#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:50:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179157 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/18/4311848.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_4311848
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            'C24 H22 Cd N6 O6'
_chemical_formula_weight         602.88
_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                93.405(5)
_cell_angle_beta                 113.883(6)
_cell_angle_gamma                107.786(6)
_cell_formula_units_Z            2
_cell_length_a                   10.351(4)
_cell_length_b                   10.383(4)
_cell_length_c                   11.932(4)
_cell_measurement_reflns_used    642
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.86
_cell_measurement_theta_min      3.22
_cell_volume                     1091.6(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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0975
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6292
_diffrn_reflns_theta_full        26.45
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         2.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.866233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.840
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.840
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0437
_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)+(0.0404P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                2465
_reflns_number_total             4414
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic049625esi20040322_124032_2.cif
_cod_data_source_block           complex2
_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               4311848
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
O2 O 1.1389(4) 0.9985(3) 0.9934(3) 0.0608(10) Uani 1 1 d . . .
Cd1 Cd 0.88007(5) 0.81907(3) 0.89068(3) 0.05701(16) Uani 1 1 d . . .
C1 C 1.0202(7) 0.6567(5) 1.2445(5) 0.0800(18) Uani 1 1 d . . .
H1A H 1.0719 0.6630 1.3302 0.096 Uiso 1 1 calc R . .
C2 C 0.9345(7) 0.5378(6) 1.1555(5) 0.0789(18) Uani 1 1 d . . .
H2A H 0.9148 0.4475 1.1677 0.095 Uiso 1 1 calc R . .
C3 C 0.8826(6) 0.5802(4) 1.0422(5) 0.0607(15) Uani 1 1 d . . .
C4 C 0.7867(6) 0.5008(5) 0.9132(5) 0.0656(16) Uani 1 1 d . . .
C5 C 0.7174(7) 0.3577(5) 0.8846(6) 0.0773(18) Uani 1 1 d . . .
H5A H 0.7320 0.3079 0.9480 0.093 Uiso 1 1 calc R . .
C6 C 0.6269(8) 0.2906(6) 0.7614(7) 0.104(3) Uani 1 1 d . . .
H6A H 0.5802 0.1947 0.7405 0.124 Uiso 1 1 calc R . .
C7 C 0.6067(7) 0.3638(6) 0.6724(7) 0.102(3) Uani 1 1 d . . .
H7A H 0.5441 0.3188 0.5891 0.123 Uiso 1 1 calc R . .
C8 C 0.6776(7) 0.5065(6) 0.7022(5) 0.093(2) Uani 1 1 d . . .
H8A H 0.6641 0.5561 0.6386 0.111 Uiso 1 1 calc R . .
C9 C 0.6956(6) 0.8953(5) 0.6899(4) 0.0449(12) Uani 1 1 d . . .
C10 C 0.5938(5) 0.9479(4) 0.5908(3) 0.0341(10) Uani 1 1 d . . .
C11 C 0.4459(5) 0.9204(4) 0.5708(4) 0.0417(12) Uani 1 1 d . . .
H11A H 0.4080 0.8668 0.6181 0.050 Uiso 1 1 calc R . .
C12 C 0.6459(5) 1.0272(4) 0.5198(4) 0.0413(11) Uani 1 1 d . . .
H12A H 0.7452 1.0464 0.5326 0.050 Uiso 1 1 calc R . .
C13 C 1.1828(6) 0.9236(4) 0.9413(4) 0.0503(13) Uani 1 1 d . . .
C14 C 1.3479(6) 0.9650(4) 0.9702(4) 0.0472(12) Uani 1 1 d . . .
C15 C 1.3950(7) 0.8887(5) 0.9071(5) 0.0680(16) Uani 1 1 d . . .
H15A H 1.3236 0.8128 0.8433 0.082 Uiso 1 1 calc R . .
C16 C 1.4566(7) 1.0778(5) 1.0635(5) 0.0694(16) Uani 1 1 d . . .
H16A H 1.4274 1.1315 1.1068 0.083 Uiso 1 1 calc R . .
N1 N 1.0168(5) 0.7629(4) 1.1865(4) 0.0681(13) Uani 1 1 d . . .
H1B H 1.0630 0.8485 1.2241 0.082 Uiso 1 1 calc R . .
