#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:24:46 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180337 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/06/7200602.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_7200602
loop_
_publ_author_name
'Zhao, Xia-Xia'
'Ma, Jian-Ping'
'Shen, Da-Zhong'
'Dong, Yu-Bin'
'Huang, Ru-Qi'
_publ_section_title
;
 Bird-like spiro-metallacyclic complexes based on a bent oxadiazole
 bridging ligand
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1281
_journal_paper_doi               10.1039/b818753n
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C42 H32 Cd N18 O2 S2'
_chemical_formula_weight         997.38
_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                111.198(6)
_cell_angle_beta                 93.700(7)
_cell_angle_gamma                102.697(7)
_cell_formula_units_Z            1
_cell_length_a                   8.184(3)
_cell_length_b                   12.132(5)
_cell_length_c                   12.476(5)
_cell_measurement_reflns_used    936
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.421
_cell_measurement_theta_min      2.583
_cell_volume                     1112.5(8)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0830
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5377
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  0.9624
_exptl_absorpt_correction_T_min  0.7604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plan
_exptl_crystal_F_000             506
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         3864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0591
_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)+(0.0464P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1222
_reflns_number_gt                2996
_reflns_number_total             3864
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b818753n.txt
_cod_data_source_block           4
_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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7200602
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 0.0000 0.5000 0.0000 0.0441(2) Uani 1 2 d S . .
N1 N -0.0032(5) 0.5467(3) 0.2002(3) 0.0471(10) Uani 1 1 d . . .
N2 N -0.0844(5) 0.5849(3) 0.3676(3) 0.0412(10) Uani 1 1 d . . .
N3 N 0.0621(6) 0.5529(4) 0.3798(3) 0.0566(12) Uani 1 1 d . . .
N4 N 0.2773(6) 1.1575(4) 0.6790(3) 0.0557(12) Uani 1 1 d . . .
N5 N 0.3951(6) 1.2107(4) 0.6225(4) 0.0559(12) Uani 1 1 d . . .
N6 N 0.3741(5) 0.8544(3) 0.0833(3) 0.0425(10) Uani 1 1 d . . .
N7 N 0.2452(5) 0.8858(4) 0.0390(3) 0.0510(11) Uani 1 1 d . . .
N8 N 0.1596(6) 0.6962(4) 0.0369(3) 0.0507(11) Uani 1 1 d . . .
N9 N 0.2451(6) 0.4382(5) 0.0154(4) 0.0680(13) Uani 1 1 d . . .
C1 C 0.1209(7) 0.7874(5) 0.0128(4) 0.0534(14) Uani 1 1 d . . .
H1 H 0.0124 0.7810 -0.0204 0.064 Uiso 1 1 calc R . .
C2 C 0.3220(7) 0.7420(4) 0.0815(4) 0.0501(13) Uani 1 1 d . . .
H2 H 0.3897 0.7017 0.1077 0.060 Uiso 1 1 calc R . .
C3 C 0.5430(6) 0.9378(4) 0.1260(4) 0.0498(13) Uani 1 1 d . . .
H3A H 0.5812 0.9650 0.0655 0.060 Uiso 1 1 calc R . .
H3B H 0.6210 0.8945 0.1432 0.060 Uiso 1 1 calc R . .
C4 C 0.5469(6) 1.0481(4) 0.2341(4) 0.0413(11) Uani 1 1 d . . .
C5 C 0.4616(6) 1.0368(4) 0.3235(4) 0.0399(11) Uani 1 1 d . . .
H5 H 0.3935 0.9609 0.3147 0.048 Uiso 1 1 calc R . .
C6 C 0.4763(6) 1.1373(4) 0.4261(4) 0.0432(12) Uani 1 1 d . . .
C7 C 0.5801(6) 1.2503(4) 0.4401(5) 0.0531(14) Uani 1 1 d . . .
H7 H 0.5929 1.3178 0.5093 0.064 Uiso 1 1 calc R . .
C8 C 0.6637(7) 1.2617(5) 0.3510(5) 0.0616(16) Uani 1 1 d . . .
H8 H 0.7318 1.3376 0.3597 0.074 Uiso 1 1 calc R . .
C9 C 0.6476(6) 1.1621(5) 0.2490(5) 0.0538(14) Uani 1 1 d . . .
H9 H 0.7048 1.1714 0.1895 0.065 Uiso 1 1 calc R . .
C10 C 0.3852(6) 1.1269(4) 0.5197(4) 0.0441(12) Uani 1 1 d . . .
C11 C 0.2076(6) 1.0465(4) 0.6063(4) 0.0446(12) Uani 1 1 d . . .
