#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/59/7205939.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_7205939
loop_
_publ_author_name
'Liu, Ying-Ying'
'Wang, Zhi-Hui'
'Yang, Jin'
'Liu, Bo'
'Liu, Yun-Yu'
'Ma, Jian-Fang'
_publ_section_title
;
 A series of coordination polymers based on reduced Schiff base
 multidentate anions and bis(imidazole) ligands: syntheses, structures
 and photoluminescence
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3811
_journal_paper_doi               10.1039/c1ce05019b
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C20 H20 Cd N3 O5'
_chemical_formula_weight         494.79
_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                108.033(5)
_cell_angle_beta                 97.015(3)
_cell_angle_gamma                105.519(5)
_cell_formula_units_Z            2
_cell_length_a                   9.617(3)
_cell_length_b                   10.173(5)
_cell_length_c                   11.458(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1001.0(7)
_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 0.990
_diffrn_measured_fraction_theta_max 0.855
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10876
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.24
_diffrn_reflns_theta_min         4.17
_exptl_absorpt_coefficient_mu    1.128
_exptl_absorpt_correction_T_max  0.798
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             498
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         4655
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0299
_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)+(0.0402P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0680
_reflns_number_gt                3360
_reflns_number_total             4655
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05019b.txt
_cod_data_source_block           6
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7205939
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 0.195428(19) 0.018014(17) -0.00628(2) 0.04745(8) Uani 1 1 d . . .
C1 C 0.2723(3) -0.2730(2) -0.0400(3) 0.0426(6) Uani 1 1 d . . .
H1 H 0.3705 -0.2178 -0.0007 0.051 Uiso 1 1 calc R . .
C2 C 0.0422(3) -0.3342(3) -0.1224(3) 0.0515(7) Uani 1 1 d . . .
H2 H -0.0503 -0.3288 -0.1507 0.062 Uiso 1 1 calc R . .
C3 C 0.0723(3) -0.4584(3) -0.1315(3) 0.0541(7) Uani 1 1 d . . .
H3 H 0.0059 -0.5530 -0.1674 0.065 Uiso 1 1 calc R . .
C4 C 0.3024(3) -0.5200(2) -0.0731(3) 0.0472(6) Uani 1 1 d . . .
H4A H 0.3061 -0.5737 -0.1583 0.057 Uiso 1 1 calc R . .
H4B H 0.2496 -0.5901 -0.0393 0.057 Uiso 1 1 calc R . .
C5 C 0.4572(3) -0.4457(2) 0.0050(3) 0.0396(6) Uani 1 1 d . . .
H5A H 0.4542 -0.4009 0.0924 0.048 Uiso 1 1 calc R . .
H5B H 0.5079 -0.3690 -0.0230 0.048 Uiso 1 1 calc R . .
C6 C 0.3901(3) 0.2461(3) 0.1863(2) 0.0391(5) Uani 1 1 d . . .
C7 C 0.5057(3) 0.3759(2) 0.2850(2) 0.0390(5) Uani 1 1 d . . .
C8 C 0.6437(3) 0.3676(3) 0.3270(3) 0.0466(6) Uani 1 1 d . . .
H8 H 0.6627 0.2797 0.2963 0.056 Uiso 1 1 calc R . .
C9 C 0.7531(3) 0.4889(3) 0.4142(3) 0.0521(7) Uani 1 1 d . . .
H9 H 0.8455 0.4823 0.4407 0.063 Uiso 1 1 calc R . .
C10 C 0.7263(3) 0.6200(3) 0.4623(3) 0.0501(7) Uani 1 1 d . . .
C11 C 0.5886(4) 0.6273(3) 0.4205(3) 0.0565(7) Uani 1 1 d . . .
H11 H 0.5692 0.7148 0.4523 0.068 Uiso 1 1 calc R . .
C12 C 0.4790(3) 0.5071(3) 0.3321(3) 0.0489(6) Uani 1 1 d . . .
H12 H 0.3875 0.5146 0.3044 0.059 Uiso 1 1 calc R . .
C13 C 0.8425(4) 0.7523(3) 0.5622(3) 0.0677(9) Uani 1 1 d . . .
H13A H 0.8256 0.8398 0.5555 0.081 Uiso 1 1 calc R . .
H13B H 0.8301 0.7505 0.6445 0.081 Uiso 1 1 calc R . .
C14 C 1.0560(3) 0.8022(3) 0.4632(3) 0.0541(7) Uani 1 1 d . . .
C15 C 1.2024(4) 0.8140(4) 0.4622(3) 0.0759(10) Uani 1 1 d . . .
