# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound_1f
_database_code_depnum_ccdc_archive 'CCDC 1874175'
_audit_update_record             
;
2018-10-19 deposited with the CCDC.
2018-11-26 downloaded from the CCDC.
;

_audit_creation_date             2018-02-03

_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'xcalibur in C:\Users\Kathy\Desk At 21:18 on '
_chemical_name_systematic        ?
_chemical_melting_point          ?

# Hand-made tables can be put in the cif. The number of columns 
# is set in the loop header. 
# The contants of each column can either be a piece of text 
# without any spaces (eg a number) or other text enclosed in " " 
# Remove the leading # in the following example 

#geom_extra_table_head_A 
#; 
#Table 2. 
#Molecular parameters deviating most from MOGUL averages 
#; 
# 
#loop_ 
#_geom_extra_tableA_col_1 
#_geom_extra_tableA_col_2 
#_geom_extra_tableA_col_3 
#_geom_extra_tableA_col_4 
# 
#Parameter "Observed Value" "MOGUL Value" "MOGUL e.s.d" 
#N5-C6-C4 129 124 "7 (\%)" 
#C3-O10-C2 105 109 "2 (\%)" 
#C6-O7 1.25 1.22 ".02 (\%A)" 
# 


_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   14.4644(2)
_cell_length_b                   14.2915(2)
_cell_length_c                   13.02530(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.2830(13)
_cell_angle_gamma                90
_cell_volume                     2630.93(2)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2

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 0.0181 0.0091 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'
B 0.0090 0.0039 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'
N 0.0311 0.0180 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'
O 0.0492 0.0322 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'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.3331 0.5567 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 0.0552 3.2960 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'


_cell_formula_units_Z            4

# Given Formula = C21 H26 B1 N6 O1 P1 Ru1 S3 
# Dc =      1.56 Fooo =   1256.00 Mu =     78.42 M =    617.53
# Found Formula = C21 H26 B1 N6 O1 P1 Ru1 S3 
# Dc =      1.56 FOOO =   1256.00 Mu =     78.42 M =    617.53

_chemical_formula_sum            'C21 H26 B1 N6 O1 P1 Ru1 S3'
_chemical_formula_moiety         'C21 H26 B1 N6 O1 P1 Ru1 S3'
_chemical_compound_source        ?
_chemical_formula_weight         617.53


_cell_measurement_reflns_used    17033
_cell_measurement_theta_min      3
_cell_measurement_theta_max      74
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.089
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_max          0.386

_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1256
_exptl_absorpt_coefficient_mu    7.842

# Sheldrick geometric approximatio 0.22 0.50 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_absorpt_correction_T_min  0.42
_exptl_absorpt_correction_T_max  0.50
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            33595
_reflns_number_total             5301
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_av_sigmaI/netI    0.0306
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 5301 
# Theoretical number of reflections is about 10682 


_diffrn_reflns_theta_min         4.400
_diffrn_reflns_theta_max         74.000
_diffrn_measured_fraction_theta_max 0.995

_diffrn_reflns_theta_full        72.798
_diffrn_measured_fraction_theta_full 1.000


_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       16
_reflns_limit_h_min              -17
_reflns_limit_h_max              17
_reflns_limit_k_min              0
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              16

_oxford_diffrn_Wilson_B_factor   1.97
_oxford_diffrn_Wilson_scale      0.10

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.74
_refine_diff_density_max         0.84


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         5301
_refine_ls_number_restraints     42
_refine_ls_number_parameters     307
_oxford_refine_ls_R_factor_ref   0.0364
_refine_ls_wR_factor_ref         0.0954
_refine_ls_goodness_of_fit_ref   1.0740
_refine_ls_shift/su_max          0.0007818
_refine_ls_shift/su_mean         0.0000327


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        5301
_refine_ls_R_factor_all          0.0364
_refine_ls_wR_factor_all         0.0954

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4954
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_gt          0.0928

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.06P)² + 2.31P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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
B1 B 0.7800(2) 0.3455(2) 0.3059(2) 0.0216 1.0000 Uani . . . . . .
Ru1 Ru 0.743347(14) 0.461937(13) 0.197457(15) 0.0225 1.0000 Uani . . . . . .
S1 S 0.65155(5) 0.34652(5) 0.08826(5) 0.0276 1.0000 Uani . . . . . .
S2 S 0.88715(5) 0.41659(5) 0.13227(6) 0.0300 1.0000 Uani . . . . . .
S3 S 0.83775(5) 0.54920(5) 0.34015(6) 0.0318 1.0000 Uani . . . . . .
P1 P 0.70928(5) 0.58087(5) 0.06277(6) 0.0282 1.0000 Uani . . . . . .
N1 N 0.70298(17) 0.26735(16) 0.28111(18) 0.0247 1.0000 Uani . . . . . .
N2 N 0.6030(2) 0.18163(19) 0.1692(2) 0.0335 1.0000 Uani . . . . . .
N3 N 0.87517(17) 0.29805(16) 0.29184(18) 0.0252 1.0000 Uani . . . . . .
N4 N 1.00042(17) 0.27317(17) 0.2262(2) 0.0290 1.0000 Uani . . . . . .
N5 N 0.79966(17) 0.38217(16) 0.42136(18) 0.0256 1.0000 Uani . . . . . .
N6 N 0.87112(19) 0.47965(19) 0.5423(2) 0.0329 1.0000 Uani . . . . . .
C1 C 0.6417(2) 0.4806(2) 0.2560(2) 0.0316 1.0000 Uani . . . . . .
C2 C 0.65160(19) 0.2632(2) 0.1816(2) 0.0251 1.0000 Uani . . . . . .
C3 C 0.6864(3) 0.1851(2) 0.3311(2) 0.0368 1.0000 Uani . . . . . .
C4 C 0.6241(3) 0.1332(2) 0.2635(3) 0.0417 1.0000 Uani . . . . . .
C5 C 0.5418(3) 0.1509(3) 0.0716(3) 0.0465 1.0000 Uani . . . . . .
C6 C 0.92141(19) 0.32700(19) 0.2183(2) 0.0249 1.0000 Uani . . . . . .
C7 C 0.9262(2) 0.2245(2) 0.3463(2) 0.0311 1.0000 Uani . . . . . .
C8 C 1.0030(2) 0.2090(2) 0.3059(2) 0.0333 1.0000 Uani . . . . . .
C9 C 1.0701(2) 0.2849(2) 0.1618(3) 0.0400 1.0000 Uani . . . . . .
C10 C 0.8362(2) 0.46915(19) 0.4377(2) 0.0270 1.0000 Uani . . . . . .
C11 C 0.8113(2) 0.3379(2) 0.5188(2) 0.0316 1.0000 Uani . . . . . .
C12 C 0.8547(2) 0.3984(2) 0.5929(2) 0.0354 1.0000 Uani . . . . . .
C13 C 0.9195(3) 0.5627(3) 0.5918(3) 0.0435 1.0000 Uani . . . . . .
C21 C 0.7907(3) 0.5933(3) -0.0256(3) 0.0512 1.0000 Uani . . . . . .
C22 C 0.5996(2) 0.5615(2) -0.0344(3) 0.0370 1.0000 Uani . . . . . .
C23 C 0.6869(3) 0.7014(2) 0.0986(3) 0.0468 1.0000 Uani D U . . . .
C24 C 0.7116(3) 0.7802(3) 0.0486(4) 0.0668 1.0000 Uani D U . . . .
C25 C 0.6840(3) 0.8697(3) 0.0776(5) 0.0796 1.0000 Uani D U . . . .
C26 C 0.6315(4) 0.8791(3) 0.1519(4) 0.0818 1.0000 Uani D U . . . .
C27 C 0.6027(5) 0.8015(3) 0.1996(4) 0.0869 1.0000 Uani D U . . . .
C28 C 0.6341(5) 0.7132(3) 0.1754(4) 0.0726 1.0000 Uani D U . . . .
O1 O 0.57680(18) 0.48843(19) 0.2953(2) 0.0453 1.0000 Uani . . . . . .
H31 H 0.7144 0.1688 0.4015 0.0436 1.0000 Uiso . . . . . .
H41 H 0.5992 0.0743 0.2775 0.0499 1.0000 Uiso . . . . . .
H51 H 0.5154 0.0918 0.0818 0.0570 1.0000 Uiso . . . . . .
H52 H 0.5778 0.1461 0.0188 0.0570 1.0000 Uiso . . . . . .
H53 H 0.4924 0.1953 0.0506 0.0570 1.0000 Uiso . . . . . .
H71 H 0.9095 0.1910 0.4027 0.0373 1.0000 Uiso . . . . . .
H81 H 1.0501 0.1626 0.3278 0.0394 1.0000 Uiso . . . . . .
H91 H 1.0965 0.3459 0.1720 0.0479 1.0000 Uiso . . . . . .
H92 H 1.1188 0.2397 0.1813 0.0479 1.0000 Uiso . . . . . .
H93 H 1.0406 0.2768 0.0898 0.0479 1.0000 Uiso . . . . . .
H111 H 0.7921 0.2759 0.5304 0.0371 1.0000 Uiso . . . . . .
H121 H 0.8708 0.3872 0.6663 0.0421 1.0000 Uiso . . . . . .
H131 H 0.9372 0.5536 0.6657 0.0530 1.0000 Uiso . . . . . .
H132 H 0.9744 0.5738 0.5646 0.0530 1.0000 Uiso . . . . . .
H133 H 0.8782 0.6150 0.5772 0.0530 1.0000 Uiso . . . . . .
H211 H 0.8529 0.6043 0.0139 0.0621 1.0000 Uiso . . . . . .
H212 H 0.7717 0.6443 -0.0722 0.0621 1.0000 Uiso . . . . . .
H213 H 0.7899 0.5373 -0.0651 0.0621 1.0000 Uiso . . . . . .
H221 H 0.5487 0.5541 0.0008 0.0447 1.0000 Uiso . . . . . .
H222 H 0.5873 0.6136 -0.0805 0.0447 1.0000 Uiso . . . . . .
H223 H 0.6055 0.5065 -0.0734 0.0447 1.0000 Uiso . . . . . .
H241 H 0.7464 0.7731 -0.0052 0.0928 1.0000 Uiso . . . . . .
H251 H 0.7029 0.9236 0.0444 0.1183 1.0000 Uiso . . . . . .
H261 H 0.6130 0.9397 0.1695 0.1029 1.0000 Uiso . . . . . .
H271 H 0.5643 0.8077 0.2499 0.1397 1.0000 Uiso . . . . . .
H281 H 0.6188 0.6597 0.2117 0.1056 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          3.19(3)
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
B1 . Ru1 . 2.174(3) yes
B1 . N1 . 1.561(4) yes
B1 . N3 . 1.580(4) yes
B1 . N5 . 1.561(4) yes
Ru1 . S1 . 2.3881(7) yes
Ru1 . S2 . 2.4938(7) yes
Ru1 . S3 . 2.4071(8) yes
Ru1 . P1 . 2.4170(7) yes
Ru1 . C1 . 1.813(3) yes
S1 . C2 . 1.701(3) yes
S2 . C6 . 1.704(3) yes
S3 . C10 . 1.713(3) yes
P1 . C21 . 1.823(4) yes
P1 . C22 . 1.828(3) yes
P1 . C23 . 1.831(4) yes
N1 . C2 . 1.352(4) yes
N1 . C3 . 1.389(4) yes
N2 . C2 . 1.354(4) yes
N2 . C4 . 1.386(4) yes
N2 . C5 . 1.454(4) yes
N3 . C6 . 1.345(4) yes
N3 . C7 . 1.390(4) yes
N4 . C6 . 1.363(4) yes
N4 . C8 . 1.380(4) yes
N4 . C9 . 1.452(4) yes
N5 . C10 . 1.350(4) yes
N5 . C11 . 1.396(4) yes
N6 . C10 . 1.357(4) yes
N6 . C12 . 1.380(4) yes
N6 . C13 . 1.457(4) yes
C1 . O1 . 1.167(4) yes
C3 . C4 . 1.340(4) yes
C3 . H31 . 0.950 no
C4 . H41 . 0.950 no
C5 . H51 . 0.949 no
C5 . H52 . 0.949 no
C5 . H53 . 0.951 no
C7 . C8 . 1.345(5) yes
C7 . H71 . 0.950 no
C8 . H81 . 0.950 no
C9 . H91 . 0.949 no
C9 . H92 . 0.950 no
C9 . H93 . 0.951 no
C11 . C12 . 1.347(4) yes
C11 . H111 . 0.950 no
C12 . H121 . 0.949 no
C13 . H131 . 0.950 no
C13 . H132 . 0.949 no
C13 . H133 . 0.950 no
C21 . H211 . 0.950 no
C21 . H212 . 0.951 no
C21 . H213 . 0.950 no
C22 . H221 . 0.952 no
C22 . H222 . 0.949 no
C22 . H223 . 0.949 no
C23 . C24 . 1.385(5) yes
C23 . C28 . 1.392(6) yes
C24 . C25 . 1.415(6) yes
C24 . H241 . 0.951 no
C25 . C26 . 1.358(7) yes
C25 . H251 . 0.952 no
C26 . C27 . 1.377(7) yes
C26 . H261 . 0.949 no
C27 . C28 . 1.400(5) yes
C27 . H271 . 0.949 no
C28 . H281 . 0.950 no
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
Ru1 . B1 . N1 . 110.41(18) yes
Ru1 . B1 . N3 . 110.57(18) yes
N1 . B1 . N3 . 105.7(2) yes
Ru1 . B1 . N5 . 109.74(18) yes
N1 . B1 . N5 . 114.5(2) yes
N3 . B1 . N5 . 105.7(2) yes
B1 . Ru1 . S1 . 83.44(8) yes
B1 . Ru1 . S2 . 85.21(8) yes
S1 . Ru1 . S2 . 90.92(3) yes
B1 . Ru1 . S3 . 82.84(8) yes
S1 . Ru1 . S3 . 165.90(3) yes
S2 . Ru1 . S3 . 91.16(3) yes
B1 . Ru1 . P1 . 173.56(8) yes
S1 . Ru1 . P1 . 92.97(2) yes
S2 . Ru1 . P1 . 89.52(2) yes
S3 . Ru1 . P1 . 100.99(3) yes
B1 . Ru1 . C1 . 86.97(13) yes
S1 . Ru1 . C1 . 87.39(10) yes
S2 . Ru1 . C1 . 172.14(10) yes
S3 . Ru1 . C1 . 88.66(10) yes
P1 . Ru1 . C1 . 98.23(10) yes
Ru1 . S1 . C2 . 98.18(10) yes
Ru1 . S2 . C6 . 96.80(10) yes
Ru1 . S3 . C10 . 97.58(10) yes
Ru1 . P1 . C21 . 117.89(12) yes
Ru1 . P1 . C22 . 114.15(11) yes
C21 . P1 . C22 . 99.20(17) yes
Ru1 . P1 . C23 . 119.75(12) yes
C21 . P1 . C23 . 104.0(2) yes
C22 . P1 . C23 . 98.28(16) yes
B1 . N1 . C2 . 116.9(2) yes
B1 . N1 . C3 . 134.0(2) yes
C2 . N1 . C3 . 107.3(2) yes
C2 . N2 . C4 . 108.3(2) yes
C2 . N2 . C5 . 124.6(3) yes
C4 . N2 . C5 . 127.1(3) yes
B1 . N3 . C6 . 121.9(2) yes
B1 . N3 . C7 . 130.3(2) yes
C6 . N3 . C7 . 107.8(2) yes
C6 . N4 . C8 . 108.7(2) yes
C6 . N4 . C9 . 124.4(3) yes
C8 . N4 . C9 . 126.9(3) yes
B1 . N5 . C10 . 116.5(2) yes
B1 . N5 . C11 . 133.3(2) yes
C10 . N5 . C11 . 107.9(2) yes
C10 . N6 . C12 . 108.7(2) yes
C10 . N6 . C13 . 125.1(3) yes
C12 . N6 . C13 . 126.1(3) yes
Ru1 . C1 . O1 . 176.8(3) yes
S1 . C2 . N2 . 126.7(2) yes
S1 . C2 . N1 . 124.8(2) yes
N2 . C2 . N1 . 108.5(2) yes
N1 . C3 . C4 . 108.6(3) yes
N1 . C3 . H31 . 125.4 no
C4 . C3 . H31 . 126.0 no
N2 . C4 . C3 . 107.3(3) yes
N2 . C4 . H41 . 126.3 no
C3 . C4 . H41 . 126.5 no
N2 . C5 . H51 . 109.6 no
N2 . C5 . H52 . 109.3 no
H51 . C5 . H52 . 109.7 no
N2 . C5 . H53 . 109.3 no
H51 . C5 . H53 . 109.5 no
H52 . C5 . H53 . 109.5 no
S2 . C6 . N4 . 126.6(2) yes
S2 . C6 . N3 . 125.5(2) yes
N4 . C6 . N3 . 108.0(2) yes
N3 . C7 . C8 . 108.6(3) yes
N3 . C7 . H71 . 125.5 no
C8 . C7 . H71 . 125.9 no
N4 . C8 . C7 . 107.0(2) yes
N4 . C8 . H81 . 126.4 no
C7 . C8 . H81 . 126.7 no
N4 . C9 . H91 . 109.4 no
N4 . C9 . H92 . 109.4 no
H91 . C9 . H92 . 109.5 no
N4 . C9 . H93 . 109.6 no
H91 . C9 . H93 . 109.5 no
H92 . C9 . H93 . 109.4 no
S3 . C10 . N6 . 127.6(2) yes
S3 . C10 . N5 . 124.4(2) yes
N6 . C10 . N5 . 108.0(3) yes
N5 . C11 . C12 . 107.9(3) yes
N5 . C11 . H111 . 125.8 no
C12 . C11 . H111 . 126.3 no
N6 . C12 . C11 . 107.4(3) yes
N6 . C12 . H121 . 126.3 no
C11 . C12 . H121 . 126.2 no
N6 . C13 . H131 . 109.7 no
N6 . C13 . H132 . 109.3 no
H131 . C13 . H132 . 109.6 no
N6 . C13 . H133 . 109.2 no
H131 . C13 . H133 . 109.5 no
H132 . C13 . H133 . 109.6 no
P1 . C21 . H211 . 109.8 no
P1 . C21 . H212 . 109.9 no
H211 . C21 . H212 . 109.4 no
P1 . C21 . H213 . 108.9 no
H211 . C21 . H213 . 109.5 no
H212 . C21 . H213 . 109.4 no
P1 . C22 . H221 . 109.2 no
P1 . C22 . H222 . 109.8 no
H221 . C22 . H222 . 109.4 no
P1 . C22 . H223 . 109.4 no
H221 . C22 . H223 . 109.4 no
H222 . C22 . H223 . 109.6 no
P1 . C23 . C24 . 124.6(4) yes
P1 . C23 . C28 . 116.8(3) yes
C24 . C23 . C28 . 118.4(4) yes
C23 . C24 . C25 . 119.6(5) yes
C23 . C24 . H241 . 119.4 no
C25 . C24 . H241 . 121.0 no
C24 . C25 . C26 . 120.8(5) yes
C24 . C25 . H251 . 119.0 no
C26 . C25 . H251 . 120.2 no
C25 . C26 . C27 . 120.7(4) yes
C25 . C26 . H261 . 119.4 no
C27 . C26 . H261 . 119.9 no
C26 . C27 . C28 . 118.7(5) yes
C26 . C27 . H271 . 121.0 no
C28 . C27 . H271 . 120.3 no
C27 . C28 . C23 . 121.7(5) yes
C27 . C28 . H281 . 119.5 no
C23 . C28 . H281 . 118.8 no


