 . .
C7 C8 H8 117.8 . .
C3' C8 H8 118.6 . .
C25 O9 Cd1 91.1(2) . 1_544
O3 C9 O2 126.5(3) . .
O3 C9 C6 115.7(3) . .
O2 C9 C6 117.8(3) . .
C27 O10 C26 117.6(3) . .
O4 C10 C1 111.3(3) . .
O4 C10 H10A 109.4 . .
C1 C10 H10A 109.4 . .
O4 C10 H10B 109.4 . .
C1 C10 H10B 109.4 . .
H10A C10 H10B 108.0 . .
C33 O11 Cd1 114.6(2) . 1_545
C12 C11 O4 126.2(4) . .
C12 C11 C16 118.5(4) . .
O4 C11 C16 115.2(4) . .
C33 O12 Cd2 154.3(3) . 1_545
C11 C12 C13 121.5(4) . .
C11 C12 H12 119.3 . .
C13 C12 H12 119.3 . .
C12 C13 C14 120.5(3) . .
C12 C13 H13 119.8 . .
C14 C13 H13 119.8 . .
C15 C14 C13 118.7(4) . .
C15 C14 C17 121.7(4) . .
C13 C14 C17 119.5(3) . .
C14 C15 C16 120.6(4) . .
C14 C15 H15 119.7 . .
C16 C15 H15 119.7 . .
C15 C16 C11 120.1(4) . .
C15 C16 H16 119.9 . .
C11 C16 H16 119.9 . .
O5 C17 O6 121.8(4) . .
O5 C17 C14 119.2(3) . .
O6 C17 C14 119.0(4) . .
O5 C17 Cd1 58.18(19) . 1_655
O6 C17 Cd1 64.8(2) . 1_655
C14 C17 Cd1 168.0(3) . 1_655
O7 C18 C1 106.8(3) . .
O7 C18 H18B 110.4 . .
C1 C18 H18B 110.4 . .
O7 C18 H18A 110.4 . .
C1 C18 H18A 110.4 . .
H18B C18 H18A 108.6 . .
O7 C19 C24 124.8(3) . .
O7 C19 C20 114.7(3) . .
C24 C19 C20 120.5(3) . .
C21 C20 C19 119.5(3) . .
C21 C20 H20 120.2 . .
C19 C20 H20 120.2 . .
C22 C21 C20 120.5(3) . .
C22 C21 H21 119.8 . .
C20 C21 H21 119.8 . .
C23 C22 C21 119.0(3) . .
C23 C22 C25 121.2(3) . .
C21 C22 C25 119.8(3) . .
C22 C23 C24 121.7(3) . .
C22 C23 H23 119.1 . .
C24 C23 H23 119.1 . .
C19 C24 C23 118.7(3) . .
C19 C24 H24 120.6 . .
C23 C24 H24 120.6 . .
O9 C25 O8 120.4(3) . .
O9 C25 C22 119.9(3) . .
O8 C25 C22 119.7(3) . .
O9 C25 Cd1 61.45(17) . 1_544
O8 C25 Cd1 58.98(16) . 1_544
C22 C25 Cd1 178.6(3) . 1_544
O10 C26 C1 108.0(3) . .
O10 C26 H26B 110.1 . .
C1 C26 H26B 110.1 . .
O10 C26 H26A 110.1 . .
C1 C26 H26A 110.1 . .
H26B C26 H26A 108.4 . .
O10 C27 C32 123.7(4) . .
O10 C27 C28 115.7(3) . .
C32 C27 C28 120.5(3) . .
C29 C28 C27 119.8(4) . .
C29 C28 H28 120.1 . .
C27 C28 H28 120.1 . .
C30 C29 C28 120.0(4) . .
C30 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
C29 C30 C31 119.7(3) . .
C29 C30 C33 120.0(3) . .
C31 C30 C33 120.3(3) . .
C30 C31 C32 122.0(4) . .
C30 C31 H31 119.0 . .
C32 C31 H31 119.0 . .
C27 C32 C31 118.0(4) . .
C27 C32 H32 121.0 . .
C31 C32 H32 121.0 . .
O12 C33 O11 125.6(3) . .