N2 N 0.9316(5) 0.7187(4) 1.0613(3) 0.0608(12) Uani 1 1 d . . .
N3 N 0.7664(5) 0.5741(4) 0.8231(4) 0.0725(14) Uani 1 1 d . . .
O1 O 1.0900(4) 0.8104(3) 0.8655(3) 0.0633(10) Uani 1 1 d . . .
O3 O 0.8354(4) 0.9536(3) 0.7349(3) 0.0542(9) Uani 1 1 d . . .
O4 O 0.6359(4) 0.7942(3) 0.7278(3) 0.0596(9) Uani 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
C13 O2 Cd1 165.4(3) . 2_777 ?
C13 O2 Cd1 89.2(3) . . ?
Cd1 O2 Cd1 105.35(13) 2_777 . ?
N2 Cd1 O1 94.16(14) . . ?
N2 Cd1 O3 171.40(11) . . ?
O1 Cd1 O3 89.15(11) . . ?
N2 Cd1 N3 70.42(14) . . ?
O1 Cd1 N3 89.11(14) . . ?
O3 Cd1 N3 117.63(13) . . ?
N2 Cd1 O2 89.08(12) . 2_777 ?
O1 Cd1 O2 128.59(11) . 2_777 ?
O3 Cd1 O2 82.66(11) . 2_777 ?
N3 Cd1 O2 139.01(16) . 2_777 ?
N2 Cd1 O4 127.94(15) . . ?
O1 Cd1 O4 127.09(11) . . ?
O3 Cd1 O4 54.33(11) . . ?
N3 Cd1 O4 79.09(12) . . ?
O2 Cd1 O4 87.36(10) 2_777 . ?
N2 Cd1 O2 90.93(13) . . ?
O1 Cd1 O2 54.04(11) . . ?
O3 Cd1 O2 84.59(11) . . ?
N3 Cd1 O2 138.03(13) . . ?
O2 Cd1 O2 74.65(13) 2_777 . ?
O4 Cd1 O2 137.19(11) . . ?
N2 Cd1 C9 153.96(18) . . ?
O1 Cd1 C9 110.18(14) . . ?
O3 Cd1 C9 27.05(13) . . ?
N3 Cd1 C9 99.95(14) . . ?
O2 Cd1 C9 82.98(11) 2_777 . ?
O4 Cd1 C9 27.34(13) . . ?
O2 Cd1 C9 110.58(14) . . ?
N1 C1 C2 107.7(5) . . ?
N1 C1 H1A 126.1 . . ?
C2 C1 H1A 126.1 . . ?
C1 C2 C3 105.2(4) . . ?
C1 C2 H2A 127.4 . . ?
C3 C2 H2A 127.4 . . ?
N2 C3 C2 110.7(4) . . ?
N2 C3 C4 118.1(4) . . ?
C2 C3 C4 131.3(4) . . ?
N3 C4 C5 121.2(5) . . ?
N3 C4 C3 116.3(4) . . ?
C5 C4 C3 122.5(5) . . ?
C6 C5 C4 119.2(6) . . ?
C6 C5 H5A 120.4 . . ?
C4 C5 H5A 120.4 . . ?
C7 C6 C5 119.4(5) . . ?
C7 C6 H6A 120.3 . . ?
C5 C6 H6A 120.3 . . ?
C6 C7 C8 120.8(6) . . ?
C6 C7 H7A 119.6 . . ?
C8 C7 H7A 119.6 . . ?
N3 C8 C7 120.5(6) . . ?
N3 C8 H8A 119.7 . . ?
C7 C8 H8A 119.7 . . ?
O3 C9 O4 121.8(4) . . ?
O3 C9 C10 120.1(4) . . ?
O4 C9 C10 118.2(5) . . ?
O3 C9 Cd1 60.2(2) . . ?
O4 C9 Cd1 61.8(2) . . ?
C10 C9 Cd1 173.4(3) . . ?
C12 C10 C11 118.5(4) . . ?
C12 C10 C9 120.7(4) . . ?
C11 C10 C9 120.8(4) . . ?
C10 C11 C12 119.9(4) . 2_676 ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 2_676 . ?
C10 C12 C11 121.5(4) . 2_676 ?
