#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:08:22 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178770 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/24/4102439.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_4102439
loop_
_publ_author_name
'Qi-Kui Liu'
'Jian-Ping Ma'
'Yu-Bin Dong'
_publ_section_title
;
 Adsorption and Separation of Reactive Aromatic Isomers and Generation and
 Stabilization of Their Radicals within Cadmium(II)-Triazole Metal-Organic
 Confined Space in a Single-Crystal-to-Single-Crystal Fashion
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7005
_journal_page_last               7017
_journal_paper_doi               10.1021/ja101807c
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C58 H44 Cd Cl2 N12 O10 S2'
_chemical_formula_weight         1316.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8318(13)
_cell_length_b                   15.8318(13)
_cell_length_c                   21.957(4)
_cell_measurement_reflns_used    6168
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      22.680
_cell_measurement_theta_min      2.257
_cell_volume                     5503.4(12)
_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      123(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0677
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28784
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  0.9268
_exptl_absorpt_correction_T_min  0.9040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2680
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.062
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         5131
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0593
_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)+(0.0741P)²+13.5180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1526
_reflns_number_gt                4544
_reflns_number_total             5131
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja101807c_si_003_06.cif
_cod_data_source_block           4
_cod_original_cell_volume        5503.5(11)
_cod_database_code               4102439
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'
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
C1 C 0.9162(4) 0.1407(4) 0.8890(3) 0.0310(15) Uani 1 1 d .
H1 H 0.9650 0.1115 0.8997 0.037 Uiso 1 1 calc R
C2 C 0.8876(4) 0.2018(4) 0.9274(3) 0.0305(15) Uani 1 1 d .
H2 H 0.9178 0.2145 0.9626 0.037 Uiso 1 1 calc R
C3 C 0.8129(4) 0.2458(4) 0.9145(3) 0.0302(14) Uani 1 1 d .
C4 C 0.7694(5) 0.2182(5) 0.8635(3) 0.0382(16) Uani 1 1 d .
H4 H 0.7168 0.2412 0.8543 0.046 Uiso 1 1 calc R
C5 C 0.8037(4) 0.1565(5) 0.8262(3) 0.0376(18) Uani 1 1 d .
H5 H 0.7735 0.1397 0.7920 0.045 Uiso 1 1 calc R
C6 C 0.7814(4) 0.3174(4) 0.9520(3) 0.0273(14) Uani 1 1 d .
C7 C 0.8080(4) 0.3318(4) 1.0117(3) 0.0305(15) Uani 1 1 d .
H7 H 0.8471 0.2958 1.0297 0.037 Uiso 1 1 calc R
C8 C 0.7767(5) 0.3991(6) 1.0437(3) 0.0444(19) Uani 1 1 d .
H8 H 0.7957 0.4081 1.0833 0.053 Uiso 1 1 calc R
C9 C 0.7187(4) 0.4533(5) 1.0198(3) 0.0327(15) Uani 1 1 d .
H9 H 0.6983 0.4984 1.0427 0.039 Uiso 1 1 calc R
C10 C 0.6900(4) 0.4397(4) 0.9596(3) 0.0266(12) Uani 1 1 d .
C11 C 0.7229(4) 0.3730(4) 0.9267(3) 0.0290(14) Uani 1 1 d .
H11 H 0.7056 0.3651 0.8866 0.035 Uiso 1 1 calc R
C12 C 0.6278(4) 0.4960(4) 0.9307(3) 0.0260(13) Uani 1 1 d .
C13 C 0.5767(4) 0.5912(4) 0.8679(3) 0.0268(13) Uani 1 1 d .
C14 C 0.5692(4) 0.6600(4) 0.8245(3) 0.0299(14) Uani 1 1 d .
C15 C 0.4977(5) 0.6609(5) 0.7873(3) 0.0411(18) Uani 1 1 d .
H15 H 0.4580 0.6178 0.7899 0.049 Uiso 1 1 calc R
C16 C 0.4866(5) 0.7268(5) 0.7464(4) 0.057(2) Uani 1 1 d .
H16 H 0.4380 0.7289 0.7227 0.069 Uiso 1 1 calc R
C17 C 0.5465(4) 0.7888(5) 0.7404(3) 0.0421(18) Uani 1 1 d .
H17 H 0.5403 0.8304 0.7109 0.051 Uiso 1 1 calc R
C18 C 0.6156(4) 0.7893(4) 0.7783(3) 0.0297(14) Uani 1 1 d .
C19 C 0.6265(4) 0.7238(4) 0.8198(3) 0.0294(14) Uani 1 1 d .
