#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:32:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180341 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/10/7201046.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_7201046
loop_
_publ_author_name
'Xu, Guang-Juan'
'Zhao, Ya-Hui'
'Shao, Kui-Zhan'
'Lan, Ya-Qian'
'Wang, Xin-Long'
'Su, Zhong-Min'
'Yan, Li-Kai'
_publ_section_title
;
 Three novel 3D (3,8)-connected metal--organic frameworks constructed
 from flexible-rigid mixed ligands
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1842
_journal_paper_doi               10.1039/b904000e
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C46 H40 Cd2 N4 O15'
_chemical_formula_sum            'C46 H40 Cd2 N4 O15'
_chemical_formula_weight         1113.62
_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                112.591(3)
_cell_angle_beta                 107.961(3)
_cell_angle_gamma                101.658(3)
_cell_formula_units_Z            1
_cell_length_a                   10.400(2)
_cell_length_b                   11.480(2)
_cell_length_c                   12.407(2)
_cell_measurement_reflns_used    'total reflection'
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      1.33
_cell_volume                     1211.3(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area-detector'
_diffrn_measurement_method       'φ and 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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0919
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6138
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.97
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_T_max  0.8331
_exptl_absorpt_correction_T_min  0.7975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.315
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0647
_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)+(0.1008P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1529
_refine_ls_wR_factor_ref         0.1820
_reflns_number_gt                2763
_reflns_number_total             4197
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b904000e.txt
_cod_data_source_block           complex-2
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7201046
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 -0.06363(7) 0.30162(6) 0.42988(6) 0.0458(3) Uani 1 1 d . . .
C1 C 0.9288(10) 0.4290(10) 1.2813(9) 0.051(2) Uani 1 1 d . . .
C2 C 0.9209(9) 0.4921(8) 1.1947(8) 0.0456(19) Uani 1 1 d . . .
C3 C 0.7939(10) 0.4442(9) 1.0870(8) 0.054(2) Uani 1 1 d . . .
H3 H 0.7157 0.3713 1.0670 0.065 Uiso 1 1 calc R . .
C4 C 0.7811(9) 0.5046(9) 1.0066(8) 0.049(2) Uani 1 1 d . . .
C5 C 0.8991(10) 0.6108(8) 1.0351(8) 0.048(2) Uani 1 1 d . . .
C6 C 1.0262(11) 0.6578(9) 1.1429(8) 0.055(2) Uani 1 1 d . . .
H6 H 1.1054 0.7290 1.1617 0.066 Uiso 1 1 calc R . .
C7 C 1.0380(10) 0.6002(8) 1.2242(8) 0.051(2) Uani 1 1 d . . .
H7 H 1.1237 0.6341 1.2978 0.061 Uiso 1 1 calc R . .
C8 C 0.5358(11) 0.3581(11) 0.8690(11) 0.082(3) Uani 1 1 d . . .
H8A H 0.5172 0.3757 0.9446 0.098 Uiso 1 1 calc R . .
H8B H 0.5536 0.2740 0.8415 0.098 Uiso 1 1 calc R . .
C9 C 0.4047(10) 0.3460(10) 0.7610(9) 0.061(2) Uani 1 1 d . . .
C10 C 0.2758(11) 0.2433(10) 0.7099(10) 0.073(3) Uani 1 1 d . . .
H10 H 0.2700 0.1787 0.7378 0.088 Uiso 1 1 calc R . .
C11 C 0.1556(11) 0.2345(9) 0.6186(10) 0.067(3) Uani 1 1 d . . .
H11 H 0.0689 0.1634 0.5854 0.081 Uiso 1 1 calc R . .
C12 C 0.2823(10) 0.4233(10) 0.6232(9) 0.059(2) Uani 1 1 d . . .
H12 H 0.2857 0.4866 0.5938 0.071 Uiso 1 1 calc R . .
C13 C 0.4092(10) 0.4378(10) 0.7163(9) 0.062(2) Uani 1 1 d . . .
H13 H 0.4956 0.5086 0.7476 0.074 Uiso 1 1 calc R . .
C14 C 0.9858(12) 0.7805(9) 0.9802(9) 0.065(3) Uani 1 1 d . . .
H14A H 0.9690 0.7914 0.9039 0.077 Uiso 1 1 calc R . .
H14B H 1.0812 0.7751 1.0100 0.077 Uiso 1 1 calc R . .
