#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:08:22 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178770 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/24/4102442.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_4102442
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                   15.8271(9)
_cell_length_b                   15.8271(9)
_cell_length_c                   21.856(2)
_cell_measurement_reflns_used    7508
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      23.838
_cell_measurement_theta_min      2.574
_cell_volume                     5474.9(7)
_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  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28039
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  0.9322
_exptl_absorpt_correction_T_min  0.8815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2680
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.039
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         5106
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0744P)²+10.8902P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1388
_reflns_number_gt                4685
_reflns_number_total             5106
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja101807c_si_003_09.cif
_cod_data_source_block           4'''
_cod_database_code               4102442
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 0.9155(4) 0.1407(4) 0.8894(3) 0.0301(12) Uani 1 1 d .
H1 H 0.9647 0.1120 0.8999 0.036 Uiso 1 1 calc R
C2 C 0.8866(4) 0.2017(3) 0.9282(3) 0.0311(12) Uani 1 1 d .
H2 H 0.9166 0.2141 0.9636 0.037 Uiso 1 1 calc R
C3 C 0.8125(4) 0.2457(3) 0.9150(2) 0.0296(12) Uani 1 1 d .
C4 C 0.7688(4) 0.2176(4) 0.8639(3) 0.0370(13) Uani 1 1 d .
H4 H 0.7159 0.2402 0.8550 0.044 Uiso 1 1 calc R
C5 C 0.8028(4) 0.1563(4) 0.8261(3) 0.0369(14) Uani 1 1 d .
H5 H 0.7729 0.1399 0.7915 0.044 Uiso 1 1 calc R
C6 C 0.7813(3) 0.3178(3) 0.9523(2) 0.0276(11) Uani 1 1 d .
C7 C 0.8084(4) 0.3321(4) 1.0118(2) 0.0336(13) Uani 1 1 d .
H7 H 0.8476 0.2958 1.0296 0.040 Uiso 1 1 calc R
C8 C 0.7777(4) 0.3993(5) 1.0443(3) 0.0415(15) Uani 1 1 d .
H8 H 0.7970 0.4084 1.0840 0.050 Uiso 1 1 calc R
C9 C 0.7189(4) 0.4540(4) 1.0198(2) 0.0336(13) Uani 1 1 d .
H9 H 0.6988 0.4994 1.0425 0.040 Uiso 1 1 calc R
C10 C 0.6900(3) 0.4399(4) 0.9601(2) 0.0263(10) Uani 1 1 d .
C11 C 0.7223(4) 0.3728(4) 0.9271(2) 0.0288(12) Uani 1 1 d .
H11 H 0.7042 0.3642 0.8871 0.035 Uiso 1 1 calc R
C12 C 0.6275(3) 0.4959(3) 0.9305(2) 0.0258(11) Uani 1 1 d .
C13 C 0.5768(3) 0.5910(3) 0.8683(2) 0.0251(10) Uani 1 1 d .
C14 C 0.5689(3) 0.6606(3) 0.8244(2) 0.0306(12) Uani 1 1 d .
C15 C 0.4974(4) 0.6611(4) 0.7874(3) 0.0401(14) Uani 1 1 d .
H15 H 0.4575 0.6183 0.7905 0.048 Uiso 1 1 calc R
C16 C 0.4865(4) 0.7267(4) 0.7457(4) 0.0511(17) Uani 1 1 d .
H16 H 0.4386 0.7280 0.7211 0.061 Uiso 1 1 calc R
C17 C 0.5460(4) 0.7893(4) 0.7406(3) 0.0432(15) Uani 1 1 d .
H17 H 0.5394 0.8317 0.7115 0.052 Uiso 1 1 calc R
C18 C 0.6157(4) 0.7895(4) 0.7786(3) 0.0314(12) Uani 1 1 d .
C19 C 0.6264(3) 0.7242(4) 0.8200(3) 0.0303(12) Uani 1 1 d .
H19 H 0.6737 0.7238 0.8452 0.036 Uiso 1 1 calc R
C20 C 0.6823(4) 0.8575(4) 0.7726(3) 0.0285(12) Uani 1 1 d .
C21 C 0.6925(4) 0.9032(4) 0.7195(3) 0.0356(13) Uani 1 1 d .
H21 H 0.6549 0.8960 0.6872 0.043 Uiso 1 1 calc R
C22 C 0.7589(4) 0.9600(4) 0.7143(3) 0.0364(14) Uani 1 1 d .
