# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_KMAb110b(2)
_database_code_depnum_ccdc_archive 'CCDC 1881115'
_audit_update_record             
;
2018-11-26 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;
_audit_creation_date             2017-07-05
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'xcalibur in C:\Users\Kathy\Docu At 21:42 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                   12.21410(10)
_cell_length_b                   24.2890(2)
_cell_length_c                   15.83510(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.4996(7)
_cell_angle_gamma                90
_cell_volume                     4633.35(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'
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'
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'
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'
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'
Ru 0.0552 3.2960 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928
5.3787 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C45 H51 B1 N4 O2 P2 Ru1 S2 
# Dc =      1.32 Fooo =   2000.00 Mu =     45.43 M =    917.89
# Found Formula = C49 H51 B1 N4 O2 P2 Ru1 S2 
# Dc =      1.38 FOOO =   2000.00 Mu =     45.74 M =    965.93

_chemical_formula_sum            'C49 H51 B1 N4 O2 P2 Ru1 S2'
_chemical_formula_moiety         'C45 H41 B N4 O P2 Ru S2, C4 H10 O'
_chemical_compound_source        ?
_chemical_formula_weight         965.93


_cell_measurement_reflns_used    40374
_cell_measurement_theta_min      4
_cell_measurement_theta_max      74
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_size_min          0.076
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_max          0.115

_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2000
_exptl_absorpt_coefficient_mu    4.574

# Sheldrick geometric approximatio 0.69 0.71 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_absorpt_correction_T_min  0.69
_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           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_structure_solution    '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            71935
_reflns_number_total             9370
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_av_sigmaI/netI    0.0367
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 9370 
# Theoretical number of reflections is about 18825 


_diffrn_reflns_theta_min         3.364
_diffrn_reflns_theta_max         74.045
_diffrn_measured_fraction_theta_max 0.996

_diffrn_reflns_theta_full        73.480
_diffrn_measured_fraction_theta_full 1.000


_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_reflns_limit_h_min              -15
_reflns_limit_h_max              14
_reflns_limit_k_min              0
_reflns_limit_k_max              30
_reflns_limit_l_min              0
_reflns_limit_l_max              19

_oxford_diffrn_Wilson_B_factor   1.36
_oxford_diffrn_Wilson_scale      0.13

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

_refine_diff_density_min         -0.39
_refine_diff_density_max         0.43


# 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         9370
_refine_ls_number_restraints     0
_refine_ls_number_parameters     553
_oxford_refine_ls_R_factor_ref   0.0241
_refine_ls_wR_factor_ref         0.0580
_refine_ls_goodness_of_fit_ref   1.0204
_refine_ls_shift/su_max          0.0027063
_refine_ls_shift/su_mean         0.0000787


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        9370
_refine_ls_R_factor_all          0.0241
_refine_ls_wR_factor_all         0.0580

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8891
_refine_ls_R_factor_gt           0.0227
_refine_ls_wR_factor_gt          0.0571

# 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 + 2.67P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

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

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

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


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
B1 B 0.68384(13) 0.45638(7) 0.71061(11) 0.0180 1.0000 Uani . . . . . .
Ru1 Ru 0.830663(8) 0.399475(4) 0.734715(6) 0.0147 1.0000 Uani . . . . . .
P1 P 1.01778(3) 0.357246(15) 0.75990(2) 0.0171 1.0000 Uani . . . . . .
P2 P 0.71391(3) 0.344315(15) 0.79815(2) 0.0164 1.0000 Uani . . . . . .
S1 S 0.91253(3) 0.469105(15) 0.64965(2) 0.0218 1.0000 Uani . . . . . .
S2 S 0.88629(3) 0.453311(15) 0.86693(2) 0.0191 1.0000 Uani . . . . . .
N1 N 0.77451(12) 0.53085(6) 0.53088(9) 0.0251 1.0000 Uani . . . . . .
N2 N 0.69329(10) 0.49008(5) 0.62709(8) 0.0200 1.0000 Uani . . . . . .
N3 N 0.69568(10) 0.49938(5) 0.78658(8) 0.0194 1.0000 Uani . . . . . .
N4 N 0.76037(12) 0.53910(6) 0.90889(9) 0.0242 1.0000 Uani . . . . . .
C1 C 0.79046(13) 0.49778(6) 0.60081(10) 0.0202 1.0000 Uani . . . . . .
C2 C 0.66260(14) 0.54363(7) 0.51197(11) 0.0277 1.0000 Uani . . . . . .
C3 C 0.61298(13) 0.51851(7) 0.57190(10) 0.0248 1.0000 Uani . . . . . .
C4 C 0.86043(16) 0.54672(9) 0.48199(12) 0.0352 1.0000 Uani . . . . . .
C5 C 0.77813(12) 0.49873(6) 0.85368(10) 0.0195 1.0000 Uani . . . . . .
C6 C 0.62362(13) 0.54157(7) 0.79999(11) 0.0251 1.0000 Uani . . . . . .
C7 C 0.66297(15) 0.56596(7) 0.87527(11) 0.0283 1.0000 Uani . . . . . .
C8 C 0.83059(17) 0.55004(8) 0.99070(12) 0.0366 1.0000 Uani . . . . . .
C21 C 1.13531(12) 0.40274(6) 0.74767(10) 0.0196 1.0000 Uani . . . . . .
C22 C 1.13644(13) 0.45675(7) 0.77793(10) 0.0222 1.0000 Uani . . . . . .
C23 C 1.22844(14) 0.49035(7) 0.77636(12) 0.0296 1.0000 Uani . . . . . .
C24 C 1.32066(14) 0.47002(8) 0.74589(12) 0.0316 1.0000 Uani . . . . . .
C25 C 1.32027(13) 0.41659(8) 0.71557(11) 0.0284 1.0000 Uani . . . . . .
C26 C 1.22782(13) 0.38326(7) 0.71560(10) 0.0238 1.0000 Uani . . . . . .
C27 C 1.03444(13) 0.30312(6) 0.68238(10) 0.0214 1.0000 Uani . . . . . .
C28 C 1.01794(13) 0.31740(7) 0.59546(10) 0.0231 1.0000 Uani . . . . . .
C29 C 1.02290(14) 0.27769(8) 0.53331(11) 0.0282 1.0000 Uani . . . . . .
C30 C 1.04317(16) 0.22303(8) 0.55638(12) 0.0331 1.0000 Uani . . . . . .
C31 C 1.05978(18) 0.20861(7) 0.64174(13) 0.0378 1.0000 Uani . . . . . .
C32 C 1.05553(16) 0.24826(7) 0.70476(11) 0.0311 1.0000 Uani . . . . . .
C33 C 1.07679(13) 0.32635(6) 0.86348(10) 0.0226 1.0000 Uani . . . . . .
C34 C 1.18592(17) 0.30728(9) 0.88256(13) 0.0394 1.0000 Uani . . . . . .
C35 C 1.22583(18) 0.28564(11) 0.96308(15) 0.0494 1.0000 Uani . . . . . .
C36 C 1.15887(19) 0.28320(9) 1.02494(13) 0.0428 1.0000 Uani . . . . . .
C37 C 1.05177(17) 0.30255(8) 1.00696(12) 0.0370 1.0000 Uani . . . . . .
C38 C 1.01121(14) 0.32384(7) 0.92621(11) 0.0266 1.0000 Uani . . . . . .
C41 C 0.66955(13) 0.37268(6) 0.89477(10) 0.0202 1.0000 Uani . . . . . .
C42 C 0.73709(13) 0.37057(7) 0.97493(11) 0.0255 1.0000 Uani . . . . . .
C43 C 0.70613(15) 0.39687(7) 1.04535(11) 0.0301 1.0000 Uani . . . . . .
C44 C 0.60808(16) 0.42635(7) 1.03659(11) 0.0311 1.0000 Uani . . . . . .
C45 C 0.54004(16) 0.42903(7) 0.95737(12) 0.0314 1.0000 Uani . . . . . .
C46 C 0.57088(15) 0.40247(7) 0.88699(11) 0.0258 1.0000 Uani . . . . . .
C47 C 0.75836(12) 0.27316(6) 0.82780(10) 0.0200 1.0000 Uani . . . . . .
C48 C 0.73441(13) 0.24461(7) 0.89902(10) 0.0246 1.0000 Uani . . . . . .
C49 C 0.75489(15) 0.18839(7) 0.90744(12) 0.0310 1.0000 Uani . . . . . .
C50 C 0.79923(17) 0.16001(7) 0.84529(14) 0.0377 1.0000 Uani . . . . . .
C51 C 0.82573(18) 0.18821(7) 0.77523(13) 0.0369 1.0000 Uani . . . . . .
C52 C 0.80579(14) 0.24439(7) 0.76675(11) 0.0264 1.0000 Uani . . . . . .
C53 C 0.57812(12) 0.32235(6) 0.73572(10) 0.0212 1.0000 Uani . . . . . .
C54 C 0.50842(14) 0.28866(7) 0.77498(12) 0.0281 1.0000 Uani . . . . . .
C55 C 0.41212(14) 0.26617(7) 0.72833(14) 0.0350 1.0000 Uani . . . . . .
C56 C 0.38392(14) 0.27720(8) 0.64167(14) 0.0362 1.0000 Uani . . . . . .
C57 C 0.45120(15) 0.31111(8) 0.60225(12) 0.0331 1.0000 Uani . . . . . .
C58 C 0.54714(13) 0.33395(7) 0.64886(11) 0.0254 1.0000 Uani . . . . . .
C101 C 0.5050(3) 0.11487(14) 0.7078(2) 0.0784 1.0000 Uani . . . . . .
C102 C 0.4697(3) 0.11599(12) 0.7931(2) 0.0680 1.0000 Uani . . . . . .
C103 C 0.3129(3) 0.11768(14) 0.86129(18) 0.0716 1.0000 Uani . . . . . .
C104 C 0.1905(3) 0.12303(16) 0.8481(2) 0.0835 1.0000 Uani . . . . . .
C105 C 0.78919(12) 0.36583(7) 0.63070(10) 0.0227 1.0000 Uani . . . . . .
O1 O 0.76757(11) 0.34672(6) 0.56304(8) 0.0349 1.0000 Uani . . . . . .
O101 O 0.35332(16) 0.12220(7) 0.78343(11) 0.0572 1.0000 Uani . . . . . .
H11 H 0.592(2) 0.4410(11) 0.7006(16) 0.0500 1.0000 Uiso . . . . . .
H21 H 0.6277 0.5658 0.4658 0.0324 1.0000 Uiso . . . . . .
H31 H 0.5361 0.5199 0.5754 0.0289 1.0000 Uiso . . . . . .
H41 H 0.8296 0.5701 0.4362 0.0430 1.0000 Uiso . . . . . .
H42 H 0.9181 0.5656 0.5183 0.0430 1.0000 Uiso . . . . . .
H43 H 0.8898 0.5146 0.4597 0.0430 1.0000 Uiso . . . . . .
H61 H 0.5579 0.5516 0.7623 0.0290 1.0000 Uiso . . . . . .
H71 H 0.6301 0.5958 0.9007 0.0332 1.0000 Uiso . . . . . .
H81 H 0.9037 0.5585 0.9816 0.0434 1.0000 Uiso . . . . . .
H82 H 0.8015 0.5803 1.0179 0.0434 1.0000 Uiso . . . . . .
H83 H 0.8325 0.5183 1.0261 0.0434 1.0000 Uiso . . . . . .
H221 H 1.0740 0.4707 0.7997 0.0262 1.0000 Uiso . . . . . .
H231 H 1.2281 0.5272 0.7963 0.0355 1.0000 Uiso . . . . . .
H241 H 1.3839 0.4928 0.7458 0.0375 1.0000 Uiso . . . . . .
H251 H 1.3834 0.4027 0.6947 0.0333 1.0000 Uiso . . . . . .
H261 H 1.2275 0.3469 0.6936 0.0285 1.0000 Uiso . . . . . .
H281 H 1.0036 0.3547 0.5791 0.0270 1.0000 Uiso . . . . . .
H291 H 1.0123 0.2879 0.4746 0.0335 1.0000 Uiso . . . . . .
H301 H 1.0452 0.1957 0.5137 0.0391 1.0000 Uiso . . . . . .
H311 H 1.0748 0.1713 0.6577 0.0443 1.0000 Uiso . . . . . .
H321 H 1.0667 0.2378 0.7634 0.0364 1.0000 Uiso . . . . . .
H341 H 1.2327 0.3090 0.8403 0.0466 1.0000 Uiso . . . . . .
H351 H 1.2998 0.2722 0.9755 0.0583 1.0000 Uiso . . . . . .
H361 H 1.1867 0.2685 1.0798 0.0506 1.0000 Uiso . . . . . .
H371 H 1.0057 0.3014 1.0497 0.0436 1.0000 Uiso . . . . . .
H381 H 0.9369 0.3369 0.9139 0.0315 1.0000 Uiso . . . . . .
H421 H 0.8052 0.3509 0.9813 0.0302 1.0000 Uiso . . . . . .
H431 H 0.7526 0.3945 1.0996 0.0355 1.0000 Uiso . . . . . .
H441 H 0.5875 0.4446 1.0846 0.0364 1.0000 Uiso . . . . . .
H451 H 0.4723 0.4490 0.9512 0.0371 1.0000 Uiso . . . . . .
H461 H 0.5241 0.4046 0.8328 0.0303 1.0000 Uiso . . . . . .
H481 H 0.7038 0.2638 0.9419 0.0292 1.0000 Uiso . . . . . .
H491 H 0.7385 0.1694 0.9563 0.0359 1.0000 Uiso . . . . . .
H501 H 0.8112 0.1214 0.8503 0.0446 1.0000 Uiso . . . . . .
H511 H 0.8579 0.1691 0.7330 0.0427 1.0000 Uiso . . . . . .
H521 H 0.8246 0.2635 0.7188 0.0310 1.0000 Uiso . . . . . .
H541 H 0.5271 0.2810 0.8344 0.0333 1.0000 Uiso . . . . . .
H551 H 0.3659 0.2432 0.7559 0.0413 1.0000 Uiso . . . . . .
H561 H 0.3188 0.2615 0.6096 0.0425 1.0000 Uiso . . . . . .
H571 H 0.4317 0.3189 0.5429 0.0392 1.0000 Uiso . . . . . .
H581 H 0.5920 0.3577 0.6213 0.0307 1.0000 Uiso . . . . . .
H1011 H 0.5833 0.1107 0.7137 0.0919 1.0000 Uiso . . . . . .
H1012 H 0.4697 0.0847 0.6761 0.0919 1.0000 Uiso . . . . . .
H1013 H 0.4835 0.1482 0.6782 0.0919 1.0000 Uiso . . . . . .
H1021 H 0.5048 0.1462 0.8249 0.0781 1.0000 Uiso . . . . . .
H1022 H 0.4910 0.0827 0.8228 0.0781 1.0000 Uiso . . . . . .
H1031 H 0.3446 0.1461 0.8989 0.0848 1.0000 Uiso . . . . . .
H1032 H 0.3333 0.0828 0.8864 0.0848 1.0000 Uiso . . . . . .
H1041 H 0.1699 0.1579 0.8231 0.0984 1.0000 Uiso . . . . . .
H1042 H 0.1642 0.1200 0.9012 0.0984 1.0000 Uiso . . . . . .
H1043 H 0.1585 0.0946 0.8107 0.0984 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          2.746(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 . Ru1 . 2.2463(16) yes
B1 . N2 . 1.576(2) yes
B1 . N3 . 1.582(2) yes
B1 . H11 . 1.17(2) no
Ru1 . P1 . 2.4766(4) yes
Ru1 . P2 . 2.3045(4) yes
Ru1 . S1 . 2.4737(4) yes
Ru1 . S2 . 2.4669(4) yes
Ru1 . C105 . 1.8336(16) yes
P1 . C21 . 1.8470(16) yes
P1 . C27 . 1.8328(16) yes
P1 . C33 . 1.8392(16) yes
P2 . C41 . 1.8392(15) yes
P2 . C47 . 1.8488(15) yes
P2 . C53 . 1.8631(15) yes
S1 . C1 . 1.7104(15) yes
S2 . C5 . 1.7074(15) yes
N1 . C1 . 1.356(2) yes
N1 . C2 . 1.385(2) yes
N1 . C4 . 1.455(2) yes
N2 . C1 . 1.334(2) yes
N2 . C3 . 1.3857(19) yes
N3 . C5 . 1.338(2) yes
N3 . C6 . 1.390(2) yes
N4 . C5 . 1.355(2) yes
N4 . C7 . 1.384(2) yes
N4 . C8 . 1.455(2) yes
C2 . C3 . 1.353(2) yes
C2 . H21 . 0.950 no
C3 . H31 . 0.950 no
C4 . H41 . 0.950 no
C4 . H42 . 0.950 no
C4 . H43 . 0.950 no
C6 . C7 . 1.347(2) yes
C6 . H61 . 0.950 no
C7 . H71 . 0.950 no
C8 . H81 . 0.950 no
C8 . H82 . 0.950 no
C8 . H83 . 0.950 no
C21 . C22 . 1.396(2) yes
C21 . C26 . 1.396(2) yes
C22 . C23 . 1.392(2) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.387(3) yes
C23 . H231 . 0.950 no
C24 . C25 . 1.383(3) yes
C24 . H241 . 0.950 no
C25 . C26 . 1.389(2) yes
C25 . H251 . 0.950 no
C26 . H261 . 0.950 no
C27 . C28 . 1.401(2) yes
C27 . C32 . 1.392(2) yes
C28 . C29 . 1.386(2) yes
C28 . H281 . 0.950 no
C29 . C30 . 1.388(3) yes
C29 . H291 . 0.950 no
C30 . C31 . 1.378(3) yes
C30 . H301 . 0.950 no
C31 . C32 . 1.394(2) yes
C31 . H311 . 0.950 no
C32 . H321 . 0.950 no
C33 . C34 . 1.396(2) yes
C33 . C38 . 1.376(2) yes
C34 . C35 . 1.391(3) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.377(3) yes
C35 . H351 . 0.950 no
C36 . C37 . 1.375(3) yes
C36 . H361 . 0.950 no
C37 . C38 . 1.392(2) yes
C37 . H371 . 0.950 no
C38 . H381 . 0.950 no
C41 . C42 . 1.396(2) yes
C41 . C46 . 1.394(2) yes
C42 . C43 . 1.390(2) yes
C42 . H421 . 0.950 no
C43 . C44 . 1.383(3) yes
C43 . H431 . 0.950 no
C44 . C45 . 1.387(3) yes
C44 . H441 . 0.950 no
C45 . C46 . 1.392(2) yes
C45 . H451 . 0.950 no
C46 . H461 . 0.950 no
C47 . C48 . 1.395(2) yes
C47 . C52 . 1.394(2) yes
C48 . C49 . 1.391(2) yes
C48 . H481 . 0.950 no
C49 . C50 . 1.383(3) yes
C49 . H491 . 0.950 no
C50 . C51 . 1.387(3) yes
C50 . H501 . 0.950 no
C51 . C52 . 1.389(2) yes
C51 . H511 . 0.950 no
C52 . H521 . 0.950 no
C53 . C54 . 1.398(2) yes
C53 . C58 . 1.394(2) yes
C54 . C55 . 1.393(2) yes
C54 . H541 . 0.950 no
C55 . C56 . 1.385(3) yes
C55 . H551 . 0.950 no
C56 . C57 . 1.383(3) yes
C56 . H561 . 0.950 no
C57 . C58 . 1.393(2) yes
C57 . H571 . 0.950 no
C58 . H581 . 0.950 no
C101 . C102 . 1.484(5) yes
C101 . H1011 . 0.951 no
C101 . H1012 . 0.950 no
C101 . H1013 . 0.951 no
C102 . O101 . 1.413(4) yes
C102 . H1021 . 0.951 no
C102 . H1022 . 0.950 no
C103 . C104 . 1.480(5) yes
C103 . O101 . 1.406(4) yes
C103 . H1031 . 0.950 no
C103 . H1032 . 0.951 no
C104 . H1041 . 0.950 no
C104 . H1042 . 0.951 no
C104 . H1043 . 0.950 no
C105 . O1 . 1.157(2) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Ru1 . B1 . N2 . 107.17(9) yes
Ru1 . B1 . N3 . 107.87(9) yes
N2 . B1 . N3 . 106.57(12) yes
Ru1 . B1 . H11 . 123.3(13) no
N2 . B1 . H11 . 104.7(12) no
N3 . B1 . H11 . 106.1(12) no
B1 . Ru1 . P1 . 166.36(4) yes
B1 . Ru1 . P2 . 84.13(4) yes
P1 . Ru1 . P2 . 108.061(13) yes
B1 . Ru1 . S1 . 82.53(4) yes
P1 . Ru1 . S1 . 85.734(12) yes
P2 . Ru1 . S1 . 165.856(13) yes
B1 . Ru1 . S2 . 85.32(4) yes
P1 . Ru1 . S2 . 88.010(12) yes
P2 . Ru1 . S2 . 92.396(13) yes
S1 . Ru1 . S2 . 91.163(13) yes
B1 . Ru1 . C105 . 91.55(6) yes
P1 . Ru1 . C105 . 94.07(5) yes
P2 . Ru1 . C105 . 91.91(5) yes
S1 . Ru1 . C105 . 83.80(5) yes
S2 . Ru1 . C105 . 174.39(5) yes
Ru1 . P1 . C21 . 116.61(5) yes
Ru1 . P1 . C27 . 113.00(5) yes
C21 . P1 . C27 . 100.65(7) yes
Ru1 . P1 . C33 . 121.87(5) yes
C21 . P1 . C33 . 98.09(7) yes
C27 . P1 . C33 . 103.54(7) yes
Ru1 . P2 . C41 . 115.68(5) yes
Ru1 . P2 . C47 . 118.51(5) yes
C41 . P2 . C47 . 104.68(7) yes
Ru1 . P2 . C53 . 119.73(5) yes
C41 . P2 . C53 . 100.95(7) yes
C47 . P2 . C53 . 93.76(7) yes
Ru1 . S1 . C1 . 97.13(5) yes
Ru1 . S2 . C5 . 98.00(5) yes
C1 . N1 . C2 . 108.24(13) yes
C1 . N1 . C4 . 124.92(14) yes
C2 . N1 . C4 . 126.74(14) yes
B1 . N2 . C1 . 121.79(12) yes
B1 . N2 . C3 . 130.24(13) yes
C1 . N2 . C3 . 107.88(13) yes
B1 . N3 . C5 . 123.96(12) yes
B1 . N3 . C6 . 128.49(13) yes
C5 . N3 . C6 . 107.46(13) yes
C5 . N4 . C7 . 108.17(13) yes
C5 . N4 . C8 . 124.96(14) yes
C7 . N4 . C8 . 126.82(14) yes
S1 . C1 . N1 . 127.41(12) yes
S1 . C1 . N2 . 123.77(11) yes
N1 . C1 . N2 . 108.82(13) yes
N1 . C2 . C3 . 106.72(14) yes
N1 . C2 . H21 . 126.5 no
C3 . C2 . H21 . 126.8 no
N2 . C3 . C2 . 108.34(14) yes
N2 . C3 . H31 . 125.7 no
C2 . C3 . H31 . 125.9 no
N1 . C4 . H41 . 109.6 no
N1 . C4 . H42 . 109.5 no
H41 . C4 . H42 . 109.5 no
N1 . C4 . H43 . 109.3 no
H41 . C4 . H43 . 109.5 no
H42 . C4 . H43 . 109.4 no
S2 . C5 . N4 . 126.26(12) yes
S2 . C5 . N3 . 124.81(11) yes
N4 . C5 . N3 . 108.92(13) yes
N3 . C6 . C7 . 108.48(14) yes
N3 . C6 . H61 . 125.8 no
C7 . C6 . H61 . 125.8 no
N4 . C7 . C6 . 106.97(14) yes
N4 . C7 . H71 . 126.4 no
C6 . C7 . H71 . 126.7 no
N4 . C8 . H81 . 109.6 no
N4 . C8 . H82 . 109.6 no
H81 . C8 . H82 . 109.5 no
N4 . C8 . H83 . 109.3 no
H81 . C8 . H83 . 109.4 no
H82 . C8 . H83 . 109.5 no
P1 . C21 . C22 . 119.35(12) yes
P1 . C21 . C26 . 121.68(12) yes
C22 . C21 . C26 . 118.74(14) yes
C21 . C22 . C23 . 120.47(15) yes
C21 . C22 . H221 . 119.8 no
C23 . C22 . H221 . 119.7 no
C22 . C23 . C24 . 120.10(16) yes
C22 . C23 . H231 . 120.0 no
C24 . C23 . H231 . 119.9 no
C23 . C24 . C25 . 119.87(16) yes
C23 . C24 . H241 . 120.0 no
C25 . C24 . H241 . 120.1 no
C24 . C25 . C26 . 120.17(15) yes
C24 . C25 . H251 . 119.8 no
C26 . C25 . H251 . 120.0 no
C21 . C26 . C25 . 120.63(15) yes
C21 . C26 . H261 . 119.7 no
C25 . C26 . H261 . 119.7 no
P1 . C27 . C28 . 117.80(12) yes
P1 . C27 . C32 . 123.54(12) yes
C28 . C27 . C32 . 118.53(15) yes
C27 . C28 . C29 . 120.59(15) yes
C27 . C28 . H281 . 119.6 no
C29 . C28 . H281 . 119.9 no
C28 . C29 . C30 . 120.35(16) yes
C28 . C29 . H291 . 119.9 no
C30 . C29 . H291 . 119.8 no
C29 . C30 . C31 . 119.47(16) yes
C29 . C30 . H301 . 120.4 no
C31 . C30 . H301 . 120.2 no
C30 . C31 . C32 . 120.64(17) yes
C30 . C31 . H311 . 119.6 no
C32 . C31 . H311 . 119.8 no
C31 . C32 . C27 . 120.42(16) yes
C31 . C32 . H321 . 119.9 no
C27 . C32 . H321 . 119.7 no
P1 . C33 . C34 . 123.22(13) yes
P1 . C33 . C38 . 118.20(12) yes
C34 . C33 . C38 . 118.53(15) yes
C33 . C34 . C35 . 120.09(18) yes
C33 . C34 . H341 . 119.8 no
C35 . C34 . H341 . 120.1 no
C34 . C35 . C36 . 120.59(18) yes
C34 . C35 . H351 . 119.8 no
C36 . C35 . H351 . 119.6 no
C35 . C36 . C37 . 119.64(17) yes
C35 . C36 . H361 . 120.1 no
C37 . C36 . H361 . 120.2 no
C36 . C37 . C38 . 119.95(18) yes
C36 . C37 . H371 . 119.9 no
C38 . C37 . H371 . 120.1 no
C37 . C38 . C33 . 121.19(16) yes
C37 . C38 . H381 . 119.7 no
C33 . C38 . H381 . 119.1 no
P2 . C41 . C42 . 122.12(12) yes
P2 . C41 . C46 . 119.34(12) yes
C42 . C41 . C46 . 118.17(14) yes
C41 . C42 . C43 . 120.95(16) yes
C41 . C42 . H421 . 119.4 no
C43 . C42 . H421 . 119.7 no
C42 . C43 . C44 . 120.21(17) yes
C42 . C43 . H431 . 119.7 no
C44 . C43 . H431 . 120.1 no
C43 . C44 . C45 . 119.65(15) yes
C43 . C44 . H441 . 120.1 no
C45 . C44 . H441 . 120.2 no
C44 . C45 . C46 . 120.09(16) yes
C44 . C45 . H451 . 119.9 no
C46 . C45 . H451 . 120.0 no
C41 . C46 . C45 . 120.93(16) yes
C41 . C46 . H461 . 119.4 no
C45 . C46 . H461 . 119.7 no
P2 . C47 . C48 . 125.29(12) yes
P2 . C47 . C52 . 115.51(12) yes
C48 . C47 . C52 . 118.55(14) yes
C47 . C48 . C49 . 120.46(16) yes
C47 . C48 . H481 . 119.6 no
C49 . C48 . H481 . 120.0 no
C48 . C49 . C50 . 120.44(16) yes
C48 . C49 . H491 . 119.8 no
C50 . C49 . H491 . 119.8 no
C49 . C50 . C51 . 119.57(16) yes
C49 . C50 . H501 . 120.3 no
C51 . C50 . H501 . 120.1 no
C50 . C51 . C52 . 120.15(17) yes
C50 . C51 . H511 . 120.0 no
C52 . C51 . H511 . 119.9 no
C47 . C52 . C51 . 120.79(16) yes
C47 . C52 . H521 . 119.5 no
C51 . C52 . H521 . 119.7 no
P2 . C53 . C54 . 119.06(12) yes
P2 . C53 . C58 . 122.59(12) yes
C54 . C53 . C58 . 118.09(15) yes
C53 . C54 . C55 . 121.10(17) yes
C53 . C54 . H541 . 119.4 no
C55 . C54 . H541 . 119.5 no
C54 . C55 . C56 . 119.98(17) yes
C54 . C55 . H551 . 120.0 no
C56 . C55 . H551 . 120.0 no
C55 . C56 . C57 . 119.56(16) yes
C55 . C56 . H561 . 120.1 no
C57 . C56 . H561 . 120.3 no
C56 . C57 . C58 . 120.57(17) yes
C56 . C57 . H571 . 119.7 no
C58 . C57 . H571 . 119.8 no
C53 . C58 . C57 . 120.67(16) yes
C53 . C58 . H581 . 119.5 no
C57 . C58 . H581 . 119.8 no
C102 . C101 . H1011 . 110.6 no
C102 . C101 . H1012 . 108.6 no
H1011 . C101 . H1012 . 109.4 no
C102 . C101 . H1013 . 109.5 no
H1011 . C101 . H1013 . 109.3 no
H1012 . C101 . H1013 . 109.4 no
C101 . C102 . O101 . 110.0(3) yes
C101 . C102 . H1021 . 108.9 no
O101 . C102 . H1021 . 109.4 no
C101 . C102 . H1022 . 109.8 no
O101 . C102 . H1022 . 109.4 no
H1021 . C102 . H1022 . 109.4 no
C104 . C103 . O101 . 111.2(2) yes
C104 . C103 . H1031 . 108.8 no
O101 . C103 . H1031 . 109.0 no
C104 . C103 . H1032 . 109.0 no
O101 . C103 . H1032 . 109.3 no
H1031 . C103 . H1032 . 109.4 no
C103 . C104 . H1041 . 109.2 no
C103 . C104 . H1042 . 110.4 no
H1041 . C104 . H1042 . 109.4 no
C103 . C104 . H1043 . 109.0 no
H1041 . C104 . H1043 . 109.4 no
H1042 . C104 . H1043 . 109.4 no
Ru1 . C105 . O1 . 175.76(14) yes
C102 . O101 . C103 . 112.9(2) yes
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
C58 . H581 . C105 . 132.20 0.950 2.396 3.115(3) yes
C58 . H581 . O1 . 134.78 0.950 2.484 3.225(3) 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_KMAc178
_database_code_depnum_ccdc_archive 'CCDC 1881123'
_audit_update_record             
;
2018-11-26 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;
_audit_creation_date             2018-02-03
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'xcalibur in C:\Users\Kathy\Docu At 17:59 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                   8.55650(10)
_cell_length_b                   18.5822(2)
_cell_length_c                   36.1544(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5748.50(5)

