#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/95/4319579.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_4319579
loop_
_publ_author_name
'Kumiko Yoshioka'
'Hayato Kikuchi'
'Jun Mizutani'
'Kazuko Matsumoto'
_publ_section_title
;
 Redox-Associated η1 to η2 Conversion of Disulfide Ligands in Dinuclear
 Ruthenium Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2234
_journal_page_last               2239
_journal_paper_doi               10.1021/ic000392a
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C18 H45 Cl4 N3 O12 P4 Ru2 S2 Zn'
_chemical_formula_weight         1092.91
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                103.14(2)
_cell_angle_beta                 102.30(2)
_cell_angle_gamma                109.68(2)
_cell_formula_units_Z            2
_cell_length_a                   15.921(4)
_cell_length_b                   17.484(4)
_cell_length_c                   8.774(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    223.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.9
_cell_volume                     2124.9(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10118
_diffrn_standards_decay_%        1.96
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.811
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.03
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.001
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7195
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.0210
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00034|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0735
_reflns_number_gt                7195
_reflns_number_total             0
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic000392a_1.cif
_cod_data_source_block           C18H45Cl4N3O12P4S2Ru2Zn
_cod_original_cell_volume        2124(1)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C18 H45 Cl4 N3 O12 P4 S2 Ru2 Zn '
_cod_database_code               4319579
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn -0.46488(8) -0.14815(7) 0.1066(1) 0.0449(3) Uani 1.00 d . . .
Ru1 Ru -0.19046(4) -0.36843(4) -0.07801(7) 0.0220(1) Uani 1.00 d . . .
Ru2 Ru 0.03410(4) -0.24456(4) 0.19151(7) 0.0233(1) Uani 1.00 d . . .
Cl1 Cl -0.0416(1) -0.2759(1) -0.1094(2) 0.0301(5) Uani 1.00 d . . .
Cl2 Cl -0.3174(2) -0.0964(2) 0.1017(4) 0.0684(9) Uani 1.00 d . . .
Cl3 Cl -0.4902(2) -0.2119(2) 0.2984(3) 0.0547(8) Uani 1.00 d . . .
Cl4 Cl -0.5670(2) -0.2204(2) -0.1459(3) 0.0686(8) Uani 1.00 d . . .
S1 S -0.0950(1) -0.3849(1) 0.1452(2) 0.0251(4) Uani 1.00 d . . .
S2 S -0.1166(1) -0.2744(1) 0.2157(2) 0.0280(5) Uani 1.00 d . . .
P1 P -0.2155(1) -0.4749(1) -0.2988(2) 0.0271(5) Uani 1.00 d . . .
P2 P -0.3198(1) -0.4387(1) -0.0293(2) 0.0269(5) Uani 1.00 d . . .
P3 P 0.1021(2) -0.1057(1) 0.2265(3) 0.0370(6) Uani 1.00 d . . .
P4 P 0.0971(2) -0.2306(1) 0.4527(3) 0.0362(5) Uani 1.00 d . . .
O1 O -0.2602(4) -0.4712(4) -0.4766(6) 0.041(2) Uani 1.00 d . . .
O2 O -0.2847(4) -0.5671(3) -0.3094(7) 0.038(2) Uani 1.00 d . . .
O3 O -0.1251(4) -0.4887(4) -0.3311(7) 0.038(2) Uani 1.00 d . . .
O4 O -0.4195(4) -0.4663(4) -0.1627(8) 0.049(2) Uani 1.00 d . . .
O5 O -0.3229(4) -0.5196(3) 0.0220(7) 0.032(1) Uani 1.00 d . . .
O6 O -0.3397(4) -0.3853(4) 0.1219(7) 0.039(2) Uani 1.00 d . . .
O7 O 0.0450(5) -0.0672(4) 0.1164(8) 0.058(2) Uani 1.00 d . . .
O8 O 0.1362(5) -0.0425(4) 0.4088(7) 0.052(2) Uani 1.00 d . . .
O9 O 0.1990(4) -0.0700(4) 0.1813(8) 0.052(2) Uani 1.00 d . . .
O10 O 0.0794(6) -0.3202(4) 0.4734(7) 0.063(2) Uani 1.00 d . . .
O11a O 0.2118(9) -0.2109(9) 0.502(1) 0.049(4) Uani 0.50 d P . .
