#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/59/4505993.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_4505993
loop_
_publ_author_name
'Niu, Dan'
'Yang, Jin'
'Guo, Jiao'
'Kan, Wei-Qiu'
'Song, Shu-Yan'
'Du, Peng'
'Ma, Jian-Fang'
_publ_section_title
;
 Syntheses, Structures, and Photoluminescent Properties of 12 New
 Metal--Organic Frameworks Constructed by a Flexible Dicarboxylate and
 Various N-Donor Ligands
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2397
_journal_paper_doi               10.1021/cg3000526
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C33 H22 Cd N2 O5'
_chemical_formula_sum            'C33 H22 Cd N2 O5'
_chemical_formula_weight         638.93
_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                103.803(5)
_cell_angle_beta                 105.730(6)
_cell_angle_gamma                95.165(6)
_cell_formula_units_Z            2
_cell_length_a                   10.1491(7)
_cell_length_b                   11.2091(7)
_cell_length_c                   12.6834(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1330.15(16)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.1257
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8316
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_T_max  0.8736
_exptl_absorpt_correction_T_min  0.8455
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.641
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4677
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.646
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0305
_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)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0361
_refine_ls_wR_factor_ref         0.0381
_reflns_number_gt                3067
_reflns_number_total             4677
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg3000526_si_002.cif
_cod_data_source_block           Compound-3
_cod_original_cell_volume        1330.15(14)
_cod_original_sg_symbol_Hall     -p1
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4505993
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 0.57766(2) -0.13346(3) 0.51121(2) 0.02780(7) Uani 1 1 d .
C1 C 0.3165(3) -0.1205(3) 0.2950(3) 0.0335(8) Uani 1 1 d U
C2 C 0.2193(3) -0.2026(3) 0.1831(2) 0.0274(8) Uani 1 1 d .
C3 C 0.2623(3) -0.3052(3) 0.1253(2) 0.0349(8) Uani 1 1 d .
H3 H 0.3505 -0.3227 0.1546 0.042 Uiso 1 1 calc R
C4 C 0.1728(3) -0.3822(3) 0.0226(3) 0.0408(9) Uani 1 1 d .
H4 H 0.2020 -0.4498 -0.0180 0.049 Uiso 1 1 calc R
C5 C 0.0418(3) -0.3578(3) -0.0181(2) 0.0349(8) Uani 1 1 d .
H5 H -0.0182 -0.4100 -0.0859 0.042 Uiso 1 1 calc R
C6 C -0.0022(3) -0.2571(3) 0.0399(2) 0.0337(8) Uani 1 1 d .
C7 C 0.0872(3) -0.1775(3) 0.1408(2) 0.0307(8) Uani 1 1 d .
H7 H 0.0585 -0.1082 0.1793 0.037 Uiso 1 1 calc R
C8 C -0.1824(3) -0.1331(3) 0.0399(3) 0.0420(9) Uani 1 1 d .
H8A H -0.1221 -0.0610 0.0398 0.050 Uiso 1 1 calc R
H8B H -0.1793 -0.1279 0.1180 0.050 Uiso 1 1 calc R
C9 C -0.3285(3) -0.1356(3) -0.0304(2) 0.0335(8) Uani 1 1 d .
C10 C -0.3604(3) -0.0444(3) -0.0838(2) 0.0365(9) Uani 1 1 d .
H10 H -0.2904 0.0193 -0.0766 0.044 Uiso 1 1 calc R
C11 C -0.4946(3) -0.0449(3) -0.1482(2) 0.0323(8) Uani 1 1 d .
H11 H -0.5140 0.0195 -0.1815 0.039 Uiso 1 1 calc R
C12 C -0.6001(3) -0.1407(3) -0.1634(2) 0.0290(8) Uani 1 1 d .
C13 C -0.5688(3) -0.2316(3) -0.1090(3) 0.0387(9) Uani 1 1 d .
H13 H -0.6385 -0.2957 -0.1168 0.046 Uiso 1 1 calc R
C14 C -0.4340(3) -0.2289(3) -0.0425(2) 0.0408(9) Uani 1 1 d .
H14 H -0.4150 -0.2907 -0.0057 0.049 Uiso 1 1 calc R
C15 C -0.7461(3) -0.1411(3) -0.2313(2) 0.0303(8) Uani 1 1 d .
C16 C -0.8529(3) -0.1731(3) -0.1886(2) 0.0378(9) Uani 1 1 d .
H16 H -0.8313 -0.1966 -0.1212 0.045 Uiso 1 1 calc R
C17 C -0.9896(3) -0.1708(3) -0.2429(3) 0.0441(10) Uani 1 1 d .
