#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:55:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179218 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/44/4314420.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_4314420
loop_
_publ_author_name
'Chong-Qing Wan'
'Liang Zhao'
'Thomas C. W. Mak'
_publ_section_title
;
 Dipyrazinyl Sulfoxide Complexes of Silver(I), Zinc(II), and Cadmium(II):
 Ligation Modes and Anion Tuning
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              97
_journal_page_last               107
_journal_paper_doi               10.1021/ic901521j
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C16 H14 Cd Cl2 F0 N8 O12 S2'
_chemical_formula_weight         757.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 106.453(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.227(2)
_cell_length_b                   31.605(9)
_cell_length_c                   10.388(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2590.4(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      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18068
_diffrn_reflns_theta_full        28.44
_diffrn_reflns_theta_max         28.44
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    1.288
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.875026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6430
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0814P)²+1.4586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1461
_reflns_number_gt                4277
_reflns_number_total             6430
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901521j_si_002_8.cif
_cod_data_source_block           complex7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2590.4(13)
_cod_database_code               4314420
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.83764(4) 0.647734(10) 0.36543(3) 0.04459(13) Uani 1 1 d . . .
S1 S 0.84439(15) 0.57656(3) 0.13479(12) 0.0467(3) Uani 1 1 d . . .
O1 O 0.9500(4) 0.61151(10) 0.2131(4) 0.0546(8) Uani 1 1 d . . .
O2 O 0.6037(5) 0.67710(13) 0.4064(3) 0.0657(10) Uani 1 1 d . . .
N2 N 0.8059(5) 0.56218(12) 0.3758(4) 0.0522(10) Uani 1 1 d . . .
N1 N 0.7747(8) 0.47445(14) 0.3422(5) 0.0780(15) Uani 1 1 d . . .
N4 N 0.6022(5) 0.62654(12) 0.1712(4) 0.0465(9) Uani 1 1 d . . .
C7 C 0.3244(8) 0.6290(2) 0.0265(7) 0.086(2) Uani 1 1 d . . .
H7A H 0.2161 0.6405 0.0082 0.103 Uiso 1 1 calc R . .
N5 N 0.8523(5) 0.63588(11) 0.6054(4) 0.0454(9) Uani 1 1 d . . .
N6 N 0.8384(6) 0.62131(15) 0.8675(4) 0.0615(11) Uani 1 1 d . . .
N7 N 0.8576(6) 0.73459(14) 0.5178(4) 0.0581(11) Uani 1 1 d . . .
N8 N 0.8481(5) 0.79515(11) 0.7123(4) 0.0473(9) Uani 1 1 d . . .
S2 S 0.59570(15) 0.69054(4) 0.54306(11) 0.0508(3) Uani 1 1 d . . .
C1 C 0.7930(7) 0.49950(14) 0.2442(5) 0.0566(13) Uani 1 1 d . . .
H1A H 0.7945 0.4879 0.1623 0.068 Uiso 1 1 calc R . .
C2 C 0.8095(5) 0.54245(13) 0.2638(4) 0.0427(9) Uani 1 1 d . . .
C3 C 0.7802(8) 0.53699(18) 0.4698(5) 0.0688(16) Uani 1 1 d . . .
H3A H 0.7710 0.5489 0.5493 0.083 Uiso 1 1 calc R . .
C4 C 0.7665(10) 0.49361(19) 0.4543(6) 0.086(2) Uani 1 1 d . . .
H4A H 0.7510 0.4773 0.5243 0.103 Uiso 1 1 calc R . .
C5 C 0.6310(6) 0.59768(13) 0.0885(4) 0.0430(9) Uani 1 1 d . . .
C8 C 0.4464(7) 0.64242(17) 0.1399(6) 0.0665(16) Uani 1 1 d . . .
H8A H 0.4193 0.6628 0.1950 0.080 Uiso 1 1 calc R . .
N3 N 0.3546(6) 0.60055(16) -0.0572(5) 0.0763(15) Uani 1 1 d . . .
C6 C 0.5104(7) 0.58448(15) -0.0245(5) 0.0583(13) Uani 1 1 d . . .
H6A H 0.5378 0.5640 -0.0791 0.070 Uiso 1 1 calc R . .
C9 C 0.9608(6) 0.60997(14) 0.6892(5) 0.0515(11) Uani 1 1 d . . .