H22 H 0.7652 0.9888 0.6775 0.044 Uiso 1 1 calc R
C23 C 0.8017(4) 0.9328(4) 0.8111(3) 0.0375(13) Uani 1 1 d .
H23 H 0.8388 0.9427 0.8433 0.045 Uiso 1 1 calc R
C24 C 0.7386(4) 0.8758(4) 0.8201(3) 0.0378(14) Uani 1 1 d .
H24 H 0.7330 0.8491 0.8578 0.045 Uiso 1 1 calc R
C25 C 0.5860(7) 0.1298(9) 0.7308(7) 0.282(11) Uani 1 1 d DU
H25 H 0.6247 0.1738 0.7337 0.338 Uiso 1 1 calc R
C26 C 0.5716(9) 0.0953(9) 0.6748(7) 0.269(12) Uani 1 1 d DU
H26 H 0.5963 0.1106 0.6378 0.323 Uiso 1 1 calc R
C27 C 0.5066(8) 0.0264(8) 0.6856(6) 0.202(6) Uani 1 1 d DU
H27 H 0.4832 -0.0096 0.6565 0.242 Uiso 1 1 calc R
C28 C 0.4900(6) 0.0282(6) 0.7455(6) 0.145(4) Uani 1 1 d DU
C29 C 0.4293(7) -0.0306(6) 0.7730(5) 0.099(3) Uani 1 1 d DU
H29 H 0.4054 -0.0676 0.7448 0.118 Uiso 1 1 calc R
Cd1 Cd 0.44230(2) 0.44230(2) 1.0000 0.02236(15) Uani 1 2 d S
Cl1 Cl 0.12094(13) 0.12094(13) 1.0000 0.0701(7) Uani 1 2 d S
Cl2 Cl 0.73119(11) 0.73119(11) 1.0000 0.0610(7) Uani 1 2 d S
N1 N 0.8774(3) 0.1199(3) 0.8375(2) 0.0326(10) Uani 1 1 d .
N2 N 0.5460(3) 0.4939(3) 0.9350(2) 0.0273(10) Uani 1 1 d .
N3 N 0.5133(3) 0.5549(3) 0.8956(2) 0.0285(9) Uani 1 1 d .
N4 N 0.6501(3) 0.5558(3) 0.88919(19) 0.0293(9) Uani 1 1 d .
N5 N 0.7316(3) 0.5730(4) 0.8674(3) 0.0475(15) Uani 1 1 d .
H5A H 0.7574 0.5244 0.8591 0.071 Uiso 1 1 d R
H5B H 0.7605 0.6007 0.8958 0.071 Uiso 1 1 d R
N6 N 0.8139(3) 0.9758(3) 0.7587(2) 0.0300(10) Uani 1 1 d .
O1 O 0.7628(8) 0.7669(7) 0.9501(3) 0.145(4) Uani 1 1 d .
O2 O 0.6722(5) 0.6722(5) 1.0000 0.169(7) Uani 1 2 d S
O3 O 0.1140(12) 0.1773(9) 0.9563(8) 0.302(12) Uani 1 1 d .
O5 O 0.7882(12) 0.6675(13) 0.998(2) 0.238(17) Uani 0.50 1 d P
O7 O 0.4032(9) -0.0413(12) 0.8258(6) 0.264(9) Uani 1 1 d DU
O4 O 0.1356(15) 0.0553(9) 0.9678(5) 0.288(11) Uani 1 1 d .
S1 S 0.5373(4) 0.0972(4) 0.7955(4) 0.232(3) 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 123.7(5) . .
N1 C1 H1 118.1 . .
C2 C1 H1 118.1 . .
C1 C2 C3 120.4(5) . .
C1 C2 H2 119.8 . .
C3 C2 H2 119.8 . .
C4 C3 C2 115.3(5) . .
C4 C3 C6 121.4(5) . .
C2 C3 C6 123.3(5) . .
C5 C4 C3 120.7(5) . .
C5 C4 H4 119.6 . .
C3 C4 H4 119.6 . .
N1 C5 C4 122.3(5) . .
N1 C5 H5 118.9 . .
C4 C5 H5 118.9 . .
C7 C6 C11 118.5(5) . .
C7 C6 C3 122.4(5) . .
C11 C6 C3 119.1(5) . .
C8 C7 C6 120.2(6) . .
C8 C7 H7 119.9 . .
C6 C7 H7 119.9 . .
C7 C8 C9 121.7(5) . .
