#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:50:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180358 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/27/7202751.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_7202751
loop_
_publ_author_name
'Li, Lei'
'Hu, Tong-Liang'
'Li, Jian-Rong'
'Wang, Duo-Zhi'
'Zeng, Yong-Fei'
'Bu, Xian-He'
_publ_section_title
;
 Metal?organic coordination architectures of
 9,10-bis(N-benzimidazolyl)anthracene: syntheses, structures and
 emission properties
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              412
_journal_paper_doi               10.1039/b701551h
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C64 H56 Cd N10 O10'
_chemical_formula_weight         1237.59
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.534(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.163(10)
_cell_length_b                   15.442(9)
_cell_length_c                   12.133(7)
_cell_measurement_reflns_used    3896
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3300
_cell_measurement_theta_min      2.5038
_cell_volume                     2948(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7487
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_T_max  0.9331
_exptl_absorpt_correction_T_min  0.9251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.904
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         2712
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0471
_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)+(0.1011P)²+1.8919P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1423
_reflns_number_gt                2379
_reflns_number_total             2712
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b701551h.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7202751
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.0000 0.0000 0.5000 0.0403(2) Uani 1 4 d S . .
N1 N 0.02847(18) 0.11249(18) 0.6433(2) 0.0409(7) Uani 1 1 d . . .
N2 N 0.10348(18) 0.19299(19) 0.8030(2) 0.0432(7) Uani 1 1 d . . .
N3 N 0.1916(4) 0.0000 0.5150(5) 0.0608(13) Uani 1 2 d S . .
C1 C 0.1007(2) 0.1213(2) 0.7360(3) 0.0421(8) Uani 1 1 d . . .
H1A H 0.1456 0.0825 0.7544 0.050 Uiso 1 1 calc R . .
C2 C -0.0210(2) 0.1834(2) 0.6465(3) 0.0410(8) Uani 1 1 d . . .
C3 C -0.1025(2) 0.2095(3) 0.5673(4) 0.0537(10) Uani 1 1 d . . .
H3A H -0.1340 0.1766 0.5000 0.064 Uiso 1 1 calc R . .
C4 C -0.1340(3) 0.2851(3) 0.5924(5) 0.0765(14) Uani 1 1 d . . .
H4A H -0.1873 0.3044 0.5401 0.092 Uiso 1 1 calc R . .
C5 C -0.0877(3) 0.3339(4) 0.6952(5) 0.0937(19) Uani 1 1 d . . .
H5A H -0.1117 0.3840 0.7106 0.112 Uiso 1 1 calc R . .
C6 C -0.0070(3) 0.3093(3) 0.7744(5) 0.0797(16) Uani 1 1 d . . .
H6A H 0.0239 0.3417 0.8426 0.096 Uiso 1 1 calc R . .
C7 C 0.0249(2) 0.2342(2) 0.7469(3) 0.0476(9) Uani 1 1 d . . .
C8 C 0.1773(2) 0.2230(2) 0.9039(3) 0.0396(8) Uani 1 1 d . . .
C9 C 0.1883(2) 0.1961(2) 1.0190(3) 0.0421(8) Uani 1 1 d . . .
C10 C 0.2651(2) 0.2231(2) 1.1191(3) 0.0415(8) Uani 1 1 d . . .
C11 C 0.2784(3) 0.1928(3) 1.2365(3) 0.0583(10) Uani 1 1 d . . .
H11A H 0.3276 0.2087 1.3018 0.070 Uiso 1 1 calc R . .
C12 C 0.2206(3) 0.1415(4) 1.2538(4) 0.0745(13) Uani 1 1 d . . .
H12A H 0.2313 0.1208 1.3332 0.089 Uiso 1 1 d R . .
C13 C 0.1443(3) 0.1174(4) 1.1566(4) 0.0739(13) Uani 1 1 d . . .
H13A H 0.1045 0.0834 1.1708 0.089 Uiso 1 1 calc R . .
C14 C 0.1290(3) 0.1434(3) 1.0435(4) 0.0598(11) Uani 1 1 d . . .
H14A H 0.0789 0.1266 0.9806 0.072 Uiso 1 1 calc R . .
