# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_KMAb108
_database_code_depnum_ccdc_archive 'CCDC 1535756'
_audit_update_record             
;
2017-03-03 deposited with the CCDC.
2017-10-18 downloaded from the CCDC.
;
_audit_creation_date             2016-09-13
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'xcalibur in P:\Home\ANU\Non-Jas At 15:29 on '
_chemical_name_systematic        ?

# 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                   9.5785(2)
_cell_length_b                   19.3036(4)
_cell_length_c                   15.1080(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.7271(18)
_cell_angle_gamma                90
_cell_volume                     2761.12(5)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,-y+1/2,z+1/2
-x+1/2,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 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ru -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928
5.3787 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C27 H28 B1 N4 O1 P1 Ru1 S2 
# Dc =      1.52 Fooo =   1288.00 Mu =      8.05 M =    631.53
# Found Formula = C27 H28 B1 N4 O1 P1 Ru1 S2 
# Dc =      1.52 FOOO =   1288.00 Mu =      8.05 M =    631.53

_chemical_formula_sum            'C27 H28 B1 N4 O1 P1 Ru1 S2'
_chemical_formula_moiety         'C27 H28 B1 N4 O1 P1 Ru1 S2'
_chemical_compound_source        ?
_chemical_formula_weight         631.53


_cell_measurement_reflns_used    16344
_cell_measurement_theta_min      4
_cell_measurement_theta_max      30
_cell_measurement_temperature    150

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.426
_exptl_crystal_size_mid          0.497
_exptl_crystal_size_max          0.740

_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1288
_exptl_absorpt_coefficient_mu    0.805

# Sheldrick geometric approximatio 0.67 0.71 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_T_max  0.71
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ and ω'

# 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            36216
_reflns_number_total             7080
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_av_sigmaI/netI    0.0397
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 7080 
# Theoretical number of reflections is about 15934 


_diffrn_reflns_theta_min         3.377
_diffrn_reflns_theta_max         29.881
_diffrn_measured_fraction_theta_max 0.887

_diffrn_reflns_theta_full        26.534
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_reflns_limit_h_min              -12
_reflns_limit_h_max              12
_reflns_limit_k_min              0
_reflns_limit_k_max              26
_reflns_limit_l_min              0
_reflns_limit_l_max              20

_oxford_diffrn_Wilson_B_factor   1.17
_oxford_diffrn_Wilson_scale      0.06

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

_refine_diff_density_min         -0.60
_refine_diff_density_max         0.61


# 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         7076
_refine_ls_number_restraints     0
_refine_ls_number_parameters     343
_oxford_refine_ls_R_factor_ref   0.0334
_refine_ls_wR_factor_ref         0.0518
_refine_ls_goodness_of_fit_ref   0.9751
_refine_ls_shift/su_max          0.0017827
_refine_ls_shift/su_mean         0.0000476


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        7076
_refine_ls_R_factor_all          0.0334
_refine_ls_wR_factor_all         0.0518

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6120
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_gt          0.0442

# 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    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.164E+04 0.217E+04 0.136E+04 560. 115. 
;

# 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 0.8085(2) 0.38993(12) 0.15835(14) 0.0177 1.0000 Uani . . . . . .
N1 N 0.6525(2) 0.54673(10) 0.04144(12) 0.0245 1.0000 Uani . . . . . .
N2 N 0.75604(18) 0.45251(9) 0.09905(11) 0.0199 1.0000 Uani . . . . . .
N3 N 0.94058(16) 0.40923(9) 0.22577(10) 0.0164 1.0000 Uani . . . . . .
N4 N 1.08332(17) 0.44890(10) 0.34082(12) 0.0215 1.0000 Uani . . . . . .
O1 O 0.36031(16) 0.32207(9) 0.17648(11) 0.0310 1.0000 Uani . . . . . .
P1 P 0.65578(5) 0.31382(2) 0.38253(3) 0.0137 1.0000 Uani . . . . . .
Ru1 Ru 0.608236(15) 0.398372(8) 0.274646(10) 0.0128 1.0000 Uani . . . . . .
S1 S 0.54220(5) 0.49995(3) 0.18531(3) 0.0202 1.0000 Uani . . . . . .
S2 S 0.80556(5) 0.46415(3) 0.35775(3) 0.0171 1.0000 Uani . . . . . .
C1 C 0.4562(2) 0.35047(11) 0.21519(13) 0.0190 1.0000 Uani . . . . . .
C11 C 0.6547(2) 0.49954(11) 0.10794(13) 0.0187 1.0000 Uani . . . . . .
C12 C 0.7540(2) 0.52942(14) -0.01022(15) 0.0320 1.0000 Uani . . . . . .
C13 C 0.8176(2) 0.47168(14) 0.02464(14) 0.0295 1.0000 Uani . . . . . .
C14 C 0.5571(3) 0.60584(13) 0.02726(15) 0.0315 1.0000 Uani . . . . . .
C15 C 0.94525(19) 0.43994(10) 0.30641(13) 0.0163 1.0000 Uani . . . . . .
C16 C 1.07832(19) 0.39904(11) 0.21056(13) 0.0200 1.0000 Uani . . . . . .
C17 C 1.1666(2) 0.42325(12) 0.28143(15) 0.0236 1.0000 Uani . . . . . .
C18 C 1.1348(2) 0.47690(15) 0.42885(17) 0.0351 1.0000 Uani . . . . . .
C21 C 0.5889(2) 0.32875(10) 0.48887(13) 0.0166 1.0000 Uani . . . . . .
C22 C 0.5567(2) 0.39542(11) 0.51529(14) 0.0245 1.0000 Uani . . . . . .
C23 C 0.5120(3) 0.40643(12) 0.59740(15) 0.0331 1.0000 Uani . . . . . .
C24 C 0.4993(3) 0.35168(13) 0.65431(15) 0.0309 1.0000 Uani . . . . . .
C25 C 0.5317(3) 0.28559(12) 0.62949(16) 0.0327 1.0000 Uani . . . . . .
C26 C 0.5765(3) 0.27415(11) 0.54734(15) 0.0265 1.0000 Uani . . . . . .
C31 C 0.5796(2) 0.22883(10) 0.34935(13) 0.0173 1.0000 Uani . . . . . .
C32 C 0.4362(2) 0.21836(12) 0.35248(18) 0.0302 1.0000 Uani . . . . . .
C33 C 0.3706(3) 0.15647(14) 0.3242(2) 0.0395 1.0000 Uani . . . . . .
C34 C 0.4474(3) 0.10422(13) 0.29089(19) 0.0381 1.0000 Uani . . . . . .
C35 C 0.5884(3) 0.11424(12) 0.28586(18) 0.0343 1.0000 Uani . . . . . .
C36 C 0.6542(2) 0.17619(11) 0.31518(15) 0.0240 1.0000 Uani . . . . . .
C41 C 0.84338(19) 0.29588(10) 0.42144(13) 0.0170 1.0000 Uani . . . . . .
C42 C 0.9036(2) 0.29898(12) 0.51147(14) 0.0257 1.0000 Uani . . . . . .
C43 C 1.0477(2) 0.28733(15) 0.53654(16) 0.0354 1.0000 Uani . . . . . .
C44 C 1.1327(2) 0.27245(15) 0.47326(18) 0.0361 1.0000 Uani . . . . . .
C45 C 1.0745(2) 0.26961(13) 0.38341(16) 0.0282 1.0000 Uani . . . . . .
C46 C 0.9311(2) 0.28137(11) 0.35781(14) 0.0202 1.0000 Uani . . . . . .
H11 H 0.508(3) 0.4298(13) 0.3388(17) 0.0303 1.0000 Uiso . . . . . .
H1 H 0.718(2) 0.3614(12) 0.1943(15) 0.0206 1.0000 Uiso . . . . . .
H2 H 0.841(3) 0.3468(13) 0.1160(17) 0.0277 1.0000 Uiso . . . . . .
H121 H 0.7707 0.5539 -0.0601 0.0383 1.0000 Uiso . . . . . .
H131 H 0.8895 0.4471 0.0048 0.0348 1.0000 Uiso . . . . . .
H141 H 0.5239 0.6100 -0.0343 0.0482 1.0000 Uiso . . . . . .
H142 H 0.6054 0.6465 0.0478 0.0484 1.0000 Uiso . . . . . .
H143 H 0.4774 0.5976 0.0559 0.0489 1.0000 Uiso . . . . . .
H161 H 1.0992 0.3772 0.1590 0.0236 1.0000 Uiso . . . . . .
H171 H 1.2644 0.4241 0.2911 0.0280 1.0000 Uiso . . . . . .
H181 H 1.2335 0.4740 0.4393 0.0538 1.0000 Uiso . . . . . .
H182 H 1.0964 0.4515 0.4743 0.0529 1.0000 Uiso . . . . . .
H183 H 1.1080 0.5238 0.4313 0.0531 1.0000 Uiso . . . . . .
H221 H 0.5637 0.4320 0.4782 0.0291 1.0000 Uiso . . . . . .
H231 H 0.4909 0.4513 0.6149 0.0403 1.0000 Uiso . . . . . .
H241 H 0.4689 0.3590 0.7090 0.0372 1.0000 Uiso . . . . . .
H251 H 0.5244 0.2488 0.6676 0.0393 1.0000 Uiso . . . . . .
H261 H 0.5983 0.2293 0.5307 0.0324 1.0000 Uiso . . . . . .
H321 H 0.3841 0.2544 0.3731 0.0363 1.0000 Uiso . . . . . .
H331 H 0.2752 0.1499 0.3278 0.0474 1.0000 Uiso . . . . . .
H341 H 0.4025 0.0626 0.2714 0.0457 1.0000 Uiso . . . . . .
H351 H 0.6398 0.0791 0.2630 0.0410 1.0000 Uiso . . . . . .
H361 H 0.7499 0.1822 0.3110 0.0293 1.0000 Uiso . . . . . .
H421 H 0.8483 0.3097 0.5549 0.0307 1.0000 Uiso . . . . . .
H431 H 1.0870 0.2902 0.5969 0.0419 1.0000 Uiso . . . . . .
H441 H 1.2294 0.2647 0.4905 0.0437 1.0000 Uiso . . . . . .
H451 H 1.1318 0.2598 0.3392 0.0341 1.0000 Uiso . . . . . .
H461 H 0.8930 0.2801 0.2971 0.0236 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          4.43(2)
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 . N2 . 1.542(3) yes
B1 . N3 . 1.544(3) yes
B1 . Ru1 . 2.796(2) yes
B1 . H1 . 1.22(2) no
B1 . H2 . 1.12(3) no
N1 . C11 . 1.354(3) yes
N1 . C12 . 1.378(3) yes
N1 . C14 . 1.457(3) yes
N2 . C11 . 1.351(3) yes
N2 . C13 . 1.396(3) yes
N3 . C15 . 1.349(2) yes
N3 . C16 . 1.387(2) yes
N4 . C15 . 1.357(2) yes
N4 . C17 . 1.380(3) yes
N4 . C18 . 1.451(3) yes
O1 . C1 . 1.151(2) yes
P1 . Ru1 . 2.3028(5) yes
P1 . C21 . 1.8402(19) yes
P1 . C31 . 1.834(2) yes
P1 . C41 . 1.8368(19) yes
Ru1 . S1 . 2.4099(5) yes
Ru1 . S2 . 2.4578(5) yes
Ru1 . C1 . 1.840(2) yes
Ru1 . H11 . 1.58(3) no
Ru1 . H1 . 1.86(2) no
S1 . C11 . 1.706(2) yes
S2 . C15 . 1.7104(19) yes
C12 . C13 . 1.339(3) yes
C12 . H121 . 0.924 no
C13 . H131 . 0.924 no
C14 . H141 . 0.940 no
C14 . H142 . 0.940 no
C14 . H143 . 0.946 no
C16 . C17 . 1.343(3) yes
C16 . H161 . 0.935 no
C17 . H171 . 0.926 no
C18 . H181 . 0.937 no
C18 . H182 . 0.960 no
C18 . H183 . 0.944 no
C21 . C22 . 1.396(3) yes
C21 . C26 . 1.392(3) yes
C22 . C23 . 1.389(3) yes
C22 . H221 . 0.911 no
C23 . C24 . 1.380(3) yes
C23 . H231 . 0.936 no
C24 . C25 . 1.378(3) yes
C24 . H241 . 0.928 no
C25 . C26 . 1.391(3) yes
C25 . H251 . 0.923 no
C26 . H261 . 0.934 no
C31 . C32 . 1.396(3) yes
C31 . C36 . 1.387(3) yes
C32 . C33 . 1.387(3) yes
C32 . H321 . 0.936 no
C33 . C34 . 1.387(4) yes
C33 . H331 . 0.932 no
C34 . C35 . 1.377(4) yes
C34 . H341 . 0.936 no
C35 . C36 . 1.393(3) yes
C35 . H351 . 0.934 no
C36 . H361 . 0.935 no
C41 . C42 . 1.396(3) yes
C41 . C46 . 1.398(3) yes
C42 . C43 . 1.393(3) yes
C42 . H421 . 0.928 no
C43 . C44 . 1.377(4) yes
C43 . H431 . 0.934 no
C44 . C45 . 1.388(3) yes
C44 . H441 . 0.936 no
C45 . C46 . 1.388(3) yes
C45 . H451 . 0.946 no
C46 . H461 . 0.935 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
N2 . B1 . N3 . 110.88(17) yes
N2 . B1 . Ru1 . 97.20(11) yes
N3 . B1 . Ru1 . 98.22(11) yes
N2 . B1 . H1 . 114.9(11) no
N3 . B1 . H1 . 112.4(11) no
N2 . B1 . H2 . 110.1(13) no
N3 . B1 . H2 . 106.5(13) no
Ru1 . B1 . H2 . 132.7(13) no
H1 . B1 . H2 . 101.3(17) no
C11 . N1 . C12 . 108.93(19) yes
C11 . N1 . C14 . 125.09(19) yes
C12 . N1 . C14 . 125.98(19) yes
B1 . N2 . C11 . 130.13(16) yes
B1 . N2 . C13 . 122.37(18) yes
C11 . N2 . C13 . 107.43(18) yes
B1 . N3 . C15 . 127.80(16) yes
B1 . N3 . C16 . 124.13(16) yes
C15 . N3 . C16 . 108.04(16) yes
C15 . N4 . C17 . 109.34(17) yes
C15 . N4 . C18 . 125.08(17) yes
C17 . N4 . C18 . 125.46(18) yes
Ru1 . P1 . C21 . 116.70(6) yes
Ru1 . P1 . C31 . 114.38(6) yes
C21 . P1 . C31 . 101.65(9) yes
Ru1 . P1 . C41 . 116.04(6) yes
C21 . P1 . C41 . 101.72(9) yes
C31 . P1 . C41 . 104.38(9) yes
P1 . Ru1 . B1 . 108.82(5) yes
P1 . Ru1 . S1 . 168.536(18) yes
B1 . Ru1 . S1 . 80.92(5) yes
P1 . Ru1 . S2 . 87.162(17) yes
B1 . Ru1 . S2 . 78.66(5) yes
S1 . Ru1 . S2 . 88.960(18) yes
P1 . Ru1 . C1 . 92.65(6) yes
B1 . Ru1 . C1 . 103.38(7) yes
S1 . Ru1 . C1 . 90.83(6) yes
S2 . Ru1 . C1 . 177.89(6) yes
P1 . Ru1 . H11 . 84.9(9) no
B1 . Ru1 . H11 . 160.6(9) no
S1 . Ru1 . H11 . 84.2(9) no
S2 . Ru1 . H11 . 88.8(9) no
C1 . Ru1 . H11 . 89.1(9) no
P1 . Ru1 . H1 . 96.8(7) no
B1 . Ru1 . H1 . 20.0(7) no
S1 . Ru1 . H1 . 94.2(7) no
S2 . Ru1 . H1 . 93.7(7) no
C1 . Ru1 . H1 . 88.4(7) no
H11 . Ru1 . H1 . 177.0(12) no
Ru1 . S1 . C11 . 103.92(7) yes
Ru1 . S2 . C15 . 102.77(7) yes
O1 . C1 . Ru1 . 178.11(19) yes
S1 . C11 . N1 . 124.40(16) yes
S1 . C11 . N2 . 127.57(15) yes
N1 . C11 . N2 . 107.99(18) yes
N1 . C12 . C13 . 107.27(19) yes
N1 . C12 . H121 . 124.3 no
C13 . C12 . H121 . 128.4 no
N2 . C13 . C12 . 108.4(2) yes
N2 . C13 . H131 . 123.5 no
C12 . C13 . H131 . 128.1 no
N1 . C14 . H141 . 108.9 no
N1 . C14 . H142 . 109.9 no
H141 . C14 . H142 . 109.3 no
N1 . C14 . H143 . 109.4 no
H141 . C14 . H143 . 106.9 no
H142 . C14 . H143 . 112.4 no
S2 . C15 . N4 . 125.14(15) yes
S2 . C15 . N3 . 127.48(14) yes
N4 . C15 . N3 . 107.39(16) yes
N3 . C16 . C17 . 108.56(17) yes
N3 . C16 . H161 . 122.1 no
C17 . C16 . H161 . 129.3 no
N4 . C17 . C16 . 106.67(17) yes
N4 . C17 . H171 . 124.1 no
C16 . C17 . H171 . 129.2 no
N4 . C18 . H181 . 109.1 no
N4 . C18 . H182 . 110.6 no
H181 . C18 . H182 . 109.6 no
N4 . C18 . H183 . 109.7 no
H181 . C18 . H183 . 108.9 no
H182 . C18 . H183 . 109.0 no
P1 . C21 . C22 . 121.03(15) yes
P1 . C21 . C26 . 120.67(15) yes
C22 . C21 . C26 . 118.21(18) yes
C21 . C22 . C23 . 120.5(2) yes
C21 . C22 . H221 . 119.9 no
C23 . C22 . H221 . 119.5 no
C22 . C23 . C24 . 120.5(2) yes
C22 . C23 . H231 . 120.2 no
C24 . C23 . H231 . 119.2 no
C23 . C24 . C25 . 119.6(2) yes
C23 . C24 . H241 . 120.5 no
C25 . C24 . H241 . 119.8 no
C24 . C25 . C26 . 120.2(2) yes
C24 . C25 . H251 . 120.0 no
C26 . C25 . H251 . 119.8 no
C21 . C26 . C25 . 120.9(2) yes
C21 . C26 . H261 . 119.1 no
C25 . C26 . H261 . 120.0 no
P1 . C31 . C32 . 118.24(15) yes
P1 . C31 . C36 . 123.42(15) yes
C32 . C31 . C36 . 118.17(19) yes
C31 . C32 . C33 . 121.1(2) yes
C31 . C32 . H321 . 118.7 no
C33 . C32 . H321 . 120.2 no
C32 . C33 . C34 . 119.8(2) yes
C32 . C33 . H331 . 120.1 no
C34 . C33 . H331 . 120.1 no
C33 . C34 . C35 . 119.8(2) yes
C33 . C34 . H341 . 119.6 no
C35 . C34 . H341 . 120.7 no
C34 . C35 . C36 . 120.2(2) yes
C34 . C35 . H351 . 119.7 no
C36 . C35 . H351 . 120.1 no
C35 . C36 . C31 . 120.9(2) yes
C35 . C36 . H361 . 119.0 no
C31 . C36 . H361 . 120.1 no
P1 . C41 . C42 . 122.93(15) yes
P1 . C41 . C46 . 118.60(15) yes
C42 . C41 . C46 . 118.42(18) yes
C41 . C42 . C43 . 120.3(2) yes
C41 . C42 . H421 . 120.2 no
C43 . C42 . H421 . 119.5 no
C42 . C43 . C44 . 120.7(2) yes
C42 . C43 . H431 . 119.5 no
C44 . C43 . H431 . 119.8 no
C43 . C44 . C45 . 119.7(2) yes
C43 . C44 . H441 . 120.3 no
C45 . C44 . H441 . 120.0 no
C44 . C45 . C46 . 120.0(2) yes
C44 . C45 . H451 . 120.6 no
C46 . C45 . H451 . 119.5 no
C41 . C46 . C45 . 120.91(19) yes
C41 . C46 . H461 . 119.7 no
C45 . C46 . H461 . 119.4 no
B1 . H1 . Ru1 . 128.6(17) no



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-11 5 14 x .
7 2 16 x .
7 11 14 x .
5 22 8 x .
####################################################################### 
# 
# 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_ner26
_database_code_depnum_ccdc_archive 'CCDC 1535763'
_audit_update_record             
;
2017-03-03 deposited with the CCDC.
2017-10-18 downloaded from the CCDC.
;
_audit_creation_date             2017-03-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H31 B2 N4 O3 P Ru S2, C H2 Cl2'
_chemical_formula_sum            'C34 H33 B2 Cl2 N4 O3 P Ru S2'
_chemical_formula_weight         834.32
_chemical_melting_point          ?
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'
Cl Cl 0.3639 0.7018 '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'
Ru Ru 0.0552 3.2960 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1930(5)
_cell_length_b                   12.0791(5)
_cell_length_c                   14.4768(7)
_cell_angle_alpha                76.821(4)
_cell_angle_beta                 83.043(4)
_cell_angle_gamma                72.153(4)
_cell_volume                     1811.25(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11603
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.1840
_cell_measurement_theta_min      3.1410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.688
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.1879
_exptl_crystal_size_mid          0.0820
_exptl_crystal_size_min          0.0185
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18958
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.420
_diffrn_reflns_theta_min         3.926
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   40.00   86.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254 -125.0000   60.0000 46

#__ type_ start__ end____ width___ exp.time_
  2 omega   22.00   56.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000  -30.0000 34

#__ type_ start__ end____ width___ exp.time_
  3 omega    1.00   47.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -57.0000 -180.0000 46

#__ type_ start__ end____ width___ exp.time_
  4 omega   17.00   67.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -99.0000  150.0000 50

#__ type_ start__ end____ width___ exp.time_
  5 omega  -31.00   47.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -57.0000  -30.0000 78

#__ type_ start__ end____ width___ exp.time_
  6 omega   58.00   91.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   19.0000 -150.0000 33

#__ type_ start__ end____ width___ exp.time_
  7 omega   61.00   87.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega    7.00   52.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   19.0000 -150.0000 45

#__ type_ start__ end____ width___ exp.time_
  9 omega  -21.00   38.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -57.0000   60.0000 59

#__ type_ start__ end____ width___ exp.time_
 10 omega   50.00   83.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254 -125.0000  -90.0000 33

#__ type_ start__ end____ width___ exp.time_
 11 omega  -35.00   64.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -19.0000 -180.0000 99

#__ type_ start__ end____ width___ exp.time_
 12 omega   70.00  106.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000   60.0000 36

#__ type_ start__ end____ width___ exp.time_
 13 omega   70.00   99.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  -60.0000 29

#__ type_ start__ end____ width___ exp.time_
 14 omega   60.00   97.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  150.0000 37

#__ type_ start__ end____ width___ exp.time_
 15 omega   75.00  114.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  150.0000 39

#__ type_ start__ end____ width___ exp.time_
 16 omega   64.00   90.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 17 omega   40.00   82.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  150.0000 42

#__ type_ start__ end____ width___ exp.time_
 18 omega   38.00  101.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -21.0000   99.0907 63

#__ type_ start__ end____ width___ exp.time_
 19 omega   39.00   65.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 20 omega   51.00   77.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 21 omega   81.00  108.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
 22 omega   48.00   79.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -180.0000 31

#__ type_ start__ end____ width___ exp.time_
 23 omega   69.00  103.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000    5.0000  -84.9206 34

#__ type_ start__ end____ width___ exp.time_
 24 omega   86.00  115.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -90.0000 29