_chemical_properties_physical    Air-sensitive,Heat-sensitive,Light-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound_1h
_database_code_depnum_ccdc_archive 'CCDC 1874177'
_audit_update_record             
;
2018-10-19 deposited with the CCDC.
2018-11-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_Compound_1h         
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Diffraction data were collected in 2001 at room temperature
on diffractometers using a sealed tube X-ray source and single point
counter detector. As such the data beyond 2 theta = 45 degrees
with molybdenum radiation was typically too
weak and diffuse to be observable in a sensible time frame, and
so the standard data collections did not go beyond these angles.
;

# end Validation Reply Form
_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H24 B N6 O P Ru S3'
_chemical_formula_sum            'C16 H24 B N6 O P Ru S3'
_chemical_formula_weight         555.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.763(2)
_cell_length_b                   12.5156(18)
_cell_length_c                   13.792(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.727(14)
_cell_angle_gamma                90
_cell_volume                     2364.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    64
_cell_measurement_theta_min      4.85
_cell_measurement_theta_max      11.34

_exptl_crystal_description       prisms
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_F_000             1128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.016
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.8095
_exptl_absorpt_correction_T_max  0.8542
_exptl_absorpt_process_details   
;
ellipsoidal [mu*r = 0.07]
XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION    Ver. 5.03/486
COPYRIGHT(c) 1990-4 Siemens Analytical X-ray Insts.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3227
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.202
_diffrn_reflns_theta_max         22.499
_diffrn_reflns_theta_full        22.499
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3079
_reflns_number_gt                2362
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Siemens XSCANS'
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0353P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3079
_refine_ls_number_parameters     295
_refine_ls_number_restraints     101
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.0871
_refine_ls_wR_factor_gt          0.0784
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.27940(3) 0.52361(4) 0.27353(3) 0.03586(15) Uani 1 1 d D . . . .
S1 S 0.20192(13) 0.42888(12) 0.13488(11) 0.0505(4) Uani 1 1 d . . . . .
S2 S 0.34632(13) 0.65540(13) 0.38689(11) 0.0517(4) Uani 1 1 d . . . . .
S3 S 0.12823(11) 0.51618(13) 0.36119(10) 0.0481(3) Uani 1 1 d . . . . .
P1 P 0.3510(8) 0.3715(8) 0.3628(9) 0.045(4) Uani 0.457(3) 1 d D U P A 1
P1' P 0.3477(12) 0.3680(12) 0.3553(13) 0.052(5) Uani 0.323(3) 1 d D U P A 2
P1" P 0.3519(18) 0.3825(16) 0.3767(16) 0.061(6) Uani 0.219(3) 1 d D U P A 3
B1 B 0.2120(5) 0.6602(5) 0.1990(4) 0.0355(13) Uani 1 1 d . . . . .
C1 C 0.1753(4) 0.5359(5) 0.0599(4) 0.0405(12) Uani 1 1 d . . . . .
N2 N 0.1926(3) 0.6395(4) 0.0874(3) 0.0383(10) Uani 1 1 d . . . . .
C3 C 0.1611(5) 0.7024(5) 0.0079(4) 0.0515(15) Uani 1 1 d . . . . .
H3A H 0.163408 0.776662 0.006115 0.062 Uiso 1 1 calc R U . . .
C4 C 0.1269(6) 0.6396(6) -0.0653(5) 0.0610(18) Uani 1 1 d . . . . .
H4A H 0.102259 0.662016 -0.127223 0.073 Uiso 1 1 calc R U . . .
N5 N 0.1347(4) 0.5352(4) -0.0332(3) 0.0518(12) Uani 1 1 d . . . . .
C6 C 0.1023(6) 0.4394(7) -0.0865(5) 0.072(2) Uani 1 1 d . . . . .
H6A H 0.146909 0.423088 -0.133718 0.109 Uiso 1 1 calc R U . . .
H6B H 0.038257 0.450966 -0.119227 0.109 Uiso 1 1 calc R U . . .
H6C H 0.100309 0.380707 -0.041926 0.109 Uiso 1 1 calc R U . . .
C7 C 0.3228(4) 0.7663(5) 0.3150(4) 0.0448(14) Uani 1 1 d . . . . .
N8 N 0.2713(3) 0.7640(4) 0.2258(3) 0.0405(11) Uani 1 1 d . . . . .
C9 C 0.2665(5) 0.8691(5) 0.1930(5) 0.0538(16) Uani 1 1 d . . . . .
H9A H 0.235314 0.892376 0.133822 0.065 Uiso 1 1 calc R U . . .
C10 C 0.3142(5) 0.9310(5) 0.2606(5) 0.0624(18) Uani 1 1 d . . . . .
H10A H 0.322369 1.004596 0.256417 0.075 Uiso 1 1 calc R U . . .
N11 N 0.3491(4) 0.8678(4) 0.3370(4) 0.0555(13) Uani 1 1 d . . . . .
C12 C 0.4011(7) 0.9007(7) 0.4292(5) 0.078(2) Uani 1 1 d . . . . .
H12A H 0.385680 0.973757 0.442146 0.117 Uiso 1 1 calc R U . . .
H12B H 0.470161 0.893822 0.425631 0.117 Uiso 1 1 calc R U . . .
H12C H 0.381873 0.856103 0.480579 0.117 Uiso 1 1 calc R U . . .
C13 C 0.0704(4) 0.6222(4) 0.3037(4) 0.0364(12) Uani 1 1 d . . . . .
N14 N 0.1069(3) 0.6810(3) 0.2335(3) 0.0368(10) Uani 1 1 d . . . . .
C15 C 0.0381(4) 0.7588(5) 0.2041(4) 0.0411(13) Uani 1 1 d . . . . .
H15A H 0.043971 0.809119 0.155405 0.049 Uiso 1 1 calc R U . . .
C16 C -0.0372(5) 0.7500(5) 0.2566(4) 0.0477(14) Uani 1 1 d . . . . .
H16A H -0.092557 0.792972 0.252400 0.057 Uiso 1 1 calc R U . . .
N17 N -0.0175(4) 0.6649(4) 0.3184(4) 0.0514(13) Uani 1 1 d . . . . .
C18 C -0.0795(5) 0.6273(7) 0.3911(6) 0.073(2) Uani 1 1 d . . . . .
H18A H -0.120293 0.570229 0.364188 0.110 Uiso 1 1 calc R U . . .
H18B H -0.119683 0.685004 0.409763 0.110 Uiso 1 1 calc R U . . .
H18C H -0.039401 0.601887 0.447361 0.110 Uiso 1 1 calc R U . . .
C19 C 0.3833(5) 0.5465(4) 0.2076(4) 0.0474(14) Uani 1 1 d . . . . .
O19 O 0.4513(4) 0.5651(5) 0.1656(4) 0.0792(15) Uani 1 1 d . . . . .
C20 C 0.3219(13) 0.2360(12) 0.3215(13) 0.070(4) Uiso 0.457(3) 1 d D U P A 1
H20A H 0.252396 0.226138 0.315499 0.105 Uiso 0.457(3) 1 calc R U P A 1
H20B H 0.345981 0.224582 0.259376 0.105 Uiso 0.457(3) 1 calc R U P A 1
H20C H 0.351993 0.185896 0.367915 0.105 Uiso 0.457(3) 1 calc R U P A 1
C21 C 0.4841(9) 0.3700(15) 0.3683(13) 0.058(4) Uiso 0.457(3) 1 d D U P A 1
H21A H 0.509286 0.438484 0.389639 0.087 Uiso 0.457(3) 1 calc R U P A 1
H21B H 0.509508 0.315974 0.413339 0.087 Uiso 0.457(3) 1 calc R U P A 1
H21C H 0.503495 0.354660 0.304800 0.087 Uiso 0.457(3) 1 calc R U P A 1
C22 C 0.3331(14) 0.3608(16) 0.4920(10) 0.080(5) Uiso 0.457(3) 1 d D U P A 1
H22A H 0.346366 0.428517 0.523181 0.119 Uiso 0.457(3) 1 calc R U P A 1
H22B H 0.266788 0.340377 0.498551 0.119 Uiso 0.457(3) 1 calc R U P A 1
H22C H 0.376582 0.307785 0.522126 0.119 Uiso 0.457(3) 1 calc R U P A 1
C20' C 0.3534(19) 0.2476(19) 0.2821(17) 0.083(7) Uiso 0.323(3) 1 d D U P A 2
H20D H 0.289384 0.230972 0.251700 0.125 Uiso 0.323(3) 1 calc R U P A 2
H20E H 0.396899 0.259043 0.232844 0.125 Uiso 0.323(3) 1 calc R U P A 2
H20F H 0.376912 0.189261 0.323134 0.125 Uiso 0.323(3) 1 calc R U P A 2
C21' C 0.4740(14) 0.385(2) 0.4051(18) 0.071(6) Uiso 0.323(3) 1 d D U P A 2
H21D H 0.479732 0.446947 0.445784 0.106 Uiso 0.323(3) 1 calc R U P A 2
H21E H 0.494566 0.322829 0.443143 0.106 Uiso 0.323(3) 1 calc R U P A 2
H21F H 0.514553 0.392611 0.352854 0.106 Uiso 0.323(3) 1 calc R U P A 2
C22' C 0.2931(18) 0.318(2) 0.4614(16) 0.089(7) Uiso 0.323(3) 1 d D U P A 2
H22D H 0.224637 0.305603 0.444445 0.133 Uiso 0.323(3) 1 calc R U P A 2
H22E H 0.324176 0.252225 0.482725 0.133 Uiso 0.323(3) 1 calc R U P A 2
H22F H 0.301586 0.369697 0.512926 0.133 Uiso 0.323(3) 1 calc R U P A 2
C20" C 0.286(2) 0.255(2) 0.377(3) 0.080(9) Uiso 0.219(3) 1 d D U P A 3
H20G H 0.268636 0.232230 0.310735 0.119 Uiso 0.219(3) 1 calc R U P A 3
H20H H 0.326310 0.202204 0.410804 0.119 Uiso 0.219(3) 1 calc R U P A 3
H20I H 0.227261 0.264447 0.408481 0.119 Uiso 0.219(3) 1 calc R U P A 3
C21" C 0.473(2) 0.334(3) 0.350(3) 0.074(9) Uiso 0.219(3) 1 d D U P A 3
H21G H 0.471379 0.318192 0.282205 0.111 Uiso 0.219(3) 1 calc R U P A 3
H21H H 0.520798 0.387616 0.368012 0.111 Uiso 0.219(3) 1 calc R U P A 3
H21I H 0.488452 0.270093 0.387475 0.111 Uiso 0.219(3) 1 calc R U P A 3
C22" C 0.374(2) 0.406(3) 0.5083(18) 0.071(9) Uiso 0.219(3) 1 d D U P A 3
H22G H 0.409190 0.471286 0.520113 0.107 Uiso 0.219(3) 1 calc R U P A 3
H22H H 0.312736 0.409833 0.535757 0.107 Uiso 0.219(3) 1 calc R U P A 3
H22I H 0.411785 0.347590 0.538080 0.107 Uiso 0.219(3) 1 calc R U P A 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C19 1.793(6) . ?
Ru1 B1 2.157(6) . ?
Ru1 S2 2.3929(17) . ?
Ru1 P1' 2.395(11) . ?
Ru1 S1 2.4068(17) . ?
Ru1 P1" 2.420(13) . ?
Ru1 P1 2.423(7) . ?
Ru1 S3 2.5103(15) . ?
S1 C1 1.709(6) . ?
S2 C7 1.718(6) . ?
S3 C13 1.702(6) . ?
P1 C20 1.821(13) . ?
P1 C21 1.826(12) . ?
P1 C22 1.828(13) . ?
P1' C21' 1.817(14) . ?
P1' C20' 1.819(14) . ?
P1' C22' 1.822(14) . ?
P1" C22" 1.834(15) . ?
P1" C20" 1.837(15) . ?
P1" C21" 1.838(15) . ?
B1 N2 1.558(7) . ?
B1 N8 1.559(8) . ?
B1 N14 1.587(8) . ?
C1 N5 1.348(7) . ?
C1 N2 1.365(7) . ?
N2 C3 1.384(7) . ?
C3 C4 1.328(10) . ?
C4 N5 1.381(9) . ?
N5 C6 1.454(9) . ?
C7 N11 1.347(8) . ?
C7 N8 1.357(8) . ?
N8 C9 1.391(8) . ?
C9 C10 1.333(10) . ?
C10 N11 1.366(9) . ?
N11 C12 1.455(9) . ?
C13 N14 1.352(7) . ?
C13 N17 1.356(8) . ?
N14 C15 1.390(7) . ?
C15 C16 1.327(9) . ?
C16 N17 1.374(8) . ?
N17 C18 1.459(9) . ?
C19 O19 1.172(8) . ?

