#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/05/7220552.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_7220552
loop_
_publ_author_name
'Maity, Kartik'
'Kundu, Tanay'
'Banerjee, Rahul'
'Biradha, Kumar'
_publ_section_title
;
 One-dimensional water cages with repeat units of (H2O)24resembling
 pagodane trapped in a 3D coordination polymer: proton conduction and
 tunable luminescence emission by adsorption of anionic dyes
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4439
_journal_paper_doi               10.1039/C5CE00969C
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C50 H56 Cd2 N8 O14'
_chemical_formula_weight         1217.83
_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
_audit_update_record
;
2015-04-06 deposited with the CCDC.
2015-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                104.922(4)
_cell_angle_beta                 109.154(5)
_cell_angle_gamma                95.153(4)
_cell_formula_units_Z            1
_cell_length_a                   10.1490(5)
_cell_length_b                   10.2936(5)
_cell_length_c                   13.6107(7)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      1.66
_cell_volume                     1274.01(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6915
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.909
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plates
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.450
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4698
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.450
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0373
_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)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0801
_reflns_number_gt                4305
_reflns_number_total             4698
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00969c2.cif
_cod_data_source_block           kk
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7220551--7220552.cif.
;
_cod_original_cell_volume        1274.01(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7220552
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 0.85253(3) 0.58322(3) 0.401141(19) 0.01348(9) Uani 1 1 d .
O101 O 0.9101(3) 0.8206(2) 0.40203(18) 0.0182(6) Uani 1 1 d .
O102 O 1.0570(3) 0.6783(2) 0.38540(18) 0.0153(5) Uani 1 1 d .
C100 C 1.0246(4) 0.7963(4) 0.3929(3) 0.0147(8) Uani 1 1 d .
C101 C 1.1286(4) 0.9097(4) 0.3911(3) 0.0219(9) Uani 1 1 d .
H10A H 1.2108 0.8752 0.3838 0.033 Uiso 1 1 calc R
H10B H 1.1568 0.9835 0.4580 0.033 Uiso 1 1 calc R
H10C H 1.0843 0.9423 0.3306 0.033 Uiso 1 1 calc R
O201 O 1.0069(3) 0.3614(3) 0.41303(18) 0.0208(6) Uani 1 1 d .
O202 O 0.7754(3) 0.3597(2) 0.36396(18) 0.0192(6) Uani 1 1 d .
C200 C 0.8796(4) 0.2991(4) 0.3782(2) 0.0149(8) Uani 1 1 d .
C201 C 0.8471(4) 0.1454(4) 0.3470(3) 0.0233(9) Uani 1 1 d .
H20A H 0.7463 0.1143 0.3222 0.035 Uiso 1 1 calc R
H20B H 0.8937 0.1167 0.4093 0.035 Uiso 1 1 calc R
H20C H 0.8805 0.1071 0.2895 0.035 Uiso 1 1 calc R
N11A N 0.6665(3) 0.6357(3) 0.4543(2) 0.0134(6) Uani 1 1 d .
N12A N 0.2741(3) 0.5450(3) 0.3461(2) 0.0135(6) Uani 1 1 d .
H12A H 0.2099 0.5800 0.3666 0.016 Uiso 1 1 calc R
C11A C 0.4156(4) 0.6043(3) 0.4138(3) 0.0131(8) Uani 1 1 d .
C12A C 0.5332(4) 0.5736(3) 0.3883(3) 0.0135(8) Uani 1 1 d .
H12B H 0.5189 0.5072 0.3229 0.016 Uiso 1 1 calc R
C13A C 0.6879(4) 0.7312(4) 0.5495(3) 0.0167(8) Uani 1 1 d .
H13A H 0.7804 0.7741 0.5955 0.020 Uiso 1 1 calc R
C14A C 0.5764(4) 0.7676(4) 0.5812(3) 0.0180(8) Uani 1 1 d .
H14A H 0.5936 0.8341 0.6472 0.022 Uiso 1 1 calc R
C15A C 0.4392(4) 0.7033(3) 0.5131(3) 0.0156(8) Uani 1 1 d .
H15A H 0.3630 0.7258 0.5331 0.019 Uiso 1 1 calc R
O21A O 0.3059(3) 0.3756(2) 0.21536(17) 0.0169(6) Uani 1 1 d .
C21A C 0.2266(4) 0.4390(4) 0.2524(3) 0.0149(8) Uani 1 1 d .
C22A C 0.0666(4) 0.4056(3) 0.1924(3) 0.0149(8) Uani 1 1 d .