_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 0.0181 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'
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'
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'


_cell_formula_units_Z            8

# Given Formula = C25 H26 B1 N4 O1 P2 Ru1 S2 
# Dc =      1.47 Fooo =   2640.00 Mu =     70.28 M =    636.47
# Found Formula = C25 H33 B1 N4 O1 P2 Ru1 S2 
# Dc =      1.49 FOOO =   2640.00 Mu =     70.29 M =    643.52

_chemical_formula_sum            'C25 H33 B1 N4 O1 P2 Ru1 S2'
_chemical_formula_moiety         'C25 H33 B1 N4 O1 P2 Ru1 S2'
_chemical_compound_source        ?
_chemical_formula_weight         643.52


_cell_measurement_reflns_used    22326
_cell_measurement_theta_min      5
_cell_measurement_theta_max      74
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_min          0.051
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_max          0.187

_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2640
_exptl_absorpt_coefficient_mu    7.029

# Sheldrick geometric approximatio 0.50 0.70 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_T_max  0.70
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_structure_solution    '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            42114
_reflns_number_total             5806
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_av_sigmaI/netI    0.0400
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 5806 
# Theoretical number of reflections is about 11638 


_diffrn_reflns_theta_min         4.893
_diffrn_reflns_theta_max         73.820
_diffrn_measured_fraction_theta_max 0.995

_diffrn_reflns_theta_full        72.017
_diffrn_measured_fraction_theta_full 1.000


_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       43
_reflns_limit_h_min              0
_reflns_limit_h_max              10
_reflns_limit_k_min              0
_reflns_limit_k_max              22
_reflns_limit_l_min              0
_reflns_limit_l_max              44

_oxford_diffrn_Wilson_B_factor   1.32
_oxford_diffrn_Wilson_scale      0.33

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

_refine_diff_density_min         -0.76
_refine_diff_density_max         0.73


# 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         5806
_refine_ls_number_restraints     0
_refine_ls_number_parameters     328
_oxford_refine_ls_R_factor_ref   0.0396
_refine_ls_wR_factor_ref         0.0979
_refine_ls_goodness_of_fit_ref   1.0876
_refine_ls_shift/su_max          0.0035468
_refine_ls_shift/su_mean         0.0000569


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        5806
_refine_ls_R_factor_all          0.0396
_refine_ls_wR_factor_all         0.0979

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5659
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_gt          0.0976

# 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 +32.48P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

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

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

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


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
B1 B 0.8805(5) 0.6085(2) 0.55463(11) 0.0181 1.0000 Uani . . . . . .
Ru1 Ru 0.96770(3) 0.640134(14) 0.611156(7) 0.0145 1.0000 Uani . . . . . .
P1 P 1.02078(11) 0.67688(5) 0.67382(2) 0.0174 1.0000 Uani . . . . . .
P2 P 1.17926(11) 0.56740(5) 0.60120(3) 0.0190 1.0000 Uani . . . . . .
S1 S 0.72672(10) 0.71253(5) 0.61247(2) 0.0191 1.0000 Uani . . . . . .
S2 S 0.82185(11) 0.53438(5) 0.63350(2) 0.0199 1.0000 Uani . . . . . .
N1 N 0.5974(4) 0.75816(18) 0.54704(9) 0.0230 1.0000 Uani . . . . . .
N2 N 0.7612(4) 0.66851(17) 0.54184(8) 0.0198 1.0000 Uani . . . . . .
N3 N 0.7809(4) 0.53726(17) 0.55913(9) 0.0209 1.0000 Uani . . . . . .
N4 N 0.6542(4) 0.44907(17) 0.58591(10) 0.0246 1.0000 Uani . . . . . .
C1 C 0.6939(4) 0.71364(19) 0.56589(10) 0.0186 1.0000 Uani . . . . . .
C2 C 0.6028(5) 0.7402(2) 0.50993(11) 0.0288 1.0000 Uani . . . . . .
C3 C 0.7036(5) 0.6843(2) 0.50689(10) 0.0262 1.0000 Uani . . . . . .
C4 C 0.5146(5) 0.8183(2) 0.56319(12) 0.0311 1.0000 Uani . . . . . .
C5 C 0.7486(4) 0.5070(2) 0.59187(10) 0.0200 1.0000 Uani . . . . . .
C6 C 0.7061(5) 0.4973(2) 0.53212(11) 0.0293 1.0000 Uani . . . . . .
C7 C 0.6283(5) 0.4433(2) 0.54826(13) 0.0308 1.0000 Uani . . . . . .
C8 C 0.5959(5) 0.4015(2) 0.61482(13) 0.0321 1.0000 Uani . . . . . .
C21 C 1.0363(6) 0.6095(2) 0.71089(11) 0.0312 1.0000 Uani . . . . . .
C22 C 1.1994(5) 0.7286(2) 0.68055(12) 0.0290 1.0000 Uani . . . . . .
C23 C 0.8709(4) 0.73648(19) 0.69321(9) 0.0168 1.0000 Uani . . . . . .
C24 C 0.8902(5) 0.8104(2) 0.69665(12) 0.0270 1.0000 Uani . . . . . .
C25 C 0.7690(6) 0.8540(2) 0.70861(14) 0.0371 1.0000 Uani . . . . . .
C26 C 0.6267(5) 0.8243(3) 0.71766(12) 0.0322 1.0000 Uani . . . . . .
C27 C 0.6057(5) 0.7511(3) 0.71465(12) 0.0311 1.0000 Uani . . . . . .
C28 C 0.7262(5) 0.7077(2) 0.70219(11) 0.0262 1.0000 Uani . . . . . .
C31 C 1.3425(5) 0.6083(2) 0.57644(12) 0.0304 1.0000 Uani . . . . . .
C32 C 1.1487(5) 0.4857(2) 0.57392(12) 0.0302 1.0000 Uani . . . . . .
C33 C 1.2724(4) 0.52897(19) 0.64236(11) 0.0203 1.0000 Uani . . . . . .
C34 C 1.2038(5) 0.4698(2) 0.66008(12) 0.0256 1.0000 Uani . . . . . .
C35 C 1.2634(5) 0.4441(2) 0.69318(12) 0.0294 1.0000 Uani . . . . . .
C36 C 1.3919(5) 0.4767(2) 0.70935(12) 0.0295 1.0000 Uani . . . . . .
C37 C 1.4638(5) 0.5333(2) 0.69181(12) 0.0268 1.0000 Uani . . . . . .
C38 C 1.4053(5) 0.5597(2) 0.65841(11) 0.0228 1.0000 Uani . . . . . .
C101 C 1.0668(4) 0.7166(2) 0.59011(10) 0.0219 1.0000 Uani . . . . . .
O1 O 1.1271(4) 0.76633(15) 0.57664(8) 0.0300 1.0000 Uani . . . . . .
H11 H 0.962(7) 0.600(3) 0.5320(15) 0.0500 1.0000 Uiso . . . . . .
H21 H 0.5491 0.7664 0.4927 0.0341 1.0000 Uiso . . . . . .
H31 H 0.7327 0.6591 0.4859 0.0314 1.0000 Uiso . . . . . .
H41 H 0.5658 0.8328 0.5853 0.0373 1.0000 Uiso . . . . . .
H42 H 0.5099 0.8556 0.5460 0.0373 1.0000 Uiso . . . . . .
H43 H 0.4120 0.8081 0.5707 0.0373 1.0000 Uiso . . . . . .
H61 H 0.7149 0.5085 0.5082 0.0352 1.0000 Uiso . . . . . .
H71 H 0.5722 0.4056 0.5389 0.0369 1.0000 Uiso . . . . . .
H81 H 0.4946 0.3894 0.6082 0.0380 1.0000 Uiso . . . . . .
H82 H 0.6586 0.3605 0.6172 0.0380 1.0000 Uiso . . . . . .
H83 H 0.5791 0.4258 0.6357 0.0380 1.0000 Uiso . . . . . .
H211 H 1.0467 0.6337 0.7356 0.0373 1.0000 Uiso . . . . . .
H212 H 0.9426 0.5797 0.7106 0.0373 1.0000 Uiso . . . . . .
H213 H 1.1317 0.5800 0.7076 0.0373 1.0000 Uiso . . . . . .
H221 H 1.2832 0.6973 0.6760 0.0345 1.0000 Uiso . . . . . .
H222 H 1.2030 0.7670 0.6640 0.0345 1.0000 Uiso . . . . . .
H223 H 1.2069 0.7434 0.7051 0.0345 1.0000 Uiso . . . . . .
H241 H 0.9809 0.8290 0.6911 0.0329 1.0000 Uiso . . . . . .
H251 H 0.7858 0.9036 0.7099 0.0440 1.0000 Uiso . . . . . .
H261 H 0.5467 0.8546 0.7257 0.0386 1.0000 Uiso . . . . . .
H271 H 0.5108 0.7291 0.7202 0.0370 1.0000 Uiso . . . . . .
H281 H 0.7145 0.6598 0.6998 0.0309 1.0000 Uiso . . . . . .
H311 H 1.2947 0.6213 0.5518 0.0369 1.0000 Uiso . . . . . .
H312 H 1.3880 0.6514 0.5892 0.0369 1.0000 Uiso . . . . . .
H313 H 1.4232 0.5758 0.5724 0.0369 1.0000 Uiso . . . . . .
H321 H 1.2496 0.4602 0.5728 0.0370 1.0000 Uiso . . . . . .
H322 H 1.1102 0.4968 0.5492 0.0370 1.0000 Uiso . . . . . .
H323 H 1.0744 0.4555 0.5866 0.0370 1.0000 Uiso . . . . . .
H341 H 1.1117 0.4493 0.6495 0.0301 1.0000 Uiso . . . . . .
H351 H 1.2145 0.4059 0.7062 0.0350 1.0000 Uiso . . . . . .
H361 H 1.4328 0.4601 0.7313 0.0359 1.0000 Uiso . . . . . .
H371 H 1.5542 0.5563 0.7030 0.0316 1.0000 Uiso . . . . . .
H381 H 1.4554 0.5989 0.6457 0.0267 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.703(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 . Ru1 . 2.253(4) yes
B1 . N2 . 1.581(5) yes
B1 . N3 . 1.583(5) yes
B1 . H11 . 1.09(6) no
Ru1 . P1 . 2.4095(9) yes
Ru1 . P2 . 2.2876(9) yes
Ru1 . S1 . 2.4624(9) yes
Ru1 . S2 . 2.4641(9) yes
Ru1 . C101 . 1.821(4) yes
P1 . C21 . 1.839(4) yes
P1 . C22 . 1.822(4) yes
P1 . C23 . 1.834(4) yes
P2 . C31 . 1.824(4) yes
P2 . C32 . 1.829(4) yes
P2 . C33 . 1.833(4) yes
S1 . C1 . 1.708(4) yes
S2 . C5 . 1.708(4) yes
N1 . C1 . 1.353(5) yes
N1 . C2 . 1.383(5) yes
N1 . C4 . 1.447(5) yes
N2 . C1 . 1.338(5) yes
N2 . C3 . 1.387(5) yes
N3 . C5 . 1.339(5) yes
N3 . C6 . 1.384(5) yes
N4 . C5 . 1.363(5) yes
N4 . C7 . 1.383(6) yes
N4 . C8 . 1.457(5) yes
C2 . C3 . 1.356(6) yes
C2 . H21 . 0.914 no
C3 . H31 . 0.926 no
C4 . H41 . 0.951 no
C4 . H42 . 0.932 no
C4 . H43 . 0.939 no
C6 . C7 . 1.337(6) yes
C6 . H61 . 0.892 no
C7 . H71 . 0.914 no
C8 . H81 . 0.927 no
C8 . H82 . 0.937 no
C8 . H83 . 0.890 no
C21 . H211 . 1.005 no
C21 . H212 . 0.974 no
C21 . H213 . 0.990 no
C22 . H221 . 0.937 no
C22 . H222 . 0.931 no
C22 . H223 . 0.932 no
C23 . C24 . 1.389(5) yes
C23 . C28 . 1.387(5) yes
C24 . C25 . 1.385(6) yes
C24 . H241 . 0.872 no
C25 . C26 . 1.377(7) yes
C25 . H251 . 0.934 no
C26 . C27 . 1.376(7) yes
C26 . H261 . 0.932 no
C27 . C28 . 1.385(6) yes
C27 . H271 . 0.931 no
C28 . H281 . 0.900 no
C31 . H311 . 1.011 no
C31 . H312 . 1.003 no
C31 . H313 . 0.929 no
C32 . H321 . 0.986 no
C32 . H322 . 0.974 no
C32 . H323 . 0.964 no
C33 . C34 . 1.402(5) yes
C33 . C38 . 1.398(5) yes
C34 . C35 . 1.385(6) yes
C34 . H341 . 0.955 no
C35 . C36 . 1.384(6) yes
C35 . H351 . 0.949 no
C36 . C37 . 1.373(6) yes
C36 . H361 . 0.922 no
C37 . C38 . 1.396(6) yes
C37 . H371 . 0.972 no
C38 . H381 . 0.962 no
C101 . O1 . 1.165(5) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Ru1 . B1 . N2 . 107.2(2) yes
Ru1 . B1 . N3 . 107.6(2) yes
N2 . B1 . N3 . 105.8(3) yes
Ru1 . B1 . H11 . 120(3) no
N2 . B1 . H11 . 108(3) no
N3 . B1 . H11 . 107(3) no
B1 . Ru1 . P1 . 171.51(11) yes
B1 . Ru1 . P2 . 88.00(11) yes
P1 . Ru1 . P2 . 99.57(3) yes
B1 . Ru1 . S1 . 83.27(11) yes
P1 . Ru1 . S1 . 89.13(3) yes
P2 . Ru1 . S1 . 171.28(3) yes
B1 . Ru1 . S2 . 85.51(11) yes
P1 . Ru1 . S2 . 90.76(3) yes
P2 . Ru1 . S2 . 88.92(3) yes
S1 . Ru1 . S2 . 90.30(3) yes
B1 . Ru1 . C101 . 88.78(16) yes
P1 . Ru1 . C101 . 94.82(11) yes
P2 . Ru1 . C101 . 91.53(12) yes
S1 . Ru1 . C101 . 88.38(12) yes
S2 . Ru1 . C101 . 174.25(12) yes
Ru1 . P1 . C21 . 120.38(14) yes
Ru1 . P1 . C22 . 115.67(14) yes
C21 . P1 . C22 . 101.6(2) yes
Ru1 . P1 . C23 . 113.50(11) yes
C21 . P1 . C23 . 100.57(18) yes
C22 . P1 . C23 . 102.55(18) yes
Ru1 . P2 . C31 . 115.91(14) yes
Ru1 . P2 . C32 . 117.52(14) yes
C31 . P2 . C32 . 101.0(2) yes
Ru1 . P2 . C33 . 116.53(12) yes
C31 . P2 . C33 . 103.16(19) yes
C32 . P2 . C33 . 100.17(19) yes
Ru1 . S1 . C1 . 97.20(13) yes
Ru1 . S2 . C5 . 97.74(13) yes
C1 . N1 . C2 . 108.7(3) yes
C1 . N1 . C4 . 124.6(3) yes
C2 . N1 . C4 . 126.4(3) yes
B1 . N2 . C1 . 122.0(3) yes
B1 . N2 . C3 . 130.1(3) yes
C1 . N2 . C3 . 107.9(3) yes
B1 . N3 . C5 . 123.6(3) yes
B1 . N3 . C6 . 128.7(3) yes
C5 . N3 . C6 . 107.6(3) yes
C5 . N4 . C7 . 108.1(3) yes
C5 . N4 . C8 . 124.6(3) yes
C7 . N4 . C8 . 127.2(3) yes
S1 . C1 . N1 . 127.2(3) yes
S1 . C1 . N2 . 124.2(3) yes
N1 . C1 . N2 . 108.6(3) yes
N1 . C2 . C3 . 106.5(3) yes
N1 . C2 . H21 . 121.1 no
C3 . C2 . H21 . 132.3 no
N2 . C3 . C2 . 108.3(3) yes
N2 . C3 . H31 . 123.0 no
C2 . C3 . H31 . 128.7 no
N1 . C4 . H41 . 109.4 no
N1 . C4 . H42 . 109.0 no
H41 . C4 . H42 . 111.8 no
N1 . C4 . H43 . 114.7 no
H41 . C4 . H43 . 104.1 no
H42 . C4 . H43 . 107.7 no
S2 . C5 . N4 . 126.3(3) yes
S2 . C5 . N3 . 125.3(3) yes
N4 . C5 . N3 . 108.3(3) yes
N3 . C6 . C7 . 108.9(4) yes
N3 . C6 . H61 . 121.2 no
C7 . C6 . H61 . 129.8 no
N4 . C7 . C6 . 107.0(3) yes
N4 . C7 . H71 . 120.5 no
C6 . C7 . H71 . 132.4 no
N4 . C8 . H81 . 106.4 no
N4 . C8 . H82 . 111.4 no
H81 . C8 . H82 . 111.2 no
N4 . C8 . H83 . 110.8 no
H81 . C8 . H83 . 101.0 no
H82 . C8 . H83 . 115.2 no
P1 . C21 . H211 . 110.5 no
P1 . C21 . H212 . 108.6 no
H211 . C21 . H212 . 109.6 no
P1 . C21 . H213 . 110.4 no
H211 . C21 . H213 . 106.4 no
H212 . C21 . H213 . 111.3 no
P1 . C22 . H221 . 106.9 no
P1 . C22 . H222 . 110.3 no
H221 . C22 . H222 . 109.7 no
P1 . C22 . H223 . 109.9 no
H221 . C22 . H223 . 107.3 no
H222 . C22 . H223 . 112.6 no
P1 . C23 . C24 . 123.2(3) yes
P1 . C23 . C28 . 118.7(3) yes
C24 . C23 . C28 . 117.9(4) yes
C23 . C24 . C25 . 121.1(4) yes
C23 . C24 . H241 . 118.4 no
C25 . C24 . H241 . 120.5 no
C24 . C25 . C26 . 120.2(4) yes
C24 . C25 . H251 . 118.4 no
C26 . C25 . H251 . 121.3 no
C25 . C26 . C27 . 119.5(4) yes
C25 . C26 . H261 . 118.8 no
C27 . C26 . H261 . 121.7 no
C26 . C27 . C28 . 120.3(4) yes
C26 . C27 . H271 . 122.0 no
C28 . C27 . H271 . 117.7 no
C23 . C28 . C27 . 121.1(4) yes
C23 . C28 . H281 . 117.3 no
C27 . C28 . H281 . 121.7 no
P2 . C31 . H311 . 102.9 no
P2 . C31 . H312 . 113.9 no
H311 . C31 . H312 . 111.7 no
P2 . C31 . H313 . 112.0 no
H311 . C31 . H313 . 108.6 no
H312 . C31 . H313 . 107.6 no
P2 . C32 . H321 . 107.2 no
P2 . C32 . H322 . 111.6 no
H321 . C32 . H322 . 111.2 no
P2 . C32 . H323 . 108.8 no
H321 . C32 . H323 . 108.4 no
H322 . C32 . H323 . 109.5 no
P2 . C33 . C34 . 119.6(3) yes
P2 . C33 . C38 . 122.1(3) yes
C34 . C33 . C38 . 118.1(4) yes
C33 . C34 . C35 . 120.7(4) yes
C33 . C34 . H341 . 118.3 no
C35 . C34 . H341 . 120.9 no
C34 . C35 . C36 . 120.5(4) yes
C34 . C35 . H351 . 121.5 no
C36 . C35 . H351 . 117.9 no
C35 . C36 . C37 . 119.7(4) yes
C35 . C36 . H361 . 121.3 no
C37 . C36 . H361 . 119.0 no
C36 . C37 . C38 . 120.5(4) yes
C36 . C37 . H371 . 120.0 no
C38 . C37 . H371 . 119.5 no
C33 . C38 . C37 . 120.5(4) yes
C33 . C38 . H381 . 118.3 no
C37 . C38 . H381 . 121.2 no
Ru1 . C101 . O1 . 178.5(3) yes
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
C4 . H43 . O1 1_455 166.7(3) 0.939 2.567 3.488(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_kmac181(3)_scale
_database_code_depnum_ccdc_archive 'CCDC 1881116'
_audit_update_record             
;
2018-11-26 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;
_audit_creation_date             2018-07-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H32 B N4 O P Ru S2, C H Cl3'
_chemical_formula_sum            'C36 H33 B Cl3 N4 O P Ru S2'
_chemical_formula_weight         850.98
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H33 B N4 O P Ru S2 Cl3'
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                   9.9810(7)
_cell_length_b                   11.0018(6)
_cell_length_c                   19.3279(8)
_cell_angle_alpha                73.725(4)
_cell_angle_beta                 82.147(4)
_cell_angle_gamma                65.670(6)
_cell_volume                     1855.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10533
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.4880
_cell_measurement_theta_min      4.8480
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.149
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             864
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 3 7 0.0310
2 4 -8 0.0290
3 -5 -4 0.0327
-1 -7 -4 0.0219
1 7 4 0.0219
6 2 5 0.0462
-6 -2 -5 0.0462
-3 -4 7 0.0255

_exptl_crystal_size_max          0.113
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.044
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
-3.0000 3.0001 7.0015 -0.1090 -0.5862 0.7313
2.0000 4.0001 -7.9980 0.2138 0.8794 0.4369
3.0000 -5.0001 -4.0026 0.1017 0.2721 -1.0526
-1.0000 -7.0002 -4.0030 -0.4515 0.0158 -0.9135
1.0000 7.0002 4.0030 0.4515 -0.0158 0.9135
6.0000 2.0000 5.0000 0.8998 -0.0527 -0.3937
-6.0000 -2.0000 -5.0000 -0.8998 0.0527 0.3937
-3.0000 -4.0001 6.9981 -0.3555 -0.8449 -0.3201