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_3
_geom_angle_publ_flag
C19 Ru1 B1 87.7(2) . . ?
C19 Ru1 S2 86.9(2) . . ?
B1 Ru1 S2 83.35(17) . . ?
C19 Ru1 P1' 94.2(4) . . ?
B1 Ru1 P1' 177.5(5) . . ?
S2 Ru1 P1' 98.4(5) . . ?
C19 Ru1 S1 89.3(2) . . ?
B1 Ru1 S1 82.90(17) . . ?
S2 Ru1 S1 165.88(6) . . ?
P1' Ru1 S1 95.5(5) . . ?
C19 Ru1 P1" 96.4(7) . . ?
B1 Ru1 P1" 172.5(6) . . ?
S2 Ru1 P1" 90.6(6) . . ?
S1 Ru1 P1" 103.4(6) . . ?
C19 Ru1 P1 94.5(4) . . ?
B1 Ru1 P1 177.6(4) . . ?
S2 Ru1 P1 95.7(3) . . ?
S1 Ru1 P1 98.2(3) . . ?
C19 Ru1 S3 172.63(18) . . ?
B1 Ru1 S3 85.45(17) . . ?
S2 Ru1 S3 89.68(6) . . ?
P1' Ru1 S3 92.8(4) . . ?
S1 Ru1 S3 92.38(6) . . ?
P1" Ru1 S3 90.2(6) . . ?
P1 Ru1 S3 92.3(3) . . ?
C1 S1 Ru1 98.40(19) . . ?
C7 S2 Ru1 98.1(2) . . ?
C13 S3 Ru1 96.79(18) . . ?
C20 P1 C21 101.1(7) . . ?
C20 P1 C22 100.9(7) . . ?
C21 P1 C22 101.0(7) . . ?
C20 P1 Ru1 120.5(8) . . ?
C21 P1 Ru1 112.6(8) . . ?
C22 P1 Ru1 117.7(9) . . ?
C21' P1' C20' 102.2(9) . . ?
C21' P1' C22' 101.0(9) . . ?
C20' P1' C22' 101.8(9) . . ?
C21' P1' Ru1 113.7(11) . . ?
C20' P1' Ru1 116.7(13) . . ?
C22' P1' Ru1 118.9(12) . . ?
C22" P1" C20" 99.8(10) . . ?
C22" P1" C21" 100.6(10) . . ?
C20" P1" C21" 99.8(10) . . ?
C22" P1" Ru1 119.0(16) . . ?
C20" P1" Ru1 117.2(16) . . ?
C21" P1" Ru1 117.0(17) . . ?
N2 B1 N8 114.0(4) . . ?
N2 B1 N14 104.6(4) . . ?
N8 B1 N14 105.3(4) . . ?
N2 B1 Ru1 111.2(4) . . ?
N8 B1 Ru1 110.9(4) . . ?
N14 B1 Ru1 110.4(3) . . ?
N5 C1 N2 108.3(5) . . ?
N5 C1 S1 127.9(5) . . ?
N2 C1 S1 123.7(4) . . ?
C1 N2 C3 106.8(5) . . ?
C1 N2 B1 116.1(4) . . ?
C3 N2 B1 134.2(5) . . ?
C4 C3 N2 109.0(6) . . ?
C3 C4 N5 107.8(5) . . ?
C1 N5 C4 108.1(5) . . ?
C1 N5 C6 124.3(6) . . ?
C4 N5 C6 127.5(6) . . ?
N11 C7 N8 109.2(5) . . ?
N11 C7 S2 126.9(5) . . ?
N8 C7 S2 123.9(4) . . ?
C7 N8 C9 106.2(5) . . ?
C7 N8 B1 116.5(5) . . ?
C9 N8 B1 134.8(5) . . ?
C10 C9 N8 108.5(6) . . ?
C9 C10 N11 108.3(6) . . ?
C7 N11 C10 107.9(5) . . ?
C7 N11 C12 124.1(6) . . ?
C10 N11 C12 127.9(6) . . ?
N14 C13 N17 107.1(5) . . ?
N14 C13 S3 124.6(4) . . ?
N17 C13 S3 128.3(4) . . ?
C13 N14 C15 107.4(5) . . ?
C13 N14 B1 122.7(4) . . ?
C15 N14 B1 129.9(5) . . ?
C16 C15 N14 109.2(5) . . ?
C15 C16 N17 106.7(5) . . ?
C13 N17 C16 109.6(5) . . ?
C13 N17 C18 124.6(6) . . ?
C16 N17 C18 125.7(6) . . ?
O19 C19 Ru1 177.7(6) . . ?

_refine_diff_density_max         0.424
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.076
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound_1g
_database_code_depnum_ccdc_archive 'CCDC 1874176'
_audit_update_record             
;
2018-10-19 deposited with the CCDC.
2018-11-26 downloaded from the CCDC.
;
_audit_creation_date             2018-02-18
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'xcalibur in C:\Users\Kathy\Docu At 13: 6 on '
_chemical_name_systematic        ?
_chemical_melting_point          ?

# Hand-made tables can be put in the cif. The number of columns 
# is set in the loop header. 
# The contants of each column can either be a piece of text 
# without any spaces (eg a number) or other text enclosed in " " 
# Remove the leading # in the following example 

#geom_extra_table_head_A 
#; 
#Table 2. 
#Molecular parameters deviating most from MOGUL averages 
#; 
# 
#loop_ 
#_geom_extra_tableA_col_1 
#_geom_extra_tableA_col_2 
#_geom_extra_tableA_col_3 
#_geom_extra_tableA_col_4 
# 
#Parameter "Observed Value" "MOGUL Value" "MOGUL e.s.d" 
#N5-C6-C4 129 124 "7 (\%)" 
#C3-O10-C2 105 109 "2 (\%)" 
#C6-O7 1.25 1.22 ".02 (\%A)" 
# 



_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   11.5008(5)
_cell_length_b                   12.1448(5)
_cell_length_c                   14.2700(4)
_cell_angle_alpha                82.893(3)
_cell_angle_beta                 81.948(3)
_cell_angle_gamma                75.012(4)
_cell_volume                     1898.38(5)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

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 0.0181 0.0091 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 0.0492 0.0322 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 0.0311 0.0180 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'
S 0.3331 0.5567 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'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0090 0.0039 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'
Cl 0.3639 0.7018 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'
Ru 0.0552 3.2960 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'


_cell_formula_units_Z            2

# Given Formula = C16 H25 B0.50 Cl1 N3 O0.50 P0.50 Ru0.50 S1.50 
# Dc =      0.74 Fooo =    876.00 Mu =     34.27 M =    422.37
# Found Formula = C32 H50 B1 Cl2 N6 O1 P1 Ru1 S3 
# Dc =      1.48 FOOO =    876.00 Mu =     68.55 M =    844.75

_chemical_formula_sum            'C32 H50 B Cl2 N6 O P Ru S3'
_chemical_formula_moiety         'C31 H48 B N6 O P Ru S3, C H2 Cl2'
_chemical_compound_source        ?
_chemical_formula_weight         844.75


_cell_measurement_reflns_used    11922
_cell_measurement_theta_min      5
_cell_measurement_theta_max      74
_cell_measurement_temperature    150

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.042
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_max          0.284

_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             876
_exptl_absorpt_coefficient_mu    6.855

# Sheldrick geometric approximatio 0.66 0.75 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_T_max  0.75
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            31093
_reflns_number_total             7649
_diffrn_reflns_av_R_equivalents  0.047
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 7649 
# Theoretical number of reflections is about 15454 


_diffrn_reflns_theta_min         3.784
_diffrn_reflns_theta_max         74.160
_diffrn_measured_fraction_theta_max 0.990

_diffrn_reflns_theta_full        72.677
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_reflns_limit_h_min              -14
_reflns_limit_h_max              14
_reflns_limit_k_min              -14
_reflns_limit_k_max              15
_reflns_limit_l_min              0
_reflns_limit_l_max              17

_oxford_diffrn_Wilson_B_factor   1.77
_oxford_diffrn_Wilson_scale      0.03

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.39
_refine_diff_density_max         1.04


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         7649
_refine_ls_number_restraints     0
_refine_ls_number_parameters     442
_oxford_refine_ls_R_factor_ref   0.0455
_diffrn_reflns_av_sigmaI/netI    0.0731
_refine_ls_wR_factor_ref         0.1060
_refine_ls_goodness_of_fit_ref   0.9866
_refine_ls_shift/su_max          0.0015837
_refine_ls_shift/su_mean         0.0000678


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        7649
_refine_ls_R_factor_all          0.0455
_refine_ls_wR_factor_all         0.1060

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6878
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_gt          0.1021