H19 H 0.6739 0.7236 0.8449 0.035 Uiso 1 1 calc R
C20 C 0.6828(4) 0.8570(4) 0.7727(3) 0.0303(15) Uani 1 1 d .
C21 C 0.6930(5) 0.9024(5) 0.7193(3) 0.0366(16) Uani 1 1 d .
H21 H 0.6557 0.8949 0.6871 0.044 Uiso 1 1 calc R
C22 C 0.7598(5) 0.9595(4) 0.7143(3) 0.0346(16) Uani 1 1 d .
H22 H 0.7665 0.9881 0.6776 0.042 Uiso 1 1 calc R
C23 C 0.8009(4) 0.9329(5) 0.8112(3) 0.0373(16) Uani 1 1 d .
H23 H 0.8373 0.9436 0.8436 0.045 Uiso 1 1 calc R
C24 C 0.7384(4) 0.8759(5) 0.8201(3) 0.0369(17) Uani 1 1 d .
H24 H 0.7325 0.8495 0.8577 0.044 Uiso 1 1 calc R
C25 C 0.5863(8) 0.1301(9) 0.7310(7) 0.255(10) Uani 1 1 d DU
H25 H 0.6249 0.1742 0.7339 0.306 Uiso 1 1 calc R
C26 C 0.5726(9) 0.0955(9) 0.6752(7) 0.259(13) Uani 1 1 d DU
H26 H 0.5977 0.1106 0.6385 0.310 Uiso 1 1 calc R
C27 C 0.5076(8) 0.0270(8) 0.6860(6) 0.178(6) Uani 1 1 d DU
H27 H 0.4841 -0.0090 0.6572 0.214 Uiso 1 1 calc R
C28 C 0.4911(6) 0.0292(6) 0.7456(6) 0.132(4) Uani 1 1 d DU
C29 C 0.4305(6) -0.0296(5) 0.7733(5) 0.075(3) Uani 1 1 d DU
H29 H 0.4080 -0.0667 0.7448 0.090 Uiso 1 1 calc R
Cd1 Cd 0.44259(2) 0.44259(2) 1.0000 0.02225(17) Uani 1 2 d S
Cl1 Cl 0.12052(15) 0.12052(15) 1.0000 0.0717(9) Uani 1 2 d S
Cl2 Cl 0.73070(13) 0.73070(13) 1.0000 0.0623(8) Uani 1 2 d S
N1 N 0.8781(4) 0.1204(4) 0.8371(2) 0.0324(12) Uani 1 1 d .
N2 N 0.5467(3) 0.4944(3) 0.9354(2) 0.0283(12) Uani 1 1 d .
N3 N 0.5137(3) 0.5552(4) 0.8957(2) 0.0287(11) Uani 1 1 d .
N4 N 0.6504(3) 0.5553(4) 0.8889(2) 0.0291(11) Uani 1 1 d .
N5 N 0.7317(4) 0.5719(4) 0.8673(3) 0.0475(17) Uani 1 1 d .
H5A H 0.7575 0.5233 0.8590 0.071 Uiso 1 1 d R
H5B H 0.7606 0.5996 0.8957 0.071 Uiso 1 1 d R
N6 N 0.8143(3) 0.9754(3) 0.7589(2) 0.0292(12) Uani 1 1 d .
O1 O 0.7536(11) 0.7706(8) 0.9513(4) 0.189(7) Uani 1 1 d .
O2 O 0.6705(6) 0.6705(6) 1.0000 0.151(6) Uani 1 2 d S
O3 O 0.1140(12) 0.1762(10) 0.9548(8) 0.280(12) Uani 1 1 d .
O5 O 0.7862(13) 0.6700(15) 0.984(2) 0.27(2) Uani 0.50 1 d P
O7 O 0.4019(8) -0.0423(11) 0.8246(6) 0.238(8) Uani 1 1 d DU
O4 O 0.1345(18) 0.0546(10) 0.9680(5) 0.311(14) Uani 1 1 d .
S1 S 0.5374(4) 0.0981(4) 0.7957(4) 0.222(4) Uani 1 1 d DU
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N1 C1 C2 123.6(6) . .
N1 C1 H1 118.2 . .
C2 C1 H1 118.2 . .
C1 C2 C3 120.6(6) . .
C1 C2 H2 119.7 . .
C3 C2 H2 119.7 . .
C4 C3 C2 115.3(6) . .
C4 C3 C6 121.4(6) . .
C2 C3 C6 123.4(6) . .
C3 C4 C5 120.3(6) . .
C3 C4 H4 119.8 . .
C5 C4 H4 119.8 . .
N1 C5 C4 122.9(6) . .