O11b O 0.190(1) -0.156(1) 0.578(2) 0.079(5) Uani 0.50 d P . .
O12a O 0.098(1) -0.1679(9) 0.606(1) 0.039(4) Uani 0.50 d P . .
O12b O 0.030(1) -0.2149(9) 0.577(2) 0.050(4) Uani 0.50 d P . .
N1 N -0.2611(5) -0.3109(4) -0.2021(8) 0.033(2) Uani 1.00 d . . .
N2 N 0.1382(4) -0.2750(4) 0.1296(7) 0.030(2) Uani 1.00 d . . .
N3 N -0.5010(6) -0.0463(6) 0.182(1) 0.069(3) Uani 1.00 d . . .
C1 C -0.2067(7) -0.4011(7) -0.532(1) 0.056(3) Uani 1.00 d . . .
C2 C -0.3130(7) -0.6436(6) -0.453(1) 0.055(3) Uani 1.00 d . . .
C3 C -0.0567(6) -0.4955(6) -0.200(1) 0.045(3) Uani 1.00 d . . .
C4 C -0.4630(8) -0.536(1) -0.315(1) 0.089(4) Uani 1.00 d . . .
C5 C -0.3989(6) -0.5674(6) 0.080(1) 0.052(3) Uani 1.00 d . . .
C6 C -0.3470(7) -0.3039(6) 0.128(1) 0.057(3) Uani 1.00 d . . .
C7 C -0.0533(7) -0.0833(7) 0.108(2) 0.064(4) Uani 1.00 d . . .
C8 C 0.1848(9) 0.0498(6) 0.452(2) 0.074(4) Uani 1.00 d . . .
C9 C 0.1974(8) -0.1011(7) 0.014(1) 0.065(3) Uani 1.00 d . . .
C10 C 0.1037(9) -0.3376(7) 0.626(1) 0.063(4) Uani 1.00 d . . .
C11 C 0.2792(8) -0.1289(9) 0.553(2) 0.090(5) Uani 1.00 d . . .
C12 C 0.0213(8) -0.1388(7) 0.621(1) 0.062(4) Uani 1.00 d . . .
C13 C -0.3022(7) -0.2777(6) -0.260(1) 0.046(3) Uani 1.00 d . . .
C14 C -0.3603(10) -0.2359(9) -0.331(2) 0.085(5) Uani 1.00 d . . .
C15 C 0.1910(5) -0.2985(6) 0.085(1) 0.038(2) Uani 1.00 d . . .
C16 C 0.2564(8) -0.3314(8) 0.028(1) 0.064(4) Uani 1.00 d . . .
C17 C -0.5311(8) -0.0006(7) 0.233(1) 0.059(3) Uani 1.00 d . . .
C18 C -0.5667(8) 0.0628(7) 0.302(1) 0.060(3) Uani 1.00 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ru Ru -1.259 0.836
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S S 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cl Cl 0.148 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
P P 0.102 0.094
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Zn Zn 0.284 1.430
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
CL1 RU1 S1 86.46(6) . 1_555 1_555 yes
CL1 RU1 S2 83.47(6) . 1_555 1_555 yes
CL1 RU1 P1 91.76(7) . 1_555 1_555 yes
CL1 RU1 P2 174.12(7) . 1_555 1_555 yes
CL1 RU1 N1 89.8(2) . 1_555 1_555 yes
S1 RU1 S2 50.15(6) . 1_555 1_555 yes
S1 RU1 P1 106.27(7) . 1_555 1_555 yes
S1 RU1 P2 92.38(7) . 1_555 1_555 yes
S1 RU1 N1 157.7(2) . 1_555 1_555 yes
S2 RU1 P1 156.07(7) . 1_555 1_555 yes
S2 RU1 P2 91.35(7) . 1_555 1_555 yes
S2 RU1 N1 107.6(2) . 1_555 1_555 yes
