#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/23/4082389.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_4082389
loop_
_publ_author_name
'Komiyama, Yoko'
'Kuwabara, Junpei'
'Kanbara, Takaki'
_publ_section_title
;
 Deprotonation-Induced Structural Changes in SNS-Pincer Ruthenium
 Complexes with Secondary Thioamide Groups
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              885
_journal_paper_doi               10.1021/om400969p
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C23 H16 Cl7 N3 O2 Ru S2 '
_chemical_formula_sum            'C23 H16 Cl7 N3 O2 Ru S2'
_chemical_formula_weight         779.76
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 103.7360(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   14.9769(14)
_cell_length_b                   19.9681(19)
_cell_length_c                   10.2599(10)
_cell_measurement_reflns_used    5134
_cell_measurement_temperature    90
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.41
_cell_volume                     2980.6(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR2002
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16402
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.321
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6575
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS V2008/1 (Bruker AXS)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       nONE
_exptl_crystal_F_000             1544.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.96
_refine_diff_density_min         -1.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     408
_refine_ls_number_reflns         6544
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0375P)²+6.2442P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0951
_reflns_number_gt                5078
_reflns_number_total             6544
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            om400969p_si_001.cif
_cod_data_source_block           '_kmy221ba'
_cod_original_formula_sum        'C23 H16 Cl7 N3 O2 Ru S2 '
_cod_database_code               4082389
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+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
Ru(1) Ru 0.291320(19) 0.578624(14) 0.47001(3) 0.01390(7) Uani 1.00 1 d
Cl(1) Cl 0.17083(6) 0.61950(4) 0.57638(8) 0.01751(17) Uani 1.00 1 d
Cl(2) Cl 0.03251(7) 0.42328(5) 0.62013(9) 0.0292(2) Uani 1.00 1 d
Cl(3) Cl 0.22742(7) 0.39584(5) 0.71899(10) 0.0328(2) Uani 1.00 1 d
Cl(4) Cl 0.12973(7) 0.47294(5) 0.87767(9) 0.0317(2) Uani 1.00 1 d
Cl(5) Cl 0.68582(12) 0.75555(8) 0.5537(2) 0.1034(7) Uani 1.00 1 d
Cl(6) Cl 0.58527(10) 0.64375(9) 0.42170(19) 0.0785(5) Uani 1.00 1 d
Cl(7) Cl 0.59878(14) 0.66171(14) 0.6977(2) 0.1098(8) Uani 1.00 1 d
S(1) S 0.35093(6) 0.68921(4) 0.48731(9) 0.01904(18) Uani 1.00 1 d
S(2) S 0.20767(6) 0.47826(4) 0.41090(8) 0.01677(17) Uani 1.00 1 d
O(1) O 0.3957(2) 0.52679(15) 0.7402(2) 0.0310(6) Uani 1.00 1 d
O(2) O 0.4372(2) 0.51817(16) 0.3521(2) 0.0333(6) Uani 1.00 1 d
N(1) N 0.21126(19) 0.61419(14) 0.2872(2) 0.0130(5) Uani 1.00 1 d
N(2) N 0.2871(2) 0.78606(15) 0.3163(3) 0.0191(6) Uani 1.00 1 d
N(3) N 0.1005(2) 0.46146(14) 0.1614(2) 0.0174(6) Uani 1.00 1 d
C(1) C 0.3576(2) 0.54700(19) 0.6393(3) 0.0198(7) Uani 1.00 1 d
C(2) C 0.3824(2) 0.54277(19) 0.3936(3) 0.0200(7) Uani 1.00 1 d
C(3) C 0.2835(2) 0.72181(17) 0.3456(3) 0.0156(6) Uani 1.00 1 d
C(4) C 0.1477(2) 0.50129(18) 0.2491(3) 0.0157(7) Uani 1.00 1 d
C(5) C 0.2173(2) 0.67902(17) 0.2507(3) 0.0141(6) Uani 1.00 1 d
C(6) C 0.1624(2) 0.70328(19) 0.1316(3) 0.0178(7) Uani 1.00 1 d
C(7) C 0.0986(2) 0.66138(19) 0.0516(3) 0.0202(7) Uani 1.00 1 d