N1 C5 H5 118.6 . .
C4 C5 H5 118.6 . .
C11 C6 C7 118.1(6) . .
C11 C6 C3 119.0(6) . .
C7 C6 C3 122.9(6) . .
C8 C7 C6 120.0(7) . .
C8 C7 H7 120.0 . .
C6 C7 H7 120.0 . .
C9 C8 C7 122.5(7) . .
C9 C8 H8 118.8 . .
C7 C8 H8 118.8 . .
C8 C9 C10 118.7(7) . .
C8 C9 H9 120.7 . .
C10 C9 H9 120.7 . .
C11 C10 C9 119.0(6) . .
C11 C10 C12 119.3(5) . .
C9 C10 C12 121.7(6) . .
C10 C11 C6 121.7(6) . .
C10 C11 H11 119.2 . .
C6 C11 H11 119.2 . .
N2 C12 N4 109.3(5) . .
N2 C12 C10 128.4(6) . .
N4 C12 C10 122.1(5) . .
N3 C13 N4 108.1(5) . .
N3 C13 C14 125.0(5) . .
N4 C13 C14 126.8(5) . .
C19 C14 C15 119.3(6) . .
C19 C14 C13 123.5(6) . .
C15 C14 C13 117.2(6) . .
C16 C15 C14 119.3(7) . .
C16 C15 H15 120.4 . .
C14 C15 H15 120.4 . .
C17 C16 C15 120.8(7) . .
C17 C16 H16 119.6 . .
C15 C16 H16 119.6 . .
C16 C17 C18 119.8(6) . .
C16 C17 H17 120.1 . .
C18 C17 H17 120.1 . .
C17 C18 C19 119.4(6) . .
C17 C18 C20 120.9(6) . .
C19 C18 C20 119.5(6) . .
C14 C19 C18 121.3(6) . .
C14 C19 H19 119.4 . .
C18 C19 H19 119.4 . .
C21 C20 C24 116.5(6) . .
C21 C20 C18 121.2(6) . .
C24 C20 C18 122.3(6) . .
C20 C21 C22 119.5(7) . .
C20 C21 H21 120.3 . .
C22 C21 H21 120.3 . .
N6 C22 C21 123.7(6) . .
N6 C22 H22 118.1 . .
C21 C22 H22 118.1 . .
N6 C23 C24 124.8(6) . .
N6 C23 H23 117.6 . .
C24 C23 H23 117.6 . .
C23 C24 C20 119.8(6) . .
C23 C24 H24 120.1 . .
C20 C24 H24 120.1 . .
C26 C25 S1 124.1(10) . .
C26 C25 H25 117.9 . .
S1 C25 H25 117.9 . .
C25 C26 C27 104.9(7) . .
C25 C26 H26 127.6 . .
C27 C26 H26 127.6 . .
C28 C27 C26 105.5(7) . .
C28 C27 H27 127.2 . .
C26 C27 H27 127.2 . .
C27 C28 C29 121.2(11) . .
C27 C28 S1 124.2(10) . .
C29 C28 S1 114.5(9) . .
O7 C29 C28 136.4(14) . .
O7 C29 H29 111.8 . .
C28 C29 H29 111.8 . .
N2 Cd1 N2 82.7(3) 7_557 .
N2 Cd1 N1 159.49(19) 7_557 6_456
N2 Cd1 N1 87.76(18) . 6_456
N2 Cd1 N1 87.76(18) 7_557 3_545
N2 Cd1 N1 159.49(19) . 3_545
N1 Cd1 N1 106.6(2) 6_456 3_545
N2 Cd1 N6 110.87(18) 7_557 3_645
N2 Cd1 N6 88.00(18) . 3_645
N1 Cd1 N6 86.8(2) 6_456 3_645
N1 Cd1 N6 78.5(2) 3_545 3_645
N2 Cd1 N6 88.00(18) 7_557 6_466
N2 Cd1 N6 110.87(17) . 6_466
N1 Cd1 N6 78.5(2) 6_456 6_466
N1 Cd1 N6 86.8(2) 3_545 6_466
N6 Cd1 N6 155.3(2) 3_645 6_466
O4 Cl1 O4 126(3) . 7_557
O4 Cl1 O3 103.4(11) . 7_557
O4 Cl1 O3 98.3(10) 7_557 7_557
O4 Cl1 O3 98.3(10) . .
O4 Cl1 O3 103.4(11) 7_557 .
O3 Cl1 O3 131(2) 7_557 .
O1 Cl2 O1 114.1(9) 7_557 .
O1 Cl2 O2 122.9(5) 7_557 .
