#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:50:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179157 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/18/4311847.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_4311847
loop_
_publ_author_name
'Ru-Qiang Zou'
'Xian-He Bu'
'Ruo-Hua Zhang'
_publ_contact_author
;
  Xian-He Bu
  Department of Chemistry, Nankai University, Tianjin 300071,China
;
_publ_contact_author_email       buxh@nankai.edu.cn
_publ_section_title
;
 Novel Eclipsed 2D Cadmium(II) Coordination Polymers with Open-Channel
 Structure Constructed from Terephthalate and 3-(2-Pyridyl)pyrazole:
 Crystal Structures, Emission Properties, and Inclusion of Guest Molecules
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5382
_journal_page_last               5386
_journal_paper_doi               10.1021/ic049625e
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C21 H15 Cd N3 O4'
_chemical_formula_weight         485.76
_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                94.659(5)
_cell_angle_beta                 114.699(5)
_cell_angle_gamma                105.995(5)
_cell_formula_units_Z            2
_cell_length_a                   10.352(3)
_cell_length_b                   10.373(4)
_cell_length_c                   12.158(4)
_cell_measurement_reflns_used    680
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.98
_cell_measurement_theta_min      3.26
_cell_volume                     1111.0(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART 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     0.71073
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6423
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         2.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.900514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4490
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0428
_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)+(0.0644P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1123
_reflns_number_gt                3683
_reflns_number_total             4490
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic049625esi20040322_123820_5.cif
_cod_data_source_block           complex5
_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 

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_database_code               4311847
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 0.61749(3) 0.18083(3) 0.11059(3) 0.03288(13) Uani 1 1 d . . .
C1 C 0.4843(8) 0.3384(7) -0.2406(6) 0.0742(18) Uani 1 1 d . . .
H1A H 0.4349 0.3311 -0.3259 0.089 Uiso 1 1 calc R . .
C2 C 0.5660(7) 0.4565(6) -0.1534(7) 0.0713(18) Uani 1 1 d . . .
H2A H 0.5846 0.5458 -0.1653 0.086 Uiso 1 1 calc R . .
C3 C 0.6167(5) 0.4150(5) -0.0405(5) 0.0477(12) Uani 1 1 d . . .
C4 C 0.7118(6) 0.4964(5) 0.0869(6) 0.0557(14) Uani 1 1 d . . .
C5 C 0.7763(8) 0.6393(6) 0.1146(8) 0.084(2) Uani 1 1 d . . .
H5A H 0.7579 0.6871 0.0513 0.101 Uiso 1 1 calc R . .
C6 C 0.8660(9) 0.7078(7) 0.2346(11) 0.117(4) Uani 1 1 d . . .
H6A H 0.9107 0.8031 0.2544 0.141 Uiso 1 1 calc R . .
C7 C 0.8912(8) 0.6344(8) 0.3293(9) 0.108(3) Uani 1 1 d . . .
H7A H 0.9516 0.6801 0.4122 0.130 Uiso 1 1 calc R . .
C8 C 0.8246(7) 0.4936(7) 0.2966(7) 0.0750(18) Uani 1 1 d . . .
H8A H 0.8413 0.4441 0.3586 0.090 Uiso 1 1 calc R . .
C9 C 0.8024(6) 0.1041(5) 0.3090(4) 0.0457(11) Uani 1 1 d . . .
C10 C 0.9047(5) 0.0505(5) 0.4094(4) 0.0422(11) Uani 1 1 d . . .
C11 C 1.0535(5) 0.0777(5) 0.4311(4) 0.0466(11) Uani 1 1 d . . .
H11A H 1.0903 0.1309 0.3856 0.056 Uiso 1 1 calc R . .
C12 C 0.8530(5) -0.0254(6) 0.4792(4) 0.0493(12) Uani 1 1 d . . .
H12A H 0.7541 -0.0420 0.4662 0.059 Uiso 1 1 calc R . .
C13 C 0.3159(4) 0.0794(4) 0.0553(4) 0.0324(9) Uani 1 1 d . . .
C14 C 0.1519(4) 0.0366(4) 0.0265(4) 0.0336(9) Uani 1 1 d . . .
C15 C 0.1053(5) 0.1124(5) 0.0922(5) 0.0517(13) Uani 1 1 d . . .
H15A H 0.1760 0.1886 0.1554 0.062 Uiso 1 1 calc R . .
C16 C -0.0444(5) 0.0758(5) 0.0645(5) 0.0511(13) Uani 1 1 d . . .