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21826
_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         73.936
_diffrn_reflns_theta_min         4.553
_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      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      9.00  87.00   1.00    2.00    --   36.95  19.00  60.00   78
  2  ω     60.00  99.00   1.00    2.00    --   36.95  57.00  60.00   39
  3  ω     49.00 104.00   1.00    2.00    --   36.95  57.00 -60.00   55
  4  ω     92.00 126.00   1.00    5.00    --  111.00 -50.00 -90.00   34
  5  ω    100.00 128.00   1.00    5.00    --  111.00 -38.00-120.00   28
  6  ω     94.00 136.00   1.00    5.00    --  111.00 -77.00-120.00   42
  7  ω     87.00 120.00   1.00    5.00    --  111.00-124.00-115.00   33
  8  ω     82.00 114.00   1.00    5.00    --  111.00-111.00-120.00   32
  9  ω     70.00  98.00   1.00    5.00    --  111.00-111.00 -30.00   28
 10  ω     99.00 124.00   1.00    5.00    --  111.00 -77.00   0.00   25
 11  ω     99.00 124.00   1.00    5.00    --  111.00 -64.00   0.00   25
 12  ω    104.00 129.00   1.00    5.00    --  111.00 -38.00  60.00   25
 13  ω     87.00 114.00   1.00    5.00    --  111.00 -92.00  90.00   27
 14  ω    103.00 128.00   1.00    5.00    --  111.00 -50.00 150.00   25
 15  ω     81.00 115.00   1.00    5.00    --  111.00-111.00 150.00   34
 16  ω     78.00 105.00   1.00    5.00    --  111.00 -64.00 120.00   27
 17  ω     81.00 114.00   1.00    5.00    --  111.00 -28.00  44.36   33
 18  ω    107.00 133.00   1.00    5.00    --  111.00  25.00 -30.00   26
 19  ω    100.00 172.00   1.00    5.00    --  111.00  38.00   0.00   72
 20  ω    133.00 169.00   1.00    5.00    --  111.00  50.00  60.00   36
 21  ω    145.00 176.00   1.00    5.00    --  111.00  38.00 120.00   31
 22  ω    105.00 177.00   1.00    5.00    --  111.00 111.00   0.00   72
 23  ω    113.00 147.00   1.00    5.00    --  111.00  64.00-120.00   34
 24  ω    136.00 178.00   1.00    5.00    --  111.00  64.00-150.00   42
 25  ω    129.00 178.00   1.00    5.00    --  111.00  25.00-180.00   49
 26  ω    111.00 136.00   1.00    5.00    --  111.00  50.00-180.00   25
 27  ω    102.00 128.00   1.00    5.00    --  111.00  64.00-150.00   26
 28  ω     86.00 164.00   1.00    5.00    --  111.00  25.00 -90.00   78
 29  ω     85.00 117.00   1.00    5.00    --  111.00  77.00  30.00   32
 30  ω     95.00 139.00   1.00    5.00    --  111.00  38.00 120.00   44
 31  ω     58.00 100.00   1.00    5.00    --  111.00 -77.00 120.00   42
 32  ω     63.00  89.00   1.00    5.00    --  111.00-111.00  90.00   26
 33  ω     42.00 115.00   1.00    5.00    --  111.00-111.00  60.00   73
 34  ω     62.00 107.00   1.00    5.00    --  111.00 -92.00 -30.00   45
 35  ω     70.00 114.00   1.00    5.00    --  111.00-111.00 -60.00   44
 36  ω     49.00  75.00   1.00    5.00    --  111.00 -38.00  60.00   26
 37  ω     56.00 104.00   1.00    5.00    --  111.00 -16.00  59.41   48
 38  ω     52.00 115.00   1.00    5.00    --  111.00 -50.00  60.00   63
 39  ω     42.00  68.00   1.00    5.00    --  111.00-111.00   0.00   26
 40  ω     51.00  77.00   1.00    5.00    --  111.00-111.00 -90.00   26
 41  ω     45.00  70.00   1.00    5.00    --  111.00-111.00-150.00   25
 42  ω     44.00 128.00   1.00    5.00    --  111.00 -50.00-150.00   84
 43  ω     43.00  75.00   1.00    5.00    --  111.00 -38.00-120.00   32
 44  ω     39.00  85.00   1.00    2.00    --   36.95-125.00-180.00   46
 45  ω     24.00  76.00   1.00    2.00    --   36.95 -99.00 -90.00   52
 46  ω     29.00  82.00   1.00    2.00    --   36.95-125.00  60.00   53
 47  ω     26.00  51.00   1.00    2.00    --   36.95 -57.00 150.00   25
 48  ω     16.00  43.00   1.00    2.00    --   36.95 -38.00 120.00   27
 49  ω     20.00  61.00   1.00    2.00    --   36.95  38.00 150.00   41
 50  ω     54.00  90.00   1.00    5.00    --  111.00 -50.00 150.00   36
 51  ω     43.00  71.00   1.00    5.00    --  111.00 -92.00  90.00   28
 52  ω    -31.00  -3.00   1.00    2.00    --   36.95 -38.00 120.00   28
 53  ω    -30.00  10.00   1.00    2.00    --   36.95 -57.00 150.00   40
 54  ω   -101.00 -62.00   1.00    2.00    --  -36.95-148.00  80.00   39
 55  ω     23.00  86.00   1.00    2.00    --   36.95  57.00 -90.00   63
 56  ω     67.00  93.00   1.00    5.00    --  111.00 178.00-150.00   26
 57  ω    105.00 130.00   1.00    5.00    --  111.00 178.00-150.00   25
 58  ω     94.00 136.00   1.00    5.00    --  111.00 178.00   0.00   42
 59  ω     68.00 124.00   1.00    5.00    --  111.00 178.00 150.00   56
 60  ω    -29.00  -2.00   1.00    2.00    --  -36.95 125.00  30.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1206779000
_diffrn_orient_matrix_UB_12      0.0352150000
_diffrn_orient_matrix_UB_13      0.0210557000
_diffrn_orient_matrix_UB_21      0.0455878000
_diffrn_orient_matrix_UB_22      0.0370026000
_diffrn_orient_matrix_UB_23      -0.0800412000
_diffrn_orient_matrix_UB_31      -0.1098627000
_diffrn_orient_matrix_UB_32      0.1501884000
_diffrn_orient_matrix_UB_33      -0.0069849000
_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                6775
_reflns_number_total             7474
_reflns_odcompleteness_completeness 98.54
_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         1.372
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         7474
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0471P)²+1.2846P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0834
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H36,H1A,H1B} of C36
 At 1.5 times of:
  {H18A,H18B,H18C} of C18, {H14A,H14B,H14C} of C14
2.a Ternary CH refined with riding coordinates:
 C51(H51)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13), C16(H16),
 C17(H17), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29),
  C30(H30), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C18(H18A,H18B,H18C)
;
_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 0.19780(2) 0.65530(2) 0.71195(2) 0.01822(6) Uani 1 1 d . . . . .
S1 S 0.45544(6) 0.51640(6) 0.68424(3) 0.02232(12) Uani 1 1 d . . . . .
S2 S 0.13256(6) 0.68657(6) 0.58960(3) 0.02319(12) Uani 1 1 d . . . . .
P1 P 0.27067(6) 0.61085(6) 0.82868(3) 0.01912(12) Uani 1 1 d . . . . .
O1 O -0.1148(2) 0.8385(2) 0.73600(12) 0.0363(4) Uani 1 1 d . . . . .
N1 N 0.4616(2) 0.7745(2) 0.64570(11) 0.0214(4) Uani 1 1 d . . . . .
N2 N 0.6765(2) 0.6075(2) 0.64275(12) 0.0247(4) Uani 1 1 d . . . . .
N3 N 0.2363(2) 0.8901(2) 0.56825(11) 0.0213(4) Uani 1 1 d . . . . .
N4 N 0.1580(2) 0.8797(2) 0.47052(11) 0.0255(4) Uani 1 1 d . . . . .
C1 C 0.0033(3) 0.7674(2) 0.72873(12) 0.0215(5) Uani 1 1 d . . . . .
C2 C 0.1390(3) 0.4918(3) 0.73887(13) 0.0236(5) Uani 1 1 d . . . . .
C3 C 0.0917(3) 0.4031(3) 0.75583(14) 0.0262(5) Uani 1 1 d . . . . .
C4 C 0.0221(3) 0.3054(3) 0.77820(14) 0.0250(5) Uani 1 1 d . . . . .
C5 C -0.0941(3) 0.3265(3) 0.82913(18) 0.0367(6) Uani 1 1 d . . . . .
H5 H -0.120475 0.399097 0.850735 0.044 Uiso 1 1 calc R . . . .
C6 C -0.1703(4) 0.2408(4) 0.8479(2) 0.0452(8) Uani 1 1 d . . . . .
H6 H -0.247974 0.256941 0.881307 0.054 Uiso 1 1 calc R . . . .
C7 C -0.1307(3) 0.1307(3) 0.81664(19) 0.0404(7) Uani 1 1 d . . . . .
H7 H -0.180578 0.072182 0.829720 0.048 Uiso 1 1 calc R . . . .
C8 C -0.0167(3) 0.1089(3) 0.76613(16) 0.0323(6) Uani 1 1 d . . . . .
H8 H 0.008592 0.036558 0.744463 0.039 Uiso 1 1 calc R . . . .
C9 C 0.0604(3) 0.1941(3) 0.74737(15) 0.0282(5) Uani 1 1 d . . . . .
H9 H 0.138241 0.177016 0.714020 0.034 Uiso 1 1 calc R . . . .
C11 C 0.1785(2) 0.8212(2) 0.54219(13) 0.0215(4) Uani 1 1 d . . . . .
C12 C 0.2531(3) 0.9935(3) 0.51085(14) 0.0280(5) Uani 1 1 d . . . . .
H12 H 0.290776 1.056467 0.513652 0.034 Uiso 1 1 calc R . . . .
C13 C 0.2056(3) 0.9864(3) 0.45105(14) 0.0289(5) Uani 1 1 d . . . . .
H13 H 0.204901 1.042765 0.405021 0.035 Uiso 1 1 calc R . . . .
C14 C 0.1043(3) 0.8331(3) 0.42101(15) 0.0356(6) Uani 1 1 d . . . . .
H14A H 0.184425 0.788728 0.391126 0.053 Uiso 1 1 calc GR . . . .
H14B H 0.030739 0.910637 0.391275 0.053 Uiso 1 1 calc GR . . . .
H14C H 0.062207 0.769078 0.447904 0.053 Uiso 1 1 calc GR . . . .
C15 C 0.5309(3) 0.6372(2) 0.65608(12) 0.0210(4) Uani 1 1 d . . . . .
C16 C 0.5671(3) 0.8311(3) 0.62507(14) 0.0266(5) Uani 1 1 d . . . . .
H16 H 0.549182 0.924240 0.614599 0.032 Uiso 1 1 calc R . . . .
C17 C 0.6991(3) 0.7282(3) 0.62290(14) 0.0278(5) Uani 1 1 d . . . . .
H17 H 0.788695 0.736767 0.610383 0.033 Uiso 1 1 calc R . . . .
C18 C 0.7882(3) 0.4709(3) 0.64227(17) 0.0353(6) Uani 1 1 d . . . . .
H18A H 0.771961 0.404414 0.682998 0.053 Uiso 1 1 calc GR . . . .
H18B H 0.883873 0.470235 0.644868 0.053 Uiso 1 1 calc GR . . . .
H18C H 0.782253 0.448257 0.598610 0.053 Uiso 1 1 calc GR . . . .
C21 C 0.3768(3) 0.4339(3) 0.87905(13) 0.0230(5) Uani 1 1 d . . . . .
C22 C 0.4109(3) 0.3197(3) 0.85183(14) 0.0255(5) Uani 1 1 d . . . . .
H22 H 0.382331 0.331337 0.805776 0.031 Uiso 1 1 calc R . . . .
C23 C 0.4878(3) 0.1878(3) 0.89379(16) 0.0305(5) Uani 1 1 d . . . . .
H23 H 0.510095 0.111616 0.875616 0.037 Uiso 1 1 calc R . . . .
C24 C 0.5315(3) 0.1693(3) 0.96249(16) 0.0320(6) Uani 1 1 d . . . . .
H24 H 0.583157 0.081103 0.990090 0.038 Uiso 1 1 calc R . . . .
C25 C 0.4980(3) 0.2826(3) 0.98992(14) 0.0300(5) Uani 1 1 d . . . . .
H25 H 0.526914 0.270628 1.035938 0.036 Uiso 1 1 calc R . . . .
C26 C 0.4209(3) 0.4143(3) 0.94831(14) 0.0261(5) Uani 1 1 d . . . . .
H26 H 0.398439 0.490078 0.966799 0.031 Uiso 1 1 calc R . . . .
C27 C 0.3890(3) 0.7004(3) 0.82900(12) 0.0220(5) Uani 1 1 d . . . . .
C28 C 0.5421(3) 0.6329(3) 0.82485(13) 0.0237(5) Uani 1 1 d . . . . .
H28 H 0.584870 0.538569 0.828847 0.028 Uiso 1 1 calc R . . . .
C29 C 0.6308(3) 0.7074(3) 0.81471(15) 0.0298(5) Uani 1 1 d . . . . .
H29 H 0.732396 0.662806 0.810661 0.036 Uiso 1 1 calc R . . . .
C30 C 0.5681(3) 0.8474(3) 0.81066(15) 0.0318(6) Uani 1 1 d . . . . .
H30 H 0.627623 0.896054 0.805270 0.038 Uiso 1 1 calc R . . . .
C31 C 0.4170(3) 0.9145(3) 0.81463(15) 0.0297(5) Uani 1 1 d . . . . .
H31 H 0.374940 1.008454 0.811812 0.036 Uiso 1 1 calc R . . . .
C32 C 0.3275(3) 0.8421(3) 0.82282(14) 0.0258(5) Uani 1 1 d . . . . .
H32 H 0.225852 0.888481 0.824191 0.031 Uiso 1 1 calc R . . . .
C33 C 0.1200(3) 0.6656(3) 0.89375(13) 0.0259(5) Uani 1 1 d . . . . .
C34 C 0.1157(3) 0.7405(3) 0.94225(16) 0.0361(6) Uani 1 1 d . . . . .
H34 H 0.192844 0.766888 0.942835 0.043 Uiso 1 1 calc R . . . .
C35 C -0.0039(4) 0.7757(4) 0.98963(18) 0.0466(8) Uani 1 1 d . . . . .
H35 H -0.007548 0.827599 1.020957 0.056 Uiso 1 1 calc R . . . .
C36 C -0.1178(3) 0.7340(4) 0.99058(17) 0.0482(8) Uani 1 1 d . . . . .
H36 H -0.197598 0.757761 1.022384 0.058 Uiso 1 1 calc R . . . .
H1A H 0.229(5) 0.806(4) 0.693(2) 0.058 Uiso 1 1 d R . . . .
H1B H 0.267(5) 0.966(4) 0.658(2) 0.058 Uiso 1 1 d R . . . .
C37 C -0.1121(3) 0.6572(4) 0.94420(17) 0.0455(8) Uani 1 1 d . . . . .
H37 H -0.187156 0.627183 0.945493 0.055 Uiso 1 1 calc R . . . .
C38 C 0.0050(3) 0.6241(3) 0.89547(15) 0.0344(6) Uani 1 1 d . . . . .
H38 H 0.006715 0.573796 0.863663 0.041 Uiso 1 1 calc R . . . .
B1 B 0.2948(3) 0.8596(3) 0.64394(14) 0.0210(5) Uani 1 1 d . . . . .
Cl52 Cl 0.80570(9) 0.67184(9) 0.43826(5) 0.04691(18) Uani 1 1 d . . . . .
Cl53 Cl 0.56139(10) 0.81497(8) 0.34001(4) 0.04639(18) Uani 1 1 d . . . . .
Cl54 Cl 0.52506(8) 0.65423(8) 0.48212(4) 0.04229(17) Uani 1 1 d . . . . .
C51 C 0.6477(3) 0.6675(3) 0.40902(15) 0.0325(6) Uani 1 1 d . . . . .
H51 H 0.678106 0.586058 0.389999 0.039 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 S1 2.4656(6) . ?
Ru1 S2 2.4321(6) . ?
Ru1 P1 2.3228(6) . ?
Ru1 C1 1.864(2) . ?
Ru1 C2 2.028(3) . ?
Ru1 H1A 1.74(4) . ?
S1 C15 1.714(2) . ?
S2 C11 1.711(2) . ?
P1 C21 1.838(2) . ?
P1 C27 1.825(2) . ?
P1 C33 1.835(3) . ?
O1 C1 1.131(3) . ?
N1 C15 1.345(3) . ?
N1 C16 1.393(3) . ?
N1 B1 1.537(3) . ?
N2 C15 1.356(3) . ?
N2 C17 1.378(3) . ?
N2 C18 1.457(3) . ?
N3 C11 1.347(3) . ?
N3 C12 1.398(3) . ?
N3 B1 1.547(3) . ?
N4 C11 1.358(3) . ?
N4 C13 1.381(3) . ?
N4 C14 1.452(3) . ?
C2 C3 1.200(4) . ?
C3 C4 1.448(3) . ?
C4 C5 1.401(4) . ?
C4 C9 1.401(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.392(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.381(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.389(4) . ?
C9 H9 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.341(4) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C16 H16 0.9300 . ?
C16 C17 1.342(4) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C21 C22 1.394(4) . ?
C21 C26 1.397(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.395(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.389(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.388(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.390(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.400(3) . ?
C27 C32 1.396(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.397(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.386(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.381(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.391(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.397(4) . ?
C33 C38 1.393(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.390(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.387(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.375(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.388(4) . ?
C38 H38 0.9300 . ?
B1 H1A 1.24(4) . ?
B1 H1B 1.19(4) . ?
Cl52 C51 1.769(3) . ?
Cl53 C51 1.761(3) . ?
Cl54 C51 1.754(3) . ?
C51 H51 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
S1 Ru1 H1A 93.0(14) . . ?
S2 Ru1 S1 89.82(2) . . ?
S2 Ru1 H1A 95.2(14) . . ?
P1 Ru1 S1 87.20(2) . . ?
P1 Ru1 S2 176.25(2) . . ?
P1 Ru1 H1A 87.2(14) . . ?
C1 Ru1 S1 177.07(7) . . ?
C1 Ru1 S2 88.38(7) . . ?
C1 Ru1 P1 94.69(7) . . ?
C1 Ru1 C2 88.74(10) . . ?
C1 Ru1 H1A 84.8(14) . . ?
C2 Ru1 S1 93.46(7) . . ?
C2 Ru1 S2 86.31(7) . . ?
C2 Ru1 P1 91.60(7) . . ?
C2 Ru1 H1A 173.3(14) . . ?
C15 S1 Ru1 102.55(8) . . ?
C11 S2 Ru1 102.62(9) . . ?
C21 P1 Ru1 120.72(9) . . ?
C27 P1 Ru1 109.79(8) . . ?
C27 P1 C21 103.00(11) . . ?
C27 P1 C33 106.33(12) . . ?
C33 P1 Ru1 115.02(8) . . ?
C33 P1 C21 100.46(11) . . ?
C15 N1 C16 107.9(2) . . ?
C15 N1 B1 127.2(2) . . ?
C16 N1 B1 124.2(2) . . ?
C15 N2 C17 109.1(2) . . ?
C15 N2 C18 124.9(2) . . ?
C17 N2 C18 125.7(2) . . ?
C11 N3 C12 107.7(2) . . ?
C11 N3 B1 130.1(2) . . ?
C12 N3 B1 121.8(2) . . ?
C11 N4 C13 108.8(2) . . ?
C11 N4 C14 126.0(2) . . ?
C13 N4 C14 125.0(2) . . ?
O1 C1 Ru1 177.1(2) . . ?
C3 C2 Ru1 174.2(2) . . ?
C2 C3 C4 174.7(3) . . ?
C5 C4 C3 119.5(2) . . ?
C5 C4 C9 118.1(2) . . ?
C9 C4 C3 122.3(2) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.0(3) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.1(3) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.5(3) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.6(3) . . ?
C9 C8 H8 119.7 . . ?
C4 C9 H9 119.7 . . ?
C8 C9 C4 120.6(3) . . ?
C8 C9 H9 119.7 . . ?
N3 C11 S2 127.23(18) . . ?
N3 C11 N4 108.0(2) . . ?
N4 C11 S2 124.78(19) . . ?
N3 C12 H12 125.9 . . ?
C13 C12 N3 108.2(2) . . ?
C13 C12 H12 125.9 . . ?
N4 C13 H13 126.4 . . ?
C12 C13 N4 107.2(2) . . ?
C12 C13 H13 126.4 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 S1 127.79(18) . . ?
N1 C15 N2 107.7(2) . . ?
N2 C15 S1 124.43(19) . . ?
N1 C16 H16 125.9 . . ?
C17 C16 N1 108.3(2) . . ?
C17 C16 H16 125.9 . . ?
N2 C17 H17 126.5 . . ?
C16 C17 N2 107.0(2) . . ?
C16 C17 H17 126.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C21 P1 122.76(19) . . ?
C22 C21 C26 119.2(2) . . ?
C26 C21 P1 118.0(2) . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.9(2) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 119.9(2) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.7(3) . . ?
C26 C25 H25 120.1 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.8(3) . . ?
C25 C26 H26 119.6 . . ?
C28 C27 P1 120.53(19) . . ?
C32 C27 P1 119.92(18) . . ?
C32 C27 C28 118.9(2) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(2) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.3(2) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 119.9(2) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.2(3) . . ?
C32 C31 H31 119.9 . . ?
C27 C32 H32 119.7 . . ?
C31 C32 C27 120.6(2) . . ?
C31 C32 H32 119.7 . . ?
C34 C33 P1 124.9(2) . . ?
C38 C33 P1 116.3(2) . . ?
C38 C33 C34 118.8(2) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0(3) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.6(3) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.6(3) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.4(3) . . ?
C38 C37 H37 119.8 . . ?
C33 C38 H38 119.7 . . ?
C37 C38 C33 120.6(3) . . ?
C37 C38 H38 119.7 . . ?
N1 B1 N3 110.45(19) . . ?
N1 B1 H1A 111.8(19) . . ?
N1 B1 H1B 111(2) . . ?
N3 B1 H1A 114(2) . . ?
N3 B1 H1B 109(2) . . ?
H1A B1 H1B 101(3) . . ?
Cl52 C51 H51 108.5 . . ?
Cl53 C51 Cl52 110.93(16) . . ?
Cl53 C51 H51 108.5 . . ?
Cl54 C51 Cl52 109.83(16) . . ?
Cl54 C51 Cl53 110.46(16) . . ?
Cl54 C51 H51 108.5 . . ?


_ins_header                      
;
TITL KMAc181(3)_scale in P-1 
REM P-1 (#2 in standard setting)
CELL 1.54184   9.980972  11.001792  19.327890  73.7245  82.1472  65.6700
ZERR    2.00   0.000663   0.000619   0.000837   0.0044   0.0045   0.0059
LATT  1
SFAC C H B N O P S Cl Ru
UNIT 72.00 66.00 2.00 8.00 2.00 2.00 4.00 6.00 2.00
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 1.192
_oxdiff_exptl_absorpt_empirical_full_min 0.846
####################################################################### 
# 
# 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_KMAc177
_database_code_depnum_ccdc_archive 'CCDC 1881122'
_audit_update_record             
;
2018-11-26 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;
_audit_creation_date             2018-02-09
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'xcalibur in C:\Users\Kathy\Docu At 13:50 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                   9.72280(10)
_cell_length_b                   18.60120(10)
_cell_length_c                   17.88760(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.7641(7)
_cell_angle_gamma                90
_cell_volume                     3205.419(18)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0090 0.0039 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
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'
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 = C7.25 H6.75 B0.25 Cl0.75 N1 O0.50 P0.25 Ru0.25 S0.50 
# Dc =      0.40 Fooo =   1568.00 Mu =     20.59 M =    194.23
# Found Formula = C29 H27 B1 Cl3 N4 O2 P1 Ru1 S2 
# Dc =      1.61 FOOO =   1568.00 Mu =     82.37 M =    776.90

_chemical_formula_sum            'C29 H27 B Cl3 N4 O2 P Ru S2'
_chemical_formula_moiety         'C28 H26 B N4 O2 P Ru S2, C H Cl3'
_chemical_compound_source        ?
_chemical_formula_weight         776.90


_cell_measurement_reflns_used    28692
_cell_measurement_theta_min      5
_cell_measurement_theta_max      74
_cell_measurement_temperature    150

_exptl_crystal_description       trapezoid
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.155
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_max          0.310

_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1568
_exptl_absorpt_coefficient_mu    8.237

# Sheldrick geometric approximatio 0.13 0.28 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_absorpt_correction_T_min  0.12
_exptl_absorpt_correction_T_max  0.28
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       'φ & ω scans'

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

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            46937
_reflns_number_total             6486
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_av_sigmaI/netI    0.0430
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 6486 
# Theoretical number of reflections is about 13006 


_diffrn_reflns_theta_min         3.444
_diffrn_reflns_theta_max         73.951
_diffrn_measured_fraction_theta_max 0.997

_diffrn_reflns_theta_full        73.389
_diffrn_measured_fraction_theta_full 1.000


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

_oxford_diffrn_Wilson_B_factor   1.19
_oxford_diffrn_Wilson_scale      0.03

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

_refine_diff_density_min         -0.65
_refine_diff_density_max         0.65


# 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         6486
_refine_ls_number_restraints     0
_refine_ls_number_parameters     391
_oxford_refine_ls_R_factor_ref   0.0300
_refine_ls_wR_factor_ref         0.0775
_refine_ls_goodness_of_fit_ref   1.0112
_refine_ls_shift/su_max          0.0018155
_refine_ls_shift/su_mean         0.0000682


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        6486
_refine_ls_R_factor_all          0.0300
_refine_ls_wR_factor_all         0.0775

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6317
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_gt          0.0768

# 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) + ( 0.05P)² + 3.54P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