C10 C12 H12A 119.2 . . ?
C11 C12 H12A 119.2 2_676 . ?
O2 C13 O1 120.7(5) . . ?
O2 C13 C14 120.8(4) . . ?
O1 C13 C14 118.5(4) . . ?
C15 C14 C16 118.0(5) . . ?
C15 C14 C13 121.0(4) . . ?
C16 C14 C13 121.0(4) . . ?
C16 C15 C14 121.1(5) 2_877 . ?
C16 C15 H15A 119.5 2_877 . ?
C14 C15 H15A 119.5 . . ?
C15 C16 C14 120.9(5) 2_877 . ?
C15 C16 H16A 119.5 2_877 . ?
C14 C16 H16A 119.5 . . ?
C1 N1 N2 111.5(4) . . ?
C1 N1 H1B 124.3 . . ?
N2 N1 H1B 124.3 . . ?
C3 N2 N1 104.9(4) . . ?
C3 N2 Cd1 118.5(3) . . ?
N1 N2 Cd1 136.1(3) . . ?
C4 N3 C8 118.9(5) . . ?
C4 N3 Cd1 116.5(3) . . ?
C8 N3 Cd1 124.5(4) . . ?
C13 O1 Cd1 95.9(3) . . ?
C9 O3 Cd1 92.8(3) . . ?
C9 O4 Cd1 90.8(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
O2 C13 1.260(5) . ?
O2 Cd1 2.382(3) 2_777 ?
O2 Cd1 2.484(3) . ?
Cd1 N2 2.286(4) . ?
Cd1 O1 2.338(4) . ?
Cd1 O3 2.372(3) . ?
Cd1 N3 2.380(4) . ?
Cd1 O2 2.382(3) 2_777 ?
Cd1 O4 2.407(3) . ?
Cd1 C9 2.731(4) . ?
C1 N1 1.339(6) . ?
C1 C2 1.361(7) . ?
C1 H1A 0.9300 . ?
C2 C3 1.391(7) . ?
C2 H2A 0.9300 . ?
C3 N2 1.341(5) . ?
C3 C4 1.466(7) . ?
C4 N3 1.338(6) . ?
C4 C5 1.389(6) . ?
C5 C6 1.374(8) . ?
C5 H5A 0.9300 . ?
C6 C7 1.327(9) . ?
C6 H6A 0.9300 . ?
C7 C8 1.386(8) . ?
C7 H7A 0.9300 . ?
C8 N3 1.353(6) . ?
C8 H8A 0.9300 . ?
C9 O3 1.243(6) . ?
C9 O4 1.254(5) . ?
C9 C10 1.492(5) . ?
C10 C12 1.366(6) . ?
C10 C11 1.382(6) . ?
C11 C12 1.386(5) 2_676 ?
C11 H11A 0.9300 . ?
C12 C11 1.386(5) 2_676 ?
C12 H12A 0.9300 . ?
C13 O1 1.265(5) . ?
C13 C14 1.510(7) . ?
C14 C15 1.377(6) . ?
C14 C16 1.380(6) . ?
C15 C16 1.351(7) 2_877 ?
C15 H15A 0.9300 . ?
C16 C15 1.351(7) 2_877 ?
C16 H16A 0.9300 . ?
N1 N2 1.350(5) . ?
N1 H1B 0.8600 . ?
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
C13 O2 Cd1 N2 92.5(3) . . . . ?
Cd1 O2 Cd1 N2 -88.79(14) 2_777 . . . ?
C13 O2 Cd1 O1 -2.0(2) . . . . ?
Cd1 O2 Cd1 O1 176.74(17) 2_777 . . . ?
C13 O2 Cd1 O3 -94.8(2) . . . . ?
Cd1 O2 Cd1 O3 83.85(12) 2_777 . . . ?
C13 O2 Cd1 N3 31.4(3) . . . . ?
Cd1 O2 Cd1 N3 -149.90(17) 2_777 . . . ?
C13 O2 Cd1 O2 -178.7(3) . . . 2_777 ?
Cd1 O2 Cd1 O2 0.0 2_777 . . 2_777 ?
C13 O2 Cd1 O4 -110.2(3) . . . . ?