H16A H -0.0736 0.1289 0.1089 0.061 Uiso 1 1 calc R . .
N1 N 0.4863(5) 0.2317(5) -0.1832(4) 0.0523(10) Uani 1 1 d . . .
H1B H 0.4416 0.1463 -0.2209 0.063 Uiso 1 1 calc R . .
N2 N 0.5672(5) 0.2774(4) -0.0596(4) 0.0429(9) Uani 1 1 d . . .
N3 N 0.7352(4) 0.4252(4) 0.1765(4) 0.0536(11) Uani 1 1 d . . .
O1 O 0.8613(4) 0.1995(4) 0.2694(3) 0.0557(9) Uani 1 1 d . . .
O2 O 0.6609(4) 0.0495(4) 0.2681(3) 0.0514(8) Uani 1 1 d . . .
O3 O 0.4050(3) 0.1923(3) 0.1295(3) 0.0469(8) Uani 1 1 d . . .
O4 O 0.6400(3) -0.0040(3) -0.0033(3) 0.0419(7) Uani 1 1 d . . .
C22 C 0.6309(14) 0.1902(10) 0.5798(14) 0.181(10) Uani 0.50 1 d PGU . .
H22A H 0.6019 0.0992 0.5865 0.217 Uiso 0.50 1 calc PR . .
C23 C 0.5645(14) 0.2240(17) 0.4658(12) 0.32(3) Uani 0.50 1 d PG . .
H23A H 0.4911 0.1556 0.3962 0.382 Uiso 0.50 1 calc PR . .
C20 C 0.6079(16) 0.3600(19) 0.4558(11) 0.205(16) Uani 0.50 1 d PG . .
H20A H 0.5635 0.3826 0.3795 0.247 Uiso 0.50 1 calc PR . .
C19 C 0.7176(15) 0.4623(14) 0.5598(14) 0.143(9) Uani 0.50 1 d PG . .
H19A H 0.7467 0.5533 0.5531 0.171 Uiso 0.50 1 calc PR . .
C21 C 0.7840(12) 0.4285(9) 0.6738(12) 0.152(10) Uani 0.50 1 d PG . .
C26 C 0.7406(12) 0.2925(9) 0.6838(12) 0.141(10) Uani 0.50 1 d PG . .
C18 C 0.8070(15) 0.2587(15) 0.7978(14) 0.92(8) Uani 0.50 1 d PG . .
H18A H 0.7780 0.1677 0.8045 1.107 Uiso 0.50 1 calc PR . .
C24 C 0.9167(14) 0.361(2) 0.9018(12) 0.77(12) Uani 0.50 1 d PG . .
H24A H 0.9611 0.3383 0.9781 0.926 Uiso 0.50 1 calc PR . .
C25 C 0.9601(12) 0.4970(18) 0.8918(13) 0.90(11) Uani 0.50 1 d PG . .
H25A H 1.0335 0.5654 0.9614 1.079 Uiso 0.50 1 calc PR . .
C17 C 0.8937(13) 0.5308(11) 0.7778(15) 0.210(17) Uani 0.50 1 d PG . .
H17A H 0.9228 0.6218 0.7711 0.252 Uiso 0.50 1 calc 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
N2 Cd1 O3 94.68(13) . . ?
N2 Cd1 N3 70.17(15) . . ?
O3 Cd1 N3 91.38(12) . . ?
N2 Cd1 O1 126.94(13) . . ?
O3 Cd1 O1 129.22(12) . . ?
N3 Cd1 O1 79.44(13) . . ?
N2 Cd1 O4 88.17(12) . . ?
O3 Cd1 O4 128.36(10) . . ?
N3 Cd1 O4 136.78(12) . . ?
O1 Cd1 O4 85.42(11) . . ?
N2 Cd1 O2 171.68(12) . . ?
O3 Cd1 O2 88.24(12) . . ?
N3 Cd1 O2 117.61(14) . . ?
O1 Cd1 O2 55.06(12) . . ?
O4 Cd1 O2 83.93(11) . . ?
N2 Cd1 O4 90.69(12) . 2_655 ?
O3 Cd1 O4 53.90(10) . 2_655 ?
N3 Cd1 O4 139.58(11) . 2_655 ?
O1 Cd1 O4 136.93(12) . 2_655 ?
O4 Cd1 O4 74.55(10) . 2_655 ?
O2 Cd1 O4 84.73(11) . 2_655 ?