H22A H 0.0328 0.3076 0.1706 0.018 Uiso 1 1 calc .
H22B H 0.0205 0.4504 0.2404 0.018 Uiso 1 1 calc .
C23A C 0.0300(4) 0.4543(3) 0.0926(3) 0.0132(8) Uani 1 1 d .
C24A C -0.0172(4) 0.3609(3) -0.0122(3) 0.0140(8) Uani 1 1 d .
H24A H -0.0289 0.2674 -0.0210 0.017 Uiso 1 1 calc R
C25A C 0.0467(4) 0.5939(3) 0.1034(3) 0.0140(8) Uani 1 1 d .
H25A H 0.0781 0.6574 0.1726 0.017 Uiso 1 1 calc R
N11B N 0.7302(3) 0.5333(3) 0.2035(2) 0.0160(7) Uani 1 1 d .
N12B N 0.6950(3) 0.7177(3) -0.0009(2) 0.0162(7) Uani 1 1 d .
H12C H 0.7103 0.6984 -0.0611 0.019 Uiso 1 1 calc R
C11B C 0.6919(4) 0.6102(4) 0.0462(3) 0.0150(8) Uani 1 1 d .
C12B C 0.7290(4) 0.6353(4) 0.1584(3) 0.0160(8) Uani 1 1 d .
H12D H 0.7537 0.7255 0.2035 0.019 Uiso 1 1 calc R
C13B C 0.6928(4) 0.4030(4) 0.1368(3) 0.0175(8) Uani 1 1 d .
H13B H 0.6908 0.3319 0.1671 0.021 Uiso 1 1 calc R
C14B C 0.6572(4) 0.3713(4) 0.0253(3) 0.0176(8) Uani 1 1 d .
H14B H 0.6338 0.2805 -0.0183 0.021 Uiso 1 1 calc R
C15B C 0.6568(4) 0.4758(4) -0.0205(3) 0.0169(8) Uani 1 1 d .
H15B H 0.6333 0.4565 -0.0955 0.020 Uiso 1 1 calc R
O21B O 0.6471(3) 0.8877(2) 0.11998(19) 0.0243(6) Uani 1 1 d .
C21B C 0.6767(4) 0.8473(4) 0.0379(3) 0.0186(8) Uani 1 1 d .
C22B C 0.7006(4) 0.9415(4) -0.0269(3) 0.0211(9) Uani 1 1 d .
H22C H 0.6437 0.8986 -0.1036 0.025 Uiso 1 1 calc .
H22D H 0.6698 1.0265 -0.0025 0.025 Uiso 1 1 calc .
C23B C 0.8551(4) 0.9725(3) -0.0130(3) 0.0170(8) Uani 1 1 d .
C24B C 0.8963(4) 0.9666(4) -0.1020(3) 0.0196(9) Uani 1 1 d .
H24B H 0.8268 0.9438 -0.1715 0.024 Uiso 1 1 calc R
C25B C 0.9626(4) 1.0063(4) 0.0896(3) 0.0208(9) Uani 1 1 d .
H25B H 0.9388 1.0106 0.1506 0.025 Uiso 1 1 calc R
O1M O 0.5299(3) 0.0423(3) 0.7624(2) 0.0362(8) Uani 1 1 d .
C1M C 0.5044(6) 0.1325(5) 0.6966(4) 0.0451(13) Uani 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'
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
O202 Cd1 N11A 91.27(9) . .
O202 Cd1 O102 125.27(9) . .
N11A Cd1 O102 143.41(9) . .
O202 Cd1 O201 100.05(8) . 2_766
N11A Cd1 O201 87.45(9) . 2_766
O102 Cd1 O201 84.52(8) . 2_766
O202 Cd1 N11B 83.04(9) . .
N11A Cd1 N11B 98.25(10) . .
O102 Cd1 N11B 89.03(9) . .
O201 Cd1 N11B 173.50(9) 2_766 .
O202 Cd1 O101 168.25(8) . .
N11A Cd1 O101 89.74(9) . .
O102 Cd1 O101 55.00(8) . .
O201 Cd1 O101 91.69(8) 2_766 .
N11B Cd1 O101 85.23(9) . .
O202 Cd1 C100 151.72(10) . .
N11A Cd1 C100 116.42(10) . .
O102 Cd1 C100 27.75(9) . .
O201 Cd1 C100 87.50(9) 2_766 .
N11B Cd1 C100 87.15(9) . .
O101 Cd1 C100 27.26(9) . .
C100 O101 Cd1 88.5(2) . .
C100 O102 Cd1 94.6(2) . .