C7 C8 H8 119.1 . .
C9 C8 H8 119.1 . .
C8 C9 C10 118.8(6) . .
C8 C9 H9 120.6 . .
C10 C9 H9 120.6 . .
C11 C10 C9 119.2(5) . .
C11 C10 C12 118.7(5) . .
C9 C10 C12 122.0(5) . .
C10 C11 C6 121.5(5) . .
C10 C11 H11 119.2 . .
C6 C11 H11 119.2 . .
N2 C12 N4 109.2(5) . .
N2 C12 C10 128.3(5) . .
N4 C12 C10 122.3(5) . .
N3 C13 N4 108.9(4) . .
N3 C13 C14 124.4(5) . .
N4 C13 C14 126.7(5) . .
C19 C14 C15 119.9(5) . .
C19 C14 C13 123.0(5) . .
C15 C14 C13 117.0(5) . .
C14 C15 C16 119.1(6) . .
C14 C15 H15 120.4 . .
C16 C15 H15 120.4 . .
C17 C16 C15 120.4(6) . .
C17 C16 H16 119.8 . .
C15 C16 H16 119.8 . .
C16 C17 C18 120.0(6) . .
C16 C17 H17 120.0 . .
C18 C17 H17 120.0 . .
C17 C18 C19 119.3(5) . .
C17 C18 C20 120.4(5) . .
C19 C18 C20 120.2(5) . .
C14 C19 C18 121.1(5) . .
C14 C19 H19 119.5 . .
C18 C19 H19 119.5 . .
C21 C20 C24 116.2(5) . .
C21 C20 C18 121.9(5) . .
C24 C20 C18 121.9(5) . .
C20 C21 C22 119.8(6) . .
C20 C21 H21 120.1 . .
C22 C21 H21 120.1 . .
N6 C22 C21 124.0(5) . .
N6 C22 H22 118.0 . .
C21 C22 H22 118.0 . .
N6 C23 C24 124.3(5) . .
N6 C23 H23 117.9 . .
C24 C23 H23 117.9 . .
C23 C24 C20 119.9(5) . .
C23 C24 H24 120.0 . .
C20 C24 H24 120.0 . .
C26 C25 S1 123.6(10) . .
C26 C25 H25 118.2 . .
S1 C25 H25 118.2 . .
C25 C26 C27 105.2(7) . .
C25 C26 H26 127.4 . .
C27 C26 H26 127.4 . .
C28 C27 C26 105.7(7) . .
C28 C27 H27 127.2 . .
C26 C27 H27 127.2 . .
C27 C28 C29 121.1(11) . .
C27 C28 S1 123.5(10) . .
C29 C28 S1 115.4(9) . .
O7 C29 C28 133.5(15) . .
O7 C29 H29 113.2 . .
C28 C29 H29 113.2 . .
N2 Cd1 N2 83.0(2) 7_557 .
N2 Cd1 N1 87.61(15) 7_557 3_545
N2 Cd1 N1 159.31(16) . 3_545
N2 Cd1 N1 159.31(16) 7_557 6_456
N2 Cd1 N1 87.61(15) . 6_456
N1 Cd1 N1 106.8(2) 3_545 6_456
N2 Cd1 N6 110.98(15) 7_557 3_645
N2 Cd1 N6 87.99(15) . 3_645
N1 Cd1 N6 78.23(17) 3_545 3_645
N1 Cd1 N6 86.95(17) 6_456 3_645
N2 Cd1 N6 87.99(15) 7_557 6_466
N2 Cd1 N6 110.98(15) . 6_466
N1 Cd1 N6 86.95(17) 3_545 6_466
N1 Cd1 N6 78.23(17) 6_456 6_466
N6 Cd1 N6 155.1(2) 3_645 6_466
O4 Cl1 O4 127(2) 7_557 .
O4 Cl1 O3 99.6(9) 7_557 7_557
O4 Cl1 O3 102.1(10) . 7_557
O4 Cl1 O3 102.1(10) 7_557 .
O4 Cl1 O3 99.6(9) . .
O3 Cl1 O3 130(2) 7_557 .
O2 Cl2 O1 124.6(4) . 7_557
O2 Cl2 O1 124.6(4) . .
O1 Cl2 O1 110.8(7) 7_557 .
O2 Cl2 O5 86.8(9) . .
O1 Cl2 O5 91.3(17) 7_557 .
O1 Cl2 O5 92.3(19) . .
