#------------------------------------------------------------------------------
#$Date: 2025-08-20 14:05:43 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301829 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/35/4063535.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_4063535
loop_
_publ_author_name
'Abernethy, Robyn J.'
'Hill, Anthony F.'
'Tshabang, Never'
'Willis, Anthony C.'
'Young, Rowan D.'
_publ_contact_author_address
;
Research School of Chemistry,
Australian National University,
Canberra, A. C. T. 0200, Australia
;
_publ_contact_author_email       ' willis@rsc.anu.edu.au '
_publ_contact_author_fax         ' 61 2 6125 0750 '
_publ_contact_author_name        ' Anthony F. Hill '
_publ_contact_author_phone       ' 61 2 6125 4109 '
_publ_section_title
;
 On the Nature of “RuCl(dmso)2{HB(mt)3}” (mt = methimazolyl)
;
_journal_coeditor_notes
;                                                                               
                                  ?                                             
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              488
_journal_page_last               492
_journal_paper_doi               10.1021/om8007426
_journal_techeditor_notes
;                                                                               
                                  ?                                             
;
_journal_volume                  28
_journal_year                    2009
_chemical_compound_source        local
_chemical_formula_moiety         'C16 H28 B Cl N6 O2 Ru S5, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C16.5 H29 B Cl2 N6 O2 Ru S5'
_chemical_formula_weight         686.57
_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
_audit_creation_date             08-06-02
_audit_creation_method           CRYSTALS_ver_12.85
_audit_update_record
;
2008-06-27 - Report on C16.50 H29 B1 Cl2 N6 O2 Ru1 S5
             by Anthony C. Willis
             for   Anthony F. Hill and Rowan Young

2008-06-27 - passes checkcif tests with minor warnings
;
_cell_angle_alpha                109.1434(13)
_cell_angle_beta                 93.297(2)
_cell_angle_gamma                98.6958(18)
_cell_formula_units_Z            2
_cell_length_a                   10.6309(2)
_cell_length_b                   10.7378(4)
_cell_length_c                   12.8683(4)
_cell_measurement_reflns_used    21588
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     1362.71(7)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       ' φ and ω scans with CCD '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.086
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30656
_diffrn_reflns_theta_full        27.487
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_min         2.557
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.182
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing, 1995 & 1997)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             698
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.18
_refine_diff_density_min         -1.25
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9333
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         6222
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.007001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 11.9 15.5 7.96 2.28 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1239
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1239
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                4319
_reflns_number_total             6226
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.60
_oxford_diffrn_Wilson_scale      23.37
_oxford_refine_ls_r_factor_ref   0.0770
_oxford_refine_ls_scale          0.22184(15)
_oxford_reflns_number_all        6222
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title '6021028 RY-1-51-1'
_cod_data_source_file            om8007426_si_001.cif
_cod_data_source_block           RY-1-51-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1362.72(7)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4063535
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Ru1 Ru 0.74939(4) 0.56629(4) 0.21627(3) 0.0164 1.0000 Uani . . . . . . .
Cl1 Cl 0.95345(14) 0.70147(15) 0.20974(12) 0.0345 1.0000 Uani . . . . . . .
Cl2 Cl 1.0000 1.0000 1.0000 0.1406 1.0000 Uani S . . . . . .
Cl3 Cl 1.0134(4) 0.8639(4) 0.7381(4) 0.0603 0.5 Uani . . . . . . .
S1 S 0.77971(13) 0.37755(13) 0.08732(11) 0.0245 1.0000 Uani . . . . . . .
S2 S 0.84926(13) 0.51231(14) 0.35297(11) 0.0225 1.0000 Uani . . . . . . .
S3 S 0.56535(16) 0.75517(17) 0.58567(14) 0.0382 1.0000 Uani . . . . . . .
S4 S 0.65789(16) 0.64609(15) 0.07818(12) 0.0308 1.0000 Uani . . . . . . .
S5 S 0.54784(13) 0.45234(14) 0.22974(13) 0.0277 1.0000 Uani . . . . . . .
O1 O 0.7205(5) 0.2502(4) 0.0991(4) 0.0462 1.0000 Uani . . . . . . .