O101 C100 O102 121.9(3) . .
O101 C100 C101 119.4(3) . .
O102 C100 C101 118.8(3) . .
O101 C100 Cd1 64.22(18) . .
O102 C100 Cd1 57.66(17) . .
C101 C100 Cd1 176.0(3) . .
C100 C101 H10A 109.5 . .
C100 C101 H10B 109.5 . .
H10A C101 H10B 109.5 . .
C100 C101 H10C 109.5 . .
H10A C101 H10C 109.5 . .
H10B C101 H10C 109.5 . .
C200 O201 Cd1 119.9(2) . 2_766
C200 O202 Cd1 109.6(2) . .
O201 C200 O202 122.9(3) . .
O201 C200 C201 119.8(3) . .
O202 C200 C201 117.2(3) . .
C200 C201 H20A 109.5 . .
C200 C201 H20B 109.5 . .
H20A C201 H20B 109.5 . .
C200 C201 H20C 109.5 . .
H20A C201 H20C 109.5 . .
H20B C201 H20C 109.5 . .
C12A N11A C13A 118.9(3) . .
C12A N11A Cd1 119.8(2) . .
C13A N11A Cd1 121.3(2) . .
C21A N12A C11A 127.6(3) . .
C21A N12A H12A 116.2 . .
C11A N12A H12A 116.2 . .
C12A C11A N12A 124.7(3) . .
C12A C11A C15A 117.9(3) . .
N12A C11A C15A 117.4(3) . .
N11A C12A C11A 122.7(3) . .
N11A C12A H12B 118.7 . .
C11A C12A H12B 118.7 . .
N11A C13A C14A 122.1(3) . .
N11A C13A H13A 119.0 . .
C14A C13A H13A 119.0 . .
C15A C14A C13A 118.8(3) . .
C15A C14A H14A 120.6 . .
C13A C14A H14A 120.6 . .
C14A C15A C11A 119.7(3) . .
C14A C15A H15A 120.2 . .
C11A C15A H15A 120.2 . .
O21A C21A N12A 123.4(3) . .
O21A C21A C22A 121.5(3) . .
N12A C21A C22A 115.1(3) . .
C23A C22A C21A 109.4(3) . .
C23A C22A H22A 109.8 . .
C21A C22A H22A 109.8 . .
C23A C22A H22B 109.8 . .
C21A C22A H22B 109.8 . .
H22A C22A H22B 108.2 . .
C25A C23A C24A 118.5(3) . .
C25A C23A C22A 120.6(3) . .
C24A C23A C22A 120.8(3) . .
C23A C24A C25A 120.6(3) . 2_565
C23A C24A H24A 119.7 . .
C25A C24A H24A 119.7 2_565 .
C23A C25A C24A 120.9(3) . 2_565
C23A C25A H25A 119.6 . .
C24A C25A H25A 119.6 2_565 .
C13B N11B C12B 118.2(3) . .
C13B N11B Cd1 120.5(2) . .
C12B N11B Cd1 119.6(2) . .
C21B N12B C11B 127.5(3) . .
C21B N12B H12C 116.2 . .
C11B N12B H12C 116.2 . .
C15B C11B C12B 118.8(3) . .
C15B C11B N12B 119.1(3) . .
C12B C11B N12B 122.1(3) . .
N11B C12B C11B 122.1(3) . .
N11B C12B H12D 118.9 . .
C11B C12B H12D 118.9 . .
N11B C13B C14B 122.5(3) . .
N11B C13B H13B 118.7 . .
C14B C13B H13B 118.7 . .
C15B C14B C13B 119.1(3) . .
C15B C14B H14B 120.4 . .
C13B C14B H14B 120.4 . .
C14B C15B C11B 119.2(3) . .
C14B C15B H15B 120.4 . .
C11B C15B H15B 120.4 . .
O21B C21B N12B 123.6(3) . .
O21B C21B C22B 122.2(3) . .
N12B C21B C22B 114.2(3) . .
C23B C22B C21B 111.5(3) . .
C23B C22B H22C 109.3 . .
C21B C22B H22C 109.3 . .
C23B C22B H22D 109.3 . .
C21B C22B H22D 109.3 . .
H22C C22B H22D 108.0 . .
C24B C23B C25B 117.3(3) . .
C24B C23B C22B 121.6(3) . .
C25B C23B C22B 121.1(3) . .
C25B C24B C23B 121.7(3) 2_775 .
C25B C24B H24B 119.2 2_775 .
C23B C24B H24B 119.2 . .
C24B C25B C23B 121.0(3) 2_775 .