H17 H -1.0591 -0.1929 -0.2127 0.053 Uiso 1 1 calc R
C18 C -1.0221(3) -0.1357(3) -0.3419(3) 0.0485(10) Uani 1 1 d .
H18 H -1.1140 -0.1336 -0.3792 0.058 Uiso 1 1 calc R
C19 C -0.9191(3) -0.1036(3) -0.3866(3) 0.0376(8) Uani 1 1 d .
H19 H -0.9418 -0.0787 -0.4532 0.045 Uiso 1 1 calc R
C20 C -0.7810(3) -0.1081(3) -0.3328(2) 0.0277(8) Uani 1 1 d .
C21 C -0.6781(3) -0.0807(3) -0.3963(2) 0.0333(8) Uani 1 1 d .
C22 C 0.7270(4) -0.2587(3) 0.3094(3) 0.0638(11) Uani 1 1 d .
H22 H 0.7017 -0.1908 0.2832 0.077 Uiso 1 1 calc R
C23 C 0.7979(4) -0.3384(4) 0.2519(3) 0.0777(13) Uani 1 1 d .
H23 H 0.8198 -0.3234 0.1891 0.093 Uiso 1 1 calc R
C24 C 0.8348(4) -0.4386(4) 0.2887(3) 0.0622(11) Uani 1 1 d .
H24 H 0.8826 -0.4923 0.2513 0.075 Uiso 1 1 calc R
C25 C 0.8012(3) -0.4609(3) 0.3819(3) 0.0417(9) Uani 1 1 d .
C26 C 0.8347(3) -0.5644(3) 0.4244(3) 0.0510(11) Uani 1 1 d .
H26 H 0.8838 -0.6197 0.3902 0.061 Uiso 1 1 calc R
C27 C 0.7963(3) -0.5836(3) 0.5135(3) 0.0501(10) Uani 1 1 d .
H27 H 0.8165 -0.6534 0.5383 0.060 Uiso 1 1 calc R
C28 C 0.7253(3) -0.4986(3) 0.5701(3) 0.0417(7) Uani 1 1 d U
C29 C 0.6840(3) -0.5151(3) 0.6621(3) 0.0473(7) Uani 1 1 d U
H29 H 0.7007 -0.5849 0.6880 0.057 Uiso 1 1 calc R
C30 C 0.6192(4) -0.4294(3) 0.7141(3) 0.0579(11) Uani 1 1 d .
H30 H 0.5920 -0.4394 0.7762 0.070 Uiso 1 1 calc R
C31 C 0.5937(3) -0.3256(3) 0.6733(3) 0.0469(9) Uani 1 1 d .
H31 H 0.5502 -0.2670 0.7103 0.056 Uiso 1 1 calc R
C32 C 0.6933(3) -0.3936(3) 0.5325(3) 0.0298(8) Uani 1 1 d .
C33 C 0.7293(3) -0.3756(3) 0.4344(3) 0.0329(8) Uani 1 1 d .
N1 N 0.6286(2) -0.3069(2) 0.5844(2) 0.0338(7) Uani 1 1 d .
N2 N 0.6938(3) -0.2748(2) 0.3998(2) 0.0401(7) Uani 1 1 d .
O1 O 0.4096(2) -0.1696(2) 0.34607(17) 0.0550(7) Uani 1 1 d U
O2 O 0.29616(19) -0.0103(2) 0.32532(16) 0.0438(6) Uani 1 1 d .
O3 O -0.13693(19) -0.2439(2) -0.00753(17) 0.0483(6) Uani 1 1 d .
O4 O -0.59250(19) -0.1510(2) -0.40561(17) 0.0421(6) Uani 1 1 d .
O5 O -0.6934(2) 0.0099(2) -0.4358(2) 0.0593(7) 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'
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
O1 Cd1 O2 145.94(8) . 2_656
O1 Cd1 O4 87.37(8) . 1_656
O2 Cd1 O4 87.46(7) 2_656 1_656
O1 Cd1 O5 84.13(9) . 2
O2 Cd1 O5 81.31(8) 2_656 2
O4 Cd1 O5 145.48(8) 1_656 2
O1 Cd1 N1 117.71(8) . .
O2 Cd1 N1 94.31(8) 2_656 .
O4 Cd1 N1 79.42(9) 1_656 .
O5 Cd1 N1 133.68(9) 2 .
O1 Cd1 N2 85.01(9) . .
O2 Cd1 N2 120.22(8) 2_656 .
O4 Cd1 N2 137.20(8) 1_656 .
O5 Cd1 N2 75.26(9) 2 .
N1 Cd1 N2 67.42(9) . .
