#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/35/4063534.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_4063534
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         ' C44 H43 B N4 P2 Ru S2, 2(C H2 Cl2) '
_chemical_formula_sum            'C46 H47 B Cl4 N4 P2 Ru S2'
_chemical_formula_weight         1035.67
_chemical_name_systematic
; 
? 
;
_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             05-14-09
_audit_creation_method           CRYSTALS_ver_12-03-99
_audit_update_record
;
2005-09-15 - Report on C92 H94 B2 Cl8 N8 P4 Ru2 S4
             by Anthony C. Willis
             for   Anthony F. Hill and Robyn Abernethy

2005-09-15 - passes checkcif tests with minor warnings
2008-06-26 - prepare paper
;
_cell_angle_alpha                105.8160(6)
_cell_angle_beta                 100.3594(6)
_cell_angle_gamma                109.6253(5)
_cell_formula_units_Z            4
_cell_length_a                   13.6077(1)
_cell_length_b                   19.4945(2)
_cell_length_c                   20.7775(2)
_cell_measurement_reflns_used    83846
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     4765.84(8)
_computing_cell_refinement
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_data_collection
; 
 COLLECT (Nonius BV, 1997) 
;
_computing_data_reduction
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_molecular_graphics
; 
ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997)
;
_computing_publication_material
; 
 CRYSTALS (Watkin et al 2003) 
;
_computing_structure_refinement
; 
 CRYSTALS (Watkin et al 2003) 
;
_computing_structure_solution
; 
 SIR92 (Altomare et al, 1994) 
;
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
; 
Nonius Kappa CCD 
;
_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  0.03
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            104738
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.470
_diffrn_reflns_theta_min         2.562
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
_exptl_crystal_colour            ' yellow '
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.42
_refine_diff_density_min         -1.01
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0713
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1135
_refine_ls_number_reflns         15857
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.033096
_refine_ls_structure_factor_coef F
_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: 
 1.81 0.613 1.41 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0571
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0508
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              24
_reflns_limit_k_min              -25
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                15857
_reflns_number_total             21781
_reflns_threshold_expression     I>3.00σ(I)
_cod_data_source_file            om8007426_si_001.cif
_cod_data_source_block           rja16
_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4765.85(8)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C46 H47 B Cl4 N4 P2 Ru S2 '
_cod_database_code               4063534
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
_atom_site_attached_hydrogens
Ru1 Ru 0.407283(17) 0.211630(11) 0.198844(10) 0.0236 1.0000 Uani D . . . . .
Ru2 Ru 0.800555(17) 0.249241(12) 0.679575(11) 0.0249 1.0000 Uani D . . . . .
Cl11 Cl 0.55623(18) 0.36296(16) 0.69053(18) 0.1482 1.0000 Uani . U . . . .
Cl12 Cl 0.3834(2) 0.21688(19) 0.60645(17) 0.1643 1.0000 Uani . U . . . .
Cl21 Cl 0.1769(2) 0.36561(13) 0.49709(11) 0.1279 1.0000 Uani . U . . . .
Cl22 Cl 0.23448(19) 0.23228(14) 0.45571(10) 0.1161 1.0000 Uani . U . . . .
Cl31 Cl 0.4192(6) 0.3367(4) 0.8566(3) 0.1635 0.625(4) Uani D U P . . .
Cl32 Cl 0.4824(7) 0.2162(4) 0.8629(3) 0.1813 0.625(4) Uani D U P . . .
Cl33 Cl 0.4685(15) 0.3758(7) 0.8989(8) 0.2247 0.375(4) Uani D U P . . .
Cl34 Cl 0.3929(13) 0.2077(7) 0.8289(5) 0.2298 0.375(4) Uani D U P . . .
Cl41 Cl 0.2942(4) 0.0269(3) 0.7288(4) 0.1878 0.625(4) Uani D . P . . .
Cl42 Cl 0.1207(4) 0.0638(2) 0.6684(3) 0.1604 0.625(4) Uani D . P . . .
Cl51 Cl 0.0368(16) 0.0641(12) 0.5124(15) 0.2987 0.375(4) Uani D U P . . .
Cl52 Cl -0.0710(10) -0.0734(8) 0.5190(11) 0.2351 0.375(4) Uani D U P . . .
S11 S 0.44207(6) 0.22204(4) 0.32111(3) 0.0300 1.0000 Uani D . . . . .
S12 S 0.52192(6) 0.14047(4) 0.18728(4) 0.0335 1.0000 Uani D . . . . .
S21 S 0.66990(6) 0.18230(4) 0.73125(4) 0.0343 1.0000 Uani D . . . . .
S22 S 0.65605(6) 0.19043(5) 0.57088(4) 0.0378 1.0000 Uani D . . . . .
P11 P 0.28730(6) 0.26567(4) 0.22490(3) 0.0250 1.0000 Uani D . . . . .
P12 P 0.37635(6) 0.19611(4) 0.08328(3) 0.0273 1.0000 Uani D . . . . .
P21 P 0.91248(6) 0.30515(4) 0.79208(4) 0.0286 1.0000 Uani D . . . . .
P22 P 0.91185(6) 0.31637(4) 0.62769(3) 0.0258 1.0000 Uani D . . . . .
N111 N 0.5970(2) 0.34219(15) 0.43441(13) 0.0348 1.0000 Uani . . . . . .
N112 N 0.6193(2) 0.35200(14) 0.33536(13) 0.0319 1.0000 Uani D . . . . .
N121 N 0.7378(2) 0.19836(18) 0.19487(16) 0.0437 1.0000 Uani . . . . . .
N122 N 0.6800(2) 0.28908(15) 0.23371(13) 0.0334 1.0000 Uani D . . . . .
N211 N 0.6411(2) 0.04649(15) 0.75316(14) 0.0382 1.0000 Uani . . . . . .
N212 N 0.7440(2) 0.06892(14) 0.68503(13) 0.0324 1.0000 Uani D . . . . .
N221 N 0.5986(3) 0.05197(19) 0.46710(14) 0.0498 1.0000 Uani . . . . . .
N222 N 0.7217(2) 0.07023(15) 0.56078(13) 0.0371 1.0000 Uani D . . . . .
C10 C 0.5025(6) 0.2662(5) 0.6748(4) 0.1125 1.0000 Uani . U . . . .
C20 C 0.1751(8) 0.2823(6) 0.5062(5) 0.1288 1.0000 Uani . U . . . .
C30 C 0.4650(9) 0.2934(5) 0.9056(4) 0.1525 1.0000 Uani D U . . . .
C40 C 0.2571(9) 0.0893(11) 0.6975(15) 0.230(11) 0.625(4) Uiso D . P . . .
C50 C 0.035(3) 0.0137(14) 0.5669(15) 0.217(17) 0.375(4) Uiso D . P . . .
C111 C 0.5556(2) 0.30697(16) 0.36358(14) 0.0301 1.0000 Uani . . . . . .
C112 C 0.5527(3) 0.3111(2) 0.48393(16) 0.0468 1.0000 Uani . . . . . .
C113 C 0.6877(3) 0.41095(19) 0.45091(17) 0.0421 1.0000 Uani . . . . . .
C114 C 0.7006(3) 0.41718(18) 0.38983(18) 0.0407 1.0000 Uani . . . . . .
C121 C 0.6484(3) 0.21091(18) 0.20601(16) 0.0333 1.0000 Uani . . . . . .
C122 C 0.7374(4) 0.1220(3) 0.1634(2) 0.0550 1.0000 Uani . . . . . .
C123 C 0.8249(3) 0.2688(2) 0.2155(2) 0.0486 1.0000 Uani . . . . . .
C124 C 0.7901(3) 0.3250(2) 0.23954(19) 0.0438 1.0000 Uani . . . . . .
C131 C 0.3561(2) 0.36064(16) 0.29752(15) 0.0303 1.0000 Uani . . . . . .
C132 C 0.4351(3) 0.42043(18) 0.28770(19) 0.0411 1.0000 Uani . . . . . .
C133 C 0.4926(3) 0.49325(19) 0.3412(2) 0.0515 1.0000 Uani . . . . . .
C134 C 0.4713(3) 0.5067(2) 0.4041(2) 0.0516 1.0000 Uani . . . . . .
C135 C 0.3948(3) 0.4479(2) 0.41553(18) 0.0500 1.0000 Uani . . . . . .
C136 C 0.3370(3) 0.37439(19) 0.36267(15) 0.0364 1.0000 Uani . . . . . .
C141 C 0.1958(2) 0.28720(17) 0.16298(14) 0.0308 1.0000 Uani . . . . . .
C142 C 0.1107(3) 0.2229(2) 0.10937(17) 0.0424 1.0000 Uani . . . . . .
C143 C 0.0302(4) 0.2330(3) 0.0672(2) 0.0583 1.0000 Uani . . . . . .
C144 C 0.0334(4) 0.3065(3) 0.0760(2) 0.0654 1.0000 Uani . . . . . .
C145 C 0.1181(4) 0.3704(3) 0.1268(2) 0.0601 1.0000 Uani . . . . . .
C146 C 0.1995(3) 0.3614(2) 0.17041(18) 0.0441 1.0000 Uani . . . . . .
C151 C 0.1766(2) 0.21016(16) 0.25496(14) 0.0290 1.0000 Uani . . . . . .
C152 C 0.1592(2) 0.13565(17) 0.25522(16) 0.0332 1.0000 Uani . . . . . .
C153 C 0.0724(3) 0.09410(19) 0.27468(17) 0.0393 1.0000 Uani . . . . . .
C154 C 0.0021(3) 0.1262(2) 0.29495(18) 0.0404 1.0000 Uani . . . . . .
C155 C 0.0173(3) 0.2007(2) 0.29560(18) 0.0420 1.0000 Uani . . . . . .
C156 C 0.1028(3) 0.24173(19) 0.27498(17) 0.0358 1.0000 Uani . . . . . .