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.06P)² + 3.45P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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
B1 B 0.8617(3) 0.4793(3) 0.8025(3) 0.0230 1.0000 Uani . . . . . .
Ru1 Ru 0.83949(2) 0.308983(18) 0.794113(16) 0.0189 1.0000 Uani . . . . . .
S1 S 1.05815(7) 0.26738(6) 0.76615(5) 0.0229 1.0000 Uani . . . . . .
S2 S 0.82750(7) 0.36836(7) 0.62149(6) 0.0255 1.0000 Uani . . . . . .
S3 S 0.62774(7) 0.39948(7) 0.82931(6) 0.0260 1.0000 Uani . . . . . .
P1 P 0.81944(7) 0.11492(6) 0.77178(5) 0.0199 1.0000 Uani . . . . . .
N1 N 0.9846(3) 0.4723(2) 0.8413(2) 0.0259 1.0000 Uani . . . . . .
N2 N 1.1811(3) 0.4005(3) 0.8374(2) 0.0307 1.0000 Uani . . . . . .
N3 N 0.8700(3) 0.5442(2) 0.7007(2) 0.0272 1.0000 Uani . . . . . .
N4 N 0.8607(3) 0.5792(3) 0.5472(2) 0.0334 1.0000 Uani . . . . . .
N5 N 0.7505(3) 0.5522(2) 0.8619(2) 0.0277 1.0000 Uani . . . . . .
N6 N 0.5539(3) 0.6106(3) 0.8989(2) 0.0324 1.0000 Uani . . . . . .
C1 C 0.8537(3) 0.2881(3) 0.9218(2) 0.0243 1.0000 Uani . . . . . .
C2 C 1.0768(3) 0.3825(3) 0.8170(2) 0.0251 1.0000 Uani . . . . . .
C3 C 1.0339(3) 0.5484(3) 0.8788(3) 0.0333 1.0000 Uani . . . . . .
C4 C 1.1535(4) 0.5046(4) 0.8768(3) 0.0385 1.0000 Uani . . . . . .
C5 C 1.3012(3) 0.3239(4) 0.8214(3) 0.0406 1.0000 Uani . . . . . .
C6 C 0.8527(3) 0.5014(3) 0.6229(2) 0.0261 1.0000 Uani . . . . . .
C7 C 0.8911(4) 0.6519(3) 0.6722(3) 0.0396 1.0000 Uani . . . . . .
C8 C 0.8839(4) 0.6737(3) 0.5787(3) 0.0426 1.0000 Uani . . . . . .
C9 C 0.8404(4) 0.5664(4) 0.4511(3) 0.0401 1.0000 Uani . . . . . .
C10 C 0.6436(3) 0.5243(3) 0.8645(2) 0.0259 1.0000 Uani . . . . . .
C11 C 0.7259(4) 0.6596(3) 0.8948(3) 0.0383 1.0000 Uani . . . . . .
C12 C 0.6056(4) 0.6958(3) 0.9177(3) 0.0420 1.0000 Uani . . . . . .
C13 C 0.4250(3) 0.6165(4) 0.9060(3) 0.0374 1.0000 Uani . . . . . .
C21 C 0.7109(3) 0.1026(3) 0.6893(3) 0.0292 1.0000 Uani . . . . . .
C22 C 0.6025(3) 0.2068(3) 0.6862(3) 0.0331 1.0000 Uani . . . . . .
C23 C 0.5234(4) 0.2045(4) 0.6100(3) 0.0402 1.0000 Uani . . . . . .
C24 C 0.4804(4) 0.0944(4) 0.6217(3) 0.0473 1.0000 Uani . . . . . .
C25 C 0.5855(5) -0.0086(5) 0.6256(4) 0.0589 1.0000 Uani . . . . . .
C26 C 0.6661(4) -0.0075(3) 0.7015(3) 0.0422 1.0000 Uani . . . . . .
C27 C 0.7792(3) 0.0282(3) 0.8831(2) 0.0301 1.0000 Uani . . . . . .
C28 C 0.6609(4) 0.0890(3) 0.9385(3) 0.0376 1.0000 Uani . . . . . .
C29 C 0.6296(4) 0.0169(4) 1.0310(3) 0.0501 1.0000 Uani . . . . . .
C30 C 0.7302(5) -0.0121(4) 1.0916(3) 0.0521 1.0000 Uani . . . . . .
C31 C 0.8452(4) -0.0762(4) 1.0371(3) 0.0461 1.0000 Uani . . . . . .
C32 C 0.8794(4) -0.0049(3) 0.9457(3) 0.0383 1.0000 Uani . . . . . .
C33 C 0.9672(3) 0.0220(3) 0.7254(2) 0.0263 1.0000 Uani . . . . . .
C34 C 0.9816(4) -0.1059(3) 0.7261(3) 0.0386 1.0000 Uani . . . . . .
C35 C 1.1179(4) -0.1662(4) 0.7060(3) 0.0466 1.0000 Uani . . . . . .
C36 C 1.1723(4) -0.1194(4) 0.6110(4) 0.0517 1.0000 Uani . . . . . .
C37 C 1.1495(4) 0.0088(4) 0.6024(4) 0.0510 1.0000 Uani . . . . . .
C38 C 1.0151(3) 0.0676(3) 0.6263(3) 0.0334 1.0000 Uani . . . . . .
C101 C 0.5252(4) 0.5642(4) 0.6144(4) 0.0480 1.0000 Uani . . . . . .
O1 O 0.8628(2) 0.2816(2) 1.00148(18) 0.0338 1.0000 Uani . . . . . .
Cl101 Cl 0.5615(10) 0.6809(11) 0.6468(7) 0.0442 0.5000 Uani . . . . . .
Cl102 Cl 0.5503(13) 0.6940(13) 0.6495(10) 0.0742 0.5000 Uani . . . . . .
Cl103 Cl 0.3739(12) 0.5622(13) 0.6421(8) 0.0580 0.5000 Uani . . . . . .
Cl104 Cl 0.3692(15) 0.5756(15) 0.6263(10) 0.0904 0.5000 Uani . . . . . .
H31 H 0.9897 0.6193 0.9018 0.0393 1.0000 Uiso R . . . . .
H41 H 1.2093 0.5383 0.8990 0.0457 1.0000 Uiso R . . . . .
H51 H 1.3595 0.3562 0.8415 0.0490 1.0000 Uiso R . . . . .
H52 H 1.3203 0.3133 0.7557 0.0490 1.0000 Uiso R . . . . .
H53 H 1.3020 0.2521 0.8568 0.0490 1.0000 Uiso R . . . . .
H71 H 0.9066 0.7017 0.7127 0.0476 1.0000 Uiso R . . . . .
H81 H 0.8938 0.7414 0.5408 0.0501 1.0000 Uiso R . . . . .
H92 H 0.8969 0.5002 0.4290 0.0470 1.0000 Uiso R . . . . .
H91 H 0.8511 0.6320 0.4105 0.0470 1.0000 Uiso R . . . . .
H93 H 0.7604 0.5584 0.4511 0.0470 1.0000 Uiso R . . . . .
H111 H 0.7844 0.7007 0.8997 0.0443 1.0000 Uiso R . . . . .
H121 H 0.5639 0.7663 0.9425 0.0498 1.0000 Uiso R . . . . .
H131 H 0.4027 0.6159 0.8445 0.0452 1.0000 Uiso R . . . . .
H133 H 0.4078 0.5526 0.9457 0.0452 1.0000 Uiso R . . . . .
H132 H 0.3803 0.6852 0.9324 0.0452 1.0000 Uiso R . . . . .
H211 H 0.7540 0.1038 0.6275 0.0344 1.0000 Uiso R . . . . .
H222 H 0.5548 0.2079 0.7462 0.0391 1.0000 Uiso R . . . . .
H221 H 0.6320 0.2740 0.6738 0.0391 1.0000 Uiso R . . . . .
H231 H 0.5689 0.2100 0.5494 0.0483 1.0000 Uiso R . . . . .
H232 H 0.4548 0.2678 0.6138 0.0483 1.0000 Uiso R . . . . .
H241 H 0.4282 0.0926 0.6794 0.0556 1.0000 Uiso R . . . . .
H242 H 0.4374 0.0929 0.5699 0.0556 1.0000 Uiso R . . . . .
H252 H 0.6335 -0.0107 0.5656 0.0698 1.0000 Uiso R . . . . .
H251 H 0.5555 -0.0754 0.6385 0.0698 1.0000 Uiso R . . . . .
H261 H 0.7342 -0.0715 0.6987 0.0505 1.0000 Uiso R . . . . .
H262 H 0.6199 -0.0115 0.7619 0.0505 1.0000 Uiso R . . . . .
H271 H 0.7674 -0.0406 0.8653 0.0358 1.0000 Uiso R . . . . .
H281 H 0.5971 0.1021 0.8996 0.0463 1.0000 Uiso R . . . . .
H282 H 0.6692 0.1602 0.9540 0.0463 1.0000 Uiso R . . . . .
H292 H 0.5585 0.0590 1.0652 0.0590 1.0000 Uiso R . . . . .
H291 H 0.6156 -0.0520 1.0153 0.0590 1.0000 Uiso R . . . . .
H301 H 0.7103 -0.0585 1.1472 0.0608 1.0000 Uiso R . . . . .
H302 H 0.7430 0.0564 1.1093 0.0608 1.0000 Uiso R . . . . .
H311 H 0.8321 -0.1451 1.0204 0.0549 1.0000 Uiso R . . . . .
H312 H 0.9096 -0.0940 1.0758 0.0549 1.0000 Uiso R . . . . .
H322 H 0.8948 0.0629 0.9624 0.0454 1.0000 Uiso R . . . . .
H321 H 0.9503 -0.0480 0.9120 0.0454 1.0000 Uiso R . . . . .
H331 H 1.0232 0.0288 0.7662 0.0317 1.0000 Uiso R . . . . .
H342 H 0.9495 -0.1350 0.7863 0.0458 1.0000 Uiso R . . . . .
H341 H 0.9392 -0.1196 0.6780 0.0458 1.0000 Uiso R . . . . .
H351 H 1.1268 -0.2461 0.7055 0.0549 1.0000 Uiso R . . . . .
H352 H 1.1596 -0.1530 0.7549 0.0549 1.0000 Uiso R . . . . .
H361 H 1.1365 -0.1401 0.5618 0.0625 1.0000 Uiso R . . . . .
H362 H 1.2572 -0.1519 0.6034 0.0625 1.0000 Uiso R . . . . .
H372 H 1.1943 0.0289 0.6459 0.0614 1.0000 Uiso R . . . . .
H371 H 1.1762 0.0350 0.5395 0.0614 1.0000 Uiso R . . . . .
H381 H 0.9703 0.0522 0.5805 0.0397 1.0000 Uiso R . . . . .
H382 H 1.0055 0.1479 0.6246 0.0397 1.0000 Uiso R . . . . .
H1011 H 0.5583 0.5045 0.6587 0.0500 1.0000 Uiso R . . . . .
H1012 H 0.5519 0.5645 0.5489 0.0500 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          4.28(5)
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
B1 . Ru1 . 2.168(3) yes
B1 . N1 . 1.568(4) yes
B1 . N3 . 1.568(4) yes
B1 . N5 . 1.560(5) yes
Ru1 . S1 . 2.4188(8) yes
Ru1 . S2 . 2.4922(8) yes
Ru1 . S3 . 2.4084(8) yes
Ru1 . P1 . 2.4894(7) yes
Ru1 . C1 . 1.833(4) yes
S1 . C2 . 1.724(3) yes
S2 . C6 . 1.716(3) yes
S3 . C10 . 1.715(3) yes
P1 . C21 . 1.876(3) yes
P1 . C27 . 1.865(3) yes
P1 . C33 . 1.865(3) yes
N1 . C2 . 1.351(4) yes
N1 . C3 . 1.394(4) yes
N2 . C2 . 1.351(4) yes
N2 . C4 . 1.391(5) yes
N2 . C5 . 1.457(5) yes
N3 . C6 . 1.343(5) yes
N3 . C7 . 1.393(4) yes
N4 . C6 . 1.353(4) yes
N4 . C8 . 1.382(5) yes
N4 . C9 . 1.456(5) yes
N5 . C10 . 1.352(4) yes
N5 . C11 . 1.387(4) yes
N6 . C10 . 1.352(4) yes
N6 . C12 . 1.389(5) yes
N6 . C13 . 1.455(4) yes
C1 . O1 . 1.147(4) yes
C3 . C4 . 1.338(5) yes
C3 . H31 . 0.950 no
C4 . H41 . 0.950 no
C5 . H51 . 0.950 no
C5 . H52 . 0.950 no
C5 . H53 . 0.950 no
C7 . C8 . 1.338(6) yes
C7 . H71 . 0.950 no
C8 . H81 . 0.950 no
C9 . H92 . 0.950 no
C9 . H91 . 0.950 no
C9 . H93 . 0.950 no
C11 . C12 . 1.345(5) yes
C11 . H111 . 0.950 no
C12 . H121 . 0.950 no
C13 . H131 . 0.950 no
C13 . H133 . 0.950 no
C13 . H132 . 0.950 no
C21 . C22 . 1.531(5) yes
C21 . C26 . 1.534(5) yes
C21 . H211 . 0.950 no
C22 . C23 . 1.520(5) yes
C22 . H222 . 0.950 no
C22 . H221 . 0.950 no
C23 . C24 . 1.524(6) yes
C23 . H231 . 0.950 no
C23 . H232 . 0.950 no
C24 . C25 . 1.500(7) yes
C24 . H241 . 0.950 no
C24 . H242 . 0.950 no
C25 . C26 . 1.525(6) yes
C25 . H252 . 0.950 no
C25 . H251 . 0.950 no
C26 . H261 . 0.950 no
C26 . H262 . 0.950 no
C27 . C28 . 1.531(5) yes
C27 . C32 . 1.499(5) yes
C27 . H271 . 0.950 no
C28 . C29 . 1.545(5) yes
C28 . H281 . 0.950 no
C28 . H282 . 0.950 no
C29 . C30 . 1.485(7) yes
C29 . H292 . 0.950 no
C29 . H291 . 0.950 no
C30 . C31 . 1.513(6) yes
C30 . H301 . 0.950 no
C30 . H302 . 0.950 no
C31 . C32 . 1.536(5) yes
C31 . H311 . 0.950 no
C31 . H312 . 0.950 no
C32 . H322 . 0.950 no
C32 . H321 . 0.950 no
C33 . C34 . 1.518(5) yes
C33 . C38 . 1.534(4) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.551(6) yes
C34 . H342 . 0.950 no
C34 . H341 . 0.950 no
C35 . C36 . 1.520(6) yes
C35 . H351 . 0.950 no
C35 . H352 . 0.950 no
C36 . C37 . 1.503(6) yes
C36 . H361 . 0.950 no
C36 . H362 . 0.950 no
C37 . C38 . 1.536(5) yes
C37 . H372 . 0.950 no
C37 . H371 . 0.950 no
C38 . H381 . 0.950 no
C38 . H382 . 0.950 no
C101 . Cl101 . 1.709(13) yes
C101 . Cl102 . 1.813(16) yes
C101 . Cl103 . 1.735(13) yes
C101 . Cl104 . 1.748(16) yes
C101 . H1011 . 0.940 no
C101 . H1012 . 0.941 no
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
Ru1 . B1 . N1 . 110.4(2) yes
Ru1 . B1 . N3 . 110.2(2) yes
N1 . B1 . N3 . 105.6(2) yes
Ru1 . B1 . N5 . 111.2(2) yes
N1 . B1 . N5 . 112.6(3) yes
N3 . B1 . N5 . 106.6(3) yes
B1 . Ru1 . S1 . 81.45(10) yes
B1 . Ru1 . S2 . 85.49(10) yes
S1 . Ru1 . S2 . 89.83(3) yes
B1 . Ru1 . S3 . 83.36(10) yes
S1 . Ru1 . S3 . 164.73(3) yes
S2 . Ru1 . S3 . 90.59(3) yes
B1 . Ru1 . P1 . 175.78(10) yes
S1 . Ru1 . P1 . 96.94(3) yes
S2 . Ru1 . P1 . 90.61(3) yes
S3 . Ru1 . P1 . 98.32(3) yes
B1 . Ru1 . C1 . 85.14(14) yes
S1 . Ru1 . C1 . 87.99(10) yes
S2 . Ru1 . C1 . 170.59(9) yes
S3 . Ru1 . C1 . 89.12(10) yes
P1 . Ru1 . C1 . 98.74(9) yes
Ru1 . S1 . C2 . 97.62(11) yes
Ru1 . S2 . C6 . 96.48(12) yes
Ru1 . S3 . C10 . 98.01(12) yes
Ru1 . P1 . C21 . 118.52(11) yes
Ru1 . P1 . C27 . 115.18(12) yes
C21 . P1 . C27 . 104.10(16) yes
Ru1 . P1 . C33 . 111.38(11) yes
C21 . P1 . C33 . 104.31(16) yes
C27 . P1 . C33 . 101.46(15) yes
B1 . N1 . C2 . 115.7(3) yes
B1 . N1 . C3 . 135.3(3) yes
C2 . N1 . C3 . 107.3(3) yes
C2 . N2 . C4 . 107.9(3) yes
C2 . N2 . C5 . 125.9(3) yes
C4 . N2 . C5 . 126.2(3) yes
B1 . N3 . C6 . 122.8(3) yes
B1 . N3 . C7 . 129.8(3) yes
C6 . N3 . C7 . 107.4(3) yes
C6 . N4 . C8 . 108.1(3) yes
C6 . N4 . C9 . 125.0(3) yes
C8 . N4 . C9 . 126.8(3) yes
B1 . N5 . C10 . 116.8(3) yes
B1 . N5 . C11 . 133.5(3) yes
C10 . N5 . C11 . 107.5(3) yes
C10 . N6 . C12 . 108.2(3) yes
C10 . N6 . C13 . 125.2(3) yes
C12 . N6 . C13 . 126.3(3) yes
Ru1 . C1 . O1 . 176.0(3) yes
S1 . C2 . N1 . 123.5(2) yes
S1 . C2 . N2 . 127.6(3) yes
N1 . C2 . N2 . 108.8(3) yes
N1 . C3 . C4 . 108.3(3) yes
N1 . C3 . H31 . 125.6 no
C4 . C3 . H31 . 126.1 no
N2 . C4 . C3 . 107.7(3) yes
N2 . C4 . H41 . 126.2 no
C3 . C4 . H41 . 126.1 no
N2 . C5 . H51 . 109.6 no
N2 . C5 . H52 . 109.4 no
H51 . C5 . H52 . 109.5 no
N2 . C5 . H53 . 109.4 no
H51 . C5 . H53 . 109.5 no
H52 . C5 . H53 . 109.5 no
S2 . C6 . N4 . 126.6(3) yes
S2 . C6 . N3 . 124.7(2) yes
N4 . C6 . N3 . 108.7(3) yes
N3 . C7 . C8 . 108.4(4) yes
N3 . C7 . H71 . 125.6 no
C8 . C7 . H71 . 126.0 no
N4 . C8 . C7 . 107.4(3) yes
N4 . C8 . H81 . 126.3 no
C7 . C8 . H81 . 126.2 no
N4 . C9 . H92 . 109.3 no
N4 . C9 . H91 . 109.4 no
H92 . C9 . H91 . 109.5 no
N4 . C9 . H93 . 109.7 no
H92 . C9 . H93 . 109.5 no
H91 . C9 . H93 . 109.5 no
S3 . C10 . N6 . 126.8(3) yes
S3 . C10 . N5 . 124.6(3) yes
N6 . C10 . N5 . 108.6(3) yes
N5 . C11 . C12 . 108.6(3) yes
N5 . C11 . H111 . 125.5 no
C12 . C11 . H111 . 125.9 no
N6 . C12 . C11 . 107.2(3) yes
N6 . C12 . H121 . 126.4 no
C11 . C12 . H121 . 126.4 no
N6 . C13 . H131 . 109.4 no
N6 . C13 . H133 . 109.6 no
H131 . C13 . H133 . 109.5 no
N6 . C13 . H132 . 109.4 no
H131 . C13 . H132 . 109.5 no
H133 . C13 . H132 . 109.5 no
P1 . C21 . C22 . 112.3(2) yes
P1 . C21 . C26 . 117.6(3) yes
C22 . C21 . C26 . 109.6(3) yes
P1 . C21 . H211 . 105.6 no
C22 . C21 . H211 . 105.5 no
C26 . C21 . H211 . 105.1 no
C21 . C22 . C23 . 112.3(3) yes
C21 . C22 . H222 . 108.7 no
C23 . C22 . H222 . 108.7 no
C21 . C22 . H221 . 108.6 no
C23 . C22 . H221 . 109.0 no
H222 . C22 . H221 . 109.5 no
C22 . C23 . C24 . 111.7(3) yes
C22 . C23 . H231 . 108.9 no
C24 . C23 . H231 . 108.8 no
C22 . C23 . H232 . 109.0 no
C24 . C23 . H232 . 109.0 no
H231 . C23 . H232 . 109.5 no
C23 . C24 . C25 . 110.9(4) yes
C23 . C24 . H241 . 108.8 no
C25 . C24 . H241 . 108.8 no
C23 . C24 . H242 . 109.3 no
C25 . C24 . H242 . 109.5 no
H241 . C24 . H242 . 109.5 no
C24 . C25 . C26 . 112.9(4) yes
C24 . C25 . H252 . 108.7 no
C26 . C25 . H252 . 108.2 no
C24 . C25 . H251 . 108.8 no
C26 . C25 . H251 . 108.7 no
H252 . C25 . H251 . 109.5 no
C21 . C26 . C25 . 111.7(4) yes
C21 . C26 . H261 . 109.0 no
C25 . C26 . H261 . 110.0 no
C21 . C26 . H262 . 108.4 no
C25 . C26 . H262 . 108.3 no
H261 . C26 . H262 . 109.5 no
P1 . C27 . C28 . 112.2(2) yes
P1 . C27 . C32 . 112.0(2) yes
C28 . C27 . C32 . 110.3(3) yes
P1 . C27 . H271 . 107.4 no
C28 . C27 . H271 . 107.5 no
C32 . C27 . H271 . 107.2 no
C27 . C28 . C29 . 111.6(3) yes
C27 . C28 . H281 . 108.9 no
C29 . C28 . H281 . 109.0 no
C27 . C28 . H282 . 108.9 no
C29 . C28 . H282 . 109.0 no
H281 . C28 . H282 . 109.5 no
C28 . C29 . C30 . 111.1(4) yes
C28 . C29 . H292 . 109.2 no
C30 . C29 . H292 . 109.1 no
C28 . C29 . H291 . 109.0 no
C30 . C29 . H291 . 108.9 no
H292 . C29 . H291 . 109.5 no
C29 . C30 . C31 . 109.8(4) yes
C29 . C30 . H301 . 109.8 no
C31 . C30 . H301 . 109.5 no
C29 . C30 . H302 . 109.3 no
C31 . C30 . H302 . 109.0 no
H301 . C30 . H302 . 109.5 no
C30 . C31 . C32 . 111.1(4) yes
C30 . C31 . H311 . 108.5 no
C32 . C31 . H311 . 108.7 no
C30 . C31 . H312 . 109.7 no
C32 . C31 . H312 . 109.3 no
H311 . C31 . H312 . 109.5 no
C31 . C32 . C27 . 111.5(3) yes
C31 . C32 . H322 . 108.7 no
C27 . C32 . H322 . 108.6 no
C31 . C32 . H321 . 109.2 no
C27 . C32 . H321 . 109.3 no
H322 . C32 . H321 . 109.5 no
P1 . C33 . C34 . 119.9(2) yes
P1 . C33 . C38 . 112.4(2) yes
C34 . C33 . C38 . 108.6(3) yes
P1 . C33 . H331 . 104.9 no
C34 . C33 . H331 . 104.8 no
C38 . C33 . H331 . 104.9 no
C33 . C34 . C35 . 109.4(3) yes
C33 . C34 . H342 . 109.6 no
C35 . C34 . H342 . 109.9 no
C33 . C34 . H341 . 109.2 no
C35 . C34 . H341 . 109.2 no
H342 . C34 . H341 . 109.5 no
C34 . C35 . C36 . 111.0(4) yes
C34 . C35 . H351 . 109.4 no
C36 . C35 . H351 . 109.3 no
C34 . C35 . H352 . 108.8 no
C36 . C35 . H352 . 108.8 no
H351 . C35 . H352 . 109.5 no
C35 . C36 . C37 . 112.4(4) yes
C35 . C36 . H361 . 108.5 no
C37 . C36 . H361 . 108.2 no
C35 . C36 . H362 . 109.2 no
C37 . C36 . H362 . 109.0 no
H361 . C36 . H362 . 109.5 no
C36 . C37 . C38 . 112.2(4) yes
C36 . C37 . H372 . 108.1 no
C38 . C37 . H372 . 108.2 no
C36 . C37 . H371 . 109.4 no
C38 . C37 . H371 . 109.3 no
H372 . C37 . H371 . 109.5 no
C37 . C38 . C33 . 110.5(3) yes
C37 . C38 . H381 . 108.8 no
C33 . C38 . H381 . 109.1 no
C37 . C38 . H382 . 109.5 no
C33 . C38 . H382 . 109.5 no
H381 . C38 . H382 . 109.5 no
Cl101 . C101 . Cl102 . 4.8(9) yes
Cl101 . C101 . Cl103 . 114.8(7) yes
Cl102 . C101 . Cl103 . 110.2(7) yes
Cl101 . C101 . Cl104 . 113.4(8) yes
Cl102 . C101 . Cl104 . 108.6(8) yes
Cl103 . C101 . Cl104 . 8.7(9) yes
Cl101 . C101 . H1011 . 103.8 no
Cl102 . C101 . H1011 . 106.5 no
Cl103 . C101 . H1011 . 98.5 no
Cl104 . C101 . H1011 . 107.0 no
Cl101 . C101 . H1012 . 103.9 no
Cl102 . C101 . H1012 . 105.2 no
Cl103 . C101 . H1012 . 113.8 no
Cl104 . C101 . H1012 . 106.8 no
H1011 . C101 . H1012 . 122.2 no