H9A H 1.0453 0.5966 0.6608 0.062 Uiso 1 1 calc R . .
C10 C 0.9493(7) 0.60279(16) 0.8162(5) 0.0569(13) Uani 1 1 d . . .
H10A H 1.0245 0.5836 0.8697 0.068 Uiso 1 1 calc R . .
C11 C 0.7339(7) 0.64797(16) 0.7845(5) 0.0596(13) Uani 1 1 d . . .
H11A H 0.6536 0.6625 0.8148 0.072 Uiso 1 1 calc R . .
C12 C 0.7407(6) 0.65477(13) 0.6555(5) 0.0427(10) Uani 1 1 d . . .
C13 C 0.7425(6) 0.73401(14) 0.5861(4) 0.0446(10) Uani 1 1 d . . .
C14 C 0.7344(6) 0.76374(14) 0.6820(4) 0.0434(10) Uani 1 1 d . . .
H14A H 0.6500 0.7619 0.7253 0.052 Uiso 1 1 calc R . .
C15 C 0.9643(7) 0.79637(16) 0.6454(6) 0.0603(13) Uani 1 1 d . . .
H15A H 1.0454 0.8177 0.6642 0.072 Uiso 1 1 calc R . .
C16 C 0.9667(8) 0.76624(19) 0.5474(6) 0.0686(16) Uani 1 1 d . . .
H16A H 1.0482 0.7686 0.5014 0.082 Uiso 1 1 calc R . .
H1WB H 1.1657 0.6762 0.5268 0.103 Uiso 1 1 d R . .
H1WA H 1.1821 0.6349 0.4553 0.103 Uiso 1 1 d R . .
Cl1 Cl 0.31810(17) 0.72291(5) -0.19547(15) 0.0704(4) Uani 1 1 d D . .
O3 O 0.2720(17) 0.7540(4) -0.1206(13) 0.168(6) Uani 0.60 1 d PD . .
O3' O 0.1701(15) 0.7109(7) -0.1648(13) 0.112(7) Uani 0.40 1 d P . .
O4 O 0.191(2) 0.6953(5) -0.2392(18) 0.215(11) Uani 0.60 1 d PD . .
O4' O 0.3237(17) 0.6958(8) -0.2978(14) 0.133(8) Uani 0.40 1 d P . .
O5 O 0.3373(10) 0.7532(4) -0.2918(11) 0.204(5) Uani 1 1 d D . .
O6 O 0.4709(7) 0.7103(2) -0.1052(8) 0.154(3) Uani 1 1 d D . .
Cl2 Cl 0.2995(2) 0.51159(6) 0.19816(19) 0.0865(5) Uani 1 1 d D . .
O7 O 0.1438(9) 0.5116(3) 0.2199(9) 0.122(3) Uani 0.70 1 d PD . .
O7' O 0.142(2) 0.5347(10) 0.093(3) 0.174(12) Uani 0.30 1 d P . .
O8 O 0.3511(12) 0.4720(2) 0.2671(7) 0.171(3) Uani 1 1 d D . .
O9 O 0.3448(12) 0.5068(2) 0.0817(6) 0.154(3) Uani 1 1 d D . .
O10 O 0.4001(9) 0.54337(19) 0.2747(6) 0.134(2) Uani 1 1 d D . .
O1W O 1.1193(5) 0.65844(14) 0.4605(4) 0.0766(12) Uani 1 1 d . . .
O2W O 1.3936(9) 0.60009(18) -0.4923(8) 0.111(2) Uani 0.80 1 d P . .
O2W' O 1.386(5) 0.6105(11) -0.358(3) 0.151(16) Uani 0.20 1 d P . .
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'
F F 0.0171 0.0103 '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
_geom_angle_publ_flag
O1W Cd1 O2 131.94(14) . . ?
O1W Cd1 O1 79.48(14) . . ?
O2 Cd1 O1 147.01(12) . . ?
O1W Cd1 N8 87.29(16) . 4_575 ?
O2 Cd1 N8 90.45(14) . 4_575 ?
O1 Cd1 N8 80.03(12) . 4_575 ?
O1W Cd1 N4 149.98(15) . . ?
O2 Cd1 N4 75.75(12) . . ?