O1 Cl2 O2 122.9(5) . .
O1 Cl2 O5 87(2) 7_557 7_557
O1 Cl2 O5 95.5(17) . 7_557
O2 Cl2 O5 87.5(10) . 7_557
O1 Cl2 O5 95.5(17) 7_557 .
O1 Cl2 O5 87(2) . .
O2 Cl2 O5 87.5(10) . .
O5 Cl2 O5 175(2) 7_557 .
C1 N1 C5 116.9(6) . .
C1 N1 Cd1 126.5(4) . 4_554
C5 N1 Cd1 114.4(4) . 4_554
C12 N2 N3 108.0(5) . .
C12 N2 Cd1 139.7(4) . .
N3 N2 Cd1 111.0(4) . .
C13 N3 N2 107.9(5) . .
C12 N4 C13 106.7(5) . .
C12 N4 N5 127.0(5) . .
C13 N4 N5 126.0(5) . .
N4 N5 H5A 109.2 . .
N4 N5 H5B 109.1 . .
H5A N5 H5B 109.5 . .
C22 N6 C23 115.6(6) . .
C22 N6 Cd1 125.9(4) . 4_564
C23 N6 Cd1 118.0(4) . 4_564
C25 S1 C28 81.3(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.329(9) .
C1 C2 1.361(9) .
C1 H1 0.9300 .
C2 C3 1.401(9) .
C2 H2 0.9300 .
C3 C4 1.386(9) .
C3 C6 1.487(9) .
C4 C5 1.386(9) .
C4 H4 0.9300 .
C5 N1 1.332(8) .
C5 H5 0.9300 .
C6 C11 1.393(9) .
C6 C7 1.396(9) .
C7 C8 1.369(10) .
C7 H7 0.9300 .
C8 C9 1.362(11) .
C8 H8 0.9300 .
C9 C10 1.415(9) .
C9 H9 0.9300 .
C10 C11 1.381(9) .
C10 C12 1.473(8) .
C11 H11 0.9300 .
C12 N2 1.288(8) .
C12 N4 1.360(8) .
C13 N3 1.302(8) .
C13 N4 1.378(8) .
C13 C14 1.451(8) .
C14 C19 1.361(9) .
C14 C15 1.396(9) .
C15 C16 1.388(10) .
C15 H15 0.9300 .
C16 C17 1.370(10) .
C16 H16 0.9300 .
C17 C18 1.374(10) .
C17 H17 0.9300 .
C18 C19 1.392(9) .
C18 C20 1.516(9) .
C19 H19 0.9300 .
C20 C21 1.383(9) .
C20 C24 1.396(10) .
C21 C22 1.395(10) .
C21 H21 0.9300 .
C22 N6 1.330(8) .
C22 H22 0.9300 .
C23 N6 1.347(9) .
C23 C24 1.353(10) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C26 1.359(10) .
C25 S1 1.695(10) .
C25 H25 0.9300 .
C26 C27 1.513(10) .
C26 H26 0.9300 .
C27 C28 1.334(9) .
C27 H27 0.9300 .
C28 C29 1.469(9) .
C28 S1 1.713(9) .
C29 O7 1.229(9) .
C29 H29 0.9300 .
Cd1 N2 2.324(5) 7_557
Cd1 N2 2.324(5) .
Cd1 N1 2.386(5) 6_456
Cd1 N1 2.386(5) 3_545
Cd1 N6 2.419(5) 3_645
Cd1 N6 2.419(5) 6_466
Cl1 O4 1.278(12) .
Cl1 O4 1.278(12) 7_557
Cl1 O3 1.330(14) 7_557
Cl1 O3 1.330(14) .
Cl2 O1 1.293(8) 7_557
Cl2 O1 1.293(8) .
Cl2 O2 1.348(14) .
Cl2 O5 1.35(2) 7_557
Cl2 O5 1.35(2) .
N1 Cd1 2.386(5) 4_554
N2 N3 1.400(7) .
N4 N5 1.398(7) .
N5 H5A 0.8900 .
N5 H5B 0.8900 .
N6 Cd1 2.419(5) 4_564
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_4
N1 C1 C2 C3 2.0(11) . .
C1 C2 C3 C4 4.4(10) . .
C1 C2 C3 C6 -175.4(6) . .
C2 C3 C4 C5 -5.6(11) . .
C6 C3 C4 C5 174.1(7) . .
C3 C4 C5 N1 0.8(12) . .
C4 C3 C6 C11 -19.1(10) . .
C2 C3 C6 C11 160.6(6) . .
C4 C3 C6 C7 161.1(7) . .
C2 C3 C6 C7 -19.2(10) . .