#__ type_ start__ end____ width___ exp.time_
 25 omega   88.00  145.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  150.0000 57

#__ type_ start__ end____ width___ exp.time_
 26 omega   49.00   76.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
 27 omega  129.00  177.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000   30.0000 48

#__ type_ start__ end____ width___ exp.time_
 28 omega   40.00   66.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 29 omega   82.00  108.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 30 omega   41.00   71.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -90.0000 30

#__ type_ start__ end____ width___ exp.time_
 31 omega   47.00   98.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   30.0000 51

#__ type_ start__ end____ width___ exp.time_
 32 omega  116.00  175.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   90.0000 59

#__ type_ start__ end____ width___ exp.time_
 33 omega   51.00   77.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 34 omega   79.00  123.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -90.0000 44

#__ type_ start__ end____ width___ exp.time_
 35 omega   95.00  122.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
 36 omega   63.00   89.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 37 omega  123.00  164.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000 -180.0000 41

#__ type_ start__ end____ width___ exp.time_
 38 omega   41.00   93.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  120.0000 52

#__ type_ start__ end____ width___ exp.time_
 39 omega   91.00  142.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000    0.0000 51

#__ type_ start__ end____ width___ exp.time_
 40 omega   77.00  115.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -180.0000 38

#__ type_ start__ end____ width___ exp.time_
 41 omega   45.00   83.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   60.0000 38

#__ type_ start__ end____ width___ exp.time_
 42 omega   54.00  122.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  150.0000 68

#__ type_ start__ end____ width___ exp.time_
 43 omega   66.00  118.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000   30.0000 52

#__ type_ start__ end____ width___ exp.time_
 44 omega  137.00  163.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 45 omega   67.00  114.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  -90.0000 47

#__ type_ start__ end____ width___ exp.time_
 46 omega   56.00   82.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 47 omega   40.00   84.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -34.0000  156.0762 44

#__ type_ start__ end____ width___ exp.time_
 48 omega  119.00  167.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000    5.0000  -84.9206 48

#__ type_ start__ end____ width___ exp.time_
 49 omega  106.00  158.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -30.0000 52

#__ type_ start__ end____ width___ exp.time_
 50 omega   75.00  101.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 51 omega   64.00  112.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -102.0000  -61.7027 48
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_orient_matrix_UB_11      0.0203005000
_diffrn_orient_matrix_UB_12      0.0153063000
_diffrn_orient_matrix_UB_13      -0.1088095000
_diffrn_orient_matrix_UB_21      0.0518888000
_diffrn_orient_matrix_UB_22      0.1053139000
_diffrn_orient_matrix_UB_23      -0.0036263000
_diffrn_orient_matrix_UB_31      0.1336686000
_diffrn_orient_matrix_UB_32      -0.0859713000
_diffrn_orient_matrix_UB_33      0.0113746000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6679
_reflns_number_total             7109
_reflns_odcompleteness_completeness 96.08
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.014
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         7109
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0301
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0484P)²+0.7427P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0811
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C101(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C24(H24), C25(H25), C33(H33), C34(H34), C35(H35),
 C36(H36), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C52(H52), C53(H53),
  C54(H54), C55(H55), C56(H56), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.37414(2) 0.26045(2) 0.30986(2) 0.01667(6) Uani 1 1 d . . . . .
H1 H 0.479(2) 0.143(2) 0.4050(19) 0.021(6) Uiso 1 1 d . . . . .
S1 S 0.55343(5) 0.34325(4) 0.25400(4) 0.02100(11) Uani 1 1 d . . . . .
S2 S 0.30773(5) 0.39108(5) 0.42211(4) 0.02718(12) Uani 1 1 d . . . . .
P1 P 0.42533(5) 0.15162(4) 0.18999(4) 0.01632(11) Uani 1 1 d . . . . .
O1 O 0.15491(17) 0.1726(2) 0.39274(14) 0.0396(4) Uani 1 1 d . . . . .
O11 O 0.14029(15) 0.40892(14) 0.19033(12) 0.0253(3) Uani 1 1 d . . . . .
O12 O 0.29863(15) 0.49739(14) 0.17063(12) 0.0262(3) Uani 1 1 d . . . . .
N11 N 0.51560(18) 0.23601(19) 0.51381(13) 0.0261(4) Uani 1 1 d . . . . .
N13 N 0.4276(2) 0.3965(2) 0.57101(15) 0.0335(5) Uani 1 1 d . . . . .
N21 N 0.67667(17) 0.15739(16) 0.38952(13) 0.0222(4) Uani 1 1 d . . . . .
N23 N 0.80041(18) 0.24442(18) 0.29194(14) 0.0261(4) Uani 1 1 d . . . . .
C1 C 0.2391(2) 0.2057(2) 0.35718(16) 0.0253(5) Uani 1 1 d . . . . .
C12 C 0.4214(2) 0.3377(2) 0.50328(16) 0.0257(5) Uani 1 1 d . . . . .
C14 C 0.5287(3) 0.3298(3) 0.62581(19) 0.0428(7) Uani 1 1 d . . . . .
H14 H 0.5543 0.3495 0.6771 0.051 Uiso 1 1 calc R . . . .
C15 C 0.5821(3) 0.2318(3) 0.59060(17) 0.0376(6) Uani 1 1 d . . . . .
H15 H 0.6521 0.1709 0.6135 0.045 Uiso 1 1 calc R . . . .
C16 C 0.3392(3) 0.5090(3) 0.5851(2) 0.0428(7) Uani 1 1 d . . . . .
H16A H 0.3244 0.5630 0.5249 0.064 Uiso 1 1 calc GR . . . .
H16B H 0.3736 0.5423 0.6261 0.064 Uiso 1 1 calc GR . . . .
H16C H 0.2613 0.4960 0.6135 0.064 Uiso 1 1 calc GR . . . .
C22 C 0.67925(19) 0.24474(19) 0.31333(15) 0.0200(4) Uani 1 1 d . . . . .
C24 C 0.8756(2) 0.1535(2) 0.35624(19) 0.0320(5) Uani 1 1 d . . . . .
H24 H 0.9626 0.1337 0.3577 0.038 Uiso 1 1 calc R . . . .
C25 C 0.7993(2) 0.0998(2) 0.41564(18) 0.0298(5) Uani 1 1 d . . . . .
H25 H 0.8240 0.0354 0.4656 0.036 Uiso 1 1 calc R . . . .
C26 C 0.8435(2) 0.3285(3) 0.21643(19) 0.0347(6) Uani 1 1 d . . . . .
H26A H 0.8091 0.3321 0.1578 0.052 Uiso 1 1 calc GR . . . .
H26B H 0.9336 0.3031 0.2095 0.052 Uiso 1 1 calc GR . . . .
H26C H 0.8161 0.4058 0.2322 0.052 Uiso 1 1 calc GR . . . .
C31 C 0.1043(2) 0.5185(2) 0.12937(16) 0.0245(4) Uani 1 1 d . . . . .
C32 C 0.2003(2) 0.5705(2) 0.11726(16) 0.0241(4) Uani 1 1 d . . . . .
C33 C 0.1922(2) 0.6802(2) 0.05925(18) 0.0300(5) Uani 1 1 d . . . . .
H33 H 0.2583 0.7137 0.0502 0.036 Uiso 1 1 calc R . . . .
C34 C 0.0786(3) 0.7382(2) 0.01481(18) 0.0329(5) Uani 1 1 d . . . . .
H34 H 0.0681 0.8129 -0.0242 0.039 Uiso 1 1 calc R . . . .
C35 C -0.0179(2) 0.6863(2) 0.02806(19) 0.0348(6) Uani 1 1 d . . . . .
H35 H -0.0920 0.7270 -0.0025 0.042 Uiso 1 1 calc R . . . .
C36 C -0.0077(2) 0.5750(2) 0.08576(19) 0.0336(5) Uani 1 1 d . . . . .
H36 H -0.0729 0.5405 0.0945 0.040 Uiso 1 1 calc R . . . .
C41 C 0.58573(19) 0.05092(18) 0.19210(16) 0.0207(4) Uani 1 1 d . . . . .
C42 C 0.6705(2) 0.0507(2) 0.11325(18) 0.0276(5) Uani 1 1 d . . . . .
H42 H 0.6464 0.1031 0.0563 0.033 Uiso 1 1 calc R . . . .
C43 C 0.7915(2) -0.0278(2) 0.1197(2) 0.0359(6) Uani 1 1 d . . . . .
H43 H 0.8483 -0.0269 0.0672 0.043 Uiso 1 1 calc R . . . .
C44 C 0.8273(2) -0.1071(2) 0.2037(2) 0.0372(6) Uani 1 1 d . . . . .
H44 H 0.9077 -0.1601 0.2075 0.045 Uiso 1 1 calc R . . . .
C45 C 0.7435(2) -0.1076(2) 0.2826(2) 0.0346(6) Uani 1 1 d . . . . .
H45 H 0.7678 -0.1607 0.3392 0.042 Uiso 1 1 calc R . . . .
C46 C 0.6231(2) -0.0288(2) 0.27716(18) 0.0278(5) Uani 1 1 d . . . . .
H46 H 0.5672 -0.0291 0.3302 0.033 Uiso 1 1 calc R . . . .
C51 C 0.3281(2) 0.05371(18) 0.18978(14) 0.0191(4) Uani 1 1 d . . . . .
C52 C 0.1976(2) 0.1018(2) 0.19099(16) 0.0232(4) Uani 1 1 d . . . . .
H52 H 0.1615 0.1805 0.1966 0.028 Uiso 1 1 calc R . . . .
C53 C 0.1213(2) 0.0329(2) 0.18390(17) 0.0276(5) Uani 1 1 d . . . . .
H53 H 0.0345 0.0658 0.1848 0.033 Uiso 1 1 calc R . . . .
C54 C 0.1736(2) -0.0844(2) 0.17554(18) 0.0303(5) Uani 1 1 d . . . . .
H54 H 0.1223 -0.1305 0.1711 0.036 Uiso 1 1 calc R . . . .
C55 C 0.3039(2) -0.1327(2) 0.17379(18) 0.0296(5) Uani 1 1 d . . . . .
H55 H 0.3397 -0.2113 0.1679 0.035 Uiso 1 1 calc R . . . .
C56 C 0.3801(2) -0.0643(2) 0.18081(17) 0.0248(4) Uani 1 1 d . . . . .
H56 H 0.4669 -0.0973 0.1795 0.030 Uiso 1 1 calc R . . . .
C61 C 0.41439(19) 0.23239(18) 0.06499(15) 0.0188(4) Uani 1 1 d . . . . .
C62 C 0.4630(2) 0.3285(2) 0.03549(17) 0.0278(5) Uani 1 1 d . . . . .
H62 H 0.5024 0.3503 0.0785 0.033 Uiso 1 1 calc R . . . .
C63 C 0.4534(3) 0.3925(2) -0.05757(17) 0.0318(5) Uani 1 1 d . . . . .
H63 H 0.4871 0.4561 -0.0765 0.038 Uiso 1 1 calc R . . . .
C64 C 0.3939(2) 0.3620(2) -0.12225(16) 0.0277(5) Uani 1 1 d . . . . .
H64 H 0.3848 0.4065 -0.1838 0.033 Uiso 1 1 calc R . . . .
C65 C 0.3481(2) 0.2648(2) -0.09451(17) 0.0287(5) Uani 1 1 d . . . . .
H65 H 0.3102 0.2425 -0.1382 0.034 Uiso 1 1 calc R . . . .
C66 C 0.3583(2) 0.1999(2) -0.00144(16) 0.0245(4) Uani 1 1 d . . . . .
H66 H 0.3275 0.1344 0.0165 0.029 Uiso 1 1 calc R . . . .
B1 B 0.5586(2) 0.1403(2) 0.45125(18) 0.0245(5) Uani 1 1 d . . . . .
H2 H 0.583(3) 0.053(2) 0.500(2) 0.025(7) Uiso 1 1 d . . . . .
B11 B 0.2623(2) 0.3950(2) 0.21673(17) 0.0213(5) Uani 1 1 d . . . . .
Cl11 Cl 0.06525(10) 0.77255(11) 0.40334(8) 0.0728(3) Uani 1 1 d . . . . .
Cl12 Cl -0.01094(9) 0.59097(8) 0.34425(6) 0.0564(2) Uani 1 1 d . . . . .
C101 C 0.0173(3) 0.6432(3) 0.4409(2) 0.0488(7) Uani 1 1 d . . . . .
H10A H -0.0588 0.6597 0.4816 0.059 Uiso 1 1 calc R . . . .
H10B H 0.0819 0.5821 0.4778 0.059 Uiso 1 1 calc R . . . .


_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 H1 1.94(3) . ?
Ru1 S1 2.4798(5) . ?
Ru1 S2 2.4168(6) . ?
Ru1 P1 2.3249(5) . ?
Ru1 C1 1.829(2) . ?
Ru1 B11 2.047(2) . ?
S1 C22 1.714(2) . ?
S2 C12 1.711(2) . ?
P1 C41 1.833(2) . ?
P1 C51 1.837(2) . ?
P1 C61 1.849(2) . ?
O1 C1 1.154(3) . ?
O11 C31 1.385(3) . ?
O11 B11 1.413(3) . ?
O12 C32 1.374(3) . ?
O12 B11 1.416(3) . ?
N11 C12 1.343(3) . ?
N11 C15 1.394(3) . ?
N11 B1 1.555(3) . ?
N13 C12 1.354(3) . ?
N13 C14 1.388(4) . ?
N13 C16 1.457(4) . ?
N21 C22 1.346(3) . ?
N21 C25 1.390(3) . ?
N21 B1 1.544(3) . ?
N23 C22 1.353(3) . ?
N23 C24 1.392(3) . ?
N23 C26 1.458(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.336(4) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C24 H24 0.9300 . ?
C24 C25 1.341(4) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C31 C32 1.377(3) . ?
C31 C36 1.381(3) . ?
C32 C33 1.381(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.403(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.381(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.391(4) . ?
C36 H36 0.9300 . ?
C41 C42 1.393(3) . ?
C41 C46 1.398(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.395(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.382(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.387(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.390(3) . ?
C46 H46 0.9300 . ?
C51 C52 1.397(3) . ?
C51 C56 1.395(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.388(3) . ?
C53 H53 0.9300 . ?
C53 C54 1.385(4) . ?
C54 H54 0.9300 . ?
C54 C55 1.395(4) . ?
C55 H55 0.9300 . ?
C55 C56 1.383(3) . ?
C56 H56 0.9300 . ?
C61 C62 1.390(3) . ?
C61 C66 1.393(3) . ?
C62 H62 0.9300 . ?
C62 C63 1.390(3) . ?
C63 H63 0.9300 . ?
C63 C64 1.384(4) . ?
C64 H64 0.9300 . ?
C64 C65 1.380(4) . ?
C65 H65 0.9300 . ?
C65 C66 1.394(3) . ?
C66 H66 0.9300 . ?
B1 H1 1.17(3) . ?
B1 H2 1.10(3) . ?
Cl11 C101 1.755(4) . ?
Cl12 C101 1.757(3) . ?
C101 H10A 0.9700 . ?
C101 H10B 0.9700 . ?

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
S1 Ru1 H1 88.9(8) . . ?
S2 Ru1 H1 88.9(8) . . ?
S2 Ru1 S1 89.41(2) . . ?
P1 Ru1 H1 97.3(8) . . ?
P1 Ru1 S1 90.258(18) . . ?
P1 Ru1 S2 173.790(19) . . ?
C1 Ru1 H1 90.8(8) . . ?
C1 Ru1 S1 176.09(7) . . ?
C1 Ru1 S2 86.69(7) . . ?
C1 Ru1 P1 93.65(7) . . ?
C1 Ru1 B11 90.10(10) . . ?
B11 Ru1 H1 175.0(8) . . ?
B11 Ru1 S1 89.91(7) . . ?
B11 Ru1 S2 86.28(7) . . ?
B11 Ru1 P1 87.52(7) . . ?
C22 S1 Ru1 105.38(8) . . ?
C12 S2 Ru1 104.52(8) . . ?
C41 P1 Ru1 114.01(7) . . ?
C41 P1 C51 103.25(10) . . ?
C41 P1 C61 103.04(10) . . ?
C51 P1 Ru1 115.89(7) . . ?
C51 P1 C61 99.67(10) . . ?
C61 P1 Ru1 118.72(7) . . ?
C31 O11 B11 106.32(18) . . ?
C32 O12 B11 106.47(17) . . ?
C12 N11 C15 107.5(2) . . ?
C12 N11 B1 129.95(19) . . ?
C15 N11 B1 122.4(2) . . ?
C12 N13 C14 108.7(2) . . ?
C12 N13 C16 124.9(2) . . ?
C14 N13 C16 126.3(2) . . ?
C22 N21 C25 108.38(19) . . ?
C22 N21 B1 126.09(18) . . ?
C25 N21 B1 124.30(19) . . ?
C22 N23 C24 108.5(2) . . ?
C22 N23 C26 125.4(2) . . ?
C24 N23 C26 126.1(2) . . ?
O1 C1 Ru1 175.5(2) . . ?
N11 C12 S2 129.03(18) . . ?
N11 C12 N13 108.2(2) . . ?
N13 C12 S2 122.7(2) . . ?
N13 C14 H14 126.6 . . ?
C15 C14 N13 106.7(2) . . ?
C15 C14 H14 126.6 . . ?
N11 C15 H15 125.6 . . ?
C14 C15 N11 108.8(2) . . ?
C14 C15 H15 125.6 . . ?
N13 C16 H16A 109.5 . . ?
N13 C16 H16B 109.5 . . ?
N13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N21 C22 S1 127.27(16) . . ?
N21 C22 N23 107.89(19) . . ?
N23 C22 S1 124.81(17) . . ?
N23 C24 H24 126.4 . . ?
C25 C24 N23 107.2(2) . . ?
C25 C24 H24 126.4 . . ?
N21 C25 H25 126.0 . . ?
C24 C25 N21 108.0(2) . . ?
C24 C25 H25 126.0 . . ?
N23 C26 H26A 109.5 . . ?
N23 C26 H26B 109.5 . . ?
N23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C31 O11 109.16(19) . . ?
C32 C31 C36 121.6(2) . . ?
C36 C31 O11 129.2(2) . . ?
O12 C32 C31 109.68(19) . . ?
O12 C32 C33 127.9(2) . . ?
C31 C32 C33 122.5(2) . . ?
C32 C33 H33 121.9 . . ?
C32 C33 C34 116.2(2) . . ?
C34 C33 H33 121.9 . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 121.1(2) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 119.0 . . ?
C34 C35 C36 122.0(2) . . ?
C36 C35 H35 119.0 . . ?
C31 C36 C35 116.6(2) . . ?
C31 C36 H36 121.7 . . ?
C35 C36 H36 121.7 . . ?
C42 C41 P1 122.93(17) . . ?
C42 C41 C46 119.3(2) . . ?
C46 C41 P1 117.77(17) . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.1(2) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.2(3) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.1(2) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.1(2) . . ?
C46 C45 H45 119.9 . . ?
C41 C46 H46 119.9 . . ?
C45 C46 C41 120.2(2) . . ?
C45 C46 H46 119.9 . . ?
C52 C51 P1 118.71(16) . . ?
C56 C51 P1 122.36(16) . . ?
C56 C51 C52 118.73(19) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.5(2) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 H53 119.8 . . ?
C54 C53 C52 120.5(2) . . ?
C54 C53 H53 119.8 . . ?
C53 C54 H54 120.3 . . ?
C53 C54 C55 119.4(2) . . ?
C55 C54 H54 120.3 . . ?
C54 C55 H55 119.9 . . ?
C56 C55 C54 120.3(2) . . ?
C56 C55 H55 119.9 . . ?
C51 C56 H56 119.6 . . ?
C55 C56 C51 120.7(2) . . ?
C55 C56 H56 119.6 . . ?
C62 C61 P1 119.66(17) . . ?
C62 C61 C66 118.4(2) . . ?
C66 C61 P1 121.90(17) . . ?
C61 C62 H62 119.6 . . ?
C61 C62 C63 120.8(2) . . ?
C63 C62 H62 119.6 . . ?
C62 C63 H63 119.8 . . ?
C64 C63 C62 120.3(2) . . ?
C64 C63 H63 119.8 . . ?
C63 C64 H64 120.3 . . ?
C65 C64 C63 119.4(2) . . ?
C65 C64 H64 120.3 . . ?
C64 C65 H65 119.8 . . ?
C64 C65 C66 120.4(2) . . ?
C66 C65 H65 119.8 . . ?
C61 C66 C65 120.6(2) . . ?
C61 C66 H66 119.7 . . ?
C65 C66 H66 119.7 . . ?
H1 B1 H2 107.5(19) . . ?
N11 B1 H1 112.4(13) . . ?
N11 B1 H2 107.2(15) . . ?
N21 B1 H1 111.7(13) . . ?
N21 B1 N11 108.56(18) . . ?
N21 B1 H2 109.3(14) . . ?
O11 B11 Ru1 129.53(17) . . ?
O11 B11 O12 108.37(19) . . ?
O12 B11 Ru1 122.02(16) . . ?
Cl11 C101 Cl12 111.72(17) . . ?
Cl11 C101 H10A 109.3 . . ?
Cl11 C101 H10B 109.3 . . ?
Cl12 C101 H10A 109.3 . . ?
Cl12 C101 H10B 109.3 . . ?
H10A C101 H10B 107.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_KMAb144
_database_code_depnum_ccdc_archive 'CCDC 1539734'
_audit_update_record             
;
2017-03-23 deposited with the CCDC.
2017-10-18 downloaded from the CCDC.
;
_audit_creation_date             2017-03-14
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'xcalibur in C:\Users\Kathy\Docu At 12:48 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                   19.9088(5)
_cell_length_b                   15.9847(4)
_cell_length_c                   20.7366(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6599.14(16)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a '
_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
-x+1/2,-y,z+1/2
x+1/2,y,-z+1/2
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,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 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Se -0.0929 2.2259 17.0006 2.4098 5.8196 0.2726 3.9731 15.2372 4.3543 43.8163
2.8409 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ru -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928
5.3787 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            8

# Given Formula = C33 H32 B1 N4 O1 P1 Ru1 S2 Se1 
# Dc =      1.58 Fooo =   3168.00 Mu =     17.87 M =    786.59
# Found Formula = C33 H32 B1 N4 O1 P1 Ru1 S2 Se1 
# Dc =      1.58 FOOO =   3168.00 Mu =     17.87 M =    786.59

_chemical_formula_sum            'C33 H32 B N4 O P Ru S2 Se'
_chemical_formula_moiety         'C33 H32 B N4 O P Ru S2 Se'
_chemical_compound_source        ?
_chemical_formula_weight         786.59


_cell_measurement_reflns_used    12887
_cell_measurement_theta_min      4
_cell_measurement_theta_max      29
_cell_measurement_temperature    150

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.046
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_max          0.264

_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             3168
_exptl_absorpt_coefficient_mu    1.787

# Sheldrick geometric approximatio 0.76 0.92 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.92
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_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            64855
_reflns_number_total             8888
_diffrn_reflns_av_R_equivalents  0.064
_diffrn_reflns_av_sigmaI/netI    0.0884
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 8888 
# Theoretical number of reflections is about 19371 


_diffrn_reflns_theta_min         3.269
_diffrn_reflns_theta_max         30.070
_diffrn_measured_fraction_theta_max 0.918

_diffrn_reflns_theta_full        27.480
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       28
_reflns_limit_h_min              0
_reflns_limit_h_max              27
_reflns_limit_k_min              0
_reflns_limit_k_max              22
_reflns_limit_l_min              0
_reflns_limit_l_max              28