_chemical_properties_physical    Heat-sensitive,Light-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound_1k
_database_code_depnum_ccdc_archive 'CCDC 1874179'
_audit_update_record             
;
2018-10-19 deposited with the CCDC.
2018-11-26 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_Compound_1k         
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Diffraction data were collected in 2001 at room temperatur
on a diffractometer using a sealed tube X-ray source and single point
counter detectors. As such the data beyond 2 theta = 120 degrees with copper
radiation was typically too weak and diffuse to be observable in a
sensible time frame, and so the standard data collections did not
go beyond these angles.
;
_vrf_PLAT029_Compound_1k         
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.923 Why?  
RESPONSE: Diffraction data were collected in 2001 at room temperatur
on a diffractometer using a sealed tube X-ray source and single point
counter detectors. As such the data beyond 2 theta = 120 degrees with copper
radiation was typically too weak and diffuse to be observable in a
sensible time frame, and so the standard data collections did not
go beyond these angles.
;
# end Validation Reply Form_audit_creation_method            'SHELXL-2017/1'
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H30 B N6 O4 P Ru S3, 2(C H2 Cl2)'
_chemical_formula_sum            'C33 H34 B Cl4 N6 O4 P Ru S3'
_chemical_formula_weight         959.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8771(4)
_cell_length_b                   12.3847(4)
_cell_length_c                   16.6567(5)
_cell_angle_alpha                93.569(2)
_cell_angle_beta                 108.863(3)
_cell_angle_gamma                114.826(2)
_cell_volume                     2047.58(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    23
_cell_measurement_theta_min      11.19
_cell_measurement_theta_max      25.00