O2 O 0.9708(5) 0.4640(7) 0.3344(4) 0.0616 1.0000 Uani . . . . . . .
N31 N 0.6959(5) 0.8826(5) 0.4578(4) 0.0268 1.0000 Uani . . . . . . .
N32 N 0.7580(6) 0.9670(5) 0.6353(4) 0.0397 1.0000 Uani . . . . . . .
N41 N 0.6506(5) 0.8651(5) 0.2606(4) 0.0295 1.0000 Uani . . . . . . .
N42 N 0.6284(6) 0.9001(5) 0.1037(4) 0.0372 1.0000 Uani . . . . . . .
N51 N 0.5073(4) 0.7111(5) 0.3301(4) 0.0270 1.0000 Uani . . . . . . .
N52 N 0.3363(4) 0.5551(6) 0.2910(4) 0.0321 1.0000 Uani . . . . . . .
C11 C 0.9435(6) 0.3682(7) 0.0727(5) 0.0371 1.0000 Uani . . . . . . .
C12 C 0.7257(8) 0.3671(8) -0.0493(5) 0.0475 1.0000 Uani . . . . . . .
C21 C 0.7549(9) 0.4003(10) 0.4035(8) 0.0781 1.0000 Uani . . . . . . .
C22 C 0.8834(8) 0.6529(7) 0.4765(5) 0.0494 1.0000 Uani . . . . . . .
C31 C 0.6705(6) 0.8687(6) 0.5572(5) 0.0299 1.0000 Uani . . . . . . .
C32 C 0.8044(6) 0.9841(6) 0.4771(5) 0.0302 1.0000 Uani . . . . . . .
C33 C 0.8408(7) 1.0354(7) 0.5845(5) 0.0402 1.0000 Uani . . . . . . .
C34 C 0.7601(10) 0.9929(10) 0.7534(6) 0.0747 1.0000 Uani . . . . . . .
C41 C 0.6486(6) 0.8079(6) 0.1503(5) 0.0294 1.0000 Uani . . . . . . .
C42 C 0.6250(7) 0.9939(6) 0.2814(6) 0.0364 1.0000 Uani . . . . . . .
C43 C 0.6114(7) 1.0157(7) 0.1855(6) 0.0412 1.0000 Uani . . . . . . .
C44 C 0.6238(8) 0.8798(7) -0.0146(6) 0.0473 1.0000 Uani . . . . . . .
C51 C 0.4647(5) 0.5776(6) 0.2858(4) 0.0251 1.0000 Uani . . . . . . .
C52 C 0.4017(6) 0.7716(7) 0.3617(5) 0.0359 1.0000 Uani . . . . . . .
C53 C 0.2975(6) 0.6762(7) 0.3369(5) 0.0389 1.0000 Uani . . . . . . .
C54 C 0.2555(6) 0.4230(7) 0.2499(6) 0.0433 1.0000 Uani . . . . . . .
C99 C 1.0835(15) 0.9730(17) 0.8650(15) 0.0561 0.5 Uani . . . . . . .
B1 B 0.6439(6) 0.7861(6) 0.3413(5) 0.0215 1.0000 Uani . . . . . . .
H1 H 0.718(5) 0.718(6) 0.322(5) 0.0200 1.0000 Uiso . . . . . . .
H111 H 0.9873 0.4502 0.0674 0.0570 1.0000 Uiso R . . . . . .
H112 H 0.9813 0.3537 0.1365 0.0571 1.0000 Uiso R . . . . . .
H113 H 0.9493 0.2951 0.0073 0.0570 1.0000 Uiso R . . . . . .
H121 H 0.7709 0.4420 -0.0649 0.0659 1.0000 Uiso R . . . . . .
H122 H 0.7407 0.2849 -0.1012 0.0660 1.0000 Uiso R . . . . . .
H123 H 0.6356 0.3692 -0.0534 0.0659 1.0000 Uiso R . . . . . .
H211 H 0.6792 0.4339 0.4271 0.1200 1.0000 Uiso R . . . . . .
H212 H 0.8036 0.3915 0.4650 0.1198 1.0000 Uiso R . . . . . .
H213 H 0.7314 0.3149 0.3462 0.1200 1.0000 Uiso R . . . . . .