_oxford_diffrn_Wilson_B_factor   1.62
_oxford_diffrn_Wilson_scale      7.15

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

_refine_diff_density_min         -1.57
_refine_diff_density_max         1.62


# 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         8888
_refine_ls_number_restraints     0
_refine_ls_number_parameters     403
_oxford_refine_ls_R_factor_ref   0.0836
_refine_ls_wR_factor_ref         0.1044
_refine_ls_goodness_of_fit_ref   1.0092
_refine_ls_shift/su_max          0.0006481
_refine_ls_shift/su_mean         0.0000230


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        8888
_refine_ls_R_factor_all          0.0836
_refine_ls_wR_factor_all         0.1044

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6297
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_gt          0.0805

# 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    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 116. 144. 74.5 17.6 
;

# 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
Ru1 Ru 0.373728(18) 0.33052(2) 0.328307(17) 0.0191 1.0000 Uani . . . . . .
B1 B 0.3123(3) 0.1801(4) 0.3102(3) 0.0273 1.0000 Uani . . . . . .
Se1 Se 0.41763(3) 0.47781(3) 0.31557(2) 0.0278 1.0000 Uani . . . . . .
S1 S 0.43602(6) 0.28785(8) 0.23361(6) 0.0256 1.0000 Uani . . . . . .
S2 S 0.27768(6) 0.36892(8) 0.25955(6) 0.0271 1.0000 Uani . . . . . .
P1 P 0.31428(6) 0.36133(8) 0.42239(6) 0.0212 1.0000 Uani . . . . . .
N1 N 0.4177(2) 0.1443(3) 0.1653(2) 0.0283 1.0000 Uani . . . . . .
N2 N 0.3508(2) 0.1534(2) 0.2485(2) 0.0257 1.0000 Uani . . . . . .
N3 N 0.2414(2) 0.2109(3) 0.2938(2) 0.0284 1.0000 Uani . . . . . .
N4 N 0.1597(2) 0.2835(3) 0.2514(2) 0.0328 1.0000 Uani . . . . . .
O1 O 0.49779(19) 0.2983(2) 0.40230(18) 0.0319 1.0000 Uani . . . . . .
C1 C 0.4514(3) 0.3098(3) 0.3753(2) 0.0284 1.0000 Uani . . . . . .
C2 C 0.4278(3) 0.5111(3) 0.2268(2) 0.0285 1.0000 Uani . . . . . .
C3 C 0.3756(3) 0.5144(3) 0.1830(3) 0.0397 1.0000 Uani . . . . . .
C4 C 0.3829(4) 0.5523(4) 0.1233(3) 0.0538 1.0000 Uani . . . . . .
C5 C 0.4432(4) 0.5898(4) 0.1076(3) 0.0547 1.0000 Uani . . . . . .
C6 C 0.4954(3) 0.5888(4) 0.1512(3) 0.0476 1.0000 Uani . . . . . .
C7 C 0.4885(3) 0.5477(4) 0.2090(3) 0.0389 1.0000 Uani . . . . . .
C11 C 0.4003(2) 0.1922(3) 0.2164(2) 0.0241 1.0000 Uani . . . . . .
C12 C 0.3777(3) 0.0729(3) 0.1657(3) 0.0328 1.0000 Uani . . . . . .
C13 C 0.3371(3) 0.0790(3) 0.2166(3) 0.0329 1.0000 Uani . . . . . .
C14 C 0.4693(3) 0.1635(4) 0.1188(2) 0.0327 1.0000 Uani . . . . . .
C15 C 0.2251(2) 0.2857(3) 0.2686(2) 0.0255 1.0000 Uani . . . . . .
C16 C 0.1841(3) 0.1611(4) 0.2932(3) 0.0422 1.0000 Uani . . . . . .
C17 C 0.1343(3) 0.2051(4) 0.2671(3) 0.0444 1.0000 Uani . . . . . .
C18 C 0.1225(3) 0.3509(4) 0.2215(3) 0.0442 1.0000 Uani . . . . . .
C21 C 0.3331(2) 0.4592(3) 0.4655(2) 0.0243 1.0000 Uani . . . . . .
C22 C 0.2851(3) 0.5095(4) 0.4939(3) 0.0388 1.0000 Uani . . . . . .
C23 C 0.3034(3) 0.5814(4) 0.5271(3) 0.0462 1.0000 Uani . . . . . .
C24 C 0.3696(3) 0.6038(3) 0.5313(3) 0.0344 1.0000 Uani . . . . . .
C25 C 0.4177(3) 0.5548(3) 0.5038(3) 0.0330 1.0000 Uani . . . . . .
C26 C 0.3996(3) 0.4826(3) 0.4705(3) 0.0301 1.0000 Uani . . . . . .
C31 C 0.3262(2) 0.2863(3) 0.4882(2) 0.0259 1.0000 Uani . . . . . .
C32 C 0.3636(3) 0.2128(3) 0.4813(2) 0.0306 1.0000 Uani . . . . . .
C33 C 0.3726(3) 0.1594(3) 0.5325(3) 0.0359 1.0000 Uani . . . . . .
C34 C 0.3436(3) 0.1753(4) 0.5916(3) 0.0392 1.0000 Uani . . . . . .
C35 C 0.3045(3) 0.2463(4) 0.5990(3) 0.0375 1.0000 Uani . . . . . .
C36 C 0.2966(3) 0.3016(3) 0.5480(2) 0.0314 1.0000 Uani . . . . . .
C41 C 0.2228(2) 0.3636(3) 0.4150(2) 0.0270 1.0000 Uani . . . . . .
C42 C 0.1831(3) 0.2965(4) 0.4337(3) 0.0362 1.0000 Uani . . . . . .
C43 C 0.1135(3) 0.3009(5) 0.4257(3) 0.0515 1.0000 Uani . . . . . .
C44 C 0.0839(3) 0.3695(5) 0.3993(3) 0.0538 1.0000 Uani . . . . . .
C45 C 0.1234(3) 0.4363(4) 0.3790(3) 0.0470 1.0000 Uani . . . . . .
C46 C 0.1923(3) 0.4327(4) 0.3862(3) 0.0350 1.0000 Uani . . . . . .
H1 H 0.345(3) 0.227(4) 0.345(3) 0.0500 1.0000 Uiso . . . . . .
H2 H 0.307(3) 0.124(4) 0.346(3) 0.0500 1.0000 Uiso . . . . . .
H31 H 0.3336 0.4899 0.1940 0.0478 1.0000 Uiso . . . . . .
H41 H 0.3467 0.5526 0.0936 0.0644 1.0000 Uiso . . . . . .
H51 H 0.4488 0.6160 0.0668 0.0650 1.0000 Uiso . . . . . .
H61 H 0.5363 0.6165 0.1415 0.0577 1.0000 Uiso . . . . . .
H71 H 0.5258 0.5441 0.2375 0.0466 1.0000 Uiso . . . . . .
H121 H 0.3791 0.0284 0.1355 0.0394 1.0000 Uiso . . . . . .
H131 H 0.3043 0.0391 0.2290 0.0396 1.0000 Uiso . . . . . .
H141 H 0.4717 0.1200 0.0877 0.0391 1.0000 Uiso . . . . . .
H142 H 0.4589 0.2148 0.0980 0.0391 1.0000 Uiso . . . . . .
H143 H 0.5114 0.1684 0.1402 0.0391 1.0000 Uiso . . . . . .
H161 H 0.1812 0.1053 0.3088 0.0506 1.0000 Uiso . . . . . .
H171 H 0.0896 0.1863 0.2605 0.0529 1.0000 Uiso . . . . . .
H181 H 0.1227 0.3983 0.2491 0.0531 1.0000 Uiso . . . . . .
H182 H 0.0774 0.3335 0.2143 0.0531 1.0000 Uiso . . . . . .
H183 H 0.1427 0.3650 0.1815 0.0531 1.0000 Uiso . . . . . .
H221 H 0.2390 0.4948 0.4906 0.0463 1.0000 Uiso . . . . . .
H231 H 0.2698 0.6150 0.5470 0.0555 1.0000 Uiso . . . . . .
H241 H 0.3820 0.6536 0.5534 0.0412 1.0000 Uiso . . . . . .
H251 H 0.4637 0.5699 0.5075 0.0397 1.0000 Uiso . . . . . .
H261 H 0.4335 0.4491 0.4510 0.0362 1.0000 Uiso . . . . . .
H321 H 0.3830 0.1995 0.4408 0.0370 1.0000 Uiso . . . . . .
H331 H 0.3992 0.1107 0.5271 0.0432 1.0000 Uiso . . . . . .
H341 H 0.3503 0.1381 0.6267 0.0470 1.0000 Uiso . . . . . .
H351 H 0.2829 0.2573 0.6390 0.0449 1.0000 Uiso . . . . . .
H361 H 0.2705 0.3507 0.5539 0.0378 1.0000 Uiso . . . . . .
H421 H 0.2031 0.2479 0.4517 0.0434 1.0000 Uiso . . . . . .
H431 H 0.0864 0.2552 0.4390 0.0622 1.0000 Uiso . . . . . .
H441 H 0.0365 0.3718 0.3947 0.0644 1.0000 Uiso . . . . . .
H451 H 0.1030 0.4842 0.3604 0.0564 1.0000 Uiso . . . . . .
H461 H 0.2192 0.4778 0.3714 0.0422 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.4011(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
Ru1 . B1 . 2.723(5) yes
Ru1 . Se1 . 2.5254(6) yes
Ru1 . S1 . 2.4205(12) yes
Ru1 . S2 . 2.4628(13) yes
Ru1 . P1 . 2.3345(13) yes
Ru1 . C1 . 1.856(6) yes
Ru1 . H1 . 1.79(6) no
B1 . N2 . 1.551(7) yes
B1 . N3 . 1.533(7) yes
B1 . H1 . 1.23(6) no
B1 . H2 . 1.17(6) no
Se1 . C2 . 1.927(5) yes
S1 . C11 . 1.724(5) yes
S2 . C15 . 1.703(5) yes
P1 . C21 . 1.840(5) yes
P1 . C31 . 1.832(5) yes
P1 . C41 . 1.829(5) yes
N1 . C11 . 1.353(6) yes
N1 . C12 . 1.392(6) yes
N1 . C14 . 1.441(6) yes
N2 . C11 . 1.342(6) yes
N2 . C13 . 1.387(6) yes
N3 . C15 . 1.344(6) yes
N3 . C16 . 1.390(6) yes
N4 . C15 . 1.352(6) yes
N4 . C17 . 1.390(7) yes
N4 . C18 . 1.447(7) yes
O1 . C1 . 1.097(6) yes
C2 . C3 . 1.382(7) yes
C2 . C7 . 1.392(7) yes
C3 . C4 . 1.385(8) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.381(10) yes
C4 . H41 . 0.949 no
C5 . C6 . 1.379(10) yes
C5 . H51 . 0.951 no
C6 . C7 . 1.374(8) yes
C6 . H61 . 0.949 no
C7 . H71 . 0.951 no
C12 . C13 . 1.333(8) yes
C12 . H121 . 0.949 no
C13 . H131 . 0.949 no
C14 . H141 . 0.950 no
C14 . H142 . 0.950 no
C14 . H143 . 0.950 no
C16 . C17 . 1.330(9) yes
C16 . H161 . 0.950 no
C17 . H171 . 0.949 no
C18 . H181 . 0.950 no
C18 . H182 . 0.950 no
C18 . H183 . 0.950 no
C21 . C22 . 1.382(7) yes
C21 . C26 . 1.379(7) yes
C22 . C23 . 1.388(8) yes
C22 . H221 . 0.951 no
C23 . C24 . 1.369(8) yes
C23 . H231 . 0.951 no
C24 . C25 . 1.363(8) yes
C24 . H241 . 0.950 no
C25 . C26 . 1.394(7) yes
C25 . H251 . 0.950 no
C26 . H261 . 0.950 no
C31 . C32 . 1.399(7) yes
C31 . C36 . 1.395(7) yes
C32 . C33 . 1.373(7) yes
C32 . H321 . 0.949 no
C33 . C34 . 1.378(8) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.386(9) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.386(7) yes
C35 . H351 . 0.950 no
C36 . H361 . 0.949 no
C41 . C42 . 1.387(7) yes
C41 . C46 . 1.394(7) yes
C42 . C43 . 1.396(8) yes
C42 . H421 . 0.951 no
C43 . C44 . 1.360(10) yes
C43 . H431 . 0.949 no
C44 . C45 . 1.390(10) yes
C44 . H441 . 0.950 no
C45 . C46 . 1.381(8) yes
C45 . H451 . 0.949 no
C46 . H461 . 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
B1 . Ru1 . Se1 . 164.58(13) yes
B1 . Ru1 . S1 . 82.51(12) yes
Se1 . Ru1 . S1 . 90.03(3) yes
B1 . Ru1 . S2 . 77.95(13) yes
Se1 . Ru1 . S2 . 88.61(3) yes
S1 . Ru1 . S2 . 89.91(4) yes
B1 . Ru1 . P1 . 94.23(12) yes
Se1 . Ru1 . P1 . 93.79(3) yes
S1 . Ru1 . P1 . 175.70(5) yes
S2 . Ru1 . P1 . 92.15(4) yes
B1 . Ru1 . C1 . 106.8(2) yes
Se1 . Ru1 . C1 . 86.17(15) yes
S1 . Ru1 . C1 . 87.06(16) yes
S2 . Ru1 . C1 . 173.96(15) yes
P1 . Ru1 . C1 . 91.23(16) yes
B1 . Ru1 . H1 . 20.8(20) no
Se1 . Ru1 . H1 . 174.6(20) no
S1 . Ru1 . H1 . 93.3(19) no
S2 . Ru1 . H1 . 95.7(19) no
P1 . Ru1 . H1 . 82.8(19) no
C1 . Ru1 . H1 . 89.7(19) no
Ru1 . B1 . N2 . 97.7(3) yes
Ru1 . B1 . N3 . 99.3(3) yes
N2 . B1 . N3 . 111.1(4) yes
N2 . B1 . H1 . 113(3) no
N3 . B1 . H1 . 116(3) no
Ru1 . B1 . H2 . 129(3) no
N2 . B1 . H2 . 111(3) no
N3 . B1 . H2 . 108(3) no
H1 . B1 . H2 . 98(4) no
Ru1 . Se1 . C2 . 113.19(16) yes
Ru1 . S1 . C11 . 101.92(17) yes
Ru1 . S2 . C15 . 102.64(18) yes
Ru1 . P1 . C21 . 118.79(16) yes
Ru1 . P1 . C31 . 114.75(17) yes
C21 . P1 . C31 . 99.7(2) yes
Ru1 . P1 . C41 . 116.05(16) yes
C21 . P1 . C41 . 103.1(2) yes
C31 . P1 . C41 . 101.8(2) yes
C11 . N1 . C12 . 108.1(4) yes
C11 . N1 . C14 . 125.9(4) yes
C12 . N1 . C14 . 126.0(4) yes
B1 . N2 . C11 . 130.2(4) yes
B1 . N2 . C13 . 122.2(4) yes
C11 . N2 . C13 . 107.7(4) yes
B1 . N3 . C15 . 126.4(4) yes
B1 . N3 . C16 . 124.9(4) yes
C15 . N3 . C16 . 108.0(4) yes
C15 . N4 . C17 . 108.1(5) yes
C15 . N4 . C18 . 126.0(5) yes
C17 . N4 . C18 . 125.9(5) yes
Ru1 . C1 . O1 . 178.8(5) yes
Se1 . C2 . C3 . 124.0(4) yes
Se1 . C2 . C7 . 117.4(4) yes
C3 . C2 . C7 . 117.7(5) yes
C2 . C3 . C4 . 121.6(6) yes
C2 . C3 . H31 . 119.2 no
C4 . C3 . H31 . 119.2 no
C3 . C4 . C5 . 119.5(6) yes
C3 . C4 . H41 . 120.2 no
C5 . C4 . H41 . 120.3 no
C4 . C5 . C6 . 119.7(6) yes
C4 . C5 . H51 . 120.2 no
C6 . C5 . H51 . 120.1 no
C5 . C6 . C7 . 120.2(6) yes
C5 . C6 . H61 . 120.2 no
C7 . C6 . H61 . 119.6 no
C2 . C7 . C6 . 121.2(6) yes
C2 . C7 . H71 . 119.2 no
C6 . C7 . H71 . 119.5 no
S1 . C11 . N1 . 123.9(4) yes
S1 . C11 . N2 . 127.6(4) yes
N1 . C11 . N2 . 108.4(4) yes
N1 . C12 . C13 . 107.0(4) yes
N1 . C12 . H121 . 126.4 no
C13 . C12 . H121 . 126.6 no
N2 . C13 . C12 . 108.8(5) yes
N2 . C13 . H131 . 125.6 no
C12 . C13 . H131 . 125.6 no
N1 . C14 . H141 . 109.5 no
N1 . C14 . H142 . 109.4 no
H141 . C14 . H142 . 109.5 no
N1 . C14 . H143 . 109.5 no
H141 . C14 . H143 . 109.4 no
H142 . C14 . H143 . 109.5 no
S2 . C15 . N4 . 125.7(4) yes
S2 . C15 . N3 . 126.1(4) yes
N4 . C15 . N3 . 108.2(4) yes
N3 . C16 . C17 . 108.2(5) yes
N3 . C16 . H161 . 125.8 no
C17 . C16 . H161 . 126.0 no
N4 . C17 . C16 . 107.5(5) yes
N4 . C17 . H171 . 126.2 no
C16 . C17 . H171 . 126.2 no
N4 . C18 . H181 . 109.5 no
N4 . C18 . H182 . 109.4 no
H181 . C18 . H182 . 109.5 no
N4 . C18 . H183 . 109.5 no
H181 . C18 . H183 . 109.5 no
H182 . C18 . H183 . 109.5 no
P1 . C21 . C22 . 124.1(4) yes
P1 . C21 . C26 . 117.6(4) yes
C22 . C21 . C26 . 118.3(5) yes
C21 . C22 . C23 . 120.8(5) yes
C21 . C22 . H221 . 119.6 no
C23 . C22 . H221 . 119.6 no
C22 . C23 . C24 . 120.0(5) yes
C22 . C23 . H231 . 120.0 no
C24 . C23 . H231 . 120.0 no
C23 . C24 . C25 . 120.0(5) yes
C23 . C24 . H241 . 120.0 no
C25 . C24 . H241 . 120.0 no
C24 . C25 . C26 . 120.2(5) yes
C24 . C25 . H251 . 119.9 no
C26 . C25 . H251 . 119.9 no
C25 . C26 . C21 . 120.6(5) yes
C25 . C26 . H261 . 119.7 no
C21 . C26 . H261 . 119.7 no
P1 . C31 . C32 . 122.9(4) yes
P1 . C31 . C36 . 119.6(4) yes
C32 . C31 . C36 . 117.5(5) yes
C31 . C32 . C33 . 120.9(5) yes
C31 . C32 . H321 . 119.6 no
C33 . C32 . H321 . 119.5 no
C32 . C33 . C34 . 121.2(5) yes
C32 . C33 . H331 . 119.4 no
C34 . C33 . H331 . 119.4 no
C33 . C34 . C35 . 119.0(5) yes
C33 . C34 . H341 . 120.6 no
C35 . C34 . H341 . 120.4 no
C34 . C35 . C36 . 120.1(5) yes
C34 . C35 . H351 . 120.1 no
C36 . C35 . H351 . 119.8 no
C31 . C36 . C35 . 121.3(5) yes
C31 . C36 . H361 . 119.3 no
C35 . C36 . H361 . 119.4 no
P1 . C41 . C42 . 121.9(4) yes
P1 . C41 . C46 . 119.0(4) yes
C42 . C41 . C46 . 119.0(5) yes
C41 . C42 . C43 . 119.5(6) yes
C41 . C42 . H421 . 120.3 no
C43 . C42 . H421 . 120.2 no
C42 . C43 . C44 . 121.2(6) yes
C42 . C43 . H431 . 119.4 no
C44 . C43 . H431 . 119.4 no
C43 . C44 . C45 . 119.7(5) yes
C43 . C44 . H441 . 120.2 no
C45 . C44 . H441 . 120.1 no
C44 . C45 . C46 . 119.8(6) yes
C44 . C45 . H451 . 120.1 no
C46 . C45 . H451 . 120.2 no
C41 . C46 . C45 . 120.8(6) yes
C41 . C46 . H461 . 119.7 no
C45 . C46 . H461 . 119.6 no
B1 . H1 . Ru1 . 128(4) no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C22 . H221 . C46 . 120.5 0.951 2.557 3.148(8) yes


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform/Ethyl Acetate'
####################################################################### 
# 
# 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_mks5
_database_code_depnum_ccdc_archive 'CCDC 1535759'
_audit_update_record             
;
2017-03-03 deposited with the CCDC.
2017-10-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H27 B Cl3 N4 O P Ru S2 Si'
_chemical_formula_weight         764.94

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'
Si Si 0.0817 0.0704 '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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.101(5)
_cell_length_b                   10.655(5)
_cell_length_c                   16.973(5)
_cell_angle_alpha                89.448(5)
_cell_angle_beta                 81.499(5)
_cell_angle_gamma                63.321(5)
_cell_volume                     1611.0(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3562
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             772
_exptl_absorpt_coefficient_mu    0.981
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.085
0 1 0 0.040
0 0 1 0.030
0 0 -1 0.045
1 -2 7 0.056
-1 2 -8 0.052
1 -2 -5 0.065
-1 2 0 0.057
-18 -19 2 0.054
-4 -15 1 0.051
4 3 16 0.033
1 8 15 0.023
20 17 -1 0.045