C11 C6 C7 C8 0.1(10) . .
C3 C6 C7 C8 179.9(7) . .
C6 C7 C8 C9 0.8(12) . .
C7 C8 C9 C10 -0.2(12) . .
C8 C9 C10 C11 -1.2(10) . .
C8 C9 C10 C12 -179.7(7) . .
C9 C10 C11 C6 2.1(10) . .
C12 C10 C11 C6 -179.4(6) . .
C7 C6 C11 C10 -1.5(10) . .
C3 C6 C11 C10 178.7(6) . .
C11 C10 C12 N2 98.2(8) . .
C9 C10 C12 N2 -83.3(9) . .
C11 C10 C12 N4 -75.5(8) . .
C9 C10 C12 N4 102.9(7) . .
N3 C13 C14 C19 144.3(7) . .
N4 C13 C14 C19 -32.5(10) . .
N3 C13 C14 C15 -33.8(9) . .
N4 C13 C14 C15 149.4(7) . .
C19 C14 C15 C16 0.0(11) . .
C13 C14 C15 C16 178.1(7) . .
C14 C15 C16 C17 2.7(13) . .
C15 C16 C17 C18 -4.6(14) . .
C16 C17 C18 C19 3.9(12) . .
C16 C17 C18 C20 179.9(7) . .
C15 C14 C19 C18 -0.6(10) . .
C13 C14 C19 C18 -178.7(6) . .
C17 C18 C19 C14 -1.3(10) . .
C20 C18 C19 C14 -177.4(6) . .
C17 C18 C20 C21 -21.6(10) . .
C19 C18 C20 C21 154.5(7) . .
C17 C18 C20 C24 159.7(7) . .
C19 C18 C20 C24 -24.3(10) . .
C24 C20 C21 C22 3.9(10) . .
C18 C20 C21 C22 -175.0(7) . .
C20 C21 C22 N6 -1.9(11) . .
N6 C23 C24 C20 0.8(12) . .
C21 C20 C24 C23 -3.4(11) . .
C18 C20 C24 C23 175.5(7) . .
S1 C25 C26 C27 0.1(2) . .
C25 C26 C27 C28 -0.1(4) . .
C26 C27 C28 C29 -179.5(4) . .
C26 C27 C28 S1 0.1(6) . .
C27 C28 C29 O7 -178.8(6) . .
S1 C28 C29 O7 1.5(9) . .
C2 C1 N1 C5 -7.1(11) . .
C2 C1 N1 Cd1 155.0(5) . 4_554
C4 C5 N1 C1 5.6(11) . .
C4 C5 N1 Cd1 -158.6(6) . 4_554
N4 C12 N2 N3 -0.5(7) . .
C10 C12 N2 N3 -174.9(6) . .
N4 C12 N2 Cd1 -165.0(5) . .
C10 C12 N2 Cd1 20.6(11) . .
N2 Cd1 N2 C12 69.9(6) 7_557 .
N1 Cd1 N2 C12 -128.3(7) 6_456 .
N1 Cd1 N2 C12 7.0(10) 3_545 .
N6 Cd1 N2 C12 -41.4(7) 3_645 .
N6 Cd1 N2 C12 155.0(6) 6_466 .
N2 Cd1 N2 N3 -94.3(4) 7_557 .
N1 Cd1 N2 N3 67.5(4) 6_456 .
N1 Cd1 N2 N3 -157.2(5) 3_545 .
N6 Cd1 N2 N3 154.3(4) 3_645 .
N6 Cd1 N2 N3 -9.3(4) 6_466 .
N4 C13 N3 N2 -0.3(7) . .
C14 C13 N3 N2 -177.6(6) . .
C12 N2 N3 C13 0.5(7) . .
Cd1 N2 N3 C13 169.9(4) . .
N2 C12 N4 C13 0.3(7) . .
C10 C12 N4 C13 175.1(6) . .
N2 C12 N4 N5 -174.5(6) . .
C10 C12 N4 N5 0.3(10) . .
N3 C13 N4 C12 0.1(7) . .
C14 C13 N4 C12 177.3(6) . .
N3 C13 N4 N5 174.9(6) . .
C14 C13 N4 N5 -7.9(10) . .
C21 C22 N6 C23 -0.8(10) . .
C21 C22 N6 Cd1 170.7(5) . 4_564
C24 C23 N6 C22 1.3(11) . .
C24 C23 N6 Cd1 -170.8(6) . 4_564
C26 C25 S1 C28 -0.03(17) . .
C27 C28 S1 C25 -0.1(4) . .
C29 C28 S1 C25 179.6(4) . .