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

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

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


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
B1 B -0.0289(2) 0.67294(12) 0.64275(13) 0.0141 1.0000 Uani . . . . . .
Ru1 Ru 0.126132(14) 0.633772(8) 0.737838(8) 0.0114 1.0000 Uani . . . . . .
P1 P 0.28047(5) 0.57908(3) 0.84397(3) 0.0120 1.0000 Uani . . . . . .
S1 S -0.05464(5) 0.54841(3) 0.76351(3) 0.0184 1.0000 Uani . . . . . .
S2 S 0.20413(5) 0.55125(3) 0.64333(3) 0.0176 1.0000 Uani . . . . . .
N1 N -0.31859(18) 0.56015(10) 0.68941(10) 0.0190 1.0000 Uani . . . . . .
N2 N -0.17189(18) 0.63799(9) 0.65352(10) 0.0160 1.0000 Uani . . . . . .
N3 N 0.01467(19) 0.64187(9) 0.56805(10) 0.0155 1.0000 Uani . . . . . .
N4 N 0.10989(19) 0.57041(10) 0.49274(10) 0.0192 1.0000 Uani . . . . . .
O1 O 0.29935(18) 0.74399(10) 0.67120(10) 0.0312 1.0000 Uani . . . . . .
O2 O -0.02039(17) 0.74727(9) 0.81614(10) 0.0274 1.0000 Uani . . . . . .
Cl101 Cl 0.38372(7) 0.80351(4) 1.00419(4) 0.0338 1.0000 Uani . . . . . .
Cl102 Cl 0.29744(8) 0.82378(4) 0.84531(4) 0.0407 1.0000 Uani . . . . . .
Cl103 Cl 0.55905(7) 0.88357(4) 0.91407(4) 0.0441 1.0000 Uani . . . . . .
C1 C 0.2376(2) 0.70225(12) 0.69963(12) 0.0189 1.0000 Uani . . . . . .
C2 C 0.0396(2) 0.70335(12) 0.78936(12) 0.0179 1.0000 Uani . . . . . .
C11 C 0.1075(2) 0.58885(11) 0.56583(11) 0.0155 1.0000 Uani . . . . . .
C12 C -0.0418(2) 0.65742(13) 0.49408(12) 0.0221 1.0000 Uani . . . . . .
C13 C 0.0162(3) 0.61369(14) 0.44767(12) 0.0241 1.0000 Uani . . . . . .
C14 C 0.2010(3) 0.51684(13) 0.46676(13) 0.0266 1.0000 Uani . . . . . .
C15 C -0.1847(2) 0.58276(11) 0.70024(11) 0.0158 1.0000 Uani . . . . . .
C16 C -0.3018(2) 0.65116(14) 0.61298(13) 0.0226 1.0000 Uani . . . . . .
C17 C -0.3922(2) 0.60290(14) 0.63477(13) 0.0240 1.0000 Uani . . . . . .
C18 C -0.3722(2) 0.50264(14) 0.73223(14) 0.0259 1.0000 Uani . . . . . .
C21 C 0.4498(2) 0.62298(11) 0.86942(12) 0.0145 1.0000 Uani . . . . . .
C22 C 0.5195(2) 0.64956(12) 0.81184(12) 0.0175 1.0000 Uani . . . . . .
C23 C 0.6526(2) 0.67776(12) 0.82783(14) 0.0221 1.0000 Uani . . . . . .
C24 C 0.7176(2) 0.68013(12) 0.90193(15) 0.0242 1.0000 Uani . . . . . .
C25 C 0.6482(2) 0.65594(13) 0.95992(14) 0.0240 1.0000 Uani . . . . . .
C26 C 0.5151(2) 0.62728(11) 0.94381(13) 0.0192 1.0000 Uani . . . . . .
C27 C 0.2109(2) 0.57995(11) 0.93448(11) 0.0153 1.0000 Uani . . . . . .
C28 C 0.1647(2) 0.64522(12) 0.96055(13) 0.0214 1.0000 Uani . . . . . .
C29 C 0.1154(3) 0.64918(14) 1.02939(14) 0.0269 1.0000 Uani . . . . . .
C30 C 0.1104(2) 0.58772(15) 1.07349(13) 0.0272 1.0000 Uani . . . . . .
C31 C 0.1553(3) 0.52293(14) 1.04795(13) 0.0258 1.0000 Uani . . . . . .
C32 C 0.2054(2) 0.51881(12) 0.97894(13) 0.0207 1.0000 Uani . . . . . .
C33 C 0.3327(2) 0.48456(11) 0.83541(11) 0.0145 1.0000 Uani . . . . . .
C34 C 0.4598(2) 0.45796(11) 0.86974(12) 0.0177 1.0000 Uani . . . . . .
C35 C 0.4961(2) 0.38643(12) 0.86014(13) 0.0216 1.0000 Uani . . . . . .
C36 C 0.4050(3) 0.34034(12) 0.81790(15) 0.0267 1.0000 Uani . . . . . .
C37 C 0.2770(3) 0.36602(13) 0.78462(17) 0.0323 1.0000 Uani . . . . . .
C38 C 0.2419(2) 0.43759(12) 0.79281(14) 0.0232 1.0000 Uani . . . . . .
C101 C 0.4403(3) 0.81233(13) 0.91539(15) 0.0288 1.0000 Uani . . . . . .
H11 H -0.039(4) 0.728(2) 0.637(2) 0.0500 1.0000 Uiso . . . . . .
H121 H -0.1100 0.6930 0.4791 0.0261 1.0000 Uiso . . . . . .
H131 H -0.0029 0.6124 0.3942 0.0281 1.0000 Uiso . . . . . .
H141 H 0.1833 0.5134 0.4134 0.0314 1.0000 Uiso . . . . . .
H142 H 0.2949 0.5307 0.4814 0.0314 1.0000 Uiso . . . . . .
H143 H 0.1849 0.4715 0.4885 0.0314 1.0000 Uiso . . . . . .
H161 H -0.3228 0.6878 0.5762 0.0266 1.0000 Uiso . . . . . .
H171 H -0.4882 0.5992 0.6162 0.0275 1.0000 Uiso . . . . . .
H181 H -0.3599 0.5149 0.7843 0.0301 1.0000 Uiso . . . . . .
H182 H -0.4682 0.4961 0.7152 0.0301 1.0000 Uiso . . . . . .
H183 H -0.3236 0.4594 0.7253 0.0301 1.0000 Uiso . . . . . .
H221 H 0.4748 0.6487 0.7613 0.0203 1.0000 Uiso . . . . . .
H231 H 0.6993 0.6951 0.7881 0.0262 1.0000 Uiso . . . . . .
H241 H 0.8097 0.6980 0.9129 0.0280 1.0000 Uiso . . . . . .
H251 H 0.6912 0.6590 1.0108 0.0279 1.0000 Uiso . . . . . .
H261 H 0.4679 0.6106 0.9836 0.0221 1.0000 Uiso . . . . . .
H281 H 0.1674 0.6872 0.9306 0.0248 1.0000 Uiso . . . . . .
H291 H 0.0845 0.6939 1.0466 0.0308 1.0000 Uiso . . . . . .
H301 H 0.0766 0.5905 1.1208 0.0318 1.0000 Uiso . . . . . .
H311 H 0.1524 0.4809 1.0778 0.0306 1.0000 Uiso . . . . . .
H321 H 0.2358 0.4740 0.9617 0.0238 1.0000 Uiso . . . . . .
H341 H 0.5221 0.4889 0.8999 0.0203 1.0000 Uiso . . . . . .
H351 H 0.5838 0.3692 0.8830 0.0244 1.0000 Uiso . . . . . .
H361 H 0.4296 0.2915 0.8115 0.0313 1.0000 Uiso . . . . . .
H371 H 0.2134 0.3346 0.7559 0.0378 1.0000 Uiso . . . . . .
H381 H 0.1547 0.4548 0.7693 0.0271 1.0000 Uiso . . . . . .
H1011 H 0.4861 0.7691 0.9050 0.0337 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          2.874(19)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 . Ru1 . 2.237(2) yes
B1 . N2 . 1.570(3) yes
B1 . N3 . 1.566(3) yes
B1 . H11 . 1.03(4) no
Ru1 . P1 . 2.4740(5) yes
Ru1 . S1 . 2.4575(5) yes
Ru1 . S2 . 2.4771(5) yes
Ru1 . C1 . 1.861(2) yes
Ru1 . C2 . 1.855(2) yes
P1 . C21 . 1.839(2) yes
P1 . C27 . 1.837(2) yes
P1 . C33 . 1.842(2) yes
S1 . C15 . 1.703(2) yes
S2 . C11 . 1.715(2) yes
N1 . C15 . 1.357(3) yes
N1 . C17 . 1.382(3) yes
N1 . C18 . 1.453(3) yes
N2 . C15 . 1.341(3) yes
N2 . C16 . 1.390(3) yes
N3 . C11 . 1.341(3) yes
N3 . C12 . 1.393(3) yes
N4 . C11 . 1.355(3) yes
N4 . C13 . 1.389(3) yes
N4 . C14 . 1.451(3) yes
O1 . C1 . 1.142(3) yes
O2 . C2 . 1.146(3) yes
Cl101 . C101 . 1.757(3) yes
Cl102 . C101 . 1.754(3) yes
Cl103 . C101 . 1.760(3) yes
C12 . C13 . 1.340(4) yes
C12 . H121 . 0.950 no
C13 . H131 . 0.950 no
C14 . H141 . 0.950 no
C14 . H142 . 0.950 no
C14 . H143 . 0.950 no
C16 . C17 . 1.350(3) yes
C16 . H161 . 0.950 no
C17 . H171 . 0.950 no
C18 . H181 . 0.951 no
C18 . H182 . 0.949 no
C18 . H183 . 0.950 no
C21 . C22 . 1.398(3) yes
C21 . C26 . 1.397(3) yes
C22 . C23 . 1.390(3) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.390(3) yes
C23 . H231 . 0.950 no
C24 . C25 . 1.387(4) yes
C24 . H241 . 0.950 no
C25 . C26 . 1.393(3) yes
C25 . H251 . 0.950 no
C26 . H261 . 0.950 no
C27 . C28 . 1.397(3) yes
C27 . C32 . 1.393(3) yes
C28 . C29 . 1.382(3) yes
C28 . H281 . 0.950 no
C29 . C30 . 1.394(4) yes
C29 . H291 . 0.950 no
C30 . C31 . 1.381(4) yes
C30 . H301 . 0.950 no
C31 . C32 . 1.389(3) yes
C31 . H311 . 0.950 no
C32 . H321 . 0.950 no
C33 . C34 . 1.394(3) yes
C33 . C38 . 1.394(3) yes
C34 . C35 . 1.393(3) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.382(3) yes
C35 . H351 . 0.950 no
C36 . C37 . 1.390(4) yes
C36 . H361 . 0.950 no
C37 . C38 . 1.387(3) yes
C37 . H371 . 0.950 no
C38 . H381 . 0.950 no
C101 . H1011 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Ru1 . B1 . N2 . 106.78(13) yes
Ru1 . B1 . N3 . 107.25(13) yes
N2 . B1 . N3 . 107.33(16) yes
Ru1 . B1 . H11 . 116.6(20) no
N2 . B1 . H11 . 110.2(20) no
N3 . B1 . H11 . 108.3(20) no
B1 . Ru1 . P1 . 173.72(6) yes
B1 . Ru1 . S1 . 85.82(6) yes
P1 . Ru1 . S1 . 88.047(17) yes
B1 . Ru1 . S2 . 85.40(6) yes
P1 . Ru1 . S2 . 93.381(17) yes
S1 . Ru1 . S2 . 91.131(18) yes
B1 . Ru1 . C1 . 82.18(9) yes
P1 . Ru1 . C1 . 103.89(7) yes
S1 . Ru1 . C1 . 167.80(7) yes
S2 . Ru1 . C1 . 85.77(7) yes
B1 . Ru1 . C2 . 81.16(9) yes
P1 . Ru1 . C2 . 100.05(6) yes
S1 . Ru1 . C2 . 88.51(7) yes
S2 . Ru1 . C2 . 166.55(6) yes
C1 . Ru1 . C2 . 91.77(10) yes
Ru1 . P1 . C21 . 115.93(7) yes
Ru1 . P1 . C27 . 114.54(7) yes
C21 . P1 . C27 . 101.63(9) yes
Ru1 . P1 . C33 . 118.31(7) yes
C21 . P1 . C33 . 101.34(9) yes
C27 . P1 . C33 . 102.71(9) yes
Ru1 . S1 . C15 . 96.83(7) yes
Ru1 . S2 . C11 . 96.55(7) yes
C15 . N1 . C17 . 108.54(18) yes
C15 . N1 . C18 . 123.97(19) yes
C17 . N1 . C18 . 127.43(19) yes
B1 . N2 . C15 . 123.51(17) yes
B1 . N2 . C16 . 128.31(18) yes
C15 . N2 . C16 . 107.81(18) yes
B1 . N3 . C11 . 123.88(17) yes
B1 . N3 . C12 . 128.07(18) yes
C11 . N3 . C12 . 107.78(18) yes
C11 . N4 . C13 . 108.54(19) yes
C11 . N4 . C14 . 125.00(19) yes
C13 . N4 . C14 . 126.38(19) yes
O1 . C1 . Ru1 . 174.82(19) yes
O2 . C2 . Ru1 . 174.77(18) yes
S2 . C11 . N4 . 126.72(17) yes
S2 . C11 . N3 . 124.98(16) yes
N4 . C11 . N3 . 108.30(18) yes
N3 . C12 . C13 . 108.5(2) yes
N3 . C12 . H121 . 125.8 no
C13 . C12 . H121 . 125.8 no
N4 . C13 . C12 . 106.88(19) yes
N4 . C13 . H131 . 126.4 no
C12 . C13 . H131 . 126.7 no
N4 . C14 . H141 . 109.5 no
N4 . C14 . H142 . 109.3 no
H141 . C14 . H142 . 109.5 no
N4 . C14 . H143 . 109.6 no
H141 . C14 . H143 . 109.5 no
H142 . C14 . H143 . 109.4 no
S1 . C15 . N1 . 126.19(17) yes
S1 . C15 . N2 . 125.35(16) yes
N1 . C15 . N2 . 108.45(18) yes
N2 . C16 . C17 . 108.3(2) yes
N2 . C16 . H161 . 125.7 no
C17 . C16 . H161 . 126.1 no
N1 . C17 . C16 . 106.93(19) yes
N1 . C17 . H171 . 126.5 no
C16 . C17 . H171 . 126.5 no
N1 . C18 . H181 . 109.4 no
N1 . C18 . H182 . 109.5 no
H181 . C18 . H182 . 109.5 no
N1 . C18 . H183 . 109.5 no
H181 . C18 . H183 . 109.4 no
H182 . C18 . H183 . 109.5 no
P1 . C21 . C22 . 118.80(16) yes
P1 . C21 . C26 . 122.53(16) yes
C22 . C21 . C26 . 118.57(19) yes
C21 . C22 . C23 . 120.8(2) yes
C21 . C22 . H221 . 119.4 no
C23 . C22 . H221 . 119.8 no
C22 . C23 . C24 . 119.9(2) yes
C22 . C23 . H231 . 120.0 no
C24 . C23 . H231 . 120.1 no
C23 . C24 . C25 . 119.9(2) yes
C23 . C24 . H241 . 120.2 no
C25 . C24 . H241 . 120.0 no
C24 . C25 . C26 . 120.1(2) yes
C24 . C25 . H251 . 120.0 no
C26 . C25 . H251 . 119.8 no
C21 . C26 . C25 . 120.6(2) yes
C21 . C26 . H261 . 119.5 no
C25 . C26 . H261 . 120.0 no
P1 . C27 . C28 . 118.38(16) yes
P1 . C27 . C32 . 122.91(16) yes
C28 . C27 . C32 . 118.7(2) yes
C27 . C28 . C29 . 120.7(2) yes
C27 . C28 . H281 . 119.4 no
C29 . C28 . H281 . 119.9 no
C28 . C29 . C30 . 120.2(2) yes
C28 . C29 . H291 . 119.9 no
C30 . C29 . H291 . 119.9 no
C29 . C30 . C31 . 119.5(2) yes
C29 . C30 . H301 . 120.2 no
C31 . C30 . H301 . 120.3 no
C30 . C31 . C32 . 120.5(2) yes
C30 . C31 . H311 . 119.8 no
C32 . C31 . H311 . 119.7 no
C27 . C32 . C31 . 120.5(2) yes
C27 . C32 . H321 . 119.5 no
C31 . C32 . H321 . 120.0 no
P1 . C33 . C34 . 122.69(16) yes
P1 . C33 . C38 . 118.82(16) yes
C34 . C33 . C38 . 118.49(19) yes
C33 . C34 . C35 . 120.6(2) yes
C33 . C34 . H341 . 119.6 no
C35 . C34 . H341 . 119.8 no
C34 . C35 . C36 . 120.3(2) yes
C34 . C35 . H351 . 119.8 no
C36 . C35 . H351 . 119.8 no
C35 . C36 . C37 . 119.5(2) yes
C35 . C36 . H361 . 120.4 no
C37 . C36 . H361 . 120.2 no
C36 . C37 . C38 . 120.2(2) yes
C36 . C37 . H371 . 120.0 no
C38 . C37 . H371 . 119.8 no
C33 . C38 . C37 . 120.8(2) yes
C33 . C38 . H381 . 119.5 no
C37 . C38 . H381 . 119.6 no
Cl103 . C101 . Cl101 . 111.62(14) yes
Cl103 . C101 . Cl102 . 110.90(14) yes
Cl101 . C101 . Cl102 . 110.07(14) yes
Cl103 . C101 . H1011 . 108.0 no
Cl101 . C101 . H1011 . 108.1 no
Cl102 . C101 . H1011 . 108.0 no


####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1881117'
_audit_update_record             
;
2018-11-26 deposited with the CCDC.
2019-01-14 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                   11.52790(10)
_cell_length_b                   20.98020(10)
_cell_length_c                   18.3591(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.0395(9)
_cell_angle_gamma                90
_cell_volume                     4222.02(5)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
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'
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'
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'
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'


_cell_formula_units_Z            4

# Given Formula = C42 H37 Cl5 N2 O1 P2 Ru1 S1 
# Dc =      1.51 Fooo =   1944.00 Mu =     73.78 M =    958.12
# Found Formula = C42 H37 Cl5 N2 O1 P2 Ru1 S1 
# Dc =      1.51 FOOO =   1944.00 Mu =     73.78 M =    958.11

_chemical_formula_sum            'C42 H37 Cl5 N2 O P2 Ru S'
_chemical_formula_moiety         'C41 H36 Cl2 N2 O P2 Ru S, C H Cl3'
_chemical_compound_source        ?
_chemical_formula_weight         958.11
_cell_measurement_reflns_used    37284
_cell_measurement_theta_min      4
_cell_measurement_theta_max      74
_cell_measurement_temperature    150

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.045
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_max          0.180

_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1944
_exptl_absorpt_coefficient_mu    7.378

# Sheldrick geometric approximatio 0.67 0.72 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_T_max  0.72
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_structure_solution    '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            66842
_reflns_number_total             8525
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_av_sigmaI/netI    0.0462
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 8525 
# Theoretical number of reflections is about 17129 


_diffrn_reflns_theta_min         4.033
_diffrn_reflns_theta_max         73.948
_diffrn_measured_fraction_theta_max 0.995

_diffrn_reflns_theta_full        72.131
_diffrn_measured_fraction_theta_full 1.000


_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_reflns_limit_h_min              -14
_reflns_limit_h_max              13
_reflns_limit_k_min              0
_reflns_limit_k_max              26
_reflns_limit_l_min              0
_reflns_limit_l_max              22

_oxford_diffrn_Wilson_B_factor   1.72
_oxford_diffrn_Wilson_scale      0.15

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

_refine_diff_density_min         -0.92
_refine_diff_density_max         1.23


# 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         8525
_refine_ls_number_restraints     0
_refine_ls_number_parameters     490
_oxford_refine_ls_R_factor_ref   0.0338
_refine_ls_wR_factor_ref         0.0782
_refine_ls_goodness_of_fit_ref   0.9994
_refine_ls_shift/su_max          0.0029644
_refine_ls_shift/su_mean         0.0000925


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        8525
_refine_ls_R_factor_all          0.0338
_refine_ls_wR_factor_all         0.0782

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7799
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_gt          0.0766