_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

# For a Kappa CCD, set Tmin to 1.0 and 
# Tmax to the ratio of max:min frame scales in scale_all.log 
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ and ω'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33379
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         27.12
_reflns_number_total             7089
_reflns_number_gt                5621
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0293P)²+1.2731P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0021(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7089
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0757
_refine_ls_wR_factor_gt          0.0683
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_restrained_S_all      0.973
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.35437(2) 0.32721(2) 0.212990(12) 0.02469(8) Uani 1 1 d . . .
Cl1 Cl 0.67188(8) -0.00015(8) 0.26690(5) 0.0515(2) Uani 1 1 d . . .
P1 P 0.41438(7) 0.38395(7) 0.33333(4) 0.02787(15) Uani 1 1 d . . .
Si1 Si 0.58119(7) 0.12942(7) 0.17548(4) 0.02985(17) Uani 1 1 d . . .
O1 O 0.2462(3) 0.1175(3) 0.26992(16) 0.0658(7) Uani 1 1 d . . .
C1 C 0.2880(3) 0.1998(3) 0.25260(18) 0.0388(7) Uani 1 1 d . . .
B1 B 0.0781(3) 0.5719(3) 0.21639(19) 0.0334(7) Uani 1 1 d . . .
Cl2 Cl 0.58141(10) -0.01825(9) 0.09630(6) 0.0582(2) Uani 1 1 d . . .
Cl3 Cl 0.76428(7) 0.15272(8) 0.11533(5) 0.04487(19) Uani 1 1 d . . .
S1 S 0.27244(8) 0.29035(8) 0.09017(4) 0.03995(18) Uani 1 1 d . . .
N11 N 0.0105(2) 0.5130(3) 0.16008(14) 0.0378(6) Uani 1 1 d . . .
C11 C 0.0838(3) 0.4007(3) 0.10750(17) 0.0357(6) Uani 1 1 d . . .
N12 N -0.0184(3) 0.3867(3) 0.06980(15) 0.0447(6) Uani 1 1 d . . .
C12 C -0.1427(3) 0.5697(4) 0.1552(2) 0.0507(9) Uani 1 1 d . . .
H12 H -0.2212 0.6492 0.1860 0.061 Uiso 1 1 calc R . .
C13 C -0.1590(3) 0.4923(4) 0.0994(2) 0.0542(9) Uani 1 1 d . . .
H13 H -0.2507 0.5074 0.0830 0.065 Uiso 1 1 calc R . .
C14 C 0.0161(4) 0.2744(4) 0.0102(2) 0.0585(10) Uani 1 1 d . . .
H14A H -0.0764 0.2873 -0.0082 0.088 Uiso 1 1 calc R . .
H14B H 0.0609 0.1833 0.0339 0.088 Uiso 1 1 calc R . .
H14C H 0.0871 0.2769 -0.0351 0.088 Uiso 1 1 calc R . .
S2 S 0.44637(7) 0.47949(7) 0.14270(4) 0.02920(15) Uani 1 1 d . . .
N21 N 0.1438(2) 0.6659(2) 0.17557(13) 0.0324(5) Uani 1 1 d . . .
C21 C 0.2865(3) 0.6348(3) 0.14397(15) 0.0280(5) Uani 1 1 d . . .
N22 N 0.2879(2) 0.7514(2) 0.11363(14) 0.0380(6) Uani 1 1 d . . .
C22 C 0.0562(3) 0.8081(3) 0.16603(18) 0.0432(7) Uani 1 1 d . . .
H22 H -0.0488 0.8595 0.1838 0.052 Uiso 1 1 calc R . .
C23 C 0.1437(3) 0.8600(3) 0.1279(2) 0.0486(8) Uani 1 1 d . . .
H23 H 0.1128 0.9541 0.1132 0.058 Uiso 1 1 calc R . .
C24 C 0.4219(3) 0.7599(3) 0.0742(2) 0.0537(9) Uani 1 1 d . . .
H24A H 0.3943 0.8557 0.0576 0.081 Uiso 1 1 calc R . .
H24B H 0.4672 0.6934 0.0271 0.081 Uiso 1 1 calc R . .
H24C H 0.4942 0.7363 0.1112 0.081 Uiso 1 1 calc R . .
C111 C 0.3392(3) 0.5758(3) 0.34942(16) 0.0352(6) Uani 1 1 d . . .
C112 C 0.4294(4) 0.6417(4) 0.3423(2) 0.0588(9) Uani 1 1 d . . .
H112 H 0.5354 0.5871 0.3338 0.071 Uiso 1 1 calc R . .
C113 C 0.3667(5) 0.7880(4) 0.3474(3) 0.0848(15) Uani 1 1 d . . .
H113 H 0.4300 0.8329 0.3420 0.102 Uiso 1 1 calc R . .
C114 C 0.2142(5) 0.8671(4) 0.3602(2) 0.0775(13) Uani 1 1 d . . .
H114 H 0.1720 0.9669 0.3623 0.093 Uiso 1 1 calc R . .
C115 C 0.1229(4) 0.8040(3) 0.3699(2) 0.0578(9) Uani 1 1 d . . .
H115 H 0.0171 0.8596 0.3802 0.069 Uiso 1 1 calc R . .
C116 C 0.1838(3) 0.6587(3) 0.36488(18) 0.0450(7) Uani 1 1 d . . .
H116 H 0.1194 0.6150 0.3720 0.054 Uiso 1 1 calc R . .
C121 C 0.6100(3) 0.3206(3) 0.34650(16) 0.0327(6) Uani 1 1 d . . .
C122 C 0.6613(3) 0.2621(3) 0.41621(18) 0.0435(7) Uani 1 1 d . . .
H122 H 0.5946 0.2502 0.4578 0.052 Uiso 1 1 calc R . .
C123 C 0.8088(4) 0.2211(4) 0.4255(2) 0.0547(9) Uani 1 1 d . . .
H123 H 0.8429 0.1805 0.4731 0.066 Uiso 1 1 calc R . .
C124 C 0.9065(4) 0.2391(4) 0.3659(2) 0.0551(9) Uani 1 1 d . . .
H124 H 1.0069 0.2129 0.3729 0.066 Uiso 1 1 calc R . .
C125 C 0.8578(3) 0.2951(4) 0.2963(2) 0.0487(8) Uani 1 1 d . . .
H125 H 0.9253 0.3062 0.2549 0.058 Uiso 1 1 calc R . .
C126 C 0.7109(3) 0.3356(3) 0.28633(18) 0.0400(7) Uani 1 1 d . . .
H126 H 0.6785 0.3740 0.2379 0.048 Uiso 1 1 calc R . .
C131 C 0.3348(3) 0.3327(3) 0.42480(16) 0.0338(6) Uani 1 1 d . . .
C132 C 0.3545(3) 0.1945(3) 0.42874(18) 0.0434(7) Uani 1 1 d . . .
H132 H 0.4024 0.1307 0.3830 0.052 Uiso 1 1 calc R . .
C133 C 0.3047(4) 0.1496(3) 0.49891(19) 0.0519(8) Uani 1 1 d . . .
H133 H 0.3195 0.0552 0.5010 0.062 Uiso 1 1 calc R . .
C134 C 0.2341(4) 0.2412(4) 0.56528(19) 0.0541(9) Uani 1 1 d . . .
H134 H 0.1986 0.2105 0.6129 0.065 Uiso 1 1 calc R . .
C135 C 0.2149(4) 0.3769(4) 0.5628(2) 0.0593(9) Uani 1 1 d . . .
H135 H 0.1671 0.4399 0.6088 0.071 Uiso 1 1 calc R . .
C136 C 0.2653(3) 0.4224(3) 0.49309(17) 0.0464(8) Uani 1 1 d . . .
H136 H 0.2519 0.5165 0.4921 0.056 Uiso 1 1 calc R . .
H2 H -0.010(3) 0.636(3) 0.2683(16) 0.035(7) Uiso 1 1 d . . .
H1 H 0.170(3) 0.475(3) 0.2464(15) 0.033(7) Uiso 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 C1 1.847(3) . ?
Ru1 Si1 2.3140(10) . ?
Ru1 P1 2.3714(9) . ?
Ru1 S2 2.4307(10) . ?
Ru1 S1 2.4500(10) . ?
Cl1 Si1 2.0967(11) . ?
P1 C121 1.828(3) . ?
P1 C131 1.834(3) . ?
P1 C111 1.839(3) . ?
Si1 Cl2 2.0781(13) . ?
Si1 Cl3 2.0913(12) . ?
O1 C1 1.151(3) . ?
B1 N11 1.538(4) . ?
B1 N21 1.539(4) . ?
S1 C11 1.712(3) . ?
N11 C11 1.344(4) . ?
N11 C12 1.402(3) . ?
C11 N12 1.353(3) . ?
N12 C13 1.379(4) . ?
N12 C14 1.456(4) . ?
C12 C13 1.337(5) . ?
S2 C21 1.714(3) . ?
N21 C21 1.349(3) . ?
N21 C22 1.392(3) . ?
C21 N22 1.346(3) . ?
N22 C23 1.380(4) . ?
N22 C24 1.459(4) . ?
C22 C23 1.331(4) . ?
C111 C112 1.371(4) . ?
C111 C116 1.396(4) . ?
C112 C113 1.393(5) . ?
C113 C114 1.367(6) . ?
C114 C115 1.356(6) . ?
C115 C116 1.383(4) . ?
C121 C126 1.394(4) . ?
C121 C122 1.391(4) . ?
C122 C123 1.386(4) . ?
C123 C124 1.380(5) . ?
C124 C125 1.373(5) . ?
C125 C126 1.384(4) . ?
C131 C136 1.389(4) . ?
C131 C132 1.397(4) . ?
C132 C133 1.389(4) . ?
C133 C134 1.374(5) . ?
C134 C135 1.371(5) . ?
C135 C136 1.387(4) . ?

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
C1 Ru1 Si1 84.36(9) . . ?
C1 Ru1 P1 97.49(10) . . ?
Si1 Ru1 P1 95.73(3) . . ?
C1 Ru1 S2 172.03(10) . . ?
Si1 Ru1 S2 92.22(4) . . ?
P1 Ru1 S2 90.00(3) . . ?
C1 Ru1 S1 84.18(10) . . ?
Si1 Ru1 S1 89.45(4) . . ?
P1 Ru1 S1 174.69(3) . . ?
S2 Ru1 S1 88.60(3) . . ?
C121 P1 C131 102.02(12) . . ?
C121 P1 C111 102.33(13) . . ?
C131 P1 C111 103.90(13) . . ?
C121 P1 Ru1 120.56(9) . . ?
C131 P1 Ru1 115.63(10) . . ?
C111 P1 Ru1 110.39(9) . . ?
Cl2 Si1 Cl3 98.95(5) . . ?
Cl2 Si1 Cl1 99.87(6) . . ?
Cl3 Si1 Cl1 102.83(5) . . ?
Cl2 Si1 Ru1 116.39(5) . . ?
Cl3 Si1 Ru1 119.31(5) . . ?
Cl1 Si1 Ru1 116.30(4) . . ?
O1 C1 Ru1 173.5(3) . . ?
N11 B1 N21 113.5(2) . . ?
C11 S1 Ru1 102.79(10) . . ?
C11 N11 C12 107.6(3) . . ?
C11 N11 B1 127.6(2) . . ?
C12 N11 B1 124.8(3) . . ?
N11 C11 N12 108.1(2) . . ?
N11 C11 S1 127.3(2) . . ?
N12 C11 S1 124.6(2) . . ?
C11 N12 C13 108.8(3) . . ?
C11 N12 C14 124.9(3) . . ?
C13 N12 C14 126.3(3) . . ?
C13 C12 N11 107.9(3) . . ?
C12 C13 N12 107.5(3) . . ?
C21 S2 Ru1 103.07(9) . . ?
C21 N21 C22 107.0(2) . . ?
C21 N21 B1 130.3(2) . . ?
C22 N21 B1 122.7(2) . . ?
N22 C21 N21 108.4(2) . . ?
N22 C21 S2 122.72(19) . . ?
N21 C21 S2 128.9(2) . . ?
C21 N22 C23 108.7(2) . . ?
C21 N22 C24 124.8(2) . . ?
C23 N22 C24 126.5(2) . . ?
C23 C22 N21 108.7(2) . . ?
C22 C23 N22 107.1(3) . . ?
C112 C111 C116 118.4(3) . . ?
C112 C111 P1 122.5(2) . . ?
C116 C111 P1 119.0(2) . . ?
C111 C112 C113 120.4(3) . . ?
C114 C113 C112 120.1(4) . . ?
C115 C114 C113 120.4(3) . . ?
C114 C115 C116 120.1(3) . . ?
C115 C116 C111 120.6(3) . . ?
C126 C121 C122 118.3(3) . . ?
C126 C121 P1 119.5(2) . . ?
C122 C121 P1 122.1(2) . . ?
C123 C122 C121 120.5(3) . . ?
C124 C123 C122 120.4(3) . . ?
C125 C124 C123 119.7(3) . . ?
C124 C125 C126 120.3(3) . . ?
C125 C126 C121 120.7(3) . . ?
C136 C131 C132 117.9(3) . . ?
C136 C131 P1 122.8(2) . . ?
C132 C131 P1 119.1(2) . . ?
C133 C132 C131 120.6(3) . . ?
C134 C133 C132 120.3(3) . . ?
C135 C134 C133 119.9(3) . . ?
C134 C135 C136 120.2(3) . . ?
C131 C136 C135 121.1(3) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.12
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.073
####################################################################### 
# 
# 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_mks23
_database_code_depnum_ccdc_archive 'CCDC 243422'
_audit_update_record             
;
2017-03-03 deposited with the CCDC.
2017-10-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
#=====
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H48 B Cl2 N6 O P Ru S3 Si'
_chemical_formula_weight         942.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.1023 0.0942 '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'
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'
Si Si 0.0817 0.0704 '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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.600(2)
_cell_length_b                   11.370(2)
_cell_length_c                   18.480(4)
_cell_angle_alpha                94.49(3)
_cell_angle_beta                 98.61(3)
_cell_angle_gamma                105.69(3)
_cell_volume                     2103.5(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    25006
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.48

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.121
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             972
_exptl_absorpt_coefficient_mu    0.755
# Absorption correction

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.140
-1 0 0 0.140
0 0 -1 0.080
0 -7 1 0.041
0 5 -1 0.064
0 0 1 0.036
-1 0 4 0.086
1 0 3 0.063
-1 0 -7 0.080


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ' φ and ω scans with CCD '
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0.0
_diffrn_reflns_number            45107
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_sigmaI/netI    0.0714
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         27.59
_reflns_number_total             9678
_reflns_number_gt                6782
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius Collect'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        'X -Seed'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed / POV-Ray'
_computing_publication_material  'Microsoft Office 2000'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0594P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9678
_refine_ls_number_parameters     497
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1089
_refine_ls_wR_factor_gt          0.0938
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.57412(2) 0.69998(2) 0.751141(13) 0.02056(8) Uani 1 1 d . . .
Cl1 Cl 0.08113(10) 0.64633(11) 0.56132(7) 0.0630(3) Uani 1 1 d . . .
P1 P 0.73088(7) 0.81774(7) 0.85062(4) 0.02196(17) Uani 1 1 d . . .
Si1 Si 0.49773(8) 0.51796(8) 0.81072(5) 0.02562(19) Uani 1 1 d . . .
O1 O 0.7489(2) 0.5589(2) 0.69812(13) 0.0386(6) Uani 1 1 d . . .
C1 C 0.6838(3) 0.6150(3) 0.72091(17) 0.0268(7) Uani 1 1 d . . .
B1 B 0.5714(3) 0.8575(3) 0.6335(2) 0.0229(7) Uani 1 1 d . . .
H1 H 0.620(3) 0.830(3) 0.6855(16) 0.021(8) Uiso 1 1 d . . .
Cl2 Cl 0.01398(11) 0.46211(11) 0.65999(8) 0.0722(4) Uani 1 1 d . . .
C2 C 0.3222(3) 0.5061(3) 0.82926(19) 0.0369(8) Uani 1 1 d . . .
H2A H 0.3135 0.5906 0.8361 0.044 Uiso 1 1 calc R . .
H2B H 0.2581 0.4622 0.7844 0.044 Uiso 1 1 calc R . .
C3 C 0.2801(4) 0.4426(4) 0.8946(2) 0.0457(9) Uani 1 1 d . . .
H3A H 0.2953 0.3612 0.8914 0.069 Uiso 1 1 calc R . .
H3B H 0.1853 0.4332 0.8941 0.069 Uiso 1 1 calc R . .
H3C H 0.3325 0.4922 0.9405 0.069 Uiso 1 1 calc R . .
C4 C 0.4814(4) 0.3714(3) 0.7476(2) 0.0394(8) Uani 1 1 d . . .
H4A H 0.4328 0.3769 0.6985 0.047 Uiso 1 1 calc R . .
H4B H 0.5719 0.3691 0.7415 0.047 Uiso 1 1 calc R . .
C5 C 0.4114(5) 0.2505(4) 0.7726(3) 0.0639(13) Uani 1 1 d . . .
H5A H 0.4546 0.2456 0.8226 0.096 Uiso 1 1 calc R . .
H5B H 0.4167 0.1818 0.7388 0.096 Uiso 1 1 calc R . .
H5C H 0.3178 0.2462 0.7726 0.096 Uiso 1 1 calc R . .
C6 C 0.6037(3) 0.4993(3) 0.89918(18) 0.0330(7) Uani 1 1 d . . .
H6A H 0.6402 0.5807 0.9295 0.040 Uiso 1 1 calc R . .
H6B H 0.5455 0.4443 0.9273 0.040 Uiso 1 1 calc R . .
C7 C 0.7197(4) 0.4470(3) 0.8886(2) 0.0441(9) Uani 1 1 d . . .
H7A H 0.6847 0.3603 0.8675 0.066 Uiso 1 1 calc R . .
H7B H 0.7772 0.4538 0.9364 0.066 Uiso 1 1 calc R . .
H7C H 0.7714 0.4937 0.8551 0.066 Uiso 1 1 calc R . .
C8 C 0.0676(4) 0.6191(4) 0.6514(3) 0.0562(11) Uani 1 1 d . . .
H8A H 0.0038 0.6598 0.6684 0.067 Uiso 1 1 calc R . .
H8B H 0.1553 0.6563 0.6836 0.067 Uiso 1 1 calc R . .
S11 S 0.39552(7) 0.58699(7) 0.65111(4) 0.02704(18) Uani 1 1 d . . .
N11 N 0.5286(2) 0.7531(2) 0.56882(13) 0.0232(5) Uani 1 1 d . . .
C11 C 0.4412(3) 0.6433(3) 0.57320(17) 0.0239(6) Uani 1 1 d . . .
N12 N 0.3938(2) 0.5842(2) 0.50407(14) 0.0271(6) Uani 1 1 d . . .
C12 C 0.5357(3) 0.7609(3) 0.49532(17) 0.0278(7) Uani 1 1 d . . .
H12 H 0.5900 0.8281 0.4763 0.033 Uiso 1 1 calc R . .
C13 C 0.4534(3) 0.6580(3) 0.45520(18) 0.0312(7) Uani 1 1 d . . .
H13 H 0.4388 0.6392 0.4031 0.037 Uiso 1 1 calc R . .
C14 C 0.2926(3) 0.4657(3) 0.48467(19) 0.0330(7) Uani 1 1 d . . .
H14A H 0.3020 0.4138 0.5239 0.050 Uiso 1 1 calc R . .
H14B H 0.3038 0.4252 0.4382 0.050 Uiso 1 1 calc R . .
H14C H 0.2040 0.4784 0.4789 0.050 Uiso 1 1 calc R . .
S21 S 0.42364(7) 0.82106(7) 0.78527(4) 0.02707(18) Uani 1 1 d . . .
N21 N 0.4430(2) 0.8907(2) 0.64592(13) 0.0227(5) Uani 1 1 d . . .
C21 C 0.3821(3) 0.8789(3) 0.70556(17) 0.0245(6) Uani 1 1 d . . .
N22 N 0.2726(2) 0.9194(2) 0.69049(14) 0.0257(6) Uani 1 1 d . . .
C22 C 0.3652(3) 0.9332(3) 0.59283(17) 0.0267(7) Uani 1 1 d . . .
H22 H 0.3824 0.9464 0.5447 0.032 Uiso 1 1 calc R . .
C23 C 0.2615(3) 0.9526(3) 0.62068(18) 0.0283(7) Uani 1 1 d . . .
H23 H 0.1937 0.9835 0.5966 0.034 Uiso 1 1 calc R . .
C24 C 0.1839(3) 0.9292(3) 0.74261(19) 0.0334(8) Uani 1 1 d . . .
H24A H 0.1768 0.8616 0.7730 0.050 Uiso 1 1 calc R . .
H24B H 0.0956 0.9243 0.7154 0.050 Uiso 1 1 calc R . .
H24C H 0.2200 1.0081 0.7744 0.050 Uiso 1 1 calc R . .
S31 S 0.86837(8) 0.85934(8) 0.60213(6) 0.0388(2) Uani 1 1 d . . .
N31 N 0.6720(2) 0.9710(2) 0.61492(14) 0.0230(5) Uani 1 1 d . . .
C31 C 0.7992(3) 0.9759(3) 0.60516(17) 0.0272(7) Uani 1 1 d . . .
N32 N 0.8591(2) 1.0947(2) 0.59596(16) 0.0316(6) Uani 1 1 d . . .
C32 C 0.6582(3) 1.0890(3) 0.61387(17) 0.0269(7) Uani 1 1 d . . .
H32 H 0.5807 1.1123 0.6205 0.032 Uiso 1 1 calc R . .
C33 C 0.7723(3) 1.1646(3) 0.60194(19) 0.0321(7) Uani 1 1 d . . .
H33 H 0.7901 1.2502 0.5983 0.038 Uiso 1 1 calc R . .
C34 C 0.9969(3) 1.1408(3) 0.5863(2) 0.0460(10) Uani 1 1 d . . .
H34A H 1.0562 1.1486 0.6336 0.069 Uiso 1 1 calc R . .
H34B H 1.0109 1.2215 0.5685 0.069 Uiso 1 1 calc R . .
H34C H 1.0163 1.0833 0.5502 0.069 Uiso 1 1 calc R . .
C111 C 0.8202(3) 0.9721(3) 0.83038(17) 0.0292(7) Uani 1 1 d . . .
C112 C 0.7458(4) 1.0487(3) 0.80431(19) 0.0387(8) Uani 1 1 d . . .
H112 H 0.6513 1.0198 0.7959 0.046 Uiso 1 1 calc R . .
C113 C 0.8073(4) 1.1663(3) 0.7904(2) 0.0487(10) Uani 1 1 d . . .
H113 H 0.7552 1.2175 0.7726 0.058 Uiso 1 1 calc R . .
C114 C 0.9445(4) 1.2092(4) 0.8026(2) 0.0525(11) Uani 1 1 d . . .
H114 H 0.9871 1.2900 0.7931 0.063 Uiso 1 1 calc R . .
C115 C 1.0190(4) 1.1352(4) 0.8283(2) 0.0532(11) Uani 1 1 d . . .
H115 H 1.1134 1.1648 0.8362 0.064 Uiso 1 1 calc R . .
C116 C 0.9585(3) 1.0175(3) 0.8430(2) 0.0399(9) Uani 1 1 d . . .
H116 H 1.0116 0.9677 0.8618 0.048 Uiso 1 1 calc R . .
C121 C 0.6706(3) 0.8609(3) 0.93418(17) 0.0261(7) Uani 1 1 d . . .
C122 C 0.7416(3) 0.9661(3) 0.98216(18) 0.0334(8) Uani 1 1 d . . .
H122 H 0.8218 1.0173 0.9713 0.040 Uiso 1 1 calc R . .
C123 C 0.6968(3) 0.9969(3) 1.04556(19) 0.0383(8) Uani 1 1 d . . .
H123 H 0.7464 1.0688 1.0782 0.046 Uiso 1 1 calc R . .
C124 C 0.5807(3) 0.9239(3) 1.06141(19) 0.0382(8) Uani 1 1 d . . .
H124 H 0.5498 0.9457 1.1048 0.046 Uiso 1 1 calc R . .
C125 C 0.5087(3) 0.8191(3) 1.01456(18) 0.0341(8) Uani 1 1 d . . .
H125 H 0.4286 0.7684 1.0257 0.041 Uiso 1 1 calc R . .
C126 C 0.5536(3) 0.7880(3) 0.95113(17) 0.0277(7) Uani 1 1 d . . .
H126 H 0.5036 0.7159 0.9189 0.033 Uiso 1 1 calc R . .
C131 C 0.8702(3) 0.7601(3) 0.88782(18) 0.0272(7) Uani 1 1 d . . .
C132 C 0.9035(3) 0.7485(3) 0.96150(19) 0.0336(8) Uani 1 1 d . . .
H132 H 0.8530 0.7708 0.9958 0.040 Uiso 1 1 calc R . .
C133 C 1.0105(3) 0.7043(3) 0.9858(2) 0.0416(9) Uani 1 1 d . . .
H133 H 1.0327 0.6969 1.0367 0.050 Uiso 1 1 calc R . .
C134 C 1.0844(3) 0.6711(4) 0.9369(2) 0.0437(9) Uani 1 1 d . . .
H134 H 1.1572 0.6406 0.9539 0.052 Uiso 1 1 calc R . .
C135 C 1.0525(3) 0.6821(3) 0.8636(2) 0.0381(8) Uani 1 1 d . . .
H135 H 1.1033 0.6589 0.8297 0.046 Uiso 1 1 calc R . .
C136 C 0.9468(3) 0.7269(3) 0.83838(19) 0.0307(7) Uani 1 1 d . . .
H136 H 0.9261 0.7351 0.7875 0.037 Uiso 1 1 calc R . .


