#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:29:14 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179581 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/46/4504622.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_4504622
loop_
_publ_author_name
'Neogi, Subhadip'
'Bharadwaj, Parimal K.'
_publ_section_title
;
 Metal−Organic Framework Structures of Cd(II) Built with Two
 Closely Related Podands That Are Further Stabilized by Water Clusters
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              433
_journal_paper_doi               10.1021/cg0503752
_journal_volume                  6
_journal_year                    2006
_chemical_formula_moiety         'C27 H35 Cd N O14'
_chemical_formula_sum            'C27 H35 Cd N O14'
_chemical_formula_weight         709.96
_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                93.430(10)
_cell_angle_beta                 96.670(10)
_cell_angle_gamma                95.080(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2233(7)
_cell_length_b                   11.4655(8)
_cell_length_c                   12.3312(8)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.04
_cell_volume                     1426.39(17)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_molecular_graphics    'Diamond 2.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.906
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       /w-scans
_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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8798
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        <0.05
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_T_max  0.9133
_exptl_absorpt_correction_T_min  0.8774
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.013
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.322
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6429
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.322
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0741
_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)+(0.0000P)²+15.4165P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1636
_refine_ls_wR_factor_ref         0.1675
_reflns_number_gt                6227
_reflns_number_total             6429
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0503752si20051121_123701.cif
_cod_data_source_block           {Cd(ptaH).5H2O}n_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '100(1)K' was changed to
'100.0(10)' - the value should be numeric and without a unit
designator.

'_diffrn_ambient_temperature' value '100(1)K' was
changed to '100.0(10)' - the value should be numeric and without a
unit designator.

'_symmetry_cell_setting' value 'Triclinic' changed
to 'triclinic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4504622
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
Cd1 Cd 0.88734(4) 0.49710(4) 0.33830(4) 0.01520(12) Uani 1 1 d .
N1 N 0.6529(5) -0.2604(4) -0.2393(4) 0.0152(9) Uani 1 1 d .
O1 O 0.6592(5) -0.0878(4) -0.0782(4) 0.0207(9) Uani 1 1 d .
O2 O 0.5000(4) -0.1046(4) -0.3373(4) 0.0184(9) Uani 1 1 d .
O3 O 0.8461(4) -0.1001(4) -0.2864(4) 0.0187(9) Uani 1 1 d .
O4 O 0.9472(4) 0.3744(4) 0.1989(4) 0.0183(9) Uani 1 1 d .
O5 O 0.7341(5) 0.4025(4) 0.1820(4) 0.0207(9) Uani 1 1 d .
O6 O 0.1647(4) 0.3303(4) -0.2688(4) 0.0193(9) Uani 1 1 d .
O7 O 0.2690(5) 0.3861(4) -0.4059(4) 0.0243(10) Uani 1 1 d .
O8 O 0.9071(4) 0.4338(4) -0.4087(4) 0.0185(9) Uani 1 1 d .
O9 O 0.8609(5) 0.3380(4) -0.5742(4) 0.0221(10) Uani 1 1 d .
C1 C 0.6415(6) -0.2888(5) -0.1222(5) 0.0184(12) Uani 1 1 d .
H1A H 0.5492 -0.2960 -0.1098 0.022 Uiso 1 1 calc R
H1B H 0.6772 -0.3628 -0.1084 0.022 Uiso 1 1 calc R
C2 C 0.7176(7) -0.1914(5) -0.0461(5) 0.0210(12) Uani 1 1 d .
H2A H 0.7078 -0.2045 0.0297 0.025 Uiso 1 1 calc R
H2B H 0.8109 -0.1855 -0.0551 0.025 Uiso 1 1 calc R
C3 C 0.7134(6) 0.0181(5) -0.0259(5) 0.0162(11) Uani 1 1 d .
C4 C 0.8305(6) 0.0326(5) 0.0429(5) 0.0180(12) Uani 1 1 d .
H4 H 0.8811 -0.0302 0.0541 0.022 Uiso 1 1 calc R
C5 C 0.8723(6) 0.1427(5) 0.0954(5) 0.0173(11) Uani 1 1 d .
H5 H 0.9531 0.1540 0.1398 0.021 Uiso 1 1 calc R
C6 C 0.7947(6) 0.2364(5) 0.0824(5) 0.0157(11) Uani 1 1 d .
C7 C 0.6777(6) 0.2205(5) 0.0105(5) 0.0188(12) Uani 1 1 d .
H7 H 0.6263 0.2828 0.0003 0.023 Uiso 1 1 calc R
C8 C 0.6375(6) 0.1128(6) -0.0457(5) 0.0201(12) Uani 1 1 d .
