#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:08:22 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178770 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/24/4102440.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_4102440
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                   15.8440(10)
_cell_length_b                   15.8440(10)
_cell_length_c                   21.837(3)
_cell_measurement_reflns_used    3743
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      20.235
_cell_measurement_theta_min      2.265
_cell_volume                     5481.8(9)
_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  0.0785
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28655
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_max  0.9265
_exptl_absorpt_correction_T_min  0.9037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.595
_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         1.190
_refine_diff_density_min         -0.724
_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   -0.04(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         5110
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0584
_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)+(0.0823P)²+6.8100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1425
_refine_ls_wR_factor_ref         0.1512
_reflns_number_gt                4351
_reflns_number_total             5110
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja101807c_si_003_07.cif
_cod_data_source_block           4'
_cod_original_cell_volume        5481.7(9)
_cod_database_code               4102440
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 0.9151(4) 0.1405(4) 0.8896(3) 0.0295(14) Uani 1 1 d .
H1 H 0.9639 0.1114 0.9003 0.035 Uiso 1 1 calc R
C2 C 0.8863(4) 0.2015(4) 0.9287(3) 0.0300(14) Uani 1 1 d .
H2 H 0.9160 0.2135 0.9644 0.036 Uiso 1 1 calc R
C3 C 0.8116(4) 0.2463(4) 0.9151(3) 0.0286(14) Uani 1 1 d .
C4 C 0.7681(4) 0.2179(4) 0.8636(3) 0.0363(15) Uani 1 1 d .
H4 H 0.7153 0.2403 0.8544 0.044 Uiso 1 1 calc R
C5 C 0.8024(4) 0.1572(4) 0.8261(3) 0.0373(17) Uani 1 1 d .
H5 H 0.7725 0.1408 0.7914 0.045 Uiso 1 1 calc R
C6 C 0.7808(4) 0.3187(4) 0.9527(3) 0.0281(14) Uani 1 1 d .
C7 C 0.8079(4) 0.3327(4) 1.0118(3) 0.0342(16) Uani 1 1 d .
H7 H 0.8475 0.2967 1.0294 0.041 Uiso 1 1 calc R
C8 C 0.7769(5) 0.3993(5) 1.0448(3) 0.0402(18) Uani 1 1 d .
H8 H 0.7952 0.4074 1.0848 0.048 Uiso 1 1 calc R
C9 C 0.7189(4) 0.4548(5) 1.0199(3) 0.0344(16) Uani 1 1 d .
H9 H 0.6993 0.5005 1.0425 0.041 Uiso 1 1 calc R
C10 C 0.6900(4) 0.4406(4) 0.9599(3) 0.0281(13) Uani 1 1 d .
C11 C 0.7221(4) 0.3733(4) 0.9271(3) 0.0296(14) Uani 1 1 d .
H11 H 0.7041 0.3645 0.8871 0.036 Uiso 1 1 calc R
C12 C 0.6275(4) 0.4962(4) 0.9303(3) 0.0264(13) Uani 1 1 d .
C13 C 0.5763(3) 0.5916(4) 0.8678(2) 0.0239(12) Uani 1 1 d .
C14 C 0.5685(4) 0.6607(4) 0.8240(3) 0.0304(14) Uani 1 1 d .
C15 C 0.4970(5) 0.6617(5) 0.7872(3) 0.0405(17) Uani 1 1 d .
H15 H 0.4569 0.6191 0.7903 0.049 Uiso 1 1 calc R
C16 C 0.4861(4) 0.7277(5) 0.7453(4) 0.0479(18) Uani 1 1 d .
H16 H 0.4385 0.7288 0.7204 0.058 Uiso 1 1 calc R
C17 C 0.5454(4) 0.7906(5) 0.7407(3) 0.0444(18) Uani 1 1 d .
H17 H 0.5384 0.8335 0.7121 0.053 Uiso 1 1 calc R
C18 C 0.6156(4) 0.7905(4) 0.7787(3) 0.0317(15) Uani 1 1 d .
C19 C 0.6267(4) 0.7249(4) 0.8196(3) 0.0279(14) Uani 1 1 d .
H19 H 0.6742 0.7241 0.8446 0.033 Uiso 1 1 calc R
C20 C 0.6823(4) 0.8580(4) 0.7723(3) 0.0275(14) Uani 1 1 d .
C21 C 0.6927(5) 0.9032(4) 0.7189(3) 0.0373(16) Uani 1 1 d .