H15 H 1.2579 0.7949 0.5236 0.091 Uiso 1 1 calc R . .
C16 C 1.2676(4) 0.8533(4) 0.3726(4) 0.0792(10) Uani 1 1 d . . .
H16 H 1.3654 0.8578 0.3726 0.095 Uiso 1 1 calc R . .
C17 C 1.1891(3) 0.8863(3) 0.2821(3) 0.0582(7) Uani 1 1 d . . .
H17 H 1.2343 0.9151 0.2228 0.070 Uiso 1 1 calc R . .
C18 C 1.0432(3) 0.8761(2) 0.2812(2) 0.0403(6) Uani 1 1 d . . .
C19 C 0.9758(3) 0.8327(2) 0.3701(2) 0.0452(6) Uani 1 1 d . . .
H19 H 0.8766 0.8238 0.3677 0.054 Uiso 1 1 calc R . .
C20 C 0.9563(3) 0.9169(2) 0.1884(2) 0.0411(6) Uani 1 1 d . . .
N1 N 0.1687(2) -0.2172(2) -0.0653(2) 0.0430(5) Uani 1 1 d . . .
N2 N 0.2194(2) -0.41872(19) -0.0776(2) 0.0396(5) Uani 1 1 d . . .
O1 O 0.4124(2) 0.12460(18) 0.1506(2) 0.0584(5) Uani 1 1 d . . .
O2 O 0.27493(19) 0.25949(19) 0.1366(2) 0.0556(5) Uani 1 1 d . . .
O3 O 1.0197(2) 0.9759(2) 0.11943(19) 0.0536(5) Uani 1 1 d . . .
O4 O 0.8216(2) 0.8931(3) 0.1807(2) 0.0718(6) Uani 1 1 d . . .
O1W O 0.4083(4) 0.0323(4) -0.1286(4) 0.0979(10) Uani 0.80 1 d P . .
O1W' O 0.4532(9) 0.0678(9) -0.2334(8) 0.045(2) Uiso 0.20 1 d P . .
N3 N 0.9923(3) 0.7614(3) 0.5542(2) 0.0712(8) Uani 1 1 d . . .
H3N H 1.048(4) 0.769(4) 0.613(4) 0.085 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
_geom_angle_publ_flag
N1 Cd1 O1 102.91(7) . . ?
N1 Cd1 O3 103.70(7) . 2_665 ?
O1 Cd1 O3 152.85(7) . 2_665 ?
N1 Cd1 O2 154.72(8) . . ?
O1 Cd1 O2 55.34(6) . . ?
O3 Cd1 O2 97.53(7) 2_665 . ?
N1 Cd1 O3 87.20(7) . 1_445 ?
O1 Cd1 O3 99.45(8) . 1_445 ?
O3 Cd1 O3 76.59(7) 2_665 1_445 ?
O2 Cd1 O3 84.49(7) . 1_445 ?
N1 Cd1 O4 113.88(8) . 2_665 ?
O1 Cd1 O4 118.32(7) . 2_665 ?
O3 Cd1 O4 53.80(6) 2_665 2_665 ?
O2 Cd1 O4 89.71(8) . 2_665 ?
O3 Cd1 O4 128.78(6) 1_445 2_665 ?
N1 Cd1 O1W 84.93(9) . . ?
O1 Cd1 O1W 75.44(10) . . ?
O3 Cd1 O1W 112.25(10) 2_665 . ?
O2 Cd1 O1W 99.69(9) . . ?
O3 Cd1 O1W 169.37(8) 1_445 . ?
O4 Cd1 O1W 61.34(9) 2_665 . ?
N1 Cd1 C6 130.00(8) . . ?
O1 Cd1 C6 27.89(7) . . ?
O3 Cd1 C6 124.96(8) 2_665 . ?
O2 Cd1 C6 27.46(7) . . ?
O3 Cd1 C6 92.94(7) 1_445 . ?
O4 Cd1 C6 104.55(8) 2_665 . ?
O1W Cd1 C6 86.67(10) . . ?
N1 Cd1 C20 112.08(8) . 2_665 ?
O1 Cd1 C20 139.11(7) . 2_665 ?
O3 Cd1 C20 27.04(6) 2_665 2_665 ?
O2 Cd1 C20 93.05(7) . 2_665 ?
O3 Cd1 C20 102.66(7) 1_445 2_665 ?
O4 Cd1 C20 26.79(7) 2_665 2_665 ?
O1W Cd1 C20 86.95(10) . 2_665 ?
C6 Cd1 C20 116.56(7) . 2_665 ?
N1 C1 N2 111.8(2) . . ?