C12 C 0.0806(6) 0.9529(4) 0.6244(4) 0.0424(12) Uani 1 1 d . . .
C13 C 0.0221(7) 0.9808(5) 0.7308(4) 0.0549(14) Uani 1 1 d . . .
H13 H 0.0589 1.0598 0.7876 0.066 Uiso 1 1 calc R . .
C14 C -0.0894(7) 0.8919(5) 0.7517(4) 0.0596(15) Uani 1 1 d . . .
H14 H -0.1255 0.9101 0.8239 0.071 Uiso 1 1 calc R . .
C15 C -0.1490(7) 0.7759(5) 0.6671(4) 0.0516(13) Uani 1 1 d . . .
H15 H -0.2252 0.7164 0.6825 0.062 Uiso 1 1 calc R . .
C16 C -0.0963(6) 0.7463(4) 0.5578(4) 0.0430(12) Uani 1 1 d . . .
C17 C 0.0201(6) 0.8362(4) 0.5378(4) 0.0428(12) Uani 1 1 d . . .
H17 H 0.0578 0.8183 0.4661 0.051 Uiso 1 1 calc R . .
C18 C -0.1749(7) 0.6211(4) 0.4667(4) 0.0502(13) Uani 1 1 d . . .
H18A H -0.1821 0.5619 0.5028 0.060 Uiso 1 1 calc R . .
H18B H -0.2897 0.6174 0.4379 0.060 Uiso 1 1 calc R . .
C19 C -0.1207(7) 0.5808(4) 0.2619(4) 0.0482(13) Uani 1 1 d . . .
H19 H -0.2156 0.5993 0.2347 0.058 Uiso 1 1 calc R . .
C20 C 0.1047(7) 0.5309(5) 0.2765(4) 0.0573(14) Uani 1 1 d . . .
H20 H 0.2023 0.5061 0.2569 0.069 Uiso 1 1 calc R . .
C21 C 0.3238(7) 0.3985(5) 0.0662(5) 0.0571(15) Uani 1 1 d . . .
O1 O 0.2691(4) 1.0199(3) 0.5032(2) 0.0415(8) Uani 1 1 d . . .
S1 S 0.4300(3) 0.3438(2) 0.14040(18) 0.1006(7) 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'
S S 0.1246 0.1234 '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
N9 Cd1 N9 180.00 2_565 . ?
N9 Cd1 N8 89.74(17) 2_565 . ?
N9 Cd1 N8 90.26(17) . . ?
N9 Cd1 N8 90.26(17) 2_565 2_565 ?
N9 Cd1 N8 89.74(17) . 2_565 ?
N8 Cd1 N8 180.00 . 2_565 ?
N9 Cd1 N1 90.65(16) 2_565 . ?
N9 Cd1 N1 89.35(16) . . ?
N8 Cd1 N1 91.45(13) . . ?
N8 Cd1 N1 88.55(13) 2_565 . ?
N9 Cd1 N1 89.35(16) 2_565 2_565 ?
N9 Cd1 N1 90.65(16) . 2_565 ?
N8 Cd1 N1 88.55(13) . 2_565 ?
N8 Cd1 N1 91.45(13) 2_565 2_565 ?
N1 Cd1 N1 180.00 . 2_565 ?
C19 N1 C20 102.8(4) . . ?
C19 N1 Cd1 128.5(3) . . ?
C20 N1 Cd1 128.3(3) . . ?
C19 N2 N3 110.6(4) . . ?
C19 N2 C18 129.4(5) . . ?
N3 N2 C18 119.9(4) . . ?
C20 N3 N2 101.6(4) . . ?
C11 N4 N5 106.3(4) . . ?
C10 N5 N4 106.3(4) . . ?
C2 N6 N7 110.4(4) . . ?
C2 N6 C3 127.8(5) . . ?
N7 N6 C3 121.8(4) . . ?
C1 N7 N6 101.6(4) . . ?
C2 N8 C1 102.5(4) . . ?
C2 N8 Cd1 126.2(4) . . ?
C1 N8 Cd1 131.1(4) . . ?
C21 N9 Cd1 145.2(4) . . ?
N7 C1 N8 115.7(5) . . ?
N7 C1 H1 122.1 . . ?
N8 C1 H1 122.1 . . ?
N8 C2 N6 109.7(5) . . ?
N8 C2 H2 125.1 . . ?
N6 C2 H2 125.1 . . ?
N6 C3 C4 112.2(4) . . ?
N6 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
N6 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C5 C4 C9 118.6(4) . . ?
C5 C4 C3 121.4(4) . . ?
C9 C4 C3 119.8(4) . . ?