C161 C 0.4899(3) 0.18802(18) 0.04722(15) 0.0337 1.0000 Uani . . . . . .
C162 C 0.5816(3) 0.2530(2) 0.0573(2) 0.0512 1.0000 Uani . . . . . .
C163 C 0.6698(4) 0.2468(3) 0.0346(3) 0.0627 1.0000 Uani . . . . . .
C164 C 0.6654(4) 0.1736(3) 0.0008(2) 0.0585 1.0000 Uani . . . . . .
C165 C 0.5758(4) 0.1088(2) -0.0093(2) 0.0524 1.0000 Uani . . . . . .
C166 C 0.4883(3) 0.1155(2) 0.01422(19) 0.0427 1.0000 Uani . . . . . .
C171 C 0.3577(3) 0.27684(18) 0.06032(15) 0.0338 1.0000 Uani . . . . . .
C172 C 0.4361(3) 0.35348(19) 0.10005(18) 0.0415 1.0000 Uani . . . . . .
C173 C 0.4253(4) 0.4167(2) 0.0863(2) 0.0606 1.0000 Uani . . . . . .
C174 C 0.3367(5) 0.4057(3) 0.0343(2) 0.0725 1.0000 Uani . . . . . .
C175 C 0.2566(5) 0.3313(3) -0.0031(2) 0.0645 1.0000 Uani . . . . . .
C176 C 0.2667(3) 0.2669(2) 0.00894(18) 0.0469 1.0000 Uani . . . . . .
C181 C 0.2628(2) 0.10886(17) 0.01535(15) 0.0330 1.0000 Uani . . . . . .
C182 C 0.1905(2) 0.05364(19) 0.03345(16) 0.0375 1.0000 Uani . . . . . .
C183 C 0.1081(3) -0.0143(2) -0.01859(19) 0.0463 1.0000 Uani . . . . . .
C184 C 0.0985(3) -0.0265(2) -0.08816(19) 0.0474 1.0000 Uani . . . . . .
C185 C 0.1704(3) 0.0283(2) -0.10712(17) 0.0448 1.0000 Uani . . . . . .
C186 C 0.2519(3) 0.09536(19) -0.05582(16) 0.0400 1.0000 Uani . . . . . .
C211 C 0.6855(2) 0.09728(16) 0.72197(14) 0.0310 1.0000 Uani . . . . . .
C212 C 0.5761(4) 0.0583(2) 0.7998(2) 0.0617 1.0000 Uani . . . . . .
C213 C 0.6715(3) -0.01526(18) 0.73488(18) 0.0436 1.0000 Uani . . . . . .
C214 C 0.7340(3) -0.00157(18) 0.69291(18) 0.0424 1.0000 Uani . . . . . .
C221 C 0.6598(2) 0.10263(19) 0.53331(15) 0.0367 1.0000 Uani . . . . . .
C222 C 0.5272(3) 0.0692(3) 0.4181(2) 0.0651 1.0000 Uani . . . . . .
C223 C 0.6207(4) -0.0130(2) 0.45322(19) 0.0587 1.0000 Uani . . . . . .
C224 C 0.6977(4) -0.0020(2) 0.5106(2) 0.0527 1.0000 Uani . . . . . .
C231 C 0.9398(2) 0.23263(16) 0.82514(14) 0.0314 1.0000 Uani . . . . . .
C232 C 1.0095(3) 0.19989(19) 0.80129(17) 0.0389 1.0000 Uani . . . . . .
C233 C 1.0226(3) 0.1395(2) 0.8206(2) 0.0505 1.0000 Uani . . . . . .
C234 C 0.9625(4) 0.1091(2) 0.8610(2) 0.0532 1.0000 Uani . . . . . .
C235 C 0.8900(3) 0.1379(2) 0.88175(18) 0.0442 1.0000 Uani . . . . . .
C236 C 0.8796(3) 0.20055(18) 0.86512(15) 0.0363 1.0000 Uani . . . . . .
C241 C 1.0475(3) 0.38762(17) 0.82070(15) 0.0370 1.0000 Uani . . . . . .
C242 C 1.0440(4) 0.45795(19) 0.81696(17) 0.0473 1.0000 Uani . . . . . .
C243 C 1.1416(5) 0.5253(2) 0.8404(2) 0.0627 1.0000 Uani . . . . . .
C244 C 1.2407(4) 0.5223(2) 0.8662(2) 0.0664 1.0000 Uani . . . . . .
C245 C 1.2442(3) 0.4543(3) 0.8696(2) 0.0614 1.0000 Uani . . . . . .
C246 C 1.1478(3) 0.3867(2) 0.84704(17) 0.0449 1.0000 Uani . . . . . .
C251 C 0.8623(3) 0.35366(17) 0.86023(16) 0.0389 1.0000 Uani . . . . . .
C252 C 0.7751(4) 0.3732(2) 0.8420(2) 0.0507 1.0000 Uani . . . . . .
C253 C 0.7442(5) 0.4165(3) 0.8935(3) 0.0726 1.0000 Uani . . . . . .
C254 C 0.8016(5) 0.4395(3) 0.9642(3) 0.0753 1.0000 Uani . . . . . .
C255 C 0.8865(4) 0.4200(2) 0.9821(2) 0.0620 1.0000 Uani . . . . . .
C256 C 0.9191(4) 0.3780(2) 0.93090(18) 0.0490 1.0000 Uani . . . . . .
C261 C 0.8765(2) 0.26551(17) 0.53140(15) 0.0312 1.0000 Uani . . . . . .
C262 C 0.8898(3) 0.1969(2) 0.50518(17) 0.0408 1.0000 Uani . . . . . .
C263 C 0.8521(3) 0.1527(2) 0.43372(19) 0.0511 1.0000 Uani . . . . . .
C264 C 0.8003(3) 0.1781(2) 0.38695(18) 0.0510 1.0000 Uani . . . . . .
C265 C 0.7853(3) 0.2459(3) 0.41184(18) 0.0520 1.0000 Uani . . . . . .
C266 C 0.8225(3) 0.2889(2) 0.48360(16) 0.0429 1.0000 Uani . . . . . .
C271 C 1.0575(2) 0.33356(17) 0.65749(14) 0.0297 1.0000 Uani . . . . . .
C272 C 1.0813(2) 0.27003(18) 0.66093(16) 0.0342 1.0000 Uani . . . . . .
C273 C 1.1889(3) 0.2787(2) 0.68428(19) 0.0427 1.0000 Uani . . . . . .
C274 C 1.2745(3) 0.3520(2) 0.7059(2) 0.0455 1.0000 Uani . . . . . .
C275 C 1.2520(3) 0.4153(2) 0.70519(18) 0.0433 1.0000 Uani . . . . . .
C276 C 1.1448(2) 0.40688(18) 0.68126(15) 0.0342 1.0000 Uani . . . . . .
C281 C 0.9189(2) 0.41307(16) 0.62890(14) 0.0301 1.0000 Uani . . . . . .
C282 C 0.8574(3) 0.44660(18) 0.66250(17) 0.0381 1.0000 Uani . . . . . .
C283 C 0.8606(4) 0.5189(2) 0.6624(2) 0.0501 1.0000 Uani . . . . . .
C284 C 0.9255(3) 0.55855(19) 0.62860(19) 0.0478 1.0000 Uani . . . . . .
C285 C 0.9858(3) 0.52536(19) 0.59425(18) 0.0422 1.0000 Uani . . . . . .
C286 C 0.9828(3) 0.45347(18) 0.59375(17) 0.0369 1.0000 Uani . . . . . .
B1 B 0.6115(3) 0.33525(18) 0.25710(17) 0.0310 1.0000 Uani D . . . . .
B2 B 0.8024(3) 0.10164(19) 0.63562(18) 0.0322 1.0000 Uani D . . . . .
H1 H 0.3114(18) 0.1311(12) 0.1775(14) 0.0400 1.0000 Uiso D . . . . .
H2 H 0.762(2) 0.3165(13) 0.6963(14) 0.0400 1.0000 Uiso D . . . . .
H11 H 0.5177(15) 0.3024(16) 0.2214(12) 0.0363 1.0000 Uiso D . . . . .
H12 H 0.647(2) 0.3950(12) 0.2501(14) 0.0363 1.0000 Uiso D . . . . .
H21 H 0.845(2) 0.1713(11) 0.6587(13) 0.0380 1.0000 Uiso D . . . . .
H22 H 0.872(2) 0.0812(17) 0.6322(13) 0.0380 1.0000 Uiso D . . . . .
H101 H 0.4869 0.2579 0.7180 0.1677 1.0000 Uiso R . . . . .
H102 H 0.5570 0.2447 0.6633 0.1677 1.0000 Uiso R . . . . .
H201 H 0.2139 0.2953 0.5564 0.1836 1.0000 Uiso R . . . . .
H202 H 0.0968 0.2463 0.4948 0.1836 1.0000 Uiso R . . . . .
H301 H 0.5364 0.3324 0.9406 0.2304 0.6200 Uiso R . . . . .
H302 H 0.4105 0.2763 0.9306 0.2304 0.6200 Uiso R . . . . .
H303 H 0.4286 0.2850 0.9422 0.2304 0.3800 Uiso R . . . . .
H304 H 0.5421 0.2990 0.9214 0.2304 0.3800 Uiso R . . . . .
H401 H 0.2901 0.1417 0.7359 0.2733 0.625 Uiso R . . . . .
H402 H 0.2875 0.0930 0.6576 0.2733 0.625 Uiso R . . . . .
H501 H 0.023 0.0399 0.6115 0.2582 0.375 Uiso R . . . . .
H502 H 0.105 0.0069 0.5780 0.2582 0.375 Uiso R . . . . .
H1121 H 0.5972 0.3475 0.53284 0.0547 1.0000 Uiso R . . . . .
H1122 H 0.5552 0.2589 0.47682 0.0547 1.0000 Uiso R . . . . .