N1 C1 H1 124.1 . . ?
N2 C1 H1 124.1 . . ?
C3 C2 N1 109.5(2) . . ?
C3 C2 H2 125.3 . . ?
N1 C2 H2 125.3 . . ?
C2 C3 N2 106.8(2) . . ?
C2 C3 H3 126.6 . . ?
N2 C3 H3 126.6 . . ?
N2 C4 C5 113.58(18) . . ?
N2 C4 H4A 108.9 . . ?
C5 C4 H4A 108.9 . . ?
N2 C4 H4B 108.9 . . ?
C5 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
C4 C5 C5 111.1(2) . 2_645 ?
C4 C5 H5A 109.4 . . ?
C5 C5 H5A 109.4 2_645 . ?
C4 C5 H5B 109.4 . . ?
C5 C5 H5B 109.4 2_645 . ?
H5A C5 H5B 108.0 . . ?
O2 C6 O1 120.2(2) . . ?
O2 C6 C7 119.9(2) . . ?
O1 C6 C7 119.8(2) . . ?
O2 C6 Cd1 60.47(14) . . ?
O1 C6 Cd1 59.79(13) . . ?
C7 C6 Cd1 174.93(16) . . ?
C12 C7 C8 119.0(2) . . ?
C12 C7 C6 120.7(2) . . ?
C8 C7 C6 120.2(2) . . ?
C9 C8 C7 120.5(2) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 118.5(3) . . ?
C11 C10 C13 120.1(3) . . ?
C9 C10 C13 121.4(3) . . ?
C10 C11 C12 121.4(3) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C7 C12 C11 120.0(3) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
N3 C13 C10 114.4(3) . . ?
N3 C13 H13A 108.7 . . ?
C10 C13 H13A 108.7 . . ?
N3 C13 H13B 108.7 . . ?
C10 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C15 C14 N3 120.3(3) . . ?
C15 C14 C19 117.9(2) . . ?
N3 C14 C19 121.8(3) . . ?
C16 C15 C14 121.4(3) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C17 120.7(3) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 119.2(3) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 120.2(2) . . ?
C17 C18 C20 120.9(2) . . ?
C19 C18 C20 118.9(2) . . ?
C18 C19 C14 120.7(2) . . ?
C18 C19 H19 119.7 . . ?
C14 C19 H19 119.7 . . ?
O4 C20 O3 120.1(2) . . ?
O4 C20 C18 119.8(2) . . ?
O3 C20 C18 120.2(2) . . ?
O4 C20 Cd1 62.64(15) . 2_665 ?
O3 C20 Cd1 57.56(13) . 2_665 ?
C18 C20 Cd1 176.26(17) . 2_665 ?
C1 N1 C2 105.39(19) . . ?
C1 N1 Cd1 125.62(16) . . ?
C2 N1 Cd1 128.67(15) . . ?
C1 N2 C3 106.48(19) . . ?
C1 N2 C4 127.8(2) . . ?
C3 N2 C4 125.53(19) . . ?
C6 O1 Cd1 92.32(16) . . ?
C6 O2 Cd1 92.07(15) . . ?
C20 O3 Cd1 95.41(15) . 2_665 ?
C20 O3 Cd1 155.60(16) . 1_665 ?
Cd1 O3 Cd1 103.41(7) 2_665 1_665 ?
C20 O4 Cd1 90.57(16) . 2_665 ?
O1W' O1W Cd1 142.6(4) . . ?
C14 N3 C13 122.6(3) . . ?
C14 N3 H3N 115(3) . . ?
C13 N3 H3N 119(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.208(2) . ?
Cd1 O1 2.329(2) . ?
Cd1 O3 2.3297(19) 2_665 ?
Cd1 O2 2.345(2) . ?
Cd1 O3 2.3881(19) 1_445 ?
Cd1 O4 2.441(2) 2_665 ?
Cd1 O1W 2.616(3) . ?
Cd1 C6 2.693(3) . ?
Cd1 C20 2.748(3) 2_665 ?
C1 N1 1.317(3) . ?
C1 N2 1.337(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.347(3) . ?
C2 N1 1.369(3) . ?
C2 H2 0.9300 . ?
C3 N2 1.368(3) . ?
C3 H3 0.9300 . ?
C4 N2 1.471(3) . ?
C4 C5 1.498(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C5 1.531(4) 2_645 ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 O2 1.243(3) . ?
C6 O1 1.261(3) . ?
C6 C7 1.498(3) . ?
C7 C12 1.382(3) . ?
C7 C8 1.389(4) . ?
C8 C9 1.383(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.383(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.381(4) . ?