P1 RU1 P2 94.10(7) . 1_555 1_555 yes
P1 RU1 N1 95.8(2) . 1_555 1_555 yes
P2 RU1 N1 89.1(2) . 1_555 1_555 yes
CL1 RU2 S1 83.24(6) . 1_555 1_555 yes
CL1 RU2 S2 86.30(6) . 1_555 1_555 yes
CL1 RU2 P3 90.80(7) . 1_555 1_555 yes
CL1 RU2 P4 174.37(8) . 1_555 1_555 yes
CL1 RU2 N2 87.5(2) . 1_555 1_555 yes
S1 RU2 S2 50.19(6) . 1_555 1_555 yes
S1 RU2 P3 157.76(8) . 1_555 1_555 yes
S1 RU2 P4 92.10(7) . 1_555 1_555 yes
S1 RU2 N2 105.1(2) . 1_555 1_555 yes
S2 RU2 P3 108.20(8) . 1_555 1_555 yes
S2 RU2 P4 93.16(8) . 1_555 1_555 yes
S2 RU2 N2 155.1(2) . 1_555 1_555 yes
P3 RU2 P4 94.69(8) . 1_555 1_555 yes
P3 RU2 N2 96.0(2) . 1_555 1_555 yes
P4 RU2 N2 90.7(2) . 1_555 1_555 yes
CL2 ZN1 CL3 116.3(1) . 1_555 1_555 yes
CL2 ZN1 CL4 111.7(1) . 1_555 1_555 yes
CL2 ZN1 N3 108.4(3) . 1_555 1_555 yes
CL3 ZN1 CL4 115.1(1) . 1_555 1_555 yes
CL3 ZN1 N3 100.8(3) . 1_555 1_555 yes
CL4 ZN1 N3 102.6(3) . 1_555 1_555 yes
RU1 CL1 RU2 87.43(6) . 1_555 1_555 yes
RU1 S1 RU2 91.01(6) . 1_555 1_555 yes
RU1 S1 S2 68.55(7) . 1_555 1_555 yes
RU2 S1 S2 61.22(7) . 1_555 1_555 yes
RU1 S2 RU2 91.05(6) . 1_555 1_555 yes
RU1 S2 S1 61.29(7) . 1_555 1_555 yes
RU2 S2 S1 68.58(7) . 1_555 1_555 yes
RU1 P1 O1 118.6(2) . 1_555 1_555 yes
RU1 P1 O2 115.3(2) . 1_555 1_555 yes
RU1 P1 O3 117.4(2) . 1_555 1_555 yes
O1 P1 O2 101.1(3) . 1_555 1_555 yes
O1 P1 O3 97.4(3) . 1_555 1_555 yes
O2 P1 O3 104.2(3) . 1_555 1_555 yes
RU1 P2 O4 119.3(3) . 1_555 1_555 yes
RU1 P2 O5 115.7(2) . 1_555 1_555 yes
RU1 P2 O6 114.9(2) . 1_555 1_555 yes
O4 P2 O5 106.6(3) . 1_555 1_555 yes
O4 P2 O6 96.4(3) . 1_555 1_555 yes
O5 P2 O6 100.7(3) . 1_555 1_555 yes
RU2 P3 O7 117.3(3) . 1_555 1_555 yes
RU2 P3 O8 116.3(2) . 1_555 1_555 yes
RU2 P3 O9 118.9(3) . 1_555 1_555 yes
O7 P3 O8 105.2(4) . 1_555 1_555 yes
O7 P3 O9 97.0(4) . 1_555 1_555 yes
O8 P3 O9 99.0(4) . 1_555 1_555 yes
RU2 P4 O10 110.5(2) . 1_555 1_555 yes
RU2 P4 O11a 112.9(4) . 1_555 1_555 yes
RU2 P4 O11b 126.6(6) . 1_555 1_555 yes
RU2 P4 O12a 127.2(4) . 1_555 1_555 yes
O10 P4 O11a 87.5(6) . 1_555 1_555 yes
O10 P4 O11b 114.2(7) . 1_555 1_555 yes
O10 P4 O12a 111.1(5) . 1_555 1_555 yes
O11a P4 O11b 44.3(8) . 1_555 1_555 yes
O11a P4 O12a 99.9(7) . 1_555 1_555 yes
O11b P4 O12a 57.9(9) . 1_555 1_555 yes
P1 O1 C1 119.3(5) . 1_555 1_555 yes
P1 O2 C2 122.0(5) . 1_555 1_555 yes
P1 O3 C3 120.3(5) . 1_555 1_555 yes
P2 O4 C4 127.5(7) . 1_555 1_555 yes
P2 O5 C5 122.7(5) . 1_555 1_555 yes