C15 C 0.9827(10) 0.9022(8) 1.0838(8) 0.050(2) Uani 1 1 d . . .
C16 C 0.8497(11) 0.9078(9) 1.0793(9) 0.064(2) Uani 1 1 d . . .
H16 H 0.7641 0.8374 1.0138 0.076 Uiso 1 1 calc R . .
C17 C 0.8459(10) 1.0194(10) 1.1732(9) 0.062(2) Uani 1 1 d . . .
H17 H 0.7560 1.0233 1.1685 0.074 Uiso 1 1 calc R . .
C18 C 1.0947(11) 1.1154(10) 1.2730(9) 0.059(2) Uani 1 1 d . . .
H18 H 1.1795 1.1866 1.3390 0.070 Uiso 1 1 calc R . .
C19 C 1.1064(10) 1.0078(10) 1.1822(10) 0.060(2) Uani 1 1 d . . .
H19 H 1.1972 1.0066 1.1875 0.072 Uiso 1 1 calc R . .
C20 C -0.2896(12) 0.1511(11) 0.4499(10) 0.070(3) Uani 1 1 d . . .
C21 C -0.4005(10) 0.0731(10) 0.4747(10) 0.063(2) Uani 1 1 d . . .
C22 C -0.3709(12) -0.0137(13) 0.5182(12) 0.090(4) Uani 1 1 d . . .
H22 H -0.2811 -0.0229 0.5337 0.109 Uiso 1 1 calc R . .
C23 C -0.4717(13) -0.0901(12) 0.5404(12) 0.091(4) Uani 1 1 d . . .
H23 H -0.4509 -0.1531 0.5657 0.110 Uiso 1 1 calc R . .
N1 N 0.1574(8) 0.3247(7) 0.5745(7) 0.0524(17) Uani 1 1 d . . .
N2 N 0.9666(8) 1.1230(7) 1.2714(7) 0.0493(17) Uani 1 1 d . . .
O1 O 0.8265(7) 0.3244(7) 1.2457(6) 0.0660(17) Uani 1 1 d . . .
O2 O 1.0377(7) 0.4862(6) 1.3900(6) 0.0583(15) Uani 1 1 d . . .
O3 O 0.6597(7) 0.4667(7) 0.8997(6) 0.0701(18) Uani 1 1 d . . .
O4 O 0.8788(7) 0.6574(6) 0.9470(5) 0.0583(16) Uani 1 1 d . . .
O5 O -0.1750(9) 0.1293(8) 0.4647(8) 0.093(2) Uani 1 1 d . . .
O6 O -0.3089(9) 0.2404(9) 0.4198(9) 0.101(3) Uani 1 1 d . . .
O1W O 0.6972(17) 0.533(2) 0.6558(16) 0.101(5) Uani 0.50 1 d P . .
O2W O 0.526(2) 0.1702(19) 0.089(3) 0.225(17) Uani 0.50 1 d P . .
O3W O 0.571(2) 0.744(3) 0.724(3) 0.219(16) Uani 0.50 1 d P . .
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 O5 87.7(3) . . ?
N1 Cd1 O1 143.5(2) . 1_454 ?
O5 Cd1 O1 123.1(3) . 1_454 ?
N1 Cd1 N2 85.7(2) . 1_444 ?
O5 Cd1 N2 84.0(3) . 1_444 ?
O1 Cd1 N2 79.4(2) 1_454 1_444 ?
N1 Cd1 O6 131.9(3) . . ?
O5 Cd1 O6 53.4(3) . . ?
O1 Cd1 O6 84.6(3) 1_454 . ?
N2 Cd1 O6 113.0(3) 1_444 . ?
N1 Cd1 O2 95.9(2) . 1_454 ?
O5 Cd1 O2 176.0(3) . 1_454 ?
O1 Cd1 O2 54.3(2) 1_454 1_454 ?
N2 Cd1 O2 98.2(2) 1_444 1_454 ?
O6 Cd1 O2 122.6(3) . 1_454 ?
N1 Cd1 O2 85.2(2) . 2_667 ?
O5 Cd1 O2 104.2(2) . 2_667 ?
O1 Cd1 O2 103.2(2) 1_454 2_667 ?
N2 Cd1 O2 167.4(2) 1_444 2_667 ?
O6 Cd1 O2 79.6(3) . 2_667 ?