H21 H 0.6552 0.8958 0.6865 0.045 Uiso 1 1 calc R
C22 C 0.7591(5) 0.9595(5) 0.7137(3) 0.0378(17) Uani 1 1 d .
H22 H 0.7660 0.9878 0.6767 0.045 Uiso 1 1 calc R
C23 C 0.8011(4) 0.9335(5) 0.8112(3) 0.0355(15) Uani 1 1 d .
H23 H 0.8373 0.9445 0.8437 0.043 Uiso 1 1 calc R
C24 C 0.7383(4) 0.8758(4) 0.8197(3) 0.0351(16) Uani 1 1 d .
H24 H 0.7330 0.8483 0.8572 0.042 Uiso 1 1 calc R
C25 C 0.5853(7) 0.1296(9) 0.7309(7) 0.296(12) Uani 1 1 d DU
H25 H 0.6241 0.1735 0.7331 0.355 Uiso 1 1 calc R
C26 C 0.5692(9) 0.0948(9) 0.6760(8) 0.278(12) Uani 1 1 d DU
H26 H 0.5929 0.1099 0.6386 0.333 Uiso 1 1 calc R
C27 C 0.5047(9) 0.0261(8) 0.6872(7) 0.213(7) Uani 1 1 d DU
H27 H 0.4808 -0.0097 0.6583 0.255 Uiso 1 1 calc R
C28 C 0.4891(6) 0.0275(6) 0.7475(7) 0.160(6) Uani 1 1 d DU
C29 C 0.4279(8) -0.0329(7) 0.7734(7) 0.121(5) Uani 1 1 d DU
H29 H 0.4035 -0.0692 0.7449 0.146 Uiso 1 1 calc R
Cd1 Cd 0.44228(2) 0.44228(2) 1.0000 0.02207(17) Uani 1 2 d S
Cl1 Cl 0.12078(15) 0.12078(15) 1.0000 0.0698(9) Uani 1 2 d S
Cl2 Cl 0.73122(13) 0.73122(13) 1.0000 0.0619(8) Uani 1 2 d S
N1 N 0.8775(3) 0.1204(4) 0.8374(2) 0.0347(12) Uani 1 1 d .
N2 N 0.5457(3) 0.4940(3) 0.9342(2) 0.0282(11) Uani 1 1 d .
N3 N 0.5128(3) 0.5552(3) 0.8950(2) 0.0277(11) Uani 1 1 d .
N4 N 0.6498(3) 0.5562(4) 0.8889(2) 0.0292(11) Uani 1 1 d .
N5 N 0.7310(3) 0.5738(4) 0.8671(3) 0.0469(17) Uani 1 1 d .
H5A H 0.7568 0.5252 0.8588 0.070 Uiso 1 1 d R
H5B H 0.7599 0.6015 0.8956 0.070 Uiso 1 1 d R
N6 N 0.8137(3) 0.9755(3) 0.7587(2) 0.0293(12) Uani 1 1 d .
O1 O 0.7659(8) 0.7631(8) 0.9489(3) 0.139(4) Uani 1 1 d .
O2 O 0.6719(6) 0.6719(6) 1.0000 0.169(8) Uani 1 2 d S
O3 O 0.1139(13) 0.1764(10) 0.9566(8) 0.317(14) Uani 1 1 d .
O5 O 0.7881(15) 0.6653(13) 1.008(2) 0.223(15) Uani 0.50 1 d P
O7 O 0.4038(10) -0.0431(12) 0.8268(8) 0.281(10) Uani 1 1 d DU
O4 O 0.1371(15) 0.0575(9) 0.9675(5) 0.284(12) Uani 1 1 d .
S1 S 0.5379(5) 0.0968(5) 0.7960(5) 0.266(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 123.8(6) . .
N1 C1 H1 118.1 . .
C2 C1 H1 118.1 . .
C1 C2 C3 120.3(6) . .
C1 C2 H2 119.9 . .
C3 C2 H2 119.9 . .
C4 C3 C2 115.0(6) . .
C4 C3 C6 122.1(6) . .
C2 C3 C6 123.0(6) . .
C5 C4 C3 120.7(6) . .
C5 C4 H4 119.6 . .
C3 C4 H4 119.6 . .
N1 C5 C4 122.8(6) . .
N1 C5 H5 118.6 . .
C4 C5 H5 118.6 . .
C7 C6 C11 119.1(6) . .
C7 C6 C3 122.5(6) . .
C11 C6 C3 118.4(6) . .
C8 C7 C6 120.3(6) . .