H1123 H 0.4752 0.3053 0.47624 0.0547 1.0000 Uiso R . . . . .
H1131 H 0.7345 0.44862 0.49899 0.0440 1.0000 Uiso R . . . . .
H1141 H 0.7587 0.46107 0.38441 0.0425 1.0000 Uiso R . . . . .
H1221 H 0.8124 0.1280 0.1609 0.0734 1.0000 Uiso R . . . . .
H1222 H 0.7149 0.0898 0.1926 0.0734 1.0000 Uiso R . . . . .
H1223 H 0.6846 0.0955 0.1151 0.0734 1.0000 Uiso R . . . . .
H1231 H 0.9006 0.2769 0.2131 0.0608 1.0000 Uiso R . . . . .
H1241 H 0.8355 0.3825 0.25832 0.0513 1.0000 Uiso R . . . . .
H1321 H 0.4511 0.41120 0.24171 0.0486 1.0000 Uiso R . . . . .
H1331 H 0.5496 0.53574 0.3334 0.0562 1.0000 Uiso R . . . . .
H1341 H 0.5113 0.5594 0.4419 0.0536 1.0000 Uiso R . . . . .
H1351 H 0.3804 0.4579 0.46200 0.0542 1.0000 Uiso R . . . . .
H1361 H 0.2822 0.33169 0.37155 0.0428 1.0000 Uiso R . . . . .
H1421 H 0.1081 0.1693 0.10157 0.0492 1.0000 Uiso R . . . . .
H1431 H -0.0313 0.1864 0.0298 0.0652 1.0000 Uiso R . . . . .
H1441 H -0.0258 0.3131 0.0454 0.0834 1.0000 Uiso R . . . . .
H1451 H 0.1214 0.4239 0.1325 0.0788 1.0000 Uiso R . . . . .
H1461 H 0.2610 0.4084 0.20732 0.0571 1.0000 Uiso R . . . . .
H1521 H 0.2101 0.11170 0.24110 0.0396 1.0000 Uiso R . . . . .
H1531 H 0.0609 0.04044 0.27398 0.0462 1.0000 Uiso R . . . . .
H1541 H -0.0601 0.0961 0.30922 0.0486 1.0000 Uiso R . . . . .
H1551 H -0.0332 0.2245 0.31090 0.0544 1.0000 Uiso R . . . . .
H1561 H 0.1123 0.29463 0.27426 0.0450 1.0000 Uiso R . . . . .
H1621 H 0.5850 0.3060 0.0817 0.0580 1.0000 Uiso R . . . . .
H1631 H 0.7354 0.2948 0.0425 0.0721 1.0000 Uiso R . . . . .
H1641 H 0.7277 0.1683 -0.0161 0.0754 1.0000 Uiso R . . . . .
H1651 H 0.5726 0.0559 -0.0338 0.0690 1.0000 Uiso R . . . . .
H1661 H 0.4237 0.0673 0.00714 0.0545 1.0000 Uiso R . . . . .
H1721 H 0.5001 0.36221 0.13842 0.0533 1.0000 Uiso R . . . . .
H1731 H 0.4821 0.4707 0.1143 0.0800 1.0000 Uiso R . . . . .
H1741 H 0.3303 0.4513 0.0236 0.1045 1.0000 Uiso R . . . . .
H1751 H 0.1907 0.3238 -0.0393 0.0894 1.0000 Uiso R . . . . .
H1761 H 0.2089 0.2134 -0.01914 0.0624 1.0000 Uiso R . . . . .
H1821 H 0.1971 0.06220 0.08400 0.0414 1.0000 Uiso R . . . . .
H1831 H 0.0562 -0.0540 -0.00500 0.0493 1.0000 Uiso R . . . . .
H1841 H 0.0396 -0.0750 -0.12515 0.0488 1.0000 Uiso R . . . . .
H1851 H 0.1634 0.0195 -0.15776 0.0503 1.0000 Uiso R . . . . .
H1861 H 0.3037 0.13466 -0.06979 0.0458 1.0000 Uiso R . . . . .
H2121 H 0.5529 0.0130 0.8159 0.0793 1.0000 Uiso R . . . . .
H2122 H 0.6207 0.1074 0.8413 0.0793 1.0000 Uiso R . . . . .
H2123 H 0.5099 0.0626 0.7744 0.0793 1.0000 Uiso R . . . . .
H2131 H 0.6508 -0.06130 0.75002 0.0499 1.0000 Uiso R . . . . .
H2141 H 0.7680 -0.03632 0.67086 0.0492 1.0000 Uiso R . . . . .
H2221 H 0.4908 0.0235 0.3729 0.0672 1.0000 Uiso R . . . . .
H2222 H 0.5718 0.1161 0.4091 0.0672 1.0000 Uiso R . . . . .
H2223 H 0.4704 0.0797 0.4387 0.0672 1.0000 Uiso R . . . . .
H2231 H 0.5863 -0.0599 0.40896 0.0580 1.0000 Uiso R . . . . .
H2241 H 0.7316 -0.0392 0.5161 0.0582 1.0000 Uiso R . . . . .
H2321 H 1.0503 0.21990 0.77017 0.0479 1.0000 Uiso R . . . . .
H2331 H 1.0754 0.1182 0.8052 0.0637 1.0000 Uiso R . . . . .
H2341 H 0.9721 0.0660 0.8749 0.0650 1.0000 Uiso R . . . . .
H2351 H 0.8442 0.1142 0.90900 0.0513 1.0000 Uiso R . . . . .
H2361 H 0.8283 0.22246 0.88213 0.0413 1.0000 Uiso R . . . . .
H2421 H 0.9725 0.45985 0.79774 0.0541 1.0000 Uiso R . . . . .
H2431 H 1.1395 0.5755 0.8385 0.0685 1.0000 Uiso R . . . . .
H2441 H 1.3100 0.5703 0.8823 0.0649 1.0000 Uiso R . . . . .
H2451 H 1.3161 0.4528 0.8884 0.0606 1.0000 Uiso R . . . . .
H2461 H 1.1514 0.3372 0.84998 0.0489 1.0000 Uiso R . . . . .
H2521 H 0.7340 0.3561 0.7914 0.0681 1.0000 Uiso R . . . . .
H2531 H 0.6817 0.4309 0.8802 0.1018 1.0000 Uiso R . . . . .
H2541 H 0.7800 0.4704 1.0015 0.1001 1.0000 Uiso R . . . . .
H2551 H 0.9262 0.4359 1.0328 0.0723 1.0000 Uiso R . . . . .
H2561 H 0.9832 0.3653 0.94476 0.0552 1.0000 Uiso R . . . . .
H2621 H 0.9275 0.1785 0.53848 0.0508 1.0000 Uiso R . . . . .
H2631 H 0.8621 0.1031 0.41619 0.0601 1.0000 Uiso R . . . . .
H2641 H 0.7741 0.1473 0.33548 0.0587 1.0000 Uiso R . . . . .
H2651 H 0.7477 0.2642 0.37843 0.0615 1.0000 Uiso R . . . . .
H2661 H 0.8104 0.3376 0.50112 0.0528 1.0000 Uiso R . . . . .
H2721 H 1.0202 0.21753 0.64642 0.0432 1.0000 Uiso R . . . . .
H2731 H 1.2047 0.2325 0.68550 0.0560 1.0000 Uiso R . . . . .
H2741 H 1.3519 0.3583 0.7219 0.0559 1.0000 Uiso R . . . . .
H2751 H 1.3133 0.4681 0.72204 0.0492 1.0000 Uiso R . . . . .
H2761 H 1.1299 0.45369 0.68103 0.0411 1.0000 Uiso R . . . . .
H2821 H 0.8105 0.41853 0.68697 0.0499 1.0000 Uiso R . . . . .
H2831 H 0.8160 0.5422 0.6867 0.0656 1.0000 Uiso R . . . . .
H2841 H 0.9287 0.61070 0.62912 0.0575 1.0000 Uiso R . . . . .
H2851 H 1.0319 0.55357 0.56950 0.0500 1.0000 Uiso R . . . . .