N2 Cd1 C9 153.10(15) . . ?
O3 Cd1 C9 110.91(14) . . ?
N3 Cd1 C9 100.06(15) . . ?
O1 Cd1 C9 27.43(13) . . ?
O4 Cd1 C9 82.48(12) . . ?
O2 Cd1 C9 27.71(14) . . ?
O4 Cd1 C9 110.78(14) 2_655 . ?
C2 C1 N1 108.4(6) . . ?
C2 C1 H1A 125.8 . . ?
N1 C1 H1A 125.8 . . ?
C1 C2 C3 104.7(5) . . ?
C1 C2 H2A 127.6 . . ?
C3 C2 H2A 127.6 . . ?
N2 C3 C2 110.8(5) . . ?
N2 C3 C4 118.7(4) . . ?
C2 C3 C4 130.5(5) . . ?
N3 C4 C5 121.5(6) . . ?
N3 C4 C3 116.0(4) . . ?
C5 C4 C3 122.4(6) . . ?
C6 C5 C4 119.3(7) . . ?
C6 C5 H5A 120.4 . . ?
C4 C5 H5A 120.4 . . ?
C5 C6 C7 119.7(6) . . ?
C5 C6 H6A 120.1 . . ?
C7 C6 H6A 120.1 . . ?
C8 C7 C6 118.6(8) . . ?
C8 C7 H7A 120.7 . . ?
C6 C7 H7A 120.7 . . ?
N3 C8 C7 121.7(8) . . ?
N3 C8 H8A 119.2 . . ?
C7 C8 H8A 119.2 . . ?
O1 C9 O2 123.2(4) . . ?
O1 C9 C10 118.6(4) . . ?
O2 C9 C10 118.2(5) . . ?
O1 C9 Cd1 61.6(2) . . ?
O2 C9 Cd1 61.9(2) . . ?
C10 C9 Cd1 174.1(3) . . ?
C12 C10 C11 119.4(4) . . ?
C12 C10 C9 121.1(4) . . ?
C11 C10 C9 119.5(5) . . ?
C12 C11 C10 119.8(5) 2_756 . ?
C12 C11 H11A 120.1 2_756 . ?
C10 C11 H11A 120.1 . . ?
C10 C12 C11 120.7(4) . 2_756 ?
C10 C12 H12A 119.6 . . ?
C11 C12 H12A 119.6 2_756 . ?
O3 C13 O4 121.6(4) . 2_655 ?
O3 C13 C14 118.5(4) . . ?
O4 C13 C14 120.0(4) 2_655 . ?
C16 C14 C15 117.8(4) 2 . ?
C16 C14 C13 122.0(4) 2 . ?
C15 C14 C13 120.2(4) . . ?
C16 C15 C14 120.4(4) . . ?
C16 C15 H15A 119.8 . . ?
C14 C15 H15A 119.8 . . ?
C14 C16 C15 121.7(4) 2 . ?
C14 C16 H16A 119.1 2 . ?
C15 C16 H16A 119.1 . . ?
N2 N1 C1 110.8(5) . . ?
N2 N1 H1B 124.6 . . ?
C1 N1 H1B 124.6 . . ?
N1 N2 C3 105.2(4) . . ?
N1 N2 Cd1 136.3(3) . . ?
C3 N2 Cd1 118.3(3) . . ?
C4 N3 C8 119.3(5) . . ?
C4 N3 Cd1 116.6(3) . . ?
C8 N3 Cd1 124.1(4) . . ?
C9 O1 Cd1 91.0(3) . . ?
C9 O2 Cd1 90.4(3) . . ?
C13 O3 Cd1 95.8(2) . . ?
C13 O4 Cd1 165.6(3) 2_655 . ?
C13 O4 Cd1 88.8(2) 2_655 2_655 ?
Cd1 O4 Cd1 105.45(10) . 2_655 ?
C23 C22 C26 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C26 C22 H22A 120.0 . . ?
C22 C23 C20 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C20 C23 H23A 120.0 . . ?
C19 C20 C23 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C23 C20 H20A 120.0 . . ?
C20 C19 C21 120.0 . . ?
C20 C19 H19A 120.0 . . ?
C21 C19 H19A 120.0 . . ?
C26 C21 C19 120.0 . . ?
C26 C21 C17 120.0 . . ?
C19 C21 C17 120.0 . . ?
C18 C26 C21 120.0 . . ?
C18 C26 C22 120.0 . . ?