_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 C1 1.820(3) . ?
Ru1 P1 2.3303(13) . ?
Ru1 Si1 2.4225(11) . ?
Ru1 S11 2.4324(13) . ?
Ru1 S21 2.4880(10) . ?
Cl1 C8 1.736(5) . ?
P1 C131 1.837(3) . ?
P1 C121 1.839(3) . ?
P1 C111 1.851(3) . ?
Si1 C6 1.901(3) . ?
Si1 C4 1.909(4) . ?
Si1 C2 1.913(3) . ?
O1 C1 1.160(4) . ?
B1 N31 1.534(4) . ?
B1 N11 1.539(4) . ?
B1 N21 1.552(4) . ?
Cl2 C8 1.749(4) . ?
C2 C3 1.517(5) . ?
C4 C5 1.518(5) . ?
C6 C7 1.533(5) . ?
S11 C11 1.704(3) . ?
N11 C11 1.354(4) . ?
N11 C12 1.380(4) . ?
C11 N12 1.352(4) . ?
N12 C13 1.387(4) . ?
N12 C14 1.456(4) . ?
C12 C13 1.341(5) . ?
S21 C21 1.706(3) . ?
N21 C21 1.356(4) . ?
N21 C22 1.387(4) . ?
C21 N22 1.360(4) . ?
N22 C23 1.370(4) . ?
N22 C24 1.461(4) . ?
C22 C23 1.342(4) . ?
S31 C31 1.680(3) . ?
N31 C31 1.373(4) . ?
N31 C32 1.390(4) . ?
C31 N32 1.364(4) . ?
N32 C33 1.379(4) . ?
N32 C34 1.455(4) . ?
C32 C33 1.341(4) . ?
C111 C112 1.392(5) . ?
C111 C116 1.393(4) . ?
C112 C113 1.382(5) . ?
C113 C114 1.381(6) . ?
C114 C115 1.366(6) . ?
C115 C116 1.386(5) . ?
C121 C122 1.390(5) . ?
C121 C126 1.387(4) . ?
C122 C123 1.384(5) . ?
C123 C124 1.372(5) . ?
C124 C125 1.379(5) . ?
C125 C126 1.385(4) . ?
C131 C132 1.380(5) . ?
C131 C136 1.404(4) . ?
C132 C133 1.390(5) . ?
C133 C134 1.376(5) . ?
C134 C135 1.371(5) . ?
C135 C136 1.386(4) . ?

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
C1 Ru1 P1 94.86(10) . . ?
C1 Ru1 Si1 81.98(10) . . ?
P1 Ru1 Si1 97.51(4) . . ?
C1 Ru1 S11 90.65(10) . . ?
P1 Ru1 S11 174.49(3) . . ?
Si1 Ru1 S11 83.03(4) . . ?
C1 Ru1 S21 176.58(10) . . ?
P1 Ru1 S21 86.75(4) . . ?
Si1 Ru1 S21 100.82(3) . . ?
S11 Ru1 S21 87.77(4) . . ?
C131 P1 C121 102.59(14) . . ?
C131 P1 C111 101.37(15) . . ?
C121 P1 C111 100.10(14) . . ?
C131 P1 Ru1 118.55(10) . . ?
C121 P1 Ru1 117.88(10) . . ?
C111 P1 Ru1 113.54(11) . . ?
C6 Si1 C4 103.02(16) . . ?
C6 Si1 C2 108.38(15) . . ?
C4 Si1 C2 105.58(17) . . ?
C6 Si1 Ru1 118.67(11) . . ?
C4 Si1 Ru1 111.36(12) . . ?
C2 Si1 Ru1 108.98(12) . . ?
O1 C1 Ru1 176.4(3) . . ?
N31 B1 N11 111.1(2) . . ?
N31 B1 N21 109.6(2) . . ?
N11 B1 N21 106.2(2) . . ?
C3 C2 Si1 117.8(3) . . ?
C5 C4 Si1 116.6(3) . . ?
C7 C6 Si1 115.2(2) . . ?
Cl1 C8 Cl2 112.5(2) . . ?
C11 S11 Ru1 105.27(11) . . ?
C11 N11 C12 107.6(3) . . ?
C11 N11 B1 121.4(2) . . ?
C12 N11 B1 128.5(3) . . ?
N12 C11 N11 108.2(3) . . ?
N12 C11 S11 124.7(2) . . ?
N11 C11 S11 127.1(2) . . ?
C11 N12 C13 108.3(3) . . ?
C11 N12 C14 125.4(3) . . ?
C13 N12 C14 126.3(3) . . ?
C13 C12 N11 108.7(3) . . ?
C12 C13 N12 107.2(3) . . ?
C21 S21 Ru1 102.83(10) . . ?
C21 N21 C22 107.6(2) . . ?
C21 N21 B1 128.7(3) . . ?
C22 N21 B1 123.6(2) . . ?
N21 C21 N22 107.1(3) . . ?
N21 C21 S21 129.5(2) . . ?
N22 C21 S21 123.4(2) . . ?
C21 N22 C23 109.7(2) . . ?
C21 N22 C24 124.4(3) . . ?
C23 N22 C24 125.9(3) . . ?
C23 C22 N21 108.8(3) . . ?
C22 C23 N22 106.7(3) . . ?
C31 N31 C32 107.9(2) . . ?
C31 N31 B1 124.8(2) . . ?
C32 N31 B1 126.8(2) . . ?
N32 C31 N31 106.5(3) . . ?
N32 C31 S31 125.9(2) . . ?
N31 C31 S31 127.6(2) . . ?
C31 N32 C33 109.7(2) . . ?
C31 N32 C34 124.4(3) . . ?
C33 N32 C34 125.7(3) . . ?
C33 C32 N31 108.7(3) . . ?
C32 C33 N32 107.1(3) . . ?
C112 C111 C116 118.2(3) . . ?
C112 C111 P1 118.5(2) . . ?
C116 C111 P1 123.2(3) . . ?
C113 C112 C111 121.0(3) . . ?
C114 C113 C112 119.9(4) . . ?
C115 C114 C113 119.8(4) . . ?
C114 C115 C116 120.8(4) . . ?
C115 C116 C111 120.2(4) . . ?
C122 C121 C126 118.5(3) . . ?
C122 C121 P1 120.9(2) . . ?
C126 C121 P1 120.6(2) . . ?
C123 C122 C121 120.6(3) . . ?
C124 C123 C122 120.1(3) . . ?
C123 C124 C125 120.2(3) . . ?
C124 C125 C126 119.8(3) . . ?
C125 C126 C121 120.8(3) . . ?
C132 C131 C136 118.7(3) . . ?
C132 C131 P1 123.5(2) . . ?
C136 C131 P1 117.9(2) . . ?
C131 C132 C133 120.4(3) . . ?
C134 C133 C132 120.6(3) . . ?
C135 C134 C133 119.7(3) . . ?
C134 C135 C136 120.6(3) . . ?
C135 C136 C131 120.1(3) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.59
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.097
####################################################################### 
# 
# 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_KMAb136_scale
_database_code_depnum_ccdc_archive 'CCDC 1540167'
_audit_update_record             
;
2017-03-25 deposited with the CCDC.
2017-10-18 downloaded from the CCDC.
;
_audit_creation_date             2017-03-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H42 Cl4 N4 O2 P2 Ru2 S2'
_chemical_formula_sum            'C46 H42 Cl4 N4 O2 P2 Ru2 S2'
_chemical_formula_weight         1152.83
_chemical_melting_point          ?
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'
Cl Cl 0.3639 0.7018 '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'
Ru Ru 0.0552 3.2960 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   15.3765(2)
_cell_length_b                   9.48940(10)
_cell_length_c                   16.8296(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.263(2)
_cell_angle_gamma                90
_cell_volume                     2357.41(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14431
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.9040
_cell_measurement_theta_min      5.3760
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.088
_exptl_absorpt_correction_T_max  0.52229
_exptl_absorpt_correction_T_min  0.48135
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1160
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -5 6 0.0613
-2 3 9 0.1025
10 0 0 0.0246
-9 0 -1 0.0124
2 -4 -9 0.1103
3 2 -10 0.0175

_exptl_crystal_size_max          0.277
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.048
_exptl_crystal_size_rad          0.08
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.0000 -5.0000 6.0002 0.2030 0.9899 0.0747
-2.0000 3.0000 9.0002 0.0322 0.1151 -0.9500
10.0000 -0.0000 -0.0005 0.9357 -0.4588 -0.0581
-9.0000 0.0000 -0.9996 -0.8871 0.3727 0.1261
2.0000 -4.0000 -9.0002 0.0294 -0.0021 1.0490
3.0000 2.0000 -10.0002 -0.2914 -0.7661 0.5234

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29400
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.790
_diffrn_reflns_theta_min         2.994
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     24.00  61.00   1.00    1.00    --   37.66  57.00  30.00   37
  2  ω     65.00 103.00   1.00    1.00    --   37.66  38.00  30.00   38
  3  ω     80.00 105.00   1.00    1.00    --   37.66  57.00  30.00   25
  4  ω     68.00 104.00   1.00    1.00    --   37.66  38.00 -30.00   36
  5  ω     74.00 101.00   1.00    1.00    --   37.66  19.00 -90.00   27
  6  ω     61.00  94.00   1.00    1.00    --   37.66  77.00 -90.00   33
  7  ω     71.00  98.00   1.00    1.00    --   37.66  77.00-180.00   27
  8  ω     29.00  73.00   1.00    1.00    --   37.66  57.00-180.00   44
  9  ω     25.00  66.00   1.00    1.00    --   37.66  77.00-180.00   41
 10  ω     12.00  38.00   1.00    1.00    --   37.66  77.00 -90.00   26
 11  ω     15.00  74.00   1.00    1.00    --   37.66  77.00 -30.00   59
 12  ω     44.00  98.00   1.00    1.00    --   37.66  38.00   0.00   54
 13  ω     67.00 105.00   1.00    1.00    --   37.66  77.00  60.00   38
 14  ω     69.00  96.00   1.00    1.00    --   37.66  57.00 120.00   27
 15  ω     41.00  67.00   1.00    4.00    --  111.00 -12.00  30.00   26
 16  ω     49.00  74.00   1.00    4.00    --  111.00 -50.00   0.00   25
 17  ω     59.00  86.00   1.00    4.00    --  111.00 -52.00 -30.00   27
 18  ω     86.00 113.00   1.00    4.00    --  111.00 -77.00 -60.00   27
 19  ω     82.00 113.00   1.00    4.00    --  111.00-111.00   0.00   31
 20  ω     77.00 114.00   1.00    4.00    --  111.00-111.00 -60.00   37
 21  ω    120.00 145.00   1.00    4.00    --  111.00 -92.00-150.00   25
 22  ω     92.00 125.00   1.00    4.00    --  111.00 -25.00-180.00   33
 23  ω    128.00 178.00   1.00    4.00    --  111.00  25.00 -90.00   50
 24  ω    151.00 176.00   1.00    4.00    --  111.00  64.00 -30.00   25
 25  ω    140.00 177.00   1.00    4.00    --  111.00  64.00 -90.00   37
 26  ω    134.00 177.00   1.00    4.00    --  111.00 111.00 -60.00   43
 27  ω    129.00 156.00   1.00    4.00    --  111.00  64.00-150.00   27
 28  ω    118.00 145.00   1.00    4.00    --  111.00  25.00 -30.00   27
 29  ω    110.00 156.00   1.00    4.00    --  111.00 -12.00  30.00   46
 30  ω    137.00 165.00   1.00    4.00    --  111.00  38.00  60.00   28
 31  ω    122.00 149.00   1.00    4.00    --  111.00  77.00   0.00   27
 32  ω    103.00 130.00   1.00    4.00    --  111.00  25.00   0.00   27
 33  ω    100.00 169.00   1.00    4.00    --  111.00  38.00  30.00   69
 34  ω    103.00 170.00   1.00    4.00    --  111.00  38.00 150.00   67
 35  ω     92.00 119.00   1.00    4.00    --  111.00  77.00   0.00   27
 36  ω     98.00 123.00   1.00    4.00    --  111.00  38.00 -30.00   25
 37  ω     93.00 151.00   1.00    4.00    --  111.00  38.00 -90.00   58
 38  ω    100.00 134.00   1.00    4.00    --  111.00  50.00-120.00   34
 39  ω     95.00 124.00   1.00    4.00    --  111.00  64.00-150.00   29
 40  ω     63.00  90.00   1.00    4.00    --  111.00 -43.00-165.94   27
 41  ω     60.00 127.00   1.00    4.00    --  111.00 -64.00-180.00   67
 42  ω     76.00 103.00   1.00    4.00    --  111.00 -50.00 -90.00   27
 43  ω     60.00 127.00   1.00    4.00    --  111.00 -64.00 -90.00   67
 44  ω     56.00 114.00   1.00    4.00    --  111.00-111.00  60.00   58
 45  ω     89.00 122.00   1.00    4.00    --  111.00 -92.00 120.00   33
 46  ω     98.00 125.00   1.00    4.00    --  111.00 -77.00 120.00   27
 47  ω     87.00 116.00   1.00    4.00    --  111.00-111.00 150.00   29
 48  ω     75.00 114.00   1.00    4.00    --  111.00-111.00  90.00   39
 49  ω     87.00 121.00   1.00    4.00    --  111.00 -50.00  60.00   34
 50  ω     98.00 128.00   1.00    4.00    --  111.00  38.00  60.00   30
 51  ω     52.00 103.00   1.00    4.00    --  111.00 -50.00 150.00   51
 52  ω     51.00 108.00   1.00    4.00    --  111.00-111.00 120.00   57
 53  ω     50.00  78.00   1.00    4.00    --  111.00 -77.00 120.00   28
 54  ω     46.00  73.00   1.00    4.00    --  111.00 -92.00 120.00   27
 55  ω     43.00  68.00   1.00    4.00    --  111.00-111.00 150.00   25
 56  ω     54.00  81.00   1.00    4.00    --  111.00 -50.00  60.00   27
 57  ω     54.00  81.00   1.00    4.00    --  111.00 -64.00  30.00   27
 58  ω     41.00  69.00   1.00    4.00    --  111.00-111.00  30.00   28
 59  ω     52.00 111.00   1.00    4.00    --  111.00 -25.00   0.00   59
 60  ω     47.00  74.00   1.00    1.00    --   37.66 -99.00  60.00   27
 61  ω     50.00  77.00   1.00    1.00    --   37.66 -99.00 120.00   27
 62  ω     44.00  71.00   1.00    1.00    --   37.66-125.00 150.00   27
 63  ω     29.00  54.00   1.00    1.00    --   37.66 -57.00 150.00   25
 64  ω      4.00  37.00   1.00    1.00    --   37.66 -99.00 120.00   33
 65  ω      8.00  33.00   1.00    1.00    --   37.66 -99.00  60.00   25
 66  ω     16.00  43.00   1.00    1.00    --   37.66 -57.00  30.00   27
 67  ω     13.00  54.00   1.00    1.00    --   37.66 -77.00   0.00   41
 68  ω     42.00  86.00   1.00    1.00    --   37.66-125.00 -60.00   44
 69  ω     47.00  72.00   1.00    1.00    --   37.66 -99.00-150.00   25
 70  ω     32.00  64.00   1.00    1.00    --   37.66-125.00-180.00   32
 71  ω     33.00  59.00   1.00    1.00    --   37.66 -77.00 -90.00   26
 72  ω    -13.00  14.00   1.00    1.00    --   37.66 -57.00-120.00   27
 73  ω    -21.00   6.00   1.00    1.00    --   37.66 -77.00 -90.00   27
 74  ω    -26.00  13.00   1.00    1.00    --   37.66 -57.00-150.00   39
 75  ω     12.00  51.00   1.00    1.00    --   37.66  19.00 -90.00   39
 76  ω     22.00  65.00   1.00    1.00    --   37.66  38.00 -30.00   43
 77  ω     24.00  49.00   1.00    1.00    --   37.66  77.00  60.00   25
 78  ω     42.00  98.00   1.00    4.00    --  111.00 -38.00-120.00   56
 79  ω     63.00 108.00   1.00    4.00    --  111.00 -92.00-150.00   45
 80  ω    -27.00   0.00   1.00    1.00    --   37.66 -77.00   0.00   27
 81  ω    -29.00   7.00   1.00    1.00    --   37.66 -57.00 150.00   36
 82  ω     79.00 104.00   1.00    4.00    --  111.00 178.00-120.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0935763000
_diffrn_orient_matrix_UB_12      -0.0615848000
_diffrn_orient_matrix_UB_13      0.0448968000
_diffrn_orient_matrix_UB_21      -0.0458789000
_diffrn_orient_matrix_UB_22      -0.1129721000
_diffrn_orient_matrix_UB_23      0.0402473000
_diffrn_orient_matrix_UB_31      -0.0058108000
_diffrn_orient_matrix_UB_32      -0.0989385000
_diffrn_orient_matrix_UB_33      -0.0738700000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4345
_reflns_number_total             4750
_reflns_odcompleteness_completeness 98.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.002
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4750
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0275
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0375P)²+2.4273P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0727
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Uiso: H11(0.034)
3.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
 C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C42(H42), C43(H43), C44(H44),
  C45(H45), C46(H46)
3.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.88519(2) 0.43593(2) 0.44427(2) 0.02158(7) Uani 1 1 d . . . . .
Cl1 Cl 0.85200(4) 0.67577(6) 0.38715(3) 0.02848(13) Uani 1 1 d . . . . .
Cl2 Cl 0.83163(4) 0.34638(7) 0.30480(4) 0.03395(14) Uani 1 1 d . . . . .
S1 S 0.96511(4) 0.51970(6) 0.58059(3) 0.02247(12) Uani 1 1 d . . . . .
P1 P 0.74319(4) 0.41058(7) 0.46625(4) 0.02470(13) Uani 1 1 d . . . . .
O1 O 0.93532(14) 0.1460(2) 0.50888(14) 0.0422(5) Uani 1 1 d . . . . .
N11 N 0.88958(15) 0.7887(2) 0.55995(14) 0.0282(4) Uani 1 1 d . . . . .
N13 N 0.93297(14) 0.7205(2) 0.68681(13) 0.0277(4) Uani 1 1 d . . . . .
C1 C 0.91558(17) 0.2573(3) 0.48447(16) 0.0297(5) Uani 1 1 d . . . . .
C12 C 0.92749(16) 0.6815(3) 0.60887(15) 0.0259(5) Uani 1 1 d . . . . .
C14 C 0.89670(18) 0.8539(3) 0.68609(17) 0.0316(5) Uani 1 1 d . . . . .
H14 H 0.8921 0.9048 0.7320 0.038 Uiso 1 1 calc R . . . .
C15 C 0.8692(2) 0.8966(3) 0.60646(17) 0.0337(6) Uani 1 1 d . . . . .
H15 H 0.8418 0.9820 0.5869 0.040 Uiso 1 1 calc R . . . .
C16 C 0.97292(18) 0.6384(3) 0.76206(15) 0.0333(6) Uani 1 1 d . . . . .
H16A H 0.9608 0.5401 0.7507 0.050 Uiso 1 1 calc GR . . . .
H16B H 0.9469 0.6678 0.8050 0.050 Uiso 1 1 calc GR . . . .
H16C H 1.0372 0.6537 0.7797 0.050 Uiso 1 1 calc GR . . . .
C21 C 0.73735(17) 0.4921(3) 0.56267(15) 0.0275(5) Uani 1 1 d . . . . .
C22 C 0.77245(18) 0.4255(3) 0.63896(17) 0.0305(5) Uani 1 1 d . . . . .
H22 H 0.7982 0.3364 0.6413 0.037 Uiso 1 1 calc R . . . .
C23 C 0.76877(19) 0.4927(3) 0.71165(17) 0.0354(6) Uani 1 1 d . . . . .
H23 H 0.7904 0.4469 0.7622 0.043 Uiso 1 1 calc R . . . .
C24 C 0.7334(2) 0.6263(3) 0.70916(18) 0.0382(6) Uani 1 1 d . . . . .
H24 H 0.7308 0.6703 0.7578 0.046 Uiso 1 1 calc R . . . .
C25 C 0.7017(2) 0.6953(3) 0.63396(19) 0.0375(6) Uani 1 1 d . . . . .
H25 H 0.6790 0.7864 0.6322 0.045 Uiso 1 1 calc R . . . .
C26 C 0.70394(18) 0.6280(3) 0.56159(17) 0.0330(5) Uani 1 1 d . . . . .
H26 H 0.6826 0.6749 0.5113 0.040 Uiso 1 1 calc R . . . .
C31 C 0.64280(17) 0.4844(3) 0.39105(17) 0.0319(5) Uani 1 1 d . . . . .
C32 C 0.56014(19) 0.4816(3) 0.41115(18) 0.0386(6) Uani 1 1 d . . . . .
H32 H 0.5570 0.4388 0.4600 0.046 Uiso 1 1 calc R . . . .
C33 C 0.4831(2) 0.5422(4) 0.3590(2) 0.0453(7) Uani 1 1 d . . . . .
H33 H 0.4287 0.5400 0.3730 0.054 Uiso 1 1 calc R . . . .
C34 C 0.4871(2) 0.6060(5) 0.2859(2) 0.0574(9) Uani 1 1 d . . . . .
H34 H 0.4358 0.6487 0.2515 0.069 Uiso 1 1 calc R . . . .
C35 C 0.5669(2) 0.6059(5) 0.2647(2) 0.0659(12) Uani 1 1 d . . . . .
H35 H 0.5692 0.6465 0.2150 0.079 Uiso 1 1 calc R . . . .
C36 C 0.64526(19) 0.5450(4) 0.3173(2) 0.0445(7) Uani 1 1 d . . . . .
H36 H 0.6991 0.5456 0.3023 0.053 Uiso 1 1 calc R . . . .
C41 C 0.70287(17) 0.2295(3) 0.47273(16) 0.0300(5) Uani 1 1 d . . . . .
C42 C 0.7146(2) 0.1311(3) 0.41501(18) 0.0370(6) Uani 1 1 d . . . . .
H42 H 0.7486 0.1547 0.3792 0.044 Uiso 1 1 calc R . . . .
C43 C 0.6758(2) -0.0018(3) 0.4107(2) 0.0426(7) Uani 1 1 d . . . . .
H43 H 0.6845 -0.0668 0.3722 0.051 Uiso 1 1 calc R . . . .
C44 C 0.6247(2) -0.0381(3) 0.4627(2) 0.0414(7) Uani 1 1 d . . . . .
H44 H 0.5969 -0.1259 0.4580 0.050 Uiso 1 1 calc R . . . .
C45 C 0.6149(2) 0.0566(3) 0.5218(2) 0.0424(7) Uani 1 1 d . . . . .
H45 H 0.5822 0.0311 0.5585 0.051 Uiso 1 1 calc R . . . .
C46 C 0.6535(2) 0.1890(3) 0.52686(19) 0.0376(6) Uani 1 1 d . . . . .
H46 H 0.6464 0.2520 0.5669 0.045 Uiso 1 1 calc R . . . .
H11 H 0.879(2) 0.787(3) 0.511(2) 0.034 Uiso 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 Cl1 2.4678(6) . ?
Ru1 Cl2 2.4139(6) . ?
Ru1 S1 2.4880(5) 3_766 ?
Ru1 S1 2.4139(6) . ?
Ru1 P1 2.3269(6) . ?
Ru1 C1 1.836(3) . ?
S1 Ru1 2.4879(5) 3_766 ?
S1 C12 1.753(3) . ?
P1 C21 1.823(3) . ?
P1 C31 1.839(3) . ?
P1 C41 1.840(3) . ?
O1 C1 1.143(3) . ?
N11 C12 1.336(3) . ?
N11 C15 1.377(3) . ?
N11 H11 0.79(3) . ?
N13 C12 1.343(3) . ?
N13 C14 1.382(3) . ?
N13 C16 1.467(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.350(4) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C21 C22 1.397(4) . ?
C21 C26 1.386(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.395(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.376(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.386(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.384(4) . ?
C26 H26 0.9300 . ?
C31 C32 1.404(4) . ?
C31 C36 1.378(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.386(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.387(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.372(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.404(4) . ?
C36 H36 0.9300 . ?
C41 C42 1.395(4) . ?
C41 C46 1.393(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.388(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.374(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.380(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.382(4) . ?
C46 H46 0.9300 . ?