# 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 + 6.64P] 
 ,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 0.579530(15) 0.368061(8) 0.709944(9) 0.0168 1.0000 Uani . . . . . .
S1 S 0.57533(6) 0.46781(3) 0.77134(3) 0.0247 1.0000 Uani . . . . . .
P1 P 0.77371(5) 0.39005(3) 0.69300(3) 0.0189 1.0000 Uani . . . . . .
P2 P 0.37879(5) 0.35544(3) 0.72438(3) 0.0192 1.0000 Uani . . . . . .
N1 N 0.4864(3) 0.58617(11) 0.73693(16) 0.0442 1.0000 Uani . . . . . .
N2 N 0.4846(2) 0.53429(11) 0.63553(14) 0.0335 1.0000 Uani . . . . . .
Cl1 Cl 0.58855(6) 0.25580(3) 0.67843(4) 0.0298 1.0000 Uani . . . . . .
Cl2 Cl 0.49117(5) 0.39729(3) 0.57272(3) 0.0262 1.0000 Uani . . . . . .
Cl101 Cl 0.68854(12) 0.00443(6) 0.52747(8) 0.0862 1.0000 Uani . . . . . .
Cl102 Cl 0.78487(12) 0.12629(6) 0.58875(8) 0.0834 1.0000 Uani . . . . . .
Cl103 Cl 0.89499(13) 0.05837(9) 0.49016(13) 0.1260 1.0000 Uani . . . . . .
O1 O 0.70193(18) 0.32408(11) 0.86872(11) 0.0380 1.0000 Uani . . . . . .
C1 C 0.6542(2) 0.34093(12) 0.80827(15) 0.0259 1.0000 Uani . . . . . .
C2 C 0.5139(2) 0.52975(12) 0.71190(16) 0.0280 1.0000 Uani . . . . . .
C3 C 0.4371(3) 0.59392(14) 0.61172(19) 0.0421 1.0000 Uani . . . . . .
C4 C 0.4383(4) 0.62624(13) 0.6750(2) 0.0480 1.0000 Uani . . . . . .
C5 C 0.5044(6) 0.60027(18) 0.8175(2) 0.0838 1.0000 Uani . . . . . .
C11 C 0.8017(2) 0.47550(12) 0.69208(16) 0.0276 1.0000 Uani . . . . . .
C12 C 0.7702(3) 0.50753(13) 0.62176(18) 0.0335 1.0000 Uani . . . . . .
C13 C 0.7760(3) 0.57392(14) 0.6198(2) 0.0479 1.0000 Uani . . . . . .
C14 C 0.8129(3) 0.60814(15) 0.6881(3) 0.0564 1.0000 Uani . . . . . .
C15 C 0.8433(3) 0.57690(16) 0.7575(2) 0.0525 1.0000 Uani . . . . . .
C16 C 0.8366(3) 0.51071(14) 0.76006(19) 0.0377 1.0000 Uani . . . . . .
C17 C 0.9024(2) 0.35288(13) 0.76646(14) 0.0262 1.0000 Uani . . . . . .
C18 C 1.0055(3) 0.38307(15) 0.81364(17) 0.0353 1.0000 Uani . . . . . .
C19 C 1.0975(3) 0.34748(18) 0.86593(17) 0.0426 1.0000 Uani . . . . . .
C20 C 1.0876(3) 0.28244(17) 0.86947(17) 0.0421 1.0000 Uani . . . . . .
C21 C 0.9867(3) 0.25170(15) 0.82213(17) 0.0373 1.0000 Uani . . . . . .
C22 C 0.8944(2) 0.28630(13) 0.77153(16) 0.0311 1.0000 Uani . . . . . .
C23 C 0.8077(2) 0.36178(11) 0.60710(13) 0.0219 1.0000 Uani . . . . . .
C24 C 0.9133(2) 0.38366(13) 0.59304(15) 0.0300 1.0000 Uani . . . . . .
C25 C 0.9438(3) 0.36007(15) 0.53049(17) 0.0379 1.0000 Uani . . . . . .
C26 C 0.8715(3) 0.31447(15) 0.48331(16) 0.0397 1.0000 Uani . . . . . .
C27 C 0.7680(3) 0.29239(14) 0.49767(16) 0.0361 1.0000 Uani . . . . . .
C28 C 0.7354(2) 0.31608(12) 0.55947(14) 0.0271 1.0000 Uani . . . . . .
C31 C 0.3979(2) 0.33337(12) 0.82388(13) 0.0233 1.0000 Uani . . . . . .
C32 C 0.4366(2) 0.37813(13) 0.88320(14) 0.0292 1.0000 Uani . . . . . .
C33 C 0.4644(2) 0.35881(16) 0.95923(15) 0.0352 1.0000 Uani . . . . . .
C34 C 0.4582(3) 0.29519(17) 0.97710(15) 0.0390 1.0000 Uani . . . . . .
C35 C 0.4225(3) 0.25046(15) 0.91906(17) 0.0372 1.0000 Uani . . . . . .
C36 C 0.3919(2) 0.26932(13) 0.84248(15) 0.0277 1.0000 Uani . . . . . .
C37 C 0.2717(2) 0.29547(12) 0.66949(13) 0.0236 1.0000 Uani . . . . . .
C38 C 0.2932(3) 0.26373(15) 0.60834(15) 0.0349 1.0000 Uani . . . . . .
C39 C 0.2111(3) 0.21796(16) 0.56815(17) 0.0405 1.0000 Uani . . . . . .
C40 C 0.1066(3) 0.20485(14) 0.58645(16) 0.0363 1.0000 Uani . . . . . .
C41 C 0.0832(2) 0.23728(13) 0.64583(16) 0.0328 1.0000 Uani . . . . . .
C42 C 0.1657(2) 0.28212(12) 0.68752(15) 0.0278 1.0000 Uani . . . . . .
C43 C 0.2791(2) 0.42605(12) 0.70121(14) 0.0248 1.0000 Uani . . . . . .
C44 C 0.2346(3) 0.45892(14) 0.75249(17) 0.0365 1.0000 Uani . . . . . .
C45 C 0.1586(3) 0.51189(15) 0.7285(2) 0.0459 1.0000 Uani . . . . . .
C46 C 0.1269(3) 0.53187(15) 0.6532(2) 0.0460 1.0000 Uani . . . . . .
C47 C 0.1680(3) 0.49844(17) 0.6014(2) 0.0462 1.0000 Uani . . . . . .
C48 C 0.2429(3) 0.44577(15) 0.62486(17) 0.0374 1.0000 Uani . . . . . .
C101 C 0.7617(4) 0.07411(19) 0.5118(3) 0.0608 1.0000 Uani . . . . . .
H21 H 0.498(3) 0.5052(19) 0.612(2) 0.0500 1.0000 Uiso . . . . . .
H31 H 0.4091 0.6091 0.5605 0.0498 1.0000 Uiso . . . . . .
H41 H 0.4110 0.6687 0.6771 0.0569 1.0000 Uiso . . . . . .
H51 H 0.5885 0.5956 0.8454 0.0965 1.0000 Uiso . . . . . .
H52 H 0.4793 0.6427 0.8226 0.0965 1.0000 Uiso . . . . . .
H53 H 0.4580 0.5714 0.8372 0.0965 1.0000 Uiso . . . . . .
H121 H 0.7447 0.4840 0.5754 0.0403 1.0000 Uiso . . . . . .
H131 H 0.7547 0.5958 0.5722 0.0565 1.0000 Uiso . . . . . .
H141 H 0.8176 0.6533 0.6867 0.0671 1.0000 Uiso . . . . . .
H151 H 0.8685 0.6006 0.8038 0.0608 1.0000 Uiso . . . . . .
H161 H 0.8558 0.4891 0.8078 0.0459 1.0000 Uiso . . . . . .
H181 H 1.0135 0.4280 0.8106 0.0421 1.0000 Uiso . . . . . .
H191 H 1.1670 0.3684 0.8989 0.0506 1.0000 Uiso . . . . . .
H201 H 1.1506 0.2585 0.9044 0.0501 1.0000 Uiso . . . . . .
H211 H 0.9802 0.2066 0.8246 0.0443 1.0000 Uiso . . . . . .
H221 H 0.8246 0.2648 0.7395 0.0372 1.0000 Uiso . . . . . .
H241 H 0.9637 0.4143 0.6262 0.0365 1.0000 Uiso . . . . . .
H251 H 1.0146 0.3754 0.5201 0.0453 1.0000 Uiso . . . . . .
H261 H 0.8931 0.2981 0.4410 0.0466 1.0000 Uiso . . . . . .
H271 H 0.7183 0.2611 0.4652 0.0432 1.0000 Uiso . . . . . .
H281 H 0.6643 0.3008 0.5695 0.0320 1.0000 Uiso . . . . . .
H321 H 0.4432 0.4218 0.8712 0.0352 1.0000 Uiso . . . . . .
H331 H 0.4882 0.3896 0.9990 0.0429 1.0000 Uiso . . . . . .
H341 H 0.4788 0.2822 1.0291 0.0460 1.0000 Uiso . . . . . .
H351 H 0.4184 0.2067 0.9314 0.0435 1.0000 Uiso . . . . . .
H361 H 0.3668 0.2385 0.8028 0.0337 1.0000 Uiso . . . . . .
H381 H 0.3640 0.2735 0.5945 0.0415 1.0000 Uiso . . . . . .
H391 H 0.2276 0.1953 0.5276 0.0480 1.0000 Uiso . . . . . .
H401 H 0.0505 0.1738 0.5583 0.0435 1.0000 Uiso . . . . . .
H411 H 0.0105 0.2289 0.6581 0.0392 1.0000 Uiso . . . . . .
H421 H 0.1498 0.3040 0.7287 0.0329 1.0000 Uiso . . . . . .
H441 H 0.2561 0.4451 0.8042 0.0436 1.0000 Uiso . . . . . .
H451 H 0.1291 0.5343 0.7642 0.0550 1.0000 Uiso . . . . . .
H461 H 0.0767 0.5683 0.6371 0.0543 1.0000 Uiso . . . . . .
H471 H 0.1455 0.5118 0.5494 0.0542 1.0000 Uiso . . . . . .
H481 H 0.2693 0.4224 0.5886 0.0454 1.0000 Uiso . . . . . .
H1011 H 0.7076 0.0946 0.4684 0.0710 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          2.644(13)
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 . S1 . 2.3845(6) yes
Ru1 . P1 . 2.3982(6) yes
Ru1 . P2 . 2.4239(6) yes
Ru1 . Cl1 . 2.4351(6) yes
Ru1 . Cl2 . 2.4841(6) yes
Ru1 . C1 . 1.833(3) yes
S1 . C2 . 1.704(3) yes
P1 . C11 . 1.823(2) yes
P1 . C17 . 1.841(3) yes
P1 . C23 . 1.837(2) yes
P2 . C31 . 1.830(2) yes
P2 . C37 . 1.831(2) yes
P2 . C43 . 1.842(3) yes
N1 . C2 . 1.343(3) yes
N1 . C4 . 1.385(4) yes
N1 . C5 . 1.459(5) yes
N2 . C2 . 1.340(4) yes
N2 . C3 . 1.381(3) yes
N2 . H21 . 0.79(4) no
Cl101 . C101 . 1.755(4) yes
Cl102 . C101 . 1.741(5) yes
Cl103 . C101 . 1.734(4) yes
O1 . C1 . 1.132(3) yes
C3 . C4 . 1.341(5) yes
C3 . H31 . 0.949 no
C4 . H41 . 0.950 no
C5 . H51 . 0.950 no
C5 . H52 . 0.949 no
C5 . H53 . 0.951 no
C11 . C12 . 1.400(4) yes
C11 . C16 . 1.398(4) yes
C12 . C13 . 1.395(4) yes
C12 . H121 . 0.950 no
C13 . C14 . 1.392(6) yes
C13 . H131 . 0.950 no
C14 . C15 . 1.379(6) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.393(4) yes
C15 . H151 . 0.949 no
C16 . H161 . 0.950 no
C17 . C18 . 1.388(4) yes
C17 . C22 . 1.405(4) yes
C18 . C19 . 1.405(4) yes
C18 . H181 . 0.950 no
C19 . C20 . 1.372(5) yes
C19 . H191 . 0.950 no
C20 . C21 . 1.378(5) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.382(4) yes
C21 . H211 . 0.950 no
C22 . H221 . 0.950 no
C23 . C24 . 1.398(3) yes
C23 . C28 . 1.388(3) yes
C24 . C25 . 1.392(4) yes
C24 . H241 . 0.950 no
C25 . C26 . 1.383(5) yes
C25 . H251 . 0.950 no
C26 . C27 . 1.380(5) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.393(4) yes
C27 . H271 . 0.950 no
C28 . H281 . 0.950 no
C31 . C32 . 1.402(4) yes
C31 . C36 . 1.394(4) yes
C32 . C33 . 1.392(4) yes
C32 . H321 . 0.950 no
C33 . C34 . 1.382(5) yes
C33 . H331 . 0.949 no
C34 . C35 . 1.383(5) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.397(4) yes
C35 . H351 . 0.950 no
C36 . H361 . 0.950 no
C37 . C38 . 1.392(4) yes
C37 . C42 . 1.390(3) yes
C38 . C39 . 1.389(4) yes
C38 . H381 . 0.950 no
C39 . C40 . 1.375(4) yes
C39 . H391 . 0.950 no
C40 . C41 . 1.380(4) yes
C40 . H401 . 0.950 no
C41 . C42 . 1.387(4) yes
C41 . H411 . 0.950 no
C42 . H421 . 0.950 no
C43 . C44 . 1.387(4) yes
C43 . C48 . 1.396(4) yes
C44 . C45 . 1.399(4) yes
C44 . H441 . 0.950 no
C45 . C46 . 1.382(5) yes
C45 . H451 . 0.950 no
C46 . C47 . 1.379(5) yes
C46 . H461 . 0.950 no
C47 . C48 . 1.386(4) yes
C47 . H471 . 0.950 no
C48 . H481 . 0.950 no
C101 . H1011 . 0.949 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
S1 . Ru1 . P1 . 92.80(2) yes
S1 . Ru1 . P2 . 83.36(2) yes
P1 . Ru1 . P2 . 175.03(2) yes
S1 . Ru1 . Cl1 . 165.87(2) yes
P1 . Ru1 . Cl1 . 92.58(2) yes
P2 . Ru1 . Cl1 . 91.88(2) yes
S1 . Ru1 . Cl2 . 101.58(2) yes
P1 . Ru1 . Cl2 . 85.82(2) yes
P2 . Ru1 . Cl2 . 91.850(19) yes
Cl1 . Ru1 . Cl2 . 91.84(2) yes
S1 . Ru1 . C1 . 83.06(8) yes
P1 . Ru1 . C1 . 90.85(7) yes
P2 . Ru1 . C1 . 91.81(7) yes
Cl1 . Ru1 . C1 . 83.80(8) yes
Cl2 . Ru1 . C1 . 174.40(8) yes
Ru1 . S1 . C2 . 115.59(9) yes
Ru1 . P1 . C11 . 111.45(8) yes
Ru1 . P1 . C17 . 113.35(8) yes
C11 . P1 . C17 . 108.57(12) yes
Ru1 . P1 . C23 . 120.34(8) yes
C11 . P1 . C23 . 102.94(11) yes
C17 . P1 . C23 . 98.87(11) yes
Ru1 . P2 . C31 . 108.21(8) yes
Ru1 . P2 . C37 . 121.26(8) yes
C31 . P2 . C37 . 103.16(11) yes
Ru1 . P2 . C43 . 115.81(8) yes
C31 . P2 . C43 . 107.92(11) yes
C37 . P2 . C43 . 99.17(11) yes
C2 . N1 . C4 . 109.3(3) yes
C2 . N1 . C5 . 123.5(3) yes
C4 . N1 . C5 . 127.2(3) yes
C2 . N2 . C3 . 110.0(2) yes
C2 . N2 . H21 . 119(3) no
C3 . N2 . H21 . 131(3) no
O1 . C1 . Ru1 . 179.0(2) yes
S1 . C2 . N1 . 123.3(2) yes
S1 . C2 . N2 . 130.1(2) yes
N1 . C2 . N2 . 106.6(2) yes
N2 . C3 . C4 . 106.7(3) yes
N2 . C3 . H31 . 126.6 no
C4 . C3 . H31 . 126.7 no
N1 . C4 . C3 . 107.4(3) yes
N1 . C4 . H41 . 126.1 no
C3 . C4 . H41 . 126.5 no
N1 . C5 . H51 . 109.0 no
N1 . C5 . H52 . 109.8 no
H51 . C5 . H52 . 109.5 no
N1 . C5 . H53 . 109.7 no
H51 . C5 . H53 . 109.4 no
H52 . C5 . H53 . 109.5 no
P1 . C11 . C12 . 119.0(2) yes
P1 . C11 . C16 . 120.9(2) yes
C12 . C11 . C16 . 119.4(2) yes
C11 . C12 . C13 . 120.1(3) yes
C11 . C12 . H121 . 119.8 no
C13 . C12 . H121 . 120.1 no
C12 . C13 . C14 . 119.7(3) yes
C12 . C13 . H131 . 120.3 no
C14 . C13 . H131 . 120.0 no
C13 . C14 . C15 . 120.4(3) yes
C13 . C14 . H141 . 119.7 no
C15 . C14 . H141 . 119.8 no
C14 . C15 . C16 . 120.3(3) yes
C14 . C15 . H151 . 119.9 no
C16 . C15 . H151 . 119.9 no
C11 . C16 . C15 . 120.1(3) yes
C11 . C16 . H161 . 119.4 no
C15 . C16 . H161 . 120.5 no
P1 . C17 . C18 . 127.2(2) yes
P1 . C17 . C22 . 114.53(19) yes
C18 . C17 . C22 . 118.3(2) yes
C17 . C18 . C19 . 120.2(3) yes
C17 . C18 . H181 . 119.7 no
C19 . C18 . H181 . 120.1 no
C18 . C19 . C20 . 120.3(3) yes
C18 . C19 . H191 . 119.9 no
C20 . C19 . H191 . 119.8 no
C19 . C20 . C21 . 120.1(3) yes
C19 . C20 . H201 . 120.0 no
C21 . C20 . H201 . 119.9 no
C20 . C21 . C22 . 120.1(3) yes
C20 . C21 . H211 . 119.9 no
C22 . C21 . H211 . 120.0 no
C17 . C22 . C21 . 121.0(3) yes
C17 . C22 . H221 . 119.4 no
C21 . C22 . H221 . 119.7 no
P1 . C23 . C24 . 118.82(19) yes
P1 . C23 . C28 . 121.17(18) yes
C24 . C23 . C28 . 119.9(2) yes
C23 . C24 . C25 . 119.5(3) yes
C23 . C24 . H241 . 119.9 no
C25 . C24 . H241 . 120.6 no
C24 . C25 . C26 . 120.4(3) yes
C24 . C25 . H251 . 119.8 no
C26 . C25 . H251 . 119.8 no
C25 . C26 . C27 . 120.1(2) yes
C25 . C26 . H261 . 120.1 no
C27 . C26 . H261 . 119.7 no
C26 . C27 . C28 . 120.2(3) yes
C26 . C27 . H271 . 120.1 no
C28 . C27 . H271 . 119.7 no
C27 . C28 . C23 . 119.9(2) yes
C27 . C28 . H281 . 120.2 no
C23 . C28 . H281 . 119.8 no
P2 . C31 . C32 . 121.13(19) yes
P2 . C31 . C36 . 119.26(19) yes
C32 . C31 . C36 . 118.9(2) yes
C31 . C32 . C33 . 120.2(3) yes
C31 . C32 . H321 . 119.6 no
C33 . C32 . H321 . 120.2 no
C32 . C33 . C34 . 120.4(3) yes
C32 . C33 . H331 . 119.7 no
C34 . C33 . H331 . 119.8 no
C33 . C34 . C35 . 119.8(2) yes
C33 . C34 . H341 . 120.0 no
C35 . C34 . H341 . 120.2 no
C34 . C35 . C36 . 120.4(3) yes
C34 . C35 . H351 . 119.8 no
C36 . C35 . H351 . 119.9 no
C35 . C36 . C31 . 120.2(3) yes
C35 . C36 . H361 . 120.0 no
C31 . C36 . H361 . 119.7 no
P2 . C37 . C38 . 120.96(19) yes
P2 . C37 . C42 . 120.01(19) yes
C38 . C37 . C42 . 119.0(2) yes
C37 . C38 . C39 . 119.8(3) yes
C37 . C38 . H381 . 119.7 no
C39 . C38 . H381 . 120.5 no
C38 . C39 . C40 . 120.8(3) yes
C38 . C39 . H391 . 119.6 no
C40 . C39 . H391 . 119.6 no
C39 . C40 . C41 . 119.6(3) yes
C39 . C40 . H401 . 120.3 no
C41 . C40 . H401 . 120.1 no
C40 . C41 . C42 . 120.1(2) yes
C40 . C41 . H411 . 119.9 no
C42 . C41 . H411 . 120.0 no
C37 . C42 . C41 . 120.5(2) yes
C37 . C42 . H421 . 119.5 no
C41 . C42 . H421 . 120.0 no
P2 . C43 . C44 . 125.3(2) yes
P2 . C43 . C48 . 116.2(2) yes
C44 . C43 . C48 . 118.4(2) yes
C43 . C44 . C45 . 120.6(3) yes
C43 . C44 . H441 . 119.4 no
C45 . C44 . H441 . 120.0 no
C44 . C45 . C46 . 120.1(3) yes
C44 . C45 . H451 . 120.0 no
C46 . C45 . H451 . 120.0 no
C45 . C46 . C47 . 119.7(3) yes
C45 . C46 . H461 . 120.2 no
C47 . C46 . H461 . 120.0 no
C46 . C47 . C48 . 120.3(3) yes
C46 . C47 . H471 . 119.8 no
C48 . C47 . H471 . 119.9 no
C43 . C48 . C47 . 120.8(3) yes
C43 . C48 . H481 . 119.4 no
C47 . C48 . H481 . 119.8 no
Cl101 . C101 . Cl102 . 110.6(2) yes
Cl101 . C101 . Cl103 . 112.6(2) yes
Cl102 . C101 . Cl103 . 112.4(2) yes
Cl101 . C101 . H1011 . 106.9 no
Cl102 . C101 . H1011 . 107.0 no
Cl103 . C101 . H1011 . 107.0 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
C27 . H271 . O1 3_554 147.44(18) 0.950 2.482 3.322(4) yes
C44 . H441 . C32 . 130.47 0.950 2.557 3.254(4) yes
C101 . H1011 . O1 3_554 142.1(2) 0.949 2.488 3.289(4) 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_KMAc188(2)
_database_code_depnum_ccdc_archive 'CCDC 1881121'
_audit_update_record             
;
2018-11-26 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;
_audit_creation_date             2018-05-01
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'xcalibur in C:\Users\Kathy\Docu At 9:13 on 2'
_chemical_name_systematic        ?
_chemical_melting_point          ?

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

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



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

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

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

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

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

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   14.56640(10)
_cell_length_b                   15.10580(10)
_cell_length_c                   23.6542(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.4597(9)
_cell_angle_gamma                90
_cell_volume                     5016.48(4)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
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'
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'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C51 H46 Cl1 F6 N4 O1 P3 Ru1 S2 
# Dc =      1.51 Fooo =   2296.00 Mu =     52.56 M =   1138.52
# Found Formula = C51 H48 F7 N4 O1 P3 Ru1 S2 
# Dc =      1.49 FOOO =   2296.00 Mu =     47.98 M =   1124.08

_chemical_formula_sum            'C51 H48 F7 N4 O1 P3 Ru1 S2'
_chemical_formula_moiety         'C51 H48 F7 N4 O1 P3 Ru1 S2'
_chemical_compound_source        ?
_chemical_formula_weight         1124.08


_cell_measurement_reflns_used    40610
_cell_measurement_theta_min      4
_cell_measurement_theta_max      74
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.068
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_max          0.177

_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2296
_exptl_absorpt_coefficient_mu    4.798

# Sheldrick geometric approximatio 0.60 0.72 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_T_max  0.72
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       'φ & ω scans'

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

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            101320
_reflns_number_total             10144
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_av_sigmaI/netI    0.0491
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 10144 
# Theoretical number of reflections is about 20348 


_diffrn_reflns_theta_min         3.510
_diffrn_reflns_theta_max         73.929
_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        73.372
_diffrn_measured_fraction_theta_full 1.000


_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       29
_reflns_limit_h_min              -18
_reflns_limit_h_max              17
_reflns_limit_k_min              0
_reflns_limit_k_max              18
_reflns_limit_l_min              0
_reflns_limit_l_max              29

_oxford_diffrn_Wilson_B_factor   2.21
_oxford_diffrn_Wilson_scale      0.49

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

_refine_diff_density_min         -1.03
_refine_diff_density_max         1.32


# 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         10143
_refine_ls_number_restraints     126
_refine_ls_number_parameters     622
_oxford_refine_ls_R_factor_ref   0.0575
_refine_ls_wR_factor_ref         0.1274
_refine_ls_goodness_of_fit_ref   1.0315
_refine_ls_shift/su_max          0.0020959
_refine_ls_shift/su_mean         0.0000392


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        10143
_refine_ls_R_factor_all          0.0575
_refine_ls_wR_factor_all         0.1274

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                9294
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_gt          0.1250