C8 C7 H7 119.9 . .
C6 C7 H7 119.9 . .
C7 C8 C9 121.6(6) . .
C7 C8 H8 119.2 . .
C9 C8 H8 119.2 . .
C8 C9 C10 118.7(7) . .
C8 C9 H9 120.7 . .
C10 C9 H9 120.7 . .
C11 C10 C9 119.1(6) . .
C11 C10 C12 118.7(5) . .
C9 C10 C12 122.1(6) . .
C10 C11 C6 121.3(6) . .
C10 C11 H11 119.4 . .
C6 C11 H11 119.4 . .
N2 C12 N4 108.9(5) . .
N2 C12 C10 128.7(6) . .
N4 C12 C10 122.3(5) . .
N3 C13 N4 108.7(5) . .
N3 C13 C14 124.5(5) . .
N4 C13 C14 126.7(5) . .
C19 C14 C15 119.8(6) . .
C19 C14 C13 122.9(6) . .
C15 C14 C13 117.2(6) . .
C14 C15 C16 119.2(6) . .
C14 C15 H15 120.4 . .
C16 C15 H15 120.4 . .
C17 C16 C15 120.4(7) . .
C17 C16 H16 119.8 . .
C15 C16 H16 119.8 . .
C16 C17 C18 120.2(6) . .
C16 C17 H17 119.9 . .
C18 C17 H17 119.9 . .
C19 C18 C17 119.3(6) . .
C19 C18 C20 120.2(6) . .
C17 C18 C20 120.3(6) . .
C14 C19 C18 121.0(6) . .
C14 C19 H19 119.5 . .
C18 C19 H19 119.5 . .
C21 C20 C24 116.6(6) . .
C21 C20 C18 121.9(6) . .
C24 C20 C18 121.4(6) . .
C20 C21 C22 119.7(6) . .
C20 C21 H21 120.2 . .
C22 C21 H21 120.2 . .
N6 C22 C21 123.7(6) . .
N6 C22 H22 118.1 . .
C21 C22 H22 118.1 . .
N6 C23 C24 124.0(6) . .
N6 C23 H23 118.0 . .
C24 C23 H23 118.0 . .
C23 C24 C20 119.9(6) . .
C23 C24 H24 120.0 . .
C20 C24 H24 120.0 . .
C26 C25 S1 122.8(11) . .
C26 C25 H25 118.6 . .
S1 C25 H25 118.6 . .
C25 C26 C27 106.1(8) . .
C25 C26 H26 126.9 . .
C27 C26 H26 126.9 . .
C28 C27 C26 105.8(8) . .
C28 C27 H27 127.1 . .
C26 C27 H27 127.1 . .
C27 C28 C29 119.1(12) . .
C27 C28 S1 122.4(11) . .
C29 C28 S1 118.4(11) . .
O7 C29 C28 130.4(18) . .
O7 C29 H29 114.8 . .
C28 C29 H29 114.8 . .
N2 Cd1 N2 83.4(2) 7_557 .
N2 Cd1 N1 159.86(19) 7_557 6_456
N2 Cd1 N1 87.46(17) . 6_456
N2 Cd1 N1 87.46(17) 7_557 3_545
N2 Cd1 N1 159.85(19) . 3_545
N1 Cd1 N1 106.4(3) 6_456 3_545
N2 Cd1 N6 88.03(17) 7_557 6_466
N2 Cd1 N6 110.74(17) . 6_466
N1 Cd1 N6 78.46(19) 6_456 6_466
N1 Cd1 N6 86.8(2) 3_545 6_466
N2 Cd1 N6 110.74(17) 7_557 3_645
N2 Cd1 N6 88.03(17) . 3_645
N1 Cd1 N6 86.8(2) 6_456 3_645
N1 Cd1 N6 78.46(19) 3_545 3_645
N6 Cd1 N6 155.3(2) 6_466 3_645
O4 Cl1 O4 130(2) . 7_557
O4 Cl1 O3 101.9(11) . 7_557
O4 Cl1 O3 98.4(9) 7_557 7_557
O4 Cl1 O3 98.4(9) . .
O4 Cl1 O3 101.9(11) 7_557 .
O3 Cl1 O3 130(2) 7_557 .
O2 Cl2 O1 123.7(4) . 7_557
O2 Cl2 O1 123.7(4) . .
O1 Cl2 O1 112.6(8) 7_557 .
O2 Cl2 O5 85.8(11) . 7_557
O1 Cl2 O5 96.9(17) 7_557 7_557
O1 Cl2 O5 87.7(17) . 7_557
O2 Cl2 O5 85.8(10) . .
