#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/42/2204213.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2204213
loop_
_publ_author_name
'Batı, Hümeyra'
'Zülfikaroğlu, Ayşin'
'Taş, Murat'
'Çalışkan, Nezihe'
'Soylu, Serkan'
'Andac, Omer'
'Büyükgüngör, Orhan'
_publ_section_title
;Bis[N-(2,6-dimethylphenyl)aminophenylglyoximato-κ²N,N']nickel(II)
 dimethyl sulfoxide solvate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1334
_journal_page_last               m1336
_journal_paper_doi               10.1107/S1600536804020872
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Ni (C16 H16 N3 O2)2], C2 H6 O S'
_chemical_formula_moiety         'C32 H32 N6 Ni O4, C2 H6 O S'
_chemical_formula_sum            'C34 H38 N6 Ni O5 S'
_chemical_formula_weight         701.47
_chemical_name_common
;
Bis[N-(2,6-dimethylphenyl)aminophenylglyoximato-κ²N,N']nickel(II)
dimethyl sulfoxide solvate
;
_chemical_name_systematic
;
Bis[N-(2,6-dimethylphenyl)aminophenylglyoximato-κ²N,N']nickel(II)
dimethyl sulfoxide solvate
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.654(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.2381(11)
_cell_length_b                   7.8171(4)
_cell_length_c                   16.5034(14)
_cell_measurement_reflns_used    9778
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.45
_cell_volume                     1702.2(2)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       φ
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18574
_diffrn_reflns_theta_full        27.82
_diffrn_reflns_theta_max         27.82
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.396
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4027
_refine_ls_number_restraints     218
_refine_ls_restrained_S_all      0.902
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0366
_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)+(0.0424P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0844
_reflns_number_gt                2627
_reflns_number_total             4027
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ob6405.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2204213
_cod_database_fobs_code          2204213
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Ni1 0.0000 0.5000 0.0000 0.03790(11) Uani d S 1 . . Ni
O1 -0.04525(11) 0.3119(2) 0.14245(9) 0.0501(4) Uani d . 1 . . O
H11 -0.101(2) 0.371(4) 0.1212(17) 0.082(9) Uiso d . 1 . . H
O2 0.18652(10) 0.5250(2) -0.06883(9) 0.0526(4) Uani d . 1 . . O
N1 0.13373(13) 0.1741(2) 0.15883(11) 0.0445(4) Uani d . 1 . . N
H21 0.0907(17) 0.153(3) 0.1896(14) 0.051(7) Uiso d . 1 . . H
N2 0.02580(11) 0.3674(2) 0.09125(10) 0.0416(4) Uani d . 1 . . N
N3 0.13739(12) 0.4528(2) -0.01223(10) 0.0423(4) Uani d . 1 A . N
C1 0.21250(14) 0.0490(3) 0.16221(12) 0.0410(5) Uani d . 1 . . C
C2 0.22028(17) -0.0642(3) 0.09837(13) 0.0492(5) Uani d . 1 . . C
C3 0.2976(2) -0.1854(3) 0.10611(17) 0.0645(7) Uani d . 1 . . C
H3 0.3051 -0.2627 0.0642 0.077 Uiso calc R 1 . . H