H221 H 0.8049 0.6794 0.5012 0.0712 1.0000 Uiso R . . . . . .
H222 H 0.9286 0.6295 0.5320 0.0709 1.0000 Uiso R . . . . . .
H223 H 0.9354 0.7249 0.4617 0.0710 1.0000 Uiso R . . . . . .
H321 H 0.8430 1.0102 0.4229 0.0360 1.0000 Uiso R . . . . . .
H331 H 0.9091 1.1042 0.6203 0.0451 1.0000 Uiso R . . . . . .
H341 H 0.8314 1.0613 0.7922 0.0970 1.0000 Uiso R . . . . . .
H342 H 0.7680 0.9133 0.7690 0.0968 1.0000 Uiso R . . . . . .
H343 H 0.6824 1.0212 0.7779 0.0971 1.0000 Uiso R . . . . . .
H421 H 0.6187 1.0543 0.3505 0.0450 1.0000 Uiso R . . . . . .
H431 H 0.5939 1.0931 0.1751 0.0540 1.0000 Uiso R . . . . . .
H441 H 0.6304 0.9644 -0.0254 0.0749 1.0000 Uiso R . . . . . .
H442 H 0.6939 0.8384 -0.0430 0.0750 1.0000 Uiso R . . . . . .
H443 H 0.5450 0.8228 -0.0524 0.0750 1.0000 Uiso R . . . . . .
H521 H 0.4043 0.8630 0.3940 0.0439 1.0000 Uiso R . . . . . .
H531 H 0.2143 0.6886 0.3484 0.0481 1.0000 Uiso R . . . . . .
H541 H 0.1705 0.4317 0.2679 0.0630 1.0000 Uiso R . . . . . .
H542 H 0.2884 0.3662 0.2843 0.0630 1.0000 Uiso R . . . . . .
H543 H 0.2554 0.3865 0.1710 0.0630 1.0000 Uiso R . . . . . .
H991 H 1.1637 0.9455 0.8790 0.0680 0.5 Uiso R . . . . . .
H992 H 1.1000 1.0598 0.8557 0.0680 0.5 Uiso R . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720 0.8669
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ru -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928
5.3787 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 . Ru1 . S1 . 95.94(5) yes
Cl1 . Ru1 . S2 . 87.91(5) yes
S1 . Ru1 . S2 . 91.42(5) yes
Cl1 . Ru1 . S4 . 87.08(6) yes
S1 . Ru1 . S4 . 92.27(5) yes
S2 . Ru1 . S4 . 174.06(6) yes
Cl1 . Ru1 . S5 . 175.46(6) yes
S1 . Ru1 . S5 . 88.41(5) yes
S2 . Ru1 . S5 . 93.29(5) yes
S4 . Ru1 . S5 . 91.46(6) yes
Cl1 . Ru1 . B1 . 94.80(13) yes
S1 . Ru1 . B1 . 163.71(13) yes
S2 . Ru1 . B1 . 101.19(12) yes
S4 . Ru1 . B1 . 76.07(12) yes
S5 . Ru1 . B1 . 80.67(13) yes
Cl1 . Ru1 . H1 . 86.4(18) no
S1 . Ru1 . H1 . 177.6(18) no
S2 . Ru1 . H1 . 89.1(18) no
S4 . Ru1 . H1 . 87.4(18) no
S5 . Ru1 . H1 . 89.3(18) no
B1 . Ru1 . H1 . 14.5(18) no
Ru1 . S1 . O1 . 116.7(2) yes
Ru1 . S1 . C11 . 113.8(2) yes
O1 . S1 . C11 . 106.4(3) yes
Ru1 . S1 . C12 . 112.7(2) yes
O1 . S1 . C12 . 106.0(3) yes
C11 . S1 . C12 . 99.7(3) yes
Ru1 . S2 . O2 . 118.3(2) yes
Ru1 . S2 . C21 . 116.0(3) yes
O2 . S2 . C21 . 106.1(5) yes
Ru1 . S2 . C22 . 110.2(2) yes
O2 . S2 . C22 . 105.3(4) yes
