#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/64/4306470.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_4306470
loop_
_publ_author_name
'Ya-Qian Lan'
'Shun-Li Li'
'Jun-Sheng Qin'
'Dong-Ying Du'
'Xin-Long Wang'
'Zhong-Min Su'
'Qiang Fu'
_publ_section_title
;
Self-Assembly of 2D→2D Interpenetrating Coordination Polymers Showing
Polyrotaxane- and Polycatenane-like Motifs: Influence of Various Ligands on
Topological Structural Diversity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10600
_journal_page_last               10610
_journal_paper_doi               10.1021/ic801275w
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C27 H22 Cd N3 O7'
_chemical_formula_weight         612.88
_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                110.6250(10)
_cell_angle_beta                 105.6710(10)
_cell_angle_gamma                93.4570(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3930(5)
_cell_length_b                   11.0290(5)
_cell_length_c                   12.0990(5)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.40
_cell_measurement_theta_min      1.89
_cell_volume                     1230.97(10)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_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  0.0115
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7599
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         1.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.941
_exptl_absorpt_correction_T_max  0.783
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             618
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5501
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0358
_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)+(0.0519P)²+1.0230P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0971
_reflns_number_gt                5091
_reflns_number_total             5501
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801275w_si_001_2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               4306470
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 0.69744(2) 0.47669(2) 0.092072(19) 0.04348(9) Uani 1 1 d D . .
O4 O 0.6435(2) 0.8836(2) -0.4976(2) 0.0540(5) Uani 1 1 d . . .
O3 O 0.7605(3) 0.7139(2) -0.4780(2) 0.0558(5) Uani 1 1 d . . .
O1 O 0.4651(2) 0.4778(2) -0.1836(2) 0.0527(5) Uani 1 1 d . . .
N3 N 0.7712(3) 0.3489(2) 0.2158(2) 0.0450(5) Uani 1 1 d . . .
C2 C 0.6259(3) 0.5898(3) -0.2359(3) 0.0424(6) Uani 1 1 d . . .
O6 O 1.1578(3) 1.3408(3) -0.2307(2) 0.0666(7) Uani 1 1 d . . .
C1 C 0.5827(3) 0.5408(3) -0.1485(3) 0.0459(6) Uani 1 1 d . . .
C19 C 0.7328(3) 0.2180(3) 0.1584(3) 0.0456(6) Uani 1 1 d . . .
N1 N 0.5969(3) 0.2557(3) -0.0204(3) 0.0602(7) Uani 1 1 d . . .
C12 C 0.9351(3) 1.2216(3) -0.3103(3) 0.0491(7) Uani 1 1 d . . .
C9 C 0.7458(3) 0.9921(3) -0.4376(3) 0.0437(6) Uani 1 1 d . . .
N2 N 0.6388(3) 0.0528(3) -0.0665(3) 0.0560(7) Uani 1 1 d . . .
C15 C 0.8826(3) 0.9858(3) -0.4128(3) 0.0491(7) Uani 1 1 d . . .
H15 H 0.9115 0.9051 -0.4382 0.059 Uiso 1 1 calc R . .
C6 C 0.8029(3) 0.6538(4) -0.3070(3) 0.0558(8) Uani 1 1 d . . .
H6 H 0.8943 0.6657 -0.3009 0.067 Uiso 1 1 calc R . .
C18 C 0.6579(3) 0.1742(3) 0.0248(3) 0.0502(7) Uani 1 1 d . . .
O2 O 0.6696(3) 0.5662(3) -0.0459(3) 0.0781(8) Uani 1 1 d . . .
C3 C 0.5324(3) 0.6154(3) -0.3273(3) 0.0472(6) Uani 1 1 d . . .
H3 H 0.4406 0.6003 -0.3356 0.057 Uiso 1 1 calc R . .
C20 C 0.8303(3) 0.4012(3) 0.3391(3) 0.0534(7) Uani 1 1 d . . .
H20 H 0.8563 0.4920 0.3783 0.064 Uiso 1 1 calc R . .
C25 C 0.8590(4) -0.0258(3) -0.0287(3) 0.0553(8) Uani 1 1 d . . .
C23 C 0.7559(4) 0.1365(3) 0.2238(3) 0.0597(8) Uani 1 1 d . . .
H23 H 0.7306 0.0458 0.1828 0.072 Uiso 1 1 calc R . .
C8 C 0.6782(4) 0.7620(3) -0.5597(3) 0.0590(9) Uani 1 1 d . . .