C4 0.36294(19) -0.1917(4) 0.17491(19) 0.0726(8) Uani d . 1 . . C
H4 0.4153 -0.2714 0.1786 0.087 Uiso calc R 1 . . H
C5 0.35203(17) -0.0828(4) 0.23770(17) 0.0649(7) Uani d . 1 . . C
H5 0.3962 -0.0908 0.2843 0.078 Uiso calc R 1 . . H
C6 0.27654(15) 0.0397(3) 0.23359(13) 0.0494(6) Uani d . 1 . . C
C7 0.2620(2) 0.1535(4) 0.30390(15) 0.0730(8) Uani d . 1 . . C
H7A 0.3133 0.1300 0.3469 0.088 Uiso calc R 1 . . H
H7B 0.1963 0.1332 0.3228 0.088 Uiso calc R 1 . . H
H7C 0.2668 0.2707 0.2873 0.088 Uiso calc R 1 . . H
C8 0.1454(2) -0.0650(4) 0.02491(15) 0.0713(7) Uani d . 1 . . C
H8A 0.0781 -0.0512 0.0417 0.086 Uiso calc R 1 . . H
H8B 0.1498 -0.1717 -0.0034 0.086 Uiso calc R 1 . . H
H8C 0.1603 0.0274 -0.0105 0.086 Uiso calc R 1 . . H
C9 0.11353(14) 0.2918(2) 0.10093(12) 0.0387(4) Uani d . 1 A . C
C10 0.18384(14) 0.3541(3) 0.04260(12) 0.0401(4) Uani d . 1 . . C
C11A 0.2951(7) 0.329(3) 0.0481(11) 0.0446(19) Uani d PDU 0.46(2) A 1 C
C12A 0.3444(8) 0.282(2) -0.0188(9) 0.058(2) Uani d PDU 0.46(2) A 1 C
H12A 0.3073 0.2605 -0.0680 0.069 Uiso calc PR 0.46(2) A 1 H
C13A 0.4480(8) 0.2659(18) -0.0131(7) 0.066(2) Uani d PDU 0.46(2) A 1 C
H13A 0.4806 0.2291 -0.0578 0.079 Uiso calc PR 0.46(2) A 1 H
C14A 0.5034(7) 0.3039(18) 0.0581(7) 0.066(2) Uani d PDU 0.46(2) A 1 C
H14A 0.5735 0.2925 0.0617 0.080 Uiso calc PR 0.46(2) A 1 H
C15A 0.4563(9) 0.3585(18) 0.1236(7) 0.062(2) Uani d PDU 0.46(2) A 1 C
H15A 0.4946 0.3891 0.1711 0.075 Uiso calc PR 0.46(2) A 1 H
C16A 0.3511(9) 0.369(3) 0.1197(9) 0.054(2) Uani d PDU 0.46(2) A 1 C
H16A 0.3187 0.4022 0.1651 0.065 Uiso calc PR 0.46(2) A 1 H
C11B 0.2934(6) 0.313(3) 0.0439(9) 0.0448(17) Uani d PDU 0.54(2) A 2 C
C12B 0.3322(7) 0.2439(18) -0.0239(7) 0.0555(19) Uani d PDU 0.54(2) A 2 C
H12B 0.2897 0.2241 -0.0706 0.067 Uiso calc PR 0.54(2) A 2 H
C13B 0.4331(7) 0.2039(16) -0.0226(5) 0.0647(19) Uani d PDU 0.54(2) A 2 C
H13B 0.4584 0.1547 -0.0681 0.078 Uiso calc PR 0.54(2) A 2 H
C14B 0.4966(6) 0.2358(17) 0.0450(6) 0.069(2) Uani d PDU 0.54(2) A 2 C
H14B 0.5656 0.2131 0.0446 0.083 Uiso calc PR 0.54(2) A 2 H
C15B 0.4593(7) 0.3006(16) 0.1131(5) 0.0627(19) Uani d PDU 0.54(2) A 2 C
H15B 0.5024 0.3190 0.1597 0.075 Uiso calc PR 0.54(2) A 2 H
C16B 0.3567(8) 0.339(2) 0.1132(8) 0.0532(19) Uani d PDU 0.54(2) A 2 C
H16B 0.3311 0.3825 0.1599 0.064 Uiso calc PR 0.54(2) A 2 H
O3 0.0000 0.9612(3) 0.2500 0.0819(8) Uani d S 1 . . O
S1 -0.00444(9) 0.78626(17) 0.21156(8) 0.0627(3) Uani d PD 0.50 . . S
C17A 0.1012(8) 0.676(2) 0.2559(10) 0.113(6) Uani d PDU 0.50 . 1 C
H17A 0.1066 0.7007 0.3130 0.136 Uiso d PR 0.50 . 1 H
H17B 0.1622 0.7106 0.2328 0.136 Uiso d PR 0.50 . 1 H
H17C 0.0914 0.5550 0.2479 0.136 Uiso d PR 0.50 . 1 H
C17B 0.0978(6) 0.6712(14) 0.2422(9) 0.067(3) Uani d PDU 0.50 . 2 C
H17D 0.1631 0.7219 0.2556 0.080 Uiso d PR 0.50 . 2 H
H17E 0.0817 0.6768 0.1845 0.080 Uiso d PR 0.50 . 2 H
H17F 0.0991 0.5538 0.2594 0.080 Uiso d PR 0.50 . 2 H
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'
Ni Ni 0.3393 1.1124 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Ni1 N2 3_565 . 180.00(10) ?