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
Cl1 Ru1 S1 83.025(19) . 3_766 ?
Cl2 Ru1 Cl1 88.22(2) . . ?
Cl2 Ru1 S1 88.61(2) . 3_766 ?
S1 Ru1 Cl1 93.51(2) . . ?
S1 Ru1 Cl2 169.85(2) . . ?
S1 Ru1 S1 81.680(19) . 3_766 ?
P1 Ru1 Cl1 93.23(2) . . ?
P1 Ru1 Cl2 92.20(2) . . ?
P1 Ru1 S1 176.14(2) . 3_766 ?
P1 Ru1 S1 97.68(2) . . ?
C1 Ru1 Cl1 176.72(8) . . ?
C1 Ru1 Cl2 90.90(8) . . ?
C1 Ru1 S1 93.80(7) . 3_766 ?
C1 Ru1 S1 86.82(8) . . ?
C1 Ru1 P1 89.96(8) . . ?
Ru1 S1 Ru1 98.321(19) . 3_766 ?
C12 S1 Ru1 115.32(8) . . ?
C12 S1 Ru1 106.78(8) . 3_766 ?
C21 P1 Ru1 112.34(8) . . ?
C21 P1 C31 102.12(12) . . ?
C21 P1 C41 104.03(12) . . ?
C31 P1 Ru1 119.70(9) . . ?
C31 P1 C41 99.47(12) . . ?
C41 P1 Ru1 116.91(8) . . ?
C12 N11 C15 110.2(2) . . ?
C12 N11 H11 124(2) . . ?
C15 N11 H11 126(2) . . ?
C12 N13 C14 109.2(2) . . ?
C12 N13 C16 126.4(2) . . ?
C14 N13 C16 124.3(2) . . ?
O1 C1 Ru1 179.1(2) . . ?
N11 C12 S1 128.32(19) . . ?
N11 C12 N13 106.8(2) . . ?
N13 C12 S1 124.86(19) . . ?
N13 C14 H14 126.4 . . ?
C15 C14 N13 107.3(2) . . ?
C15 C14 H14 126.4 . . ?
N11 C15 H15 126.8 . . ?
C14 C15 N11 106.5(2) . . ?
C14 C15 H15 126.8 . . ?
N13 C16 H16A 109.5 . . ?
N13 C16 H16B 109.5 . . ?
N13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C21 P1 121.5(2) . . ?
C26 C21 P1 119.6(2) . . ?
C26 C21 C22 118.7(2) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.9(3) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.8(3) . . ?
C26 C25 H25 120.1 . . ?
C21 C26 H26 119.4 . . ?
C25 C26 C21 121.2(3) . . ?
C25 C26 H26 119.4 . . ?
C32 C31 P1 118.0(2) . . ?
C36 C31 P1 123.3(2) . . ?
C36 C31 C32 118.7(3) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.7(3) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0(3) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.7(3) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.5(3) . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 120.3(3) . . ?
C31 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C42 C41 P1 118.2(2) . . ?
C46 C41 P1 123.4(2) . . ?
C46 C41 C42 118.1(3) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.5(3) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.6(3) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 H44 120.2 . . ?
C43 C44 C45 119.6(3) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.3(3) . . ?
C46 C45 H45 119.9 . . ?
C41 C46 H46 119.5 . . ?
C45 C46 C41 120.9(3) . . ?
C45 C46 H46 119.5 . . ?


_ins_header                      
;
TITL KMAb136_scale in P2(1)/c 
REM P2(1)/c (#14 in standard setting)
CELL 1.54184  15.376491   9.489351  16.829585  90.0000 106.2632  90.0000
ZERR    4.00   0.000239   0.000124   0.000264   0.0000   0.0017   0.0000
LATT  1
SYMM -x, y+1/2,-z+1/2 
SFAC C H N O P S Cl Ru
UNIT 92.00 84.00 8.00 4.00 4.00 4.00 8.00 4.00
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.884
_oxdiff_exptl_absorpt_empirical_full_min 0.716
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/EtOH'
####################################################################### 
# 
# 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_NEO-Os-Bm-H-1
_database_code_depnum_ccdc_archive 'CCDC 1535762'
_audit_update_record             
;
2017-03-03 deposited with the CCDC.
2017-10-18 downloaded from the CCDC.
;
_audit_creation_date             2017-03-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H28 B N4 O Os P S2, 2(C H Cl3)'
_chemical_formula_sum            'C29 H30 B Cl6 N4 O Os P S2'
_chemical_formula_weight         959.37
_chemical_melting_point          ?
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'
Cl Cl 0.3639 0.7018 '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'
Os Os -4.9801 6.2216 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5809(3)
_cell_length_b                   11.9170(5)
_cell_length_c                   16.4779(8)
_cell_angle_alpha                81.611(4)
_cell_angle_beta                 80.310(4)
_cell_angle_gamma                77.705(3)
_cell_volume                     1800.13(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12263
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.1730
_cell_measurement_theta_min      3.7990
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.546
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.1138
_exptl_crystal_size_mid          0.0374
_exptl_crystal_size_min          0.0251
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19823
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.439
_diffrn_reflns_theta_min         3.821
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   37.00  103.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000   90.0000 66

#__ type_ start__ end____ width___ exp.time_
  2 omega    0.00   27.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -77.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega   30.00   59.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -77.0000 -120.0000 29

#__ type_ start__ end____ width___ exp.time_
  4 omega   23.00   89.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254 -125.0000   60.0000 66

#__ type_ start__ end____ width___ exp.time_
  5 omega  -24.00  105.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254    0.0000 -120.0000 129

#__ type_ start__ end____ width___ exp.time_
  6 omega   23.00  101.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000 -120.0000 78

#__ type_ start__ end____ width___ exp.time_
  7 omega  -17.00   10.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -57.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
  8 omega   -4.00   63.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -77.0000  120.0000 67

#__ type_ start__ end____ width___ exp.time_
  9 omega   18.00   50.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -99.0000  -60.0000 32

#__ type_ start__ end____ width___ exp.time_
 10 omega   58.00  100.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   30.0000 42

#__ type_ start__ end____ width___ exp.time_
 11 omega  112.00  175.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   90.0000 63

#__ type_ start__ end____ width___ exp.time_
 12 omega   41.00   78.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -120.0000 37

#__ type_ start__ end____ width___ exp.time_
 13 omega  101.00  138.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -60.0000 37

#__ type_ start__ end____ width___ exp.time_
 14 omega   45.00   72.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
 15 omega   64.00   89.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 16 omega   77.00  104.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -53.0000 -114.1116 27

#__ type_ start__ end____ width___ exp.time_
 17 omega   95.00  155.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000 -150.0000 60

#__ type_ start__ end____ width___ exp.time_
 18 omega   39.00   85.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 46

#__ type_ start__ end____ width___ exp.time_
 19 omega  103.00  130.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
 20 omega   51.00   95.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   90.0000 44

#__ type_ start__ end____ width___ exp.time_
 21 omega   43.00   96.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -90.0000 53

#__ type_ start__ end____ width___ exp.time_
 22 omega   71.00  115.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   90.0000 44

#__ type_ start__ end____ width___ exp.time_
 23 omega   74.00  100.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 24 omega   38.00   92.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -22.0000 -178.9725 54

#__ type_ start__ end____ width___ exp.time_
 25 omega   54.00  119.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000 -120.0000 65

#__ type_ start__ end____ width___ exp.time_
 26 omega   62.00  116.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -120.0000 54

#__ type_ start__ end____ width___ exp.time_
 27 omega   82.00  149.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 67

#__ type_ start__ end____ width___ exp.time_
 28 omega   86.00  143.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 57

#__ type_ start__ end____ width___ exp.time_
 29 omega  115.00  166.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000 -180.0000 51

#__ type_ start__ end____ width___ exp.time_
 30 omega   65.00  104.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000    0.0000 39

#__ type_ start__ end____ width___ exp.time_
 31 omega   65.00  107.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   30.0000 42

#__ type_ start__ end____ width___ exp.time_
 32 omega   41.00   86.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -60.0000 45

#__ type_ start__ end____ width___ exp.time_
 33 omega   42.00  125.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000   90.0000 83

#__ type_ start__ end____ width___ exp.time_
 34 omega   77.00  115.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -30.0000 38

#__ type_ start__ end____ width___ exp.time_
 35 omega  104.00  159.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -90.0000 55

#__ type_ start__ end____ width___ exp.time_
 36 omega   59.00  118.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000  120.0000 59

#__ type_ start__ end____ width___ exp.time_
 37 omega   83.00  141.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  150.0000 58

#__ type_ start__ end____ width___ exp.time_
 38 omega  104.00  130.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 39 omega   74.00   99.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
 40 omega   80.00  108.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -150.0000 28

#__ type_ start__ end____ width___ exp.time_
 41 omega   69.00   94.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -42.0000  103.9474 25

#__ type_ start__ end____ width___ exp.time_
 42 omega   62.00   91.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -37.0000   12.1812 29

#__ type_ start__ end____ width___ exp.time_
 43 omega   80.00  106.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 44 omega   54.00   81.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -20.0000  -72.3744 27

#__ type_ start__ end____ width___ exp.time_
 45 omega  136.00  176.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -90.0000 40

#__ type_ start__ end____ width___ exp.time_
 46 omega  121.00  169.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  120.0000 48

#__ type_ start__ end____ width___ exp.time_
 47 omega   51.00   88.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -44.0000  -96.8803 37

#__ type_ start__ end____ width___ exp.time_
 48 omega  141.00  166.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
 49 omega   73.00  109.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -97.0000  167.7900 36
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_orient_matrix_UB_11      -0.0301177000
_diffrn_orient_matrix_UB_12      0.0597673000
_diffrn_orient_matrix_UB_13      -0.0864230000
_diffrn_orient_matrix_UB_21      0.1613303000
_diffrn_orient_matrix_UB_22      -0.0341445000
_diffrn_orient_matrix_UB_23      -0.0337990000
_diffrn_orient_matrix_UB_31      -0.0265815000
_diffrn_orient_matrix_UB_32      -0.1140128000
_diffrn_orient_matrix_UB_33      -0.0224382000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6587
_reflns_number_total             7083
_reflns_odcompleteness_completeness 96.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.305
_refine_diff_density_min         -2.000
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         7083
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0512P)²+4.0559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.0962
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Uiso: H1(0.034)
3.a Ternary CH refined with riding coordinates:
 C101(H101), C201(H201)
3.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C24(H24), C25(H25), C32(H32), C33(H33), C34(H34),
 C35(H35), C36(H36), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C52(H52),
  C53(H53), C54(H54), C55(H55), C56(H56)
3.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Os1 Os 0.36583(2) 0.14628(2) 0.25987(2) 0.01892(7) Uani 1 1 d . . . . .
H1 H 0.241(7) 0.221(5) 0.193(4) 0.034 Uiso 1 1 d . . . . .
H11 H 0.473(6) 0.071(5) 0.320(4) 0.031(15) Uiso 1 1 d . . . . .
S1 S 0.19305(11) 0.04159(10) 0.35127(6) 0.0244(2) Uani 1 1 d . . . . .
S2 S 0.44982(13) -0.02374(10) 0.18783(7) 0.0277(2) Uani 1 1 d . . . . .
P1 P 0.29370(12) 0.29423(10) 0.34453(7) 0.0224(2) Uani 1 1 d . . . . .
O1 O 0.5926(4) 0.2524(3) 0.1445(2) 0.0332(8) Uani 1 1 d . . . . .
N11 N 0.0322(4) 0.1415(4) 0.2270(2) 0.0268(8) Uani 1 1 d . . . . .
N13 N -0.0930(4) 0.0684(4) 0.3387(3) 0.0323(9) Uani 1 1 d . . . . .
N21 N 0.2247(4) 0.0844(4) 0.1048(2) 0.0292(9) Uani 1 1 d . . . . .
N23 N 0.3578(5) -0.0678(4) 0.0500(3) 0.0329(9) Uani 1 1 d . . . . .
C1 C 0.5027(5) 0.2140(4) 0.1916(3) 0.0264(9) Uani 1 1 d . . . . .
C12 C 0.0411(5) 0.0847(4) 0.3038(3) 0.0239(9) Uani 1 1 d . . . . .
C14 C -0.1897(6) 0.1176(5) 0.2831(4) 0.0371(12) Uani 1 1 d . . . . .
H14 H -0.2885 0.1193 0.2916 0.045 Uiso 1 1 calc R . . . .
C15 C -0.1125(5) 0.1622(5) 0.2147(3) 0.0333(11) Uani 1 1 d . . . . .
H15 H -0.1492 0.2003 0.1671 0.040 Uiso 1 1 calc R . . . .
C16 C -0.1306(6) 0.0179(6) 0.4236(3) 0.0411(13) Uani 1 1 d . . . . .
H16A H -0.0648 -0.0537 0.4343 0.062 Uiso 1 1 calc GR . . . .
H16B H -0.2272 0.0037 0.4310 0.062 Uiso 1 1 calc GR . . . .
H16C H -0.1247 0.0704 0.4613 0.062 Uiso 1 1 calc GR . . . .
C22 C 0.3402(6) -0.0025(4) 0.1130(3) 0.0281(10) Uani 1 1 d . . . . .
C24 C 0.2512(7) -0.0225(6) 0.0006(3) 0.0408(13) Uani 1 1 d . . . . .
H24 H 0.2382 -0.0510 -0.0467 0.049 Uiso 1 1 calc R . . . .
C25 C 0.1697(6) 0.0711(6) 0.0341(3) 0.0385(12) Uani 1 1 d . . . . .
H25 H 0.0901 0.1188 0.0136 0.046 Uiso 1 1 calc R . . . .
C26 C 0.4744(7) -0.1681(5) 0.0357(3) 0.0383(12) Uani 1 1 d . . . . .
H26A H 0.5577 -0.1590 0.0575 0.057 Uiso 1 1 calc GR . . . .
H26B H 0.4988 -0.1735 -0.0227 0.057 Uiso 1 1 calc GR . . . .
H26C H 0.4432 -0.2372 0.0629 0.057 Uiso 1 1 calc GR . . . .
C31 C 0.3723(5) 0.2759(4) 0.4418(3) 0.0265(9) Uani 1 1 d . . . . .
C32 C 0.3632(6) 0.3714(5) 0.4841(3) 0.0361(11) Uani 1 1 d . . . . .
H32 H 0.3158 0.4439 0.4639 0.043 Uiso 1 1 calc R . . . .
C33 C 0.4248(7) 0.3579(5) 0.5562(3) 0.0408(13) Uani 1 1 d . . . . .
H33 H 0.4188 0.4220 0.5837 0.049 Uiso 1 1 calc R . . . .
C34 C 0.4952(7) 0.2507(5) 0.5877(3) 0.0412(13) Uani 1 1 d . . . . .
H34 H 0.5359 0.2420 0.6362 0.049 Uiso 1 1 calc R . . . .
C35 C 0.5035(8) 0.1572(5) 0.5457(4) 0.0508(16) Uani 1 1 d . . . . .
H35 H 0.5506 0.0846 0.5661 0.061 Uiso 1 1 calc R . . . .
C36 C 0.4427(7) 0.1697(5) 0.4734(3) 0.0420(13) Uani 1 1 d . . . . .
H36 H 0.4497 0.1054 0.4460 0.050 Uiso 1 1 calc R . . . .
C41 C 0.3339(6) 0.4359(4) 0.3004(3) 0.0296(10) Uani 1 1 d . . . . .
C42 C 0.2300(7) 0.5384(5) 0.2965(4) 0.0440(13) Uani 1 1 d . . . . .
H42 H 0.1331 0.5370 0.3151 0.053 Uiso 1 1 calc R . . . .
C43 C 0.2732(9) 0.6421(5) 0.2645(5) 0.0572(18) Uani 1 1 d . . . . .
H43 H 0.2038 0.7097 0.2608 0.069 Uiso 1 1 calc R . . . .
C44 C 0.4150(9) 0.6475(5) 0.2383(4) 0.0506(17) Uani 1 1 d . . . . .
H44 H 0.4415 0.7181 0.2180 0.061 Uiso 1 1 calc R . . . .
C45 C 0.5189(8) 0.5474(6) 0.2422(4) 0.0474(15) Uani 1 1 d . . . . .
H45 H 0.6155 0.5505 0.2243 0.057 Uiso 1 1 calc R . . . .
C46 C 0.4783(6) 0.4420(5) 0.2732(3) 0.0354(11) Uani 1 1 d . . . . .
H46 H 0.5485 0.3748 0.2757 0.042 Uiso 1 1 calc R . . . .
C51 C 0.0989(5) 0.3238(4) 0.3794(3) 0.0309(10) Uani 1 1 d . . . . .
C52 C 0.0401(6) 0.3023(5) 0.4625(4) 0.0409(12) Uani 1 1 d . . . . .
H52 H 0.1003 0.2803 0.5031 0.049 Uiso 1 1 calc R . . . .
C53 C -0.1102(7) 0.3139(6) 0.4844(5) 0.0548(17) Uani 1 1 d . . . . .
H53 H -0.1490 0.2970 0.5394 0.066 Uiso 1 1 calc R . . . .
C54 C -0.2001(6) 0.3502(6) 0.4248(5) 0.0550(18) Uani 1 1 d . . . . .
H54 H -0.2994 0.3587 0.4398 0.066 Uiso 1 1 calc R . . . .
C55 C -0.1430(6) 0.3743(6) 0.3426(5) 0.0513(16) Uani 1 1 d . . . . .
H55 H -0.2042 0.4001 0.3027 0.062 Uiso 1 1 calc R . . . .
C56 C 0.0053(6) 0.3599(5) 0.3196(4) 0.0383(12) Uani 1 1 d . . . . .
H56 H 0.0430 0.3743 0.2641 0.046 Uiso 1 1 calc R . . . .
B1 B 0.1534(6) 0.1793(5) 0.1624(3) 0.0281(11) Uani 1 1 d . . . . .
H2 H 0.107(6) 0.259(5) 0.121(4) 0.033(15) Uiso 1 1 d . . . . .
Cl11 Cl 0.1738(2) 0.67400(18) 0.03704(14) 0.0701(5) Uani 1 1 d . . . . .
Cl12 Cl 0.1567(3) 0.5273(2) -0.08104(16) 0.0834(6) Uani 1 1 d . . . . .
Cl13 Cl 0.3295(3) 0.4394(2) 0.05287(19) 0.0979(9) Uani 1 1 d . . . . .
C101 C 0.2695(7) 0.5573(6) -0.0167(4) 0.0504(15) Uani 1 1 d . . . . .
H101 H 0.3539 0.5812 -0.0518 0.061 Uiso 1 1 calc R . . . .
Cl21 Cl -0.01530(17) -0.11356(13) 0.16042(10) 0.0480(3) Uani 1 1 d . . . . .
Cl22 Cl -0.1939(2) -0.28042(18) 0.16586(16) 0.0734(6) Uani 1 1 d . . . . .
Cl23 Cl -0.1290(3) -0.2233(3) 0.31816(14) 0.0961(8) Uani 1 1 d . . . . .
C201 C -0.1624(7) -0.1709(6) 0.2162(5) 0.0551(17) Uani 1 1 d . . . . .
H201 H -0.2483 -0.1091 0.2185 0.066 Uiso 1 1 calc R . . . .


_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
Os1 H1 1.77(6) . ?
Os1 H11 1.59(6) . ?
Os1 S1 2.4611(10) . ?
Os1 S2 2.4182(11) . ?
Os1 P1 2.3251(11) . ?
Os1 C1 1.824(5) . ?
S1 C12 1.715(5) . ?
S2 C22 1.709(5) . ?
P1 C31 1.848(5) . ?
P1 C41 1.831(5) . ?
P1 C51 1.831(5) . ?
O1 C1 1.180(6) . ?
N11 C12 1.352(6) . ?
N11 C15 1.400(6) . ?
N11 B1 1.533(6) . ?
N13 C12 1.358(6) . ?
N13 C14 1.392(7) . ?
N13 C16 1.458(7) . ?
N21 C22 1.355(7) . ?
N21 C25 1.399(6) . ?
N21 B1 1.553(7) . ?
N23 C22 1.354(6) . ?
N23 C24 1.383(8) . ?
N23 C26 1.469(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.347(8) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C24 H24 0.9300 . ?
C24 C25 1.350(9) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C31 C32 1.399(7) . ?
C31 C36 1.375(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.388(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.384(9) . ?
C34 H34 0.9300 . ?
C34 C35 1.377(8) . ?
C35 H35 0.9300 . ?
C35 C36 1.388(8) . ?
C36 H36 0.9300 . ?
C41 C42 1.403(8) . ?
C41 C46 1.395(8) . ?
C42 H42 0.9300 . ?
C42 C43 1.390(9) . ?
C43 H43 0.9300 . ?
C43 C44 1.367(11) . ?
C44 H44 0.9300 . ?
C44 C45 1.382(10) . ?
C45 H45 0.9300 . ?
C45 C46 1.395(7) . ?
C46 H46 0.9300 . ?
C51 C52 1.399(8) . ?
C51 C56 1.403(8) . ?
C52 H52 0.9300 . ?
C52 C53 1.406(8) . ?
C53 H53 0.9300 . ?
C53 C54 1.376(11) . ?
C54 H54 0.9300 . ?
C54 C55 1.386(11) . ?
C55 H55 0.9300 . ?
C55 C56 1.388(8) . ?
C56 H56 0.9300 . ?
B1 H1 1.26(6) . ?
B1 H2 1.13(6) . ?
Cl11 C101 1.761(7) . ?
Cl12 C101 1.755(8) . ?
Cl13 C101 1.740(7) . ?
C101 H101 0.9800 . ?
Cl21 C201 1.757(6) . ?
Cl22 C201 1.747(7) . ?
Cl23 C201 1.762(8) . ?
C201 H201 0.9800 . ?