H8A H 0.5958 0.6981 -0.6092 0.071 Uiso 1 1 calc R . .
H8B H 0.7253 0.7722 -0.6158 0.071 Uiso 1 1 calc R . .
C5 C 0.7086(3) 0.6775(3) -0.3983(3) 0.0453(6) Uani 1 1 d . . .
C21 C 0.8545(4) 0.3261(4) 0.4107(3) 0.0604(8) Uani 1 1 d . . .
H21 H 0.8946 0.3651 0.4964 0.073 Uiso 1 1 calc R . .
C14 C 0.9760(3) 1.1016(3) -0.3495(3) 0.0470(6) Uani 1 1 d . . .
H14 H 1.0682 1.0981 -0.3331 0.056 Uiso 1 1 calc R . .
C10 C 0.7037(3) 1.1119(3) -0.4011(4) 0.0585(8) Uani 1 1 d . . .
H10 H 0.6116 1.1159 -0.4198 0.070 Uiso 1 1 calc R . .
C7 C 0.7621(3) 0.6124(3) -0.2245(3) 0.0529(7) Uani 1 1 d . . .
H7 H 0.8264 0.5996 -0.1612 0.064 Uiso 1 1 calc R . .
C4 C 0.5726(3) 0.6628(3) -0.4063(3) 0.0503(7) Uani 1 1 d . . .
H4 H 0.5095 0.6845 -0.4641 0.060 Uiso 1 1 calc R . .
C26 C 0.9192(4) 0.0621(4) -0.0652(3) 0.0631(9) Uani 1 1 d . . .
H26 H 0.8654 0.1044 -0.1095 0.076 Uiso 1 1 calc R . .
C11 C 0.7976(4) 1.2252(3) -0.3371(4) 0.0649(9) Uani 1 1 d . . .
H11 H 0.7685 1.3057 -0.3113 0.078 Uiso 1 1 calc R . .
C24 C 0.7072(4) -0.0597(3) -0.0629(4) 0.0630(9) Uani 1 1 d . . .
H24A H 0.6731 -0.1313 -0.1438 0.076 Uiso 1 1 calc R . .
H24B H 0.6853 -0.0900 -0.0029 0.076 Uiso 1 1 calc R . .
C16 C 0.5352(4) 0.1846(4) -0.1451(3) 0.0711(11) Uani 1 1 d . . .
H16 H 0.4834 0.2167 -0.2009 0.085 Uiso 1 1 calc R . .
C17 C 0.5615(4) 0.0613(4) -0.1740(3) 0.0697(10) Uani 1 1 d . . .
H17 H 0.5324 -0.0059 -0.2525 0.084 Uiso 1 1 calc R . .
C22 C 0.8173(4) 0.1920(4) 0.3512(3) 0.0635(9) Uani 1 1 d . . .
H22 H 0.8334 0.1386 0.3965 0.076 Uiso 1 1 calc R . .
C13 C 1.0381(4) 1.3460(4) -0.2384(4) 0.0684(10) Uani 1 1 d . . .
C27 C 1.0581(4) 0.0878(4) -0.0370(3) 0.0624(9) Uani 1 1 d . . .
H27 H 1.0968 0.1475 -0.0622 0.075 Uiso 1 1 calc R . .
O5 O 0.9982(6) 1.4464(4) -0.1896(8) 0.210(4) Uani 1 1 d . . .
O1W O 0.8691(6) 0.3800(5) -0.0025(5) 0.1402(18) Uani 1 1 d D . .
H1B H 0.884(6) 0.429(5) -0.042(6) 0.210 Uiso 1 1 d D . .
H1A H 0.825(3) 0.305(3) -0.059(5) 0.210 Uiso 1 1 d 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
O2 Cd1 O6 88.74(11) . 2_775 ?
O2 Cd1 O1 108.00(11) . 2_665 ?
O6 Cd1 O1 93.21(9) 2_775 2_665 ?
O2 Cd1 N1 105.31(11) . . ?
O6 Cd1 N1 161.85(11) 2_775 . ?
O1 Cd1 N1 93.26(10) 2_665 . ?
O2 Cd1 N3 164.12(11) . . ?
O6 Cd1 N3 93.43(9) 2_775 . ?
O1 Cd1 N3 87.60(9) 2_665 . ?
N1 Cd1 N3 69.93(9) . . ?
O2 Cd1 O1W 82.54(16) . . ?
O6 Cd1 O1W 94.17(15) 2_775 . ?