C(8) C 0.0919(2) 0.59609(18) 0.0896(3) 0.0174(7) Uani 1.00 1 d
C(9) C 0.1509(2) 0.57266(17) 0.2073(3) 0.0160(6) Uani 1.00 1 d
C(10) C 0.3437(2) 0.83496(19) 0.4007(3) 0.0219(8) Uani 1.00 1 d
C(11) C 0.2996(3) 0.8891(2) 0.4418(3) 0.0259(8) Uani 1.00 1 d
C(12) C 0.3522(3) 0.9370(2) 0.5237(4) 0.0327(10) Uani 1.00 1 d
C(13) C 0.4466(3) 0.9306(2) 0.5602(4) 0.0407(12) Uani 1.00 1 d
C(14) C 0.4895(3) 0.8773(2) 0.5166(5) 0.0405(11) Uani 1.00 1 d
C(15) C 0.4381(2) 0.8282(2) 0.4360(4) 0.0305(9) Uani 1.00 1 d
C(16) C 0.0920(2) 0.39350(18) 0.1958(3) 0.0180(7) Uani 1.00 1 d
C(17) C 0.1316(2) 0.3434(2) 0.1330(3) 0.0229(8) Uani 1.00 1 d
C(18) C 0.1198(2) 0.2768(2) 0.1623(4) 0.0280(9) Uani 1.00 1 d
C(19) C 0.0673(2) 0.2592(2) 0.2520(4) 0.0274(8) Uani 1.00 1 d
C(20) C 0.0289(2) 0.3088(2) 0.3139(4) 0.0258(8) Uani 1.00 1 d
C(21) C 0.0392(2) 0.3758(2) 0.2854(3) 0.0224(8) Uani 1.00 1 d
C(22) C 0.1383(2) 0.4545(2) 0.7132(3) 0.0231(8) Uani 1.00 1 d
C(23) C 0.6558(3) 0.6733(2) 0.5696(5) 0.0453(12) Uani 1.00 1 d
H(1) H 0.253(3) 0.800(2) 0.254(5) 0.064(18) Uiso 1.00 1 c
H(2) H 0.170(2) 0.744(2) 0.104(3) 0.013(9) Uiso 1.00 1 c
H(3) H 0.062(2) 0.6777(19) -0.026(3) 0.017(9) Uiso 1.00 1 c
H(4) H 0.052(2) 0.567(2) 0.044(3) 0.021(10) Uiso 1.00 1 c
H(5) H 0.231(2) 0.889(2) 0.409(3) 0.024(10) Uiso 1.00 1 c
H(6) H 0.322(3) 0.971(2) 0.546(4) 0.035(13) Uiso 1.00 1 c
H(7) H 0.482(4) 0.964(3) 0.618(5) 0.076(18) Uiso 1.00 1 c
H(8) H 0.545(3) 0.877(2) 0.535(4) 0.028(12) Uiso 1.00 1 c
H(9) H 0.464(2) 0.791(2) 0.402(3) 0.017(9) Uiso 1.00 1 c
H(10) H 0.163(2) 0.354(2) 0.073(4) 0.028(11) Uiso 1.00 1 c
H(11) H 0.143(2) 0.245(2) 0.122(4) 0.032(12) Uiso 1.00 1 c
H(12) H 0.062(2) 0.218(2) 0.272(3) 0.021(10) Uiso 1.00 1 c
H(13) H -0.005(2) 0.299(2) 0.367(4) 0.027(11) Uiso 1.00 1 c
H(14) H 0.017(2) 0.408(2) 0.326(3) 0.021(10) Uiso 1.00 1 c
H(15) H 0.710(2) 0.649(2) 0.594(4) 0.024(10) Uiso 1.00 1 c
H(16) H 0.152(2) 0.498(2) 0.671(3) 0.017(9) Uiso 1.00 1 c
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.259 0.836
;
International Tables for Crystallography
(1992, 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_publ_flag
Cl(1) Ru(1) S(1) 87.74(3) yes
Cl(1) Ru(1) S(2) 89.72(3) yes
Cl(1) Ru(1) N(1) 87.75(8) yes
Cl(1) Ru(1) C(1) 89.07(12) yes
Cl(1) Ru(1) C(2) 176.72(11) yes
S(1) Ru(1) S(2) 167.13(2) yes
S(1) Ru(1) N(1) 82.92(7) yes
S(1) Ru(1) C(1) 97.80(11) yes
S(1) Ru(1) C(2) 95.08(11) yes
S(2) Ru(1) N(1) 84.37(7) yes
S(2) Ru(1) C(1) 94.77(11) yes
S(2) Ru(1) C(2) 87.88(11) yes
N(1) Ru(1) C(1) 176.71(14) yes
N(1) Ru(1) C(2) 94.23(13) yes
C(1) Ru(1) C(2) 88.90(15) yes
Ru(1) S(1) C(3) 99.01(11) yes
Ru(1) S(2) C(4) 98.15(12) yes
Ru(1) N(1) C(5) 120.58(19) yes
Ru(1) N(1) C(9) 119.6(2) yes
C(5) N(1) C(9) 119.8(2) yes
C(3) N(2) C(10) 124.9(2) yes
C(4) N(3) C(16) 119.2(2) yes
Ru(1) C(1) O(1) 178.2(3) yes
Ru(1) C(2) O(2) 176.1(3) yes
S(1) C(3) N(2) 121.4(2) yes
S(1) C(3) C(5) 120.8(2) yes
N(2) C(3) C(5) 117.8(2) yes
S(2) C(4) N(3) 125.2(2) yes
S(2) C(4) C(9) 118.6(2) yes
N(3) C(4) C(9) 116.2(2) yes
N(1) C(5) C(3) 116.5(2) yes
N(1) C(5) C(6) 120.8(2) yes
C(3) C(5) C(6) 122.7(3) yes
C(5) C(6) C(7) 119.5(3) yes
C(6) C(7) C(8) 119.5(3) yes
C(7) C(8) C(9) 119.4(3) yes
N(1) C(9) C(4) 118.3(2) yes
N(1) C(9) C(8) 120.9(3) yes
C(4) C(9) C(8) 120.8(2) yes
N(2) C(10) C(11) 117.3(3) yes
N(2) C(10) C(15) 120.8(3) yes
C(11) C(10) C(15) 122.0(3) yes
C(10) C(11) C(12) 118.7(4) yes
C(11) C(12) C(13) 119.9(4) yes
C(12) C(13) C(14) 120.7(4) yes
C(13) C(14) C(15) 120.3(4) yes
C(10) C(15) C(14) 118.4(4) yes
N(3) C(16) C(17) 120.0(3) yes
N(3) C(16) C(21) 120.4(3) yes