H8 H 0.5614 0.1031 -0.0958 0.024 Uiso 1 1 calc R
C9 C 0.8274(6) 0.3460(5) 0.1568(5) 0.0192(12) Uani 1 1 d .
C10 C 0.5297(6) -0.3014(5) -0.3147(5) 0.0165(11) Uani 1 1 d .
H10A H 0.4922 -0.3766 -0.2948 0.020 Uiso 1 1 calc R
H10B H 0.5499 -0.3103 -0.3896 0.020 Uiso 1 1 calc R
C11 C 0.4328(6) -0.2107(5) -0.3049(6) 0.0193(12) Uani 1 1 d .
H11A H 0.3513 -0.2333 -0.3529 0.023 Uiso 1 1 calc R
H11B H 0.4125 -0.2005 -0.2302 0.023 Uiso 1 1 calc R
C12 C 0.4373(6) -0.0033(5) -0.3297(5) 0.0157(11) Uani 1 1 d .
C13 C 0.3246(6) 0.0058(5) -0.2778(5) 0.0175(11) Uani 1 1 d .
H13 H 0.2883 -0.0576 -0.2439 0.021 Uiso 1 1 calc R
C14 C 0.2671(6) 0.1107(5) -0.2776(5) 0.0175(11) Uani 1 1 d .
H14 H 0.1926 0.1179 -0.2420 0.021 Uiso 1 1 calc R
C15 C 0.3182(6) 0.2049(5) -0.3292(5) 0.0170(11) Uani 1 1 d .
C16 C 0.4330(6) 0.1962(5) -0.3794(5) 0.0170(11) Uani 1 1 d .
H16 H 0.4693 0.2600 -0.4127 0.020 Uiso 1 1 calc R
C17 C 0.4929(6) 0.0919(5) -0.3794(5) 0.0162(11) Uani 1 1 d .
H17 H 0.5695 0.0857 -0.4124 0.019 Uiso 1 1 calc R
C18 C 0.2480(6) 0.3139(5) -0.3351(5) 0.0173(11) Uani 1 1 d .
C19 C 0.7771(6) -0.2979(5) -0.2799(5) 0.0186(12) Uani 1 1 d .
H19A H 0.7590 -0.3745 -0.3193 0.022 Uiso 1 1 calc R
H19B H 0.8444 -0.3031 -0.2186 0.022 Uiso 1 1 calc R
C20 C 0.8252(6) -0.2084(5) -0.3547(5) 0.0181(12) Uani 1 1 d .
H20A H 0.9069 -0.2283 -0.3808 0.022 Uiso 1 1 calc R
H20B H 0.7594 -0.2030 -0.4170 0.022 Uiso 1 1 calc R
C21 C 0.8549(6) 0.0041(5) -0.3371(5) 0.0163(11) Uani 1 1 d .
C22 C 0.8633(6) 0.1065(5) -0.2662(5) 0.0190(12) Uani 1 1 d .
H22 H 0.8636 0.1013 -0.1912 0.023 Uiso 1 1 calc R
C23 C 0.8713(6) 0.2148(5) -0.3103(5) 0.0176(12) Uani 1 1 d .
H23 H 0.8762 0.2827 -0.2642 0.021 Uiso 1 1 calc R
C24 C 0.8720(6) 0.2243(5) -0.4214(5) 0.0174(11) Uani 1 1 d .
C25 C 0.8622(6) 0.1213(5) -0.4907(5) 0.0177(12) Uani 1 1 d .
H25 H 0.8610 0.1265 -0.5658 0.021 Uiso 1 1 calc R
C26 C 0.8542(6) 0.0111(5) -0.4480(5) 0.0188(12) Uani 1 1 d .
H26 H 0.8485 -0.0568 -0.4941 0.023 Uiso 1 1 calc R
C27 C 0.8815(6) 0.3405(5) -0.4713(5) 0.0149(11) Uani 1 1 d .
OW1 O 0.0861(6) 0.3425(5) -0.0602(4) 0.0365(13) Uani 1 1 d .
H1W1 H 0.1053 0.4012 -0.0777 0.044 Uiso 1 1 d .
H2W1 H 0.0950 0.3109 -0.1242 0.044 Uiso 1 1 d .
OW2 O 1.1320(5) 0.5230(4) 0.1060(4) 0.0268(10) Uani 1 1 d .
H1W2 H 1.1309 0.4410 0.0507 0.032 Uiso 1 1 d .
H2W2 H 1.0730 0.5602 0.0970 0.032 Uiso 1 1 d .