O1 Cd1 O1W 167.26(13) 2_665 . ?
N1 Cd1 O1W 76.72(15) . . ?
N3 Cd1 O1W 81.61(15) . . ?
C9 O4 C8 117.6(3) . . ?
C5 O3 C8 119.4(3) . . ?
C1 O1 Cd1 127.9(2) . 2_665 ?
C20 N3 C19 119.0(3) . . ?
C20 N3 Cd1 123.8(2) . . ?
C19 N3 Cd1 116.52(19) . . ?
C7 C2 C3 118.8(3) . . ?
C7 C2 C1 119.7(3) . . ?
C3 C2 C1 121.5(3) . . ?
C13 O6 Cd1 114.3(2) . 2_775 ?
O2 C1 O1 125.6(3) . . ?
O2 C1 C2 116.0(3) . . ?
O1 C1 C2 118.4(3) . . ?
N3 C19 C23 121.3(3) . . ?
N3 C19 C18 113.5(3) . . ?
C23 C19 C18 125.0(3) . . ?
C18 N1 C16 106.3(3) . . ?
C18 N1 Cd1 113.8(2) . . ?
C16 N1 Cd1 132.2(3) . . ?
C14 C12 C11 118.6(3) . . ?
C14 C12 C13 120.5(3) . . ?
C11 C12 C13 120.9(3) . . ?
C10 C9 O4 115.5(3) . . ?
C10 C9 C15 120.2(3) . . ?
O4 C9 C15 124.2(3) . . ?
C18 N2 C17 106.2(3) . . ?
C18 N2 C24 129.0(3) . . ?
C17 N2 C24 123.7(3) . . ?
C9 C15 C14 118.9(3) . . ?
C9 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C5 C6 C7 120.2(3) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
N1 C18 N2 110.8(3) . . ?
N1 C18 C19 120.8(3) . . ?
N2 C18 C19 128.4(3) . . ?
C1 O2 Cd1 133.3(2) . . ?
C4 C3 C2 121.4(3) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
N3 C20 C21 122.8(3) . . ?
N3 C20 H20 118.6 . . ?
C21 C20 H20 118.6 . . ?
C26 C25 C27 118.3(4) . 2_755 ?
C26 C25 C24 121.8(3) . . ?
C27 C25 C24 119.8(3) 2_755 . ?
C22 C23 C19 119.0(3) . . ?
C22 C23 H23 120.5 . . ?
C19 C23 H23 120.5 . . ?
O3 C8 O4 112.7(3) . . ?
O3 C8 H8A 109.0 . . ?
O4 C8 H8A 109.0 . . ?
O3 C8 H8B 109.0 . . ?
O4 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C6 C5 O3 115.1(3) . . ?
C6 C5 C4 120.2(3) . . ?
O3 C5 C4 124.7(3) . . ?
C22 C21 C20 117.9(3) . . ?
C22 C21 H21 121.1 . . ?
C20 C21 H21 121.1 . . ?
C12 C14 C15 121.3(3) . . ?
C12 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C6 C7 C2 120.2(3) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
C3 C4 C5 118.9(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C27 C26 C25 120.9(3) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C10 C11 C12 121.0(3) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
N2 C24 C25 112.6(3) . . ?
N2 C24 H24A 109.1 . . ?
C25 C24 H24A 109.1 . . ?
N2 C24 H24B 109.1 . . ?
C25 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
C17 C16 N1 109.3(3) . . ?
C17 C16 H16 125.4 . . ?
N1 C16 H16 125.4 . . ?
C16 C17 N2 107.5(3) . . ?
C16 C17 H17 126.3 . . ?
N2 C17 H17 126.3 . . ?
C21 C22 C23 119.9(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
O5 C13 O6 123.4(4) . . ?
O5 C13 C12 117.9(4) . . ?
O6 C13 C12 118.7(3) . . ?
C26 C27 C25 120.9(4) . 2_755 ?
C26 C27 H27 119.6 . . ?
C25 C27 H27 119.6 2_755 . ?
H1B O1W H1A 106(5) . . ?
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 O2 2.186(3) . ?
Cd1 O6 2.241(2) 2_775 ?
Cd1 O1 2.248(2) 2_665 ?
Cd1 N1 2.340(3) . ?
Cd1 N3 2.411(3) . ?
Cd1 O1W 2.470(4) . ?
O4 C9 1.381(3) . ?
O4 C8 1.410(4) . ?
O3 C5 1.382(3) . ?
O3 C8 1.398(4) . ?