C(17) C(16) C(21) 119.5(3) yes
C(16) C(17) C(18) 119.9(4) yes
C(17) C(18) C(19) 120.6(4) yes
C(18) C(19) C(20) 119.2(3) yes
C(19) C(20) C(21) 121.2(4) yes
C(16) C(21) C(20) 119.6(3) yes
Cl(2) C(22) Cl(3) 111.0(2) yes
Cl(2) C(22) Cl(4) 109.5(2) yes
Cl(3) C(22) Cl(4) 109.39(19) yes
Cl(5) C(23) Cl(6) 111.1(3) yes
Cl(5) C(23) Cl(7) 112.5(3) yes
Cl(6) C(23) Cl(7) 108.0(2) yes
C(3) N(2) H(1) 119(4) no
C(10) N(2) H(1) 116(4) no
C(5) C(6) H(2) 121(2) no
C(7) C(6) H(2) 120(2) no
C(6) C(7) H(3) 119(2) no
C(8) C(7) H(3) 121(2) no
C(7) C(8) H(4) 125(2) no
C(9) C(8) H(4) 116(2) no
C(10) C(11) H(5) 115(2) no
C(12) C(11) H(5) 126(2) no
C(11) C(12) H(6) 116(2) no
C(13) C(12) H(6) 124(2) no
C(12) C(13) H(7) 119(3) no
C(14) C(13) H(7) 120(3) no
C(13) C(14) H(8) 118(3) no
C(15) C(14) H(8) 122(3) no
C(10) C(15) H(9) 118(2) no
C(14) C(15) H(9) 123(2) no
C(16) C(17) H(10) 120(2) no
C(18) C(17) H(10) 120(2) no
C(17) C(18) H(11) 120(3) no
C(19) C(18) H(11) 119(3) no
C(18) C(19) H(12) 120(2) no
C(20) C(19) H(12) 120(2) no
C(19) C(20) H(13) 121(3) no
C(21) C(20) H(13) 118(3) no
C(16) C(21) H(14) 118(2) no
C(20) C(21) H(14) 122(2) no
Cl(2) C(22) H(16) 108.4(18) no
Cl(3) C(22) H(16) 111(2) no
Cl(4) C(22) H(16) 108(2) no
Cl(5) C(23) H(15) 107(2) no
Cl(6) C(23) H(15) 112(2) no
Cl(7) C(23) H(15) 106(2) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ru(1) Cl(1) 2.4595(9) yes
Ru(1) S(1) 2.3726(8) yes
Ru(1) S(2) 2.3649(8) yes
Ru(1) N(1) 2.096(2) yes
Ru(1) C(1) 1.893(3) yes
Ru(1) C(2) 1.870(4) yes
Cl(2) C(22) 1.758(3) yes
Cl(3) C(22) 1.767(4) yes
Cl(4) C(22) 1.761(4) yes
Cl(5) C(23) 1.722(5) yes
Cl(6) C(23) 1.733(5) yes
Cl(7) C(23) 1.744(6) yes
S(1) C(3) 1.691(3) yes
S(2) C(4) 1.751(3) yes
O(1) C(1) 1.131(4) yes
O(2) C(2) 1.124(5) yes
N(1) C(5) 1.356(4) yes
N(1) C(9) 1.351(4) yes
N(2) C(3) 1.322(4) yes
N(2) C(10) 1.439(4) yes
N(3) C(4) 1.280(4) yes
N(3) C(16) 1.415(4) yes
C(3) C(5) 1.484(4) yes
C(4) C(9) 1.492(4) yes
C(5) C(6) 1.388(4) yes
C(6) C(7) 1.384(4) yes
C(7) C(8) 1.371(5) yes
C(8) C(9) 1.396(4) yes
C(10) C(11) 1.383(5) yes
C(10) C(15) 1.380(5) yes
C(11) C(12) 1.389(5) yes
C(12) C(13) 1.380(7) yes
C(13) C(14) 1.373(7) yes
C(14) C(15) 1.390(6) yes
C(16) C(17) 1.396(5) yes
C(16) C(21) 1.393(5) yes
C(17) C(18) 1.383(5) yes
C(18) C(19) 1.391(6) yes
C(19) C(20) 1.375(6) yes
C(20) C(21) 1.385(5) yes
N(2) H(1) 0.77(5) no
C(6) H(2) 0.88(4) no
C(7) H(3) 0.91(3) no
C(8) H(4) 0.89(3) no
C(11) H(5) 1.00(4) no
C(12) H(6) 0.87(4) no
C(13) H(7) 0.97(6) no
C(14) H(8) 0.81(4) no
C(15) H(9) 0.94(4) no
C(17) H(10) 0.88(4) no
C(18) H(11) 0.87(4) no
C(19) H(12) 0.85(4) no
C(20) H(13) 0.84(4) no
C(21) H(14) 0.88(4) no
C(22) H(16) 1.00(4) no
C(23) H(15) 0.92(4) no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
Ru(1) O(1) 3.023(2) .
Ru(1) O(2) 2.992(3) .
Ru(1) C(3) 3.122(3) .
Ru(1) C(4) 3.136(3) .
Ru(1) C(5) 3.021(3) .
Ru(1) C(9) 3.002(3) .
Cl(1) Cl(2) 3.3396(12) 3_566
Cl(1) S(1) 3.3495(13) .
Cl(1) S(2) 3.4038(11) .
Cl(1) N(1) 3.168(3) .
Cl(1) N(2) 3.258(3) 4_565
Cl(1) C(1) 3.079(3) .
Cl(1) C(6) 3.591(3) 4_565
Cl(2) Cl(1) 3.3396(12) 3_566
Cl(2) Cl(3) 2.9059(14) .
Cl(2) Cl(4) 2.8737(12) .
Cl(2) C(21) 3.587(4) .
Cl(3) Cl(2) 2.9059(14) .
Cl(3) Cl(4) 2.8797(15) .
Cl(3) Cl(6) 3.536(2) 3_666
Cl(3) S(2) 3.5134(13) .
Cl(4) Cl(2) 2.8737(12) .
Cl(4) Cl(3) 2.8797(15) .
Cl(4) N(3) 3.054(3) 1_556
Cl(4) C(8) 3.418(3) 1_556
Cl(5) Cl(6) 2.849(2) .
Cl(5) Cl(7) 2.883(3) .
Cl(6) Cl(3) 3.536(2) 3_666
Cl(6) Cl(5) 2.849(2) .
Cl(6) Cl(7) 2.814(2) .
Cl(6) O(2) 3.311(3) .
Cl(7) Cl(5) 2.883(3) .
Cl(7) Cl(6) 2.814(2) .
S(1) Cl(1) 3.3495(13) .
S(1) N(1) 2.966(2) .
S(1) N(2) 2.633(3) .