_exptl_crystal_description       'platy needles'
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_F_000             972
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    7.671
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.4350
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_process_details   
;
Lamina [0 1 0]
XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION    Ver. 5.03/486
COPYRIGHT(c) 1990-4 Siemens Analytical X-ray Insts.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5935
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.881
_diffrn_reflns_theta_max         59.996
_diffrn_reflns_theta_full        59.996
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measured_fraction_theta_full 0.923
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_Laue_measured_fraction_full 0.923
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_point_group_measured_fraction_full 0.923
_reflns_number_total             5612
_reflns_number_gt                4828
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Siemens XSCANS'
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0963P)²+0.8077P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.00123(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5612
_refine_ls_number_parameters     504
_refine_ls_number_restraints     187
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_ref         0.1345
_refine_ls_wR_factor_gt          0.1268
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.59602(4) 0.38921(3) 0.27044(2) 0.03478(17) Uani 1 1 d D . . . .
S1 S 0.78613(13) 0.56480(11) 0.37888(9) 0.0461(3) Uani 1 1 d . . . . .
S2 S 0.37307(13) 0.23752(12) 0.17569(9) 0.0494(3) Uani 1 1 d . . . . .
S3 S 0.61192(16) 0.50607(14) 0.15559(9) 0.0533(4) Uani 1 1 d . . . . .
P1 P 0.7077(5) 0.2996(5) 0.2247(3) 0.0384(10) Uani 0.795(7) 1 d D U P A 1
P1' P 0.6869(17) 0.2757(16) 0.2212(12) 0.039(4) Uani 0.205(7) 1 d D U P A 2
B1 B 0.4887(6) 0.4828(5) 0.2995(4) 0.0394(11) Uani 1 1 d . . . . .
C1 C 0.6989(5) 0.6093(5) 0.4261(3) 0.0411(11) Uani 1 1 d . . . . .
N2 N 0.5653(5) 0.5600(4) 0.3960(3) 0.0434(9) Uani 1 1 d . . . . .
C3 C 0.5334(6) 0.6225(5) 0.4510(3) 0.0495(13) Uani 1 1 d . . . . .
H3A H 0.447219 0.607708 0.444989 0.059 Uiso 1 1 calc R U . . .
C4 C 0.6486(7) 0.7073(6) 0.5136(4) 0.0578(15) Uani 1 1 d . . . . .
H4A H 0.657019 0.761613 0.558998 0.069 Uiso 1 1 calc R U . . .
N5 N 0.7527(5) 0.6987(4) 0.4981(3) 0.0528(11) Uani 1 1 d . . . . .
C6 C 0.8938(7) 0.7766(7) 0.5473(5) 0.0735(19) Uani 1 1 d . . . . .
H6A H 0.931930 0.731454 0.581026 0.110 Uiso 1 1 calc R U . . .
H6B H 0.905637 0.845152 0.585658 0.110 Uiso 1 1 calc R U . . .
H6C H 0.937945 0.805386 0.508125 0.110 Uiso 1 1 calc R U . . .
C7 C 0.2843(5) 0.2857(5) 0.2183(3) 0.0427(11) Uani 1 1 d . . . . .
N8 N 0.3380(4) 0.3899(4) 0.2776(3) 0.0427(9) Uani 1 1 d . . . . .
C9 C 0.2335(6) 0.3995(6) 0.2915(4) 0.0541(13) Uani 1 1 d . . . . .
H9A H 0.242225 0.464036 0.328939 0.065 Uiso 1 1 calc R U . . .
C10 C 0.1178(6) 0.3005(6) 0.2423(4) 0.0584(14) Uani 1 1 d . . . . .
H10A H 0.032196 0.283692 0.239016 0.070 Uiso 1 1 calc R U . . .
N11 N 0.1507(5) 0.2284(4) 0.1972(3) 0.0531(11) Uani 1 1 d . . . . .
C12 C 0.0572(7) 0.1111(7) 0.1360(5) 0.0696(18) Uani 1 1 d . . . . .
H12A H 0.069191 0.113430 0.081733 0.104 Uiso 1 1 calc R U . . .
H12B H -0.033266 0.094466 0.126424 0.104 Uiso 1 1 calc R U . . .
H12C H 0.073985 0.048028 0.159471 0.104 Uiso 1 1 calc R U . . .
C13 C 0.5402(6) 0.5898(5) 0.1803(3) 0.0448(11) Uani 1 1 d . . . . .
N14 N 0.4895(5) 0.5786(4) 0.2425(3) 0.0443(9) Uani 1 1 d . . . . .
C15 C 0.4453(7) 0.6657(6) 0.2457(4) 0.0574(14) Uani 1 1 d . . . . .
H15A H 0.406052 0.678110 0.283110 0.069 Uiso 1 1 calc R U . . .
C16 C 0.4694(7) 0.7288(6) 0.1853(4) 0.0634(16) Uani 1 1 d . . . . .
H16A H 0.450945 0.793387 0.173599 0.076 Uiso 1 1 calc R U . . .
N17 N 0.5265(5) 0.6800(5) 0.1440(3) 0.0539(11) Uani 1 1 d . . . . .
C18 C 0.5705(9) 0.7218(8) 0.0740(5) 0.077(2) Uani 1 1 d . . . . .
H18A H 0.532847 0.773537 0.050518 0.116 Uiso 1 1 calc R U . . .
H18B H 0.540674 0.652502 0.028813 0.116 Uiso 1 1 calc R U . . .
H18C H 0.666858 0.766976 0.096836 0.116 Uiso 1 1 calc R U . . .
C19 C 0.5719(5) 0.3136(4) 0.3588(3) 0.0380(10) Uani 1 1 d . . . . .
O19 O 0.5551(5) 0.2705(4) 0.4156(3) 0.0604(10) Uani 1 1 d . . . . .
O20 O 0.8521(5) 0.3751(4) 0.2160(3) 0.0512(13) Uani 0.795(7) 1 d D . P A 1
C21 C 0.9614(4) 0.4753(5) 0.2762(3) 0.0403(15) Uani 0.795(7) 1 d DG U P A 1
C22 C 1.0323(6) 0.5729(6) 0.2455(3) 0.062(2) Uani 0.795(7) 1 d G U P A 1
H22A H 1.001807 0.571126 0.186302 0.075 Uiso 0.795(7) 1 calc R U P A 1
C23 C 1.1489(7) 0.6732(5) 0.3034(5) 0.081(3) Uani 0.795(7) 1 d G U P A 1
H23A H 1.196374 0.738464 0.282871 0.097 Uiso 0.795(7) 1 calc R U P A 1
C24 C 1.1945(6) 0.6759(6) 0.3920(4) 0.078(3) Uani 0.795(7) 1 d G U P A 1
H24A H 1.272526 0.742938 0.430662 0.094 Uiso 0.795(7) 1 calc R U P A 1
C25 C 1.1236(8) 0.5783(7) 0.4226(3) 0.076(3) Uani 0.795(7) 1 d G U P A 1
H25A H 1.154114 0.580074 0.481884 0.092 Uiso 0.795(7) 1 calc R U P A 1
C26 C 1.0070(6) 0.4780(5) 0.3648(3) 0.0525(18) Uani 0.795(7) 1 d G U P A 1
H26A H 0.959546 0.412734 0.385316 0.063 Uiso 0.795(7) 1 calc R U P A 1
O27 O 0.7495(5) 0.2032(4) 0.2730(3) 0.0526(13) Uani 0.795(7) 1 d D . P A 1
C28 C 0.6684(5) 0.1205(5) 0.3075(4) 0.0478(18) Uani 0.795(7) 1 d DG U P A 1
C29 C 0.7296(5) 0.1071(6) 0.3901(4) 0.071(2) Uani 0.795(7) 1 d G U P A 1
H29A H 0.822140 0.152597 0.420004 0.085 Uiso 0.795(7) 1 calc R U P A 1
C30 C 0.6525(7) 0.0257(7) 0.4280(3) 0.089(3) Uani 0.795(7) 1 d G U P A 1
H30A H 0.693415 0.016785 0.483311 0.107 Uiso 0.795(7) 1 calc R U P A 1
C31 C 0.5141(7) -0.0423(6) 0.3834(4) 0.086(3) Uani 0.795(7) 1 d G U P A 1
H31A H 0.462521 -0.096716 0.408731 0.103 Uiso 0.795(7) 1 calc R U P A 1
C32 C 0.4529(5) -0.0289(6) 0.3007(4) 0.078(3) Uani 0.795(7) 1 d G U P A 1
H32A H 0.360349 -0.074406 0.270844 0.094 Uiso 0.795(7) 1 calc R U P A 1
C33 C 0.5300(6) 0.0525(5) 0.2628(3) 0.0578(19) Uani 0.795(7) 1 d G U P A 1
H33A H 0.489072 0.061405 0.207535 0.069 Uiso 0.795(7) 1 calc R U P A 1
O34 O 0.6277(6) 0.2240(6) 0.1238(3) 0.0452(13) Uani 0.795(7) 1 d D U P A 1
C35 C 0.6844(10) 0.1851(8) 0.0738(6) 0.051(3) Uani 0.795(7) 1 d DG U P A 1
C36 C 0.6665(8) 0.0660(7) 0.0670(5) 0.055(2) Uani 0.795(7) 1 d G U P A 1
H36A H 0.628961 0.018153 0.101404 0.065 Uiso 0.795(7) 1 calc R U P A 1
C37 C 0.7046(9) 0.0185(7) 0.0086(6) 0.065(3) Uani 0.795(7) 1 d G U P A 1
H37A H 0.692549 -0.061150 0.004029 0.078 Uiso 0.795(7) 1 calc R U P A 1
C38 C 0.7606(11) 0.0901(10) -0.0428(6) 0.064(3) Uani 0.795(7) 1 d G U P A 1
H38A H 0.786133 0.058281 -0.081881 0.077 Uiso 0.795(7) 1 calc R U P A 1
C39 C 0.7786(11) 0.2091(9) -0.0360(6) 0.066(3) Uani 0.795(7) 1 d G U P A 1
H39A H 0.816131 0.257015 -0.070416 0.080 Uiso 0.795(7) 1 calc R U P A 1
C40 C 0.7405(11) 0.2567(7) 0.0224(7) 0.063(3) Uani 0.795(7) 1 d G U P A 1
H40A H 0.752543 0.336320 0.026959 0.076 Uiso 0.795(7) 1 calc R U P A 1
O20' O 0.8442(14) 0.3096(14) 0.2663(10) 0.042(4) Uiso 0.205(7) 1 d D . P A 2
C21' C 0.9431(19) 0.4319(16) 0.2982(16) 0.042(6) Uiso 0.205(7) 1 d DG U P A 2
C22' C 0.974(3) 0.517(2) 0.2480(11) 0.060(6) Uiso 0.205(7) 1 d G U P A 2
H22B H 0.922101 0.496530 0.188606 0.072 Uiso 0.205(7) 1 calc R U P A 2
C23' C 1.082(3) 0.633(2) 0.2865(17) 0.075(7) Uiso 0.205(7) 1 d G U P A 2
H23B H 1.102806 0.690344 0.252877 0.090 Uiso 0.205(7) 1 calc R U P A 2
C24' C 1.160(3) 0.664(2) 0.3752(18) 0.073(8) Uiso 0.205(7) 1 d G U P A 2
H24B H 1.232102 0.741858 0.400975 0.087 Uiso 0.205(7) 1 calc R U P A 2
C25' C 1.129(3) 0.579(3) 0.4254(12) 0.070(9) Uiso 0.205(7) 1 d G U P A 2
H25B H 1.180694 0.599559 0.484804 0.084 Uiso 0.205(7) 1 calc R U P A 2
C26' C 1.021(3) 0.463(2) 0.3869(15) 0.059(7) Uiso 0.205(7) 1 d G U P A 2
H26B H 0.999989 0.405745 0.420535 0.071 Uiso 0.205(7) 1 calc R U P A 2
O27' O 0.6272(18) 0.1314(15) 0.2212(10) 0.048(5) Uiso 0.205(7) 1 d D . P A 2
C28' C 0.618(3) 0.087(2) 0.2946(12) 0.032(5) Uiso 0.205(7) 1 d DG U P A 2
C29' C 0.7252(18) 0.083(3) 0.3578(17) 0.069(8) Uiso 0.205(7) 1 d G U P A 2
H29B H 0.810332 0.120099 0.355960 0.083 Uiso 0.205(7) 1 calc R U P A 2
C30' C 0.705(2) 0.023(3) 0.4237(15) 0.089(9) Uiso 0.205(7) 1 d G U P A 2
H30B H 0.777093 0.020430 0.466043 0.107 Uiso 0.205(7) 1 calc R U P A 2
C31' C 0.578(3) -0.032(3) 0.4265(18) 0.088(8) Uiso 0.205(7) 1 d G U P A 2
H31B H 0.564843 -0.071961 0.470599 0.106 Uiso 0.205(7) 1 calc R U P A 2
C32' C 0.471(2) -0.028(3) 0.363(2) 0.067(7) Uiso 0.205(7) 1 d G U P A 2
H32B H 0.385830 -0.064685 0.365072 0.080 Uiso 0.205(7) 1 calc R U P A 2
C33' C 0.491(2) 0.032(2) 0.2973(15) 0.054(6) Uiso 0.205(7) 1 d G U P A 2
H33B H 0.419066 0.034983 0.254988 0.065 Uiso 0.205(7) 1 calc R U P A 2
O34' O 0.661(2) 0.2647(19) 0.1192(12) 0.036(6) Uiso 0.205(7) 1 d D U P A 2
C35' C 0.676(4) 0.183(3) 0.068(2) 0.042(8) Uiso 0.205(7) 1 d DG U P A 2
C36' C 0.628(3) 0.057(3) 0.047(2) 0.053(8) Uiso 0.205(7) 1 d G U P A 2
H36B H 0.568787 0.006928 0.069969 0.064 Uiso 0.205(7) 1 calc R U P A 2
C37' C 0.668(4) 0.007(2) -0.008(2) 0.056(8) Uiso 0.205(7) 1 d G U P A 2
H37B H 0.635964 -0.077591 -0.022197 0.067 Uiso 0.205(7) 1 calc R U P A 2
C38' C 0.756(4) 0.082(4) -0.043(3) 0.069(9) Uiso 0.205(7) 1 d G U P A 2
H38B H 0.783193 0.047882 -0.079810 0.082 Uiso 0.205(7) 1 calc R U P A 2
C39' C 0.804(4) 0.208(4) -0.022(3) 0.057(8) Uiso 0.205(7) 1 d G U P A 2
H39B H 0.863246 0.257877 -0.045256 0.069 Uiso 0.205(7) 1 calc R U P A 2
C40' C 0.764(5) 0.258(2) 0.033(3) 0.067(9) Uiso 0.205(7) 1 d G U P A 2
H40B H 0.796070 0.342399 0.046910 0.080 Uiso 0.205(7) 1 calc R U P A 2
C50 C 0.7812(9) 0.6258(8) 0.0000(5) 0.084(2) Uani 1 1 d . . . . .
H50A H 0.737792 0.571197 0.032130 0.101 Uiso 1 1 calc R U . . .
H50B H 0.713727 0.639919 -0.042575 0.101 Uiso 1 1 calc R U . . .
Cl1 Cl 0.9075(3) 0.7657(3) 0.07248(19) 0.1142(9) Uani 1 1 d . . . . .
Cl2 Cl 0.8448(3) 0.5572(2) -0.0535(2) 0.1141(8) Uani 1 1 d . . . . .
C60 C 0.9512(15) 0.8363(10) 0.3064(9) 0.128(4) Uani 1 1 d . . . . .
H60A H 0.963503 0.789490 0.350057 0.154 Uiso 1 1 calc R U . . .
H60B H 0.909133 0.780944 0.249569 0.154 Uiso 1 1 calc R U . . .
Cl3 Cl 1.1052(4) 0.9468(3) 0.3170(3) 0.1330(10) Uani 1 1 d . . . . .
Cl4 Cl 0.8446(4) 0.8913(4) 0.3171(3) 0.1757(19) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C19 1.829(5) . ?
Ru1 B1 2.184(6) . ?
Ru1 P1 2.314(4) . ?
Ru1 P1' 2.349(13) . ?
Ru1 S2 2.4048(14) . ?
Ru1 S1 2.4167(13) . ?
Ru1 S3 2.4776(14) . ?
S1 C1 1.718(5) . ?
S2 C7 1.712(5) . ?
S3 C13 1.699(5) . ?
P1 O34 1.622(6) . ?
P1 O20 1.634(7) . ?
P1 O27 1.636(6) . ?
P1' O34' 1.613(14) . ?
P1' O20' 1.620(14) . ?
P1' O27' 1.622(14) . ?
B1 N14 1.564(7) . ?
B1 N8 1.568(7) . ?
B1 N2 1.568(7) . ?
C1 N2 1.332(7) . ?
C1 N5 1.347(7) . ?
N2 C3 1.401(7) . ?
C3 C4 1.341(9) . ?
C4 N5 1.386(8) . ?
N5 C6 1.438(9) . ?
C7 N8 1.338(7) . ?
C7 N11 1.345(7) . ?
N8 C9 1.383(7) . ?
C9 C10 1.340(9) . ?
C10 N11 1.383(8) . ?
N11 C12 1.453(8) . ?
C13 N14 1.344(7) . ?
C13 N17 1.346(7) . ?
N14 C15 1.388(7) . ?
C15 C16 1.342(9) . ?
C16 N17 1.377(8) . ?
N17 C18 1.463(8) . ?
C19 O19 1.146(6) . ?
O20 C21 1.372(6) . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
O27 C28 1.382(6) . ?
C28 C29 1.3900 . ?
C28 C33 1.3900 . ?
C29 C30 1.3900 . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C32 C33 1.3900 . ?
O34 C35 1.402(6) . ?
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?
C38 C39 1.3900 . ?
C39 C40 1.3900 . ?
O20' C21' 1.399(15) . ?
C21' C22' 1.3900 . ?
C21' C26' 1.3900 . ?
C22' C23' 1.3900 . ?
C23' C24' 1.3900 . ?
C24' C25' 1.3900 . ?
C25' C26' 1.3900 . ?
O27' C28' 1.387(14) . ?
C28' C29' 1.3900 . ?
C28' C33' 1.3900 . ?
C29' C30' 1.3900 . ?
C30' C31' 1.3900 . ?
C31' C32' 1.3900 . ?
C32' C33' 1.3900 . ?
O34' C35' 1.388(15) . ?
C35' C36' 1.3900 . ?
C35' C40' 1.3900 . ?
C36' C37' 1.3900 . ?
C37' C38' 1.3900 . ?
C38' C39' 1.3900 . ?
C39' C40' 1.3900 . ?
C50 Cl2 1.722(10) . ?
C50 Cl1 1.759(9) . ?
C60 Cl3 1.705(14) . ?
C60 Cl4 1.719(14) . ?