H2861 H 1.0263 0.43006 0.56832 0.0465 1.0000 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_IV_Table_2.2B
'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_IV_Table_2.2B
'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_IV_Table_2.2B
'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_IV_Table_2.2B
'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_IV_Table_2.2B
'P   ' 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 International_Tables_Vol_IV_Table_2.2B
'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_IV_Table_2.2B
'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_IV_Table_2.2B
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.130
0 -1 0 0.100
0 -1 2 0.163
0 1 -2 0.130
0 1 -1 0.097
-1 0 1 0.070
1 0 -1 0.010
-2 1 2 0.070
2 -1 -2 0.020
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
S11 . Ru1 . S12 . 87.64(3) yes
S11 . Ru1 . P11 . 82.78(2) yes
S12 . Ru1 . P11 . 168.08(3) yes
S11 . Ru1 . P12 . 177.01(3) yes
S12 . Ru1 . P12 . 89.68(3) yes
P11 . Ru1 . P12 . 99.71(3) yes
S11 . Ru1 . B1 . 79.79(7) yes
S12 . Ru1 . B1 . 80.30(7) yes
P11 . Ru1 . B1 . 104.81(7) yes
P12 . Ru1 . B1 . 101.08(7) yes
S11 . Ru1 . H1 . 89.7(10) no
S12 . Ru1 . H1 . 86.0(10) no
P11 . Ru1 . H1 . 86.8(10) no
P12 . Ru1 . H1 . 88.8(10) no
B1 . Ru1 . H1 . 163.0(10) no
S11 . Ru1 . H11 . 91.3(8) no
S12 . Ru1 . H11 . 93.0(8) no
P11 . Ru1 . H11 . 94.3(8) no
P12 . Ru1 . H11 . 90.2(8) no
B1 . Ru1 . H11 . 16.9(8) no
H1 . Ru1 . H11 . 178.6(13) no
S21 . Ru2 . S22 . 87.93(3) yes
S21 . Ru2 . P21 . 83.11(3) yes
S22 . Ru2 . P21 . 169.32(3) yes
S21 . Ru2 . P22 . 174.74(3) yes
S22 . Ru2 . P22 . 88.89(3) yes
P21 . Ru2 . P22 . 99.61(3) yes
S21 . Ru2 . B2 . 79.40(7) yes
S22 . Ru2 . B2 . 80.93(7) yes
P21 . Ru2 . B2 . 103.01(7) yes
P22 . Ru2 . B2 . 104.22(7) yes
S21 . Ru2 . H2 . 88.5(10) no
S22 . Ru2 . H2 . 86.4(10) no
P21 . Ru2 . H2 . 87.6(10) no
P22 . Ru2 . H2 . 87.1(10) no
B2 . Ru2 . H2 . 162.7(10) no
S21 . Ru2 . H21 . 92.2(8) no
S22 . Ru2 . H21 . 93.0(8) no
P21 . Ru2 . H21 . 93.2(8) no
P22 . Ru2 . H21 . 92.1(8) no
B2 . Ru2 . H21 . 17.3(8) no
H2 . Ru2 . H21 . 179.0(13) no
Ru1 . S11 . C111 . 103.43(10) yes
Ru1 . S12 . C121 . 103.71(10) yes
Ru2 . S21 . C211 . 103.91(10) yes
Ru2 . S22 . C221 . 103.64(11) yes
Ru1 . P11 . C131 . 111.90(9) yes
Ru1 . P11 . C141 . 126.04(9) yes
C131 . P11 . C141 . 101.06(13) yes
Ru1 . P11 . C151 . 116.70(9) yes
C131 . P11 . C151 . 102.87(13) yes
C141 . P11 . C151 . 94.71(13) yes
Ru1 . P12 . C161 . 114.68(10) yes
Ru1 . P12 . C171 . 115.63(9) yes
C161 . P12 . C171 . 101.97(14) yes
Ru1 . P12 . C181 . 120.77(10) yes
C161 . P12 . C181 . 98.07(13) yes
C171 . P12 . C181 . 102.74(14) yes
Ru2 . P21 . C231 . 111.96(9) yes
Ru2 . P21 . C241 . 123.27(9) yes
C231 . P21 . C241 . 104.40(14) yes
Ru2 . P21 . C251 . 117.47(12) yes
C231 . P21 . C251 . 101.91(14) yes
C241 . P21 . C251 . 94.64(15) yes
Ru2 . P22 . C261 . 113.91(9) yes
Ru2 . P22 . C271 . 115.63(9) yes
C261 . P22 . C271 . 101.63(12) yes
Ru2 . P22 . C281 . 120.57(9) yes
C261 . P22 . C281 . 99.31(13) yes
C271 . P22 . C281 . 102.96(13) yes
C111 . N111 . C112 . 124.5(3) yes
C111 . N111 . C113 . 109.2(3) yes
C112 . N111 . C113 . 126.3(3) yes
C111 . N112 . C114 . 108.2(3) yes
C111 . N112 . B1 . 127.9(2) yes
C114 . N112 . B1 . 123.8(3) yes
C121 . N121 . C122 . 124.5(3) yes
C121 . N121 . C123 . 109.2(3) yes
C122 . N121 . C123 . 126.3(3) yes
C121 . N122 . C124 . 108.2(3) yes
C121 . N122 . B1 . 128.8(2) yes
C124 . N122 . B1 . 123.0(3) yes
C211 . N211 . C212 . 124.5(3) yes
C211 . N211 . C213 . 108.9(3) yes
C212 . N211 . C213 . 126.6(3) yes
C211 . N212 . C214 . 107.5(3) yes
C211 . N212 . B2 . 127.9(2) yes
C214 . N212 . B2 . 124.3(3) yes
C221 . N221 . C222 . 123.8(4) yes
C221 . N221 . C223 . 109.5(3) yes
C222 . N221 . C223 . 126.6(3) yes
C221 . N222 . C224 . 108.0(3) yes
C221 . N222 . B2 . 128.7(3) yes
C224 . N222 . B2 . 123.2(3) yes
Cl12 . C10 . Cl11 . 112.3(4) yes
Cl12 . C10 . H101 . 108.760 no
Cl11 . C10 . H101 . 108.757 no
Cl12 . C10 . H102 . 108.759 no
Cl11 . C10 . H102 . 108.770 no
H101 . C10 . H102 . 109.467 no
Cl22 . C20 . Cl21 . 117.8(4) yes
Cl22 . C20 . H201 . 107.295 no
Cl21 . C20 . H201 . 107.301 no
Cl22 . C20 . H202 . 107.419 no
Cl21 . C20 . H202 . 107.392 no
H201 . C20 . H202 . 109.466 no
Cl31 . C30 . Cl32 . 115.5(5) yes
Cl34 . C30 . Cl33 . 117.1(8) yes
Cl31 . C30 . H301 . 108.306 no
Cl32 . C30 . H301 . 108.561 no
Cl31 . C30 . H302 . 107.528 no
Cl32 . C30 . H302 . 107.409 no
H301 . C30 . H302 . 109.466 no
Cl34 . C30 . H303 . 106.849 no
Cl34 . C30 . H304 . 108.158 no
Cl33 . C30 . H304 . 108.040 no
H303 . C30 . H304 . 109.467 no
Cl41 . C40 . Cl42 . 115.5(8) yes
Cl41 . C40 . H401 . 108.011 no
Cl42 . C40 . H401 . 107.980 no
Cl41 . C40 . H402 . 107.872 no
Cl42 . C40 . H402 . 107.933 no
H401 . C40 . H402 . 109.468 no
Cl52 . C50 . Cl51 . 102.7(11) yes
Cl52 . C50 . H501 . 111.288 no
Cl51 . C50 . H501 . 111.799 no
Cl52 . C50 . H502 . 110.812 no
Cl51 . C50 . H502 . 110.660 no
H501 . C50 . H502 . 109.467 no
S11 . C111 . N111 . 124.4(2) yes
S11 . C111 . N112 . 128.1(2) yes
N111 . C111 . N112 . 107.5(2) yes
N111 . C112 . H1121 . 109.473 no
N111 . C112 . H1122 . 109.470 no
H1121 . C112 . H1122 . 109.476 no
N111 . C112 . H1123 . 109.458 no
H1121 . C112 . H1123 . 109.476 no
H1122 . C112 . H1123 . 109.476 no
N111 . C113 . C114 . 106.8(3) yes
N111 . C113 . H1131 . 126.605 no
C114 . C113 . H1131 . 126.606 no
N112 . C114 . C113 . 108.3(3) yes
N112 . C114 . H1141 . 125.846 no
C113 . C114 . H1141 . 125.843 no
N121 . C121 . S12 . 125.5(2) yes
N121 . C121 . N122 . 107.1(3) yes
S12 . C121 . N122 . 127.3(2) yes
N121 . C122 . H1221 . 109.478 no
N121 . C122 . H1222 . 109.443 no
H1221 . C122 . H1222 . 109.475 no
N121 . C122 . H1223 . 109.480 no
H1221 . C122 . H1223 . 109.474 no
H1222 . C122 . H1223 . 109.477 no
N121 . C123 . C124 . 107.5(3) yes
N121 . C123 . H1231 . 126.260 no
C124 . C123 . H1231 . 126.258 no
N122 . C124 . C123 . 108.0(3) yes
N122 . C124 . H1241 . 126.024 no
C123 . C124 . H1241 . 126.003 no
P11 . C131 . C132 . 117.7(2) yes
P11 . C131 . C136 . 123.7(2) yes
C132 . C131 . C136 . 118.5(3) yes
C131 . C132 . C133 . 120.8(3) yes
C131 . C132 . H1321 . 119.614 no
C133 . C132 . H1321 . 119.612 no
C132 . C133 . C134 . 120.2(3) yes
C132 . C133 . H1331 . 119.899 no
C134 . C133 . H1331 . 119.907 no
C133 . C134 . C135 . 120.1(3) yes
C133 . C134 . H1341 . 119.963 no
C135 . C134 . H1341 . 119.948 no