S(1) C(1) 3.230(3) .
S(1) C(2) 3.148(3) .
S(1) C(5) 2.763(3) .
S(1) C(10) 3.038(3) .
S(1) C(15) 3.164(4) .
S(2) Cl(1) 3.4038(11) .
S(2) Cl(3) 3.5134(13) .
S(2) N(1) 3.002(2) .
S(2) N(3) 2.700(2) .
S(2) C(1) 3.150(3) .
S(2) C(2) 2.960(3) .
S(2) C(9) 2.793(3) .
S(2) C(16) 2.987(3) .
S(2) C(21) 3.267(3) .
S(2) C(22) 3.529(4) .
O(1) Ru(1) 3.023(2) .
O(1) O(2) 3.014(4) 3_666
O(1) C(2) 3.528(4) .
O(1) C(10) 3.398(4) 4_565
O(1) C(11) 3.254(5) 4_565
O(1) C(12) 3.211(5) 4_565
O(1) C(13) 3.341(5) 2_646
O(1) C(13) 3.301(5) 4_565
O(1) C(14) 3.434(5) 4_565
O(1) C(15) 3.495(5) 4_565
O(2) Ru(1) 2.992(3) .
O(2) Cl(6) 3.311(3) .
O(2) O(1) 3.014(4) 3_666
O(2) O(2) 3.250(3) 3_666
O(2) C(1) 3.479(5) .
O(2) C(1) 3.318(4) 3_666
O(2) C(2) 3.498(4) 3_666
O(2) C(12) 3.426(4) 4_564
O(2) C(13) 3.199(5) 4_564
N(1) Cl(1) 3.168(3) .
N(1) S(1) 2.966(2) .
N(1) S(2) 3.002(2) .
N(1) N(3) 3.564(3) .
N(1) C(2) 2.910(4) .
N(1) C(3) 2.417(4) .
N(1) C(4) 2.442(4) .
N(1) C(6) 2.386(4) .
N(1) C(7) 2.764(4) .
N(1) C(8) 2.390(3) .
N(2) Cl(1) 3.258(3) 4_564
N(2) S(1) 2.633(3) .
N(2) C(5) 2.404(4) .
N(2) C(6) 2.852(4) .
N(2) C(11) 2.410(4) .
N(2) C(15) 2.451(5) .
N(3) Cl(4) 3.054(3) 1_554
N(3) S(2) 2.700(2) .
N(3) N(1) 3.564(3) .
N(3) C(8) 2.782(4) .
N(3) C(8) 3.569(4) 3_565
N(3) C(9) 2.356(4) .
N(3) C(17) 2.434(4) .
N(3) C(21) 2.438(5) .
C(1) Cl(1) 3.079(3) .
C(1) S(1) 3.230(3) .
C(1) S(2) 3.150(3) .
C(1) O(2) 3.479(5) .
C(1) O(2) 3.318(4) 3_666
C(1) C(2) 2.635(5) .
C(2) S(1) 3.148(3) .
C(2) S(2) 2.960(3) .
C(2) O(1) 3.528(4) .
C(2) O(2) 3.498(4) 3_666
C(2) N(1) 2.910(4) .
C(2) C(1) 2.635(5) .
C(2) C(4) 3.573(4) .
C(2) C(9) 3.590(4) .
C(3) Ru(1) 3.122(3) .
C(3) N(1) 2.417(4) .
C(3) C(6) 2.521(4) .
C(3) C(10) 2.448(5) .
C(3) C(11) 3.474(5) .
C(3) C(15) 3.117(5) .
C(4) Ru(1) 3.136(3) .
C(4) N(1) 2.442(4) .
C(4) C(2) 3.573(4) .
C(4) C(8) 2.512(4) .
C(4) C(16) 2.326(4) .
C(4) C(17) 3.359(5) .
C(4) C(21) 3.058(5) .
C(5) Ru(1) 3.021(3) .
C(5) S(1) 2.763(3) .
C(5) N(2) 2.404(4) .
C(5) C(7) 2.394(4) .
C(5) C(8) 2.743(4) .
C(5) C(9) 2.343(4) .
C(6) Cl(1) 3.591(3) 4_564
C(6) N(1) 2.386(4) .
C(6) N(2) 2.852(4) .
C(6) C(3) 2.521(4) .
C(6) C(8) 2.380(5) .
C(6) C(9) 2.738(5) .
C(7) N(1) 2.764(4) .
C(7) C(5) 2.394(4) .
C(7) C(9) 2.389(4) .
C(7) C(11) 3.600(6) 4_564
C(7) C(16) 3.515(4) 3_565
C(7) C(17) 3.518(5) 3_565
C(8) Cl(4) 3.418(3) 1_554
C(8) N(1) 2.390(3) .
C(8) N(3) 2.782(4) .
C(8) N(3) 3.569(4) 3_565
C(8) C(4) 2.512(4) .
C(8) C(5) 2.743(4) .
C(8) C(6) 2.380(5) .
C(8) C(16) 3.518(4) 3_565
C(9) Ru(1) 3.002(3) .
C(9) S(2) 2.793(3) .
C(9) N(3) 2.356(4) .
C(9) C(2) 3.590(4) .
C(9) C(5) 2.343(4) .
C(9) C(6) 2.738(5) .
C(9) C(7) 2.389(4) .
C(10) S(1) 3.038(3) .
C(10) O(1) 3.398(4) 4_564
C(10) C(3) 2.448(5) .
C(10) C(12) 2.384(5) .
C(10) C(13) 2.740(5) .
C(10) C(14) 2.380(5) .
C(11) O(1) 3.254(5) 4_564
C(11) N(2) 2.410(4) .
C(11) C(3) 3.474(5) .
C(11) C(7) 3.600(6) 4_565
C(11) C(13) 2.397(6) .
C(11) C(14) 2.774(6) .
C(11) C(15) 2.416(6) .