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


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² +21.50P] 
 ,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 0.655957(19) 0.322866(19) 0.772972(12) 0.0243 1.0000 Uani . . . . . .
P1 P 0.65143(7) 0.33708(6) 0.67134(4) 0.0251 1.0000 Uani . . . . . .
P2 P 0.66988(7) 0.31650(8) 0.87748(4) 0.0330 1.0000 Uani . . . . . .
P101 P 1.08200(9) 0.30699(9) 0.85248(6) 0.0480 1.0000 Uani . . . . . .
F1 F 0.80518(15) 0.31644(15) 0.79577(10) 0.0289 1.0000 Uani . . . . . .
F101 F 1.1520(3) 0.3882(3) 0.87334(18) 0.0862 1.0000 Uani . . . . . .
F102 F 1.1468(3) 0.2717(4) 0.81482(18) 0.0999 1.0000 Uani . . . . . .
F103 F 1.1409(2) 0.2519(2) 0.90708(15) 0.0636 1.0000 Uani . . . . . .
F104 F 1.0090(2) 0.2288(2) 0.83378(19) 0.0773 1.0000 Uani . . . . . .
F105 F 1.0162(3) 0.3456(3) 0.89128(18) 0.0827 1.0000 Uani . . . . . .
F106 F 1.0222(2) 0.3647(3) 0.79891(17) 0.0743 1.0000 Uani . . . . . .
S1 S 0.64308(7) 0.16220(6) 0.77000(4) 0.0313 1.0000 Uani . . . . . .
S2 S 0.65703(7) 0.48332(7) 0.77322(5) 0.0357 1.0000 Uani . . . . . .
N1 N 0.7513(3) 0.0359(2) 0.73615(17) 0.0398 1.0000 Uani . . . . . .
N2 N 0.8272(2) 0.1583(2) 0.76065(15) 0.0301 1.0000 Uani . . . . . .
N3 N 0.7925(3) 0.6100(3) 0.8054(2) 0.0460 1.0000 Uani . . . . . .
N4 N 0.8524(2) 0.4793(2) 0.82021(15) 0.0342 1.0000 Uani . . . . . .
O1 O 0.4441(2) 0.3213(2) 0.73838(15) 0.0457 1.0000 Uani . . . . . .
C1 C 0.5265(3) 0.3237(3) 0.75259(18) 0.0332 1.0000 Uani . . . . . .
C2 C 0.7430(3) 0.1192(3) 0.75487(17) 0.0312 1.0000 Uani . . . . . .
C3 C 0.8898(3) 0.1006(3) 0.74569(19) 0.0378 1.0000 Uani . . . . . .
C4 C 0.8427(3) 0.0244(3) 0.7306(2) 0.0437 1.0000 Uani . . . . . .
C5 C 0.6775(4) -0.0315(3) 0.7258(3) 0.0595 1.0000 Uani . . . . . .
C6 C 0.7704(3) 0.5230(3) 0.80036(18) 0.0335 1.0000 Uani . . . . . .
C7 C 0.9268(3) 0.5375(3) 0.8374(2) 0.0462 1.0000 Uani . . . . . .
C8 C 0.8891(4) 0.6190(4) 0.8286(3) 0.0594 1.0000 Uani . . . . . .
C9 C 0.7243(5) 0.6829(4) 0.7897(3) 0.0682 1.0000 Uani . . . . . .
C11 C 0.6671(3) 0.2341(3) 0.63453(16) 0.0299 1.0000 Uani . . . . . .
C12 C 0.7497(3) 0.2136(3) 0.61808(18) 0.0373 1.0000 Uani . . . . . .
C13 C 0.7587(4) 0.1326(4) 0.5927(2) 0.0494 1.0000 Uani . . . . . .
C14 C 0.6866(4) 0.0717(4) 0.5831(2) 0.0556 1.0000 Uani . . . . . .
C15 C 0.6037(4) 0.0913(3) 0.5983(2) 0.0488 1.0000 Uani . . . . . .
C16 C 0.5936(3) 0.1717(3) 0.62446(18) 0.0362 1.0000 Uani . . . . . .
C17 C 0.5418(3) 0.3820(3) 0.62149(18) 0.0366 1.0000 Uani . U . . . .
C18 C 0.5173(5) 0.3584(4) 0.5626(2) 0.0628 1.0000 Uani . U . . . .
C19 C 0.4415(6) 0.3997(5) 0.5239(3) 0.0997 1.0000 Uani . U . . . .
C20 C 0.3909(6) 0.4657(5) 0.5424(3) 0.1071 1.0000 Uani . U . . . .
C21 C 0.4157(5) 0.4907(4) 0.6002(3) 0.0742 1.0000 Uani . U . . . .
C22 C 0.4911(3) 0.4492(3) 0.6399(2) 0.0420 1.0000 Uani . U . . . .
C23 C 0.7412(3) 0.4138(3) 0.65910(17) 0.0351 1.0000 Uani . . . . . .
C24 C 0.7158(4) 0.4896(3) 0.6242(2) 0.0437 1.0000 Uani . . . . . .
C25 C 0.7846(5) 0.5484(4) 0.6172(2) 0.0592 1.0000 Uani . . . . . .
C26 C 0.8786(5) 0.5331(4) 0.6444(2) 0.0683 1.0000 Uani . . . . . .
C27 C 0.9052(4) 0.4596(5) 0.6794(2) 0.0657 1.0000 Uani . . . . . .
C28 C 0.8370(3) 0.4001(4) 0.6870(2) 0.0467 1.0000 Uani . . . . . .
C31 C 0.7415(3) 0.2266(4) 0.91914(18) 0.0405 1.0000 Uani . . . . . .
C32 C 0.8184(4) 0.1912(5) 0.9019(2) 0.0607 1.0000 Uani . . . . . .
C33 C 0.8725(5) 0.1226(6) 0.9332(3) 0.0774 1.0000 Uani . . . . . .
C34 C 0.8532(4) 0.0911(5) 0.9837(2) 0.0673 1.0000 Uani . . . . . .
C35 C 0.7793(4) 0.1283(4) 1.0025(2) 0.0540 1.0000 Uani . . . . . .
C36 C 0.7230(3) 0.1947(4) 0.97018(19) 0.0431 1.0000 Uani . . . . . .
C37 C 0.7234(4) 0.4144(4) 0.9182(2) 0.0576 1.0000 Uani . U . . . .
C38 C 0.8174(5) 0.4108(5) 0.9539(2) 0.0804 1.0000 Uani . U . . . .
C39 C 0.8577(7) 0.4855(7) 0.9843(3) 0.1078 1.0000 Uani . U . . . .
C40 C 0.8076(8) 0.5619(6) 0.9788(3) 0.1098 1.0000 Uani . U . . . .
C41 C 0.7147(7) 0.5690(5) 0.9426(3) 0.0984 1.0000 Uani . U . . . .
C42 C 0.6740(6) 0.4930(4) 0.9121(3) 0.0728 1.0000 Uani . U . . . .
C43 C 0.5557(3) 0.3040(3) 0.89576(18) 0.0350 1.0000 Uani . . . . . .
C44 C 0.5315(3) 0.3532(3) 0.9394(2) 0.0445 1.0000 Uani . . . . . .
C45 C 0.4435(4) 0.3415(4) 0.9501(2) 0.0547 1.0000 Uani . . . . . .
C46 C 0.3792(4) 0.2814(4) 0.9185(3) 0.0596 1.0000 Uani . . . . . .
C47 C 0.4041(4) 0.2295(4) 0.8764(2) 0.0570 1.0000 Uani . . . . . .
C48 C 0.4918(3) 0.2410(4) 0.8653(2) 0.0458 1.0000 Uani . . . . . .
C101 C 1.0821(10) 0.2191(6) 1.0327(5) 0.1696 1.0000 Uani D U . . . .
C102 C 1.1742(10) 0.1771(6) 1.0495(4) 0.1699 1.0000 Uani D U . . . .
C103 C 1.1904(9) 0.1224(6) 1.1033(4) 0.1700 1.0000 Uani D U . . . .
C104 C 1.1194(9) 0.1172(6) 1.1306(5) 0.1695 1.0000 Uani D U . . . .
C105 C 1.0363(10) 0.1668(6) 1.1083(4) 0.1698 1.0000 Uani D U . . . .
C106 C 1.0180(9) 0.2167(6) 1.0617(4) 0.1699 1.0000 Uani D U . . . .
H1 H 0.8398 0.2131 0.7735 0.0500 1.0000 Uiso R . . . . .
H2 H 0.8455 0.4157 0.8143 0.0500 1.0000 Uiso R . . . . .
H31 H 0.9539 0.1127 0.7460 0.0458 1.0000 Uiso R . . . . .
H41 H 0.8676 -0.0281 0.7181 0.0515 1.0000 Uiso R . . . . .
H51 H 0.6607 -0.0428 0.7612 0.0710 1.0000 Uiso R . . . . .
H52 H 0.7006 -0.0844 0.7127 0.0710 1.0000 Uiso R . . . . .
H53 H 0.6231 -0.0114 0.6967 0.0710 1.0000 Uiso R . . . . .
H71 H 0.9921 0.5227 0.8527 0.0551 1.0000 Uiso R . . . . .
H81 H 0.9230 0.6733 0.8366 0.0696 1.0000 Uiso R . . . . .
H91 H 0.6906 0.6795 0.7494 0.0813 1.0000 Uiso R . . . . .
H92 H 0.6806 0.6791 0.8131 0.0813 1.0000 Uiso R . . . . .
H93 H 0.7575 0.7377 0.7971 0.0813 1.0000 Uiso R . . . . .
H121 H 0.8000 0.2555 0.6242 0.0458 1.0000 Uiso R . . . . .
H131 H 0.8156 0.1191 0.5822 0.0596 1.0000 Uiso R . . . . .
H141 H 0.6936 0.0165 0.5653 0.0652 1.0000 Uiso R . . . . .
H151 H 0.5535 0.0492 0.5913 0.0595 1.0000 Uiso R . . . . .
H161 H 0.5371 0.1848 0.6356 0.0436 1.0000 Uiso R . . . . .
H181 H 0.5521 0.3133 0.5493 0.0728 1.0000 Uiso R . . . . .
H191 H 0.4251 0.3838 0.4836 0.1332 1.0000 Uiso R . . . . .
H201 H 0.3392 0.4934 0.5150 0.1459 1.0000 Uiso R . . . . .
H211 H 0.3803 0.5356 0.6131 0.0846 1.0000 Uiso R . . . . .
H221 H 0.5086 0.4666 0.6799 0.0492 1.0000 Uiso R . . . . .
H241 H 0.6506 0.5009 0.6055 0.0541 1.0000 Uiso R . . . . .
H251 H 0.7672 0.5994 0.5931 0.0723 1.0000 Uiso R . . . . .
H261 H 0.9260 0.5730 0.6391 0.0805 1.0000 Uiso R . . . . .
H271 H 0.9704 0.4496 0.6987 0.0771 1.0000 Uiso R . . . . .
H281 H 0.8555 0.3496 0.7113 0.0575 1.0000 Uiso R . . . . .
H321 H 0.8338 0.2147 0.8684 0.0739 1.0000 Uiso R . . . . .
H331 H 0.9223 0.0970 0.9197 0.0903 1.0000 Uiso R . . . . .
H341 H 0.8901 0.0445 1.0055 0.0808 1.0000 Uiso R . . . . .
H351 H 0.7671 0.1082 1.0379 0.0643 1.0000 Uiso R . . . . .
H361 H 0.6716 0.2188 0.9829 0.0521 1.0000 Uiso R . . . . .
H381 H 0.8536 0.3577 0.9576 0.1011 1.0000 Uiso R . . . . .
H391 H 0.9201 0.4843 1.0101 0.1526 1.0000 Uiso R . . . . .
H401 H 0.8363 0.6133 0.9992 0.1790 1.0000 Uiso R . . . . .
H411 H 0.6792 0.6225 0.9384 0.1398 1.0000 Uiso R . . . . .
H421 H 0.6114 0.4949 0.8866 0.0855 1.0000 Uiso R . . . . .
H441 H 0.5753 0.3953 0.9613 0.0549 1.0000 Uiso R . . . . .
H451 H 0.4275 0.3746 0.9803 0.0656 1.0000 Uiso R . . . . .
H461 H 0.3181 0.2756 0.9253 0.0702 1.0000 Uiso R . . . . .
H471 H 0.3607 0.1867 0.8550 0.0684 1.0000 Uiso R . . . . .
H481 H 0.5090 0.2052 0.8367 0.0560 1.0000 Uiso R . . . . .
H1011 H 1.0662 0.2511 0.9968 0.1788 1.0000 Uiso R . . . . .
H1021 H 1.2246 0.1861 1.0276 0.1995 1.0000 Uiso R . . . . .
H1031 H 1.2482 0.0914 1.1194 0.2013 1.0000 Uiso R . . . . .
H1041 H 1.1244 0.0816 1.1644 0.1694 1.0000 Uiso R . . . . .
H1051 H 0.9883 0.1628 1.1287 0.1902 1.0000 Uiso R . . . . .
H1061 H 0.9604 0.2493 1.0488 0.1982 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.480(6)
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 . P1 . 2.3970(9) yes
Ru1 . P2 . 2.4277(10) yes
Ru1 . F1 . 2.098(2) yes
Ru1 . S1 . 2.4338(10) yes
Ru1 . S2 . 2.4238(11) yes
Ru1 . C1 . 1.818(4) yes
P1 . C11 . 1.827(4) yes
P1 . C17 . 1.843(4) yes
P1 . C23 . 1.828(4) yes
P2 . C31 . 1.832(5) yes
P2 . C37 . 1.823(5) yes
P2 . C43 . 1.836(4) yes
P101 . F101 . 1.587(4) yes
P101 . F102 . 1.555(4) yes
P101 . F103 . 1.583(3) yes
P101 . F104 . 1.571(3) yes
P101 . F105 . 1.603(4) yes
P101 . F106 . 1.592(3) yes
S1 . C2 . 1.716(4) yes
S2 . C6 . 1.713(4) yes
N1 . C2 . 1.351(5) yes
N1 . C4 . 1.384(6) yes
N1 . C5 . 1.452(6) yes
N2 . C2 . 1.335(5) yes
N2 . C3 . 1.375(5) yes
N2 . H1 . 0.884 no
N3 . C6 . 1.351(6) yes
N3 . C8 . 1.375(7) yes
N3 . C9 . 1.463(7) yes
N4 . C6 . 1.335(5) yes
N4 . C7 . 1.371(5) yes
N4 . H2 . 0.973 no
O1 . C1 . 1.158(5) yes
C3 . C4 . 1.338(7) yes
C3 . H31 . 0.950 no
C4 . H41 . 0.951 no
C5 . H51 . 0.950 no
C5 . H52 . 0.950 no
C5 . H53 . 0.950 no
C7 . C8 . 1.342(8) yes
C7 . H71 . 0.950 no
C8 . H81 . 0.950 no
C9 . H91 . 0.950 no
C9 . H92 . 0.950 no
C9 . H93 . 0.950 no
C11 . C12 . 1.394(6) yes
C11 . C16 . 1.398(6) yes
C12 . C13 . 1.384(7) yes
C12 . H121 . 0.950 no
C13 . C14 . 1.368(8) yes
C13 . H131 . 0.950 no
C14 . C15 . 1.383(8) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.388(6) yes
C15 . H151 . 0.950 no
C16 . H161 . 0.950 no
C17 . C18 . 1.390(6) yes
C17 . C22 . 1.391(6) yes
C18 . C19 . 1.381(8) yes
C18 . H181 . 0.950 no
C19 . C20 . 1.379(10) yes
C19 . H191 . 0.950 no
C20 . C21 . 1.371(9) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.390(6) yes
C21 . H211 . 0.950 no
C22 . H221 . 0.950 no
C23 . C24 . 1.402(6) yes
C23 . C28 . 1.391(7) yes
C24 . C25 . 1.382(7) yes
C24 . H241 . 0.951 no
C25 . C26 . 1.369(9) yes
C25 . H251 . 0.950 no
C26 . C27 . 1.377(9) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.386(7) yes
C27 . H271 . 0.950 no
C28 . H281 . 0.950 no
C31 . C32 . 1.396(7) yes
C31 . C36 . 1.392(6) yes
C32 . C33 . 1.389(8) yes
C32 . H321 . 0.950 no
C33 . C34 . 1.381(8) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.389(8) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.388(7) yes
C35 . H351 . 0.950 no
C36 . H361 . 0.950 no
C37 . C38 . 1.406(9) yes
C37 . C42 . 1.376(10) yes
C38 . C39 . 1.382(10) yes
C38 . H381 . 0.950 no
C39 . C40 . 1.354(14) yes
C39 . H391 . 0.950 no
C40 . C41 . 1.400(13) yes
C40 . H401 . 0.950 no
C41 . C42 . 1.401(8) yes
C41 . H411 . 0.950 no
C42 . H421 . 0.950 no
C43 . C44 . 1.392(6) yes
C43 . C48 . 1.390(6) yes
C44 . C45 . 1.383(7) yes
C44 . H441 . 0.950 no
C45 . C46 . 1.375(9) yes
C45 . H451 . 0.950 no
C46 . C47 . 1.389(9) yes
C46 . H461 . 0.950 no
C47 . C48 . 1.381(6) yes
C47 . H471 . 0.950 no
C48 . H481 . 0.950 no
C101 . C102 . 1.440(9) yes
C101 . C106 . 1.298(9) yes
C101 . H1011 . 0.950 no
C102 . C103 . 1.481(8) yes
C102 . H1021 . 1.016 no
C103 . C104 . 1.361(9) yes
C103 . H1031 . 0.950 no
C104 . C105 . 1.402(9) yes
C104 . H1041 . 0.950 no
C105 . C106 . 1.303(8) yes
C105 . H1051 . 0.950 no
C106 . H1061 . 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
P1 . Ru1 . P2 . 175.78(4) yes
P1 . Ru1 . F1 . 90.66(6) yes
P2 . Ru1 . F1 . 86.38(6) yes
P1 . Ru1 . S1 . 94.53(3) yes
P2 . Ru1 . S1 . 88.55(4) yes
F1 . Ru1 . S1 . 91.60(7) yes
P1 . Ru1 . S2 . 84.91(4) yes
P2 . Ru1 . S2 . 92.20(4) yes
F1 . Ru1 . S2 . 92.30(7) yes
S1 . Ru1 . S2 . 176.07(4) yes
P1 . Ru1 . C1 . 89.09(13) yes
P2 . Ru1 . C1 . 93.98(13) yes
F1 . Ru1 . C1 . 177.70(15) yes
S1 . Ru1 . C1 . 86.14(13) yes
S2 . Ru1 . C1 . 89.96(13) yes
Ru1 . P1 . C11 . 115.35(13) yes
Ru1 . P1 . C17 . 117.53(15) yes
C11 . P1 . C17 . 101.91(18) yes
Ru1 . P1 . C23 . 112.71(13) yes
C11 . P1 . C23 . 106.21(19) yes
C17 . P1 . C23 . 101.5(2) yes
Ru1 . P2 . C31 . 117.27(15) yes
Ru1 . P2 . C37 . 114.42(16) yes
C31 . P2 . C37 . 102.4(3) yes
Ru1 . P2 . C43 . 114.13(14) yes
C31 . P2 . C43 . 102.6(2) yes
C37 . P2 . C43 . 104.2(2) yes
F101 . P101 . F102 . 90.3(3) yes
F101 . P101 . F103 . 89.37(19) yes
F102 . P101 . F103 . 90.4(2) yes
F101 . P101 . F104 . 176.9(3) yes
F102 . P101 . F104 . 92.8(3) yes
F103 . P101 . F104 . 90.8(2) yes
F101 . P101 . F105 . 88.5(3) yes
F102 . P101 . F105 . 178.7(3) yes
F103 . P101 . F105 . 90.0(2) yes
F104 . P101 . F105 . 88.4(2) yes
F101 . P101 . F106 . 89.7(2) yes
F102 . P101 . F106 . 91.1(2) yes
F103 . P101 . F106 . 178.2(2) yes
F104 . P101 . F106 . 90.1(2) yes
F105 . P101 . F106 . 88.4(2) yes
Ru1 . S1 . C2 . 108.69(14) yes
Ru1 . S2 . C6 . 110.84(15) yes
C2 . N1 . C4 . 108.7(4) yes
C2 . N1 . C5 . 125.6(4) yes
C4 . N1 . C5 . 125.7(4) yes
C2 . N2 . C3 . 110.3(4) yes
C2 . N2 . H1 . 123.4 no
C3 . N2 . H1 . 126.3 no
C6 . N3 . C8 . 109.0(4) yes
C6 . N3 . C9 . 125.5(4) yes
C8 . N3 . C9 . 125.4(4) yes
C6 . N4 . C7 . 110.5(4) yes
C6 . N4 . H2 . 112.9 no
C7 . N4 . H2 . 136.0 no
O1 . C1 . Ru1 . 177.4(4) yes
S1 . C2 . N1 . 125.2(3) yes
S1 . C2 . N2 . 128.2(3) yes
N1 . C2 . N2 . 106.6(4) yes
N2 . C3 . C4 . 106.6(4) yes
N2 . C3 . H31 . 126.5 no
C4 . C3 . H31 . 126.9 no
N1 . C4 . C3 . 107.7(4) yes
N1 . C4 . H41 . 126.2 no
C3 . C4 . H41 . 126.1 no
N1 . C5 . H51 . 109.3 no
N1 . C5 . H52 . 109.5 no
H51 . C5 . H52 . 109.5 no
N1 . C5 . H53 . 109.6 no
H51 . C5 . H53 . 109.5 no
H52 . C5 . H53 . 109.5 no
S2 . C6 . N3 . 123.8(3) yes
S2 . C6 . N4 . 129.9(3) yes
N3 . C6 . N4 . 106.3(4) yes
N4 . C7 . C8 . 106.5(4) yes
N4 . C7 . H71 . 126.5 no
C8 . C7 . H71 . 127.0 no
N3 . C8 . C7 . 107.7(4) yes
N3 . C8 . H81 . 126.0 no
C7 . C8 . H81 . 126.3 no
N3 . C9 . H91 . 110.3 no
N3 . C9 . H92 . 108.8 no
H91 . C9 . H92 . 109.5 no
N3 . C9 . H93 . 109.4 no
H91 . C9 . H93 . 109.5 no
H92 . C9 . H93 . 109.5 no
P1 . C11 . C12 . 123.3(3) yes
P1 . C11 . C16 . 117.9(3) yes
C12 . C11 . C16 . 118.8(4) yes
C11 . C12 . C13 . 120.4(5) yes
C11 . C12 . H121 . 119.8 no
C13 . C12 . H121 . 119.9 no
C12 . C13 . C14 . 120.7(5) yes
C12 . C13 . H131 . 119.5 no
C14 . C13 . H131 . 119.8 no
C13 . C14 . C15 . 119.8(5) yes
C13 . C14 . H141 . 119.7 no
C15 . C14 . H141 . 120.5 no
C14 . C15 . C16 . 120.5(5) yes
C14 . C15 . H151 . 119.7 no
C16 . C15 . H151 . 119.8 no
C11 . C16 . C15 . 119.9(4) yes
C11 . C16 . H161 . 119.6 no
C15 . C16 . H161 . 120.4 no
P1 . C17 . C18 . 119.6(4) yes
P1 . C17 . C22 . 120.7(3) yes
C18 . C17 . C22 . 119.0(4) yes
C17 . C18 . C19 . 119.6(5) yes
C17 . C18 . H181 . 119.9 no
C19 . C18 . H181 . 120.5 no
C18 . C19 . C20 . 121.1(6) yes
C18 . C19 . H191 . 119.5 no
C20 . C19 . H191 . 119.3 no
C19 . C20 . C21 . 119.7(5) yes
C19 . C20 . H201 . 119.7 no
C21 . C20 . H201 . 120.6 no
C20 . C21 . C22 . 120.0(6) yes
C20 . C21 . H211 . 119.6 no
C22 . C21 . H211 . 120.3 no
C17 . C22 . C21 . 120.5(5) yes
C17 . C22 . H221 . 119.4 no
C21 . C22 . H221 . 120.1 no
P1 . C23 . C24 . 121.6(4) yes
P1 . C23 . C28 . 120.0(3) yes
C24 . C23 . C28 . 118.3(4) yes
C23 . C24 . C25 . 120.7(5) yes
C23 . C24 . H241 . 119.6 no
C25 . C24 . H241 . 119.8 no
C24 . C25 . C26 . 120.1(5) yes
C24 . C25 . H251 . 120.4 no
C26 . C25 . H251 . 119.5 no
C25 . C26 . C27 . 120.3(5) yes
C25 . C26 . H261 . 120.1 no
C27 . C26 . H261 . 119.6 no
C26 . C27 . C28 . 120.3(6) yes
C26 . C27 . H271 . 120.1 no
C28 . C27 . H271 . 119.6 no
C23 . C28 . C27 . 120.3(5) yes
C23 . C28 . H281 . 119.6 no
C27 . C28 . H281 . 120.1 no
P2 . C31 . C32 . 120.9(4) yes
P2 . C31 . C36 . 120.6(4) yes
C32 . C31 . C36 . 118.4(5) yes
C31 . C32 . C33 . 121.0(5) yes
C31 . C32 . H321 . 119.1 no
C33 . C32 . H321 . 119.8 no
C32 . C33 . C34 . 120.0(6) yes
C32 . C33 . H331 . 119.9 no
C34 . C33 . H331 . 120.1 no
C33 . C34 . C35 . 119.4(6) yes
C33 . C34 . H341 . 120.5 no
C35 . C34 . H341 . 120.1 no
C34 . C35 . C36 . 120.7(5) yes
C34 . C35 . H351 . 119.7 no
C36 . C35 . H351 . 119.6 no
C31 . C36 . C35 . 120.4(5) yes
C31 . C36 . H361 . 119.5 no
C35 . C36 . H361 . 120.1 no
P2 . C37 . C38 . 119.8(6) yes
P2 . C37 . C42 . 120.4(5) yes
C38 . C37 . C42 . 119.7(6) yes
C37 . C38 . C39 . 119.4(9) yes
C37 . C38 . H381 . 121.1 no
C39 . C38 . H381 . 119.5 no
C38 . C39 . C40 . 120.2(9) yes
C38 . C39 . H391 . 121.3 no
C40 . C39 . H391 . 118.5 no
C39 . C40 . C41 . 122.1(7) yes
C39 . C40 . H401 . 119.8 no
C41 . C40 . H401 . 118.1 no
C40 . C41 . C42 . 117.4(9) yes
C40 . C41 . H411 . 122.7 no
C42 . C41 . H411 . 119.9 no
C41 . C42 . C37 . 121.0(8) yes
C41 . C42 . H421 . 120.4 no
C37 . C42 . H421 . 118.6 no
P2 . C43 . C44 . 122.9(4) yes
P2 . C43 . C48 . 118.2(3) yes
C44 . C43 . C48 . 118.9(4) yes
C43 . C44 . C45 . 119.9(5) yes
C43 . C44 . H441 . 119.7 no
C45 . C44 . H441 . 120.4 no
C44 . C45 . C46 . 121.0(5) yes
C44 . C45 . H451 . 119.7 no
C46 . C45 . H451 . 119.3 no
C45 . C46 . C47 . 119.5(5) yes
C45 . C46 . H461 . 120.1 no
C47 . C46 . H461 . 120.4 no
C46 . C47 . C48 . 119.7(5) yes
C46 . C47 . H471 . 120.0 no
C48 . C47 . H471 . 120.2 no
C43 . C48 . C47 . 120.9(5) yes
C43 . C48 . H481 . 119.4 no
C47 . C48 . H481 . 119.7 no
C102 . C101 . C106 . 126.1(12) yes
C102 . C101 . H1011 . 117.3 no
C106 . C101 . H1011 . 116.5 no
C101 . C102 . C103 . 114.0(11) yes
C101 . C102 . H1021 . 123.2 no
C103 . C102 . H1021 . 122.8 no
C102 . C103 . C104 . 118.2(11) yes
C102 . C103 . H1031 . 122.8 no
C104 . C103 . H1031 . 119.0 no
C103 . C104 . C105 . 118.7(11) yes
C103 . C104 . H1041 . 122.3 no
C105 . C104 . H1041 . 119.0 no
C104 . C105 . C106 . 126.0(12) yes
C104 . C105 . H1051 . 117.0 no
C106 . C105 . H1051 . 117.0 no
C105 . C106 . C101 . 116.7(12) yes
C105 . C106 . H1061 . 122.4 no
C101 . C106 . H1061 . 120.9 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
C44 . H441 . C42 . 121.13 0.950 2.549 3.147(9) yes



# 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
-1 0 6 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_kmac185(1)
_database_code_depnum_ccdc_archive 'CCDC 1881118'
_audit_update_record             
;
2018-11-26 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;
_audit_creation_date             2018-05-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H27 Cl2 N4 O P Ru S2'
_chemical_formula_sum            'C27 H27 Cl2 N4 O P Ru S2'
_chemical_formula_weight         690.58
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C27H27RuN4S2BOPCl
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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'

_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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   9.2352(4)
_cell_length_b                   16.5996(6)
_cell_length_c                   18.7713(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.733(4)
_cell_angle_gamma                90
_cell_volume                     2867.84(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5801
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.7830
_cell_measurement_theta_min      4.0820
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.057
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9934
_diffrn_reflns_point_group_measured_fraction_full 0.832
_diffrn_reflns_point_group_measured_fraction_max 0.693
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.326
_diffrn_reflns_theta_min         3.456
_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 0.997
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  83.00   1.00   60.04    --   15.42  77.00 -90.00   94
  2  ω      4.00  54.00   1.00   60.04    --   15.42 -99.00  60.00   50
  3  ω    -50.00  42.00   1.00   60.04    --   15.42 -77.00 150.00   92
  4  ω    -40.00  38.00   1.00   60.04    --   15.42 -19.00 -30.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0420954000
_diffrn_orient_matrix_UB_12      -0.0322096000
_diffrn_orient_matrix_UB_13      0.0120231000
_diffrn_orient_matrix_UB_21      0.0585691000
_diffrn_orient_matrix_UB_22      -0.0269029000
_diffrn_orient_matrix_UB_23      -0.0038748000
_diffrn_orient_matrix_UB_31      0.0273802000
_diffrn_orient_matrix_UB_32      0.0079905000
_diffrn_orient_matrix_UB_33      0.0357193000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.589
_reflns_Friedel_fraction_full    0.667
_reflns_Friedel_fraction_max     0.515
_reflns_number_gt                5212
_reflns_number_total             5442
_reflns_odcompleteness_completeness 99.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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         0.589
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 
;
 Flack x determined using 1843 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.017(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5442
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0291
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0351P)²+0.1202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0653
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), C12(H12), C13(H13), C16(H16), C17(H17), C22(H22), C23(H23),
 C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
  C34(H34), C35(H35), C36(H36), C37(H37), C38(H38)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_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 0.55177(2) 0.57896(2) 0.43793(2) 0.01658(8) Uani 1 1 d . . . . .
Cl1 Cl 0.42237(13) 0.70923(6) 0.41983(6) 0.0255(2) Uani 1 1 d . . . . .
Cl2 Cl 0.54088(16) 0.56636(8) 0.30615(6) 0.0316(3) Uani 1 1 d . . . . .
S1 S 0.78421(13) 0.64603(7) 0.45121(5) 0.0243(2) Uani 1 1 d . . . . .
S2 S 0.34195(13) 0.49108(6) 0.43678(6) 0.0232(2) Uani 1 1 d . . . . .
P3 P 0.55288(13) 0.58123(6) 0.56107(6) 0.0152(3) Uani 1 1 d . . . . .
O1 O 0.7292(5) 0.43131(19) 0.4348(2) 0.0399(9) Uani 1 1 d . . . . .
N1 N 0.9139(4) 0.7662(2) 0.38418(18) 0.0251(8) Uani 1 1 d . . . . .
N2 N 0.7342(5) 0.7152(2) 0.31806(17) 0.0263(9) Uani 1 1 d . . . . .
H2 H 0.660969 0.685917 0.303292 0.032 Uiso 1 1 calc R . . . .
N3 N 0.0746(4) 0.4851(2) 0.36564(19) 0.0234(8) Uani 1 1 d . . . . .
N4 N 0.1833(4) 0.5969(2) 0.34809(18) 0.0241(8) Uani 1 1 d . . . . .
H4 H 0.247410 0.634555 0.350149 0.029 Uiso 1 1 calc R . . . .
C1 C 0.6598(5) 0.4867(3) 0.4382(2) 0.0261(10) Uani 1 1 d . . . . .
C11 C 0.8075(5) 0.7100(2) 0.3825(2) 0.0202(9) Uani 1 1 d . . . . .
C12 C 0.7946(6) 0.7749(3) 0.2793(2) 0.0337(12) Uani 1 1 d . . . . .
H12 H 0.764052 0.790188 0.232775 0.040 Uiso 1 1 calc R . . . .
C13 C 0.9043(6) 0.8070(3) 0.3199(2) 0.0346(12) Uani 1 1 d . . . . .
H13 H 0.963571 0.849072 0.307434 0.042 Uiso 1 1 calc R . . . .
C14 C 1.0186(6) 0.7805(3) 0.4450(3) 0.0398(15) Uani 1 1 d . . . . .
H14A H 0.968044 0.791142 0.486660 0.060 Uiso 1 1 calc GR . . . .
H14B H 1.077919 0.826074 0.435280 0.060 Uiso 1 1 calc GR . . . .
H14C H 1.079005 0.733814 0.453156 0.060 Uiso 1 1 calc GR . . . .
C15 C 0.1982(5) 0.5261(2) 0.3825(2) 0.0201(9) Uani 1 1 d . . . . .
C16 C 0.0506(5) 0.6004(3) 0.3090(2) 0.0260(10) Uani 1 1 d . . . . .
H16 H 0.015318 0.642944 0.280369 0.031 Uiso 1 1 calc R . . . .
C17 C -0.0184(5) 0.5309(3) 0.3202(2) 0.0272(10) Uani 1 1 d . . . . .
H17 H -0.110793 0.516258 0.301089 0.033 Uiso 1 1 calc R . . . .
C18 C 0.0483(6) 0.4036(3) 0.3903(3) 0.0362(12) Uani 1 1 d . . . . .
H18A H 0.132019 0.370778 0.384481 0.054 Uiso 1 1 calc GR . . . .
H18B H -0.034509 0.381349 0.362870 0.054 Uiso 1 1 calc GR . . . .
H18C H 0.029883 0.405038 0.439908 0.054 Uiso 1 1 calc GR . . . .
C21 C 0.6452(5) 0.6626(2) 0.6127(2) 0.0199(9) Uani 1 1 d . . . . .
C22 C 0.6498(5) 0.7400(2) 0.5828(2) 0.0251(9) Uani 1 1 d . . . . .
H22 H 0.608231 0.749373 0.536681 0.030 Uiso 1 1 calc R . . . .
C23 C 0.7170(5) 0.8027(3) 0.6224(3) 0.0319(11) Uani 1 1 d . . . . .
H23 H 0.719398 0.853983 0.602585 0.038 Uiso 1 1 calc R . . . .
C24 C 0.7798(6) 0.7897(3) 0.6904(3) 0.0377(12) Uani 1 1 d . . . . .
H24 H 0.826417 0.831729 0.715844 0.045 Uiso 1 1 calc R . . . .
C25 C 0.7734(6) 0.7141(3) 0.7210(3) 0.0383(12) Uani 1 1 d . . . . .
H25 H 0.813925 0.705475 0.767423 0.046 Uiso 1 1 calc R . . . .
C26 C 0.7066(5) 0.6513(3) 0.6825(2) 0.0303(10) Uani 1 1 d . . . . .
H26 H 0.702416 0.600725 0.703533 0.036 Uiso 1 1 calc R . . . .
C27 C 0.6461(5) 0.4904(2) 0.5950(2) 0.0185(8) Uani 1 1 d . . . . .
C28 C 0.7974(6) 0.4904(3) 0.6008(2) 0.0286(10) Uani 1 1 d . . . . .
H28 H 0.847596 0.538248 0.595206 0.034 Uiso 1 1 calc R . . . .
C29 C 0.8738(6) 0.4192(3) 0.6147(3) 0.0338(11) Uani 1 1 d . . . . .
H29 H 0.974808 0.419618 0.618696 0.041 Uiso 1 1 calc R . . . .
C30 C 0.8002(6) 0.3478(3) 0.6228(3) 0.0351(12) Uani 1 1 d . . . . .
H30 H 0.851384 0.300199 0.631813 0.042 Uiso 1 1 calc R . . . .
C31 C 0.6502(6) 0.3475(2) 0.6173(2) 0.0304(11) Uani 1 1 d . . . . .
H31 H 0.600526 0.299602 0.623467 0.036 Uiso 1 1 calc R . . . .
C32 C 0.5736(5) 0.4178(2) 0.6026(2) 0.0221(9) Uani 1 1 d . . . . .
H32 H 0.472604 0.416587 0.597815 0.026 Uiso 1 1 calc R . . . .
C33 C 0.3779(5) 0.5807(2) 0.6008(2) 0.0163(8) Uani 1 1 d . . . . .
C34 C 0.3674(5) 0.5453(2) 0.6677(2) 0.0223(9) Uani 1 1 d . . . . .
H34 H 0.448845 0.521292 0.691328 0.027 Uiso 1 1 calc R . . . .
C35 C 0.2386(5) 0.5455(3) 0.6988(2) 0.0247(10) Uani 1 1 d . . . . .
H35 H 0.232147 0.520313 0.742735 0.030 Uiso 1 1 calc R . . . .
C36 C 0.1169(5) 0.5833(2) 0.6649(2) 0.0254(10) Uani 1 1 d . . . . .
H36 H 0.029527 0.583960 0.686218 0.030 Uiso 1 1 calc R . . . .
C37 C 0.1271(5) 0.6199(2) 0.5991(2) 0.0250(9) Uani 1 1 d . . . . .
H37 H 0.046413 0.645634 0.576503 0.030 Uiso 1 1 calc R . . . .
C38 C 0.2562(5) 0.6184(2) 0.5669(2) 0.0213(9) Uani 1 1 d . . . . .
H38 H 0.261989 0.642652 0.522535 0.026 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 Cl1 2.4804(11) . ?
Ru1 Cl2 2.4763(11) . ?
Ru1 S1 2.4128(12) . ?
Ru1 S2 2.4240(11) . ?
Ru1 P3 2.3110(11) . ?
Ru1 C1 1.827(5) . ?
S1 C11 1.697(4) . ?
S2 C15 1.708(4) . ?
P3 C21 1.832(4) . ?
P3 C27 1.825(4) . ?
P3 C33 1.835(4) . ?
O1 C1 1.126(6) . ?
N1 C11 1.353(5) . ?
N1 C13 1.380(6) . ?
N1 C14 1.453(6) . ?
N2 H2 0.8600 . ?
N2 C11 1.340(5) . ?
N2 C12 1.375(6) . ?
N3 C15 1.344(5) . ?
N3 C17 1.387(6) . ?
N3 C18 1.456(6) . ?
N4 H4 0.8600 . ?
N4 C15 1.342(5) . ?
N4 C16 1.377(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.328(7) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C16 H16 0.9300 . ?
C16 C17 1.343(6) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C21 C22 1.403(6) . ?
C21 C26 1.398(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.396(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.375(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.384(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.384(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.392(7) . ?
C27 C32 1.392(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.390(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.380(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.380(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.380(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.398(5) . ?
C33 C38 1.394(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.368(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.395(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.386(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.381(6) . ?
C38 H38 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
Cl2 Ru1 Cl1 87.56(4) . . ?
S1 Ru1 Cl1 91.51(4) . . ?
S1 Ru1 Cl2 96.01(4) . . ?
S1 Ru1 S2 169.21(4) . . ?
S2 Ru1 Cl1 98.49(4) . . ?
S2 Ru1 Cl2 88.50(4) . . ?
P3 Ru1 Cl1 94.88(4) . . ?
P3 Ru1 Cl2 175.58(4) . . ?
P3 Ru1 S1 87.63(4) . . ?
P3 Ru1 S2 87.49(4) . . ?
C1 Ru1 Cl1 170.99(14) . . ?
C1 Ru1 Cl2 84.80(14) . . ?
C1 Ru1 S1 84.57(15) . . ?
C1 Ru1 S2 86.09(15) . . ?
C1 Ru1 P3 93.06(14) . . ?
C11 S1 Ru1 112.20(16) . . ?
C15 S2 Ru1 112.46(14) . . ?
C21 P3 Ru1 120.28(14) . . ?
C21 P3 C33 100.11(19) . . ?
C27 P3 Ru1 107.38(13) . . ?
C27 P3 C21 103.85(19) . . ?
C27 P3 C33 105.07(19) . . ?
C33 P3 Ru1 118.38(14) . . ?
C11 N1 C13 108.9(4) . . ?
C11 N1 C14 124.5(3) . . ?
C13 N1 C14 126.6(4) . . ?
C11 N2 H2 125.4 . . ?
C11 N2 C12 109.1(4) . . ?
C12 N2 H2 125.4 . . ?
C15 N3 C17 109.7(4) . . ?
C15 N3 C18 123.8(4) . . ?
C17 N3 C18 126.4(4) . . ?
C15 N4 H4 124.9 . . ?
C15 N4 C16 110.2(4) . . ?
C16 N4 H4 124.9 . . ?
O1 C1 Ru1 176.0(4) . . ?
N1 C11 S1 123.4(3) . . ?
N2 C11 S1 129.8(3) . . ?
N2 C11 N1 106.7(3) . . ?
N2 C12 H12 126.0 . . ?
C13 C12 N2 107.9(4) . . ?
C13 C12 H12 126.0 . . ?
N1 C13 H13 126.4 . . ?
C12 C13 N1 107.3(4) . . ?
C12 C13 H13 126.4 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 S2 124.8(3) . . ?
N4 C15 S2 129.0(3) . . ?
N4 C15 N3 106.2(4) . . ?
N4 C16 H16 126.5 . . ?
C17 C16 N4 107.0(4) . . ?
C17 C16 H16 126.5 . . ?
N3 C17 H17 126.6 . . ?
C16 C17 N3 106.8(4) . . ?
C16 C17 H17 126.6 . . ?
N3 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
N3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C21 P3 119.4(3) . . ?
C26 C21 P3 122.1(3) . . ?
C26 C21 C22 118.4(4) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.7(4) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.9(4) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.9(4) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 119.9(5) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 H26 119.4 . . ?
C25 C26 C21 121.2(4) . . ?
C25 C26 H26 119.4 . . ?
C28 C27 P3 117.9(3) . . ?
C32 C27 P3 122.3(3) . . ?
C32 C27 C28 118.7(4) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.3(4) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(5) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.7(4) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.4(4) . . ?
C32 C31 H31 119.8 . . ?
C27 C32 H32 119.7 . . ?
C31 C32 C27 120.6(4) . . ?
C31 C32 H32 119.7 . . ?
C34 C33 P3 119.7(3) . . ?
C38 C33 P3 121.1(3) . . ?
C38 C33 C34 119.1(4) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.7(4) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(4) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.5(4) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.4(4) . . ?
C38 C37 H37 119.8 . . ?
C33 C38 H38 120.0 . . ?
C37 C38 C33 120.1(4) . . ?
C37 C38 H38 120.0 . . ?