C134 . C135 . C136 . 120.5(3) yes
C134 . C135 . H1351 . 119.764 no
C136 . C135 . H1351 . 119.764 no
C135 . C136 . C131 . 119.9(3) yes
C135 . C136 . H1361 . 120.052 no
C131 . C136 . H1361 . 120.053 no
P11 . C141 . C142 . 116.5(2) yes
P11 . C141 . C146 . 124.8(2) yes
C142 . C141 . C146 . 118.3(3) yes
C141 . C142 . C143 . 120.3(3) yes
C141 . C142 . H1421 . 119.826 no
C143 . C142 . H1421 . 119.840 no
C142 . C143 . C144 . 120.8(4) yes
C142 . C143 . H1431 . 119.591 no
C144 . C143 . H1431 . 119.604 no
C143 . C144 . C145 . 119.7(4) yes
C143 . C144 . H1441 . 120.145 no
C145 . C144 . H1441 . 120.139 no
C144 . C145 . C146 . 120.3(4) yes
C144 . C145 . H1451 . 119.834 no
C146 . C145 . H1451 . 119.837 no
C141 . C146 . C145 . 120.5(4) yes
C141 . C146 . H1461 . 119.780 no
C145 . C146 . H1461 . 119.768 no
P11 . C151 . C152 . 122.5(2) yes
P11 . C151 . C156 . 119.7(2) yes
C152 . C151 . C156 . 117.7(3) yes
C151 . C152 . C153 . 121.2(3) yes
C151 . C152 . H1521 . 119.421 no
C153 . C152 . H1521 . 119.410 no
C152 . C153 . C154 . 120.4(3) yes
C152 . C153 . H1531 . 119.824 no
C154 . C153 . H1531 . 119.809 no
C153 . C154 . C155 . 120.0(3) yes
C153 . C154 . H1541 . 119.996 no
C155 . C154 . H1541 . 119.978 no
C154 . C155 . C156 . 119.7(3) yes
C154 . C155 . H1551 . 120.168 no
C156 . C155 . H1551 . 120.159 no
C151 . C156 . C155 . 121.1(3) yes
C151 . C156 . H1561 . 119.454 no
C155 . C156 . H1561 . 119.452 no
P12 . C161 . C162 . 121.8(2) yes
P12 . C161 . C166 . 120.3(2) yes
C162 . C161 . C166 . 117.7(3) yes
C161 . C162 . C163 . 121.8(4) yes
C161 . C162 . H1621 . 119.094 no
C163 . C162 . H1621 . 119.091 no
C162 . C163 . C164 . 119.3(4) yes
C162 . C163 . H1631 . 120.365 no
C164 . C163 . H1631 . 120.358 no
C163 . C164 . C165 . 119.7(4) yes
C163 . C164 . H1641 . 120.150 no
C165 . C164 . H1641 . 120.148 no
C164 . C165 . C166 . 120.6(4) yes
C164 . C165 . H1651 . 119.678 no
C166 . C165 . H1651 . 119.676 no
C165 . C166 . C161 . 120.8(3) yes
C165 . C166 . H1661 . 119.596 no
C161 . C166 . H1661 . 119.586 no
P12 . C171 . C172 . 117.9(2) yes
P12 . C171 . C176 . 123.8(3) yes
C172 . C171 . C176 . 118.2(3) yes
C171 . C172 . C173 . 120.6(4) yes
C171 . C172 . H1721 . 119.692 no
C173 . C172 . H1721 . 119.709 no
C172 . C173 . C174 . 120.3(4) yes
C172 . C173 . H1731 . 119.823 no
C174 . C173 . H1731 . 119.829 no
C173 . C174 . C175 . 119.8(4) yes
C173 . C174 . H1741 . 120.104 no
C175 . C174 . H1741 . 120.087 no
C174 . C175 . C176 . 120.8(4) yes
C174 . C175 . H1751 . 119.623 no
C176 . C175 . H1751 . 119.602 no
C171 . C176 . C175 . 120.2(4) yes
C171 . C176 . H1761 . 119.914 no
C175 . C176 . H1761 . 119.916 no
P12 . C181 . C182 . 121.0(2) yes
P12 . C181 . C186 . 120.4(2) yes
C182 . C181 . C186 . 118.6(3) yes
C181 . C182 . C183 . 120.5(3) yes
C181 . C182 . H1821 . 119.758 no
C183 . C182 . H1821 . 119.751 no
C182 . C183 . C184 . 120.1(3) yes
C182 . C183 . H1831 . 119.936 no
C184 . C183 . H1831 . 119.933 no
C183 . C184 . C185 . 120.0(3) yes
C183 . C184 . H1841 . 119.986 no
C185 . C184 . H1841 . 119.981 no
C184 . C185 . C186 . 119.9(3) yes
C184 . C185 . H1851 . 120.060 no
C186 . C185 . H1851 . 120.057 no
C181 . C186 . C185 . 120.9(3) yes
C181 . C186 . H1861 . 119.564 no
C185 . C186 . H1861 . 119.546 no
S21 . C211 . N211 . 124.6(2) yes
S21 . C211 . N212 . 127.5(2) yes
N211 . C211 . N212 . 107.9(3) yes
N211 . C212 . H2121 . 109.465 no
N211 . C212 . H2122 . 109.448 no
H2121 . C212 . H2122 . 109.476 no
N211 . C212 . H2123 . 109.487 no
H2121 . C212 . H2123 . 109.475 no
H2122 . C212 . H2123 . 109.476 no
N211 . C213 . C214 . 106.8(3) yes
N211 . C213 . H2131 . 126.607 no
C214 . C213 . H2131 . 126.631 no
N212 . C214 . C213 . 108.9(3) yes
N212 . C214 . H2141 . 125.564 no
C213 . C214 . H2141 . 125.552 no
N221 . C221 . S22 . 124.3(3) yes
N221 . C221 . N222 . 107.4(3) yes
S22 . C221 . N222 . 128.3(2) yes
N221 . C222 . H2221 . 109.469 no
N221 . C222 . H2222 . 109.465 no
H2221 . C222 . H2222 . 109.476 no
N221 . C222 . H2223 . 109.463 no
H2221 . C222 . H2223 . 109.477 no
H2222 . C222 . H2223 . 109.476 no
N221 . C223 . C224 . 107.1(3) yes
N221 . C223 . H2231 . 126.466 no
C224 . C223 . H2231 . 126.460 no
N222 . C224 . C223 . 108.0(4) yes
N222 . C224 . H2241 . 126.006 no
C223 . C224 . H2241 . 125.996 no
P21 . C231 . C232 . 120.0(2) yes
P21 . C231 . C236 . 121.0(2) yes
C232 . C231 . C236 . 118.3(3) yes
C231 . C232 . C233 . 120.6(3) yes
C231 . C232 . H2321 . 119.702 no
C233 . C232 . H2321 . 119.700 no
C232 . C233 . C234 . 120.0(4) yes
C232 . C233 . H2331 . 120.017 no
C234 . C233 . H2331 . 120.026 no
C233 . C234 . C235 . 120.1(3) yes
C233 . C234 . H2341 . 119.980 no
C235 . C234 . H2341 . 119.962 no
C234 . C235 . C236 . 120.4(3) yes
C234 . C235 . H2351 . 119.820 no
C236 . C235 . H2351 . 119.810 no
C235 . C236 . C231 . 120.6(3) yes
C235 . C236 . H2361 . 119.687 no
C231 . C236 . H2361 . 119.690 no
P21 . C241 . C242 . 114.8(3) yes
P21 . C241 . C246 . 126.3(3) yes
C242 . C241 . C246 . 118.8(3) yes
C241 . C242 . C243 . 119.6(4) yes
C241 . C242 . H2421 . 120.231 no
C243 . C242 . H2421 . 120.218 no
C242 . C243 . C244 . 120.1(4) yes
C242 . C243 . H2431 . 119.932 no
C244 . C243 . H2431 . 119.934 no
C243 . C244 . C245 . 120.4(4) yes
C243 . C244 . H2441 . 119.805 no
C245 . C244 . H2441 . 119.818 no
C244 . C245 . C246 . 120.3(5) yes
C244 . C245 . H2451 . 119.816 no
C246 . C245 . H2451 . 119.837 no
C245 . C246 . C241 . 120.7(4) yes
C245 . C246 . H2461 . 119.629 no
C241 . C246 . H2461 . 119.627 no
P21 . C251 . C252 . 120.6(3) yes
P21 . C251 . C256 . 119.9(3) yes
C252 . C251 . C256 . 119.2(3) yes
C251 . C252 . C253 . 120.5(4) yes
C251 . C252 . H2521 . 119.758 no
C253 . C252 . H2521 . 119.772 no
C252 . C253 . C254 . 119.4(5) yes
C252 . C253 . H2531 . 120.319 no
C254 . C253 . H2531 . 120.317 no
C253 . C254 . C255 . 120.2(4) yes
C253 . C254 . H2541 . 119.911 no
C255 . C254 . H2541 . 119.892 no
C254 . C255 . C256 . 120.8(4) yes
C254 . C255 . H2551 . 119.633 no
C256 . C255 . H2551 . 119.612 no
C251 . C256 . C255 . 120.0(4) yes
C251 . C256 . H2561 . 119.999 no
C255 . C256 . H2561 . 120.013 no
P22 . C261 . C262 . 120.6(2) yes
P22 . C261 . C266 . 121.3(2) yes
C262 . C261 . C266 . 117.6(3) yes
C261 . C262 . C263 . 121.8(3) yes
C261 . C262 . H2621 . 119.078 no
C263 . C262 . H2621 . 119.076 no
C262 . C263 . C264 . 119.5(3) yes
C262 . C263 . H2631 . 120.261 no
C264 . C263 . H2631 . 120.259 no
C263 . C264 . C265 . 119.7(3) yes
C263 . C264 . H2641 . 120.129 no