C4 C5 C6 121.0(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C7 119.6(5) . . ?
C5 C6 C10 121.4(4) . . ?
C7 C6 C10 119.0(4) . . ?
C8 C7 C6 119.5(5) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C9 120.8(5) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C4 120.6(5) . . ?
C8 C9 H9 119.7 . . ?
C4 C9 H9 119.7 . . ?
N5 C10 O1 112.1(4) . . ?
N5 C10 C6 127.9(5) . . ?
O1 C10 C6 120.0(4) . . ?
N4 C11 O1 112.4(4) . . ?
N4 C11 C12 127.7(4) . . ?
O1 C11 C12 119.9(4) . . ?
C13 C12 C17 120.1(5) . . ?
C13 C12 C11 119.1(4) . . ?
C17 C12 C11 120.8(4) . . ?
C14 C13 C12 119.8(5) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 120.6(4) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C16 120.7(5) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C15 118.5(4) . . ?
C17 C16 C18 123.3(4) . . ?
C15 C16 C18 118.1(4) . . ?
C16 C17 C12 120.2(4) . . ?
C16 C17 H17 119.9 . . ?
C12 C17 H17 119.9 . . ?
N2 C18 C16 115.0(4) . . ?
N2 C18 H18A 108.5 . . ?
C16 C18 H18A 108.5 . . ?
N2 C18 H18B 108.5 . . ?
C16 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
N2 C19 N1 109.9(5) . . ?
N2 C19 H19 125.0 . . ?
N1 C19 H19 125.0 . . ?
N3 C20 N1 115.0(5) . . ?
N3 C20 H20 122.5 . . ?
N1 C20 H20 122.5 . . ?
N9 C21 S1 178.2(5) . . ?
C11 O1 C10 102.9(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
Cd1 N9 2.310(5) 2_565 ?
Cd1 N9 2.310(6) . ?
Cd1 N8 2.312(4) . ?
Cd1 N8 2.312(4) 2_565 ?
Cd1 N1 2.356(4) . ?
Cd1 N1 2.356(4) 2_565 ?
N1 C19 1.315(6) . ?
N1 C20 1.349(6) . ?
N2 C19 1.314(6) . ?
N2 N3 1.355(5) . ?
N2 C18 1.462(5) . ?
N3 C20 1.306(6) . ?
N4 C11 1.294(6) . ?
N4 N5 1.410(6) . ?
N5 C10 1.300(6) . ?
N6 C2 1.327(6) . ?
N6 N7 1.348(5) . ?
N6 C3 1.456(6) . ?
N7 C1 1.307(6) . ?
N8 C2 1.320(6) . ?
N8 C1 1.340(6) . ?
N9 C21 1.164(7) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.510(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.386(6) . ?
C4 C9 1.386(6) . ?
C5 C6 1.387(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.388(6) . ?
C6 C10 1.454(6) . ?
C7 C8 1.376(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.376(7) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 O1 1.367(5) . ?
C11 O1 1.366(5) . ?
C11 C12 1.455(7) . ?
C12 C13 1.391(6) . ?
C12 C17 1.391(6) . ?
C13 C14 1.366(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.376(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.401(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.390(6) . ?
C16 C18 1.497(6) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 S1 1.627(7) . ?
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
N9 Cd1 N1 C19 6.4(4) 2_565 . . . ?
N9 Cd1 N1 C19 -173.6(4) . . . . ?
N8 Cd1 N1 C19 96.1(4) . . . . ?
N8 Cd1 N1 C19 -83.9(4) 2_565 . . . ?
N1 Cd1 N1 C19 -145(100) 2_565 . . . ?
N9 Cd1 N1 C20 177.5(4) 2_565 . . . ?
N9 Cd1 N1 C20 -2.5(4) . . . . ?
N8 Cd1 N1 C20 -92.7(4) . . . . ?
N8 Cd1 N1 C20 87.3(4) 2_565 . . . ?
N1 Cd1 N1 C20 26(100) 2_565 . . . ?
C19 N2 N3 C20 -0.1(5) . . . . ?
C18 N2 N3 C20 -178.3(4) . . . . ?
C11 N4 N5 C10 0.4(5) . . . . ?
C2 N6 N7 C1 0.0(5) . . . . ?
C3 N6 N7 C1 -179.7(4) . . . . ?
N9 Cd1 N8 C2 163.8(4) 2_565 . . . ?
N9 Cd1 N8 C2 -16.2(4) . . . . ?
N8 Cd1 N8 C2 -15(66) 2_565 . . . ?
N1 Cd1 N8 C2 73.2(4) . . . . ?