C10 C13 1.516(4) . ?
C11 C12 1.383(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 N3 1.435(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.382(4) . ?
C14 N3 1.386(4) . ?
C14 C19 1.400(4) . ?
C15 C16 1.373(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.384(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.378(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.393(4) . ?
C18 C20 1.497(3) . ?
C19 H19 0.9300 . ?
C20 O4 1.239(3) . ?
C20 O3 1.255(3) . ?
C20 Cd1 2.748(3) 2_665 ?
O3 Cd1 2.3297(19) 2_665 ?
O3 Cd1 2.3881(19) 1_665 ?
O4 Cd1 2.441(2) 2_665 ?
O1W O1W' 1.439(9) . ?
N3 H3N 0.78(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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 0.8(3) . . . . ?
N2 C4 C5 C5 -174.1(2) . . . 2_645 ?
N1 Cd1 C6 O2 -160.93(14) . . . . ?
O1 Cd1 C6 O2 -176.8(2) . . . . ?
O3 Cd1 C6 O2 3.57(17) 2_665 . . . ?
O3 Cd1 C6 O2 -72.11(15) 1_445 . . . ?
O4 Cd1 C6 O2 59.29(16) 2_665 . . . ?
O1W Cd1 C6 O2 118.53(16) . . . . ?
C20 Cd1 C6 O2 33.62(17) 2_665 . . . ?
N1 Cd1 C6 O1 15.91(18) . . . . ?
O3 Cd1 C6 O1 -179.60(14) 2_665 . . . ?
O2 Cd1 C6 O1 176.8(2) . . . . ?
O3 Cd1 C6 O1 104.73(15) 1_445 . . . ?
O4 Cd1 C6 O1 -123.87(15) 2_665 . . . ?
O1W Cd1 C6 O1 -64.63(16) . . . . ?
C20 Cd1 C6 O1 -149.54(15) 2_665 . . . ?
N1 Cd1 C6 C7 103(2) . . . . ?
O1 Cd1 C6 C7 87(2) . . . . ?
O3 Cd1 C6 C7 -92(2) 2_665 . . . ?
O2 Cd1 C6 C7 -96(2) . . . . ?
O3 Cd1 C6 C7 -168(2) 1_445 . . . ?
O4 Cd1 C6 C7 -37(2) 2_665 . . . ?
O1W Cd1 C6 C7 23(2) . . . . ?
C20 Cd1 C6 C7 -62(2) 2_665 . . . ?
O2 C6 C7 C12 7.4(3) . . . . ?
O1 C6 C7 C12 -175.2(2) . . . . ?
Cd1 C6 C7 C12 101(2) . . . . ?
O2 C6 C7 C8 -170.0(2) . . . . ?
O1 C6 C7 C8 7.3(3) . . . . ?
Cd1 C6 C7 C8 -77(2) . . . . ?
C12 C7 C8 C9 -0.3(4) . . . . ?
C6 C7 C8 C9 177.2(2) . . . . ?
C7 C8 C9 C10 0.9(4) . . . . ?
C8 C9 C10 C11 -0.7(4) . . . . ?
C8 C9 C10 C13 177.3(2) . . . . ?
C9 C10 C11 C12 -0.2(4) . . . . ?
C13 C10 C11 C12 -178.1(2) . . . . ?
C8 C7 C12 C11 -0.5(4) . . . . ?
C6 C7 C12 C11 -178.0(2) . . . . ?
C10 C11 C12 C7 0.8(4) . . . . ?
C11 C10 C13 N3 -150.3(3) . . . . ?
C9 C10 C13 N3 31.8(4) . . . . ?
N3 C14 C15 C16 179.6(3) . . . . ?
C19 C14 C15 C16 -0.5(5) . . . . ?
C14 C15 C16 C17 1.8(6) . . . . ?
C15 C16 C17 C18 -1.5(5) . . . . ?
C16 C17 C18 C19 -0.2(4) . . . . ?
C16 C17 C18 C20 177.4(3) . . . . ?
C17 C18 C19 C14 1.5(4) . . . . ?
C20 C18 C19 C14 -176.1(2) . . . . ?
C15 C14 C19 C18 -1.2(4) . . . . ?
N3 C14 C19 C18 178.8(2) . . . . ?
C17 C18 C20 O4 172.7(3) . . . . ?
C19 C18 C20 O4 -9.7(3) . . . . ?
C17 C18 C20 O3 -7.8(4) . . . . ?
C19 C18 C20 O3 169.8(2) . . . . ?
C17 C18 C20 Cd1 44(3) . . . 2_665 ?