O1 Cd1 N4 71.54(12) . . ?
N8 Cd1 N4 80.27(13) 4_575 . ?
O1W Cd1 N5 80.39(15) . . ?
O2 Cd1 N5 71.28(12) . . ?
O1 Cd1 N5 133.28(12) . . ?
N8 Cd1 N5 140.22(12) 4_575 . ?
N4 Cd1 N5 125.68(13) . . ?
O1 S1 C2 103.1(2) . . ?
O1 S1 C5 104.0(2) . . ?
C2 S1 C5 94.1(2) . . ?
S1 O1 Cd1 116.63(18) . . ?
S2 O2 Cd1 123.80(19) . . ?
C3 N2 C2 114.4(4) . . ?
C1 N1 C4 116.3(5) . . ?
C5 N4 C8 116.1(4) . . ?
C5 N4 Cd1 118.5(3) . . ?
C8 N4 Cd1 125.4(3) . . ?
N3 C7 C8 122.8(5) . . ?
N3 C7 H7A 118.6 . . ?
C8 C7 H7A 118.6 . . ?
C12 N5 C9 115.5(4) . . ?
C12 N5 Cd1 119.0(3) . . ?
C9 N5 Cd1 125.4(3) . . ?
C10 N6 C11 114.4(5) . . ?
C16 N7 C13 115.1(4) . . ?
C15 N8 C14 117.1(4) . . ?
C15 N8 Cd1 119.0(3) . 4_576 ?
C14 N8 Cd1 123.7(3) . 4_576 ?
O2 S2 C13 104.2(2) . . ?
O2 S2 C12 103.7(2) . . ?
C13 S2 C12 92.48(19) . . ?
N1 C1 C2 120.2(5) . . ?
N1 C1 H1A 119.9 . . ?
C2 C1 H1A 119.9 . . ?
N2 C2 C1 124.6(5) . . ?
N2 C2 S1 114.7(3) . . ?
C1 C2 S1 120.7(4) . . ?
N2 C3 C4 122.4(5) . . ?
N2 C3 H3A 118.8 . . ?
C4 C3 H3A 118.8 . . ?
N1 C4 C3 122.1(6) . . ?
N1 C4 H4A 119.0 . . ?
C3 C4 H4A 119.0 . . ?
N4 C5 C6 123.3(4) . . ?
N4 C5 S1 114.9(3) . . ?
C6 C5 S1 121.9(4) . . ?
N4 C8 C7 120.8(5) . . ?
N4 C8 H8A 119.6 . . ?
C7 C8 H8A 119.6 . . ?
C7 N3 C6 116.0(5) . . ?
N3 C6 C5 121.0(4) . . ?
N3 C6 H6A 119.5 . . ?
C5 C6 H6A 119.5 . . ?
N5 C9 C10 121.0(5) . . ?
N5 C9 H9A 119.5 . . ?
C10 C9 H9A 119.5 . . ?
N6 C10 C9 124.2(5) . . ?
N6 C10 H10A 117.9 . . ?
C9 C10 H10A 117.9 . . ?
N6 C11 C12 122.3(5) . . ?
N6 C11 H11A 118.9 . . ?
C12 C11 H11A 118.9 . . ?
N5 C12 C11 122.6(4) . . ?
N5 C12 S2 115.6(4) . . ?
C11 C12 S2 121.7(4) . . ?
N7 C13 C14 124.0(5) . . ?
N7 C13 S2 113.9(3) . . ?
C14 C13 S2 122.1(4) . . ?
N8 C14 C13 120.0(4) . . ?
N8 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
N8 C15 C16 121.4(5) . . ?
N8 C15 H15A 119.3 . . ?
C16 C15 H15A 119.3 . . ?
N7 C16 C15 122.5(5) . . ?
N7 C16 H16A 118.8 . . ?
C15 C16 H16A 118.8 . . ?
O4 Cl1 O3 110.0(13) . . ?
O4 Cl1 O4' 61.7(11) . . ?
O3 Cl1 O4' 163.6(9) . . ?
O4 Cl1 O3' 41.5(11) . . ?
O3 Cl1 O3' 70.4(10) . . ?
O4' Cl1 O3' 103.2(10) . . ?
O4 Cl1 O6 120.7(8) . . ?