C21 C26 C22 120.0 . . ?
C26 C18 C24 120.0 . . ?
C26 C18 H18A 120.0 . . ?
C24 C18 H18A 120.0 . . ?
C18 C24 C25 120.0 . . ?
C18 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C24 C25 C17 120.0 . . ?
C24 C25 H25A 120.0 . . ?
C17 C25 H25A 120.0 . . ?
C25 C17 C21 120.0 . . ?
C25 C17 H17A 120.0 . . ?
C21 C17 H17A 120.0 . . ?
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 N2 2.298(4) . ?
Cd1 O3 2.338(3) . ?
Cd1 N3 2.388(4) . ?
Cd1 O1 2.394(3) . ?
Cd1 O4 2.394(3) . ?
Cd1 O2 2.401(3) . ?
Cd1 O4 2.486(3) 2_655 ?
Cd1 C9 2.722(4) . ?
C1 C2 1.345(9) . ?
C1 N1 1.356(7) . ?
C1 H1A 0.9300 . ?
C2 C3 1.401(8) . ?
C2 H2A 0.9300 . ?
C3 N2 1.341(6) . ?
C3 C4 1.461(8) . ?
C4 N3 1.342(7) . ?
C4 C5 1.394(7) . ?
C5 C6 1.354(12) . ?
C5 H5A 0.9300 . ?
C6 C7 1.405(13) . ?
C6 H6A 0.9300 . ?
C7 C8 1.374(10) . ?
C7 H7A 0.9300 . ?
C8 N3 1.354(7) . ?
C8 H8A 0.9300 . ?
C9 O1 1.254(6) . ?
C9 O2 1.266(6) . ?
C9 C10 1.508(6) . ?
C10 C12 1.373(7) . ?
C10 C11 1.389(6) . ?
C11 C12 1.387(7) 2_756 ?
C11 H11A 0.9300 . ?
C12 C11 1.387(7) 2_756 ?
C12 H12A 0.9300 . ?
C13 O3 1.254(5) . ?
C13 O4 1.255(5) 2_655 ?
C13 C14 1.505(5) . ?
C14 C16 1.367(6) 2 ?
C14 C15 1.384(6) . ?
C15 C16 1.370(6) . ?
C15 H15A 0.9300 . ?
C16 C14 1.367(6) 2 ?
C16 H16A 0.9300 . ?
N1 N2 1.341(6) . ?
N1 H1B 0.8600 . ?
O4 C13 1.255(5) 2_655 ?
O4 Cd1 2.486(3) 2_655 ?
C22 C23 1.3900 . ?
C22 C26 1.3900 . ?
C22 H22A 0.9300 . ?
C23 C20 1.3900 . ?
C23 H23A 0.9300 . ?
C20 C19 1.3900 . ?
C20 H20A 0.9300 . ?
C19 C21 1.3900 . ?
C19 H19A 0.9300 . ?
C21 C26 1.3900 . ?
C21 C17 1.3900 . ?
C26 C18 1.3900 . ?
C18 C24 1.3900 . ?
C18 H18A 0.9300 . ?
C24 C25 1.3900 . ?
C24 H24A 0.9300 . ?
C25 C17 1.3900 . ?
C25 H25A 0.9300 . ?
C17 H17A 0.9300 . ?
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 C1 C2 C3 -0.1(7) . . . . ?
C1 C2 C3 N2 0.0(6) . . . . ?
C1 C2 C3 C4 179.1(5) . . . . ?
N2 C3 C4 N3 -3.7(6) . . . . ?
C2 C3 C4 N3 177.3(5) . . . . ?
N2 C3 C4 C5 175.7(5) . . . . ?
C2 C3 C4 C5 -3.4(8) . . . . ?
N3 C4 C5 C6 0.7(9) . . . . ?
C3 C4 C5 C6 -178.6(6) . . . . ?
C4 C5 C6 C7 -0.8(11) . . . . ?
C5 C6 C7 C8 0.7(12) . . . . ?
C6 C7 C8 N3 -0.5(11) . . . . ?
N2 Cd1 C9 O1 23.9(5) . . . . ?
O3 Cd1 C9 O1 -137.2(3) . . . . ?
N3 Cd1 C9 O1 -41.8(3) . . . . ?
O4 Cd1 C9 O1 94.6(3) . . . . ?
O2 Cd1 C9 O1 -174.2(4) . . . . ?
O4 Cd1 C9 O1 164.8(2) 2_655 . . . ?