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_3
_geom_angle_publ_flag
C19 Ru1 B1 87.1(2) . . ?
C19 Ru1 P1 99.7(2) . . ?
B1 Ru1 P1 173.1(2) . . ?
C19 Ru1 P1' 96.0(5) . . ?
B1 Ru1 P1' 172.4(5) . . ?
C19 Ru1 S2 88.41(15) . . ?
B1 Ru1 S2 82.88(15) . . ?
P1 Ru1 S2 96.05(13) . . ?
P1' Ru1 S2 90.2(4) . . ?
C19 Ru1 S1 88.40(15) . . ?
B1 Ru1 S1 81.54(15) . . ?
P1 Ru1 S1 99.71(13) . . ?
P1' Ru1 S1 105.5(4) . . ?
S2 Ru1 S1 164.23(4) . . ?
C19 Ru1 S3 172.11(15) . . ?
B1 Ru1 S3 85.02(15) . . ?
P1 Ru1 S3 88.15(14) . . ?
P1' Ru1 S3 91.8(5) . . ?
S2 Ru1 S3 90.63(5) . . ?
S1 Ru1 S3 90.42(5) . . ?
C1 S1 Ru1 97.84(18) . . ?
C7 S2 Ru1 98.31(18) . . ?
C13 S3 Ru1 97.11(19) . . ?
O34 P1 O20 95.1(4) . . ?
O34 P1 O27 102.0(4) . . ?
O20 P1 O27 94.2(3) . . ?
O34 P1 Ru1 112.9(3) . . ?
O20 P1 Ru1 124.6(3) . . ?
O27 P1 Ru1 122.7(3) . . ?
O34' P1' O20' 103.1(13) . . ?
O34' P1' O27' 98.5(13) . . ?
O20' P1' O27' 96.4(12) . . ?
O34' P1' Ru1 113.2(11) . . ?
O20' P1' Ru1 122.5(11) . . ?
O27' P1' Ru1 119.2(11) . . ?
N14 B1 N8 107.3(4) . . ?
N14 B1 N2 104.8(4) . . ?
N8 B1 N2 113.5(4) . . ?
N14 B1 Ru1 110.1(3) . . ?
N8 B1 Ru1 110.8(3) . . ?
N2 B1 Ru1 110.0(3) . . ?
N2 C1 N5 109.2(4) . . ?
N2 C1 S1 124.5(4) . . ?
N5 C1 S1 126.2(4) . . ?
C1 N2 C3 107.3(4) . . ?
C1 N2 B1 115.5(4) . . ?
C3 N2 B1 133.7(5) . . ?
C4 C3 N2 108.1(5) . . ?
C3 C4 N5 107.1(5) . . ?
C1 N5 C4 108.2(5) . . ?
C1 N5 C6 126.0(5) . . ?
C4 N5 C6 125.7(5) . . ?
N8 C7 N11 108.6(5) . . ?
N8 C7 S2 124.8(4) . . ?
N11 C7 S2 126.6(4) . . ?
C7 N8 C9 107.4(5) . . ?
C7 N8 B1 117.3(4) . . ?
C9 N8 B1 133.6(5) . . ?
C10 C9 N8 108.8(5) . . ?
C9 C10 N11 106.5(5) . . ?
C7 N11 C10 108.7(5) . . ?
C7 N11 C12 125.2(5) . . ?
C10 N11 C12 126.2(5) . . ?
N14 C13 N17 107.8(5) . . ?
N14 C13 S3 125.1(4) . . ?
N17 C13 S3 127.2(4) . . ?
C13 N14 C15 108.1(5) . . ?
C13 N14 B1 122.4(4) . . ?
C15 N14 B1 129.5(5) . . ?
C16 C15 N14 107.9(5) . . ?
C15 C16 N17 107.1(5) . . ?
C13 N17 C16 109.1(5) . . ?
C13 N17 C18 125.1(5) . . ?
C16 N17 C18 125.8(5) . . ?
O19 C19 Ru1 176.5(4) . . ?
C21 O20 P1 125.3(4) . . ?
O20 C21 C22 117.8(5) . . ?
O20 C21 C26 122.1(5) . . ?
C22 C21 C26 120.0 . . ?
C21 C22 C23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C26 C25 C24 120.0 . . ?
C25 C26 C21 120.0 . . ?
C28 O27 P1 121.7(4) . . ?
O27 C28 C29 117.7(5) . . ?
O27 C28 C33 122.3(5) . . ?
C29 C28 C33 120.0 . . ?
C30 C29 C28 120.0 . . ?
C29 C30 C31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C31 C32 C33 120.0 . . ?
C32 C33 C28 120.0 . . ?
C35 O34 P1 124.7(6) . . ?
C36 C35 C40 120.0 . . ?
C36 C35 O34 118.3(7) . . ?
C40 C35 O34 121.1(7) . . ?
C35 C36 C37 120.0 . . ?
C38 C37 C36 120.0 . . ?
C39 C38 C37 120.0 . . ?
C38 C39 C40 120.0 . . ?
C39 C40 C35 120.0 . . ?
C21' O20' P1' 120.3(16) . . ?
C22' C21' C26' 120.0 . . ?
C22' C21' O20' 126(2) . . ?
C26' C21' O20' 114(2) . . ?
C21' C22' C23' 120.0 . . ?
C22' C23' C24' 120.0 . . ?
C25' C24' C23' 120.0 . . ?
C24' C25' C26' 120.0 . . ?
C25' C26' C21' 120.0 . . ?
C28' O27' P1' 122.9(17) . . ?
O27' C28' C29' 123(2) . . ?
O27' C28' C33' 117(2) . . ?
C29' C28' C33' 120.0 . . ?
C30' C29' C28' 120.0 . . ?
C31' C30' C29' 120.0 . . ?
C30' C31' C32' 120.0 . . ?
C33' C32' C31' 120.0 . . ?
C32' C33' C28' 120.0 . . ?
C35' O34' P1' 126(2) . . ?
O34' C35' C36' 137(3) . . ?
O34' C35' C40' 103(3) . . ?
C36' C35' C40' 120.0 . . ?
C37' C36' C35' 120.0 . . ?
C36' C37' C38' 120.0 . . ?
C39' C38' C37' 120.0 . . ?
C38' C39' C40' 120.0 . . ?
C39' C40' C35' 120.0 . . ?
Cl2 C50 Cl1 111.9(5) . . ?
Cl3 C60 Cl4 114.2(6) . . ?

_refine_diff_density_max         0.993
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.090
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound_1j
_database_code_depnum_ccdc_archive 'CCDC 1874178'
_audit_update_record             
;
2018-10-19 deposited with the CCDC.
2018-11-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_Compound_1j         
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: RESPONSE: Diffraction data were collected in 2001 at room temperature
on a diffractometer using a sealed tube X-ray source and single point
counter detector. As such the data beyond 2 theta = 120 degrees
with copper radiation was typically too
weak and diffuse to be observable in a sensible time frame, and
so the standard data collections did not go beyond these angles
;

# end Validation Reply Form

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H30 B N6 O4 P Ru S3'
_chemical_formula_sum            'C19 H30 B N6 O4 P Ru S3'
_chemical_formula_weight         645.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.3878(11)
_cell_length_b                   16.5415(9)
_cell_length_c                   25.3837(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5621.3(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    42
_cell_measurement_theta_min      3.48
_cell_measurement_theta_max      33.13