O3 Cl1 O6 99.5(7) . . ?
O4' Cl1 O6 96.9(7) . . ?
O3' Cl1 O6 116.5(7) . . ?
O4 Cl1 O5 115.5(8) . . ?
O3 Cl1 O5 91.2(8) . . ?
O4' Cl1 O5 80.9(10) . . ?
O3' Cl1 O5 128.3(8) . . ?
O6 Cl1 O5 113.9(5) . . ?
Cl1 O3 O3' 55.5(5) . . ?
O4 O3' Cl1 66.2(11) . . ?
O4 O3' O3 117.8(16) . . ?
Cl1 O3' O3 54.1(7) . . ?
O3' O4 Cl1 72.3(11) . . ?
O3' O4 O4' 132.7(15) . . ?
Cl1 O4 O4' 60.4(9) . . ?
Cl1 O4' O4 57.8(7) . . ?
O7 Cl2 O9 130.5(6) . . ?
O7 Cl2 O10 109.8(5) . . ?
O9 Cl2 O10 108.5(5) . . ?
O7 Cl2 O8 94.4(6) . . ?
O9 Cl2 O8 103.1(4) . . ?
O10 Cl2 O8 107.2(5) . . ?
O7 Cl2 O7' 60.0(11) . . ?
O9 Cl2 O7' 79.6(11) . . ?
O10 Cl2 O7' 106.9(12) . . ?
O8 Cl2 O7' 142.7(12) . . ?
Cl2 O7 O7' 68.3(8) . . ?
O7 O7' Cl2 51.7(8) . . ?
Cd1 O1W H1WB 126.4 . . ?
Cd1 O1W H1WA 112.1 . . ?
H1WB O1W H1WA 115.6 . . ?
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 O1W 2.272(4) . ?
Cd1 O2 2.283(4) . ?
Cd1 O1 2.345(3) . ?
Cd1 N8 2.423(4) 4_575 ?
Cd1 N4 2.461(4) . ?
Cd1 N5 2.489(4) . ?
S1 O1 1.496(3) . ?
S1 C2 1.805(5) . ?
S1 C5 1.812(5) . ?
O2 S2 1.501(3) . ?
N2 C3 1.323(7) . ?
N2 C2 1.328(6) . ?
N1 C1 1.331(7) . ?
N1 C4 1.331(8) . ?
N4 C5 1.320(6) . ?
N4 C8 1.328(6) . ?
C7 N3 1.324(7) . ?
C7 C8 1.380(7) . ?
C7 H7A 0.9300 . ?
N5 C12 1.320(6) . ?
N5 C9 1.336(6) . ?
N6 C10 1.317(7) . ?
N6 C11 1.332(7) . ?
N7 C16 1.321(7) . ?
N7 C13 1.335(6) . ?
N8 C15 1.332(6) . ?
N8 C14 1.339(6) . ?
N8 Cd1 2.423(4) 4_576 ?
S2 C13 1.800(5) . ?
S2 C12 1.810(5) . ?
C1 C2 1.374(6) . ?
C1 H1A 0.9300 . ?
C3 C4 1.381(8) . ?
C3 H3A 0.9300 . ?
C4 H4A 0.9300 . ?
C5 C6 1.369(7) . ?
C8 H8A 0.9300 . ?
N3 C6 1.330(7) . ?
C6 H6A 0.9300 . ?
C9 C10 1.369(8) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.373(7) . ?
C11 H11A 0.9300 . ?
C13 C14 1.385(6) . ?
C14 H14A 0.9300 . ?
C15 C16 1.398(8) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
Cl1 O4 1.340(10) . ?
Cl1 O3 1.371(8) . ?
Cl1 O4' 1.377(13) . ?
Cl1 O3' 1.395(12) . ?
Cl1 O6 1.397(6) . ?
Cl1 O5 1.426(7) . ?
O3 O3' 1.60(2) . ?
O3' O4 0.97(2) . ?
O4 O4' 1.39(2) . ?
Cl2 O7 1.362(7) . ?
Cl2 O9 1.371(6) . ?
Cl2 O10 1.398(5) . ?
Cl2 O8 1.444(7) . ?
Cl2 O7' 1.613(17) . ?
O7 O7' 1.50(3) . ?
O1W H1WB 0.8863 . ?
O1W H1WA 0.9150 . ?