Cd1 O2 Cd1 O4 68.48(19) 2_777 . . . ?
C13 O2 Cd1 C9 -102.5(2) . . . . ?
Cd1 O2 Cd1 C9 76.21(15) 2_777 . . . ?
N1 C1 C2 C3 0.8(7) . . . . ?
C1 C2 C3 N2 -1.3(7) . . . . ?
C1 C2 C3 C4 179.5(6) . . . . ?
N2 C3 C4 N3 5.6(7) . . . . ?
C2 C3 C4 N3 -175.3(6) . . . . ?
N2 C3 C4 C5 -173.2(5) . . . . ?
C2 C3 C4 C5 6.0(10) . . . . ?
N3 C4 C5 C6 0.2(9) . . . . ?
C3 C4 C5 C6 178.9(6) . . . . ?
C4 C5 C6 C7 -0.5(10) . . . . ?
C5 C6 C7 C8 1.1(11) . . . . ?
C6 C7 C8 N3 -1.4(11) . . . . ?
N2 Cd1 C9 O3 160.8(3) . . . . ?
O1 Cd1 C9 O3 -41.0(3) . . . . ?
N3 Cd1 C9 O3 -133.8(3) . . . . ?
O2 Cd1 C9 O3 87.6(2) 2_777 . . . ?
O4 Cd1 C9 O3 -174.5(4) . . . . ?
O2 Cd1 C9 O3 16.9(3) . . . . ?
N2 Cd1 C9 O4 -24.7(4) . . . . ?
O1 Cd1 C9 O4 133.5(2) . . . . ?
O3 Cd1 C9 O4 174.5(4) . . . . ?
N3 Cd1 C9 O4 40.8(3) . . . . ?
O2 Cd1 C9 O4 -97.9(2) 2_777 . . . ?
O2 Cd1 C9 O4 -168.5(2) . . . . ?
N2 Cd1 C9 C10 67(3) . . . . ?
O1 Cd1 C9 C10 -135(3) . . . . ?
O3 Cd1 C9 C10 -94(3) . . . . ?
N3 Cd1 C9 C10 132(3) . . . . ?
O2 Cd1 C9 C10 -6(3) 2_777 . . . ?
O4 Cd1 C9 C10 92(3) . . . . ?
O2 Cd1 C9 C10 -77(3) . . . . ?
O3 C9 C10 C12 21.5(6) . . . . ?
O4 C9 C10 C12 -160.4(4) . . . . ?
Cd1 C9 C10 C12 112(3) . . . . ?
O3 C9 C10 C11 -156.9(4) . . . . ?
O4 C9 C10 C11 21.2(5) . . . . ?
Cd1 C9 C10 C11 -67(4) . . . . ?
C12 C10 C11 C12 0.1(6) . . . 2_676 ?
C9 C10 C11 C12 178.6(3) . . . 2_676 ?
C11 C10 C12 C11 -0.1(6) . . . 2_676 ?
C9 C10 C12 C11 -178.6(3) . . . 2_676 ?
Cd1 O2 C13 O1 -171.6(8) 2_777 . . . ?
Cd1 O2 C13 O1 3.4(4) . . . . ?
Cd1 O2 C13 C14 9.9(14) 2_777 . . . ?
Cd1 O2 C13 C14 -175.1(3) . . . . ?
O2 C13 C14 C15 -175.4(4) . . . . ?
O1 C13 C14 C15 6.1(6) . . . . ?
O2 C13 C14 C16 6.8(6) . . . . ?
O1 C13 C14 C16 -171.7(4) . . . . ?
C16 C14 C15 C16 0.7(9) . . . 2_877 ?
C13 C14 C15 C16 -177.2(5) . . . 2_877 ?
C15 C14 C16 C15 -0.7(9) . . . 2_877 ?
C13 C14 C16 C15 177.2(5) . . . 2_877 ?
C2 C1 N1 N2 -0.1(7) . . . . ?
C2 C3 N2 N1 1.2(6) . . . . ?
C4 C3 N2 N1 -179.5(5) . . . . ?
C2 C3 N2 Cd1 175.1(4) . . . . ?
C4 C3 N2 Cd1 -5.6(6) . . . . ?
C1 N1 N2 C3 -0.7(6) . . . . ?