_exptl_crystal_description       prisms
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_F_000             2640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    7.445
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.2301
_exptl_absorpt_correction_T_max  0.4008
_exptl_absorpt_process_details   
;
Ellipsoid correction with mean mu*r =  0.5000
XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION    Ver. 5.03/486
COPYRIGHT(c) 1990-4 Siemens Analytical X-ray Insts.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4170
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.482
_diffrn_reflns_theta_max         60.002
_diffrn_reflns_theta_full        60.002
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4170
_reflns_number_gt                3276
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Siemens XSCANS'
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0891P)²+5.2739P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4170
_refine_ls_number_parameters     365
_refine_ls_number_restraints     151
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1470
_refine_ls_wR_factor_gt          0.1343
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.46074(3) 0.23877(3) 0.36006(2) 0.04057(19) Uani 1 1 d D . . . .
S1 S 0.57234(14) 0.14393(13) 0.40347(7) 0.0599(5) Uani 1 1 d . . . . .
S2 S 0.38634(12) 0.33141(9) 0.29867(6) 0.0439(4) Uani 1 1 d . . . . .
S3 S 0.35976(12) 0.12520(10) 0.32517(7) 0.0504(4) Uani 1 1 d . . . . .
P1 P 0.3484(5) 0.2608(5) 0.4302(2) 0.0509(19) Uani 0.679(16) 1 d D U P A 1
P1' P 0.3424(11) 0.2534(10) 0.4281(5) 0.065(6) Uani 0.321(16) 1 d D U P A 2
B1 B 0.5611(5) 0.2134(4) 0.2949(3) 0.0360(14) Uani 1 1 d . . . . .
C1 C 0.6740(5) 0.1618(4) 0.3645(3) 0.0509(16) Uani 1 1 d . . . . .
N2 N 0.6684(4) 0.1988(3) 0.31688(19) 0.0425(12) Uani 1 1 d . . . . .
C3 C 0.7655(5) 0.2071(5) 0.2980(3) 0.0520(16) Uani 1 1 d . . . . .
H3A H 0.783679 0.230061 0.265974 0.062 Uiso 1 1 calc R U . . .
C4 C 0.8282(5) 0.1765(5) 0.3338(3) 0.0586(18) Uani 1 1 d . . . . .
H4A H 0.897516 0.175853 0.331579 0.070 Uiso 1 1 calc R U . . .
N5 N 0.7712(4) 0.1459(4) 0.3746(2) 0.0554(14) Uani 1 1 d . . . . .
C6 C 0.8077(7) 0.1050(7) 0.4224(3) 0.085(3) Uani 1 1 d . . . . .
H6A H 0.879016 0.110196 0.424421 0.128 Uiso 1 1 calc R U . . .
H6B H 0.790034 0.048806 0.421058 0.128 Uiso 1 1 calc R U . . .
H6C H 0.777852 0.129420 0.452889 0.128 Uiso 1 1 calc R U . . .
C7 C 0.4751(4) 0.3285(3) 0.2509(2) 0.0403(13) Uani 1 1 d . . . . .
N8 N 0.5579(4) 0.2812(3) 0.2523(2) 0.0399(11) Uani 1 1 d . . . . .
C9 C 0.6095(6) 0.2909(4) 0.2046(3) 0.0516(16) Uani 1 1 d . . . . .
H9A H 0.667618 0.264290 0.194425 0.062 Uiso 1 1 calc R U . . .
C10 C 0.5591(6) 0.3460(5) 0.1764(3) 0.0562(17) Uani 1 1 d . . . . .
H10A H 0.577019 0.365032 0.143256 0.067 Uiso 1 1 calc R U . . .
N11 N 0.4765(4) 0.3697(3) 0.2045(2) 0.0485(13) Uani 1 1 d . . . . .
C12 C 0.3989(7) 0.4256(5) 0.1877(3) 0.067(2) Uani 1 1 d . . . . .
H12A H 0.342255 0.395664 0.175189 0.100 Uiso 1 1 calc R U . . .
H12B H 0.424141 0.459211 0.159887 0.100 Uiso 1 1 calc R U . . .
H12C H 0.379208 0.458805 0.216918 0.100 Uiso 1 1 calc R U . . .
C13 C 0.4401(5) 0.0982(4) 0.2759(3) 0.0462(15) Uani 1 1 d . . . . .
N14 N 0.5277(4) 0.1345(3) 0.26526(19) 0.0416(11) Uani 1 1 d . . . . .
C15 C 0.5703(5) 0.0955(4) 0.2218(3) 0.0508(15) Uani 1 1 d . . . . .
H15A H 0.631069 0.108568 0.206210 0.061 Uiso 1 1 calc R U . . .
C16 C 0.5088(6) 0.0361(4) 0.2066(3) 0.0594(19) Uani 1 1 d . . . . .
H16A H 0.518908 0.000719 0.178638 0.071 Uiso 1 1 calc R U . . .
N17 N 0.4272(5) 0.0372(3) 0.2401(3) 0.0547(14) Uani 1 1 d . . . . .
C18 C 0.3367(6) -0.0114(4) 0.2349(4) 0.072(2) Uani 1 1 d . . . . .
H18A H 0.343934 -0.047973 0.205757 0.108 Uiso 1 1 calc R U . . .
H18B H 0.280548 0.023500 0.228720 0.108 Uiso 1 1 calc R U . . .
H18C H 0.326014 -0.041618 0.266648 0.108 Uiso 1 1 calc R U . . .
C19 C 0.5495(6) 0.3190(5) 0.3795(3) 0.0549(17) Uani 1 1 d . . . . .
O19 O 0.6032(6) 0.3708(4) 0.3884(3) 0.092(2) Uani 1 1 d . . . . .
O20 O 0.3633(9) 0.2158(8) 0.4859(3) 0.083(4) Uani 0.679(16) 1 d D U P A 1
C21 C 0.3807(16) 0.1332(10) 0.4916(7) 0.096(5) Uani 0.679(16) 1 d D U P A 1
H21A H 0.448911 0.120642 0.481615 0.116 Uiso 0.679(16) 1 calc R U P A 1
H21B H 0.336067 0.102997 0.468800 0.116 Uiso 0.679(16) 1 calc R U P A 1
C22 C 0.363(2) 0.1104(13) 0.5473(7) 0.150(9) Uani 0.679(16) 1 d D U P A 1
H22A H 0.375198 0.053543 0.551632 0.226 Uiso 0.679(16) 1 calc R U P A 1
H22B H 0.408137 0.140230 0.569555 0.226 Uiso 0.679(16) 1 calc R U P A 1
H22C H 0.295652 0.122641 0.556780 0.226 Uiso 0.679(16) 1 calc R U P A 1
O23 O 0.3425(8) 0.3495(4) 0.4570(3) 0.067(3) Uani 0.679(16) 1 d D U P A 1
C24 C 0.3490(14) 0.4221(9) 0.4291(7) 0.101(6) Uani 0.679(16) 1 d D U P A 1
H24A H 0.375960 0.411216 0.394334 0.121 Uiso 0.679(16) 1 calc R U P A 1
H24B H 0.395135 0.457863 0.447100 0.121 Uiso 0.679(16) 1 calc R U P A 1
C25 C 0.2532(18) 0.4630(15) 0.4234(13) 0.177(10) Uani 0.679(16) 1 d D U P A 1
H25A H 0.262295 0.512268 0.403995 0.265 Uiso 0.679(16) 1 calc R U P A 1
H25B H 0.207515 0.428516 0.404849 0.265 Uiso 0.679(16) 1 calc R U P A 1
H25C H 0.226699 0.475186 0.457640 0.265 Uiso 0.679(16) 1 calc R U P A 1
O26 O 0.2336(5) 0.2429(8) 0.4172(3) 0.063(3) Uani 0.679(16) 1 d D U P A 1
C27 C 0.1540(9) 0.2526(12) 0.4545(6) 0.086(5) Uani 0.679(16) 1 d D U P A 1
H27A H 0.130232 0.308014 0.453649 0.103 Uiso 0.679(16) 1 calc R U P A 1
H27B H 0.178491 0.241449 0.489700 0.103 Uiso 0.679(16) 1 calc R U P A 1
C28 C 0.0724(10) 0.1981(12) 0.4421(8) 0.105(6) Uani 0.679(16) 1 d D U P A 1
H28A H 0.019707 0.205251 0.467336 0.157 Uiso 0.679(16) 1 calc R U P A 1
H28B H 0.047720 0.209767 0.407442 0.157 Uiso 0.679(16) 1 calc R U P A 1
H28C H 0.095885 0.143332 0.443423 0.157 Uiso 0.679(16) 1 calc R U P A 1
O20' O 0.3694(18) 0.2254(15) 0.4874(5) 0.068(7) Uiso 0.321(16) 1 d D U P A 2
C21' C 0.353(4) 0.1414(19) 0.490(2) 0.104(10) Uiso 0.321(16) 1 d D U P A 2
H21C H 0.361115 0.118028 0.455345 0.125 Uiso 0.321(16) 1 calc R U P A 2
H21D H 0.285694 0.131075 0.501906 0.125 Uiso 0.321(16) 1 calc R U P A 2
C22' C 0.424(4) 0.103(2) 0.527(2) 0.149(12) Uiso 0.321(16) 1 d D U P A 2
H22D H 0.411709 0.045450 0.527827 0.223 Uiso 0.321(16) 1 calc R U P A 2
H22E H 0.491427 0.111943 0.514831 0.223 Uiso 0.321(16) 1 calc R U P A 2
H22F H 0.416088 0.124975 0.561341 0.223 Uiso 0.321(16) 1 calc R U P A 2
O23' O 0.3049(17) 0.3438(10) 0.4427(9) 0.106(8) Uiso 0.321(16) 1 d D U P A 2
C24' C 0.291(4) 0.4156(19) 0.4142(18) 0.129(10) Uiso 0.321(16) 1 d D U P A 2
H24C H 0.219712 0.427644 0.412315 0.155 Uiso 0.321(16) 1 calc R U P A 2
H24D H 0.315166 0.408643 0.378590 0.155 Uiso 0.321(16) 1 calc R U P A 2
C25' C 0.343(5) 0.4838(18) 0.439(2) 0.18(3) Uiso 0.321(16) 1 d D . P A 2
H25D H 0.332452 0.532154 0.419361 0.268 Uiso 0.321(16) 1 calc R U P A 2
H25E H 0.318210 0.491254 0.474564 0.268 Uiso 0.321(16) 1 calc R U P A 2
H25F H 0.413526 0.472281 0.440888 0.268 Uiso 0.321(16) 1 calc R U P A 2
O26' O 0.2357(11) 0.2104(12) 0.4209(8) 0.062(6) Uiso 0.321(16) 1 d D U P A 2
C27' C 0.163(2) 0.215(2) 0.4607(12) 0.089(9) Uiso 0.321(16) 1 d D U P A 2
H27C H 0.135102 0.269612 0.461053 0.107 Uiso 0.321(16) 1 calc R U P A 2
H27D H 0.194287 0.206022 0.494598 0.107 Uiso 0.321(16) 1 calc R U P A 2
C28' C 0.083(2) 0.157(2) 0.4533(17) 0.114(10) Uiso 0.321(16) 1 d D U P A 2
H28D H 0.035076 0.163056 0.481257 0.171 Uiso 0.321(16) 1 calc R U P A 2
H28E H 0.050717 0.167286 0.420114 0.171 Uiso 0.321(16) 1 calc R U P A 2
H28F H 0.109882 0.103718 0.453647 0.171 Uiso 0.321(16) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C19 1.848(8) . ?
Ru1 B1 2.172(6) . ?
Ru1 P1' 2.355(10) . ?
Ru1 P1 2.360(6) . ?
Ru1 S2 2.4018(16) . ?
Ru1 S1 2.4306(19) . ?
Ru1 S3 2.4781(17) . ?
S1 C1 1.708(7) . ?
S2 C7 1.699(6) . ?
S3 C13 1.709(7) . ?
P1 O26 1.599(8) . ?
P1 O20 1.608(8) . ?
P1 O23 1.620(9) . ?
P1' O26' 1.607(13) . ?
P1' O20' 1.615(13) . ?
P1' O23' 1.621(13) . ?
B1 N8 1.559(8) . ?
B1 N2 1.560(8) . ?
B1 N14 1.571(8) . ?
C1 N5 1.352(9) . ?
C1 N2 1.357(8) . ?
N2 C3 1.392(8) . ?
C3 C4 1.335(10) . ?
C4 N5 1.383(10) . ?
N5 C6 1.472(10) . ?
C7 N8 1.358(8) . ?
C7 N11 1.359(8) . ?
N8 C9 1.404(8) . ?
C9 C10 1.341(10) . ?
C10 N11 1.373(9) . ?
N11 C12 1.454(9) . ?
C13 N14 1.345(8) . ?
C13 N17 1.368(9) . ?
N14 C15 1.399(8) . ?
C15 C16 1.339(11) . ?
C16 N17 1.385(10) . ?
N17 C18 1.461(9) . ?
C19 O19 1.141(9) . ?
O20 C21 1.393(13) . ?
C21 C22 1.482(16) . ?
O23 C24 1.396(13) . ?
C24 C25 1.457(17) . ?
O26 C27 1.434(11) . ?
C27 C28 1.450(16) . ?
O20' C21' 1.407(17) . ?
C21' C22' 1.475(19) . ?
O23' C24' 1.404(17) . ?
C24' C25' 1.477(19) . ?
O26' C27' 1.407(16) . ?
C27' C28' 1.450(19) . ?

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_3
_geom_angle_publ_flag
C19 Ru1 B1 86.8(3) . . ?
C19 Ru1 P1' 99.4(5) . . ?
B1 Ru1 P1' 173.7(5) . . ?
C19 Ru1 P1 95.6(3) . . ?
B1 Ru1 P1 177.5(3) . . ?
C19 Ru1 S2 89.0(2) . . ?
B1 Ru1 S2 83.45(18) . . ?
P1' Ru1 S2 97.5(4) . . ?
P1 Ru1 S2 97.30(16) . . ?
C19 Ru1 S1 87.0(2) . . ?
B1 Ru1 S1 80.79(19) . . ?
P1' Ru1 S1 98.5(4) . . ?
P1 Ru1 S1 98.58(16) . . ?
S2 Ru1 S1 163.92(6) . . ?
C19 Ru1 S3 172.0(2) . . ?
B1 Ru1 S3 85.33(18) . . ?
P1' Ru1 S3 88.4(4) . . ?
P1 Ru1 S3 92.2(2) . . ?
S2 Ru1 S3 91.47(6) . . ?
S1 Ru1 S3 90.46(7) . . ?
C1 S1 Ru1 96.6(2) . . ?
C7 S2 Ru1 98.9(2) . . ?
C13 S3 Ru1 96.7(2) . . ?
O26 P1 O20 102.5(6) . . ?
O26 P1 O23 102.0(5) . . ?
O20 P1 O23 93.3(6) . . ?
O26 P1 Ru1 115.3(4) . . ?
O20 P1 Ru1 120.8(5) . . ?
O23 P1 Ru1 119.1(4) . . ?
O26' P1' O20' 100.3(9) . . ?
O26' P1' O23' 99.2(9) . . ?
O20' P1' O23' 96.9(9) . . ?
O26' P1' Ru1 118.0(8) . . ?
O20' P1' Ru1 120.2(9) . . ?
O23' P1' Ru1 118.1(9) . . ?
N8 B1 N2 112.6(5) . . ?
N8 B1 N14 104.9(5) . . ?
N2 B1 N14 107.8(5) . . ?
N8 B1 Ru1 111.9(4) . . ?
N2 B1 Ru1 109.1(4) . . ?
N14 B1 Ru1 110.4(4) . . ?
N5 C1 N2 108.1(6) . . ?
N5 C1 S1 128.5(5) . . ?
N2 C1 S1 123.4(5) . . ?
C1 N2 C3 107.4(6) . . ?
C1 N2 B1 116.0(5) . . ?
C3 N2 B1 136.2(5) . . ?
C4 C3 N2 108.4(6) . . ?
C3 C4 N5 107.6(6) . . ?
C1 N5 C4 108.5(6) . . ?
C1 N5 C6 124.4(7) . . ?
C4 N5 C6 127.0(6) . . ?
N8 C7 N11 107.5(5) . . ?
N8 C7 S2 124.6(5) . . ?
N11 C7 S2 127.8(5) . . ?
C7 N8 C9 108.2(5) . . ?
C7 N8 B1 117.1(5) . . ?
C9 N8 B1 131.9(5) . . ?
C10 C9 N8 106.8(6) . . ?
C9 C10 N11 108.8(6) . . ?
C7 N11 C10 108.5(5) . . ?
C7 N11 C12 124.3(6) . . ?
C10 N11 C12 127.1(6) . . ?
N14 C13 N17 107.8(6) . . ?
N14 C13 S3 125.4(5) . . ?
N17 C13 S3 126.8(5) . . ?
C13 N14 C15 107.9(5) . . ?
C13 N14 B1 121.5(5) . . ?
C15 N14 B1 130.1(5) . . ?
C16 C15 N14 108.3(6) . . ?
C15 C16 N17 107.4(6) . . ?
C13 N17 C16 108.6(6) . . ?
C13 N17 C18 124.8(7) . . ?
C16 N17 C18 126.2(6) . . ?
O19 C19 Ru1 175.6(7) . . ?
C21 O20 P1 124.4(10) . . ?
O20 C21 C22 108.8(13) . . ?
C24 O23 P1 124.3(9) . . ?
O23 C24 C25 113.3(14) . . ?
C27 O26 P1 123.8(9) . . ?
O26 C27 C28 110.3(11) . . ?
C21' O20' P1' 107(2) . . ?
O20' C21' C22' 111.4(18) . . ?
C24' O23' P1' 135(3) . . ?
O23' C24' C25' 110.9(18) . . ?
C27' O26' P1' 120.5(17) . . ?
O26' C27' C28' 112.3(17) . . ?

_refine_diff_density_max         1.393
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.102