P2 O6 C6 121.6(6) . 1_555 1_555 yes
P3 O7 C7 120.2(6) . 1_555 1_555 yes
P3 O8 C8 122.9(7) . 1_555 1_555 yes
P3 O9 C9 119.0(6) . 1_555 1_555 yes
P4 O10 C10 126.7(6) . 1_555 1_555 yes
P4 O11a O11b 63.1(10) . 1_555 1_555 yes
P4 O11a C11 121(1) . 1_555 1_555 yes
O11b O11a C11 65(1) . 1_555 1_555 yes
P4 O11b O11a 72.6(10) . 1_555 1_555 yes
P4 O12a O12b 82(1) . 1_555 1_555 yes
P4 O12a C12 126.0(9) . 1_555 1_555 yes
O12b O12a C12 62(1) . 1_555 1_555 yes
RU1 N1 C13 174.6(7) . 1_555 1_555 yes
RU2 N2 C15 174.2(7) . 1_555 1_555 yes
ZN1 N3 C17 167(1) . 1_555 1_555 yes
N1 C13 C14 176(1) . 1_555 1_555 yes
N2 C15 C16 178.1(10) . 1_555 1_555 yes
N3 C17 C18 177(1) . 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
RU1 CL1 2.492(2) . . yes
RU1 S1 2.348(2) . . yes
RU1 S2 2.491(2) . . yes
RU1 P1 2.215(2) . . yes
RU1 P2 2.200(2) . . yes
RU1 N1 2.049(6) . . yes
RU2 CL1 2.503(2) . . yes
RU2 S1 2.490(2) . . yes
RU2 S2 2.345(2) . . yes
RU2 P3 2.216(2) . . yes
RU2 P4 2.218(2) . . yes
RU2 N2 2.043(6) . . yes
ZN1 CL2 2.228(3) . . yes
ZN1 CL3 2.253(3) . . yes
ZN1 CL4 2.227(3) . . yes
ZN1 N3 2.062(8) . . yes
S1 S2 2.055(3) . . yes
P1 O1 1.597(6) . . yes
P1 O2 1.586(6) . . yes
P1 O3 1.609(6) . . yes
P2 O4 1.600(6) . . yes
P2 O5 1.567(6) . . yes
P2 O6 1.597(6) . . yes
P3 O7 1.597(7) . . yes
P3 O8 1.580(6) . . yes
P3 O9 1.628(6) . . yes
P4 O10 1.556(6) . . yes
P4 O11a 1.68(1) . . yes
P4 O11b 1.57(2) . . yes
P4 O12a 1.53(1) . . yes
O1 C1 1.49(1) . . yes
O2 C2 1.471(10) . . yes
O3 C3 1.461(10) . . yes
O4 C4 1.43(1) . . yes
O5 C5 1.485(9) . . yes
O6 C6 1.46(1) . . yes
O7 C7 1.48(1) . . yes
O8 C8 1.45(1) . . yes
O9 C9 1.44(1) . . yes
O10 C10 1.441(10) . . yes
O11a O11b 1.23(2) . . yes
O11a C11 1.37(2) . . yes
O12a O12b 1.05(2) . . yes
O12a C12 1.48(2) . . yes
N1 C13 1.13(1) . . yes
N2 C15 1.15(1) . . yes
N3 C17 1.12(1) . . yes
C13 C14 1.48(1) . . yes
C15 C16 1.47(1) . . yes
C17 C18 1.48(1) . . yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
RU2 CL1 2.503(2) . . ?
CL1 O12b 3.44(1) . 1_554 ?
CL2 C6 3.57(1) . . ?
CL3 C18 3.58(1) . 2_456 ?
CL3 C6 3.585(9) . . ?
CL4 C2 3.459(9) . 2_444 ?
O2 C16 3.39(1) . 2_545 ?
O4 C5 3.33(1) . 2_445 ?
O5 C16 3.10(1) . 2_545 ?
O6 C1 3.43(1) . 1_556 ?
O9 C18 3.44(1) . 1_655 ?
O10 C3 3.40(1) . 2_545 ?
O11a C2 3.44(2) . 2_545 ?
O12a C9 3.34(1) . 1_556 ?
C5 C16 3.47(1) . 2_545 ?
C14 C18 3.57(2) . 2_455 ?