O1 C1 O2 127.2(3) . .
O1 C1 C2 115.9(3) . .
O2 C1 C2 116.9(3) . .
C3 C2 C7 120.3(3) . .
C3 C2 C1 119.3(3) . .
C7 C2 C1 120.4(3) . .
C2 C3 C4 119.7(3) . .
C2 C3 H3 120.2 . .
C4 C3 H3 120.2 . .
C5 C4 C3 119.7(3) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
C4 C5 C6 120.8(3) . .
C4 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
O3 C6 C5 115.6(3) . .
O3 C6 C7 124.3(3) . .
C5 C6 C7 120.1(3) . .
C2 C7 C6 119.3(3) . .
C2 C7 H7 120.3 . .
C6 C7 H7 120.3 . .
O3 C8 C9 108.5(2) . .
O3 C8 H8A 110.0 . .
C9 C8 H8A 110.0 . .
O3 C8 H8B 110.0 . .
C9 C8 H8B 110.0 . .
H8A C8 H8B 108.4 . .
C10 C9 C14 118.2(3) . .
C10 C9 C8 120.8(3) . .
C14 C9 C8 121.1(3) . .
C9 C10 C11 121.4(3) . .
C9 C10 H10 119.3 . .
C11 C10 H10 119.3 . .
C10 C11 C12 120.5(3) . .
C10 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
C13 C12 C11 118.1(3) . .
C13 C12 C15 120.8(2) . .
C11 C12 C15 121.0(3) . .
C12 C13 C14 120.9(3) . .
C12 C13 H13 119.5 . .
C14 C13 H13 119.5 . .
C9 C14 C13 120.8(3) . .
C9 C14 H14 119.6 . .
C13 C14 H14 119.6 . .
C20 C15 C16 118.0(3) . .
C20 C15 C12 123.8(2) . .
C16 C15 C12 118.2(3) . .
C17 C16 C15 122.1(3) . .
C17 C16 H16 118.9 . .
C15 C16 H16 118.9 . .
C18 C17 C16 119.2(3) . .
C18 C17 H17 120.4 . .
C16 C17 H17 120.4 . .
C17 C18 C19 120.2(3) . .
C17 C18 H18 119.9 . .
C19 C18 H18 119.9 . .
C18 C19 C20 120.6(3) . .
C18 C19 H19 119.7 . .
C20 C19 H19 119.7 . .
C15 C20 C19 119.8(3) . .
C15 C20 C21 124.6(3) . .
C19 C20 C21 115.5(3) . .
O4 C21 O5 126.9(3) . .
O4 C21 C20 118.1(3) . .
O5 C21 C20 114.9(3) . .
N2 C22 C23 123.2(4) . .
N2 C22 H22 118.4 . .
C23 C22 H22 118.4 . .
C24 C23 C22 119.1(4) . .
C24 C23 H23 120.4 . .
C22 C23 H23 120.4 . .
C23 C24 C25 120.1(4) . .
C23 C24 H24 119.9 . .
C25 C24 H24 119.9 . .
C24 C25 C33 116.8(4) . .
C24 C25 C26 123.3(4) . .
C33 C25 C26 119.9(3) . .
C27 C26 C25 120.9(4) . .
C27 C26 H26 119.5 . .
C25 C26 H26 119.5 . .
C26 C27 C28 120.9(3) . .
C26 C27 H27 119.5 . .
C28 C27 H27 119.5 . .
C29 C28 C32 117.4(3) . .
C29 C28 C27 122.7(3) . .
C32 C28 C27 119.9(3) . .
C30 C29 C28 119.9(3) . .
C30 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
C29 C30 C31 119.3(3) . .
C29 C30 H30 120.4 . .
C31 C30 H30 120.4 . .
N1 C31 C30 123.2(3) . .
N1 C31 H31 118.4 . .
C30 C31 H31 118.4 . .
N1 C32 C28 123.0(3) . .
N1 C32 C33 117.7(3) . .
C28 C32 C33 119.3(3) . .
N2 C33 C25 123.7(3) . .
N2 C33 C32 117.2(3) . .
C25 C33 C32 119.0(3) . .
C31 N1 C32 117.2(3) . .
C31 N1 Cd1 123.0(2) . .
C32 N1 Cd1 119.8(2) . .
C22 N2 C33 117.0(3) . .
C22 N2 Cd1 125.2(3) . .
C33 N2 Cd1 117.7(2) . .
C1 O1 Cd1 141.4(2) . .
C1 O2 Cd1 125.1(2) . 2_656
C6 O3 C8 118.0(2) . .
C21 O4 Cd1 127.0(2) . 1_454
C21 O5 Cd1 139.2(2) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.235(2) .