O2 Cd1 O2 74.2(2) 1_454 2_667 ?
N1 Cd1 C1 120.5(3) . 1_454 ?
O5 Cd1 C1 150.0(3) . 1_454 ?
O1 Cd1 C1 26.9(2) 1_454 1_454 ?
N2 Cd1 C1 87.7(2) 1_444 1_454 ?
O6 Cd1 C1 104.9(3) . 1_454 ?
O2 Cd1 C1 27.5(2) 1_454 1_454 ?
O2 Cd1 C1 89.5(2) 2_667 1_454 ?
O1 C1 O2 122.2(8) . . ?
O1 C1 C2 119.1(8) . . ?
O2 C1 C2 118.7(8) . . ?
O1 C1 Cd1 58.7(4) . 1_656 ?
O2 C1 Cd1 63.5(4) . 1_656 ?
C2 C1 Cd1 177.3(7) . 1_656 ?
C3 C2 C7 119.8(7) . . ?
C3 C2 C1 119.1(8) . . ?
C7 C2 C1 121.0(8) . . ?
C2 C3 C4 120.6(8) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
O3 C4 C5 115.5(7) . . ?
O3 C4 C3 125.1(8) . . ?
C5 C4 C3 119.4(8) . . ?
O4 C5 C6 125.3(8) . . ?
O4 C5 C4 115.0(8) . . ?
C6 C5 C4 119.6(7) . . ?
C5 C6 C7 121.0(8) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C2 C7 C6 119.5(8) . . ?
C2 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
O3 C8 C9 108.9(8) . . ?
O3 C8 H8A 109.9 . . ?
C9 C8 H8A 109.9 . . ?
O3 C8 H8B 109.9 . . ?
C9 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C10 C9 C13 118.0(9) . . ?
C10 C9 C8 119.3(8) . . ?
C13 C9 C8 122.6(9) . . ?
C11 C10 C9 120.5(9) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
N1 C11 C10 122.4(9) . . ?
N1 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
N1 C12 C13 123.5(8) . . ?
N1 C12 H12 118.3 . . ?
C13 C12 H12 118.3 . . ?
C9 C13 C12 118.6(9) . . ?
C9 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
O4 C14 C15 112.0(7) . . ?
O4 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
O4 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C19 C15 C16 118.6(9) . . ?
C19 C15 C14 122.7(9) . . ?
C16 C15 C14 118.7(9) . . ?
C17 C16 C15 119.0(9) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
N2 C17 C16 122.9(9) . . ?
N2 C17 H17 118.5 . . ?
C16 C17 H17 118.5 . . ?
N2 C18 C19 123.3(9) . . ?
N2 C18 H18 118.4 . . ?
C19 C18 H18 118.4 . . ?
C15 C19 C18 119.3(9) . . ?
C15 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
O5 C20 O6 120.3(9) . . ?
O5 C20 C21 118.7(10) . . ?
O6 C20 C21 120.9(10) . . ?
C22 C21 C23 118.1(9) . 2_456 ?
C22 C21 C20 119.5(10) . . ?
C23 C21 C20 122.3(10) 2_456 . ?
C21 C22 C23 121.5(10) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C21 C23 C22 120.3(10) 2_456 . ?
C21 C23 H23 119.9 2_456 . ?
C22 C23 H23 119.9 . . ?
C12 N1 C11 117.0(8) . . ?
C12 N1 Cd1 125.7(6) . . ?
C11 N1 Cd1 117.2(6) . . ?
C17 N2 C18 116.8(8) . . ?
C17 N2 Cd1 117.7(6) . 1_666 ?
C18 N2 Cd1 125.5(6) . 1_666 ?
C1 O1 Cd1 94.4(5) . 1_656 ?
C1 O2 Cd1 89.0(5) . 1_656 ?
C1 O2 Cd1 120.6(5) . 2_667 ?
Cd1 O2 Cd1 105.8(2) 1_656 2_667 ?
C4 O3 C8 116.6(7) . . ?
C5 O4 C14 118.1(7) . . ?
C20 O5 Cd1 96.0(7) . . ?
C20 O6 Cd1 90.2(7) . . ?
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 2.328(7) . ?
Cd1 O5 2.341(7) . ?
Cd1 O1 2.359(6) 1_454 ?
Cd1 N2 2.390(7) 1_444 ?
Cd1 O6 2.456(7) . ?