O1 C1 1.251(4) . ?
O1 Cd1 2.248(2) 2_665 ?
N3 C20 1.338(4) . ?
N3 C19 1.341(4) . ?
C2 C7 1.383(4) . ?
C2 C3 1.386(4) . ?
C2 C1 1.497(4) . ?
O6 C13 1.228(5) . ?
O6 Cd1 2.241(2) 2_775 ?
C1 O2 1.247(4) . ?
C19 C23 1.385(5) . ?
C19 C18 1.475(4) . ?
N1 C18 1.318(4) . ?
N1 C16 1.373(4) . ?
C12 C14 1.376(4) . ?
C12 C11 1.383(5) . ?
C12 C13 1.504(4) . ?
C9 C10 1.376(5) . ?
C9 C15 1.383(4) . ?
N2 C18 1.365(4) . ?
N2 C17 1.370(5) . ?
N2 C24 1.474(4) . ?
C15 C14 1.385(4) . ?
C15 H15 0.9300 . ?
C6 C5 1.378(5) . ?
C6 C7 1.383(5) . ?
C6 H6 0.9300 . ?
C3 C4 1.380(4) . ?
C3 H3 0.9300 . ?
C20 C21 1.383(5) . ?
C20 H20 0.9300 . ?
C25 C26 1.381(5) . ?
C25 C27 1.387(5) 2_755 ?
C25 C24 1.505(5) . ?
C23 C22 1.383(5) . ?
C23 H23 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C5 C4 1.386(4) . ?
C21 C22 1.372(5) . ?
C21 H21 0.9300 . ?
C14 H14 0.9300 . ?
C10 C11 1.370(5) . ?
C10 H10 0.9300 . ?
C7 H7 0.9300 . ?
C4 H4 0.9300 . ?
C26 C27 1.377(6) . ?
C26 H26 0.9300 . ?
C11 H11 0.9300 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C16 C17 1.345(6) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C22 H22 0.9300 . ?
C13 O5 1.215(6) . ?
C27 C25 1.387(5) 2_755 ?
C27 H27 0.9300 . ?
O1W H1B 0.87(6) . ?
O1W H1A 0.87(5) . ?
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
O2 Cd1 N3 C20 121.2(4) . . . . ?
O6 Cd1 N3 C20 23.7(3) 2_775 . . . ?
O1 Cd1 N3 C20 -69.4(3) 2_665 . . . ?
N1 Cd1 N3 C20 -163.7(3) . . . . ?
O1W Cd1 N3 C20 117.4(3) . . . . ?
O2 Cd1 N3 C19 -68.3(4) . . . . ?
O6 Cd1 N3 C19 -165.8(2) 2_775 . . . ?
O1 Cd1 N3 C19 101.1(2) 2_665 . . . ?
N1 Cd1 N3 C19 6.8(2) . . . . ?
O1W Cd1 N3 C19 -72.1(2) . . . . ?
Cd1 O1 C1 O2 57.7(5) 2_665 . . . ?
Cd1 O1 C1 C2 -123.0(3) 2_665 . . . ?
C7 C2 C1 O2 24.6(4) . . . . ?
C3 C2 C1 O2 -154.4(3) . . . . ?
C7 C2 C1 O1 -154.8(3) . . . . ?
C3 C2 C1 O1 26.2(4) . . . . ?
C20 N3 C19 C23 -1.5(5) . . . . ?
Cd1 N3 C19 C23 -172.5(3) . . . . ?
C20 N3 C19 C18 174.7(3) . . . . ?
Cd1 N3 C19 C18 3.8(3) . . . . ?
O2 Cd1 N1 C18 146.5(3) . . . . ?
O6 Cd1 N1 C18 6.9(5) 2_775 . . . ?
O1 Cd1 N1 C18 -103.8(3) 2_665 . . . ?
N3 Cd1 N1 C18 -17.5(2) . . . . ?
O1W Cd1 N1 C18 68.2(3) . . . . ?
O2 Cd1 N1 C16 2.1(4) . . . . ?
O6 Cd1 N1 C16 -137.5(4) 2_775 . . . ?
O1 Cd1 N1 C16 111.8(4) 2_665 . . . ?
N3 Cd1 N1 C16 -162.0(4) . . . . ?
O1W Cd1 N1 C16 -76.2(4) . . . . ?
C8 O4 C9 C10 166.9(3) . . . . ?
C8 O4 C9 C15 -13.6(4) . . . . ?