C21 . S2 . C22 . 98.7(5) yes
Ru1 . S4 . C41 . 104.0(2) yes
Ru1 . S5 . C51 . 103.82(19) yes
C31 . N31 . C32 . 108.5(5) yes
C31 . N31 . B1 . 127.9(5) yes
C32 . N31 . B1 . 121.9(5) yes
C31 . N32 . C33 . 110.3(5) yes
C31 . N32 . C34 . 123.4(6) yes
C33 . N32 . C34 . 126.3(6) yes
C41 . N41 . C42 . 107.7(5) yes
C41 . N41 . B1 . 123.7(5) yes
C42 . N41 . B1 . 126.5(5) yes
C41 . N42 . C43 . 109.2(5) yes
C41 . N42 . C44 . 125.2(6) yes
C43 . N42 . C44 . 125.7(5) yes
C51 . N51 . C52 . 107.5(5) yes
C51 . N51 . B1 . 127.5(5) yes
C52 . N51 . B1 . 124.9(5) yes
C51 . N52 . C53 . 108.9(5) yes
C51 . N52 . C54 . 124.1(5) yes
C53 . N52 . C54 . 127.0(5) yes
S1 . C11 . H111 . 109.8 no
S1 . C11 . H112 . 108.8 no
H111 . C11 . H112 . 109.6 no
S1 . C11 . H113 . 109.3 no
H111 . C11 . H113 . 109.7 no
H112 . C11 . H113 . 109.7 no
S1 . C12 . H121 . 109.3 no
S1 . C12 . H122 . 109.5 no
H121 . C12 . H122 . 110.1 no
S1 . C12 . H123 . 108.4 no
H121 . C12 . H123 . 109.7 no
H122 . C12 . H123 . 109.9 no
S2 . C21 . H211 . 109.8 no
S2 . C21 . H212 . 108.9 no
H211 . C21 . H212 . 109.5 no
S2 . C21 . H213 . 109.5 no
H211 . C21 . H213 . 109.4 no
H212 . C21 . H213 . 109.6 no
S2 . C22 . H221 . 109.6 no
S2 . C22 . H222 . 109.0 no
H221 . C22 . H222 . 109.9 no
S2 . C22 . H223 . 108.6 no
H221 . C22 . H223 . 109.8 no
H222 . C22 . H223 . 110.0 no
N32 . C31 . N31 . 105.2(5) yes
N32 . C31 . S3 . 124.1(5) yes
N31 . C31 . S3 . 130.6(5) yes
N31 . C32 . C33 . 108.6(5) yes
N31 . C32 . H321 . 125.3 no
C33 . C32 . H321 . 126.1 no
N32 . C33 . C32 . 107.3(5) yes
N32 . C33 . H331 . 125.8 no
C32 . C33 . H331 . 126.9 no
N32 . C34 . H341 . 109.7 no
N32 . C34 . H342 . 109.8 no
H341 . C34 . H342 . 108.9 no
N32 . C34 . H343 . 109.8 no
H341 . C34 . H343 . 109.5 no
H342 . C34 . H343 . 109.1 no
S4 . C41 . N42 . 124.6(5) yes
S4 . C41 . N41 . 127.6(4) yes
N42 . C41 . N41 . 107.7(5) yes
N41 . C42 . C43 . 108.6(6) yes
N41 . C42 . H421 . 125.5 no
C43 . C42 . H421 . 125.9 no
N42 . C43 . C42 . 106.8(5) yes
N42 . C43 . H431 . 126.3 no
C42 . C43 . H431 . 126.9 no
N42 . C44 . H441 . 109.6 no
N42 . C44 . H442 . 109.1 no
H441 . C44 . H442 . 109.3 no
N42 . C44 . H443 . 109.5 no
H441 . C44 . H443 . 110.0 no
H442 . C44 . H443 . 109.4 no
S5 . C51 . N52 . 123.0(5) yes
S5 . C51 . N51 . 129.3(4) yes
N52 . C51 . N51 . 107.7(5) yes
N51 . C52 . C53 . 108.6(6) yes
N51 . C52 . H521 . 125.3 no
C53 . C52 . H521 . 126.1 no
N52 . C53 . C52 . 107.3(5) yes
N52 . C53 . H531 . 126.1 no