Cd1 O2 2.464(6) 1_454 ?
Cd1 O2 2.486(6) 2_667 ?
Cd1 C1 2.752(9) 1_454 ?
C1 O1 1.247(10) . ?
C1 O2 1.269(10) . ?
C1 C2 1.501(11) . ?
C1 Cd1 2.752(9) 1_656 ?
C2 C3 1.374(11) . ?
C2 C7 1.387(11) . ?
C3 C4 1.406(10) . ?
C3 H3 0.9300 . ?
C4 O3 1.358(10) . ?
C4 C5 1.384(12) . ?
C5 O4 1.370(9) . ?
C5 C6 1.376(12) . ?
C6 C7 1.391(11) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O3 1.429(11) . ?
C8 C9 1.525(13) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.361(13) . ?
C9 C13 1.366(11) . ?
C10 C11 1.358(13) . ?
C10 H10 0.9300 . ?
C11 N1 1.344(10) . ?
C11 H11 0.9300 . ?
C12 N1 1.315(11) . ?
C12 C13 1.388(12) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O4 1.428(10) . ?
C14 C15 1.506(12) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C19 1.371(13) . ?
C15 C16 1.382(13) . ?
C16 C17 1.380(12) . ?
C16 H16 0.9300 . ?
C17 N2 1.347(11) . ?
C17 H17 0.9300 . ?
C18 N2 1.348(11) . ?
C18 C19 1.373(12) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 O5 1.239(13) . ?
C20 O6 1.250(12) . ?
C20 C21 1.496(13) . ?
C21 C22 1.346(13) . ?
C21 C23 1.349(14) 2_456 ?
C22 C23 1.391(13) . ?
C22 H22 0.9300 . ?
C23 C21 1.349(14) 2_456 ?
C23 H23 0.9300 . ?
N2 Cd1 2.390(7) 1_666 ?
O1 Cd1 2.359(6) 1_656 ?
O2 Cd1 2.464(6) 1_656 ?
O2 Cd1 2.486(6) 2_667 ?
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 C1 C2 C3 8.5(12) . . . . ?
O2 C1 C2 C3 -169.6(8) . . . . ?
Cd1 C1 C2 C3 42(13) 1_656 . . . ?
O1 C1 C2 C7 -173.5(8) . . . . ?
O2 C1 C2 C7 8.4(12) . . . . ?
Cd1 C1 C2 C7 -140(12) 1_656 . . . ?
C7 C2 C3 C4 -0.5(12) . . . . ?
C1 C2 C3 C4 177.5(7) . . . . ?
C2 C3 C4 O3 -178.6(8) . . . . ?
C2 C3 C4 C5 1.7(13) . . . . ?
O3 C4 C5 O4 -3.5(11) . . . . ?
C3 C4 C5 O4 176.2(7) . . . . ?
O3 C4 C5 C6 178.9(8) . . . . ?
C3 C4 C5 C6 -1.4(12) . . . . ?
O4 C5 C6 C7 -177.5(7) . . . . ?
C4 C5 C6 C7 -0.1(13) . . . . ?
C3 C2 C7 C6 -1.0(12) . . . . ?
C1 C2 C7 C6 -179.0(7) . . . . ?
C5 C6 C7 C2 1.3(13) . . . . ?
O3 C8 C9 C10 175.8(9) . . . . ?
O3 C8 C9 C13 -7.0(15) . . . . ?
C13 C9 C10 C11 -0.9(16) . . . . ?
C8 C9 C10 C11 176.4(10) . . . . ?
C9 C10 C11 N1 0.1(17) . . . . ?
C10 C9 C13 C12 1.1(15) . . . . ?
C8 C9 C13 C12 -176.1(9) . . . . ?
N1 C12 C13 C9 -0.7(14) . . . . ?
O4 C14 C15 C19 140.2(8) . . . . ?
O4 C14 C15 C16 -40.0(11) . . . . ?
C19 C15 C16 C17 0.3(13) . . . . ?
C14 C15 C16 C17 -179.5(8) . . . . ?
C15 C16 C17 N2 -1.3(14) . . . . ?
C16 C15 C19 C18 0.1(13) . . . . ?
C14 C15 C19 C18 179.9(8) . . . . ?
N2 C18 C19 C15 0.4(13) . . . . ?
O5 C20 C21 C22 3.2(16) . . . . ?