C265 . C264 . H2641 . 120.127 no
C264 . C265 . C266 . 120.0(3) yes
C264 . C265 . H2651 . 120.016 no
C266 . C265 . H2651 . 120.008 no
C265 . C266 . C261 . 121.4(3) yes
C265 . C266 . H2661 . 119.315 no
C261 . C266 . H2661 . 119.317 no
P22 . C271 . C272 . 117.7(2) yes
P22 . C271 . C276 . 124.3(2) yes
C272 . C271 . C276 . 117.9(3) yes
C271 . C272 . C273 . 121.0(3) yes
C271 . C272 . H2721 . 119.500 no
C273 . C272 . H2721 . 119.493 no
C272 . C273 . C274 . 119.9(3) yes
C272 . C273 . H2731 . 120.049 no
C274 . C273 . H2731 . 120.034 no
C273 . C274 . C275 . 119.6(3) yes
C273 . C274 . H2741 . 120.194 no
C275 . C274 . H2741 . 120.175 no
C274 . C275 . C276 . 120.7(3) yes
C274 . C275 . H2751 . 119.638 no
C276 . C275 . H2751 . 119.623 no
C271 . C276 . C275 . 120.7(3) yes
C271 . C276 . H2761 . 119.641 no
C275 . C276 . H2761 . 119.635 no
P22 . C281 . C282 . 120.5(2) yes
P22 . C281 . C286 . 121.2(2) yes
C282 . C281 . C286 . 118.2(3) yes
C281 . C282 . C283 . 120.8(3) yes
C281 . C282 . H2821 . 119.605 no
C283 . C282 . H2821 . 119.597 no
C282 . C283 . C284 . 120.2(3) yes
C282 . C283 . H2831 . 119.901 no
C284 . C283 . H2831 . 119.904 no
C283 . C284 . C285 . 119.5(3) yes
C283 . C284 . H2841 . 120.231 no
C285 . C284 . H2841 . 120.242 no
C284 . C285 . C286 . 120.8(3) yes
C284 . C285 . H2851 . 119.621 no
C286 . C285 . H2851 . 119.618 no
C281 . C286 . C285 . 120.5(3) yes
C281 . C286 . H2861 . 119.774 no
C285 . C286 . H2861 . 119.772 no
N122 . B1 . N112 . 111.5(2) yes
N122 . B1 . Ru1 . 97.67(17) yes
N112 . B1 . Ru1 . 98.69(17) yes
N122 . B1 . H11 . 111.8(13) no
N112 . B1 . H11 . 110.5(13) no
N122 . B1 . H12 . 107.9(13) no
N112 . B1 . H12 . 107.6(13) no
H11 . B1 . H12 . 107.4(20) no
N222 . B2 . N212 . 110.7(2) yes
N222 . B2 . Ru2 . 97.36(18) yes
N212 . B2 . Ru2 . 98.35(17) yes
N222 . B2 . H21 . 111.7(13) no
N212 . B2 . H21 . 111.7(13) no
N222 . B2 . H22 . 108.6(13) no
N212 . B2 . H22 . 108.3(13) no
H21 . B2 . H22 . 106(2) no
B1 . H11 . Ru1 . 138(2) no
Ru2 . H21 . B2 . 136(2) 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 . S11 . 2.4374(7) yes
Ru1 . S12 . 2.4130(7) yes
Ru1 . P11 . 2.2871(7) yes
Ru1 . P12 . 2.2779(7) yes
Ru1 . B1 . 2.774(3) yes
Ru1 . H1 . 1.549(18) no
Ru1 . H11 . 1.77(2) no
Ru2 . S21 . 2.4308(7) yes
Ru2 . S22 . 2.3997(8) yes
Ru2 . P21 . 2.2777(7) yes
Ru2 . P22 . 2.2788(7) yes
Ru2 . B2 . 2.782(3) yes
Ru2 . H2 . 1.548(18) no
Ru2 . H21 . 1.80(3) no
Cl11 . C10 . 1.689(9) yes
Cl12 . C10 . 1.717(9) yes
Cl21 . C20 . 1.678(9) yes
Cl22 . C20 . 1.727(8) yes
Cl31 . C30 . 1.653(7) yes
Cl32 . C30 . 1.641(7) yes
Cl33 . C30 . 1.636(9) yes
Cl34 . C30 . 1.783(9) yes
Cl41 . C40 . 1.699(9) yes
Cl42 . C40 . 1.693(9) yes
Cl51 . C50 . 1.689(10) yes
Cl52 . C50 . 1.697(10) yes
S11 . C111 . 1.703(3) yes
S12 . C121 . 1.697(3) yes
S21 . C211 . 1.705(3) yes
S22 . C221 . 1.699(3) yes
P11 . C131 . 1.840(3) yes
P11 . C141 . 1.858(3) yes
P11 . C151 . 1.855(3) yes
P12 . C161 . 1.868(3) yes
P12 . C171 . 1.845(3) yes
P12 . C181 . 1.848(3) yes
P21 . C231 . 1.844(3) yes
P21 . C241 . 1.848(3) yes
P21 . C251 . 1.849(3) yes
P22 . C261 . 1.863(3) yes
P22 . C271 . 1.850(3) yes
P22 . C281 . 1.848(3) yes
N111 . C111 . 1.359(4) yes
N111 . C112 . 1.452(4) yes
N111 . C113 . 1.387(4) yes
N112 . C111 . 1.348(4) yes
N112 . C114 . 1.394(4) yes
N112 . B1 . 1.545(4) yes
N121 . C121 . 1.365(4) yes
N121 . C122 . 1.451(5) yes
N121 . C123 . 1.370(5) yes
N122 . C121 . 1.353(4) yes
N122 . C124 . 1.391(4) yes
N122 . B1 . 1.550(4) yes
N211 . C211 . 1.362(4) yes
N211 . C212 . 1.448(5) yes
N211 . C213 . 1.381(4) yes
N212 . C211 . 1.346(4) yes
N212 . C214 . 1.393(4) yes
N212 . B2 . 1.550(4) yes
N221 . C221 . 1.363(4) yes
N221 . C222 . 1.464(5) yes
N221 . C223 . 1.367(6) yes
N222 . C221 . 1.347(4) yes
N222 . C224 . 1.395(4) yes
N222 . B2 . 1.554(4) yes
C10 . H101 . 1.000 no
C10 . H102 . 1.000 no
C20 . H201 . 1.000 no
C20 . H202 . 1.000 no
C30 . H301 . 1.000 no
C30 . H302 . 1.000 no
C30 . H303 . 1.000 no
C30 . H304 . 1.000 no
C40 . H401 . 1.000 no
C40 . H402 . 1.000 no
C50 . H501 . 1.000 no
C50 . H502 . 1.000 no
C112 . H1121 . 1.000 no
C112 . H1122 . 1.000 no
C112 . H1123 . 1.000 no
C113 . C114 . 1.344(5) yes
C113 . H1131 . 1.000 no
C114 . H1141 . 1.000 no
C122 . H1221 . 1.000 no
C122 . H1222 . 1.000 no
C122 . H1223 . 1.000 no
C123 . C124 . 1.346(5) yes
C123 . H1231 . 1.000 no
C124 . H1241 . 1.000 no
C131 . C132 . 1.387(4) yes
C131 . C136 . 1.395(4) yes
C132 . C133 . 1.394(5) yes
C132 . H1321 . 1.000 no
C133 . C134 . 1.365(6) yes
C133 . H1331 . 1.000 no
C134 . C135 . 1.374(6) yes
C134 . H1341 . 1.000 no
C135 . C136 . 1.398(5) yes
C135 . H1351 . 1.000 no
C136 . H1361 . 1.000 no
C141 . C142 . 1.398(4) yes
C141 . C146 . 1.395(4) yes
C142 . C143 . 1.378(5) yes
C142 . H1421 . 1.000 no
C143 . C144 . 1.379(6) yes
C143 . H1431 . 1.000 no
C144 . C145 . 1.369(7) yes
C144 . H1441 . 1.000 no
C145 . C146 . 1.392(5) yes
C145 . H1451 . 1.000 no
C146 . H1461 . 1.000 no
C151 . C152 . 1.392(4) yes
C151 . C156 . 1.410(4) yes
C152 . C153 . 1.386(4) yes
C152 . H1521 . 1.000 no
C153 . C154 . 1.375(5) yes
C153 . H1531 . 1.000 no
C154 . C155 . 1.391(5) yes
C154 . H1541 . 1.000 no
C155 . C156 . 1.384(4) yes
C155 . H1551 . 1.000 no
C156 . H1561 . 1.000 no
C161 . C162 . 1.380(5) yes
C161 . C166 . 1.384(4) yes
C162 . C163 . 1.396(5) yes
C162 . H1621 . 1.000 no
C163 . C164 . 1.384(6) yes
C163 . H1631 . 1.000 no
C164 . C165 . 1.362(6) yes
C164 . H1641 . 1.000 no
C165 . C166 . 1.397(5) yes
C165 . H1651 . 1.000 no
C166 . H1661 . 1.000 no
C171 . C172 . 1.412(5) yes
C171 . C176 . 1.400(5) yes
C172 . C173 . 1.386(5) yes
C172 . H1721 . 1.000 no
C173 . C174 . 1.378(7) yes
C173 . H1731 . 1.000 no
C174 . C175 . 1.383(8) yes
C174 . H1741 . 1.000 no
C175 . C176 . 1.390(5) yes
C175 . H1751 . 1.000 no
C176 . H1761 . 1.000 no
C181 . C182 . 1.382(4) yes
C181 . C186 . 1.400(4) yes
C182 . C183 . 1.403(4) yes
C182 . H1821 . 1.000 no
C183 . C184 . 1.374(5) yes
C183 . H1831 . 1.000 no
C184 . C185 . 1.387(6) yes
C184 . H1841 . 1.000 no
C185 . C186 . 1.384(5) yes
C185 . H1851 . 1.000 no
C186 . H1861 . 1.000 no
C212 . H2121 . 1.000 no
C212 . H2122 . 1.000 no
C212 . H2123 . 1.000 no
C213 . C214 . 1.341(5) yes
C213 . H2131 . 1.000 no
C214 . H2141 . 1.000 no
C222 . H2221 . 1.000 no
C222 . H2222 . 1.000 no
C222 . H2223 . 1.000 no
C223 . C224 . 1.351(6) yes
C223 . H2231 . 1.000 no
C224 . H2241 . 1.000 no
C231 . C232 . 1.398(5) yes
C231 . C236 . 1.392(4) yes
C232 . C233 . 1.397(5) yes