_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 1.383
_oxdiff_exptl_absorpt_empirical_full_min 0.732
####################################################################### 
# 
# 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_KMAc189a
_database_code_depnum_ccdc_archive 'CCDC 1881124'
_audit_update_record             
;
2018-11-26 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;
_audit_creation_date             2018-05-02
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'xcalibur in C:\Users\Kathy\Docu At 10:35 on '
_chemical_name_systematic        ?
_chemical_melting_point          ?
# start Validation Reply Form
_vrf_PLAT420_KMAc189a            
;
PROBLEM: D-H Without Acceptor O29 --H863 Please Check
RESPONSE: The alert is due to the disorder associated 
with the specified oxygen atom. 
;

# 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                   9.44390(10)
_cell_length_b                   15.2581(3)
_cell_length_c                   26.4419(4)
_cell_angle_alpha                93.1670(14)
_cell_angle_beta                 92.0931(12)
_cell_angle_gamma                93.9263(13)
_cell_volume                     3792.32(6)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
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'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
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'
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'
Ru 0.0552 3.2960 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928
5.3787 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C45 H57 B3 N12 O9 P6 Ru3 S6 
# Dc =      1.42 Fooo =   1884.00 Mu =     79.43 M =   1623.90
# Found Formula = C45 H87 B3 N12 O21 P6 Ru3 S6 
# Dc =      1.62 FOOO =   1884.00 Mu =     81.37 M =   1846.13

_chemical_formula_sum            'C45 H87 B3 N12 O21 P6 Ru3 S6'
_chemical_formula_moiety         'C45 H87 B3 N12 O21 P6 Ru3 S6'
_chemical_compound_source        ?
_chemical_formula_weight         1846.13


_cell_measurement_reflns_used    24924
_cell_measurement_theta_min      4
_cell_measurement_theta_max      74
_cell_measurement_temperature    150

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.043
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_max          0.422

_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1884
_exptl_absorpt_coefficient_mu    8.137

# Sheldrick geometric approximatio 0.63 0.70 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_T_max  0.70
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       'φ & ω scans'

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

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            54077
_reflns_number_total             15286
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_sigmaI/netI    0.0541
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 15286 
# Theoretical number of reflections is about 30806 


_diffrn_reflns_theta_min         3.439
_diffrn_reflns_theta_max         74.022
_diffrn_measured_fraction_theta_max 0.993

_diffrn_reflns_theta_full        71.592
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_reflns_limit_h_min              -11
_reflns_limit_h_max              11
_reflns_limit_k_min              -18
_reflns_limit_k_max              18
_reflns_limit_l_min              0
_reflns_limit_l_max              32

_oxford_diffrn_Wilson_B_factor   1.47
_oxford_diffrn_Wilson_scale      0.27

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

_refine_diff_density_min         -1.12
_refine_diff_density_max         1.66


# 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         15286
_refine_ls_number_restraints     0
_refine_ls_number_parameters     914
_oxford_refine_ls_R_factor_ref   0.0416
_refine_ls_wR_factor_ref         0.0975
_refine_ls_goodness_of_fit_ref   1.0496
_refine_ls_shift/su_max          0.0020359
_refine_ls_shift/su_mean         0.0000473


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        15286
_refine_ls_R_factor_all          0.0416
_refine_ls_wR_factor_all         0.0975

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                13859
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_gt          0.0943

# 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) + ( 0.05P)² + 7.89P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