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
RU1 CL1 RU2 S1 24.48(6) 1_555 1_555 1_555 1_555 yes
RU1 CL1 RU2 S2 -25.85(6) 1_555 1_555 1_555 1_555 yes
RU1 CL1 RU2 P3 -134.03(8) 1_555 1_555 1_555 1_555 yes
RU1 CL1 RU2 P4 58.8(8) 1_555 1_555 1_555 1_555 yes
RU1 CL1 RU2 N2 130.0(2) 1_555 1_555 1_555 1_555 yes
RU1 S1 RU2 CL1 -26.08(6) 1_555 1_555 1_555 1_555 yes
RU1 S1 RU2 S2 64.73(7) 1_555 1_555 1_555 1_555 yes
RU1 S1 RU2 P3 49.3(2) 1_555 1_555 1_555 1_555 yes
RU1 S1 RU2 P4 157.09(8) 1_555 1_555 1_555 1_555 yes
RU1 S1 RU2 N2 -111.6(2) 1_555 1_555 1_555 1_555 yes
RU1 S1 S2 RU2 -103.73(6) 1_555 1_555 1_555 1_555 yes
RU1 S2 RU2 CL1 25.84(6) 1_555 1_555 1_555 1_555 yes
RU1 S2 RU2 S1 -58.45(7) 1_555 1_555 1_555 1_555 yes
RU1 S2 RU2 P3 115.46(8) 1_555 1_555 1_555 1_555 yes
RU1 S2 RU2 P4 -148.55(7) 1_555 1_555 1_555 1_555 yes
RU1 S2 RU2 N2 -50.1(4) 1_555 1_555 1_555 1_555 yes
RU1 S2 S1 RU2 103.73(6) 1_555 1_555 1_555 1_555 yes
RU1 P1 O1 C1 64.1(7) 1_555 1_555 1_555 1_555 yes
RU1 P1 O2 C2 176.3(6) 1_555 1_555 1_555 1_555 yes
RU1 P1 O3 C3 51.6(7) 1_555 1_555 1_555 1_555 yes
RU1 P2 O4 C4 76.6(10) 1_555 1_555 1_555 1_555 yes
RU1 P2 O5 C5 171.7(6) 1_555 1_555 1_555 1_555 yes
RU1 P2 O6 C6 57.0(7) 1_555 1_555 1_555 1_555 yes
RU1 N1 C13 C14 -33(25) 1_555 1_555 1_555 1_555 yes
RU2 CL1 RU1 S1 -25.94(6) 1_555 1_555 1_555 1_555 yes
RU2 CL1 RU1 S2 24.34(6) 1_555 1_555 1_555 1_555 yes
RU2 CL1 RU1 P1 -132.14(7) 1_555 1_555 1_555 1_555 yes
RU2 CL1 RU1 P2 52.8(7) 1_555 1_555 1_555 1_555 yes
RU2 CL1 RU1 N1 132.1(2) 1_555 1_555 1_555 1_555 yes
RU2 S1 RU1 CL1 26.06(6) 1_555 1_555 1_555 1_555 yes
RU2 S1 RU1 S2 -58.39(7) 1_555 1_555 1_555 1_555 yes
RU2 S1 RU1 P1 116.86(7) 1_555 1_555 1_555 1_555 yes
RU2 S1 RU1 P2 -148.17(7) 1_555 1_555 1_555 1_555 yes
RU2 S1 RU1 N1 -54.7(5) 1_555 1_555 1_555 1_555 yes
RU2 S2 RU1 CL1 -26.08(7) 1_555 1_555 1_555 1_555 yes
RU2 S2 RU1 S1 64.76(7) 1_555 1_555 1_555 1_555 yes
RU2 S2 RU1 P1 53.5(2) 1_555 1_555 1_555 1_555 yes
RU2 S2 RU1 P2 156.72(7) 1_555 1_555 1_555 1_555 yes
RU2 S2 RU1 N1 -113.8(2) 1_555 1_555 1_555 1_555 yes
RU2 P3 O7 C7 50.7(8) 1_555 1_555 1_555 1_555 yes
RU2 P3 O8 C8 177.8(8) 1_555 1_555 1_555 1_555 yes
RU2 P3 O9 C9 62.4(8) 1_555 1_555 1_555 1_555 yes
RU2 P4 O10 C10 -175.3(8) 1_555 1_555 1_555 1_555 yes