C15 C 0.3527(9) 0.0000 0.9176(11) 0.39(3) Uani 1 2 d S . .
H15A H 0.3851 0.0513 0.9168 0.463 Uiso 0.50 1 d PR . .
C16 C 0.3306(11) 0.0000 1.0247(15) 0.199(8) Uani 1 2 d S . .
H16A H 0.3824 0.0000 1.0958 0.299 Uiso 1 2 d SR . .
H16B H 0.2982 0.0508 1.0241 0.299 Uiso 0.50 1 d PR . .
O1 O 0.1498(3) 0.0000 0.5766(4) 0.0787(13) Uani 1 2 d S . .
O2 O 0.2682(3) 0.0000 0.5502(7) 0.133(3) Uani 1 2 d S . .
O3 O 0.1485(4) 0.0000 0.4022(5) 0.0997(17) Uani 1 2 d S . .
O4 O 0.2743(5) 0.0000 0.8224(8) 0.155(3) Uani 1 2 d S . .
H4B H 0.2808 0.0000 0.7590 0.233 Uiso 1 2 calc SR . .
C17 C -0.0714(10) 0.5322(13) 0.379(2) 0.185(11) Uani 0.50 1 d PD . .
H17A H -0.1121 0.5676 0.3184 0.222 Uiso 0.50 1 d PR . .
H17B H -0.0991 0.5120 0.4294 0.222 Uiso 0.50 1 d PR . .
C18 C 0.0000 0.6101(10) 0.5000 0.174(6) Uani 1 2 d S . .
H18A H -0.0243 0.6552 0.5306 0.261 Uiso 0.50 1 d PR . .
H18B H 0.0408 0.5784 0.5659 0.261 Uiso 0.50 1 d PR . .
H18C H 0.0276 0.6351 0.4526 0.261 Uiso 0.50 1 d PR . .
O5 O -0.051(3) 0.5000 0.484(5) 0.67(5) Uani 1 2 d SD . .
H5B H -0.0984 0.4754 0.4460 1.001 Uiso 0.50 1 d PR . .
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
O1 Cd1 O1 180.00(9) . 5_556 ?
O1 Cd1 N1 80.66(10) . . ?
O1 Cd1 N1 99.34(10) 5_556 . ?
O1 Cd1 N1 99.34(10) . 5_556 ?
O1 Cd1 N1 80.66(10) 5_556 5_556 ?
N1 Cd1 N1 180.0 . 5_556 ?
O1 Cd1 N1 80.66(10) . 6 ?
O1 Cd1 N1 99.34(10) 5_556 6 ?
N1 Cd1 N1 94.45(14) . 6 ?
N1 Cd1 N1 85.55(14) 5_556 6 ?
O1 Cd1 N1 99.34(10) . 2_556 ?
O1 Cd1 N1 80.66(10) 5_556 2_556 ?
N1 Cd1 N1 85.55(14) . 2_556 ?
N1 Cd1 N1 94.45(14) 5_556 2_556 ?
N1 Cd1 N1 180.0 6 2_556 ?
C1 N1 C2 105.8(3) . . ?
C1 N1 Cd1 123.7(2) . . ?
C2 N1 Cd1 130.3(2) . . ?
C1 N2 C7 106.4(3) . . ?
C1 N2 C8 125.3(3) . . ?
C7 N2 C8 128.1(3) . . ?
O2 N3 O1 127.2(7) . . ?
O2 N3 O3 117.6(6) . . ?
O1 N3 O3 115.2(6) . . ?
N1 C1 N2 113.2(3) . . ?
N1 C1 H1A 123.4 . . ?
N2 C1 H1A 123.4 . . ?
N1 C2 C7 109.1(3) . . ?
N1 C2 C3 131.1(3) . . ?
C7 C2 C3 119.7(3) . . ?
C4 C3 C2 117.8(4) . . ?
C4 C3 H3A 121.1 . . ?
C2 C3 H3A 121.1 . . ?
C3 C4 C5 121.5(4) . . ?
C3 C4 H4A 119.3 . . ?
C5 C4 H4A 119.3 . . ?
C6 C5 C4 121.6(4) . . ?
C6 C5 H5A 119.2 . . ?