OW3 O 0.6216(5) -0.5675(5) -0.2354(5) 0.0332(12) Uani 1 1 d .
H1W3 H 0.7033 -0.5744 -0.1904 0.040 Uiso 1 1 d .
H2W3 H 0.5457 -0.5849 -0.1949 0.040 Uiso 1 1 d .
OW4 O 0.3951(5) 0.5567(4) -0.5405(4) 0.0298(11) Uani 1 1 d .
H1W4 H 0.4069 0.5695 -0.6159 0.036 Uiso 1 1 d .
H2W4 H 0.3726 0.5959 -0.5139 0.036 Uiso 1 1 d .
OW5 O 0.5677(5) 0.5719(5) 0.0884(4) 0.0296(11) Uani 1 1 d .
H2W5 H 0.5394 0.5445 0.0411 0.137 Uiso 1 1 d .
H1W5 H 0.6409 0.5299 0.1156 0.073 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'
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'
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
O9 Cd1 O8 100.73(17) 1_556 2_765
O9 Cd1 O6 157.41(17) 1_556 2_665
O8 Cd1 O6 94.77(16) 2_765 2_665
O9 Cd1 O4 85.65(17) 1_556 .
O8 Cd1 O4 96.51(16) 2_765 .
O6 Cd1 O4 108.94(16) 2_665 .
O9 Cd1 O7 102.36(17) 1_556 2_665
O8 Cd1 O7 110.61(16) 2_765 2_665
O6 Cd1 O7 56.38(16) 2_665 2_665
O4 Cd1 O7 149.36(17) . 2_665
O9 Cd1 O5 89.59(16) 1_556 .
O8 Cd1 O5 149.17(16) 2_765 .
O6 Cd1 O5 85.31(16) 2_665 .
O4 Cd1 O5 55.03(15) . .
O7 Cd1 O5 95.10(16) 2_665 .
O9 Cd1 C18 130.14(19) 1_556 2_665
O8 Cd1 C18 104.46(17) 2_765 2_665
O6 Cd1 C18 28.21(17) 2_665 2_665
O4 Cd1 C18 132.14(17) . 2_665
O7 Cd1 C18 28.18(17) 2_665 2_665
O5 Cd1 C18 90.07(16) . 2_665
O9 Cd1 C9 83.77(18) 1_556 .
O8 Cd1 C9 124.37(18) 2_765 .
O6 Cd1 C9 100.95(17) 2_665 .
O4 Cd1 C9 27.99(17) . .
O7 Cd1 C9 122.56(19) 2_665 .
O5 Cd1 C9 27.47(17) . .
C18 Cd1 C9 114.26(18) 2_665 .
C10 N1 C19 113.5(5) . .
C10 N1 C1 112.4(5) . .
C19 N1 C1 113.1(5) . .
C3 O1 C2 117.6(5) . .
C12 O2 C11 117.4(5) . .
C21 O3 C20 118.1(5) . .
C9 O4 Cd1 93.5(4) . .
C9 O5 Cd1 87.7(4) . .
C18 O6 Cd1 93.2(4) . 2_665
C18 O7 Cd1 89.5(4) . 2_665
C27 O8 Cd1 123.0(4) . 2_765
C27 O9 Cd1 121.6(4) . 1_554
C2 C1 N1 108.9(5) . .
O1 C2 C1 104.1(5) . .
C4 C3 O1 124.1(5) . .
C4 C3 C8 121.1(5) . .
O1 C3 C8 114.7(5) . .
C3 C4 C5 119.0(6) . .
C4 C5 C6 120.9(6) . .
C7 C6 C5 119.1(5) . .
C7 C6 C9 120.6(5) . .
C5 C6 C9 119.7(6) . .
C8 C7 C6 120.6(6) . .
C7 C8 C3 119.1(6) . .
O5 C9 O4 121.9(6) . .
O5 C9 C6 118.5(5) . .
O4 C9 C6 119.4(5) . .
O5 C9 Cd1 64.9(3) . .
O4 C9 Cd1 58.5(3) . .
C6 C9 Cd1 162.8(4) . .
N1 C10 C11 107.9(5) . .
O2 C11 C10 104.4(5) . .
O2 C12 C13 123.6(5) . .
O2 C12 C17 115.7(5) . .
C13 C12 C17 120.7(5) . .
C14 C13 C12 118.9(6) . .
C15 C14 C13 121.4(6) . .
C14 C15 C16 119.6(6) . .
C14 C15 C18 120.1(6) . .
C16 C15 C18 120.2(6) . .
C17 C16 C15 119.8(6) . .
C16 C17 C12 119.6(6) . .
O7 C18 O6 120.8(5) . .