RU2 P4 O11a O11b 119(1) 1_555 1_555 1_555 1_555 yes
RU2 P4 O11a C11 87(1) 1_555 1_555 1_555 1_555 yes
RU2 P4 O11b O11a -86(1) 1_555 1_555 1_555 1_555 yes
RU2 P4 O12a O12b 81(1) 1_555 1_555 1_555 1_555 yes
RU2 P4 O12a C12 34(1) 1_555 1_555 1_555 1_555 yes
RU2 N2 C15 C16 -37(32) 1_555 1_555 1_555 1_555 yes
ZN1 N3 C17 C18 155(23) 1_555 1_555 1_555 1_555 yes
CL1 RU1 S1 S2 84.45(8) 1_555 1_555 1_555 1_555 yes
CL1 RU1 S2 S1 -90.83(8) 1_555 1_555 1_555 1_555 yes
CL1 RU1 P1 O1 -80.7(3) 1_555 1_555 1_555 1_555 yes
CL1 RU1 P1 O2 159.3(3) 1_555 1_555 1_555 1_555 yes
CL1 RU1 P1 O3 35.9(3) 1_555 1_555 1_555 1_555 yes
CL1 RU1 P2 O4 112.0(7) 1_555 1_555 1_555 1_555 yes
CL1 RU1 P2 O5 -118.6(7) 1_555 1_555 1_555 1_555 yes
CL1 RU1 P2 O6 -1.7(8) 1_555 1_555 1_555 1_555 yes
CL1 RU1 N1 C13 -124(7) 1_555 1_555 1_555 1_555 yes
CL1 RU2 S1 S2 -90.81(8) 1_555 1_555 1_555 1_555 yes
CL1 RU2 S2 S1 84.28(8) 1_555 1_555 1_555 1_555 yes
CL1 RU2 P3 O7 34.3(3) 1_555 1_555 1_555 1_555 yes
CL1 RU2 P3 O8 160.0(3) 1_555 1_555 1_555 1_555 yes
CL1 RU2 P3 O9 -81.9(3) 1_555 1_555 1_555 1_555 yes
CL1 RU2 P4 O10 -2.6(10) 1_555 1_555 1_555 1_555 yes
CL1 RU2 P4 O11a 93.6(10) 1_555 1_555 1_555 1_555 yes
CL1 RU2 P4 O11b 142(1) 1_555 1_555 1_555 1_555 yes
CL1 RU2 P4 O12a -142(1) 1_555 1_555 1_555 1_555 yes
CL1 RU2 N2 C15 -51(6) 1_555 1_555 1_555 1_555 yes
CL2 ZN1 N3 C17 -151(4) 1_555 1_555 1_555 1_555 yes
CL3 ZN1 N3 C17 -28(4) 1_555 1_555 1_555 1_555 yes
CL4 ZN1 N3 C17 90(4) 1_555 1_555 1_555 1_555 yes
S1 RU1 P1 O1 -167.5(3) 1_555 1_555 1_555 1_555 yes
S1 RU1 P1 O2 72.5(3) 1_555 1_555 1_555 1_555 yes
S1 RU1 P1 O3 -50.9(3) 1_555 1_555 1_555 1_555 yes
S1 RU1 P2 O4 -169.5(3) 1_555 1_555 1_555 1_555 yes
S1 RU1 P2 O5 -40.1(2) 1_555 1_555 1_555 1_555 yes
S1 RU1 P2 O6 76.7(3) 1_555 1_555 1_555 1_555 yes
S1 RU1 N1 C13 -44(8) 1_555 1_555 1_555 1_555 yes
S1 RU2 P3 O7 -39.6(4) 1_555 1_555 1_555 1_555 yes
S1 RU2 P3 O8 86.1(4) 1_555 1_555 1_555 1_555 yes
S1 RU2 P3 O9 -155.8(3) 1_555 1_555 1_555 1_555 yes
S1 RU2 P4 O10 31.5(4) 1_555 1_555 1_555 1_555 yes
S1 RU2 P4 O11a 127.6(6) 1_555 1_555 1_555 1_555 yes
S1 RU2 P4 O11b 176.9(9) 1_555 1_555 1_555 1_555 yes
S1 RU2 P4 O12a -108.6(7) 1_555 1_555 1_555 1_555 yes
S1 RU2 N2 C15 30(6) 1_555 1_555 1_555 1_555 yes
S1 S2 RU1 P1 -11.3(2) 1_555 1_555 1_555 1_555 yes