C(12) O(1) 3.211(5) 4_564
C(12) O(2) 3.426(4) 4_565
C(12) C(10) 2.384(5) .
C(12) C(14) 2.393(7) .
C(12) C(15) 2.781(6) .
C(13) O(1) 3.341(5) 2_656
C(13) O(1) 3.301(5) 4_564
C(13) O(2) 3.199(5) 4_565
C(13) C(10) 2.740(5) .
C(13) C(11) 2.397(6) .
C(13) C(13) 3.563(7) 3_676
C(13) C(15) 2.397(6) .
C(14) O(1) 3.434(5) 4_564
C(14) C(10) 2.380(5) .
C(14) C(11) 2.774(6) .
C(14) C(12) 2.393(7) .
C(15) S(1) 3.164(4) .
C(15) O(1) 3.495(5) 4_564
C(15) N(2) 2.451(5) .
C(15) C(3) 3.117(5) .
C(15) C(11) 2.416(6) .
C(15) C(12) 2.781(6) .
C(15) C(13) 2.397(6) .
C(16) S(2) 2.987(3) .
C(16) C(4) 2.326(4) .
C(16) C(7) 3.515(4) 3_565
C(16) C(8) 3.518(4) 3_565
C(16) C(18) 2.405(5) .
C(16) C(19) 2.787(5) .
C(16) C(20) 2.401(5) .
C(17) N(3) 2.434(4) .
C(17) C(4) 3.359(5) .
C(17) C(7) 3.518(5) 3_565
C(17) C(19) 2.409(6) .
C(17) C(20) 2.764(6) .
C(17) C(21) 2.409(6) .
C(18) C(16) 2.405(5) .
C(18) C(20) 2.385(6) .
C(18) C(21) 2.771(6) .
C(19) C(16) 2.787(5) .
C(19) C(17) 2.409(6) .
C(19) C(21) 2.405(5) .
C(20) C(16) 2.401(5) .
C(20) C(17) 2.764(6) .
C(20) C(18) 2.385(6) .
C(21) Cl(2) 3.587(4) .
C(21) S(2) 3.267(3) .
C(21) N(3) 2.438(5) .
C(21) C(4) 3.058(5) .
C(21) C(17) 2.409(6) .
C(21) C(18) 2.771(6) .
C(21) C(19) 2.405(5) .
C(22) S(2) 3.529(4) .
Cl(1) H(1) 2.52(5) 4_565
Cl(1) H(2) 2.74(3) 4_565
Cl(1) H(5) 3.32(3) 4_565
Cl(1) H(13) 3.14(4) 3_566
Cl(1) H(14) 3.25(4) 3_566
Cl(1) H(16) 2.66(4) .
Cl(2) H(12) 3.21(4) 4_555
Cl(2) H(13) 3.54(4) .
Cl(2) H(14) 2.98(4) .
Cl(2) H(14) 3.52(4) 3_566
Cl(2) H(16) 2.28(3) .
Cl(3) H(11) 3.15(4) 4_555
Cl(3) H(12) 3.51(4) 4_555
Cl(3) H(16) 2.32(3) .
Cl(4) H(4) 2.96(4) 1_556
Cl(4) H(4) 3.11(4) 3_566
Cl(4) H(5) 3.12(4) 4_565
Cl(4) H(6) 3.19(4) 4_565
Cl(4) H(10) 3.07(4) 1_556
Cl(4) H(14) 3.56(3) 3_566
Cl(4) H(16) 2.28(3) .
Cl(5) H(8) 3.19(4) .
Cl(5) H(9) 3.39(3) .
Cl(5) H(10) 3.48(4) 2_655
Cl(5) H(11) 3.47(4) 2_655
Cl(5) H(15) 2.17(4) .
Cl(6) H(9) 3.44(4) .
Cl(6) H(15) 2.25(3) .
Cl(7) H(9) 3.36(4) 4_565
Cl(7) H(15) 2.19(4) .
S(1) H(1) 3.34(5) .
S(1) H(1) 3.40(6) 4_565
S(1) H(2) 3.48(3) 4_565
S(1) H(9) 2.92(4) .
S(2) H(14) 3.12(3) .
S(2) H(15) 2.84(4) 3_666
S(2) H(16) 3.01(3) .
O(1) H(6) 3.56(4) 4_565
O(1) H(7) 2.40(5) 2_646
O(2) H(6) 3.21(4) 4_564
O(2) H(7) 2.67(6) 4_564
N(1) H(2) 3.18(3) .
N(1) H(4) 3.16(3) .
N(2) H(2) 2.59(3) .
N(2) H(5) 2.49(4) .
N(2) H(9) 2.59(3) .
N(3) H(4) 2.44(3) .
N(3) H(4) 2.77(3) 3_565
N(3) H(10) 2.59(4) .
N(3) H(14) 2.56(4) .
C(1) H(7) 3.44(5) 2_646
C(1) H(16) 3.33(3) .
C(2) H(6) 3.48(4) 4_564
C(2) H(7) 3.50(6) 4_564
C(3) H(1) 1.83(5) .
C(3) H(2) 2.69(3) .
C(3) H(2) 3.54(4) 4_565
C(3) H(5) 3.53(4) .
C(3) H(9) 2.98(3) .
C(4) H(4) 2.60(3) .
C(4) H(10) 3.49(4) .
C(4) H(14) 2.94(4) .
C(5) H(1) 2.47(5) .
C(5) H(2) 1.99(3) .
C(5) H(3) 3.21(3) .
C(6) H(1) 2.51(5) .
C(6) H(3) 1.99(3) .
C(6) H(4) 3.21(3) .
C(6) H(5) 3.29(4) 4_564
C(6) H(13) 3.05(4) 2_555
C(7) H(2) 1.97(3) .
C(7) H(4) 2.01(4) .
C(7) H(5) 2.91(4) 4_564
C(7) H(12) 3.52(4) 2_555
C(7) H(13) 3.29(4) 2_555
C(8) H(2) 3.17(3) .