O2 Cl2 O5 86.8(9) . 7_557
O1 Cl2 O5 92.3(19) 7_557 7_557
O1 Cl2 O5 91.3(17) . 7_557
O5 Cl2 O5 173.6(18) . 7_557
C1 N1 C5 117.1(5) . .
C1 N1 Cd1 126.4(4) . 4_554
C5 N1 Cd1 114.1(4) . 4_554
C12 N2 N3 107.9(4) . .
C12 N2 Cd1 139.4(4) . .
N3 N2 Cd1 111.1(3) . .
C13 N3 N2 107.5(4) . .
C12 N4 C13 106.5(4) . .
C12 N4 N5 127.1(5) . .
C13 N4 N5 126.1(4) . .
N4 N5 H5A 108.9 . .
N4 N5 H5B 109.4 . .
H5A N5 H5B 109.4 . .
C22 N6 C23 115.6(5) . .
C22 N6 Cd1 126.5(4) . 4_564
C23 N6 Cd1 117.3(4) . 4_564
C25 S1 C28 82.0(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.325(7) .
C1 C2 1.365(8) .
C1 H1 0.9300 .
C2 C3 1.394(8) .
C2 H2 0.9300 .
C3 C4 1.387(8) .
C3 C6 1.487(8) .
C4 C5 1.385(8) .
C4 H4 0.9300 .
C5 N1 1.337(7) .
C5 H5 0.9300 .
C6 C7 1.387(8) .
C6 C11 1.390(8) .
C7 C8 1.369(9) .
C7 H7 0.9300 .
C8 C9 1.379(9) .
C8 H8 0.9300 .
C9 C10 1.401(7) .
C9 H9 0.9300 .
C10 C11 1.381(8) .
C10 C12 1.477(7) .
C11 H11 0.9300 .
C12 N2 1.295(7) .
C12 N4 1.358(7) .
C13 N3 1.301(6) .
C13 N4 1.366(7) .
C13 C14 1.466(7) .
C14 C19 1.360(8) .
C14 C15 1.389(8) .
C15 C16 1.393(9) .
C15 H15 0.9300 .
C16 C17 1.371(9) .
C16 H16 0.9300 .
C17 C18 1.381(9) .
C17 H17 0.9300 .
C18 C19 1.384(8) .
C18 C20 1.512(8) .
C19 H19 0.9300 .
C20 C21 1.378(8) .
C20 C24 1.399(8) .
C21 C22 1.388(8) .
C21 H21 0.9300 .
C22 N6 1.327(7) .
C22 H22 0.9300 .
C23 N6 1.347(7) .
C23 C24 1.359(9) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C26 1.359(10) .
C25 S1 1.691(9) .
C25 H25 0.9300 .
C26 C27 1.517(10) .
C26 H26 0.9300 .
C27 C28 1.335(9) .
C27 H27 0.9300 .
C28 C29 1.467(9) .
C28 S1 1.716(9) .
C29 O7 1.237(9) .
C29 H29 0.9300 .
Cd1 N2 2.320(4) 7_557
Cd1 N2 2.320(4) .
Cd1 N1 2.384(4) 3_545
Cd1 N1 2.384(4) 6_456
Cd1 N6 2.418(5) 3_645
Cd1 N6 2.418(5) 6_466
Cl1 O4 1.276(10) 7_557
Cl1 O4 1.276(10) .
Cl1 O3 1.311(12) 7_557
Cl1 O3 1.311(12) .
Cl2 O2 1.319(12) .
Cl2 O1 1.327(7) 7_557
Cl2 O1 1.327(7) .
Cl2 O5 1.353(18) .
Cl2 O5 1.353(18) 7_557
N1 Cd1 2.384(4) 4_554
N2 N3 1.393(6) .
N4 N5 1.402(6) .
N5 H5A 0.8896 .
N5 H5B 0.8879 .
N6 Cd1 2.418(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 1.0(9) . .
C1 C2 C3 C4 5.3(8) . .
C1 C2 C3 C6 -174.6(5) . .
C2 C3 C4 C5 -6.6(9) . .
C6 C3 C4 C5 173.3(6) . .
C3 C4 C5 N1 1.9(10) . .
C4 C3 C6 C7 161.1(6) . .
C2 C3 C6 C7 -19.0(8) . .
C4 C3 C6 C11 -18.5(8) . .
C2 C3 C6 C11 161.5(5) . .
C11 C6 C7 C8 -0.4(9) . .
C3 C6 C7 C8 -179.9(6) . .