C19 C18 C20 Cd1 -139(2) . . . 2_665 ?
N2 C1 N1 C2 0.0(3) . . . . ?
N2 C1 N1 Cd1 173.95(16) . . . . ?
C3 C2 N1 C1 -0.5(3) . . . . ?
C3 C2 N1 Cd1 -174.3(2) . . . . ?
O1 Cd1 N1 C1 -15.9(2) . . . . ?
O3 Cd1 N1 C1 169.5(2) 2_665 . . . ?
O2 Cd1 N1 C1 -44.2(3) . . . . ?
O3 Cd1 N1 C1 -115.0(2) 1_445 . . . ?
O4 Cd1 N1 C1 113.4(2) 2_665 . . . ?
O1W Cd1 N1 C1 57.8(2) . . . . ?
C6 Cd1 N1 C1 -23.5(3) . . . . ?
C20 Cd1 N1 C1 142.5(2) 2_665 . . . ?
O1 Cd1 N1 C2 156.6(2) . . . . ?
O3 Cd1 N1 C2 -17.9(2) 2_665 . . . ?
O2 Cd1 N1 C2 128.4(2) . . . . ?
O3 Cd1 N1 C2 57.6(2) 1_445 . . . ?
O4 Cd1 N1 C2 -74.1(2) 2_665 . . . ?
O1W Cd1 N1 C2 -129.6(3) . . . . ?
C6 Cd1 N1 C2 149.1(2) . . . . ?
C20 Cd1 N1 C2 -45.0(2) 2_665 . . . ?
N1 C1 N2 C3 0.6(3) . . . . ?
N1 C1 N2 C4 175.8(2) . . . . ?
C2 C3 N2 C1 -0.8(3) . . . . ?
C2 C3 N2 C4 -176.2(2) . . . . ?
C5 C4 N2 C1 12.5(4) . . . . ?
C5 C4 N2 C3 -173.2(2) . . . . ?
O2 C6 O1 Cd1 3.2(2) . . . . ?
C7 C6 O1 Cd1 -174.16(18) . . . . ?
N1 Cd1 O1 C6 -167.56(15) . . . . ?
O3 Cd1 O1 C6 0.7(2) 2_665 . . . ?
O2 Cd1 O1 C6 -1.77(14) . . . . ?
O3 Cd1 O1 C6 -78.28(15) 1_445 . . . ?
O4 Cd1 O1 C6 65.91(17) 2_665 . . . ?
O1W Cd1 O1 C6 111.25(16) . . . . ?
C20 Cd1 O1 C6 43.8(2) 2_665 . . . ?
O1 C6 O2 Cd1 -3.2(2) . . . . ?
C7 C6 O2 Cd1 174.18(18) . . . . ?
N1 Cd1 O2 C6 35.9(2) . . . . ?
O1 Cd1 O2 C6 1.80(14) . . . . ?
O3 Cd1 O2 C6 -177.05(14) 2_665 . . . ?
O3 Cd1 O2 C6 107.30(15) 1_445 . . . ?
O4 Cd1 O2 C6 -123.67(15) 2_665 . . . ?
O1W Cd1 O2 C6 -62.84(17) . . . . ?
C20 Cd1 O2 C6 -150.26(15) 2_665 . . . ?
O4 C20 O3 Cd1 -4.0(3) . . . 2_665 ?
C18 C20 O3 Cd1 176.52(18) . . . 2_665 ?
O4 C20 O3 Cd1 -144.6(3) . . . 1_665 ?
C18 C20 O3 Cd1 35.9(5) . . . 1_665 ?
Cd1 C20 O3 Cd1 -140.6(5) 2_665 . . 1_665 ?
O3 C20 O4 Cd1 3.8(2) . . . 2_665 ?
C18 C20 O4 Cd1 -176.72(19) . . . 2_665 ?
N1 Cd1 O1W O1W' 117.9(7) . . . . ?
O1 Cd1 O1W O1W' -137.3(7) . . . . ?
O3 Cd1 O1W O1W' 15.2(7) 2_665 . . . ?
O2 Cd1 O1W O1W' -87.1(7) . . . . ?
O3 Cd1 O1W O1W' 160.4(6) 1_445 . . . ?
O4 Cd1 O1W O1W' -2.8(6) 2_665 . . . ?
C6 Cd1 O1W O1W' -111.4(7) . . . . ?
C20 Cd1 O1W O1W' 5.4(7) 2_665 . . . ?
C15 C14 N3 C13 177.8(3) . . . . ?
C19 C14 N3 C13 -2.2(4) . . . . ?
C10 C13 N3 C14 74.9(4) . . . . ?