O6 C20 C21 C22 -174.0(11) . . . . ?
O5 C20 C21 C23 -179.4(11) . . . 2_456 ?
O6 C20 C21 C23 3.4(17) . . . 2_456 ?
C23 C21 C22 C23 4(2) 2_456 . . . ?
C20 C21 C22 C23 -178.9(11) . . . . ?
C21 C22 C23 C21 -4(2) . . . 2_456 ?
C13 C12 N1 C11 -0.1(14) . . . . ?
C13 C12 N1 Cd1 175.2(7) . . . . ?
C10 C11 N1 C12 0.4(14) . . . . ?
C10 C11 N1 Cd1 -175.3(8) . . . . ?
O5 Cd1 N1 C12 -169.6(7) . . . . ?
O1 Cd1 N1 C12 40.6(9) 1_454 . . . ?
N2 Cd1 N1 C12 106.3(7) 1_444 . . . ?
O6 Cd1 N1 C12 -136.5(7) . . . . ?
O2 Cd1 N1 C12 8.5(7) 1_454 . . . ?
O2 Cd1 N1 C12 -65.1(7) 2_667 . . . ?
C1 Cd1 N1 C12 21.5(8) 1_454 . . . ?
O5 Cd1 N1 C11 5.7(7) . . . . ?
O1 Cd1 N1 C11 -144.1(6) 1_454 . . . ?
N2 Cd1 N1 C11 -78.4(7) 1_444 . . . ?
O6 Cd1 N1 C11 38.9(8) . . . . ?
O2 Cd1 N1 C11 -176.2(6) 1_454 . . . ?
O2 Cd1 N1 C11 110.2(7) 2_667 . . . ?
C1 Cd1 N1 C11 -163.2(6) 1_454 . . . ?
C16 C17 N2 C18 1.7(13) . . . . ?
C16 C17 N2 Cd1 -177.0(7) . . . 1_666 ?
C19 C18 N2 C17 -1.3(12) . . . . ?
C19 C18 N2 Cd1 177.3(6) . . . 1_666 ?
O2 C1 O1 Cd1 -3.7(9) . . . 1_656 ?
C2 C1 O1 Cd1 178.3(6) . . . 1_656 ?
O1 C1 O2 Cd1 3.6(8) . . . 1_656 ?
C2 C1 O2 Cd1 -178.4(6) . . . 1_656 ?
O1 C1 O2 Cd1 -104.2(8) . . . 2_667 ?
C2 C1 O2 Cd1 73.8(8) . . . 2_667 ?
Cd1 C1 O2 Cd1 -107.8(4) 1_656 . . 2_667 ?
C5 C4 O3 C8 -179.4(8) . . . . ?
C3 C4 O3 C8 0.9(13) . . . . ?
C9 C8 O3 C4 170.6(8) . . . . ?
C6 C5 O4 C14 -12.9(11) . . . . ?
C4 C5 O4 C14 169.7(7) . . . . ?
C15 C14 O4 C5 -70.7(10) . . . . ?
O6 C20 O5 Cd1 2.9(12) . . . . ?
C21 C20 O5 Cd1 -174.4(8) . . . . ?
N1 Cd1 O5 C20 148.0(7) . . . . ?
O1 Cd1 O5 C20 -53.0(8) 1_454 . . . ?
N2 Cd1 O5 C20 -126.2(7) 1_444 . . . ?
O6 Cd1 O5 C20 -1.6(6) . . . . ?
O2 Cd1 O5 C20 -3(4) 1_454 . . . ?
O2 Cd1 O5 C20 63.6(7) 2_667 . . . ?
C1 Cd1 O5 C20 -51.4(9) 1_454 . . . ?
O5 C20 O6 Cd1 -2.7(11) . . . . ?
C21 C20 O6 Cd1 174.5(9) . . . . ?
N1 Cd1 O6 C20 -41.3(8) . . . . ?
O5 Cd1 O6 C20 1.5(6) . . . . ?
O1 Cd1 O6 C20 140.5(7) 1_454 . . . ?
N2 Cd1 O6 C20 64.3(7) 1_444 . . . ?
O2 Cd1 O6 C20 -178.6(6) 1_454 . . . ?
O2 Cd1 O6 C20 -115.0(7) 2_667 . . . ?
C1 Cd1 O6 C20 158.3(6) 1_454 . . . ?