N2 Ni1 N3 3_565 3_565 81.97(7) ?
N2 Ni1 N3 . 3_565 98.03(7) yes
N2 Ni1 N3 3_565 . 98.03(7) ?
N2 Ni1 N3 . . 81.97(7) yes
N3 Ni1 N3 3_565 . 180.00(10) ?
N2 O1 H11 . . 100.0(17) ?
C9 N1 C1 . . 127.03(17) ?
C9 N1 H21 . . 118.4(16) ?
C1 N1 H21 . . 112.8(16) ?
C9 N2 O1 . . 115.22(16) ?
C9 N2 Ni1 . . 117.49(13) ?
O1 N2 Ni1 . . 125.95(12) ?
C10 N3 O2 . . 121.11(16) ?
C10 N3 Ni1 . . 116.54(13) ?
O2 N3 Ni1 . . 122.15(12) ?
C2 C1 C6 . . 122.03(19) ?
C2 C1 N1 . . 120.46(19) ?
C6 C1 N1 . . 117.41(18) ?
C1 C2 C3 . . 117.6(2) ?
C1 C2 C8 . . 122.1(2) ?
C3 C2 C8 . . 120.2(2) ?
C4 C3 C2 . . 120.7(2) ?
C4 C3 H3 . . 119.7 ?
C2 C3 H3 . . 119.7 ?
C5 C4 C3 . . 120.7(2) ?
C5 C4 H4 . . 119.7 ?
C3 C4 H4 . . 119.7 ?
C4 C5 C6 . . 121.2(2) ?
C4 C5 H5 . . 119.4 ?
C6 C5 H5 . . 119.4 ?
C5 C6 C1 . . 117.7(2) ?
C5 C6 C7 . . 121.0(2) ?
C1 C6 C7 . . 121.24(19) ?
C6 C7 H7A . . 109.5 ?
C6 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C6 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C2 C8 H8A . . 109.5 ?
C2 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C2 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
N2 C9 N1 . . 121.66(17) ?
N2 C9 C10 . . 111.96(17) ?
N1 C9 C10 . . 126.37(17) ?
N3 C10 C9 . . 111.16(16) ?
N3 C10 C11A . . 122.1(10) ?
C9 C10 C11A . . 126.4(9) ?
N3 C10 C11B . . 122.8(8) ?
C9 C10 C11B . . 126.0(8) ?
C12A C11A C16A . . 119.4(4) ?
C12A C11A C10 . . 121.4(9) ?
C16A C11A C10 . . 119.0(9) ?
C13A C12A C11A . . 120.4(4) ?
C13A C12A H12A . . 119.8 ?
C11A C12A H12A . . 119.8 ?
C14A C13A C12A . . 120.2(4) ?
C14A C13A H13A . . 119.9 ?
C12A C13A H13A . . 119.9 ?
C15A C14A C13A . . 120.2(4) ?
C15A C14A H14A . . 119.9 ?
C13A C14A H14A . . 119.9 ?
C14A C15A C16A . . 120.2(4) ?
C14A C15A H15A . . 119.9 ?
C16A C15A H15A . . 119.9 ?
C11A C16A C15A . . 119.5(4) ?
C11A C16A H16A . . 120.2 ?
C15A C16A H16A . . 120.2 ?
C16B C11B C12B . . 119.3(3) ?
C16B C11B C10 . . 120.6(8) ?
C12B C11B C10 . . 120.0(8) ?
C13B C12B C11B . . 120.3(4) ?
C13B C12B H12B . . 119.9 ?
C11B C12B H12B . . 119.9 ?
C14B C13B C12B . . 120.4(4) ?
C14B C13B H13B . . 119.8 ?
C12B C13B H13B . . 119.8 ?
C15B C14B C13B . . 120.1(4) ?
C15B C14B H14B . . 119.9 ?
C13B C14B H14B . . 119.9 ?
C14B C15B C16B . . 120.1(4) ?
C14B C15B H15B . . 120.0 ?
C16B C15B H15B . . 120.0 ?
C11B C16B C15B . . 119.8(4) ?
C11B C16B H16B . . 120.1 ?
C15B C16B H16B . . 120.1 ?
O3 S1 C17B . . 111.0(5) ?
O3 S1 C17A . 2 109.8(6) ?