C(8) H(3) 2.00(3) .
C(8) H(5) 3.12(4) 4_564
C(9) H(3) 3.22(3) .
C(9) H(4) 1.96(3) .
C(9) H(6) 3.48(5) 4_564
C(10) H(1) 1.91(5) .
C(10) H(5) 2.02(4) .
C(10) H(6) 3.15(4) .
C(10) H(8) 3.12(4) .
C(10) H(9) 2.00(3) .
C(11) H(1) 2.60(5) .
C(11) H(6) 1.94(4) .
C(11) H(7) 3.27(5) .
C(11) H(8) 3.58(4) .
C(11) H(9) 3.25(4) .
C(12) H(5) 2.14(3) .
C(12) H(7) 2.04(5) .
C(12) H(8) 3.11(4) .
C(13) H(5) 3.34(3) .
C(13) H(6) 2.00(4) .
C(13) H(7) 3.13(6) 3_676
C(13) H(8) 1.89(4) .
C(13) H(9) 3.26(4) .
C(14) H(6) 3.20(4) .
C(14) H(7) 2.04(6) .
C(14) H(7) 3.51(6) 3_676
C(14) H(9) 2.06(3) .
C(15) H(1) 3.01(5) .
C(15) H(5) 3.28(4) .
C(15) H(7) 3.28(6) .
C(15) H(8) 1.95(4) .
C(16) H(3) 2.91(3) 3_565
C(16) H(4) 2.97(3) 3_565
C(16) H(10) 1.99(4) .
C(16) H(11) 3.20(4) .
C(16) H(13) 3.15(4) .
C(16) H(14) 1.97(4) .
C(16) H(15) 3.34(3) 3_666
C(17) H(3) 2.88(3) 3_565
C(17) H(4) 3.42(3) 3_565
C(17) H(11) 1.97(4) .
C(17) H(12) 3.17(4) .
C(17) H(14) 3.19(4) .
C(17) H(15) 3.22(3) 3_666
C(18) H(3) 2.90(3) 3_565
C(18) H(10) 1.97(4) .
C(18) H(12) 1.96(4) .
C(18) H(13) 3.15(4) .
C(18) H(13) 3.51(3) 4_554
C(18) H(15) 3.45(3) 3_666
C(19) H(3) 2.93(3) 3_565
C(19) H(10) 3.20(4) .
C(19) H(11) 1.97(4) .
C(19) H(13) 1.95(4) .
C(19) H(14) 3.20(4) .
C(20) H(2) 3.53(3) 2_545
C(20) H(3) 2.96(3) 3_565
C(20) H(11) 3.17(4) .
C(20) H(11) 3.39(4) 4_555
C(20) H(12) 1.95(4) .
C(20) H(14) 2.00(4) .
C(21) H(3) 2.93(3) 3_565
C(21) H(4) 3.53(3) 3_565
C(21) H(10) 3.20(4) .
C(21) H(12) 3.17(4) .
C(21) H(13) 1.93(4) .
C(22) H(14) 3.55(4) 3_566
H(1) Cl(1) 2.52(5) 4_564
H(1) S(1) 3.34(5) .
H(1) S(1) 3.40(6) 4_564
H(1) C(3) 1.83(5) .
H(1) C(5) 2.47(5) .
H(1) C(6) 2.51(5) .
H(1) C(10) 1.91(5) .
H(1) C(11) 2.60(5) .
H(1) C(15) 3.01(5) .
H(1) H(2) 2.05(6) .
H(1) H(5) 2.46(7) .
H(1) H(9) 3.18(6) .
H(2) Cl(1) 2.74(3) 4_564
H(2) S(1) 3.48(3) 4_564
H(2) N(1) 3.18(3) .
H(2) N(2) 2.59(3) .
H(2) C(3) 2.69(3) .
H(2) C(3) 3.54(4) 4_564
H(2) C(5) 1.99(3) .
H(2) C(7) 1.97(3) .
H(2) C(8) 3.17(3) .
H(2) C(20) 3.53(3) 2_555
H(2) H(1) 2.05(6) .
H(2) H(3) 2.27(4) .
H(2) H(5) 3.58(5) 4_564
H(2) H(13) 2.80(6) 2_555
H(3) C(5) 3.21(3) .
H(3) C(6) 1.99(3) .
H(3) C(8) 2.00(3) .
H(3) C(9) 3.22(3) .
H(3) C(16) 2.91(3) 3_565
H(3) C(17) 2.88(3) 3_565
H(3) C(18) 2.90(3) 3_565
H(3) C(19) 2.93(3) 3_565
H(3) C(20) 2.96(3) 3_565
H(3) C(21) 2.93(3) 3_565
H(3) H(2) 2.27(4) .
H(3) H(4) 2.35(5) .
H(3) H(5) 3.07(6) 4_564
H(3) H(10) 3.35(5) 3_565
H(3) H(11) 3.37(5) 3_565
H(3) H(12) 3.45(5) 3_565
H(3) H(13) 3.16(6) 2_555
H(3) H(13) 3.43(5) 3_565
H(3) H(14) 3.48(5) 3_565
H(4) Cl(4) 2.96(4) 1_554
H(4) Cl(4) 3.11(4) 3_566
H(4) N(1) 3.16(3) .
H(4) N(3) 2.44(3) .
H(4) N(3) 2.77(3) 3_565
H(4) C(4) 2.60(3) .
H(4) C(6) 3.21(3) .
H(4) C(7) 2.01(4) .
H(4) C(9) 1.96(3) .
H(4) C(16) 2.97(3) 3_565
H(4) C(17) 3.42(3) 3_565
H(4) C(21) 3.53(3) 3_565
H(4) H(3) 2.35(5) .