C52 . C53 . H531 . 126.6 no
N52 . C54 . H541 . 108.8 no
N52 . C54 . H542 . 109.3 no
H541 . C54 . H542 . 109.7 no
N52 . C54 . H543 . 108.9 no
H541 . C54 . H543 . 110.1 no
H542 . C54 . H543 . 110.0 no
Cl2 . C99 . Cl3 . 123.1(9) yes
Cl2 . C99 . H991 . 106.2 no
Cl3 . C99 . H991 . 106.3 no
Cl2 . C99 . H992 . 105.9 no
Cl3 . C99 . H992 . 104.9 no
H991 . C99 . H992 . 110.1 no
N41 . B1 . N31 . 108.8(4) yes
N41 . B1 . N51 . 108.9(4) yes
N31 . B1 . N51 . 114.9(5) yes
N41 . B1 . Ru1 . 98.7(3) yes
N31 . B1 . Ru1 . 126.4(4) yes
N51 . B1 . Ru1 . 97.2(3) yes
N41 . B1 . H1 . 108(3) no
N31 . B1 . H1 . 103(3) no
N51 . B1 . H1 . 114(3) no
Ru1 . H1 . B1 . 142(4) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 . Cl1 . 2.4431(14) yes
Ru1 . S1 . 2.2401(14) yes
Ru1 . S2 . 2.2798(14) yes
Ru1 . S4 . 2.4271(15) yes
Ru1 . S5 . 2.3467(14) yes
Ru1 . B1 . 2.817(6) yes
Ru1 . H1 . 1.84(6) no
Cl2 . C99 . 1.953(18) yes
Cl3 . C99 . 1.713(18) yes
S1 . O1 . 1.476(4) yes
S1 . C11 . 1.776(6) yes
S1 . C12 . 1.780(7) yes
S2 . O2 . 1.468(5) yes
S2 . C21 . 1.760(7) yes
S2 . C22 . 1.770(6) yes
S3 . C31 . 1.673(6) yes
S4 . C41 . 1.701(6) yes
S5 . C51 . 1.705(6) yes
N31 . C31 . 1.373(7) yes
N31 . C32 . 1.410(7) yes
N31 . B1 . 1.530(7) yes
N32 . C31 . 1.375(8) yes
N32 . C33 . 1.388(8) yes
N32 . C34 . 1.451(9) yes
N41 . C41 . 1.346(8) yes
N41 . C42 . 1.392(7) yes
N41 . B1 . 1.540(7) yes
N42 . C41 . 1.351(7) yes
N42 . C43 . 1.383(9) yes
N42 . C44 . 1.462(8) yes
N51 . C51 . 1.350(7) yes
N51 . C52 . 1.395(7) yes
N51 . B1 . 1.525(7) yes
N52 . C51 . 1.359(7) yes
N52 . C53 . 1.377(9) yes
N52 . C54 . 1.455(8) yes
C11 . H111 . 0.957 no
C11 . H112 . 0.961 no
C11 . H113 . 0.957 no
C12 . H121 . 0.959 no
C12 . H122 . 0.959 no
C12 . H123 . 0.960 no
C21 . H211 . 0.956 no
C21 . H212 . 0.960 no
C21 . H213 . 0.956 no
C22 . H221 . 0.959 no
C22 . H222 . 0.959 no
C22 . H223 . 0.959 no
C32 . C33 . 1.319(9) yes
C32 . H321 . 0.928 no
C33 . H331 . 0.928 no
C34 . H341 . 0.954 no
C34 . H342 . 0.954 no
C34 . H343 . 0.958 no
C42 . C43 . 1.334(9) yes
C42 . H421 . 0.926 no
C43 . H431 . 0.928 no
C44 . H441 . 0.956 no
C44 . H442 . 0.955 no
C44 . H443 . 0.957 no
C52 . C53 . 1.334(10) yes
C52 . H521 . 0.928 no
C53 . H531 . 0.927 no
C54 . H541 . 0.956 no
C54 . H542 . 0.956 no
C54 . H543 . 0.961 no
C99 . H991 . 0.970 no
C99 . H992 . 0.969 no
B1 . H1 . 1.14(6) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139097120