Cd1 O2 2.2652(18) 2_656
Cd1 O4 2.2715(19) 1_656
Cd1 O5 2.272(2) 2
Cd1 N1 2.385(3) .
Cd1 N2 2.463(3) .
C1 O1 1.244(4) .
C1 O2 1.255(4) .
C1 C2 1.513(4) .
C2 C3 1.383(4) .
C2 C7 1.383(4) .
C3 C4 1.396(3) .
C3 H3 0.9300 .
C4 C5 1.367(4) .
C4 H4 0.9300 .
C5 C6 1.374(4) .
C5 H5 0.9300 .
C6 O3 1.373(3) .
C6 C7 1.392(3) .
C7 H7 0.9300 .
C8 O3 1.419(3) .
C8 C9 1.503(4) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.372(4) .
C9 C14 1.377(3) .
C10 C11 1.383(4) .
C10 H10 0.9300 .
C11 C12 1.385(3) .
C11 H11 0.9300 .
C12 C13 1.375(4) .
C12 C15 1.497(4) .
C13 C14 1.392(4) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C20 1.388(4) .
C15 C16 1.392(3) .
C16 C17 1.377(4) .
C16 H16 0.9300 .
C17 C18 1.370(4) .
C17 H17 0.9300 .
C18 C19 1.376(4) .
C18 H18 0.9300 .
C19 C20 1.394(4) .
C19 H19 0.9300 .
C20 C21 1.533(4) .
C21 O4 1.234(4) .
C21 O5 1.240(4) .
C22 N2 1.326(4) .
C22 C23 1.392(5) .
C22 H22 0.9300 .
C23 C24 1.360(5) .
C23 H23 0.9300 .
C24 C25 1.385(4) .
C24 H24 0.9300 .
C25 C33 1.406(4) .
C25 C26 1.423(5) .
C26 C27 1.347(4) .
C26 H26 0.9300 .
C27 C28 1.421(4) .
C27 H27 0.9300 .
C28 C29 1.388(4) .
C28 C32 1.405(4) .
C29 C30 1.356(4) .
C29 H29 0.9300 .
C30 C31 1.398(4) .
C30 H30 0.9300 .
C31 N1 1.325(4) .
C31 H31 0.9300 .
C32 N1 1.361(4) .
C32 C33 1.440(4) .
C33 N2 1.350(4) .
O2 Cd1 2.2652(18) 2_656
O4 Cd1 2.2715(19) 1_454
O5 Cd1 2.272(2) 2
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
O1 C1 C2 C3 -22.0(4) . .
O2 C1 C2 C3 156.9(3) . .
O1 C1 C2 C7 156.0(3) . .
O2 C1 C2 C7 -25.1(4) . .
C7 C2 C3 C4 1.3(4) . .
C1 C2 C3 C4 179.3(2) . .
C2 C3 C4 C5 -2.0(4) . .
C3 C4 C5 C6 1.0(5) . .
C4 C5 C6 O3 -178.3(3) . .
C4 C5 C6 C7 0.7(5) . .
C3 C2 C7 C6 0.5(4) . .
C1 C2 C7 C6 -177.5(2) . .
O3 C6 C7 C2 177.4(3) . .
C5 C6 C7 C2 -1.5(4) . .
O3 C8 C9 C10 -120.2(3) . .
O3 C8 C9 C14 60.2(4) . .
C14 C9 C10 C11 0.0(5) . .
C8 C9 C10 C11 -179.6(3) . .
C9 C10 C11 C12 -2.1(4) . .
C10 C11 C12 C13 2.7(4) . .
C10 C11 C12 C15 179.0(3) . .
C11 C12 C13 C14 -1.4(4) . .
C15 C12 C13 C14 -177.6(2) . .
C10 C9 C14 C13 1.3(4) . .
C8 C9 C14 C13 -179.1(3) . .
C12 C13 C14 C9 -0.6(5) . .
C13 C12 C15 C20 -142.2(3) . .
C11 C12 C15 C20 41.7(4) . .
C13 C12 C15 C16 39.8(4) . .
C11 C12 C15 C16 -136.4(3) . .
C20 C15 C16 C17 -1.0(4) . .
C12 C15 C16 C17 177.2(3) . .
C15 C16 C17 C18 -0.2(5) . .
C16 C17 C18 C19 0.2(5) . .
C17 C18 C19 C20 1.0(5) . .
C16 C15 C20 C19 2.2(4) . .
C12 C15 C20 C19 -175.9(3) . .
C16 C15 C20 C21 -174.8(3) . .
C12 C15 C20 C21 7.1(4) . .