C17B S1 C17A . 2 104.4(5) ?
O3 S1 C17A . . 105.6(6) ?
C17A S1 C17A 2 . 102.5(11) ?
O3 S1 C17B . 2 106.7(4) ?
C17A S1 C17B . 2 97.6(6) ?
S1 C17A H17A . . 107.7 ?
S1 C17A H17B . . 111.3 ?
H17A C17A H17B . . 109.5 ?
S1 C17A H17C . . 109.5 ?
H17A C17A H17C . . 109.5 ?
H17B C17A H17C . . 109.5 ?
S1 C17B H17D 2 . 110.0 ?
S1 C17B H17E 2 . 107.4 ?
H17D C17B H17E . . 109.5 ?
S1 C17B H17F 2 . 111.0 ?
H17D C17B H17F . . 109.5 ?
H17E C17B H17F . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 N2 3_565 1.8370(16) ?
Ni1 N2 . 1.8370(16) yes
Ni1 N3 3_565 1.8827(15) ?
Ni1 N3 . 1.8827(15) yes
O1 N2 . 1.384(2) yes
O1 H11 . 0.92(3) ?
O2 N3 . 1.309(2) yes
N1 C9 . 1.338(3) yes
N1 C1 . 1.427(2) yes
N1 H21 . 0.81(2) ?
N2 C9 . 1.302(2) yes
N3 C10 . 1.305(2) yes
C1 C2 . 1.386(3) ?
C1 C6 . 1.396(3) ?
C2 C3 . 1.393(3) ?
C2 C8 . 1.503(3) ?
C3 C4 . 1.371(4) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.358(4) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.382(3) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.487(3) ?
C7 H7A . 0.9600 ?
C7 H7B . 0.9600 ?
C7 H7C . 0.9600 ?
C8 H8A . 0.9600 ?
C8 H8B . 0.9600 ?
C8 H8C . 0.9600 ?
C9 C10 . 1.475(3) ?
C10 C11A . 1.481(9) ?
C10 C11B . 1.483(8) ?
C11A C12A . 1.377(6) ?
C11A C16A . 1.379(6) ?
C12A C13A . 1.373(6) ?
C12A H12A . 0.9300 ?
C13A C14A . 1.366(7) ?
C13A H13A . 0.9300 ?
C14A C15A . 1.360(7) ?
C14A H14A . 0.9300 ?
C15A C16A . 1.392(6) ?
C15A H15A . 0.9300 ?
C16A H16A . 0.9300 ?
C11B C16B . 1.377(5) ?
C11B C12B . 1.380(5) ?
C12B C13B . 1.371(5) ?
C12B H12B . 0.9300 ?
C13B C14B . 1.365(6) ?
C13B H13B . 0.9300 ?
C14B C15B . 1.362(6) ?
C14B H14B . 0.9300 ?
C15B C16B . 1.391(5) ?
C15B H15B . 0.9300 ?
C16B H16B . 0.9300 ?
O3 S1 2 1.507(2) ?
O3 S1 . 1.507(2) ?
S1 C17B . 1.670(7) ?
S1 C17A 2 1.670(7) ?
S1 C17A . 1.753(7) ?
S1 C17B 2 1.753(6) ?
C17A H17A . 0.9600 ?
C17A H17B . 0.9600 ?
C17A H17C . 0.9600 ?
C17B H17D . 0.9600 ?
C17B H17E . 0.9600 ?
C17B H17F . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H11 O2 3_565 0.92(3) 1.59(3) 2.496(2) 169(3)
N1 H21 O3 1_545 0.81(2) 2.21(2) 2.933(2) 149(2)
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N3 Ni1 N2 C9 3_565 . 172.90(15) ?
N3 Ni1 N2 C9 . . -7.10(15) ?
N3 Ni1 N2 O1 3_565 . 6.77(17) ?
N3 Ni1 N2 O1 . . -173.23(17) ?
N2 Ni1 N3 C10 3_565 . -178.51(15) ?
N2 Ni1 N3 C10 . . 1.49(15) ?
N2 Ni1 N3 O2 3_565 . 6.65(17) ?
N2 Ni1 N3 O2 . . -173.35(17) ?
C9 N1 C1 C2 . . -55.9(3) ?
C9 N1 C1 C6 . . 127.8(2) ?
C6 C1 C2 C3 . . -2.6(3) ?