O1 Cl2 O5 87.7(17) 7_557 .
O1 Cl2 O5 96.9(17) . .
O5 Cl2 O5 172(2) 7_557 .
C1 N1 C5 116.8(6) . .
C1 N1 Cd1 126.6(4) . 4_554
C5 N1 Cd1 114.4(4) . 4_554
C12 N2 N3 108.2(5) . .
C12 N2 Cd1 138.8(4) . .
N3 N2 Cd1 111.1(3) . .
C13 N3 N2 107.4(5) . .
C12 N4 C13 106.7(5) . .
C12 N4 N5 127.3(5) . .
C13 N4 N5 125.7(5) . .
N4 N5 H5A 108.6 . .
N4 N5 H5B 109.5 . .
H5A N5 H5B 109.4 . .
C22 N6 C23 116.0(5) . .
C22 N6 Cd1 126.2(4) . 4_564
C23 N6 Cd1 117.3(4) . 4_564
C25 S1 C28 82.9(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.326(8) .
C1 C2 1.368(9) .
C1 H1 0.9300 .
C2 C3 1.411(9) .
C2 H2 0.9300 .
C3 C4 1.393(9) .
C3 C6 1.493(9) .
C4 C5 1.375(9) .
C4 H4 0.9300 .
C5 N1 1.348(8) .
C5 H5 0.9300 .
C6 C7 1.378(9) .
C6 C11 1.388(9) .
C7 C8 1.368(10) .
C7 H7 0.9300 .
C8 C9 1.383(10) .
C8 H8 0.9300 .
C9 C10 1.406(9) .
C9 H9 0.9300 .
C10 C11 1.381(9) .
C10 C12 1.475(8) .
C11 H11 0.9300 .
C12 N2 1.299(8) .
C12 N4 1.358(8) .
C13 N3 1.303(7) .
C13 N4 1.374(7) .
C13 C14 1.460(8) .
C14 C19 1.376(9) .
C14 C15 1.389(9) .
C15 C16 1.399(10) .
C15 H15 0.9300 .
C16 C17 1.374(10) .
C16 H16 0.9300 .
C17 C18 1.388(10) .
C17 H17 0.9300 .
C18 C19 1.382(9) .
C18 C20 1.509(9) .
C19 H19 0.9300 .
C20 C21 1.379(9) .
C20 C24 1.393(9) .
C21 C22 1.385(9) .
C21 H21 0.9300 .
C22 N6 1.333(8) .
C22 H22 0.9300 .
C23 N6 1.341(8) .
C23 C24 1.365(9) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C26 1.344(10) .
C25 S1 1.690(10) .
C25 H25 0.9300 .
C26 C27 1.513(10) .
C26 H26 0.9300 .
C27 C28 1.339(10) .
C27 H27 0.9300 .
C28 C29 1.475(9) .
C28 S1 1.711(9) .
C29 O7 1.239(9) .
C29 H29 0.9300 .
Cd1 N2 2.328(5) 7_557
Cd1 N2 2.328(5) .
Cd1 N1 2.383(5) 6_456
Cd1 N1 2.383(5) 3_545
Cd1 N6 2.425(5) 6_466
Cd1 N6 2.425(5) 3_645
Cl1 O4 1.255(11) .
Cl1 O4 1.255(11) 7_557
Cl1 O3 1.299(13) 7_557
Cl1 O3 1.299(13) .
Cl2 O2 1.329(13) .
Cl2 O1 1.342(8) 7_557
Cl2 O1 1.342(8) .
Cl2 O5 1.390(19) 7_557
Cl2 O5 1.39(2) .
N1 Cd1 2.383(5) 4_554
N2 N3 1.395(7) .
N4 N5 1.399(7) .
N5 H5A 0.8904 .
N5 H5B 0.8880 .
N6 Cd1 2.425(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 1.2(10) . .
C1 C2 C3 C4 5.6(9) . .
C1 C2 C3 C6 -174.4(6) . .
C2 C3 C4 C5 -7.0(10) . .
C6 C3 C4 C5 173.0(6) . .
C3 C4 C5 N1 1.8(11) . .
C4 C3 C6 C7 161.3(7) . .
C2 C3 C6 C7 -18.7(10) . .
C4 C3 C6 C11 -18.3(9) . .
C2 C3 C6 C11 161.7(6) . .
C11 C6 C7 C8 0.5(10) . .