C24B C25B H25B 119.5 2_775 .
C23B C25B H25B 119.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O202 2.232(2) .
Cd1 N11A 2.293(3) .
Cd1 O102 2.312(2) .
Cd1 O201 2.346(2) 2_766
Cd1 N11B 2.454(3) .
Cd1 O101 2.457(2) .
Cd1 C100 2.728(4) .
O101 C100 1.250(4) .
O102 C100 1.274(4) .
C100 C101 1.512(5) .
C101 H10A 0.9600 .
C101 H10B 0.9600 .
C101 H10C 0.9600 .
O201 C200 1.264(4) .
O201 Cd1 2.346(2) 2_766
O202 C200 1.261(4) .
C200 C201 1.504(5) .
C201 H20A 0.9600 .
C201 H20B 0.9600 .
C201 H20C 0.9600 .
N11A C12A 1.341(4) .
N11A C13A 1.347(4) .
N12A C21A 1.355(4) .
N12A C11A 1.403(4) .
N12A H12A 0.8600 .
C11A C12A 1.388(5) .
C11A C15A 1.399(4) .
C12A H12B 0.9300 .
C13A C14A 1.385(5) .
C13A H13A 0.9300 .
C14A C15A 1.381(5) .
C14A H14A 0.9300 .
C15A H15A 0.9300 .
O21A C21A 1.232(4) .
C21A C22A 1.519(5) .
C22A C23A 1.513(4) .
C22A H22A 0.9700 .
C22A H22B 0.9700 .
C23A C25A 1.394(5) .
C23A C24A 1.397(4) .
C24A C25A 1.388(4) 2_565
C24A H24A 0.9300 .
C25A C24A 1.388(4) 2_565
C25A H25A 0.9300 .
N11B C13B 1.350(4) .
N11B C12B 1.345(4) .
N12B C21B 1.357(4) .
N12B C11B 1.417(4) .
N12B H12C 0.8600 .
C11B C15B 1.385(5) .
C11B C12B 1.393(4) .
C12B H12D 0.9300 .
C13B C14B 1.380(5) .
C13B H13B 0.9300 .
C14B C15B 1.375(5) .
C14B H14B 0.9300 .
C15B H15B 0.9300 .
O21B C21B 1.231(4) .
C21B C22B 1.521(5) .
C22B C23B 1.511(5) .
C22B H22C 0.9700 .
C22B H22D 0.9700 .
C23B C24B 1.394(5) .
C23B C25B 1.393(5) .
C24B C25B 1.380(5) 2_775
C24B H24B 0.9300 .
C25B C24B 1.380(5) 2_775
C25B H25B 0.9300 .
O1M C1M 1.432(4) .
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
O202 Cd1 O101 C100 -96.3(5) . .
N11A Cd1 O101 C100 168.66(19) . .
O102 Cd1 O101 C100 -0.89(17) . .
O201 Cd1 O101 C100 81.22(19) 2_766 .
N11B Cd1 O101 C100 -93.04(19) . .
O202 Cd1 O102 C100 166.49(17) . .
N11A Cd1 O102 C100 -16.9(3) . .
O201 Cd1 O102 C100 -95.06(19) 2_766 .
N11B Cd1 O102 C100 85.73(19) . .
O101 Cd1 O102 C100 0.87(17) . .
Cd1 O101 C100 O102 1.6(3) . .
Cd1 O101 C100 C101 -178.2(3) . .
Cd1 O102 C100 O101 -1.7(3) . .
Cd1 O102 C100 C101 178.1(3) . .
O202 Cd1 C100 O101 154.71(18) . .
N11A Cd1 C100 O101 -12.7(2) . .
O102 Cd1 C100 O101 178.4(3) . .
O201 Cd1 C100 O101 -98.59(19) 2_766 .
N11B Cd1 C100 O101 85.11(19) . .
O202 Cd1 C100 O102 -23.7(3) . .
N11A Cd1 C100 O102 168.87(17) . .
O201 Cd1 C100 O102 82.97(18) 2_766 .
N11B Cd1 C100 O102 -93.33(19) . .
O101 Cd1 C100 O102 -178.4(3) . .
O202 Cd1 C100 C101 -49(4) . .
N11A Cd1 C100 C101 143(3) . .
O102 Cd1 C100 C101 -26(3) . .
O201 Cd1 C100 C101 57(3) 2_766 .
N11B Cd1 C100 C101 -119(3) . .
O101 Cd1 C100 C101 156(4) . .
N11A Cd1 O202 C200 -150.5(2) . .