C10 C9 C15 C14 0.8(5) . . . . ?
O4 C9 C15 C14 -178.6(3) . . . . ?
C16 N1 C18 N2 0.5(4) . . . . ?
Cd1 N1 C18 N2 -152.9(2) . . . . ?
C16 N1 C18 C19 -178.8(3) . . . . ?
Cd1 N1 C18 C19 27.9(4) . . . . ?
C17 N2 C18 N1 0.1(4) . . . . ?
C24 N2 C18 N1 168.1(4) . . . . ?
C17 N2 C18 C19 179.2(4) . . . . ?
C24 N2 C18 C19 -12.8(6) . . . . ?
N3 C19 C18 N1 -21.6(5) . . . . ?
C23 C19 C18 N1 154.4(4) . . . . ?
N3 C19 C18 N2 159.3(3) . . . . ?
C23 C19 C18 N2 -24.6(6) . . . . ?
O1 C1 O2 Cd1 22.2(6) . . . . ?
C2 C1 O2 Cd1 -157.2(3) . . . . ?
O6 Cd1 O2 C1 -163.9(4) 2_775 . . . ?
O1 Cd1 O2 C1 -70.9(4) 2_665 . . . ?
N1 Cd1 O2 C1 27.8(4) . . . . ?
N3 Cd1 O2 C1 98.0(4) . . . . ?
O1W Cd1 O2 C1 101.8(4) . . . . ?
C7 C2 C3 C4 -0.1(5) . . . . ?
C1 C2 C3 C4 178.8(3) . . . . ?
C19 N3 C20 C21 0.3(5) . . . . ?
Cd1 N3 C20 C21 170.6(3) . . . . ?
N3 C19 C23 C22 1.4(5) . . . . ?
C18 C19 C23 C22 -174.4(3) . . . . ?
C5 O3 C8 O4 65.9(4) . . . . ?
C9 O4 C8 O3 68.5(3) . . . . ?
C7 C6 C5 O3 -177.8(3) . . . . ?
C7 C6 C5 C4 1.5(5) . . . . ?
C8 O3 C5 C6 -169.0(3) . . . . ?
C8 O3 C5 C4 11.8(4) . . . . ?
N3 C20 C21 C22 0.9(5) . . . . ?
C11 C12 C14 C15 -1.0(5) . . . . ?
C13 C12 C14 C15 178.2(3) . . . . ?
C9 C15 C14 C12 0.5(5) . . . . ?
O4 C9 C10 C11 177.8(3) . . . . ?
C15 C9 C10 C11 -1.7(5) . . . . ?
C5 C6 C7 C2 2.3(5) . . . . ?
C3 C2 C7 C6 -3.0(5) . . . . ?
C1 C2 C7 C6 178.0(3) . . . . ?
C2 C3 C4 C5 3.8(5) . . . . ?
C6 C5 C4 C3 -4.5(5) . . . . ?
O3 C5 C4 C3 174.7(3) . . . . ?
C27 C25 C26 C27 -0.2(6) 2_755 . . . ?
C24 C25 C26 C27 -177.5(3) . . . . ?
C9 C10 C11 C12 1.2(6) . . . . ?
C14 C12 C11 C10 0.1(6) . . . . ?
C13 C12 C11 C10 -179.1(4) . . . . ?
C18 N2 C24 C25 -56.9(5) . . . . ?
C17 N2 C24 C25 109.2(4) . . . . ?
C26 C25 C24 N2 -34.5(5) . . . . ?
C27 C25 C24 N2 148.2(3) 2_755 . . . ?
C18 N1 C16 C17 -0.9(5) . . . . ?
Cd1 N1 C16 C17 145.5(3) . . . . ?
N1 C16 C17 N2 0.9(5) . . . . ?
C18 N2 C17 C16 -0.6(5) . . . . ?
C24 N2 C17 C16 -169.4(4) . . . . ?
C20 C21 C22 C23 -1.0(6) . . . . ?
C19 C23 C22 C21 -0.1(6) . . . . ?
Cd1 O6 C13 O5 10.2(7) 2_775 . . . ?
Cd1 O6 C13 C12 -168.9(3) 2_775 . . . ?
C14 C12 C13 O5 -168.8(6) . . . . ?
C11 C12 C13 O5 10.4(8) . . . . ?
C14 C12 C13 O6 10.3(6) . . . . ?
C11 C12 C13 O6 -170.5(4) . . . . ?
C25 C26 C27 C25 0.2(6) . . . 2_755 ?