C6 C7 C8 C9 0.7(10) . .
C7 C8 C9 C10 0.1(10) . .
C8 C9 C10 C11 -1.3(9) . .
C8 C9 C10 C12 -179.6(6) . .
C9 C10 C11 C6 1.6(8) . .
C12 C10 C11 C6 180.0(5) . .
C7 C6 C11 C10 -0.8(8) . .
C3 C6 C11 C10 178.8(5) . .
C11 C10 C12 N2 97.6(7) . .
C9 C10 C12 N2 -84.0(8) . .
C11 C10 C12 N4 -77.2(7) . .
C9 C10 C12 N4 101.2(6) . .
N3 C13 C14 C19 145.0(6) . .
N4 C13 C14 C19 -32.2(8) . .
N3 C13 C14 C15 -33.1(8) . .
N4 C13 C14 C15 149.7(6) . .
C19 C14 C15 C16 0.8(9) . .
C13 C14 C15 C16 179.0(6) . .
C14 C15 C16 C17 0.8(11) . .
C15 C16 C17 C18 -2.5(11) . .
C16 C17 C18 C19 2.6(10) . .
C16 C17 C18 C20 179.0(6) . .
C15 C14 C19 C18 -0.8(9) . .
C13 C14 C19 C18 -178.8(5) . .
C17 C18 C19 C14 -0.9(9) . .
C20 C18 C19 C14 -177.4(5) . .
C17 C18 C20 C21 -21.8(9) . .
C19 C18 C20 C21 154.7(6) . .
C17 C18 C20 C24 160.1(6) . .
C19 C18 C20 C24 -23.5(9) . .
C24 C20 C21 C22 3.6(9) . .
C18 C20 C21 C22 -174.6(6) . .
C20 C21 C22 N6 -1.9(10) . .
N6 C23 C24 C20 1.4(10) . .
C21 C20 C24 C23 -3.4(9) . .
C18 C20 C24 C23 174.9(6) . .
C25 C26 C27 C28 0.2(4) . .
C26 C27 C28 C29 -179.8(4) . .
C26 C27 C28 S1 -0.3(6) . .
C27 C28 C29 O7 -179.7(6) . .
S1 C28 C29 O7 0.9(8) . .
C2 C1 N1 C5 -6.0(9) . .
C2 C1 N1 Cd1 154.8(4) . 4_554
C4 C5 N1 C1 4.5(9) . .
C4 C5 N1 Cd1 -158.6(5) . 4_554
N4 C12 N2 N3 -0.4(6) . .
C10 C12 N2 N3 -175.8(5) . .
N4 C12 N2 Cd1 -163.8(4) . .
C10 C12 N2 Cd1 20.8(9) . .
N2 Cd1 N2 C12 69.2(5) 7_557 .
N1 Cd1 N2 C12 5.7(8) 3_545 .
N1 Cd1 N2 C12 -129.3(6) 6_456 .
N6 Cd1 N2 C12 -42.2(5) 3_645 .
N6 Cd1 N2 C12 154.3(5) 6_466 .
N2 Cd1 N2 N3 -93.9(3) 7_557 .
N1 Cd1 N2 N3 -157.4(4) 3_545 .
N1 Cd1 N2 N3 67.7(3) 6_456 .
N6 Cd1 N2 N3 154.7(3) 3_645 .
N6 Cd1 N2 N3 -8.8(4) 6_466 .
N4 C13 N3 N2 -0.6(6) . .
C14 C13 N3 N2 -178.2(5) . .
C12 N2 N3 C13 0.6(6) . .
Cd1 N2 N3 C13 169.2(3) . .
N2 C12 N4 C13 0.1(6) . .
C10 C12 N4 C13 175.8(5) . .
N2 C12 N4 N5 -174.1(5) . .
C10 C12 N4 N5 1.5(8) . .
N3 C13 N4 C12 0.3(6) . .
C14 C13 N4 C12 177.9(5) . .
N3 C13 N4 N5 174.6(5) . .
C14 C13 N4 N5 -7.8(9) . .
C21 C22 N6 C23 -0.2(9) . .
C21 C22 N6 Cd1 170.7(5) . 4_564
C24 C23 N6 C22 0.5(9) . .
C24 C23 N6 Cd1 -171.3(5) . 4_564
C26 C25 S1 C28 -0.06(17) . .
C27 C28 S1 C25 0.3(4) . .
C29 C28 S1 C25 179.7(4) . .