C4 C5 H5A 119.2 . . ?
C7 C6 C5 116.4(4) . . ?
C7 C6 H6A 121.8 . . ?
C5 C6 H6A 121.8 . . ?
C6 C7 N2 131.6(3) . . ?
C6 C7 C2 122.9(3) . . ?
N2 C7 C2 105.5(3) . . ?
C9 C8 C10 123.5(3) . 7_557 ?
C9 C8 N2 118.4(3) . . ?
C10 C8 N2 118.1(3) 7_557 . ?
C8 C9 C14 123.9(3) . . ?
C8 C9 C10 117.7(3) . . ?
C14 C9 C10 118.4(3) . . ?
C8 C10 C11 123.2(3) 7_557 . ?
C8 C10 C9 118.7(3) 7_557 . ?
C11 C10 C9 118.1(3) . . ?
C12 C11 C10 120.8(4) . . ?
C12 C11 H11A 119.6 . . ?
C10 C11 H11A 119.6 . . ?
C11 C12 C13 121.1(4) . . ?
C11 C12 H12A 119.6 . . ?
C13 C12 H12A 119.4 . . ?
C14 C13 C12 120.5(4) . . ?
C14 C13 H13A 119.8 . . ?
C12 C13 H13A 119.8 . . ?
C13 C14 C9 121.1(4) . . ?
C13 C14 H14A 119.4 . . ?
C9 C14 H14A 119.4 . . ?
O4 C15 C16 103.2(13) . . ?
O4 C15 H15A 111.2 . . ?
C16 C15 H15A 110.8 . . ?
C15 C16 H16A 108.5 . . ?
C15 C16 H16B 110.0 . . ?
H16A C16 H16B 109.5 . . ?
N3 O1 Cd1 124.9(4) . . ?
C15 O4 H4B 109.5 . . ?
C17 C17 O5 67.1(13) 6_565 . ?
C17 C17 C18 129.0(5) 6_565 . ?
O5 C17 C18 69.2(15) . . ?
C17 C17 H17A 124.7 6_565 . ?
O5 C17 H17A 144.6 . . ?
C18 C17 H17A 106.2 . . ?
C17 C17 H17B 71.0 6_565 . ?
O5 C17 H17B 41.7 . . ?
C18 C17 H17B 92.8 . . ?
H17A C17 H17B 106.3 . . ?
C17 C17 H5B 50.9 6_565 . ?
O5 C17 H5B 36.8 . . ?
C18 C17 H5B 102.3 . . ?
H17A C17 H5B 119.8 . . ?
H17B C17 H5B 20.7 . . ?
O5 C18 O5 51(2) . 5_566 ?
O5 C18 C17 39.3(15) . . ?
O5 C18 C17 68.9(16) 5_566 . ?
O5 C18 C17 68.9(16) . 2_556 ?
O5 C18 C17 39.3(15) 5_566 2_556 ?
C17 C18 C17 102.1(10) . 2_556 ?
O5 C18 H18A 116.0 . . ?
O5 C18 H18A 150.5 5_566 . ?
C17 C18 H18A 120.5 . . ?
C17 C18 H18A 113.9 2_556 . ?
O5 C18 H18B 77.3 . . ?
O5 C18 H18B 45.7 5_566 . ?
C17 C18 H18B 110.4 . . ?
C17 C18 H18B 8.5 2_556 . ?
H18A C18 H18B 109.5 . . ?
O5 C18 H18C 128.4 . . ?
O5 C18 H18C 96.0 5_566 . ?
C17 C18 H18C 96.5 . . ?
C17 C18 H18C 113.2 2_556 . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 O5 C17 46(3) . 6_565 ?
C17 O5 O5 94(3) . 5_566 ?
C17 O5 O5 94(3) 6_565 5_566 ?
C17 O5 C18 71.5(12) . . ?
C17 O5 C18 113(2) 6_565 . ?
O5 O5 C18 64.3(10) 5_566 . ?
C17 O5 C18 113(2) . 5_566 ?
C17 O5 C18 71.5(12) 6_565 5_566 ?
O5 O5 C18 64.3(10) 5_566 5_566 ?
C18 O5 C18 129(2) . 5_566 ?