S1 S2 RU1 P2 91.97(8) 1_555 1_555 1_555 1_555 yes
S1 S2 RU1 N1 -178.5(2) 1_555 1_555 1_555 1_555 yes
S1 S2 RU2 P3 173.91(9) 1_555 1_555 1_555 1_555 yes
S1 S2 RU2 P4 -90.10(9) 1_555 1_555 1_555 1_555 yes
S1 S2 RU2 N2 8.4(4) 1_555 1_555 1_555 1_555 yes
S2 RU1 P1 O1 -158.5(3) 1_555 1_555 1_555 1_555 yes
S2 RU1 P1 O2 81.5(3) 1_555 1_555 1_555 1_555 yes
S2 RU1 P1 O3 -41.9(3) 1_555 1_555 1_555 1_555 yes
S2 RU1 P2 O4 140.3(3) 1_555 1_555 1_555 1_555 yes
S2 RU1 P2 O5 -90.3(2) 1_555 1_555 1_555 1_555 yes
S2 RU1 P2 O6 26.6(3) 1_555 1_555 1_555 1_555 yes
S2 RU1 N1 C13 -41(7) 1_555 1_555 1_555 1_555 yes
S2 RU2 P3 O7 -52.0(3) 1_555 1_555 1_555 1_555 yes
S2 RU2 P3 O8 73.6(3) 1_555 1_555 1_555 1_555 yes
S2 RU2 P3 O9 -168.2(3) 1_555 1_555 1_555 1_555 yes
S2 RU2 P4 O10 81.7(4) 1_555 1_555 1_555 1_555 yes
S2 RU2 P4 O11a 177.9(6) 1_555 1_555 1_555 1_555 yes
S2 RU2 P4 O11b -132.9(9) 1_555 1_555 1_555 1_555 yes
S2 RU2 P4 O12a -58.3(7) 1_555 1_555 1_555 1_555 yes
S2 RU2 N2 C15 24(6) 1_555 1_555 1_555 1_555 yes
S2 S1 RU1 P1 175.25(8) 1_555 1_555 1_555 1_555 yes
S2 S1 RU1 P2 -89.78(8) 1_555 1_555 1_555 1_555 yes
S2 S1 RU1 N1 3.7(5) 1_555 1_555 1_555 1_555 yes
S2 S1 RU2 P3 -15.5(2) 1_555 1_555 1_555 1_555 yes
S2 S1 RU2 P4 92.36(9) 1_555 1_555 1_555 1_555 yes
S2 S1 RU2 N2 -176.4(2) 1_555 1_555 1_555 1_555 yes
P1 RU1 P2 O4 -63.0(3) 1_555 1_555 1_555 1_555 yes
P1 RU1 P2 O5 66.4(2) 1_555 1_555 1_555 1_555 yes
P1 RU1 P2 O6 -176.7(3) 1_555 1_555 1_555 1_555 yes
P1 RU1 N1 C13 144(7) 1_555 1_555 1_555 1_555 yes
P2 RU1 P1 O1 98.8(3) 1_555 1_555 1_555 1_555 yes
P2 RU1 P1 O2 -21.2(3) 1_555 1_555 1_555 1_555 yes
P2 RU1 P1 O3 -144.6(3) 1_555 1_555 1_555 1_555 yes
P2 RU1 N1 C13 50(7) 1_555 1_555 1_555 1_555 yes
P3 RU2 P4 O10 -169.7(4) 1_555 1_555 1_555 1_555 yes
P3 RU2 P4 O11a -73.6(6) 1_555 1_555 1_555 1_555 yes
P3 RU2 P4 O11b -24.3(9) 1_555 1_555 1_555 1_555 yes
P3 RU2 P4 O12a 50.2(7) 1_555 1_555 1_555 1_555 yes
P3 RU2 N2 C15 -142(6) 1_555 1_555 1_555 1_555 yes
P4 RU2 P3 O7 -146.9(3) 1_555 1_555 1_555 1_555 yes
P4 RU2 P3 O8 -21.3(3) 1_555 1_555 1_555 1_555 yes
P4 RU2 P3 O9 96.9(3) 1_555 1_555 1_555 1_555 yes
P4 RU2 N2 C15 123(6) 1_555 1_555 1_555 1_555 yes
P4 O11b O11a C11 149(1) 1_555 1_555 1_555 1_555 yes
O1 P1 RU1 N1 9.3(3) 1_555 1_555 1_555 1_555 yes
O1 P1 O2 C2 47.1(7) 1_555 1_555 1_555 1_555 yes