O2W O2W' 1.45(3) . ?
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
C2 S1 O1 Cd1 -56.0(2) . . . . ?
C5 S1 O1 Cd1 41.7(3) . . . . ?
O1W Cd1 O1 S1 154.3(3) . . . . ?
O2 Cd1 O1 S1 -41.4(4) . . . . ?
N8 Cd1 O1 S1 -116.6(2) 4_575 . . . ?
N4 Cd1 O1 S1 -33.6(2) . . . . ?
N5 Cd1 O1 S1 88.4(3) . . . . ?
O1W Cd1 O2 S2 -34.0(4) . . . . ?
O1 Cd1 O2 S2 167.1(2) . . . . ?
N8 Cd1 O2 S2 -120.7(3) 4_575 . . . ?
N4 Cd1 O2 S2 159.4(3) . . . . ?
N5 Cd1 O2 S2 23.2(3) . . . . ?
O1W Cd1 N4 C5 31.2(5) . . . . ?
O2 Cd1 N4 C5 -169.0(4) . . . . ?
O1 Cd1 N4 C5 15.4(3) . . . . ?
N8 Cd1 N4 C5 98.1(3) 4_575 . . . ?
N5 Cd1 N4 C5 -115.1(3) . . . . ?
O1W Cd1 N4 C8 -147.3(5) . . . . ?
O2 Cd1 N4 C8 12.5(5) . . . . ?
O1 Cd1 N4 C8 -163.1(5) . . . . ?
N8 Cd1 N4 C8 -80.4(5) 4_575 . . . ?
N5 Cd1 N4 C8 66.4(5) . . . . ?
O1W Cd1 N5 C12 132.3(3) . . . . ?
O2 Cd1 N5 C12 -8.4(3) . . . . ?
O1 Cd1 N5 C12 -162.2(3) . . . . ?
N8 Cd1 N5 C12 58.4(4) 4_575 . . . ?
N4 Cd1 N5 C12 -64.1(3) . . . . ?
O1W Cd1 N5 C9 -51.0(4) . . . . ?
O2 Cd1 N5 C9 168.4(4) . . . . ?
O1 Cd1 N5 C9 14.6(4) . . . . ?
N8 Cd1 N5 C9 -124.8(3) 4_575 . . . ?
N4 Cd1 N5 C9 112.7(4) . . . . ?
Cd1 O2 S2 C13 66.5(3) . . . . ?
Cd1 O2 S2 C12 -29.7(3) . . . . ?
C4 N1 C1 C2 2.8(9) . . . . ?
C3 N2 C2 C1 -1.6(7) . . . . ?
C3 N2 C2 S1 180.0(4) . . . . ?
N1 C1 C2 N2 -1.3(8) . . . . ?
N1 C1 C2 S1 177.1(4) . . . . ?
O1 S1 C2 N2 30.2(4) . . . . ?
C5 S1 C2 N2 -75.2(4) . . . . ?
O1 S1 C2 C1 -148.3(4) . . . . ?
C5 S1 C2 C1 106.3(4) . . . . ?
C2 N2 C3 C4 2.9(9) . . . . ?
C1 N1 C4 C3 -1.5(11) . . . . ?
N2 C3 C4 N1 -1.5(12) . . . . ?
C8 N4 C5 C6 0.5(7) . . . . ?
Cd1 N4 C5 C6 -178.1(4) . . . . ?
C8 N4 C5 S1 -179.7(4) . . . . ?
Cd1 N4 C5 S1 1.6(4) . . . . ?
O1 S1 C5 N4 -27.2(4) . . . . ?
C2 S1 C5 N4 77.5(4) . . . . ?
O1 S1 C5 C6 152.6(4) . . . . ?
C2 S1 C5 C6 -102.8(4) . . . . ?
C5 N4 C8 C7 -0.2(9) . . . . ?
Cd1 N4 C8 C7 178.4(5) . . . . ?
N3 C7 C8 N4 -0.9(12) . . . . ?
C8 C7 N3 C6 1.5(11) . . . . ?
C7 N3 C6 C5 -1.1(9) . . . . ?
N4 C5 C6 N3 0.1(8) . . . . ?
S1 C5 C6 N3 -179.6(4) . . . . ?
C12 N5 C9 C10 2.6(6) . . . . ?