O102 Cd1 O202 C200 27.5(2) . .
O201 Cd1 O202 C200 -62.9(2) 2_766 .
N11B Cd1 O202 C200 111.3(2) . .
O101 Cd1 O202 C200 114.6(4) . .
C100 Cd1 O202 C200 40.8(3) . .
Cd1 O201 C200 O202 97.4(3) 2_766 .
Cd1 O201 C200 C201 -85.4(3) 2_766 .
Cd1 O202 C200 O201 2.9(4) . .
Cd1 O202 C200 C201 -174.5(2) . .
O202 Cd1 N11A C12A -51.3(2) . .
O102 Cd1 N11A C12A 131.4(2) . .
O201 Cd1 N11A C12A -151.3(2) 2_766 .
N11B Cd1 N11A C12A 31.8(2) . .
O101 Cd1 N11A C12A 117.0(2) . .
C100 Cd1 N11A C12A 122.8(2) . .
O202 Cd1 N11A C13A 130.7(3) . .
O102 Cd1 N11A C13A -46.6(3) . .
O201 Cd1 N11A C13A 30.6(3) 2_766 .
N11B Cd1 N11A C13A -146.2(2) . .
O101 Cd1 N11A C13A -61.1(3) . .
C100 Cd1 N11A C13A -55.3(3) . .
C21A N12A C11A C12A 8.1(5) . .
C21A N12A C11A C15A -173.1(3) . .
C13A N11A C12A C11A 0.5(5) . .
Cd1 N11A C12A C11A -177.6(2) . .
N12A C11A C12A N11A 178.1(3) . .
C15A C11A C12A N11A -0.7(5) . .
C12A N11A C13A C14A -0.3(5) . .
Cd1 N11A C13A C14A 177.8(2) . .
N11A C13A C14A C15A 0.3(5) . .
C13A C14A C15A C11A -0.5(5) . .
C12A C11A C15A C14A 0.7(5) . .
N12A C11A C15A C14A -178.2(3) . .
C11A N12A C21A O21A 2.8(5) . .
C11A N12A C21A C22A -175.2(3) . .
O21A C21A C22A C23A -72.3(4) . .
N12A C21A C22A C23A 105.8(3) . .
C21A C22A C23A C25A -69.8(4) . .
C21A C22A C23A C24A 108.3(4) . .
C25A C23A C24A C25A -0.1(6) . 2_565
C22A C23A C24A C25A -178.1(3) . 2_565
C24A C23A C25A C24A 0.1(6) . 2_565
C22A C23A C25A C24A 178.1(3) . 2_565
O202 Cd1 N11B C13B -16.1(3) . .
N11A Cd1 N11B C13B -106.4(3) . .
O102 Cd1 N11B C13B 109.6(3) . .
O201 Cd1 N11B C13B 102.6(8) 2_766 .
O101 Cd1 N11B C13B 164.6(3) . .
C100 Cd1 N11B C13B 137.3(3) . .
O202 Cd1 N11B C12B 179.1(3) . .
N11A Cd1 N11B C12B 88.8(3) . .
O102 Cd1 N11B C12B -55.2(3) . .
O201 Cd1 N11B C12B -62.2(9) 2_766 .
O101 Cd1 N11B C12B -0.3(3) . .
C100 Cd1 N11B C12B -27.5(3) . .
C21B N12B C11B C15B 154.7(4) . .
C21B N12B C11B C12B -28.1(5) . .
C13B N11B C12B C11B -0.6(5) . .
Cd1 N11B C12B C11B 164.6(3) . .
C15B C11B C12B N11B -0.8(5) . .
N12B C11B C12B N11B -177.9(3) . .
C12B N11B C13B C14B 1.7(5) . .
Cd1 N11B C13B C14B -163.3(3) . .
N11B C13B C14B C15B -1.4(6) . .
C13B C14B C15B C11B -0.1(5) . .
C12B C11B C15B C14B 1.1(5) . .
N12B C11B C15B C14B 178.4(3) . .
C11B N12B C21B O21B -3.7(6) . .
C11B N12B C21B C22B 174.4(3) . .
O21B C21B C22B C23B 109.2(4) . .
N12B C21B C22B C23B -68.9(4) . .
C21B C22B C23B C24B 134.2(3) . .
C21B C22B C23B C25B -44.8(5) . .
C25B C23B C24B C25B -0.4(6) . 2_775
C22B C23B C24B C25B -179.4(3) . 2_775
C24B C23B C25B C24B 0.3(6) . 2_775
C22B C23B C25B C24B 179.5(3) . 2_775