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
H1 Os1 H11 175(3) . . ?
S1 Os1 H1 95(2) . . ?
S1 Os1 H11 82(2) . . ?
S2 Os1 H1 97(2) . . ?
S2 Os1 H11 80(2) . . ?
S2 Os1 S1 87.94(4) . . ?
P1 Os1 H1 90(2) . . ?
P1 Os1 H11 93(2) . . ?
P1 Os1 S1 88.22(4) . . ?
P1 Os1 S2 172.51(4) . . ?
C1 Os1 H1 88(2) . . ?
C1 Os1 H11 96(2) . . ?
C1 Os1 S1 175.92(15) . . ?
C1 Os1 S2 88.64(14) . . ?
C1 Os1 P1 94.92(14) . . ?
C12 S1 Os1 102.33(15) . . ?
C22 S2 Os1 103.51(18) . . ?
C31 P1 Os1 117.79(16) . . ?
C41 P1 Os1 116.85(16) . . ?
C41 P1 C31 99.6(2) . . ?
C41 P1 C51 104.0(2) . . ?
C51 P1 Os1 113.15(16) . . ?
C51 P1 C31 103.4(2) . . ?
C12 N11 C15 107.5(4) . . ?
C12 N11 B1 128.6(4) . . ?
C15 N11 B1 123.9(4) . . ?
C12 N13 C14 108.9(4) . . ?
C12 N13 C16 125.0(4) . . ?
C14 N13 C16 125.9(4) . . ?
C22 N21 C25 107.0(4) . . ?
C22 N21 B1 129.6(4) . . ?
C25 N21 B1 123.3(5) . . ?
C22 N23 C24 108.9(5) . . ?
C22 N23 C26 125.0(5) . . ?
C24 N23 C26 126.1(5) . . ?
O1 C1 Os1 175.9(4) . . ?
N11 C12 S1 126.8(3) . . ?
N11 C12 N13 108.2(4) . . ?
N13 C12 S1 125.0(4) . . ?
N13 C14 H14 126.6 . . ?
C15 C14 N13 106.8(4) . . ?
C15 C14 H14 126.6 . . ?
N11 C15 H15 125.7 . . ?
C14 C15 N11 108.6(4) . . ?
C14 C15 H15 125.7 . . ?
N13 C16 H16A 109.5 . . ?
N13 C16 H16B 109.5 . . ?
N13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N21 C22 S2 126.0(4) . . ?
N23 C22 S2 125.4(4) . . ?
N23 C22 N21 108.5(4) . . ?
N23 C24 H24 126.6 . . ?
C25 C24 N23 106.8(5) . . ?
C25 C24 H24 126.6 . . ?
N21 C25 H25 125.6 . . ?
C24 C25 N21 108.7(5) . . ?
C24 C25 H25 125.6 . . ?
N23 C26 H26A 109.5 . . ?
N23 C26 H26B 109.5 . . ?
N23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C31 P1 120.2(4) . . ?
C36 C31 P1 121.3(4) . . ?
C36 C31 C32 118.5(5) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.1(5) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 121.0(5) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 H34 120.7 . . ?
C35 C34 C33 118.5(5) . . ?
C35 C34 H34 120.7 . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 121.0(6) . . ?
C36 C35 H35 119.5 . . ?
C31 C36 C35 120.9(5) . . ?
C31 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C42 C41 P1 124.1(4) . . ?
C46 C41 P1 117.2(4) . . ?
C46 C41 C42 118.6(5) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 C41 119.3(6) . . ?
C43 C42 H42 120.3 . . ?
C42 C43 H43 119.1 . . ?
C44 C43 C42 121.7(7) . . ?
C44 C43 H43 119.1 . . ?
C43 C44 H44 120.2 . . ?
C43 C44 C45 119.7(6) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 H45 120.1 . . ?
C44 C45 C46 119.8(6) . . ?
C46 C45 H45 120.1 . . ?
C41 C46 H46 119.6 . . ?
C45 C46 C41 120.8(6) . . ?
C45 C46 H46 119.6 . . ?
C52 C51 P1 122.3(4) . . ?
C52 C51 C56 118.8(5) . . ?
C56 C51 P1 118.6(4) . . ?
C51 C52 H52 120.1 . . ?
C51 C52 C53 119.9(6) . . ?
C53 C52 H52 120.1 . . ?
C52 C53 H53 119.9 . . ?
C54 C53 C52 120.3(6) . . ?
C54 C53 H53 119.9 . . ?
C53 C54 H54 119.9 . . ?
C53 C54 C55 120.2(6) . . ?
C55 C54 H54 119.9 . . ?
C54 C55 H55 119.9 . . ?
C54 C55 C56 120.2(7) . . ?
C56 C55 H55 119.9 . . ?
C51 C56 H56 119.7 . . ?
C55 C56 C51 120.5(6) . . ?
C55 C56 H56 119.7 . . ?
H1 B1 H2 100(4) . . ?
N11 B1 H1 113(3) . . ?
N11 B1 N21 111.9(4) . . ?
N11 B1 H2 109(3) . . ?
N21 B1 H1 115(3) . . ?
N21 B1 H2 107(3) . . ?
Cl11 C101 H101 108.4 . . ?
Cl12 C101 Cl11 108.0(4) . . ?
Cl12 C101 H101 108.4 . . ?
Cl13 C101 Cl11 110.2(4) . . ?
Cl13 C101 Cl12 113.3(4) . . ?
Cl13 C101 H101 108.4 . . ?
Cl21 C201 Cl23 110.0(4) . . ?
Cl21 C201 H201 108.6 . . ?
Cl22 C201 Cl21 110.0(4) . . ?
Cl22 C201 Cl23 110.9(4) . . ?
Cl22 C201 H201 108.6 . . ?
Cl23 C201 H201 108.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3c
_database_code_depnum_ccdc_archive 'CCDC 1535757'
_audit_update_record             
;
2017-03-03 deposited with the CCDC.
2017-10-18 downloaded from the CCDC.
;

_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                   9.82220(10)
_cell_length_b                   17.73210(10)
_cell_length_c                   19.1412(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.3538(8)
_cell_angle_gamma                90
_cell_volume                     3289.46(3)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,-y+1/2,z+1/2
-x+1/2,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'
Br -0.6763 1.2805 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328
2.9557 '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'
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'
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'
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'
Si 0.2541 0.3302 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Se -0.7943 1.1372 17.0006 2.4098 5.8196 0.2726 3.9731 15.2372 4.3543 43.8163
2.8409 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C27 H26 B1 Br1 Cl1 N4 O1 P1 Ru1 S2 Se1 Si1 
# Dc =      1.72 Fooo =   1656.00 Mu =     95.23 M =    851.92
# Found Formula = C28 H29 B1 Cl3 N4 O1 P1 Ru1 S2 Se1 
# Dc =      1.68 FOOO =   1656.00 Mu =     92.55 M =    829.87

_chemical_formula_sum            'C28 H29 B1 Cl3 N4 O1 P1 Ru1 S2 Se1'
_chemical_formula_moiety         'C28 H29 B1 Cl3 N4 O1 P1 Ru1 S2 Se1'
_chemical_compound_source        ?
_chemical_formula_weight         829.87


_cell_measurement_reflns_used    14076
_cell_measurement_theta_min      3
_cell_measurement_theta_max      72
_cell_measurement_temperature    150

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.041
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_max          0.137

_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1656
_exptl_absorpt_coefficient_mu    9.255

# Sheldrick geometric approximatio 0.56 0.68 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_absorpt_correction_T_min  0.45
_exptl_absorpt_correction_T_max  0.68
_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 and ω'

# 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            25448
_reflns_number_total             6448
_diffrn_reflns_av_R_equivalents  0.025
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 6448 
# Theoretical number of reflections is about 12994 


_diffrn_reflns_theta_min         3.419
_diffrn_reflns_theta_max         72.266
_diffrn_measured_fraction_theta_max 0.994

_diffrn_reflns_theta_full        70.820
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_reflns_limit_h_min              -12
_reflns_limit_h_max              11
_reflns_limit_k_min              0
_reflns_limit_k_max              21
_reflns_limit_l_min              0
_reflns_limit_l_max              23

_oxford_diffrn_Wilson_B_factor   2.15
_oxford_diffrn_Wilson_scale      0.11

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

_refine_diff_density_min         -0.72
_refine_diff_density_max         1.36


# 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         6448
_refine_ls_number_restraints     2
_refine_ls_number_parameters     388
_oxford_refine_ls_R_factor_ref   0.0350
_refine_ls_wR_factor_ref         0.0825
_refine_ls_goodness_of_fit_ref   1.0639
_refine_ls_shift/su_max          0.0127434
_refine_ls_shift/su_mean         0.0001666


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        6448
_refine_ls_R_factor_all          0.0350
_refine_ls_wR_factor_all         0.0825

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6048
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_gt          0.0813

# 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    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.03P)² + 6.94P] 
 ,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
Ru1 Ru 0.63090(2) 0.345142(12) 0.605628(12) 0.0219 1.0000 Uani D . . . . .
Se1 Se 0.50631(3) 0.25135(2) 0.683341(19) 0.0304 1.0000 Uani D . . . . .
S1 S 0.83356(8) 0.28461(4) 0.67033(5) 0.0316 1.0000 Uani . . . . . .
S2 S 0.63905(10) 0.43110(5) 0.70500(4) 0.0345 1.0000 Uani . . . . . .
P1 P 0.60962(8) 0.26175(4) 0.51054(4) 0.0226 1.0000 Uani . . . . . .
O9 O 0.3922(3) 0.43634(16) 0.53778(14) 0.0428 1.0000 Uani . . . . . .
N1 N 0.9507(3) 0.40071(15) 0.60701(15) 0.0289 1.0000 Uani . . . . . .
N2 N 1.0987(3) 0.32538(18) 0.67050(17) 0.0385 1.0000 Uani . . . . . .
N3 N 0.7844(3) 0.50898(15) 0.61800(16) 0.0322 1.0000 Uani . . . . . .
N4 N 0.7299(4) 0.57593(17) 0.70492(19) 0.0428 1.0000 Uani . . . . . .
C1 C 0.9626(3) 0.33921(19) 0.64860(18) 0.0293 1.0000 Uani . . . . . .
C2 C 1.1742(4) 0.3797(3) 0.6421(2) 0.0451 1.0000 Uani . . . . . .
C3 C 1.0850(4) 0.4257(2) 0.6028(2) 0.0399 1.0000 Uani . . . . . .
C4 C 1.1509(4) 0.2642(3) 0.7185(3) 0.0571 1.0000 Uani . . . . . .
C5 C 0.7208(4) 0.50715(18) 0.67540(19) 0.0317 1.0000 Uani . . . . . .
C6 C 0.8324(4) 0.5822(2) 0.6116(2) 0.0443 1.0000 Uani . . . . . .
C7 C 0.7987(5) 0.6233(2) 0.6651(3) 0.0536 1.0000 Uani . . . . . .
C8 C 0.6749(6) 0.5965(3) 0.7688(3) 0.0597 1.0000 Uani . . . . . .
C9 C 0.4744(4) 0.4018(2) 0.56104(17) 0.0298 1.0000 Uani . . . . . .
C10 C 0.6943(3) 0.16953(18) 0.52611(17) 0.0272 1.0000 Uani . . . . . .
C11 C 0.6177(4) 0.1044(2) 0.53044(19) 0.0345 1.0000 Uani . . . . . .
C12 C 0.6822(5) 0.0353(2) 0.5452(2) 0.0452 1.0000 Uani . . . . . .
C13 C 0.8238(5) 0.0301(2) 0.5539(2) 0.0483 1.0000 Uani . . . . . .
C14 C 0.9023(4) 0.0940(2) 0.5514(2) 0.0443 1.0000 Uani . . . . . .
C15 C 0.8376(4) 0.1642(2) 0.5390(2) 0.0344 1.0000 Uani . . . . . .
C16 C 0.6767(3) 0.30348(18) 0.43496(17) 0.0270 1.0000 Uani . . . . . .
C17 C 0.7894(4) 0.2764(2) 0.40660(19) 0.0347 1.0000 Uani . . . . . .
C18 C 0.8397(4) 0.3170(2) 0.3538(2) 0.0426 1.0000 Uani . . . . . .
C19 C 0.7784(4) 0.3831(2) 0.3285(2) 0.0432 1.0000 Uani . . . . . .
C20 C 0.6641(5) 0.4094(2) 0.3542(2) 0.0429 1.0000 Uani . . . . . .
C21 C 0.6138(4) 0.3702(2) 0.40747(19) 0.0371 1.0000 Uani . . . . . .
C22 C 0.4343(3) 0.23512(17) 0.46885(18) 0.0276 1.0000 Uani . . . . . .
C23 C 0.3215(4) 0.2452(2) 0.5030(2) 0.0359 1.0000 Uani . . . . . .
C24 C 0.1909(4) 0.2214(2) 0.4709(2) 0.0461 1.0000 Uani . . . . . .
C25 C 0.1732(4) 0.1870(2) 0.4054(2) 0.0458 1.0000 Uani . . . . . .
C26 C 0.2843(4) 0.1772(2) 0.3707(2) 0.0459 1.0000 Uani . . . . . .
C27 C 0.4149(4) 0.2014(2) 0.4024(2) 0.0367 1.0000 Uani . . . . . .
C100 C 0.3100(5) -0.0237(3) 0.6449(2) 0.0543 1.0000 Uani . . . . . .
B1 B 0.8184(4) 0.4419(2) 0.57319(19) 0.0282 1.0000 Uani . . . . . .
Cl101 Cl 0.46314(13) -0.04781(8) 0.70253(7) 0.0647 1.0000 Uani . . . . . .
Cl102 Cl 0.30725(15) 0.07268(7) 0.62601(7) 0.0669 1.0000 Uani . . . . . .
Cl103 Cl 0.16277(14) -0.04908(9) 0.68159(8) 0.0726 1.0000 Uani . . . . . .
H21 H 1.2696 0.3826 0.6503 0.0544 1.0000 Uiso R . . . . .
H31 H 1.1056 0.4667 0.5769 0.0476 1.0000 Uiso R . . . . .
H41 H 1.2493 0.2687 0.7321 0.0882 1.0000 Uiso R . . . . .
H42 H 1.1091 0.2660 0.7608 0.0880 1.0000 Uiso R . . . . .
H43 H 1.1300 0.2161 0.6953 0.0880 1.0000 Uiso R . . . . .
H61 H 0.8800 0.5983 0.5750 0.0537 1.0000 Uiso R . . . . .
H71 H 0.8169 0.6742 0.6748 0.0651 1.0000 Uiso R . . . . .
H81 H 0.6319 0.6445 0.7629 0.0904 1.0000 Uiso R . . . . .
H82 H 0.7489 0.5978 0.8070 0.0899 1.0000 Uiso R . . . . .
H83 H 0.6075 0.5602 0.7781 0.0898 1.0000 Uiso R . . . . .
H111 H 0.5221 0.1078 0.5239 0.0408 1.0000 Uiso R . . . . .
H121 H 0.6289 -0.0072 0.5494 0.0542 1.0000 Uiso R . . . . .
H131 H 0.8662 -0.0171 0.5617 0.0580 1.0000 Uiso R . . . . .
H141 H 0.9989 0.0910 0.5584 0.0530 1.0000 Uiso R . . . . .
H151 H 0.8912 0.2086 0.5389 0.0401 1.0000 Uiso R . . . . .
H171 H 0.8317 0.2314 0.4227 0.0411 1.0000 Uiso R . . . . .
H181 H 0.9143 0.2979 0.3353 0.0511 1.0000 Uiso R . . . . .
H191 H 0.8136 0.4103 0.2935 0.0521 1.0000 Uiso R . . . . .
H201 H 0.6177 0.4535 0.3354 0.0519 1.0000 Uiso R . . . . .
H211 H 0.5368 0.3888 0.4250 0.0451 1.0000 Uiso R . . . . .
H231 H 0.3330 0.2677 0.5475 0.0424 1.0000 Uiso R . . . . .
H241 H 0.1162 0.2285 0.4948 0.0549 1.0000 Uiso R . . . . .
H251 H 0.0852 0.1708 0.3842 0.0555 1.0000 Uiso R . . . . .
H261 H 0.2730 0.1551 0.3243 0.0549 1.0000 Uiso R . . . . .
H271 H 0.4881 0.1949 0.3780 0.0436 1.0000 Uiso R . . . . .
H1001 H 0.3074 -0.0504 0.5999 0.0668 1.0000 Uiso R . . . . .
H2 H 0.827(3) 0.4623(19) 0.5223(18) 0.0193 1.0000 Uiso . . . . . .
H1 H 0.730(4) 0.397(2) 0.556(2) 0.0357 1.0000 Uiso . . . . . .
H11 H 0.495(4) 0.1748(10) 0.6892(19) 0.0366 1.0000 Uiso D . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          2.548(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 . Se1 . 2.6585(4) yes
Ru1 . S1 . 2.4180(8) yes
Ru1 . S2 . 2.4285(8) yes
Ru1 . P1 . 2.3279(8) yes
Ru1 . C9 . 1.917(4) yes
Ru1 . H1 . 1.73(4) no
Se1 . H11 . 1.367(18) no
S1 . C1 . 1.700(3) yes
S2 . C5 . 1.712(4) yes
P1 . C10 . 1.837(3) yes
P1 . C16 . 1.839(3) yes
P1 . C22 . 1.838(3) yes
O9 . C9 . 1.053(4) yes
N1 . C1 . 1.344(4) yes
N1 . C3 . 1.406(4) yes
N1 . B1 . 1.539(5) yes
N2 . C1 . 1.357(4) yes
N2 . C2 . 1.379(5) yes
N2 . C4 . 1.459(5) yes
N3 . C5 . 1.350(5) yes
N3 . C6 . 1.393(4) yes
N3 . B1 . 1.534(5) yes
N4 . C5 . 1.341(4) yes
N4 . C7 . 1.382(6) yes
N4 . C8 . 1.462(6) yes
C2 . C3 . 1.336(6) yes
C2 . H21 . 0.926 no
C3 . H31 . 0.922 no
C4 . H41 . 0.963 no
C4 . H42 . 0.966 no
C4 . H43 . 0.968 no
C6 . C7 . 1.342(6) yes
C6 . H61 . 0.948 no
C7 . H71 . 0.933 no
C8 . H81 . 0.950 no
C8 . H82 . 0.944 no
C8 . H83 . 0.960 no
C10 . C11 . 1.388(5) yes
C10 . C15 . 1.392(5) yes
C11 . C12 . 1.388(5) yes
C11 . H111 . 0.929 no
C12 . C13 . 1.376(6) yes
C12 . H121 . 0.928 no
C13 . C14 . 1.376(6) yes
C13 . H131 . 0.936 no
C14 . C15 . 1.400(5) yes
C14 . H141 . 0.938 no
C15 . H151 . 0.947 no
C16 . C17 . 1.395(5) yes
C16 . C21 . 1.398(5) yes
C17 . C18 . 1.395(5) yes
C17 . H171 . 0.928 no
C18 . C19 . 1.371(6) yes
C18 . H181 . 0.928 no
C19 . C20 . 1.378(6) yes
C19 . H191 . 0.936 no
C20 . C21 . 1.389(5) yes
C20 . H201 . 0.946 no
C21 . H211 . 0.935 no
C22 . C23 . 1.387(5) yes
C22 . C27 . 1.390(5) yes
C23 . C24 . 1.394(5) yes
C23 . H231 . 0.930 no
C24 . C25 . 1.380(6) yes
C24 . H241 . 0.934 no
C25 . C26 . 1.378(6) yes
C25 . H251 . 0.938 no
C26 . C27 . 1.395(5) yes
C26 . H261 . 0.959 no
C27 . H271 . 0.926 no
C100 . Cl101 . 1.767(5) yes
C100 . Cl102 . 1.746(5) yes
C100 . Cl103 . 1.766(5) yes
C100 . H1001 . 0.981 no
B1 . H2 . 1.05(3) no
B1 . H1 . 1.18(4) 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
Se1 . Ru1 . S1 . 81.44(2) yes
Se1 . Ru1 . S2 . 85.06(2) yes
S1 . Ru1 . S2 . 87.59(3) yes
Se1 . Ru1 . P1 . 92.82(2) yes
S1 . Ru1 . P1 . 94.60(3) yes
S2 . Ru1 . P1 . 176.70(3) yes
Se1 . Ru1 . C9 . 99.67(9) yes
S1 . Ru1 . C9 . 174.02(10) yes
S2 . Ru1 . C9 . 86.66(10) yes
P1 . Ru1 . C9 . 91.21(9) yes
Se1 . Ru1 . H1 . 172.3(13) no
S1 . Ru1 . H1 . 91.7(13) no
S2 . Ru1 . H1 . 98.2(13) no
P1 . Ru1 . H1 . 84.2(13) no
C9 . Ru1 . H1 . 87.5(13) no
Ru1 . Se1 . H11 . 135.9(13) no
Ru1 . S1 . C1 . 101.91(12) yes
Ru1 . S2 . C5 . 101.11(12) yes
Ru1 . P1 . C10 . 117.25(11) yes
Ru1 . P1 . C16 . 111.18(10) yes
C10 . P1 . C16 . 105.97(15) yes
Ru1 . P1 . C22 . 117.48(11) yes
C10 . P1 . C22 . 102.08(15) yes
C16 . P1 . C22 . 101.05(15) yes
C1 . N1 . C3 . 107.3(3) yes
C1 . N1 . B1 . 128.3(3) yes
C3 . N1 . B1 . 124.2(3) yes
C1 . N2 . C2 . 108.5(3) yes
C1 . N2 . C4 . 123.8(3) yes
C2 . N2 . C4 . 127.6(3) yes
C5 . N3 . C6 . 107.6(3) yes
C5 . N3 . B1 . 127.4(3) yes
C6 . N3 . B1 . 124.4(3) yes
C5 . N4 . C7 . 109.0(3) yes
C5 . N4 . C8 . 124.8(4) yes
C7 . N4 . C8 . 126.2(3) yes
S1 . C1 . N2 . 123.9(3) yes
S1 . C1 . N1 . 127.6(3) yes
N2 . C1 . N1 . 108.4(3) yes
N2 . C2 . C3 . 107.6(3) yes
N2 . C2 . H21 . 124.5 no
C3 . C2 . H21 . 127.9 no
N1 . C3 . C2 . 108.1(3) yes
N1 . C3 . H31 . 124.7 no
C2 . C3 . H31 . 127.1 no
N2 . C4 . H41 . 110.1 no
N2 . C4 . H42 . 110.4 no
H41 . C4 . H42 . 108.4 no
N2 . C4 . H43 . 109.9 no
H41 . C4 . H43 . 109.1 no
H42 . C4 . H43 . 109.0 no
S2 . C5 . N3 . 126.3(3) yes
S2 . C5 . N4 . 125.4(3) yes
N3 . C5 . N4 . 108.2(3) yes
N3 . C6 . C7 . 108.1(4) yes
N3 . C6 . H61 . 124.1 no
C7 . C6 . H61 . 127.8 no
N4 . C7 . C6 . 107.1(3) yes
N4 . C7 . H71 . 125.0 no
C6 . C7 . H71 . 127.9 no
N4 . C8 . H81 . 110.0 no
N4 . C8 . H82 . 108.1 no
H81 . C8 . H82 . 110.0 no
N4 . C8 . H83 . 110.4 no
H81 . C8 . H83 . 108.5 no
H82 . C8 . H83 . 109.9 no
Ru1 . C9 . O9 . 176.0(3) yes
P1 . C10 . C11 . 121.0(3) yes
P1 . C10 . C15 . 120.5(3) yes
C11 . C10 . C15 . 118.4(3) yes
C10 . C11 . C12 . 120.9(3) yes
C10 . C11 . H111 . 119.0 no
C12 . C11 . H111 . 120.2 no
C11 . C12 . C13 . 120.2(4) yes
C11 . C12 . H121 . 119.2 no
C13 . C12 . H121 . 120.6 no
C12 . C13 . C14 . 120.1(4) yes
C12 . C13 . H131 . 119.6 no
C14 . C13 . H131 . 120.3 no
C13 . C14 . C15 . 119.8(4) yes
C13 . C14 . H141 . 120.5 no
C15 . C14 . H141 . 119.7 no
C14 . C15 . C10 . 120.5(3) yes
C14 . C15 . H151 . 120.1 no
C10 . C15 . H151 . 119.3 no
P1 . C16 . C17 . 125.1(3) yes
P1 . C16 . C21 . 116.4(3) yes
C17 . C16 . C21 . 118.4(3) yes
C16 . C17 . C18 . 120.1(4) yes
C16 . C17 . H171 . 120.5 no
C18 . C17 . H171 . 119.4 no
C17 . C18 . C19 . 120.7(4) yes
C17 . C18 . H181 . 118.9 no
C19 . C18 . H181 . 120.3 no
C18 . C19 . C20 . 120.0(3) yes
C18 . C19 . H191 . 120.1 no
C20 . C19 . H191 . 119.9 no
C19 . C20 . C21 . 120.0(4) yes
C19 . C20 . H201 . 120.9 no
C21 . C20 . H201 . 119.0 no
C16 . C21 . C20 . 120.8(4) yes
C16 . C21 . H211 . 119.8 no
C20 . C21 . H211 . 119.4 no
P1 . C22 . C23 . 121.8(3) yes
P1 . C22 . C27 . 119.2(3) yes
C23 . C22 . C27 . 119.0(3) yes
C22 . C23 . C24 . 120.1(4) yes
C22 . C23 . H231 . 119.9 no
C24 . C23 . H231 . 120.0 no
C23 . C24 . C25 . 120.3(4) yes
C23 . C24 . H241 . 118.9 no
C25 . C24 . H241 . 120.7 no
C24 . C25 . C26 . 120.1(3) yes
C24 . C25 . H251 . 119.9 no
C26 . C25 . H251 . 120.0 no
C25 . C26 . C27 . 119.7(4) yes
C25 . C26 . H261 . 121.0 no
C27 . C26 . H261 . 119.3 no
C26 . C27 . C22 . 120.7(4) yes
C26 . C27 . H271 . 118.5 no
C22 . C27 . H271 . 120.8 no
Cl101 . C100 . Cl102 . 110.5(3) yes
Cl101 . C100 . Cl103 . 111.0(3) yes
Cl102 . C100 . Cl103 . 110.2(3) yes
Cl101 . C100 . H1001 . 109.3 no
Cl102 . C100 . H1001 . 107.1 no
Cl103 . C100 . H1001 . 108.6 no
N1 . B1 . N3 . 112.2(3) yes
N1 . B1 . H2 . 111.3(18) no
N3 . B1 . H2 . 107.9(19) no
N1 . B1 . H1 . 109.5(19) no
N3 . B1 . H1 . 117.0(19) no
H2 . B1 . H1 . 98(3) no
B1 . H1 . Ru1 . 131(3) no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C17 . H171 . C15 . 130.00 0.928 2.518 3.196(6) yes