Cd1 N5 C9 C10 -174.2(3) . . . . ?
C11 N6 C10 C9 0.7(8) . . . . ?
N5 C9 C10 N6 -2.7(8) . . . . ?
C10 N6 C11 C12 1.0(8) . . . . ?
C9 N5 C12 C11 -1.0(6) . . . . ?
Cd1 N5 C12 C11 176.1(4) . . . . ?
C9 N5 C12 S2 179.1(3) . . . . ?
Cd1 N5 C12 S2 -3.9(4) . . . . ?
N6 C11 C12 N5 -0.9(8) . . . . ?
N6 C11 C12 S2 179.1(4) . . . . ?
O2 S2 C12 N5 19.5(4) . . . . ?
C13 S2 C12 N5 -85.7(3) . . . . ?
O2 S2 C12 C11 -160.4(4) . . . . ?
C13 S2 C12 C11 94.3(4) . . . . ?
C16 N7 C13 C14 -0.2(7) . . . . ?
C16 N7 C13 S2 179.9(4) . . . . ?
O2 S2 C13 N7 -21.3(4) . . . . ?
C12 S2 C13 N7 83.5(4) . . . . ?
O2 S2 C13 C14 158.9(4) . . . . ?
C12 S2 C13 C14 -96.4(4) . . . . ?
C15 N8 C14 C13 0.9(6) . . . . ?
Cd1 N8 C14 C13 175.3(3) 4_576 . . . ?
N7 C13 C14 N8 -1.0(7) . . . . ?
S2 C13 C14 N8 178.9(3) . . . . ?
C14 N8 C15 C16 0.2(8) . . . . ?
Cd1 N8 C15 C16 -174.4(4) 4_576 . . . ?
C13 N7 C16 C15 1.4(8) . . . . ?
N8 C15 C16 N7 -1.5(9) . . . . ?
O4 Cl1 O3 O3' 12.8(11) . . . . ?
O4' Cl1 O3 O3' 70(4) . . . . ?
O6 Cl1 O3 O3' -114.9(8) . . . . ?
O5 Cl1 O3 O3' 130.6(8) . . . . ?
O3 Cl1 O3' O4 161.7(17) . . . . ?
O4' Cl1 O3' O4 -2.5(18) . . . . ?
O6 Cl1 O3' O4 -107.2(13) . . . . ?
O5 Cl1 O3' O4 86.4(19) . . . . ?
O4 Cl1 O3' O3 -161.7(17) . . . . ?
O4' Cl1 O3' O3 -164.2(11) . . . . ?
O6 Cl1 O3' O3 91.1(9) . . . . ?
O5 Cl1 O3' O3 -75.4(11) . . . . ?
Cl1 O3 O3' O4 -18.9(17) . . . . ?
O3 O3' O4 Cl1 16.7(15) . . . . ?
Cl1 O3' O4 O4' 3(2) . . . . ?
O3 O3' O4 O4' 20(4) . . . . ?
O3 Cl1 O4 O3' -18.4(18) . . . . ?
O4' Cl1 O4 O3' 177(2) . . . . ?
O6 Cl1 O4 O3' 96.5(17) . . . . ?
O5 Cl1 O4 O3' -119.8(15) . . . . ?
O3 Cl1 O4 O4' 164.4(13) . . . . ?
O3' Cl1 O4 O4' -177(2) . . . . ?
O6 Cl1 O4 O4' -80.7(12) . . . . ?
O5 Cl1 O4 O4' 63.0(14) . . . . ?
O3 Cl1 O4' O4 -63(4) . . . . ?
O3' Cl1 O4' O4 1.9(13) . . . . ?
O6 Cl1 O4' O4 121.2(9) . . . . ?
O5 Cl1 O4' O4 -125.5(10) . . . . ?
O3' O4 O4' Cl1 -4(3) . . . . ?
O9 Cl2 O7 O7' -39.9(16) . . . . ?
O10 Cl2 O7 O7' 98.6(14) . . . . ?
O8 Cl2 O7 O7' -151.3(14) . . . . ?
O9 Cl2 O7' O7 150.3(11) . . . . ?
O10 Cl2 O7' O7 -103.4(10) . . . . ?
O8 Cl2 O7' O7 52(2) . . . . ?