O7 C18 C15 121.0(6) . .
O6 C18 C15 118.2(6) . .
O7 C18 Cd1 62.3(3) . 2_665
O6 C18 Cd1 58.6(3) . 2_665
C15 C18 Cd1 176.6(5) . 2_665
N1 C19 C20 108.6(5) . .
O3 C20 C19 103.9(5) . .
C26 C21 O3 124.1(5) . .
C26 C21 C22 120.9(5) . .
O3 C21 C22 115.0(5) . .
C23 C22 C21 118.8(6) . .
C24 C23 C22 121.4(5) . .
C23 C24 C25 118.8(5) . .
C23 C24 C27 122.5(5) . .
C25 C24 C27 118.6(5) . .
C26 C25 C24 120.7(6) . .
C21 C26 C25 119.3(6) . .
O9 C27 O8 124.4(5) . .
O9 C27 C24 116.6(5) . .
O8 C27 C24 119.0(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O9 2.187(4) 1_556
Cd1 O8 2.236(4) 2_765
Cd1 O6 2.284(4) 2_665
Cd1 O4 2.327(4) .
Cd1 O7 2.366(5) 2_665
Cd1 O5 2.468(4) .
Cd1 C18 2.672(6) 2_665
Cd1 C9 2.724(6) .
N1 C10 1.498(7) .
N1 C19 1.506(8) .
N1 C1 1.513(8) .
O1 C3 1.378(7) .
O1 C2 1.432(7) .
O2 C12 1.379(7) .
O2 C11 1.445(7) .
O3 C21 1.382(7) .
O3 C20 1.443(7) .
O4 C9 1.281(7) .
O5 C9 1.257(8) .
O6 C18 1.265(7) .
O6 Cd1 2.284(4) 2_665
O7 C18 1.262(8) .
O7 Cd1 2.366(5) 2_665
O8 C27 1.270(7) .
O8 Cd1 2.236(4) 2_765
O9 C27 1.260(7) .
O9 Cd1 2.187(4) 1_554
C1 C2 1.512(8) .
C3 C4 1.376(8) .
C3 C8 1.406(8) .
C4 C5 1.392(8) .
C5 C6 1.397(8) .
C6 C7 1.395(9) .
C6 C9 1.499(8) .
C7 C8 1.385(8) .
C10 C11 1.507(8) .
C12 C13 1.390(8) .
C12 C17 1.394(8) .
C13 C14 1.385(8) .
C14 C15 1.379(9) .
C15 C16 1.398(9) .
C15 C18 1.497(8) .
C16 C17 1.391(8) .
C18 Cd1 2.672(6) 2_665
C19 C20 1.507(9) .
C21 C26 1.374(9) .
C21 C22 1.411(8) .
C22 C23 1.385(8) .
C23 C24 1.382(9) .
C24 C25 1.404(8) .
C24 C27 1.500(8) .
C25 C26 1.397(8) .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O9 Cd1 O4 C9 84.9(4) 1_556 .
O8 Cd1 O4 C9 -174.8(4) 2_765 .
O6 Cd1 O4 C9 -77.4(4) 2_665 .
O7 Cd1 O4 C9 -22.1(5) 2_665 .
O5 Cd1 O4 C9 -7.6(3) . .
C18 Cd1 O4 C9 -58.5(4) 2_665 .
O9 Cd1 O5 C9 -77.2(4) 1_556 .
O8 Cd1 O5 C9 33.3(5) 2_765 .
O6 Cd1 O5 C9 124.8(4) 2_665 .
O4 Cd1 O5 C9 7.8(3) . .
O7 Cd1 O5 C9 -179.6(4) 2_665 .
C18 Cd1 O5 C9 152.6(4) 2_665 .
C10 N1 C1 C2 -145.5(5) . .
C19 N1 C1 C2 84.4(6) . .
C3 O1 C2 C1 -176.8(5) . .
N1 C1 C2 O1 57.1(6) . .
C2 O1 C3 C4 10.0(9) . .
C2 O1 C3 C8 -168.5(6) . .
O1 C3 C4 C5 -176.9(6) . .
C8 C3 C4 C5 1.5(9) . .
C3 C4 C5 C6 2.5(9) . .
C4 C5 C6 C7 -3.9(9) . .
C4 C5 C6 C9 167.4(6) . .
C5 C6 C7 C8 1.2(9) . .
C9 C6 C7 C8 -169.9(6) . .
C6 C7 C8 C3 2.6(10) . .
C4 C3 C8 C7 -4.1(10) . .
O1 C3 C8 C7 174.5(6) . .
Cd1 O5 C9 O4 -13.7(6) . .