C17 O5 H17B 48.7 . . ?
C17 O5 H17B 60.7 6_565 . ?
O5 O5 H17B 143.1 5_566 . ?
C18 O5 H17B 98.6 . . ?
C18 O5 H17B 122.9 5_566 . ?
C17 O5 H5B 79.0 . . ?
C17 O5 H5B 57.3 6_565 . ?
O5 O5 H5B 146.3 5_566 . ?
C18 O5 H5B 139.8 . . ?
C18 O5 H5B 87.5 5_566 . ?
H17B O5 H5B 41.3 . . ?
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 O1 2.359(5) . ?
Cd1 O1 2.359(5) 5_556 ?
Cd1 N1 2.366(3) . ?
Cd1 N1 2.366(3) 5_556 ?
Cd1 N1 2.366(3) 6 ?
Cd1 N1 2.366(3) 2_556 ?
N1 C1 1.306(4) . ?
N1 C2 1.395(4) . ?
N2 C1 1.363(4) . ?
N2 C7 1.398(4) . ?
N2 C8 1.443(4) . ?
N3 O2 1.209(7) . ?
N3 O1 1.225(6) . ?
N3 O3 1.270(8) . ?
C1 H1A 0.9300 . ?
C2 C7 1.398(5) . ?
C2 C3 1.403(5) . ?
C3 C4 1.371(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.401(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.387(7) . ?
C5 H5A 0.9300 . ?
C6 C7 1.379(6) . ?
C6 H6A 0.9300 . ?
C8 C9 1.396(5) . ?
C8 C10 1.403(5) 7_557 ?
C9 C14 1.423(5) . ?
C9 C10 1.453(4) . ?
C10 C8 1.403(5) 7_557 ?
C10 C11 1.427(5) . ?
C11 C12 1.351(6) . ?
C11 H11A 0.9300 . ?
C12 C13 1.418(6) . ?
C12 H12A 0.9602 . ?
C13 C14 1.352(6) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 O4 1.380(13) . ?
C15 C16 1.49(2) . ?
C15 H15A 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9599 . ?
O4 H4B 0.8200 . ?
C17 C17 1.00(4) 6_565 ?
C17 O5 1.28(4) . ?
C17 C18 1.91(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9601 . ?
C17 H5B 1.3923 . ?
C18 O5 1.89(2) . ?
C18 O5 1.89(2) 5_566 ?
C18 C17 1.91(3) 2_556 ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
O5 C17 1.28(4) 6_565 ?
O5 O5 1.63(7) 5_566 ?
O5 C18 1.89(2) 5_566 ?
O5 H17B 0.8491 . ?
O5 H5B 0.8501 . ?
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
O1 Cd1 N1 C1 -22.3(3) . . . . ?
O1 Cd1 N1 C1 157.7(3) 5_556 . . . ?
N1 Cd1 N1 C1 152(100) 5_556 . . . ?
N1 Cd1 N1 C1 57.4(3) 6 . . . ?
N1 Cd1 N1 C1 -122.6(3) 2_556 . . . ?
O1 Cd1 N1 C2 153.5(3) . . . . ?
O1 Cd1 N1 C2 -26.5(3) 5_556 . . . ?
N1 Cd1 N1 C2 -32(100) 5_556 . . . ?
N1 Cd1 N1 C2 -126.7(3) 6 . . . ?
N1 Cd1 N1 C2 53.3(3) 2_556 . . . ?
C2 N1 C1 N2 0.6(4) . . . . ?
Cd1 N1 C1 N2 177.3(2) . . . . ?
C7 N2 C1 N1 -0.2(4) . . . . ?
C8 N2 C1 N1 -174.3(3) . . . . ?
C1 N1 C2 C7 -0.8(4) . . . . ?
Cd1 N1 C2 C7 -177.2(2) . . . . ?
C1 N1 C2 C3 177.0(4) . . . . ?
Cd1 N1 C2 C3 0.6(6) . . . . ?
N1 C2 C3 C4 -177.7(4) . . . . ?
C7 C2 C3 C4 -0.1(6) . . . . ?
C2 C3 C4 C5 -1.6(8) . . . . ?