H(4) H(4) 3.10(5) 3_565
H(4) H(5) 3.42(6) 4_564
H(4) H(10) 3.53(5) 3_565
H(5) Cl(1) 3.32(3) 4_564
H(5) Cl(4) 3.12(4) 4_564
H(5) N(2) 2.49(4) .
H(5) C(3) 3.53(4) .
H(5) C(6) 3.29(4) 4_565
H(5) C(7) 2.91(4) 4_565
H(5) C(8) 3.12(4) 4_565
H(5) C(10) 2.02(4) .
H(5) C(12) 2.14(3) .
H(5) C(13) 3.34(3) .
H(5) C(15) 3.28(4) .
H(5) H(1) 2.46(7) .
H(5) H(2) 3.58(5) 4_565
H(5) H(3) 3.07(6) 4_565
H(5) H(4) 3.42(6) 4_565
H(5) H(6) 2.37(5) .
H(5) H(16) 3.33(5) 4_564
H(6) Cl(4) 3.19(4) 4_564
H(6) O(1) 3.56(4) 4_564
H(6) O(2) 3.21(4) 4_565
H(6) C(2) 3.48(4) 4_565
H(6) C(9) 3.48(5) 4_565
H(6) C(10) 3.15(4) .
H(6) C(11) 1.94(4) .
H(6) C(13) 2.00(4) .
H(6) C(14) 3.20(4) .
H(6) H(5) 2.37(5) .
H(6) H(7) 2.34(7) .
H(7) O(1) 2.40(5) 2_656
H(7) O(2) 2.67(6) 4_565
H(7) C(1) 3.44(5) 2_656
H(7) C(2) 3.50(6) 4_565
H(7) C(11) 3.27(5) .
H(7) C(12) 2.04(5) .
H(7) C(13) 3.13(6) 3_676
H(7) C(14) 2.04(6) .
H(7) C(14) 3.51(6) 3_676
H(7) C(15) 3.28(6) .
H(7) H(6) 2.34(7) .
H(7) H(7) 2.96(9) 3_676
H(7) H(8) 2.24(7) .
H(7) H(8) 3.51(7) 3_676
H(8) Cl(5) 3.19(4) .
H(8) C(10) 3.12(4) .
H(8) C(11) 3.58(4) .
H(8) C(12) 3.11(4) .
H(8) C(13) 1.89(4) .
H(8) C(15) 1.95(4) .
H(8) H(7) 2.24(7) .
H(8) H(7) 3.51(7) 3_676
H(8) H(9) 2.34(5) .
H(9) Cl(5) 3.39(3) .
H(9) Cl(6) 3.44(4) .
H(9) Cl(7) 3.36(4) 4_564
H(9) S(1) 2.92(4) .
H(9) N(2) 2.59(3) .
H(9) C(3) 2.98(3) .
H(9) C(10) 2.00(3) .
H(9) C(11) 3.25(4) .
H(9) C(13) 3.26(4) .
H(9) C(14) 2.06(3) .
H(9) H(1) 3.18(6) .
H(9) H(8) 2.34(5) .
H(10) Cl(4) 3.07(4) 1_554
H(10) Cl(5) 3.48(4) 2_645
H(10) N(3) 2.59(4) .
H(10) C(4) 3.49(4) .
H(10) C(16) 1.99(4) .
H(10) C(18) 1.97(4) .
H(10) C(19) 3.20(4) .
H(10) C(21) 3.20(4) .
H(10) H(3) 3.35(5) 3_565
H(10) H(4) 3.53(5) 3_565
H(10) H(11) 2.26(6) .
H(10) H(12) 3.42(5) 4_554
H(10) H(15) 3.50(5) 3_666
H(11) Cl(3) 3.15(4) 4_554
H(11) Cl(5) 3.47(4) 2_645
H(11) C(16) 3.20(4) .
H(11) C(17) 1.97(4) .
H(11) C(19) 1.97(4) .
H(11) C(20) 3.17(4) .
H(11) C(20) 3.39(4) 4_554
H(11) H(3) 3.37(5) 3_565
H(11) H(10) 2.26(6) .
H(11) H(12) 2.25(6) .
H(11) H(12) 3.58(5) 4_554
H(11) H(13) 3.13(5) 4_554
H(12) Cl(2) 3.21(4) 4_554
H(12) Cl(3) 3.51(4) 4_554
H(12) C(7) 3.52(4) 2_545
H(12) C(17) 3.17(4) .
H(12) C(18) 1.96(4) .
H(12) C(20) 1.95(4) .
H(12) C(21) 3.17(4) .
H(12) H(3) 3.45(5) 3_565
H(12) H(10) 3.42(5) 4_555
H(12) H(11) 2.25(6) .
H(12) H(11) 3.58(5) 4_555
H(12) H(13) 2.24(6) .
H(13) Cl(1) 3.14(4) 3_566
H(13) Cl(2) 3.54(4) .
H(13) C(6) 3.05(4) 2_545
H(13) C(7) 3.29(4) 2_545
H(13) C(16) 3.15(4) .
H(13) C(18) 3.15(4) .
H(13) C(18) 3.51(4) 4_555
H(13) C(19) 1.95(4) .
H(13) C(21) 1.93(4) .
H(13) H(2) 2.80(5) 2_545
H(13) H(3) 3.16(6) 2_545
H(13) H(3) 3.43(5) 3_565
H(13) H(11) 3.13(5) 4_555
H(13) H(12) 2.24(6) .
H(13) H(14) 2.25(6) .
H(14) Cl(1) 3.25(4) 3_566
H(14) Cl(2) 2.98(4) .
H(14) Cl(2) 3.52(4) 3_566
H(14) Cl(4) 3.56(3) 3_566
H(14) S(2) 3.12(3) .
H(14) N(3) 2.56(4) .
H(14) C(4) 2.94(4) .
H(14) C(16) 1.97(4) .
H(14) C(17) 3.19(4) .
H(14) C(19) 3.20(4) .
H(14) C(20) 2.00(4) .