C1 N1 N2 Cd1 -172.9(4) . . . . ?
O1 Cd1 N2 C3 -84.6(4) . . . . ?
O3 Cd1 N2 C3 162.9(8) . . . . ?
N3 Cd1 N2 C3 2.9(4) . . . . ?
O2 Cd1 N2 C3 146.7(4) 2_777 . . . ?
O4 Cd1 N2 C3 60.8(4) . . . . ?
O2 Cd1 N2 C3 -138.6(4) . . . . ?
C9 Cd1 N2 C3 74.9(5) . . . . ?
O1 Cd1 N2 N1 86.8(5) . . . . ?
O3 Cd1 N2 N1 -25.6(13) . . . . ?
N3 Cd1 N2 N1 174.4(5) . . . . ?
O2 Cd1 N2 N1 -41.8(5) 2_777 . . . ?
O4 Cd1 N2 N1 -127.7(5) . . . . ?
O2 Cd1 N2 N1 32.8(5) . . . . ?
C9 Cd1 N2 N1 -113.7(5) . . . . ?
C5 C4 N3 C8 -0.5(8) . . . . ?
C3 C4 N3 C8 -179.3(5) . . . . ?
C5 C4 N3 Cd1 175.9(4) . . . . ?
C3 C4 N3 Cd1 -2.9(6) . . . . ?
C7 C8 N3 C4 1.1(9) . . . . ?
C7 C8 N3 Cd1 -175.0(5) . . . . ?
N2 Cd1 N3 C4 0.1(4) . . . . ?
O1 Cd1 N3 C4 94.9(4) . . . . ?
O3 Cd1 N3 C4 -176.6(3) . . . . ?
O2 Cd1 N3 C4 -64.1(4) 2_777 . . . ?
O4 Cd1 N3 C4 -137.0(4) . . . . ?
O2 Cd1 N3 C4 68.4(4) . . . . ?
C9 Cd1 N3 C4 -154.8(4) . . . . ?
N2 Cd1 N3 C8 176.4(5) . . . . ?
O1 Cd1 N3 C8 -88.9(5) . . . . ?
O3 Cd1 N3 C8 -0.3(5) . . . . ?
O2 Cd1 N3 C8 112.1(5) 2_777 . . . ?
O4 Cd1 N3 C8 39.2(5) . . . . ?
O2 Cd1 N3 C8 -115.3(5) . . . . ?
C9 Cd1 N3 C8 21.4(5) . . . . ?
O2 C13 O1 Cd1 -3.6(4) . . . . ?
C14 C13 O1 Cd1 174.9(3) . . . . ?
N2 Cd1 O1 C13 -86.2(3) . . . . ?
O3 Cd1 O1 C13 85.9(3) . . . . ?
N3 Cd1 O1 C13 -156.5(3) . . . . ?
O2 Cd1 O1 C13 6.0(3) 2_777 . . . ?
O4 Cd1 O1 C13 128.0(2) . . . . ?
O2 Cd1 O1 C13 2.0(2) . . . . ?
C9 Cd1 O1 C13 103.3(3) . . . . ?
O4 C9 O3 Cd1 -5.7(4) . . . . ?
C10 C9 O3 Cd1 172.4(3) . . . . ?
N2 Cd1 O3 C9 -105.3(10) . . . . ?
O1 Cd1 O3 C9 141.9(2) . . . . ?
N3 Cd1 O3 C9 53.4(3) . . . . ?
O2 Cd1 O3 C9 -88.9(2) 2_777 . . . ?
O4 Cd1 O3 C9 3.1(2) . . . . ?
O2 Cd1 O3 C9 -164.1(2) . . . . ?
O3 C9 O4 Cd1 5.6(4) . . . . ?
C10 C9 O4 Cd1 -172.6(3) . . . . ?
N2 Cd1 O4 C9 166.6(2) . . . . ?
O1 Cd1 O4 C9 -58.6(3) . . . . ?
O3 Cd1 O4 C9 -3.1(2) . . . . ?
N3 Cd1 O4 C9 -139.1(3) . . . . ?
O2 Cd1 O4 C9 79.8(2) 2_777 . . . ?
O2 Cd1 O4 C9 15.9(3) . . . . ?