C232 . H2321 . 1.000 no
C233 . C234 . 1.384(6) yes
C233 . H2331 . 1.000 no
C234 . C235 . 1.368(6) yes
C234 . H2341 . 1.000 no
C235 . C236 . 1.399(4) yes
C235 . H2351 . 1.000 no
C236 . H2361 . 1.000 no
C241 . C242 . 1.410(5) yes
C241 . C246 . 1.384(5) yes
C242 . C243 . 1.405(6) yes
C242 . H2421 . 1.000 no
C243 . C244 . 1.385(8) yes
C243 . H2431 . 1.000 no
C244 . C245 . 1.363(7) yes
C244 . H2441 . 1.000 no
C245 . C246 . 1.399(5) yes
C245 . H2451 . 1.000 no
C246 . H2461 . 1.000 no
C251 . C252 . 1.384(5) yes
C251 . C256 . 1.395(5) yes
C252 . C253 . 1.394(5) yes
C252 . H2521 . 1.000 no
C253 . C254 . 1.400(8) yes
C253 . H2531 . 1.000 no
C254 . C255 . 1.355(8) yes
C254 . H2541 . 1.000 no
C255 . C256 . 1.392(5) yes
C255 . H2551 . 1.000 no
C256 . H2561 . 1.000 no
C261 . C262 . 1.386(4) yes
C261 . C266 . 1.394(4) yes
C262 . C263 . 1.394(5) yes
C262 . H2621 . 1.000 no
C263 . C264 . 1.391(6) yes
C263 . H2631 . 1.000 no
C264 . C265 . 1.380(6) yes
C264 . H2641 . 1.000 no
C265 . C266 . 1.394(5) yes
C265 . H2651 . 1.000 no
C266 . H2661 . 1.000 no
C271 . C272 . 1.398(4) yes
C271 . C276 . 1.401(4) yes
C272 . C273 . 1.393(4) yes
C272 . H2721 . 1.000 no
C273 . C274 . 1.393(5) yes
C273 . H2731 . 1.000 no
C274 . C275 . 1.372(5) yes
C274 . H2741 . 1.000 no
C275 . C276 . 1.392(5) yes
C275 . H2751 . 1.000 no
C276 . H2761 . 1.000 no
C281 . C282 . 1.394(4) yes
C281 . C286 . 1.411(4) yes
C282 . C283 . 1.396(4) yes
C282 . H2821 . 1.000 no
C283 . C284 . 1.389(5) yes
C283 . H2831 . 1.000 no
C284 . C285 . 1.384(5) yes
C284 . H2841 . 1.000 no
C285 . C286 . 1.386(4) yes
C285 . H2851 . 1.000 no
C286 . H2861 . 1.000 no
B1 . H11 . 1.199(18) no
B1 . H12 . 1.163(18) no
B2 . H21 . 1.194(18) no
B2 . H22 . 1.152(18) no
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
Cl42 C50 2.00(3) . . no
Cl11 C133 3.292(6) . 2_666 no
Cl12 Cl22 3.556(4) . . no
Cl22 Cl52 3.39(2) . 2_556 no
Cl31 C274 3.529(9) . 1_455 no
Cl33 C253 3.59(2) . . no
Cl34 C40 2.84(2) . . no
Cl34 Cl41 3.22(1) . . no
S11 C213 3.550(3) . 2_656 no
S21 C10 3.44(1) . . no
N211 C222 3.496(4) . 2_656 no
N212 C222 3.577(4) . 2_656 no
N221 N221 3.515(7) . 2_656 no
C113 C266 3.585(6) . . no
C122 C185 3.557(8) . 2_655 no
C134 C135 3.578(5) . 2_666 no
C183 C183 3.354(9) . 2 no
C211 C222 3.591(4) . 2_656 no
C213 C222 3.420(5) . 2_656 no
C214 C222 3.455(5) . 2_656 no
C244 C254 3.590(8) . 2_767 no
C255 C255 3.356(8) . 2_767 no
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Ru1 S11 C111 N111 . . . . 170.9(3) no
Ru1 S11 C111 N112 . . . . -8.0(3) no
Ru1 S12 C121 N121 . . . . -168.1(3) no
Ru1 S12 C121 N122 . . . . 11.2(3) no
Ru1 P11 C131 C132 . . . . 62.4(3) no
Ru1 P11 C131 C136 . . . . -114.3(3) no
Ru1 P11 C141 C142 . . . . 68.2(3) no
Ru1 P11 C141 C146 . . . . -118.5(3) no
Ru1 P11 C151 C152 . . . . -6.4(2) no
Ru1 P11 C151 C156 . . . . 177.1(2) no
Ru1 P12 C161 C162 . . . . -80.6(3) no
Ru1 P12 C161 C166 . . . . 94.0(3) no
Ru1 P12 C171 C172 . . . . 50.0(4) no
Ru1 P12 C171 C176 . . . . -125.6(3) no
Ru1 P12 C181 C182 . . . . 3.9(4) no
Ru1 P12 C181 C186 . . . . -172.7(3) no
Ru2 S21 C211 N211 . . . . 169.2(2) no
Ru2 S21 C211 N212 . . . . -9.2(2) no
Ru2 S22 C221 N221 . . . . -173.2(3) no
Ru2 S22 C221 N222 . . . . 5.9(3) no
Ru2 P21 C231 C232 . . . . 73.3(2) no
Ru2 P21 C231 C236 . . . . -96.6(2) no
Ru2 P21 C241 C242 . . . . 66.0(3) no
Ru2 P21 C241 C246 . . . . -116.5(3) no
Ru2 P21 C251 C252 . . . . -16.5(3) no
Ru2 P21 C251 C256 . . . . 169.9(2) no
Ru2 P22 C261 C262 . . . . -67.4(3) no
Ru2 P22 C261 C266 . . . . 103.8(3) no
Ru2 P22 C271 C272 . . . . 47.9(3) no
Ru2 P22 C271 C276 . . . . -127.6(3) no
Ru2 P22 C281 C282 . . . . 1.0(2) no
Ru2 P22 C281 C286 . . . . -176.5(2) no
S11 Ru1 S12 C121 . . . . -91.2(1) no
S11 Ru1 P11 C131 . . . . 58.4(1) no
S11 Ru1 P11 C141 . . . . -178.3(1) no
S11 Ru1 P11 C151 . . . . -59.68(9) no
S11 C111 N111 C112 . . . . 2.3(5) no
S11 C111 N111 C113 . . . . -178.5(3) no
S11 C111 N112 C114 . . . . 177.9(3) no
S11 C111 N112 B1 . . . . -5.2(6) no
S12 Ru1 S11 C111 . . . . 90.4(1) no
S12 Ru1 P12 C161 . . . . -28.9(1) no
S12 Ru1 P12 C171 . . . . -147.2(1) no
S12 Ru1 P12 C181 . . . . 88.0(1) no
S12 C121 N121 C122 . . . . 1.6(6) no
S12 C121 N121 C123 . . . . 179.3(3) no
S12 C121 N122 C124 . . . . -179.3(3) no
S12 C121 N122 B1 . . . . 1.4(5) no
S21 Ru2 S22 C221 . . . . -86.7(1) no
S21 Ru2 P21 C231 . . . . 63.4(1) no
S21 Ru2 P21 C241 . . . . -170.7(2) no
S21 Ru2 P21 C251 . . . . -54.0(1) no
S21 C211 N211 C212 . . . . -1.3(4) no
S21 C211 N211 C213 . . . . -179.3(2) no
S21 C211 N212 C214 . . . . 179.5(2) no
S21 C211 N212 B2 . . . . -6.7(4) no
S22 Ru2 S21 C211 . . . . 92.78(9) no
S22 Ru2 P22 C261 . . . . -28.6(1) no
S22 Ru2 P22 C271 . . . . -145.8(1) no
S22 Ru2 P22 C281 . . . . 89.29(9) no
S22 C221 N221 C222 . . . . 4.4(5) no
S22 C221 N221 C223 . . . . -179.8(3) no
S22 C221 N222 C224 . . . . -179.5(3) no
S22 C221 N222 B2 . . . . 3.6(5) no
P11 Ru1 S11 C111 . . . . -96.7(1) no
P11 Ru1 P12 C161 . . . . 158.4(1) no
P11 Ru1 P12 C171 . . . . 40.2(1) no
P11 Ru1 P12 C181 . . . . -84.6(1) no
P11 C131 C132 C133 . . . . -178.2(3) no
P11 C131 C136 C135 . . . . 178.5(3) no
P11 C141 C142 C143 . . . . 170.9(3) no
P11 C141 C146 C145 . . . . -171.0(3) no
P11 C151 C152 C153 . . . . -176.7(2) no
P11 C151 C156 C155 . . . . 178.0(2) no
P12 Ru1 S12 C121 . . . . 90.1(1) no
P12 Ru1 P11 C131 . . . . -123.3(1) no
P12 Ru1 P11 C141 . . . . -0.0(1) no
P12 Ru1 P11 C151 . . . . 118.64(9) no
P12 C161 C162 C163 . . . . 175.5(4) no
P12 C161 C166 C165 . . . . -176.2(3) no
P12 C171 C172 C173 . . . . -178.6(4) no
P12 C171 C176 C175 . . . . 177.2(4) no
P12 C181 C182 C183 . . . . -176.7(3) no
P12 C181 C186 C185 . . . . 176.8(3) no
P21 Ru2 S21 C211 . . . . -93.05(9) no
P21 Ru2 P22 C261 . . . . 157.9(1) no
P21 Ru2 P22 C271 . . . . 40.7(1) no
P21 Ru2 P22 C281 . . . . -84.20(9) no
P21 C231 C232 C233 . . . . -173.8(2) no
P21 C231 C236 C235 . . . . 171.0(2) no
P21 C241 C242 C243 . . . . 177.2(3) no
P21 C241 C246 C245 . . . . -177.4(3) no
P21 C251 C252 C253 . . . . -173.7(4) no
P21 C251 C256 C255 . . . . 174.9(3) no
P22 Ru2 S22 C221 . . . . 97.5(1) no
P22 Ru2 P21 C231 . . . . -121.1(1) no
P22 Ru2 P21 C241 . . . . 4.7(2) no
P22 Ru2 P21 C251 . . . . 121.5(1) no
P22 C261 C262 C263 . . . . 172.2(3) no
P22 C261 C266 C265 . . . . -172.9(3) no
P22 C271 C272 C273 . . . . -178.6(3) no
P22 C271 C276 C275 . . . . 177.7(3) no
P22 C281 C282 C283 . . . . -178.7(2) no