C3 C6 C7 C8 -179.1(7) . .
C6 C7 C8 C9 -0.9(11) . .
C7 C8 C9 C10 1.6(11) . .
C8 C9 C10 C11 -1.7(10) . .
C8 C9 C10 C12 179.3(7) . .
C9 C10 C11 C6 1.3(10) . .
C12 C10 C11 C6 -179.6(6) . .
C7 C6 C11 C10 -0.7(10) . .
C3 C6 C11 C10 178.9(6) . .
C11 C10 C12 N2 96.8(8) . .
C9 C10 C12 N2 -84.2(9) . .
C11 C10 C12 N4 -77.8(8) . .
C9 C10 C12 N4 101.2(7) . .
N3 C13 C14 C19 145.3(6) . .
N4 C13 C14 C19 -32.3(9) . .
N3 C13 C14 C15 -32.3(9) . .
N4 C13 C14 C15 150.1(6) . .
C19 C14 C15 C16 1.1(10) . .
C13 C14 C15 C16 178.8(6) . .
C14 C15 C16 C17 -0.1(12) . .
C15 C16 C17 C18 -1.5(12) . .
C16 C17 C18 C19 2.1(11) . .
C16 C17 C18 C20 177.9(7) . .
C15 C14 C19 C18 -0.5(10) . .
C13 C14 C19 C18 -178.1(6) . .
C17 C18 C19 C14 -1.1(10) . .
C20 C18 C19 C14 -177.0(6) . .
C19 C18 C20 C21 153.6(7) . .
C17 C18 C20 C21 -22.2(10) . .
C19 C18 C20 C24 -24.3(10) . .
C17 C18 C20 C24 159.9(7) . .
C24 C20 C21 C22 3.2(10) . .
C18 C20 C21 C22 -174.7(7) . .
C20 C21 C22 N6 -2.2(11) . .
N6 C23 C24 C20 -0.5(11) . .
C21 C20 C24 C23 -2.0(10) . .
C18 C20 C24 C23 176.0(6) . .
C25 C26 C27 C28 0.2(4) . .
C26 C27 C28 C29 180.0(4) . .
C26 C27 C28 S1 -0.2(6) . .
C27 C28 C29 O7 -180.0(6) . .
S1 C28 C29 O7 0.2(8) . .
C2 C1 N1 C5 -6.7(10) . .
C2 C1 N1 Cd1 155.3(5) . 4_554
C4 C5 N1 C1 5.2(11) . .
C4 C5 N1 Cd1 -159.0(6) . 4_554
N4 C12 N2 N3 -0.8(6) . .
C10 C12 N2 N3 -176.0(6) . .
N4 C12 N2 Cd1 -163.3(4) . .
C10 C12 N2 Cd1 21.5(10) . .
N2 Cd1 N2 C12 68.3(6) 7_557 .
N1 Cd1 N2 C12 -129.7(6) 6_456 .
N1 Cd1 N2 C12 4.7(10) 3_545 .
N6 Cd1 N2 C12 153.6(6) 6_466 .
N6 Cd1 N2 C12 -42.9(6) 3_645 .
N2 Cd1 N2 N3 -93.9(4) 7_557 .
N1 Cd1 N2 N3 68.1(4) 6_456 .
N1 Cd1 N2 N3 -157.5(5) 3_545 .
N6 Cd1 N2 N3 -8.5(4) 6_466 .
N6 Cd1 N2 N3 155.0(4) 3_645 .
N4 C13 N3 N2 -0.6(6) . .
C14 C13 N3 N2 -178.6(5) . .
C12 N2 N3 C13 0.9(6) . .
Cd1 N2 N3 C13 168.7(4) . .
N2 C12 N4 C13 0.4(6) . .
C10 C12 N4 C13 176.0(5) . .
N2 C12 N4 N5 -173.9(6) . .
C10 C12 N4 N5 1.6(10) . .
N3 C13 N4 C12 0.1(6) . .
C14 C13 N4 C12 178.0(5) . .
N3 C13 N4 N5 174.6(6) . .
C14 C13 N4 N5 -7.5(10) . .
C21 C22 N6 C23 -0.3(10) . .
C21 C22 N6 Cd1 171.1(5) . 4_564
C24 C23 N6 C22 1.6(10) . .
C24 C23 N6 Cd1 -170.5(6) . 4_564
C26 C25 S1 C28 -0.01(17) . .
C27 C28 S1 C25 0.1(4) . .
C29 C28 S1 C25 180.0(4) . .