C3 C4 C5 C6 1.8(10) . . . . ?
C4 C5 C6 C7 -0.2(10) . . . . ?
C5 C6 C7 N2 177.3(5) . . . . ?
C5 C6 C7 C2 -1.5(8) . . . . ?
C1 N2 C7 C6 -179.3(5) . . . . ?
C8 N2 C7 C6 -5.4(7) . . . . ?
C1 N2 C7 C2 -0.4(4) . . . . ?
C8 N2 C7 C2 173.6(3) . . . . ?
N1 C2 C7 C6 179.8(4) . . . . ?
C3 C2 C7 C6 1.7(6) . . . . ?
N1 C2 C7 N2 0.7(4) . . . . ?
C3 C2 C7 N2 -177.4(3) . . . . ?
C1 N2 C8 C9 -93.1(4) . . . . ?
C7 N2 C8 C9 94.0(4) . . . . ?
C1 N2 C8 C10 86.1(4) . . . 7_557 ?
C7 N2 C8 C10 -86.8(4) . . . 7_557 ?
C10 C8 C9 C14 178.1(4) 7_557 . . . ?
N2 C8 C9 C14 -2.7(5) . . . . ?
C10 C8 C9 C10 -2.4(6) 7_557 . . . ?
N2 C8 C9 C10 176.8(3) . . . . ?
C8 C9 C10 C8 2.2(5) . . . 7_557 ?
C14 C9 C10 C8 -178.2(4) . . . 7_557 ?
C8 C9 C10 C11 -177.5(3) . . . . ?
C14 C9 C10 C11 2.1(5) . . . . ?
C8 C10 C11 C12 179.5(4) 7_557 . . . ?
C9 C10 C11 C12 -0.8(6) . . . . ?
C10 C11 C12 C13 -1.1(8) . . . . ?
C11 C12 C13 C14 1.9(9) . . . . ?
C12 C13 C14 C9 -0.6(8) . . . . ?
C8 C9 C14 C13 178.1(4) . . . . ?
C10 C9 C14 C13 -1.4(6) . . . . ?
O2 N3 O1 Cd1 180.000(2) . . . . ?
O3 N3 O1 Cd1 0.000(1) . . . . ?
O1 Cd1 O1 N3 180.0(4) 5_556 . . . ?
N1 Cd1 O1 N3 -131.94(7) . . . . ?
N1 Cd1 O1 N3 48.06(7) 5_556 . . . ?
N1 Cd1 O1 N3 131.94(7) 6 . . . ?
N1 Cd1 O1 N3 -48.06(7) 2_556 . . . ?
C17 C17 C18 O5 -32.6(14) 6_565 . . . ?
C17 C17 C18 O5 21.5(11) 6_565 . . 5_566 ?
O5 C17 C18 O5 54(2) . . . 5_566 ?
C17 C17 C18 C17 0.000(6) 6_565 . . 2_556 ?
O5 C17 C18 C17 32.6(14) . . . 2_556 ?
C18 C17 O5 C17 -152.9(12) . . . 6_565 ?
C17 C17 O5 O5 91.9(13) 6_565 . . 5_566 ?
C18 C17 O5 O5 -61.1(15) . . . 5_566 ?
C17 C17 O5 C18 152.9(12) 6_565 . . . ?
C17 C17 O5 C18 27.9(12) 6_565 . . 5_566 ?
C18 C17 O5 C18 -125(2) . . . 5_566 ?
O5 C18 O5 C17 -105(3) 5_566 . . . ?
C17 C18 O5 C17 -145.6(14) 2_556 . . . ?
O5 C18 O5 C17 -84(3) 5_566 . . 6_565 ?
C17 C18 O5 C17 20.7(17) . . . 6_565 ?
C17 C18 O5 C17 -125(2) 2_556 . . 6_565 ?
C17 C18 O5 O5 105(3) . . . 5_566 ?
C17 C18 O5 O5 -41(3) 2_556 . . 5_566 ?
O5 C18 O5 C18 0.000(1) 5_566 . . 5_566 ?
C17 C18 O5 C18 105(3) . . . 5_566 ?
C17 C18 O5 C18 -41(3) 2_556 . . 5_566 ?