C18 C19 C20 C15 -2.2(4) . .
C18 C19 C20 C21 175.1(3) . .
C15 C20 C21 O4 43.7(4) . .
C19 C20 C21 O4 -133.5(3) . .
C15 C20 C21 O5 -138.2(3) . .
C19 C20 C21 O5 44.7(4) . .
N2 C22 C23 C24 0.5(6) . .
C22 C23 C24 C25 0.4(6) . .
C23 C24 C25 C33 -0.2(5) . .
C23 C24 C25 C26 179.2(3) . .
C24 C25 C26 C27 -178.2(3) . .
C33 C25 C26 C27 1.2(5) . .
C25 C26 C27 C28 -2.2(5) . .
C26 C27 C28 C29 180.0(3) . .
C26 C27 C28 C32 0.6(4) . .
C32 C28 C29 C30 -2.0(4) . .
C27 C28 C29 C30 178.6(3) . .
C28 C29 C30 C31 0.6(5) . .
C29 C30 C31 N1 0.7(5) . .
C29 C28 C32 N1 2.3(4) . .
C27 C28 C32 N1 -178.3(2) . .
C29 C28 C32 C33 -177.5(2) . .
C27 C28 C32 C33 1.9(4) . .
C24 C25 C33 N2 -0.8(4) . .
C26 C25 C33 N2 179.8(3) . .
C24 C25 C33 C32 -179.3(2) . .
C26 C25 C33 C32 1.3(4) . .
N1 C32 C33 N2 -1.2(4) . .
C28 C32 C33 N2 178.6(3) . .
N1 C32 C33 C25 177.4(2) . .
C28 C32 C33 C25 -2.8(4) . .
C30 C31 N1 C32 -0.6(4) . .
C30 C31 N1 Cd1 177.8(2) . .
C28 C32 N1 C31 -1.0(4) . .
C33 C32 N1 C31 178.8(2) . .
C28 C32 N1 Cd1 -179.4(2) . .
C33 C32 N1 Cd1 0.4(3) . .
O1 Cd1 N1 C31 -107.0(2) . .
O2 Cd1 N1 C31 60.9(2) 2_656 .
O4 Cd1 N1 C31 -25.7(2) 1_656 .
O5 Cd1 N1 C31 143.0(2) 2 .
N2 Cd1 N1 C31 -178.1(2) . .
O1 Cd1 N1 C32 71.2(2) . .
O2 Cd1 N1 C32 -120.82(18) 2_656 .
O4 Cd1 N1 C32 152.58(19) 1_656 .
O5 Cd1 N1 C32 -38.7(2) 2 .
N2 Cd1 N1 C32 0.20(17) . .
C23 C22 N2 C33 -1.4(5) . .
C23 C22 N2 Cd1 177.2(3) . .
C25 C33 N2 C22 1.5(4) . .
C32 C33 N2 C22 -179.9(2) . .
C25 C33 N2 Cd1 -177.15(19) . .
C32 C33 N2 Cd1 1.4(3) . .
O1 Cd1 N2 C22 57.8(3) . .
O2 Cd1 N2 C22 -97.9(3) 2_656 .
O4 Cd1 N2 C22 138.5(2) 1_656 .
O5 Cd1 N2 C22 -27.4(2) 2 .
N1 Cd1 N2 C22 -179.4(3) . .
O1 Cd1 N2 C33 -123.6(2) . .
O2 Cd1 N2 C33 80.6(2) 2_656 .
O4 Cd1 N2 C33 -43.0(3) 1_656 .
O5 Cd1 N2 C33 151.1(2) 2 .
N1 Cd1 N2 C33 -0.85(19) . .
O2 C1 O1 Cd1 8.6(6) . .
C2 C1 O1 Cd1 -172.7(2) . .
O2 Cd1 O1 C1 -11.7(4) 2_656 .
O4 Cd1 O1 C1 69.8(3) 1_656 .
O5 Cd1 O1 C1 -76.7(3) 2 .
N1 Cd1 O1 C1 146.5(3) . .
N2 Cd1 O1 C1 -152.3(3) . .
O1 C1 O2 Cd1 -2.0(4) . 2_656
C2 C1 O2 Cd1 179.26(15) . 2_656
C5 C6 O3 C8 -171.8(3) . .
C7 C6 O3 C8 9.3(4) . .
C9 C8 O3 C6 176.0(2) . .
O5 C21 O4 Cd1 4.2(4) . 1_454
C20 C21 O4 Cd1 -177.86(15) . 1_454
O4 C21 O5 Cd1 -14.9(5) . 2
C20 C21 O5 Cd1 167.1(2) . 2