O1 P1 O3 C3 179.2(6) 1_555 1_555 1_555 1_555 yes
O2 P1 RU1 N1 -110.8(3) 1_555 1_555 1_555 1_555 yes
O2 P1 O1 C1 -168.8(6) 1_555 1_555 1_555 1_555 yes
O2 P1 O3 C3 -77.3(6) 1_555 1_555 1_555 1_555 yes
O3 P1 RU1 N1 125.9(3) 1_555 1_555 1_555 1_555 yes
O3 P1 O1 C1 -62.7(7) 1_555 1_555 1_555 1_555 yes
O3 P1 O2 C2 -53.6(7) 1_555 1_555 1_555 1_555 yes
O4 P2 RU1 N1 32.7(3) 1_555 1_555 1_555 1_555 yes
O4 P2 O5 C5 -53.0(7) 1_555 1_555 1_555 1_555 yes
O4 P2 O6 C6 -69.5(7) 1_555 1_555 1_555 1_555 yes
O5 P2 RU1 N1 162.1(3) 1_555 1_555 1_555 1_555 yes
O5 P2 O4 C4 -56(1) 1_555 1_555 1_555 1_555 yes
O5 P2 O6 C6 -177.9(6) 1_555 1_555 1_555 1_555 yes
O6 P2 RU1 N1 -81.0(3) 1_555 1_555 1_555 1_555 yes
O6 P2 O4 C4 -160.1(10) 1_555 1_555 1_555 1_555 yes
O6 P2 O5 C5 47.2(7) 1_555 1_555 1_555 1_555 yes
O7 P3 RU2 N2 121.9(4) 1_555 1_555 1_555 1_555 yes
O7 P3 O8 C8 -50.6(9) 1_555 1_555 1_555 1_555 yes
O7 P3 O9 C9 -64.1(8) 1_555 1_555 1_555 1_555 yes
O8 P3 RU2 N2 -112.5(4) 1_555 1_555 1_555 1_555 yes
O8 P3 O7 C7 -80.3(8) 1_555 1_555 1_555 1_555 yes
O8 P3 O9 C9 -170.8(7) 1_555 1_555 1_555 1_555 yes
O9 P3 RU2 N2 5.7(3) 1_555 1_555 1_555 1_555 yes
O9 P3 O7 C7 178.3(7) 1_555 1_555 1_555 1_555 yes
O9 P3 O8 C8 49.3(9) 1_555 1_555 1_555 1_555 yes
O10 P4 RU2 N2 -73.6(4) 1_555 1_555 1_555 1_555 yes
O10 P4 O11a O11b -129(1) 1_555 1_555 1_555 1_555 yes
O10 P4 O11a C11 -161(1) 1_555 1_555 1_555 1_555 yes
O10 P4 O11b O11a 58(1) 1_555 1_555 1_555 1_555 yes
O10 P4 O12a O12b -58(1) 1_555 1_555 1_555 1_555 yes
O10 P4 O12a C12 -105(1) 1_555 1_555 1_555 1_555 yes
O11a P4 RU2 N2 22.5(6) 1_555 1_555 1_555 1_555 yes
O11a P4 O10 C10 71(1) 1_555 1_555 1_555 1_555 yes
O11a P4 O12a O12b -149(1) 1_555 1_555 1_555 1_555 yes
O11a P4 O12a C12 163(1) 1_555 1_555 1_555 1_555 yes
O11a O11b P4 O12a 158(1) 1_555 1_555 1_555 1_555 yes
O11b P4 RU2 N2 71.7(10) 1_555 1_555 1_555 1_555 yes
O11b P4 O10 C10 34(1) 1_555 1_555 1_555 1_555 yes
O11b P4 O11a C11 -32(1) 1_555 1_555 1_555 1_555 yes
O11b P4 O12a O12b -164(1) 1_555 1_555 1_555 1_555 yes
O11b P4 O12a C12 148(1) 1_555 1_555 1_555 1_555 yes
O11b O11a P4 O12a -18(1) 1_555 1_555 1_555 1_555 yes
O12a P4 RU2 N2 146.3(7) 1_555 1_555 1_555 1_555 yes
O12a P4 O10 C10 -28(1) 1_555 1_555 1_555 1_555 yes
O12a P4 O11a C11 -50(1) 1_555 1_555 1_555 1_555 yes