####################################################################### 
# 
# 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_KMAb113heated
_database_code_depnum_ccdc_archive 'CCDC 1535758'
_audit_update_record             
;
2017-03-03 deposited with the CCDC.
2017-10-18 downloaded from the CCDC.
;
_audit_creation_date             2016-09-24
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'xcalibur in C:\Users\Kathy\Docu At 16: 1 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                   9.71100(10)
_cell_length_b                   17.5876(2)
_cell_length_c                   19.2544(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.0418(11)
_cell_angle_gamma                90
_cell_volume                     3238.14(3)

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


_cell_formula_units_Z            4

# Given Formula = C28 H28 B1 Cl4 N4 O1 P1 Ru1 S2 
# Dc =      1.61 Fooo =   1584.00 Mu =     88.76 M =    785.35
# Found Formula = C28 H28 B1 Cl4 N4 O1 P1 Ru1 S2 
# Dc =      1.61 FOOO =   1584.00 Mu =     88.76 M =    785.35

_chemical_formula_sum            'C28 H28 B Cl4 N4 O P Ru S2'
_chemical_formula_moiety         'C27 H27 B Cl N4 O P Ru S2, C H Cl3'
_chemical_compound_source        ?
_chemical_formula_weight         785.35


_cell_measurement_reflns_used    23621
_cell_measurement_theta_min      3
_cell_measurement_theta_max      74
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_size_min          0.035
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_max          0.118

_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1584
_exptl_absorpt_coefficient_mu    8.876

# Sheldrick geometric approximatio 0.50 0.73 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_T_max  0.73
_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 and ω'

# 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            43855
_reflns_number_total             6537
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_av_sigmaI/netI    0.0343
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 6537 
# Theoretical number of reflections is about 13119 


_diffrn_reflns_theta_min         3.428
_diffrn_reflns_theta_max         73.853
_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        72.662
_diffrn_measured_fraction_theta_full 1.000


_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_reflns_limit_h_min              -12
_reflns_limit_h_max              11
_reflns_limit_k_min              0
_reflns_limit_k_max              21
_reflns_limit_l_min              0
_reflns_limit_l_max              23

_oxford_diffrn_Wilson_B_factor   2.08
_oxford_diffrn_Wilson_scale      0.10

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

_refine_diff_density_min         -0.58
_refine_diff_density_max         0.59


# 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         6537
_refine_ls_number_restraints     0
_refine_ls_number_parameters     385
_oxford_refine_ls_R_factor_ref   0.0286
_refine_ls_wR_factor_ref         0.0686
_refine_ls_goodness_of_fit_ref   1.0089
_refine_ls_shift/su_max          0.0033154
_refine_ls_shift/su_mean         0.0000535


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        6537
_refine_ls_R_factor_all          0.0286
_refine_ls_wR_factor_all         0.0686

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6163
_refine_ls_R_factor_gt           0.0269
_refine_ls_wR_factor_gt          0.0674

# 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    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² + 3.68P] 
 ,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
Ru1 Ru 0.628427(16) 0.344281(8) 0.605585(8) 0.0207 1.0000 Uani . . . . . .
B1 B 0.8170(3) 0.44232(14) 0.57557(13) 0.0259 1.0000 Uani . . . . . .
S1 S 0.63081(6) 0.42989(3) 0.70445(3) 0.0308 1.0000 Uani . . . . . .
S2 S 0.83432(6) 0.28436(3) 0.67234(3) 0.0287 1.0000 Uani . . . . . .
N1 N 0.7354(2) 0.57372(12) 0.71159(12) 0.0396 1.0000 Uani . . . . . .
N2 N 0.7863(2) 0.50847(10) 0.62276(10) 0.0286 1.0000 Uani . . . . . .
N3 N 0.95238(19) 0.39929(11) 0.60718(10) 0.0274 1.0000 Uani . . . . . .
N4 N 1.1026(2) 0.32140(12) 0.66770(11) 0.0340 1.0000 Uani . . . . . .
P1 P 0.61153(5) 0.26118(3) 0.51033(3) 0.0214 1.0000 Uani . . . . . .
O1 O 0.3884(2) 0.43465(12) 0.53342(10) 0.0452 1.0000 Uani . . . . . .
Cl1 Cl 0.50892(6) 0.25786(3) 0.67270(3) 0.0364 1.0000 Uani . . . . . .
Cl101 Cl 0.16855(9) -0.04341(5) 0.68361(5) 0.0635 1.0000 Uani . . . . . .
Cl102 Cl 0.47119(8) -0.05238(5) 0.70670(4) 0.0556 1.0000 Uani . . . . . .
Cl103 Cl 0.33042(10) 0.07610(5) 0.63323(5) 0.0625 1.0000 Uani . . . . . .
C1 C 0.4693(3) 0.40124(14) 0.55819(12) 0.0289 1.0000 Uani . . . . . .
C11 C 0.7208(2) 0.50545(12) 0.67901(12) 0.0289 1.0000 Uani . . . . . .
C12 C 0.8104(3) 0.62105(15) 0.67495(18) 0.0481 1.0000 Uani . . . . . .
C13 C 0.8414(3) 0.58139(14) 0.61995(16) 0.0414 1.0000 Uani . . . . . .
C14 C 0.6812(4) 0.59260(19) 0.77507(18) 0.0578 1.0000 Uani . . . . . .
C15 C 0.9651(2) 0.33699(12) 0.64837(12) 0.0265 1.0000 Uani . . . . . .
C16 C 1.0874(3) 0.42290(15) 0.60118(14) 0.0367 1.0000 Uani . . . . . .
C17 C 1.1790(3) 0.37522(17) 0.63867(15) 0.0404 1.0000 Uani . . . . . .
C18 C 1.1578(3) 0.25924(18) 0.71379(17) 0.0479 1.0000 Uani . . . . . .
C21 C 0.6994(2) 0.16909(12) 0.52598(11) 0.0248 1.0000 Uani . . . . . .
C22 C 0.8455(2) 0.16509(13) 0.54071(13) 0.0311 1.0000 Uani . . . . . .
C23 C 0.9130(3) 0.09523(15) 0.55225(15) 0.0390 1.0000 Uani . . . . . .
C24 C 0.8359(3) 0.02912(14) 0.55173(15) 0.0433 1.0000 Uani . . . . . .
C25 C 0.6917(3) 0.03288(14) 0.54099(15) 0.0412 1.0000 Uani . . . . . .
C26 C 0.6235(3) 0.10218(13) 0.52754(13) 0.0319 1.0000 Uani . . . . . .
C31 C 0.4343(2) 0.23372(12) 0.46812(12) 0.0265 1.0000 Uani . . . . . .
C32 C 0.4121(3) 0.20458(14) 0.39990(13) 0.0353 1.0000 Uani . . . . . .
C33 C 0.2798(3) 0.18006(16) 0.36814(15) 0.0432 1.0000 Uani . . . . . .
C34 C 0.1687(3) 0.18619(15) 0.40387(16) 0.0426 1.0000 Uani . . . . . .
C35 C 0.1893(3) 0.21651(17) 0.47112(16) 0.0446 1.0000 Uani . . . . . .
C36 C 0.3220(2) 0.24002(15) 0.50368(14) 0.0347 1.0000 Uani . . . . . .
C41 C 0.6791(2) 0.30377(12) 0.43606(11) 0.0259 1.0000 Uani . . . . . .
C42 C 0.6167(3) 0.37176(14) 0.40885(12) 0.0334 1.0000 Uani . . . . . .
C43 C 0.6664(3) 0.41066(14) 0.35587(13) 0.0383 1.0000 Uani . . . . . .
C44 C 0.7795(3) 0.38333(16) 0.32933(13) 0.0391 1.0000 Uani . . . . . .
C45 C 0.8410(3) 0.31588(17) 0.35463(14) 0.0387 1.0000 Uani . . . . . .
C46 C 0.7906(2) 0.27555(14) 0.40734(13) 0.0318 1.0000 Uani . . . . . .
C101 C 0.3205(3) -0.02176(17) 0.64890(15) 0.0455 1.0000 Uani . . . . . .
H121 H 0.8358 0.6727 0.6874 0.0572 1.0000 Uiso . . . . . .
H131 H 0.8928 0.5999 0.5848 0.0506 1.0000 Uiso . . . . . .
H141 H 0.7040 0.6434 0.7895 0.0701 1.0000 Uiso . . . . . .
H143 H 0.7216 0.5591 0.8131 0.0701 1.0000 Uiso . . . . . .
H142 H 0.5824 0.5863 0.7678 0.0701 1.0000 Uiso . . . . . .
H161 H 1.1099 0.4657 0.5742 0.0444 1.0000 Uiso . . . . . .
H171 H 1.2793 0.3778 0.6446 0.0483 1.0000 Uiso . . . . . .
H182 H 1.2572 0.2588 0.7206 0.0599 1.0000 Uiso . . . . . .
H181 H 1.1293 0.2646 0.7586 0.0599 1.0000 Uiso . . . . . .
H183 H 1.1233 0.2119 0.6936 0.0599 1.0000 Uiso . . . . . .
H221 H 0.9003 0.2109 0.5426 0.0376 1.0000 Uiso . . . . . .
H231 H 1.0133 0.0930 0.5610 0.0463 1.0000 Uiso . . . . . .
H241 H 0.8837 -0.0189 0.5588 0.0511 1.0000 Uiso . . . . . .
H251 H 0.6380 -0.0127 0.5428 0.0496 1.0000 Uiso . . . . . .
H261 H 0.5229 0.1041 0.5193 0.0382 1.0000 Uiso . . . . . .
H321 H 0.4891 0.2013 0.3746 0.0432 1.0000 Uiso . . . . . .
H331 H 0.2652 0.1591 0.3211 0.0512 1.0000 Uiso . . . . . .
H341 H 0.0771 0.1692 0.3824 0.0516 1.0000 Uiso . . . . . .
H351 H 0.1110 0.2218 0.4954 0.0532 1.0000 Uiso . . . . . .
H361 H 0.3363 0.2605 0.5506 0.0426 1.0000 Uiso . . . . . .
H421 H 0.5381 0.3917 0.4273 0.0410 1.0000 Uiso . . . . . .
H431 H 0.6223 0.4570 0.3375 0.0445 1.0000 Uiso . . . . . .
H441 H 0.8150 0.4109 0.2931 0.0465 1.0000 Uiso . . . . . .
H451 H 0.9189 0.2963 0.3356 0.0466 1.0000 Uiso . . . . . .
H461 H 0.8337 0.2283 0.4240 0.0387 1.0000 Uiso . . . . . .
H1011 H 0.3162 -0.0480 0.6044 0.0556 1.0000 Uiso . . . . . .
H2 H 0.832(3) 0.4636(19) 0.5214(17) 0.0500 1.0000 Uiso . . . . . .
H1 H 0.723(3) 0.4007(19) 0.5563(17) 0.0500 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          3.113(18)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 . B1 . 2.651(3) yes
Ru1 . S1 . 2.4239(5) yes
Ru1 . S2 . 2.4216(5) yes
Ru1 . P1 . 2.3285(5) yes
Ru1 . Cl1 . 2.4186(6) yes
Ru1 . C1 . 1.932(3) yes
Ru1 . H1 . 1.74(3) no
B1 . N2 . 1.537(3) yes
B1 . N3 . 1.547(3) yes
B1 . H2 . 1.14(3) no
B1 . H1 . 1.18(3) no
S1 . C11 . 1.708(2) yes
S2 . C15 . 1.699(2) yes
N1 . C11 . 1.351(3) yes
N1 . C12 . 1.379(4) yes
N1 . C14 . 1.451(4) yes
N2 . C11 . 1.349(3) yes
N2 . C13 . 1.394(3) yes
N3 . C15 . 1.346(3) yes
N3 . C16 . 1.399(3) yes
N4 . C15 . 1.351(3) yes
N4 . C17 . 1.380(3) yes
N4 . C18 . 1.451(3) yes
P1 . C21 . 1.831(2) yes
P1 . C31 . 1.835(2) yes
P1 . C41 . 1.834(2) yes
O1 . C1 . 1.030(3) yes
Cl101 . C101 . 1.765(3) yes
Cl102 . C101 . 1.761(3) yes
Cl103 . C101 . 1.753(3) yes
C12 . C13 . 1.345(4) yes
C12 . H121 . 0.960 no
C13 . H131 . 0.965 no
C14 . H141 . 0.950 no
C14 . H143 . 0.968 no
C14 . H142 . 0.952 no
C16 . C17 . 1.339(4) yes
C16 . H161 . 0.962 no
C17 . H171 . 0.962 no
C18 . H182 . 0.951 no
C18 . H181 . 0.956 no
C18 . H183 . 0.955 no
C21 . C22 . 1.400(3) yes
C21 . C26 . 1.392(3) yes
C22 . C23 . 1.392(3) yes
C22 . H221 . 0.962 no
C23 . C24 . 1.382(4) yes
C23 . H231 . 0.960 no
C24 . C25 . 1.381(4) yes
C24 . H241 . 0.962 no
C25 . C26 . 1.390(4) yes
C25 . H251 . 0.960 no
C26 . H261 . 0.962 no
C31 . C32 . 1.391(3) yes
C31 . C36 . 1.390(3) yes
C32 . C33 . 1.391(3) yes
C32 . H321 . 0.963 no
C33 . C34 . 1.382(4) yes
C33 . H331 . 0.965 no
C34 . C35 . 1.382(4) yes
C34 . H341 . 0.961 no
C35 . C36 . 1.394(3) yes
C35 . H351 . 0.964 no
C36 . H361 . 0.959 no
C41 . C42 . 1.400(3) yes
C41 . C46 . 1.391(3) yes
C42 . C43 . 1.383(3) yes
C42 . H421 . 0.962 no
C43 . C44 . 1.376(4) yes
C43 . H431 . 0.958 no
C44 . C45 . 1.379(4) yes
C44 . H441 . 0.961 no
C45 . C46 . 1.395(3) yes
C45 . H451 . 0.960 no
C46 . H461 . 0.960 no
C101 . H1011 . 0.967 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
B1 . Ru1 . S1 . 81.66(6) yes
B1 . Ru1 . S2 . 82.01(5) yes
S1 . Ru1 . S2 . 87.68(2) yes
B1 . Ru1 . P1 . 101.13(6) yes
S1 . Ru1 . P1 . 176.51(2) yes
S2 . Ru1 . P1 . 94.773(19) yes
B1 . Ru1 . Cl1 . 159.90(5) yes
S1 . Ru1 . Cl1 . 84.87(2) yes
S2 . Ru1 . Cl1 . 82.624(19) yes
P1 . Ru1 . Cl1 . 92.98(2) yes
B1 . Ru1 . C1 . 94.92(8) yes
S1 . Ru1 . C1 . 86.91(6) yes
S2 . Ru1 . C1 . 174.12(7) yes
P1 . Ru1 . C1 . 90.73(6) yes
Cl1 . Ru1 . C1 . 99.17(6) yes
B1 . Ru1 . H1 . 20.0(11) no
S1 . Ru1 . H1 . 98.1(11) no
S2 . Ru1 . H1 . 94.1(10) no
P1 . Ru1 . H1 . 84.3(11) no
Cl1 . Ru1 . H1 . 175.5(11) no
C1 . Ru1 . H1 . 84.4(10) no
Ru1 . B1 . N2 . 98.66(14) yes
Ru1 . B1 . N3 . 99.67(13) yes
N2 . B1 . N3 . 112.15(18) yes
Ru1 . B1 . H2 . 128.1(16) no
N2 . B1 . H2 . 111.2(17) no
N3 . B1 . H2 . 106.4(16) no
N2 . B1 . H1 . 115.9(16) no
N3 . B1 . H1 . 112.2(16) no
H2 . B1 . H1 . 98(2) no
Ru1 . S1 . C11 . 101.15(8) yes
Ru1 . S2 . C15 . 101.87(8) yes
C11 . N1 . C12 . 108.7(2) yes
C11 . N1 . C14 . 124.8(2) yes
C12 . N1 . C14 . 126.5(2) yes
B1 . N2 . C11 . 127.73(19) yes
B1 . N2 . C13 . 123.9(2) yes
C11 . N2 . C13 . 107.8(2) yes
B1 . N3 . C15 . 127.92(19) yes
B1 . N3 . C16 . 124.51(19) yes
C15 . N3 . C16 . 107.44(19) yes
C15 . N4 . C17 . 109.0(2) yes
C15 . N4 . C18 . 124.3(2) yes
C17 . N4 . C18 . 126.7(2) yes
Ru1 . P1 . C21 . 117.31(7) yes
Ru1 . P1 . C31 . 116.48(7) yes
C21 . P1 . C31 . 102.36(10) yes
Ru1 . P1 . C41 . 111.85(7) yes
C21 . P1 . C41 . 105.67(10) yes
C31 . P1 . C41 . 101.38(10) yes
Ru1 . C1 . O1 . 176.4(2) yes
S1 . C11 . N1 . 125.2(2) yes
S1 . C11 . N2 . 126.65(17) yes
N1 . C11 . N2 . 108.2(2) yes
N1 . C12 . C13 . 107.5(2) yes
N1 . C12 . H121 . 125.4 no
C13 . C12 . H121 . 127.1 no
N2 . C13 . C12 . 107.8(2) yes
N2 . C13 . H131 . 125.9 no
C12 . C13 . H131 . 126.3 no
N1 . C14 . H141 . 111.2 no
N1 . C14 . H143 . 109.9 no
H141 . C14 . H143 . 107.9 no
N1 . C14 . H142 . 110.7 no
H141 . C14 . H142 . 109.3 no
H143 . C14 . H142 . 107.8 no
S2 . C15 . N4 . 124.37(18) yes
S2 . C15 . N3 . 127.44(17) yes
N4 . C15 . N3 . 108.2(2) yes
N3 . C16 . C17 . 108.3(2) yes
N3 . C16 . H161 . 125.6 no
C17 . C16 . H161 . 126.1 no
N4 . C17 . C16 . 107.1(2) yes
N4 . C17 . H171 . 126.1 no
C16 . C17 . H171 . 126.8 no
N4 . C18 . H182 . 110.4 no
N4 . C18 . H181 . 110.1 no
H182 . C18 . H181 . 108.9 no
N4 . C18 . H183 . 110.0 no
H182 . C18 . H183 . 108.9 no
H181 . C18 . H183 . 108.5 no
P1 . C21 . C22 . 120.30(17) yes
P1 . C21 . C26 . 121.23(17) yes
C22 . C21 . C26 . 118.4(2) yes
C21 . C22 . C23 . 120.6(2) yes
C21 . C22 . H221 . 120.0 no
C23 . C22 . H221 . 119.4 no
C22 . C23 . C24 . 120.2(2) yes
C22 . C23 . H231 . 119.9 no
C24 . C23 . H231 . 119.9 no
C23 . C24 . C25 . 119.6(2) yes
C23 . C24 . H241 . 119.4 no
C25 . C24 . H241 . 121.0 no
C24 . C25 . C26 . 120.5(2) yes
C24 . C25 . H251 . 119.8 no
C26 . C25 . H251 . 119.7 no
C21 . C26 . C25 . 120.6(2) yes
C21 . C26 . H261 . 119.6 no
C25 . C26 . H261 . 119.9 no
P1 . C31 . C32 . 119.62(18) yes
P1 . C31 . C36 . 121.11(18) yes
C32 . C31 . C36 . 119.3(2) yes
C31 . C32 . C33 . 120.6(2) yes
C31 . C32 . H321 . 119.6 no
C33 . C32 . H321 . 119.8 no
C32 . C33 . C34 . 119.9(2) yes
C32 . C33 . H331 . 120.3 no
C34 . C33 . H331 . 119.8 no
C33 . C34 . C35 . 119.9(2) yes
C33 . C34 . H341 . 120.4 no
C35 . C34 . H341 . 119.7 no
C34 . C35 . C36 . 120.5(3) yes
C34 . C35 . H351 . 119.6 no
C36 . C35 . H351 . 119.9 no
C35 . C36 . C31 . 119.9(2) yes
C35 . C36 . H361 . 120.3 no
C31 . C36 . H361 . 119.8 no
P1 . C41 . C42 . 116.76(17) yes
P1 . C41 . C46 . 124.99(18) yes
C42 . C41 . C46 . 118.2(2) yes
C41 . C42 . C43 . 121.0(2) yes
C41 . C42 . H421 . 119.5 no
C43 . C42 . H421 . 119.6 no
C42 . C43 . C44 . 120.3(2) yes
C42 . C43 . H431 . 120.1 no
C44 . C43 . H431 . 119.6 no
C43 . C44 . C45 . 119.6(2) yes
C43 . C44 . H441 . 120.3 no
C45 . C44 . H441 . 120.1 no
C44 . C45 . C46 . 120.6(2) yes
C44 . C45 . H451 . 119.7 no
C46 . C45 . H451 . 119.7 no
C45 . C46 . C41 . 120.3(2) yes
C45 . C46 . H461 . 119.7 no
C41 . C46 . H461 . 120.0 no
Cl101 . C101 . Cl102 . 110.62(16) yes
Cl101 . C101 . Cl103 . 110.59(17) yes
Cl102 . C101 . Cl103 . 110.17(17) yes
Cl101 . C101 . H1011 . 108.8 no
Cl102 . C101 . H1011 . 108.4 no
Cl103 . C101 . H1011 . 108.2 no
B1 . H1 . Ru1 . 130(2) no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C46 . H461 . C22 . 129.54 0.960 2.492 3.190(4) yes