H(14) C(22) 3.55(4) 3_566
H(14) H(3) 3.48(5) 3_565
H(14) H(13) 2.25(6) .
H(14) H(16) 3.15(5) 3_566
H(15) Cl(5) 2.17(4) .
H(15) Cl(6) 2.25(3) .
H(15) Cl(7) 2.19(4) .
H(15) S(2) 2.84(4) 3_666
H(15) C(16) 3.34(3) 3_666
H(15) C(17) 3.22(3) 3_666
H(15) C(18) 3.45(3) 3_666
H(15) H(10) 3.50(5) 3_666
H(16) Cl(1) 2.66(4) .
H(16) Cl(2) 2.28(3) .
H(16) Cl(3) 2.32(3) .
H(16) Cl(4) 2.28(3) .
H(16) S(2) 3.01(3) .
H(16) C(1) 3.33(3) .
H(16) H(5) 3.33(5) 4_565
H(16) H(14) 3.15(5) 3_566
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
Cl(1) Ru(1) S(1) C(3) -84.68(13)
Cl(1) Ru(1) S(2) C(4) 94.01(12)
Cl(1) Ru(1) N(1) C(5) 85.3(2)
Cl(1) Ru(1) N(1) C(9) -92.4(2)
Cl(1) Ru(1) C(1) O(1) 75(11)
Cl(1) Ru(1) C(2) O(2) -10(6)
S(1) Ru(1) S(2) C(4) 15.4(2)
S(2) Ru(1) S(1) C(3) -5.9(2)
S(1) Ru(1) N(1) C(5) -2.7(2)
S(1) Ru(1) N(1) C(9) 179.6(2)
N(1) Ru(1) S(1) C(3) 3.33(15)
S(1) Ru(1) C(1) O(1) 163(11)
C(1) Ru(1) S(1) C(3) -173.43(18)
S(1) Ru(1) C(2) O(2) 140(4)
C(2) Ru(1) S(1) C(3) 96.98(16)
S(2) Ru(1) N(1) C(5) 175.2(2)
S(2) Ru(1) N(1) C(9) -2.4(2)
N(1) Ru(1) S(2) C(4) 6.25(15)
S(2) Ru(1) C(1) O(1) -14(11)
C(1) Ru(1) S(2) C(4) -176.94(17)
S(2) Ru(1) C(2) O(2) -53(4)
C(2) Ru(1) S(2) C(4) -88.22(16)
N(1) Ru(1) C(1) O(1) 60(12)
C(1) Ru(1) N(1) C(5) 100(2)
C(1) Ru(1) N(1) C(9) -77(2)
N(1) Ru(1) C(2) O(2) -137(4)
C(2) Ru(1) N(1) C(5) -97.3(2)
C(2) Ru(1) N(1) C(9) 85.0(2)
C(1) Ru(1) C(2) O(2) 42(4)
C(2) Ru(1) C(1) O(1) -102(11)
Ru(1) S(1) C(3) N(2) 174.9(3)
Ru(1) S(1) C(3) C(5) -4.4(3)
Ru(1) S(2) C(4) N(3) 169.5(3)
Ru(1) S(2) C(4) C(9) -10.4(3)
Ru(1) N(1) C(5) C(3) 0.7(4)
Ru(1) N(1) C(5) C(6) -178.0(2)
Ru(1) N(1) C(9) C(4) -3.7(4)
Ru(1) N(1) C(9) C(8) 175.4(2)
C(5) N(1) C(9) C(4) 178.6(3)
C(5) N(1) C(9) C(8) -2.3(5)
C(9) N(1) C(5) C(3) 178.4(3)
C(9) N(1) C(5) C(6) -0.4(5)
C(3) N(2) C(10) C(11) -121.3(4)
C(3) N(2) C(10) C(15) 60.0(5)
C(10) N(2) C(3) S(1) -2.8(5)
C(10) N(2) C(3) C(5) 176.5(3)
C(4) N(3) C(16) C(17) -113.5(3)
C(4) N(3) C(16) C(21) 70.8(4)
C(16) N(3) C(4) S(2) 2.2(5)
C(16) N(3) C(4) C(9) -177.9(3)
S(1) C(3) C(5) N(1) 3.0(4)
S(1) C(3) C(5) C(6) -178.3(3)
N(2) C(3) C(5) N(1) -176.3(3)
N(2) C(3) C(5) C(6) 2.4(5)
S(2) C(4) C(9) N(1) 10.5(4)
S(2) C(4) C(9) C(8) -168.6(3)
N(3) C(4) C(9) N(1) -169.4(3)
N(3) C(4) C(9) C(8) 11.5(5)
N(1) C(5) C(6) C(7) 2.3(5)
C(3) C(5) C(6) C(7) -176.4(3)
C(5) C(6) C(7) C(8) -1.5(6)
C(6) C(7) C(8) C(9) -1.1(6)
C(7) C(8) C(9) N(1) 3.1(5)
C(7) C(8) C(9) C(4) -177.9(3)
N(2) C(10) C(11) C(12) 179.8(3)
N(2) C(10) C(15) C(14) 179.4(4)
C(11) C(10) C(15) C(14) 0.8(6)
C(15) C(10) C(11) C(12) -1.6(6)
C(10) C(11) C(12) C(13) 1.2(6)
C(11) C(12) C(13) C(14) -0.1(5)
C(12) C(13) C(14) C(15) -0.8(7)
C(13) C(14) C(15) C(10) 0.4(7)
N(3) C(16) C(17) C(18) -177.2(3)
N(3) C(16) C(21) C(20) 177.6(3)
C(17) C(16) C(21) C(20) 1.9(4)
C(21) C(16) C(17) C(18) -1.5(5)
C(16) C(17) C(18) C(19) 1.3(5)
C(17) C(18) C(19) C(20) -1.5(5)
C(18) C(19) C(20) C(21) 2.0(5)
C(19) C(20) C(21) C(16) -2.2(5)