N1 C1 C2 C3 . . -178.8(2) ?
C6 C1 C2 C8 . . 174.1(2) ?
N1 C1 C2 C8 . . -2.1(3) ?
C1 C2 C3 C4 . . 0.4(3) ?
C8 C2 C3 C4 . . -176.4(2) ?
C2 C3 C4 C5 . . 1.6(4) ?
C3 C4 C5 C6 . . -1.4(4) ?
C4 C5 C6 C1 . . -0.7(4) ?
C4 C5 C6 C7 . . 177.2(2) ?
C2 C1 C6 C5 . . 2.8(3) ?
N1 C1 C6 C5 . . 179.1(2) ?
C2 C1 C6 C7 . . -175.2(2) ?
N1 C1 C6 C7 . . 1.1(3) ?
O1 N2 C9 N1 . . -2.7(3) ?
Ni1 N2 C9 N1 . . -170.31(15) ?
O1 N2 C9 C10 . . 178.21(16) yes
Ni1 N2 C9 C10 . . 10.6(2) ?
C1 N1 C9 N2 . . 160.8(2) ?
C1 N1 C9 C10 . . -20.2(3) ?
O2 N3 C10 C9 . . 178.40(17) ?
Ni1 N3 C10 C9 . . 3.5(2) ?
O2 N3 C10 C11A . . 4.9(9) ?
Ni1 N3 C10 C11A . . -170.0(9) ?
O2 N3 C10 C11B . . -1.5(8) ?
Ni1 N3 C10 C11B . . -176.4(8) ?
N2 C9 C10 N3 . . -8.9(2) ?
N1 C9 C10 N3 . . 172.11(19) ?
N2 C9 C10 C11A . . 164.3(10) ?
N1 C9 C10 C11A . . -14.7(10) ?
N2 C9 C10 C11B . . 171.0(8) ?
N1 C9 C10 C11B . . -8.0(9) ?
N3 C10 C11A C12A . . -51.8(18) ?
C9 C10 C11A C12A . . 135.6(11) ?
C11B C10 C11A C12A . . 47(16) ?
N3 C10 C11A C16A . . 122.1(13) ?
C9 C10 C11A C16A . . -50(2) ?
C11B C10 C11A C16A . . -139(19) ?
C16A C11A C12A C13A . . 3.4(15) ?
C10 C11A C12A C13A . . 177.3(18) ?
C11A C12A C13A C14A . . -2.8(11) ?
C12A C13A C14A C15A . . -0.3(13) ?
C13A C14A C15A C16A . . 2.9(14) ?
C12A C11A C16A C15A . . -0.9(19) ?
C10 C11A C16A C15A . . -174.9(18) ?
C14A C15A C16A C11A . . -2.2(18) ?
N3 C10 C11B C16B . . 126.9(12) ?
C9 C10 C11B C16B . . -53.0(17) ?
C11A C10 C11B C16B . . 43(17) ?
N3 C10 C11B C12B . . -55.2(15) ?
C9 C10 C11B C12B . . 124.9(9) ?
C11A C10 C11B C12B . . -140(19) ?
C16B C11B C12B C13B . . -1.2(13) ?
C10 C11B C12B C13B . . -179.1(15) ?
C11B C12B C13B C14B . . -1.4(10) ?
C12B C13B C14B C15B . . 3.0(11) ?
C13B C14B C15B C16B . . -1.9(12) ?
C12B C11B C16B C15B . . 2.2(17) ?
C10 C11B C16B C15B . . -179.9(15) ?
C14B C15B C16B C11B . . -0.7(15) ?
S1 O3 S1 C17B 2 . -57.0(5) ?
S1 O3 S1 C17A 2 2 57.9(6) ?
S1 O3 S1 C17A 2 . -52.0(5) ?
S1 O3 S1 C17B 2 2 51.1(5) ?
O3 S1 C17A S1 . 2 52.2(4) ?
C17B S1 C17A S1 . 2 -168(8) ?
C17A S1 C17A S1 2 2 -62.8(8) ?
C17B S1 C17A S1 2 2 -57.6(5) ?
O3 S1 C17B S1 . 2 53.2(3) ?
C17A S1 C17B S1 2 2 -65.0(6) ?
C17A S1 C17B S1 . 2 11(8) ?
C17B S1 C17B S1 2 2 -59.2(5) ?