N2 Cd1 C9 O2 -161.9(3) . . . . ?
O3 Cd1 C9 O2 37.0(3) . . . . ?
N3 Cd1 C9 O2 132.4(3) . . . . ?
O1 Cd1 C9 O2 174.2(4) . . . . ?
O4 Cd1 C9 O2 -91.3(3) . . . . ?
O4 Cd1 C9 O2 -21.0(3) 2_655 . . . ?
N2 Cd1 C9 C10 -69(4) . . . . ?
O3 Cd1 C9 C10 130(4) . . . . ?
N3 Cd1 C9 C10 -135(4) . . . . ?
O1 Cd1 C9 C10 -93(4) . . . . ?
O4 Cd1 C9 C10 1(4) . . . . ?
O2 Cd1 C9 C10 93(4) . . . . ?
O4 Cd1 C9 C10 72(4) 2_655 . . . ?
O1 C9 C10 C12 162.4(4) . . . . ?
O2 C9 C10 C12 -18.2(7) . . . . ?
Cd1 C9 C10 C12 -108(4) . . . . ?
O1 C9 C10 C11 -18.0(6) . . . . ?
O2 C9 C10 C11 161.4(4) . . . . ?
Cd1 C9 C10 C11 72(4) . . . . ?
C12 C10 C11 C12 1.5(8) . . . 2_756 ?
C9 C10 C11 C12 -178.1(4) . . . 2_756 ?
C11 C10 C12 C11 -1.5(8) . . . 2_756 ?
C9 C10 C12 C11 178.1(4) . . . 2_756 ?
O3 C13 C14 C16 171.7(5) . . . 2 ?
O4 C13 C14 C16 -6.7(7) 2_655 . . 2 ?
O3 C13 C14 C15 -7.8(6) . . . . ?
O4 C13 C14 C15 173.8(4) 2_655 . . . ?
C16 C14 C15 C16 -0.9(9) 2 . . . ?
C13 C14 C15 C16 178.5(5) . . . . ?
C14 C15 C16 C14 1.0(9) . . . 2 ?
C2 C1 N1 N2 0.2(7) . . . . ?
C1 N1 N2 C3 -0.2(5) . . . . ?
C1 N1 N2 Cd1 173.7(4) . . . . ?
C2 C3 N2 N1 0.1(5) . . . . ?
C4 C3 N2 N1 -179.1(4) . . . . ?
C2 C3 N2 Cd1 -175.1(3) . . . . ?
C4 C3 N2 Cd1 5.6(5) . . . . ?
O3 Cd1 N2 N1 -87.6(4) . . . . ?
N3 Cd1 N2 N1 -177.4(5) . . . . ?
O1 Cd1 N2 N1 123.6(4) . . . . ?
O4 Cd1 N2 N1 40.7(4) . . . . ?
O2 Cd1 N2 N1 22.7(11) . . . . ?
O4 Cd1 N2 N1 -33.8(4) 2_655 . . . ?
C9 Cd1 N2 N1 110.1(5) . . . . ?
O3 Cd1 N2 C3 85.8(3) . . . . ?
N3 Cd1 N2 C3 -4.0(3) . . . . ?
O1 Cd1 N2 C3 -63.0(4) . . . . ?
O4 Cd1 N2 C3 -145.9(3) . . . . ?
O2 Cd1 N2 C3 -163.9(7) . . . . ?
O4 Cd1 N2 C3 139.6(3) 2_655 . . . ?
C9 Cd1 N2 C3 -76.5(4) . . . . ?
C5 C4 N3 C8 -0.6(7) . . . . ?
C3 C4 N3 C8 178.8(4) . . . . ?
C5 C4 N3 Cd1 -179.3(4) . . . . ?
C3 C4 N3 Cd1 0.0(5) . . . . ?
C7 C8 N3 C4 0.5(8) . . . . ?
C7 C8 N3 Cd1 179.1(5) . . . . ?
N2 Cd1 N3 C4 2.0(3) . . . . ?
O3 Cd1 N3 C4 -92.5(3) . . . . ?
O1 Cd1 N3 C4 137.8(3) . . . . ?
O4 Cd1 N3 C4 66.3(4) . . . . ?
O2 Cd1 N3 C4 178.8(3) . . . . ?
O4 Cd1 N3 C4 -64.2(4) 2_655 . . . ?
C9 Cd1 N3 C4 156.0(3) . . . . ?