Cd1 O5 C9 C6 161.0(5) . .
Cd1 O4 C9 O5 14.6(6) . .
Cd1 O4 C9 C6 -160.1(5) . .
C7 C6 C9 O5 24.4(9) . .
C5 C6 C9 O5 -146.7(6) . .
C7 C6 C9 O4 -160.7(6) . .
C5 C6 C9 O4 28.1(9) . .
C7 C6 C9 Cd1 121.3(14) . .
C5 C6 C9 Cd1 -49.9(17) . .
O9 Cd1 C9 O5 101.2(4) 1_556 .
O8 Cd1 C9 O5 -160.0(3) 2_765 .
O6 Cd1 C9 O5 -56.5(4) 2_665 .
O4 Cd1 C9 O5 -166.4(6) . .
O7 Cd1 C9 O5 0.5(4) 2_665 .
C18 Cd1 C9 O5 -30.3(4) 2_665 .
O9 Cd1 C9 O4 -92.5(4) 1_556 .
O8 Cd1 C9 O4 6.3(4) 2_765 .
O6 Cd1 C9 O4 109.9(4) 2_665 .
O7 Cd1 C9 O4 166.8(3) 2_665 .
O5 Cd1 C9 O4 166.4(6) . .
C18 Cd1 C9 O4 136.1(3) 2_665 .
O9 Cd1 C9 C6 -4.3(15) 1_556 .
O8 Cd1 C9 C6 94.5(15) 2_765 .
O6 Cd1 C9 C6 -161.9(15) 2_665 .
O4 Cd1 C9 C6 88.2(15) . .
O7 Cd1 C9 C6 -105.0(15) 2_665 .
O5 Cd1 C9 C6 -105.5(16) . .
C18 Cd1 C9 C6 -135.8(15) 2_665 .
C19 N1 C10 C11 -148.2(5) . .
C1 N1 C10 C11 81.9(6) . .
C12 O2 C11 C10 -176.0(5) . .
N1 C10 C11 O2 60.2(6) . .
C11 O2 C12 C13 10.0(8) . .
C11 O2 C12 C17 -169.0(5) . .
O2 C12 C13 C14 -178.1(6) . .
C17 C12 C13 C14 0.8(9) . .
C12 C13 C14 C15 1.2(9) . .
C13 C14 C15 C16 -2.4(9) . .
C13 C14 C15 C18 175.3(6) . .
C14 C15 C16 C17 1.7(9) . .
C18 C15 C16 C17 -176.0(5) . .
C15 C16 C17 C12 0.3(9) . .
O2 C12 C17 C16 177.5(5) . .
C13 C12 C17 C16 -1.5(9) . .
Cd1 O7 C18 O6 0.6(6) 2_665 .
Cd1 O7 C18 C15 179.0(5) 2_665 .
Cd1 O6 C18 O7 -0.6(6) 2_665 .
Cd1 O6 C18 C15 -179.0(5) 2_665 .
C14 C15 C18 O7 -159.6(6) . .
C16 C15 C18 O7 18.0(9) . .
C14 C15 C18 O6 18.8(8) . .
C16 C15 C18 O6 -163.6(6) . .
C14 C15 C18 Cd1 5(8) . 2_665
C16 C15 C18 Cd1 -178(100) . 2_665
C10 N1 C19 C20 86.2(6) . .
C1 N1 C19 C20 -144.2(5) . .
C21 O3 C20 C19 -162.3(5) . .
N1 C19 C20 O3 58.9(6) . .
C20 O3 C21 C26 -4.8(9) . .
C20 O3 C21 C22 174.5(5) . .
C26 C21 C22 C23 -0.1(9) . .
O3 C21 C22 C23 -179.4(5) . .
C21 C22 C23 C24 -0.5(10) . .
C22 C23 C24 C25 1.1(10) . .
C22 C23 C24 C27 -179.6(6) . .
C23 C24 C25 C26 -1.1(9) . .
C27 C24 C25 C26 179.5(6) . .
O3 C21 C26 C25 179.3(6) . .
C22 C21 C26 C25 0.1(9) . .
C24 C25 C26 C21 0.6(10) . .
Cd1 O9 C27 O8 6.5(8) 1_554 .
Cd1 O9 C27 C24 -174.6(4) 1_554 .
Cd1 O8 C27 O9 -98.5(6) 2_765 .
Cd1 O8 C27 C24 82.6(6) 2_765 .
C23 C24 C27 O9 -169.5(6) . .
C25 C24 C27 O9 9.9(8) . .
C23 C24 C27 O8 9.5(9) . .
C25 C24 C27 O8 -171.2(6) . .