N1 Cd1 N8 C2 -106.8(4) 2_565 . . . ?
N9 Cd1 N8 C1 -21.6(4) 2_565 . . . ?
N9 Cd1 N8 C1 158.4(4) . . . . ?
N8 Cd1 N8 C1 160(66) 2_565 . . . ?
N1 Cd1 N8 C1 -112.3(4) . . . . ?
N1 Cd1 N8 C1 67.7(4) 2_565 . . . ?
N9 Cd1 N9 C21 -165(100) 2_565 . . . ?
N8 Cd1 N9 C21 118.9(8) . . . . ?
N8 Cd1 N9 C21 -61.1(8) 2_565 . . . ?
N1 Cd1 N9 C21 27.4(8) . . . . ?
N1 Cd1 N9 C21 -152.6(8) 2_565 . . . ?
N6 N7 C1 N8 0.1(6) . . . . ?
C2 N8 C1 N7 -0.1(6) . . . . ?
Cd1 N8 C1 N7 -175.6(3) . . . . ?
C1 N8 C2 N6 0.1(5) . . . . ?
Cd1 N8 C2 N6 175.9(3) . . . . ?
N7 N6 C2 N8 -0.1(5) . . . . ?
C3 N6 C2 N8 179.6(4) . . . . ?
C2 N6 C3 C4 -112.3(5) . . . . ?
N7 N6 C3 C4 67.3(5) . . . . ?
N6 C3 C4 C5 42.9(6) . . . . ?
N6 C3 C4 C9 -142.0(5) . . . . ?
C9 C4 C5 C6 0.0(7) . . . . ?
C3 C4 C5 C6 175.1(4) . . . . ?
C4 C5 C6 C7 -1.0(7) . . . . ?
C4 C5 C6 C10 179.0(4) . . . . ?
C5 C6 C7 C8 1.5(8) . . . . ?
C10 C6 C7 C8 -178.5(5) . . . . ?
C6 C7 C8 C9 -1.0(8) . . . . ?
C7 C8 C9 C4 -0.1(8) . . . . ?
C5 C4 C9 C8 0.6(8) . . . . ?
C3 C4 C9 C8 -174.6(5) . . . . ?
N4 N5 C10 O1 -0.4(5) . . . . ?
N4 N5 C10 C6 177.6(5) . . . . ?
C5 C6 C10 N5 175.4(5) . . . . ?
C7 C6 C10 N5 -4.6(8) . . . . ?
C5 C6 C10 O1 -6.8(7) . . . . ?
C7 C6 C10 O1 173.2(4) . . . . ?
N5 N4 C11 O1 -0.2(5) . . . . ?
N5 N4 C11 C12 178.3(5) . . . . ?
N4 C11 C12 C13 0.1(8) . . . . ?
O1 C11 C12 C13 178.6(4) . . . . ?
N4 C11 C12 C17 -178.7(5) . . . . ?
O1 C11 C12 C17 -0.2(7) . . . . ?
C17 C12 C13 C14 2.7(8) . . . . ?
C11 C12 C13 C14 -176.1(5) . . . . ?
C12 C13 C14 C15 -2.2(8) . . . . ?
C13 C14 C15 C16 0.2(8) . . . . ?
C14 C15 C16 C17 1.2(7) . . . . ?
C14 C15 C16 C18 -175.8(5) . . . . ?
C15 C16 C17 C12 -0.7(7) . . . . ?
C18 C16 C17 C12 176.2(5) . . . . ?
C13 C12 C17 C16 -1.3(7) . . . . ?
C11 C12 C17 C16 177.5(4) . . . . ?
C19 N2 C18 C16 -103.1(6) . . . . ?
N3 N2 C18 C16 74.7(5) . . . . ?
C17 C16 C18 N2 18.8(7) . . . . ?
C15 C16 C18 N2 -164.4(4) . . . . ?
N3 N2 C19 N1 0.0(5) . . . . ?
C18 N2 C19 N1 178.0(4) . . . . ?
C20 N1 C19 N2 0.1(5) . . . . ?
Cd1 N1 C19 N2 172.9(3) . . . . ?
N2 N3 C20 N1 0.1(6) . . . . ?
C19 N1 C20 N3 -0.1(6) . . . . ?
Cd1 N1 C20 N3 -173.0(3) . . . . ?
Cd1 N9 C21 S1 -12(19) . . . . ?
N4 C11 O1 C10 0.0(5) . . . . ?
C12 C11 O1 C10 -178.7(4) . . . . ?
N5 C10 O1 C11 0.3(5) . . . . ?
C6 C10 O1 C11 -177.9(4) . . . . ?