N2 Cd1 N3 C8 -176.7(4) . . . . ?
O3 Cd1 N3 C8 88.8(4) . . . . ?
O1 Cd1 N3 C8 -40.9(4) . . . . ?
O4 Cd1 N3 C8 -112.4(4) . . . . ?
O2 Cd1 N3 C8 0.1(4) . . . . ?
O4 Cd1 N3 C8 117.1(4) 2_655 . . . ?
C9 Cd1 N3 C8 -22.7(4) . . . . ?
O2 C9 O1 Cd1 -6.1(5) . . . . ?
C10 C9 O1 Cd1 173.3(3) . . . . ?
N2 Cd1 O1 C9 -166.7(3) . . . . ?
O3 Cd1 O1 C9 55.1(3) . . . . ?
N3 Cd1 O1 C9 138.2(3) . . . . ?
O4 Cd1 O1 C9 -82.5(3) . . . . ?
O2 Cd1 O1 C9 3.3(2) . . . . ?
O4 Cd1 O1 C9 -21.0(3) 2_655 . . . ?
O1 C9 O2 Cd1 6.1(5) . . . . ?
C10 C9 O2 Cd1 -173.3(3) . . . . ?
N2 Cd1 O2 C9 103.5(8) . . . . ?
O3 Cd1 O2 C9 -145.7(3) . . . . ?
N3 Cd1 O2 C9 -55.1(3) . . . . ?
O1 Cd1 O2 C9 -3.3(2) . . . . ?
O4 Cd1 O2 C9 85.4(3) . . . . ?
O4 Cd1 O2 C9 160.4(3) 2_655 . . . ?
O4 C13 O3 Cd1 1.4(4) 2_655 . . . ?
C14 C13 O3 Cd1 -176.9(3) . . . . ?
N2 Cd1 O3 C13 86.7(3) . . . . ?
N3 Cd1 O3 C13 156.9(3) . . . . ?
O1 Cd1 O3 C13 -125.6(3) . . . . ?
O4 Cd1 O3 C13 -4.7(3) . . . . ?
O2 Cd1 O3 C13 -85.5(3) . . . . ?
O4 Cd1 O3 C13 -0.8(2) 2_655 . . . ?
C9 Cd1 O3 C13 -101.8(3) . . . . ?
N2 Cd1 O4 C13 79.0(11) . . . 2_655 ?
O3 Cd1 O4 C13 173.5(11) . . . 2_655 ?
N3 Cd1 O4 C13 20.9(12) . . . 2_655 ?
O1 Cd1 O4 C13 -48.3(11) . . . 2_655 ?
O2 Cd1 O4 C13 -103.6(11) . . . 2_655 ?
O4 Cd1 O4 C13 170.2(12) 2_655 . . 2_655 ?
C9 Cd1 O4 C13 -75.8(11) . . . 2_655 ?
N2 Cd1 O4 Cd1 -91.22(14) . . . 2_655 ?
O3 Cd1 O4 Cd1 3.29(19) . . . 2_655 ?
N3 Cd1 O4 Cd1 -149.23(16) . . . 2_655 ?
O1 Cd1 O4 Cd1 141.49(14) . . . 2_655 ?
O2 Cd1 O4 Cd1 86.19(13) . . . 2_655 ?
O4 Cd1 O4 Cd1 0.0 2_655 . . 2_655 ?
C9 Cd1 O4 Cd1 114.06(16) . . . 2_655 ?
C26 C22 C23 C20 0.0 . . . . ?
C22 C23 C20 C19 0.0 . . . . ?
C23 C20 C19 C21 0.0 . . . . ?
C20 C19 C21 C26 0.0 . . . . ?
C20 C19 C21 C17 180.0 . . . . ?
C19 C21 C26 C18 180.0 . . . . ?
C17 C21 C26 C18 0.0 . . . . ?
C19 C21 C26 C22 0.0 . . . . ?
C17 C21 C26 C22 180.0 . . . . ?
C23 C22 C26 C18 180.0 . . . . ?
C23 C22 C26 C21 0.0 . . . . ?
C21 C26 C18 C24 0.0 . . . . ?
C22 C26 C18 C24 180.0 . . . . ?
C26 C18 C24 C25 0.0 . . . . ?
C18 C24 C25 C17 0.0 . . . . ?
C24 C25 C17 C21 0.0 . . . . ?
C26 C21 C17 C25 0.0 . . . . ?
C19 C21 C17 C25 180.0 . . . . ?