O12 C33 C30 118.0(4) . .
O11 C33 C30 116.4(3) . .
C2 O1' C3' 120.2(5) . .
C5' C3' O1' 117.3(7) . .
C5' C3' C8 120.7(6) . .
O1' C3' C8 122.0(6) . .
C5' C4' C6 122.6(12) . .
C5' C4' H4' 118.7 . .
C6 C4' H4' 118.7 . .
C4' C5' C3' 120.3(10) . .
C4' C5' H5' 119.8 . .
C3' C5' H5' 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O3 2.187(3) .
Cd1 O11 2.189(3) 1_565
Cd1 O5 2.289(3) 1_455
Cd1 O8 2.343(2) 1_566
Cd1 O9 2.398(2) 1_566
Cd1 O6 2.435(3) 1_455
Cd1 C17 2.687(4) 1_455
Cd1 C25 2.729(3) 1_566
O1 C2 1.222(7) .
O1 C3 1.379(14) .
N1 C35 1.297(9) .
N1 C34 1.514(10) .
C1 C2 1.519(5) .
C1 C18 1.522(4) .
C1 C26 1.526(5) .
C1 C10 1.536(5) .
Cd2 O2 2.224(2) .
Cd2 O2 2.224(2) 2_676
Cd2 O12 2.294(3) 2_666
Cd2 O12 2.294(3) 1_565
Cd2 O8 2.364(2) 2_665
Cd2 O8 2.364(2) 1_566
O2 C9 1.249(4) .
C2 O1' 1.355(6) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
O3 C9 1.237(5) .
C3 C8 1.224(16) .
C3 C5 1.38(2) .
O4 C11 1.365(5) .
O4 C10 1.377(5) .
C4 C6 1.37(3) .
C4 C5 1.48(3) .
C4 H4 0.9500 .
O5 C17 1.252(5) .
O5 Cd1 2.289(3) 1_655
C5 H5 0.9500 .
O6 C17 1.258(5) .
O6 Cd1 2.435(3) 1_655
C6 C7 1.374(5) .
C6 C4' 1.408(17) .
C6 C9 1.511(5) .
O7 C19 1.360(4) .
O7 C18 1.427(4) .
C7 C8 1.394(5) .
C7 H7 0.9500 .
O8 C25 1.265(4) .
O8 Cd1 2.343(2) 1_544
O8 Cd2 2.364(2) 1_544
C8 C3' 1.485(10) .
C8 H8 0.9500 .
O9 C25 1.259(4) .
O9 Cd1 2.398(2) 1_544
O10 C27 1.361(4) .
O10 C26 1.429(4) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
O11 C33 1.267(5) .
O11 Cd1 2.189(3) 1_545
C11 C12 1.350(5) .
C11 C16 1.395(7) .
O12 C33 1.231(4) .
O12 Cd2 2.294(3) 1_545
C12 C13 1.374(5) .
C12 H12 0.9500 .
C13 C14 1.383(5) .
C13 H13 0.9500 .
C14 C15 1.366(5) .
C14 C17 1.498(5) .
C15 C16 1.385(6) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 Cd1 2.687(4) 1_655
C18 H18B 0.9900 .
C18 H18A 0.9900 .
C19 C24 1.382(5) .
C19 C20 1.396(5) .
C20 C21 1.388(5) .
C20 H20 0.9500 .
C21 C22 1.384(5) .
C21 H21 0.9500 .
C22 C23 1.379(5) .
C22 C25 1.473(4) .
C23 C24 1.389(5) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 Cd1 2.729(3) 1_544
C26 H26B 0.9900 .
C26 H26A 0.9900 .
C27 C32 1.386(5) .
C27 C28 1.397(6) .
C28 C29 1.394(5) .
C28 H28 0.9500 .
C29 C30 1.372(5) .
C29 H29 0.9500 .
C30 C31 1.376(5) .
C30 C33 1.513(5) .
C31 C32 1.392(5) .
C31 H31 0.9500 .
C32 H32 0.9500 .
O1' C3' 1.374(8) .
C3' C5' 1.359(11) .
C4' C5' 1.322(17) .
C4' H4' 0.9500 .
C5' H5' 0.9500 .