P22 C281 C286 C285 . . . . 179.0(2) no
N111 C111 N112 C114 . . . . -1.1(4) no
N111 C111 N112 B1 . . . . 175.8(3) no
N111 C113 C114 N112 . . . . -0.9(5) no
N112 C111 N111 C112 . . . . -178.7(3) no
N112 C111 N111 C113 . . . . 0.6(4) no
N112 B1 N122 C121 . . . . 91.3(3) no
N112 B1 N122 C124 . . . . -87.9(4) no
N121 C121 N122 C124 . . . . 0.1(4) no
N121 C121 N122 B1 . . . . -179.2(3) no
N121 C123 C124 N122 . . . . -0.1(5) no
N122 C121 N121 C122 . . . . -177.8(4) no
N122 C121 N121 C123 . . . . -0.2(4) no
N122 B1 N112 C111 . . . . -88.7(4) no
N122 B1 N112 C114 . . . . 87.7(4) no
N211 C211 N212 C214 . . . . 0.9(3) no
N211 C211 N212 B2 . . . . 174.7(2) no
N211 C213 C214 N212 . . . . 0.5(3) no
N212 C211 N211 C212 . . . . 177.4(3) no
N212 C211 N211 C213 . . . . -0.6(3) no
N212 B2 N222 C221 . . . . 92.7(4) no
N212 B2 N222 C224 . . . . -83.8(4) no
N221 C221 N222 C224 . . . . -0.3(4) no
N221 C221 N222 B2 . . . . -177.2(3) no
N221 C223 C224 N222 . . . . 1.0(5) no
N222 C221 N221 C222 . . . . -174.9(3) no
N222 C221 N221 C223 . . . . 0.9(4) no
N222 B2 N212 C211 . . . . -85.3(3) no
N222 B2 N212 C214 . . . . 87.5(4) no
C111 N111 C113 C114 . . . . 0.2(5) no
C111 N112 C114 C113 . . . . 1.3(5) no
C112 N111 C113 C114 . . . . 179.5(4) no
C113 C114 N112 B1 . . . . -175.8(4) no
C121 N121 C123 C124 . . . . 0.1(5) no
C121 N122 C124 C123 . . . . -0.0(4) no
C122 N121 C123 C124 . . . . 177.8(4) no
C123 C124 N122 B1 . . . . 179.3(3) no
C131 P11 C141 C142 . . . . -164.1(3) no
C131 P11 C141 C146 . . . . 9.2(3) no
C131 P11 C151 C152 . . . . -129.3(2) no
C131 P11 C151 C156 . . . . 54.2(2) no
C131 C132 C133 C134 . . . . -0.3(7) no
C131 C136 C135 C134 . . . . -0.7(7) no
C132 C131 P11 C141 . . . . -74.1(3) no
C132 C131 P11 C151 . . . . -171.5(3) no
C132 C131 C136 C135 . . . . 1.8(6) no
C132 C133 C134 C135 . . . . 1.5(7) no
C133 C132 C131 C136 . . . . -1.4(6) no
C133 C134 C135 C136 . . . . -1.0(7) no
C136 C131 P11 C141 . . . . 109.3(3) no
C136 C131 P11 C151 . . . . 11.8(4) no
C141 P11 C151 C152 . . . . 128.2(2) no
C141 P11 C151 C156 . . . . -48.3(2) no
C141 C142 C143 C144 . . . . 1.5(7) no
C141 C146 C145 C144 . . . . -0.1(7) no
C142 C141 P11 C151 . . . . -60.0(3) no
C142 C141 C146 C145 . . . . 2.1(6) no
C142 C143 C144 C145 . . . . 0.6(8) no
C143 C142 C141 C146 . . . . -2.8(6) no
C143 C144 C145 C146 . . . . -1.3(8) no
C146 C141 P11 C151 . . . . 113.3(3) no
C151 C152 C153 C154 . . . . -0.7(5) no
C151 C156 C155 C154 . . . . -1.6(5) no
C152 C151 C156 C155 . . . . 1.3(4) no
C152 C153 C154 C155 . . . . 0.4(5) no
C153 C152 C151 C156 . . . . -0.2(4) no
C153 C154 C155 C156 . . . . 0.7(5) no
C161 P12 C171 C172 . . . . -75.1(3) no
C161 P12 C171 C176 . . . . 109.3(3) no
C161 P12 C181 C182 . . . . 129.0(3) no
C161 P12 C181 C186 . . . . -47.6(3) no
C161 C162 C163 C164 . . . . 0.2(8) no
C161 C166 C165 C164 . . . . 1.1(6) no
C162 C161 P12 C171 . . . . 45.1(3) no
C162 C161 P12 C181 . . . . 150.1(3) no
C162 C161 C166 C165 . . . . -1.4(6) no
C162 C163 C164 C165 . . . . -0.6(8) no
C163 C162 C161 C166 . . . . 0.7(6) no
C163 C164 C165 C166 . . . . -0.1(7) no
C166 C161 P12 C171 . . . . -140.2(3) no
C166 C161 P12 C181 . . . . -35.3(3) no
C171 P12 C181 C182 . . . . -126.7(3) no
C171 P12 C181 C186 . . . . 56.7(3) no
C171 C172 C173 C174 . . . . 1.1(7) no
C171 C176 C175 C174 . . . . 1.2(8) no
C172 C171 P12 C181 . . . . -176.3(3) no
C172 C171 C176 C175 . . . . 1.6(6) no
C172 C173 C174 C175 . . . . 1.7(8) no
C173 C172 C171 C176 . . . . -2.7(6) no
C173 C174 C175 C176 . . . . -2.9(9) no
C176 C171 P12 C181 . . . . 8.0(4) no
C181 C182 C183 C184 . . . . -0.1(6) no
C181 C186 C185 C184 . . . . -0.1(7) no
C182 C181 C186 C185 . . . . 0.2(6) no
C182 C183 C184 C185 . . . . 0.1(7) no
C183 C182 C181 C186 . . . . -0.1(6) no
C183 C184 C185 C186 . . . . -0.0(7) no
C211 N211 C213 C214 . . . . 0.0(3) no
C211 N212 C214 C213 . . . . -0.8(3) no
C212 N211 C213 C214 . . . . -177.8(3) no
C213 C214 N212 B2 . . . . -174.9(3) no
C221 N221 C223 C224 . . . . -1.2(5) no
C221 N222 C224 C223 . . . . -0.4(5) no
C222 N221 C223 C224 . . . . 174.5(4) no
C223 C224 N222 B2 . . . . 176.7(4) no
C231 P21 C241 C242 . . . . -164.9(3) no
C231 P21 C241 C246 . . . . 12.5(3) no
C231 P21 C251 C252 . . . . -139.2(3) no
C231 P21 C251 C256 . . . . 47.2(3) no
C231 C232 C233 C234 . . . . 3.0(4) no
C231 C236 C235 C234 . . . . 2.3(4) no
C232 C231 P21 C241 . . . . -62.3(2) no
C232 C231 P21 C251 . . . . -160.3(2) no
C232 C231 C236 C235 . . . . 0.9(4) no
C232 C233 C234 C235 . . . . 0.3(5) no
C233 C232 C231 C236 . . . . -3.6(4) no
C233 C234 C235 C236 . . . . -2.9(5) no
C236 C231 P21 C241 . . . . 127.8(2) no
C236 C231 P21 C251 . . . . 29.8(2) no
C241 P21 C251 C252 . . . . 115.0(3) no
C241 P21 C251 C256 . . . . -58.6(3) no
C241 C242 C243 C244 . . . . 0.8(6) no
C241 C246 C245 C244 . . . . 0.2(6) no
C242 C241 P21 C251 . . . . -61.4(3) no
C242 C241 C246 C245 . . . . -0.0(5) no
C242 C243 C244 C245 . . . . -0.6(7) no
C243 C242 C241 C246 . . . . -0.5(6) no
C243 C244 C245 C246 . . . . 0.0(7) no
C246 C241 P21 C251 . . . . 116.1(3) no
C251 C252 C253 C254 . . . . -0.7(7) no
C251 C256 C255 C254 . . . . -1.7(6) no
C252 C251 C256 C255 . . . . 1.3(5) no
C252 C253 C254 C255 . . . . 0.3(8) no
C253 C252 C251 C256 . . . . -0.1(6) no
C253 C254 C255 C256 . . . . 0.9(8) no
C261 P22 C271 C272 . . . . -76.0(3) no
C261 P22 C271 C276 . . . . 108.5(3) no
C261 P22 C281 C282 . . . . 126.0(2) no
C261 P22 C281 C286 . . . . -51.5(2) no
C261 C262 C263 C264 . . . . 0.5(6) no
C261 C266 C265 C264 . . . . 0.9(6) no
C262 C261 P22 C271 . . . . 57.7(3) no
C262 C261 P22 C281 . . . . 163.1(3) no
C262 C261 C266 C265 . . . . -1.4(5) no
C262 C263 C264 C265 . . . . -1.0(6) no
C263 C262 C261 C266 . . . . 0.7(5) no
C263 C264 C265 C266 . . . . 0.3(6) no
C266 C261 P22 C271 . . . . -131.1(3) no
C266 C261 P22 C281 . . . . -25.7(3) no
C271 P22 C281 C282 . . . . -129.7(2) no
C271 P22 C281 C286 . . . . 52.8(2) no
C271 C272 C273 C274 . . . . 1.2(6) no
C271 C276 C275 C274 . . . . 0.1(5) no
C272 C271 P22 C281 . . . . -178.5(2) no
C272 C271 C276 C275 . . . . 2.2(5) no
C272 C273 C274 C275 . . . . 1.2(6) no
C273 C272 C271 C276 . . . . -2.9(5) no
C273 C274 C275 C276 . . . . -1.8(6) no
C276 C271 P22 C281 . . . . 6.0(3) no
C281 C282 C283 C284 . . . . 0.0(5) no
C281 C286 C285 C284 . . . . -0.6(5) no
C282 C281 C286 C285 . . . . 1.4(4) no
C282 C283 C284 C285 . . . . 0.9(5) no
C283 C282 C281 C286 . . . . -1.1(4) no
C283 C284 C285 C286 . . . . -0.6(5) no