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

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

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


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
B1 B 0.5646(3) 0.3341(2) 0.35760(13) 0.0157 1.0000 Uani . . . . . .
B2 B 0.1835(4) 0.2911(2) 0.13834(13) 0.0170 1.0000 Uani . . . . . .
B3 B 0.9208(4) 0.6392(2) 0.23908(13) 0.0154 1.0000 Uani . . . . . .
Ru1 Ru 0.68454(2) 0.241064(15) 0.403392(8) 0.0147 1.0000 Uani . . . . . .
Ru2 Ru 0.30036(3) 0.262462(16) 0.067198(8) 0.0179 1.0000 Uani . . . . . .
Ru3 Ru 1.07020(2) 0.755691(14) 0.266242(8) 0.0150 1.0000 Uani . . . . . .
P1 P 0.83131(9) 0.14559(6) 0.44459(3) 0.0231 1.0000 Uani . . . . . .
P2 P 0.54529(9) 0.27582(6) 0.46692(3) 0.0200 1.0000 Uani . . . . . .
P3 P 0.45137(12) 0.24735(8) -0.00145(4) 0.0360 1.0000 Uani . . . . . .
P4 P 0.13680(10) 0.15178(6) 0.04801(3) 0.0253 1.0000 Uani . . . . . .
P5 P 1.24806(9) 0.85935(5) 0.30121(3) 0.0200 1.0000 Uani . . . . . .
P6 P 0.94357(9) 0.84657(5) 0.22271(3) 0.0226 1.0000 Uani . . . . . .
S1 S 0.80715(8) 0.20988(5) 0.32351(3) 0.0179 1.0000 Uani . . . . . .
S2 S 0.84679(8) 0.37219(5) 0.42760(3) 0.0203 1.0000 Uani . . . . . .
S3 S 0.43397(9) 0.16404(5) 0.11952(3) 0.0220 1.0000 Uani . . . . . .
S4 S 0.46005(8) 0.39136(5) 0.09796(3) 0.0195 1.0000 Uani . . . . . .
S5 S 1.19926(8) 0.72071(5) 0.18837(3) 0.0224 1.0000 Uani . . . . . .
S6 S 1.19138(8) 0.64669(5) 0.31432(3) 0.0173 1.0000 Uani . . . . . .
N1 N 0.5939(3) 0.31279(17) 0.30028(10) 0.0181 1.0000 Uani . . . . . .
N2 N 0.7025(3) 0.26672(18) 0.23295(10) 0.0207 1.0000 Uani . . . . . .
N3 N 0.6322(3) 0.43038(17) 0.37051(10) 0.0192 1.0000 Uani . . . . . .
N4 N 0.7875(3) 0.53683(19) 0.39842(11) 0.0244 1.0000 Uani . . . . . .
N5 N 0.2398(3) 0.38571(17) 0.16013(10) 0.0174 1.0000 Uani . . . . . .
N6 N 0.3882(3) 0.50037(18) 0.17827(10) 0.0205 1.0000 Uani . . . . . .
N7 N 0.2331(3) 0.22781(18) 0.17954(10) 0.0193 1.0000 Uani . . . . . .
N8 N 0.3638(3) 0.13642(19) 0.21787(11) 0.0235 1.0000 Uani . . . . . .
N9 N 0.9653(3) 0.60731(18) 0.18440(10) 0.0206 1.0000 Uani . . . . . .
N10 N 1.0898(3) 0.5941(2) 0.11631(11) 0.0268 1.0000 Uani . . . . . .
N11 N 0.9507(3) 0.56084(17) 0.27335(10) 0.0179 1.0000 Uani . . . . . .
N12 N 1.0710(3) 0.47886(17) 0.32222(10) 0.0194 1.0000 Uani . . . . . .
O1 O 0.4460(3) 0.11713(17) 0.35959(10) 0.0324 1.0000 Uani . . . . . .
O2 O 0.0929(3) 0.38521(18) 0.02811(10) 0.0339 1.0000 Uani . . . . . .
O3 O 0.8646(3) 0.77057(18) 0.34975(10) 0.0335 1.0000 Uani . . . . . .
O4 O 0.5934(3) 0.26987(18) 0.52522(9) 0.0295 1.0000 Uani . . . . . .
O5 O 0.3982(3) 0.21685(18) 0.46881(10) 0.0307 1.0000 Uani . . . . . .
O6 O 0.4858(3) 0.37093(18) 0.46493(10) 0.0320 1.0000 Uani . . . . . .
O7 O 0.0584(3) 0.11493(18) 0.09572(10) 0.0359 1.0000 Uani . . . . . .
O8 O 0.1720(3) 0.06489(19) 0.01566(11) 0.0393 1.0000 Uani . . . . . .
O9 O -0.0003(3) 0.17242(18) 0.01414(10) 0.0327 1.0000 Uani . . . . . .
O10 O 1.2783(3) 0.83887(17) 0.35933(10) 0.0325 1.0000 Uani . . . . . .
O11 O 1.4041(3) 0.87080(17) 0.27840(11) 0.0326 1.0000 Uani . . . . . .
O12 O 1.2301(3) 0.96340(15) 0.30403(9) 0.0250 1.0000 Uani . . . . . .
O21 O 0.8591(4) 0.1640(2) 0.50368(11) 0.0472 1.0000 Uani . . . . . .
O23 O 0.9870(3) 0.12921(18) 0.42345(11) 0.0337 1.0000 Uani . . . . . .
O24 O 0.7774(3) 0.04245(19) 0.44432(11) 0.0387 1.0000 Uani . . . . . .
O25 O 0.4256(5) 0.1685(2) -0.04137(13) 0.0624 1.0000 Uani . . . . . .
O26 O 0.6157(6) 0.2113(4) 0.01199(19) 0.0503 0.628(8) Uani . . P . 2 .
O27 O 0.6070(7) 0.2937(5) 0.0008(2) 0.0281 0.372(8) Uani . . P . 1 .
O28 O 0.5057(6) 0.3290(4) -0.0288(2) 0.0503 0.635(10) Uani . . P . 2 .
O29 O 0.3975(8) 0.3148(5) -0.0499(2) 0.0276 0.365(10) Uani . . P . 1 .
O30 O 0.7916(3) 0.8129(2) 0.19521(13) 0.0286 0.767(7) Uani . . P . 2 .
O31 O 0.8916(12) 0.8252(8) 0.1640(4) 0.0316 0.233(7) Uani . . P . 1 .
O32 O 1.0033(4) 0.8991(3) 0.17763(15) 0.0314 0.764(11) Uani . . P . 2 .
O33 O 1.0358(12) 0.9405(8) 0.2075(5) 0.0285 0.236(11) Uani . . P . 1 .
O34 O 0.8744(5) 0.9150(3) 0.26013(13) 0.0637 1.0000 Uani . . . . . .
C1 C 0.5405(3) 0.1627(2) 0.37742(12) 0.0220 1.0000 Uani . . . . . .
C2 C 0.1743(4) 0.3382(2) 0.04192(13) 0.0248 1.0000 Uani . . . . . .
C3 C 0.9459(4) 0.7659(2) 0.31803(13) 0.0227 1.0000 Uani . . . . . .
C11 C 0.6986(3) 0.2645(2) 0.28415(11) 0.0171 1.0000 Uani . . . . . .
C12 C 0.5301(4) 0.3456(2) 0.25778(13) 0.0237 1.0000 Uani . . . . . .
C13 C 0.5968(4) 0.3181(2) 0.21662(12) 0.0239 1.0000 Uani . . . . . .
C14 C 0.7984(4) 0.2218(3) 0.20052(13) 0.0304 1.0000 Uani . . . . . .
C15 C 0.7537(3) 0.4488(2) 0.39806(12) 0.0194 1.0000 Uani . . . . . .
C16 C 0.5895(4) 0.5086(2) 0.35302(13) 0.0244 1.0000 Uani . . . . . .
C17 C 0.6845(4) 0.5744(2) 0.37002(14) 0.0278 1.0000 Uani . . . . . .
C18 C 0.9130(4) 0.5829(2) 0.42466(14) 0.0301 1.0000 Uani . . . . . .
C21 C 0.3611(3) 0.4275(2) 0.14691(11) 0.0171 1.0000 Uani . . . . . .
C22 C 0.1897(4) 0.4338(2) 0.20121(12) 0.0223 1.0000 Uani . . . . . .
C23 C 0.2817(4) 0.5043(2) 0.21238(12) 0.0238 1.0000 Uani . . . . . .
C24 C 0.5091(4) 0.5645(2) 0.17701(15) 0.0312 1.0000 Uani . . . . . .
C25 C 0.3409(3) 0.1764(2) 0.17368(12) 0.0192 1.0000 Uani . . . . . .
C26 C 0.1871(4) 0.2210(2) 0.22856(13) 0.0247 1.0000 Uani . . . . . .
C27 C 0.2676(4) 0.1648(2) 0.25215(13) 0.0271 1.0000 Uani . . . . . .
C28 C 0.4710(4) 0.0745(2) 0.22701(14) 0.0290 1.0000 Uani . . . . . .
C31 C 1.0823(4) 0.6383(2) 0.16226(12) 0.0211 1.0000 Uani . . . . . .
C32 C 0.8988(4) 0.5409(2) 0.15188(14) 0.0267 1.0000 Uani . . . . . .
C33 C 0.9746(4) 0.5327(3) 0.11010(14) 0.0302 1.0000 Uani . . . . . .
C34 C 1.2007(4) 0.6080(3) 0.08030(14) 0.0343 1.0000 Uani . . . . . .
C35 C 1.0693(3) 0.5591(2) 0.30297(11) 0.0167 1.0000 Uani . . . . . .
C36 C 0.8765(3) 0.4793(2) 0.27407(13) 0.0220 1.0000 Uani . . . . . .
C37 C 0.9506(3) 0.4282(2) 0.30399(13) 0.0216 1.0000 Uani . . . . . .
C38 C 1.1816(4) 0.4494(2) 0.35555(15) 0.0288 1.0000 Uani . . . . . .
C80 C 0.7588(5) -0.0061(3) 0.39654(19) 0.0408 1.0000 Uani . . . . . .
C81 C 1.0833(4) 0.2051(3) 0.41575(17) 0.0368 1.0000 Uani . . . . . .
C82 C 0.9499(7) 0.1127(4) 0.53424(18) 0.0646 1.0000 Uani . . . . . .
C83 C 0.3981(5) 0.1278(3) 0.48346(16) 0.0420 1.0000 Uani . . . . . .
C84 C 0.7105(5) 0.3244(3) 0.54833(15) 0.0393 1.0000 Uani . . . . . .
C85 C 0.3819(5) 0.3991(3) 0.49928(18) 0.0471 1.0000 Uani . . . . . .
C86 C 0.4040(5) 0.3996(3) -0.03964(16) 0.0435 1.0000 Uani . . . . . .
C87 C 0.7048(5) 0.2628(4) 0.0436(2) 0.0525 1.0000 Uani . . . . . .
C88 C 0.5179(8) 0.1549(5) -0.08347(19) 0.0742 1.0000 Uani . . . . . .
C89 C 0.0139(5) 0.1911(3) -0.03780(15) 0.0399 1.0000 Uani . . . . . .
C90 C -0.0670(5) 0.0556(3) 0.09005(17) 0.0440 1.0000 Uani . . . . . .
C91 C 0.2860(5) 0.0118(3) 0.02798(19) 0.0482 1.0000 Uani . . . . . .
C92 C 0.7808(7) 0.9783(4) 0.2420(2) 0.0710 1.0000 Uani . . . . . .
C93 C 0.7816(5) 0.7663(3) 0.14794(17) 0.0430 1.0000 Uani . . . . . .
C94 C 1.1449(5) 0.9449(3) 0.18022(17) 0.0411 1.0000 Uani . . . . . .
C95 C 1.3872(5) 0.8889(3) 0.39066(18) 0.0487 1.0000 Uani . . . . . .
C96 C 1.1206(5) 0.9964(3) 0.33450(17) 0.0376 1.0000 Uani . . . . . .
C97 C 1.4858(4) 0.7948(3) 0.2730(2) 0.0465 1.0000 Uani . . . . . .
H11 H 0.441(5) 0.336(3) 0.3587(19) 0.0500 1.0000 Uiso . . . . . .
H21 H 0.065(5) 0.287(3) 0.1349(19) 0.0500 1.0000 Uiso . . . . . .
H31 H 0.795(5) 0.646(3) 0.2357(19) 0.0500 1.0000 Uiso . . . . . .
H121 H 0.4518 0.3814 0.2577 0.0288 1.0000 Uiso . . . . . .
H131 H 0.5755 0.3309 0.1825 0.0277 1.0000 Uiso . . . . . .
H141 H 0.7797 0.2341 0.1662 0.0364 1.0000 Uiso . . . . . .
H142 H 0.8942 0.2416 0.2101 0.0364 1.0000 Uiso . . . . . .
H143 H 0.7861 0.1601 0.2040 0.0364 1.0000 Uiso . . . . . .
H161 H 0.5062 0.5148 0.3322 0.0290 1.0000 Uiso . . . . . .
H171 H 0.6807 0.6354 0.3639 0.0329 1.0000 Uiso . . . . . .
H181 H 0.9138 0.6445 0.4195 0.0364 1.0000 Uiso . . . . . .
H182 H 0.9108 0.5747 0.4600 0.0364 1.0000 Uiso . . . . . .
H183 H 0.9971 0.5609 0.4118 0.0364 1.0000 Uiso . . . . . .
H221 H 0.1046 0.4192 0.2185 0.0268 1.0000 Uiso . . . . . .
H231 H 0.2744 0.5493 0.2390 0.0286 1.0000 Uiso . . . . . .
H241 H 0.5035 0.6097 0.2030 0.0376 1.0000 Uiso . . . . . .
H242 H 0.5954 0.5366 0.1819 0.0376 1.0000 Uiso . . . . . .
H243 H 0.5098 0.5906 0.1449 0.0376 1.0000 Uiso . . . . . .
H261 H 0.1109 0.2512 0.2432 0.0297 1.0000 Uiso . . . . . .
H271 H 0.2600 0.1477 0.2863 0.0322 1.0000 Uiso . . . . . .
H281 H 0.4657 0.0556 0.2607 0.0340 1.0000 Uiso . . . . . .
H282 H 0.5632 0.1016 0.2227 0.0340 1.0000 Uiso . . . . . .
H283 H 0.4556 0.0244 0.2037 0.0340 1.0000 Uiso . . . . . .
H321 H 0.8131 0.5069 0.1583 0.0321 1.0000 Uiso . . . . . .
H331 H 0.9535 0.4919 0.0814 0.0352 1.0000 Uiso . . . . . .
H341 H 1.1823 0.5690 0.0509 0.0412 1.0000 Uiso . . . . . .
H342 H 1.2905 0.5970 0.0954 0.0412 1.0000 Uiso . . . . . .
H343 H 1.2042 0.6670 0.0702 0.0412 1.0000 Uiso . . . . . .
H361 H 0.7881 0.4625 0.2563 0.0264 1.0000 Uiso . . . . . .
H371 H 0.9245 0.3686 0.3115 0.0257 1.0000 Uiso . . . . . .
H381 H 1.1574 0.3900 0.3637 0.0343 1.0000 Uiso . . . . . .
H382 H 1.1909 0.4857 0.3859 0.0343 1.0000 Uiso . . . . . .
H383 H 1.2695 0.4515 0.3391 0.0343 1.0000 Uiso . . . . . .
H801 H 0.7267 -0.0651 0.4009 0.0495 1.0000 Uiso . . . . . .
H802 H 0.8473 -0.0049 0.3799 0.0495 1.0000 Uiso . . . . . .
H803 H 0.6911 0.0203 0.3753 0.0495 1.0000 Uiso . . . . . .
H811 H 1.1696 0.1863 0.4034 0.0439 1.0000 Uiso . . . . . .
H812 H 1.1015 0.2385 0.4471 0.0439 1.0000 Uiso . . . . . .
H813 H 1.0408 0.2410 0.3920 0.0439 1.0000 Uiso . . . . . .
H821 H 0.9520 0.1332 0.5685 0.0759 1.0000 Uiso . . . . . .
H822 H 1.0436 0.1161 0.5220 0.0759 1.0000 Uiso . . . . . .
H823 H 0.9144 0.0517 0.5316 0.0759 1.0000 Uiso . . . . . .
H831 H 0.4394 0.1266 0.5170 0.0505 1.0000 Uiso . . . . . .
H832 H 0.3038 0.1017 0.4830 0.0505 1.0000 Uiso . . . . . .
H833 H 0.4527 0.0944 0.4608 0.0505 1.0000 Uiso . . . . . .
H841 H 0.7948 0.3148 0.5316 0.0480 1.0000 Uiso . . . . . .
H842 H 0.6910 0.3854 0.5468 0.0480 1.0000 Uiso . . . . . .
H843 H 0.7224 0.3123 0.5833 0.0480 1.0000 Uiso . . . . . .
H851 H 0.3582 0.4571 0.4931 0.0573 1.0000 Uiso . . . . . .
H852 H 0.4177 0.3980 0.5336 0.0573 1.0000 Uiso . . . . . .
H853 H 0.2975 0.3603 0.4953 0.0573 1.0000 Uiso . . . . . .
H861 H 0.4511 0.4464 -0.0567 0.0518 1.0000 Uiso . . . . . .
H862 H 0.3702 0.4243 -0.0084 0.0518 1.0000 Uiso . . . . . .
H863 H 0.3237 0.3762 -0.0601 0.0518 1.0000 Uiso . . . . . .
H871 H 0.7920 0.2363 0.0480 0.0632 1.0000 Uiso . . . . . .
H872 H 0.7229 0.3187 0.0294 0.0632 1.0000 Uiso . . . . . .
H873 H 0.6632 0.2717 0.0754 0.0632 1.0000 Uiso . . . . . .
H881 H 0.5228 0.2060 -0.1038 0.0866 1.0000 Uiso . . . . . .
H882 H 0.6140 0.1488 -0.0706 0.0866 1.0000 Uiso . . . . . .
H883 H 0.4878 0.1051 -0.1043 0.0866 1.0000 Uiso . . . . . .
H891 H -0.0758 0.2025 -0.0530 0.0487 1.0000 Uiso . . . . . .
H892 H 0.0779 0.2423 -0.0405 0.0487 1.0000 Uiso . . . . . .
H893 H 0.0508 0.1430 -0.0563 0.0487 1.0000 Uiso . . . . . .
H901 H -0.0982 0.0408 0.1226 0.0524 1.0000 Uiso . . . . . .
H902 H -0.1408 0.0825 0.0726 0.0524 1.0000 Uiso . . . . . .
H903 H -0.0468 0.0030 0.0714 0.0524 1.0000 Uiso . . . . . .
H911 H 0.2876 -0.0367 0.0040 0.0586 1.0000 Uiso . . . . . .
H912 H 0.3743 0.0462 0.0280 0.0586 1.0000 Uiso . . . . . .
H913 H 0.2746 -0.0098 0.0610 0.0586 1.0000 Uiso . . . . . .
H921 H 0.7504 1.0145 0.2687 0.0904 1.0000 Uiso . . . . . .
H922 H 0.8313 1.0159 0.2187 0.0904 1.0000 Uiso . . . . . .
H923 H 0.7009 0.9497 0.2232 0.0904 1.0000 Uiso . . . . . .
H931 H 0.6847 0.7521 0.1379 0.0526 1.0000 Uiso . . . . . .
H932 H 0.8242 0.8017 0.1235 0.0526 1.0000 Uiso . . . . . .
H933 H 0.8301 0.7138 0.1498 0.0526 1.0000 Uiso . . . . . .
H941 H 1.1606 0.9728 0.1495 0.0494 1.0000 Uiso . . . . . .
H942 H 1.1508 0.9882 0.2079 0.0494 1.0000 Uiso . . . . . .
H943 H 1.2141 0.9040 0.1855 0.0494 1.0000 Uiso . . . . . .
H951 H 1.3895 0.8685 0.4240 0.0572 1.0000 Uiso . . . . . .
H952 H 1.3674 0.9502 0.3929 0.0572 1.0000 Uiso . . . . . .
H953 H 1.4773 0.8842 0.3765 0.0572 1.0000 Uiso . . . . . .
H961 H 1.1209 1.0587 0.3336 0.0452 1.0000 Uiso . . . . . .
H962 H 1.1371 0.9825 0.3694 0.0452 1.0000 Uiso . . . . . .
H963 H 1.0300 0.9705 0.3232 0.0452 1.0000 Uiso . . . . . .
H971 H 1.5754 0.8106 0.2596 0.0562 1.0000 Uiso . . . . . .
H972 H 1.5024 0.7722 0.3059 0.0562 1.0000 Uiso . . . . . .
H973 H 1.4366 0.7501 0.2517 0.0562 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.851(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 . Ru1 . 2.252(3) yes
B1 . N1 . 1.571(4) yes
B1 . N3 . 1.576(4) yes
B1 . H11 . 1.17(5) no
B2 . Ru2 . 2.253(3) yes
B2 . N5 . 1.574(4) yes
B2 . N7 . 1.575(4) yes
B2 . H21 . 1.11(5) no
B3 . Ru3 . 2.260(3) yes
B3 . N9 . 1.581(4) yes
B3 . N11 . 1.574(4) yes
B3 . H31 . 1.20(5) no
Ru1 . P1 . 2.3604(8) yes
Ru1 . P2 . 2.2341(8) yes
Ru1 . S1 . 2.4842(8) yes
Ru1 . S2 . 2.4754(8) yes
Ru1 . C1 . 1.835(3) yes
Ru2 . P3 . 2.3600(10) yes
Ru2 . P4 . 2.2331(9) yes
Ru2 . S3 . 2.4744(8) yes
Ru2 . S4 . 2.4762(8) yes
Ru2 . C2 . 1.849(4) yes
Ru3 . P5 . 2.3535(8) yes
Ru3 . P6 . 2.2317(8) yes
Ru3 . S5 . 2.4821(8) yes
Ru3 . S6 . 2.4657(8) yes
Ru3 . C3 . 1.843(4) yes
P1 . O21 . 1.581(3) yes
P1 . O23 . 1.622(3) yes
P1 . O24 . 1.620(3) yes
P2 . O4 . 1.600(2) yes
P2 . O5 . 1.607(3) yes
P2 . O6 . 1.594(3) yes
P3 . O25 . 1.557(3) yes
P3 . O27 . 1.584(7) yes
P3 . O29 . 1.768(7) yes
P4 . O7 . 1.595(3) yes
P4 . O8 . 1.599(3) yes
P4 . O9 . 1.606(3) yes
P5 . O10 . 1.604(3) yes
P5 . O11 . 1.614(3) yes
P5 . O12 . 1.606(2) yes
P6 . O31 . 1.619(10) yes
P6 . O33 . 1.701(11) yes
P6 . O34 . 1.588(3) yes
S1 . C11 . 1.722(3) yes
S2 . C15 . 1.715(3) yes
S3 . C25 . 1.716(3) yes
S4 . C21 . 1.713(3) yes
S5 . C31 . 1.713(4) yes
S6 . C35 . 1.711(3) yes
N1 . C11 . 1.340(4) yes
N1 . C12 . 1.389(4) yes
N2 . C11 . 1.358(4) yes
N2 . C13 . 1.383(4) yes
N2 . C14 . 1.450(5) yes
N3 . C15 . 1.341(4) yes
N3 . C16 . 1.384(4) yes
N4 . C15 . 1.358(4) yes
N4 . C17 . 1.382(5) yes
N4 . C18 . 1.466(4) yes
N5 . C21 . 1.340(4) yes
N5 . C22 . 1.393(4) yes
N6 . C21 . 1.353(4) yes
N6 . C23 . 1.378(4) yes
N6 . C24 . 1.455(4) yes
N7 . C25 . 1.335(4) yes
N7 . C26 . 1.389(4) yes
N8 . C25 . 1.365(4) yes
N8 . C27 . 1.380(5) yes
N8 . C28 . 1.455(4) yes
N9 . C31 . 1.339(4) yes
N9 . C32 . 1.392(4) yes
N10 . C31 . 1.363(4) yes
N10 . C33 . 1.385(5) yes
N10 . C34 . 1.454(5) yes
N11 . C35 . 1.345(4) yes
N11 . C36 . 1.387(4) yes
N12 . C35 . 1.352(4) yes
N12 . C37 . 1.386(4) yes
N12 . C38 . 1.453(4) yes
O1 . C1 . 1.162(4) yes
O2 . C2 . 1.149(4) yes
O3 . C3 . 1.160(4) yes
O4 . C84 . 1.434(5) yes
O5 . C83 . 1.433(5) yes
O6 . C85 . 1.433(5) yes
O7 . C90 . 1.439(5) yes
O8 . C91 . 1.429(5) yes
O9 . C89 . 1.427(5) yes
O10 . C95 . 1.445(4) yes
O11 . C97 . 1.440(5) yes
O12 . C96 . 1.435(5) yes
O21 . C82 . 1.453(5) yes
O23 . C81 . 1.451(5) yes
O24 . C80 . 1.428(5) yes
O25 . C88 . 1.453(6) yes
O26 . C87 . 1.346(8) yes
O27 . C87 . 1.549(8) yes
O28 . C86 . 1.523(7) yes
O29 . C86 . 1.303(8) yes
O30 . C93 . 1.400(5) yes
O31 . C93 . 1.366(12) yes
O32 . C94 . 1.463(5) yes
O33 . C94 . 1.279(12) yes
O34 . C92 . 1.443(5) yes
C12 . C13 . 1.339(5) yes
C12 . H121 . 0.949 no
C13 . H131 . 0.951 no
C14 . H141 . 0.950 no
C14 . H142 . 0.954 no
C14 . H143 . 0.950 no
C16 . C17 . 1.346(5) yes
C16 . H161 . 0.957 no
C17 . H171 . 0.957 no
C18 . H181 . 0.957 no
C18 . H182 . 0.951 no
C18 . H183 . 0.951 no
C22 . C23 . 1.348(5) yes
C22 . H221 . 0.958 no
C23 . H231 . 0.962 no
C24 . H241 . 0.952 no
C24 . H242 . 0.953 no
C24 . H243 . 0.956 no
C26 . C27 . 1.348(5) yes
C26 . H261 . 0.962 no
C27 . H271 . 0.956 no
C28 . H281 . 0.952 no
C28 . H282 . 0.953 no
C28 . H283 . 0.954 no
C32 . C33 . 1.343(5) yes
C32 . H321 . 0.957 no
C33 . H331 . 0.960 no
C34 . H341 . 0.956 no
C34 . H342 . 0.953 no
C34 . H343 . 0.953 no
C36 . C37 . 1.351(5) yes
C36 . H361 . 0.956 no
C37 . H371 . 0.959 no
C38 . H381 . 0.958 no
C38 . H382 . 0.948 no
C38 . H383 . 0.951 no
C80 . H801 . 0.943 no
C80 . H802 . 0.958 no
C80 . H803 . 0.959 no
C81 . H811 . 0.946 no
C81 . H812 . 0.953 no
C81 . H813 . 0.952 no
C82 . H821 . 0.942 no
C82 . H822 . 0.953 no
C82 . H823 . 0.965 no
C83 . H831 . 0.958 no
C83 . H832 . 0.949 no
C83 . H833 . 0.953 no
C84 . H841 . 0.941 no
C84 . H842 . 0.964 no
C84 . H843 . 0.956 no
C85 . H851 . 0.949 no
C85 . H852 . 0.958 no
C85 . H853 . 0.958 no
C86 . H861 . 0.958 no
C86 . H862 . 0.962 no
C86 . H863 . 0.953 no
C87 . H871 . 0.948 no
C87 . H872 . 0.959 no
C87 . H873 . 0.947 no
C88 . H881 . 0.970 no
C88 . H882 . 0.970 no
C88 . H883 . 0.935 no
C89 . H891 . 0.954 no
C89 . H892 . 0.962 no
C89 . H893 . 0.952 no
C90 . H901 . 0.955 no
C90 . H902 . 0.951 no
C90 . H903 . 0.953 no
C91 . H911 . 0.949 no
C91 . H912 . 0.954 no
C91 . H913 . 0.957 no
C92 . H921 . 0.938 no
C92 . H922 . 0.979 no
C92 . H923 . 0.954 no
C93 . H931 . 0.951 no
C93 . H932 . 0.949 no
C93 . H933 . 0.951 no
C94 . H941 . 0.949 no
C94 . H942 . 0.956 no
C94 . H943 . 0.947 no
C95 . H951 . 0.951 no
C95 . H952 . 0.964 no
C95 . H953 . 0.948 no
C96 . H961 . 0.952 no
C96 . H962 . 0.968 no
C96 . H963 . 0.948 no
C97 . H971 . 0.951 no
C97 . H972 . 0.966 no
C97 . H973 . 0.944 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Ru1 . B1 . N1 . 107.3(2) yes
Ru1 . B1 . N3 . 108.30(19) yes
N1 . B1 . N3 . 105.7(2) yes
Ru1 . B1 . H11 . 122(3) no
N1 . B1 . H11 . 105(2) no
N3 . B1 . H11 . 108(3) no
Ru2 . B2 . N5 . 107.1(2) yes
Ru2 . B2 . N7 . 108.2(2) yes
N5 . B2 . N7 . 104.4(2) yes
Ru2 . B2 . H21 . 117(3) no
N5 . B2 . H21 . 110(3) no
N7 . B2 . H21 . 109(3) no
Ru3 . B3 . N9 . 107.8(2) yes
Ru3 . B3 . N11 . 107.83(19) yes
N9 . B3 . N11 . 104.8(2) yes
Ru3 . B3 . H31 . 121(2) no
N9 . B3 . H31 . 106(2) no
N11 . B3 . H31 . 109(2) no
B1 . Ru1 . P1 . 173.33(9) yes
B1 . Ru1 . P2 . 86.67(9) yes
P1 . Ru1 . P2 . 99.56(3) yes
B1 . Ru1 . S1 . 84.68(9) yes
P1 . Ru1 . S1 . 89.24(3) yes
P2 . Ru1 . S1 . 170.55(3) yes
B1 . Ru1 . S2 . 84.71(9) yes
P1 . Ru1 . S2 . 92.87(3) yes
P2 . Ru1 . S2 . 90.22(3) yes
S1 . Ru1 . S2 . 92.77(3) yes
B1 . Ru1 . C1 . 81.66(13) yes
P1 . Ru1 . C1 . 100.76(10) yes
P2 . Ru1 . C1 . 88.26(10) yes
S1 . Ru1 . C1 . 86.71(10) yes
S2 . Ru1 . C1 . 166.35(10) yes
B2 . Ru2 . P3 . 171.13(10) yes
B2 . Ru2 . P4 . 87.67(9) yes
P3 . Ru2 . P4 . 100.98(4) yes
B2 . Ru2 . S3 . 84.92(9) yes
P3 . Ru2 . S3 . 93.15(3) yes
P4 . Ru2 . S3 . 89.37(3) yes
B2 . Ru2 . S4 . 84.51(9) yes
P3 . Ru2 . S4 . 86.88(3) yes
P4 . Ru2 . S4 . 172.06(3) yes
S3 . Ru2 . S4 . 91.28(3) yes
B2 . Ru2 . C2 . 81.20(14) yes
P3 . Ru2 . C2 . 100.83(11) yes
P4 . Ru2 . C2 . 88.33(11) yes
S3 . Ru2 . C2 . 166.02(11) yes
S4 . Ru2 . C2 . 89.14(11) yes
B3 . Ru3 . P5 . 170.31(9) yes
B3 . Ru3 . P6 . 91.25(9) yes
P5 . Ru3 . P6 . 98.42(3) yes
B3 . Ru3 . S5 . 84.81(9) yes
P5 . Ru3 . S5 . 94.70(3) yes
P6 . Ru3 . S5 . 88.99(3) yes
B3 . Ru3 . S6 . 84.22(9) yes
P5 . Ru3 . S6 . 86.13(3) yes
P6 . Ru3 . S6 . 175.05(3) yes
S5 . Ru3 . S6 . 92.59(3) yes
B3 . Ru3 . C3 . 83.82(13) yes
P5 . Ru3 . C3 . 96.91(10) yes
P6 . Ru3 . C3 . 88.84(10) yes
S5 . Ru3 . C3 . 168.37(10) yes
S6 . Ru3 . C3 . 88.68(10) yes
Ru1 . P1 . O21 . 116.67(12) yes
Ru1 . P1 . O23 . 119.81(11) yes
O21 . P1 . O23 . 104.21(16) yes
Ru1 . P1 . O24 . 117.93(11) yes
O21 . P1 . O24 . 98.62(18) yes
O23 . P1 . O24 . 95.70(15) yes
Ru1 . P2 . O4 . 122.63(11) yes
Ru1 . P2 . O5 . 115.99(10) yes
O4 . P2 . O5 . 96.69(14) yes
Ru1 . P2 . O6 . 114.37(10) yes
O4 . P2 . O6 . 103.80(15) yes
O5 . P2 . O6 . 99.73(15) yes
Ru2 . P3 . O25 . 120.52(16) yes
Ru2 . P3 . O27 . 121.3(2) yes
O25 . P3 . O27 . 114.8(3) yes
Ru2 . P3 . O29 . 109.2(2) yes
O25 . P3 . O29 . 86.8(3) yes
O27 . P3 . O29 . 91.2(3) yes
Ru2 . P4 . O7 . 114.31(11) yes
Ru2 . P4 . O8 . 122.12(13) yes
O7 . P4 . O8 . 103.77(17) yes
Ru2 . P4 . O9 . 117.51(11) yes
O7 . P4 . O9 . 98.91(16) yes
O8 . P4 . O9 . 96.43(15) yes
Ru3 . P5 . O10 . 108.35(9) yes
Ru3 . P5 . O11 . 122.56(11) yes
O10 . P5 . O11 . 104.18(15) yes
Ru3 . P5 . O12 . 122.73(10) yes
O10 . P5 . O12 . 103.22(14) yes
O11 . P5 . O12 . 92.91(13) yes
Ru3 . P6 . O31 . 122.7(4) yes
Ru3 . P6 . O33 . 114.7(4) yes
O31 . P6 . O33 . 91.0(6) yes
Ru3 . P6 . O34 . 110.56(13) yes
O31 . P6 . O34 . 124.2(5) yes
O33 . P6 . O34 . 80.7(4) yes
Ru1 . S1 . C11 . 97.39(11) yes
Ru1 . S2 . C15 . 98.12(11) yes
Ru2 . S3 . C25 . 97.64(11) yes
Ru2 . S4 . C21 . 97.98(11) yes
Ru3 . S5 . C31 . 98.05(11) yes
Ru3 . S6 . C35 . 98.57(11) yes
B1 . N1 . C11 . 124.3(3) yes
B1 . N1 . C12 . 128.2(3) yes
C11 . N1 . C12 . 107.2(3) yes
C11 . N2 . C13 . 108.1(3) yes
C11 . N2 . C14 . 126.4(3) yes
C13 . N2 . C14 . 125.5(3) yes
B1 . N3 . C15 . 123.7(3) yes
B1 . N3 . C16 . 128.5(3) yes
C15 . N3 . C16 . 107.6(3) yes
C15 . N4 . C17 . 108.4(3) yes
C15 . N4 . C18 . 125.0(3) yes
C17 . N4 . C18 . 126.6(3) yes
B2 . N5 . C21 . 124.1(3) yes
B2 . N5 . C22 . 127.4(3) yes
C21 . N5 . C22 . 107.6(3) yes
C21 . N6 . C23 . 108.7(3) yes
C21 . N6 . C24 . 126.5(3) yes
C23 . N6 . C24 . 124.8(3) yes
B2 . N7 . C25 . 123.4(3) yes
B2 . N7 . C26 . 128.2(3) yes
C25 . N7 . C26 . 108.0(3) yes
C25 . N8 . C27 . 108.2(3) yes
C25 . N8 . C28 . 125.7(3) yes
C27 . N8 . C28 . 126.1(3) yes
B3 . N9 . C31 . 124.3(3) yes
B3 . N9 . C32 . 128.1(3) yes
C31 . N9 . C32 . 107.5(3) yes
C31 . N10 . C33 . 108.3(3) yes
C31 . N10 . C34 . 125.9(3) yes
C33 . N10 . C34 . 125.8(3) yes
B3 . N11 . C35 . 123.2(3) yes
B3 . N11 . C36 . 128.5(3) yes
C35 . N11 . C36 . 107.8(3) yes
C35 . N12 . C37 . 108.6(3) yes
C35 . N12 . C38 . 126.0(3) yes
C37 . N12 . C38 . 125.3(3) yes
P2 . O4 . C84 . 121.8(2) yes
P2 . O5 . C83 . 120.2(3) yes
P2 . O6 . C85 . 121.3(3) yes
P4 . O7 . C90 . 121.9(3) yes
P4 . O8 . C91 . 124.2(3) yes
P4 . O9 . C89 . 120.0(3) yes
P5 . O10 . C95 . 121.7(3) yes
P5 . O11 . C97 . 118.7(2) yes
P5 . O12 . C96 . 118.2(2) yes
P1 . O21 . C82 . 123.4(3) yes
P1 . O23 . C81 . 118.5(2) yes
P1 . O24 . C80 . 118.0(3) yes
P3 . O25 . C88 . 122.6(4) yes
P3 . O26 . C87 . 117.7(4) yes
P3 . O27 . C87 . 113.8(5) yes
P3 . O28 . C86 . 119.1(4) yes
P3 . O29 . C86 . 117.9(5) yes
P6 . O30 . C93 . 122.0(3) yes
P6 . O31 . C93 . 124.7(8) yes
P6 . O32 . C94 . 122.4(3) yes
P6 . O33 . C94 . 125.9(9) yes
P6 . O34 . C92 . 122.0(3) yes
O1 . C1 . Ru1 . 176.0(3) yes
O2 . C2 . Ru2 . 177.1(3) yes
O3 . C3 . Ru3 . 177.9(3) yes
S1 . C11 . N2 . 127.2(3) yes
S1 . C11 . N1 . 124.1(2) yes
N2 . C11 . N1 . 108.7(3) yes
N1 . C12 . C13 . 108.8(3) yes
N1 . C12 . H121 . 125.8 no
C13 . C12 . H121 . 125.3 no
N2 . C13 . C12 . 107.1(3) yes
N2 . C13 . H131 . 126.1 no
C12 . C13 . H131 . 126.8 no
N2 . C14 . H141 . 109.9 no
N2 . C14 . H142 . 109.5 no
H141 . C14 . H142 . 109.1 no
N2 . C14 . H143 . 109.7 no
H141 . C14 . H143 . 109.5 no
H142 . C14 . H143 . 109.1 no
S2 . C15 . N4 . 127.1(3) yes
S2 . C15 . N3 . 124.5(2) yes
N4 . C15 . N3 . 108.5(3) yes
N3 . C16 . C17 . 108.8(3) yes
N3 . C16 . H161 . 125.5 no
C17 . C16 . H161 . 125.7 no
N4 . C17 . C16 . 106.8(3) yes
N4 . C17 . H171 . 126.7 no
C16 . C17 . H171 . 126.5 no
N4 . C18 . H181 . 109.8 no
N4 . C18 . H182 . 110.0 no
H181 . C18 . H182 . 108.8 no
N4 . C18 . H183 . 110.1 no
H181 . C18 . H183 . 108.8 no
H182 . C18 . H183 . 109.3 no
S4 . C21 . N6 . 127.8(2) yes
S4 . C21 . N5 . 123.7(2) yes
N6 . C21 . N5 . 108.5(3) yes
N5 . C22 . C23 . 108.2(3) yes
N5 . C22 . H221 . 125.8 no
C23 . C22 . H221 . 126.1 no
N6 . C23 . C22 . 107.0(3) yes
N6 . C23 . H231 . 126.2 no
C22 . C23 . H231 . 126.7 no
N6 . C24 . H241 . 110.1 no
N6 . C24 . H242 . 110.1 no
H241 . C24 . H242 . 109.1 no
N6 . C24 . H243 . 110.0 no
H241 . C24 . H243 . 108.8 no
H242 . C24 . H243 . 108.7 no
S3 . C25 . N8 . 126.4(3) yes
S3 . C25 . N7 . 125.2(2) yes
N8 . C25 . N7 . 108.4(3) yes
N7 . C26 . C27 . 108.2(3) yes
N7 . C26 . H261 . 125.9 no
C27 . C26 . H261 . 125.9 no
N8 . C27 . C26 . 107.1(3) yes
N8 . C27 . H271 . 126.2 no
C26 . C27 . H271 . 126.6 no
N8 . C28 . H281 . 109.9 no
N8 . C28 . H282 . 110.0 no
H281 . C28 . H282 . 109.1 no
N8 . C28 . H283 . 109.9 no
H281 . C28 . H283 . 109.0 no
H282 . C28 . H283 . 108.9 no
S5 . C31 . N10 . 127.0(3) yes
S5 . C31 . N9 . 124.4(2) yes
N10 . C31 . N9 . 108.5(3) yes
N9 . C32 . C33 . 108.7(3) yes
N9 . C32 . H321 . 125.5 no
C33 . C32 . H321 . 125.7 no
N10 . C33 . C32 . 107.0(3) yes
N10 . C33 . H331 . 126.3 no
C32 . C33 . H331 . 126.7 no
N10 . C34 . H341 . 110.2 no
N10 . C34 . H342 . 110.0 no
H341 . C34 . H342 . 108.7 no
N10 . C34 . H343 . 110.1 no
H341 . C34 . H343 . 108.7 no
H342 . C34 . H343 . 109.0 no
S6 . C35 . N12 . 127.5(2) yes
S6 . C35 . N11 . 124.0(2) yes
N12 . C35 . N11 . 108.5(3) yes
N11 . C36 . C37 . 108.4(3) yes
N11 . C36 . H361 . 125.4 no
C37 . C36 . H361 . 126.2 no
N12 . C37 . C36 . 106.8(3) yes
N12 . C37 . H371 . 126.6 no
C36 . C37 . H371 . 126.7 no
N12 . C38 . H381 . 109.5 no
N12 . C38 . H382 . 110.1 no
H381 . C38 . H382 . 109.0 no
N12 . C38 . H383 . 109.9 no
H381 . C38 . H383 . 108.8 no
H382 . C38 . H383 . 109.6 no
O24 . C80 . H801 . 110.7 no
O24 . C80 . H802 . 109.5 no
H801 . C80 . H802 . 109.4 no
O24 . C80 . H803 . 109.9 no
H801 . C80 . H803 . 109.2 no
H802 . C80 . H803 . 108.0 no
O23 . C81 . H811 . 109.8 no
O23 . C81 . H812 . 109.4 no
H811 . C81 . H812 . 109.6 no
O23 . C81 . H813 . 109.4 no
H811 . C81 . H813 . 109.7 no
H812 . C81 . H813 . 109.1 no
O21 . C82 . H821 . 110.7 no
O21 . C82 . H822 . 109.7 no
H821 . C82 . H822 . 109.9 no
O21 . C82 . H823 . 109.7 no
H821 . C82 . H823 . 108.9 no
H822 . C82 . H823 . 107.9 no
O5 . C83 . H831 . 109.8 no
O5 . C83 . H832 . 110.3 no
H831 . C83 . H832 . 108.8 no
O5 . C83 . H833 . 110.0 no
H831 . C83 . H833 . 108.5 no
H832 . C83 . H833 . 109.3 no
O4 . C84 . H841 . 110.8 no
O4 . C84 . H842 . 109.5 no
H841 . C84 . H842 . 109.0 no
O4 . C84 . H843 . 109.9 no
H841 . C84 . H843 . 109.7 no
H842 . C84 . H843 . 107.8 no
O6 . C85 . H851 . 110.6 no
O6 . C85 . H852 . 110.2 no
H851 . C85 . H852 . 108.9 no
O6 . C85 . H853 . 110.1 no
H851 . C85 . H853 . 108.9 no
H852 . C85 . H853 . 108.1 no
O29 . C86 . H861 . 130.2 no
O29 . C86 . H862 . 121.4 no
H861 . C86 . H862 . 107.8 no
O29 . C86 . H863 . 64.6 no
H861 . C86 . H863 . 108.6 no
H862 . C86 . H863 . 108.0 no
O27 . C87 . H871 . 140.0 no
O27 . C87 . H872 . 58.4 no
H871 . C87 . H872 . 108.9 no
O27 . C87 . H873 . 110.1 no
H871 . C87 . H873 . 109.9 no
H872 . C87 . H873 . 109.0 no
O25 . C88 . H881 . 110.5 no
O25 . C88 . H882 . 109.6 no
H881 . C88 . H882 . 106.2 no
O25 . C88 . H883 . 112.4 no
H881 . C88 . H883 . 109.0 no
H882 . C88 . H883 . 109.0 no
O9 . C89 . H891 . 110.6 no
O9 . C89 . H892 . 110.2 no
H891 . C89 . H892 . 108.1 no
O9 . C89 . H893 . 110.7 no
H891 . C89 . H893 . 108.9 no
H892 . C89 . H893 . 108.3 no
O7 . C90 . H901 . 109.8 no
O7 . C90 . H902 . 110.1 no
H901 . C90 . H902 . 109.0 no
O7 . C90 . H903 . 110.0 no
H901 . C90 . H903 . 108.8 no
H902 . C90 . H903 . 109.1 no
O8 . C91 . H911 . 110.4 no
O8 . C91 . H912 . 109.8 no
H911 . C91 . H912 . 109.2 no
O8 . C91 . H913 . 109.9 no
H911 . C91 . H913 . 109.0 no
H912 . C91 . H913 . 108.6 no
O34 . C92 . H921 . 111.5 no
O34 . C92 . H922 . 109.4 no
H921 . C92 . H922 . 108.0 no
O34 . C92 . H923 . 110.9 no
H921 . C92 . H923 . 110.1 no
H922 . C92 . H923 . 106.7 no
O31 . C93 . H931 . 151.7 no
O31 . C93 . H932 . 62.3 no
H931 . C93 . H932 . 108.9 no
O31 . C93 . H933 . 98.3 no
H931 . C93 . H933 . 109.9 no
H932 . C93 . H933 . 109.2 no
O33 . C94 . H941 . 130.7 no
O33 . C94 . H942 . 67.1 no
H941 . C94 . H942 . 109.6 no
O33 . C94 . H943 . 117.4 no
H941 . C94 . H943 . 110.1 no
H942 . C94 . H943 . 109.2 no
O10 . C95 . H951 . 110.5 no
O10 . C95 . H952 . 109.8 no
H951 . C95 . H952 . 108.1 no
O10 . C95 . H953 . 110.5 no
H951 . C95 . H953 . 109.5 no
H952 . C95 . H953 . 108.4 no
O12 . C96 . H961 . 110.6 no
O12 . C96 . H962 . 109.8 no
H961 . C96 . H962 . 107.9 no
O12 . C96 . H963 . 110.9 no
H961 . C96 . H963 . 109.5 no
H962 . C96 . H963 . 108.1 no
O11 . C97 . H971 . 110.2 no
O11 . C97 . H972 . 109.1 no
H971 . C97 . H972 . 108.1 no
O11 . C97 . H973 . 110.8 no
H971 . C97 . H973 . 110.0 no
H972 . C97 . H973 . 108.6 no


####################################################################### 
# 
# 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_KMAb110b
_database_code_depnum_ccdc_archive 'CCDC 1881156'
_audit_update_record             
;
2018-11-26 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;
_audit_creation_date             2016-10-19
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'xcalibur in C:\Users\Kathy\Docu At 23:54 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                   13.17480(10)
_cell_length_b                   18.16950(10)
_cell_length_c                   17.57320(10)
_cell_angle_alpha                90
_cell_angle_beta                 110.7668(8)
_cell_angle_gamma                90
_cell_volume                     3933.36(2)

_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'
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'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ru 0.0552 3.2960 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928
5.3787 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C47 H40 N2 O1 P2 Ru1 S1 
# Dc =      1.43 Fooo =   1736.00 Mu =     47.93 M =    843.93
# Found Formula = C47 H40 N2 O1 P2 Ru1 S1 
# Dc =      1.43 FOOO =   1736.00 Mu =     47.93 M =    843.93

_chemical_formula_sum            'C47 H40 N2 O1 P2 Ru1 S1'
_chemical_formula_moiety         'C47 H40 N2 O1 P2 Ru1 S1'
_chemical_compound_source        ?
_chemical_formula_weight         843.93


_cell_measurement_reflns_used    29666
_cell_measurement_theta_min      4
_cell_measurement_theta_max      74
_cell_measurement_temperature    150

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_size_min          0.039
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_max          0.223

_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1736
_exptl_absorpt_coefficient_mu    4.793

# Sheldrick geometric approximatio 0.80 0.83 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_T_max  0.83
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_structure_solution    '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            59988
_reflns_number_total             7972
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_av_sigmaI/netI    0.0374
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 7972 
# Theoretical number of reflections is about 15951 


_diffrn_reflns_theta_min         3.627
_diffrn_reflns_theta_max         73.918
_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        73.918
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_reflns_limit_h_min              -16
_reflns_limit_h_max              15
_reflns_limit_k_min              0
_reflns_limit_k_max              22
_reflns_limit_l_min              0
_reflns_limit_l_max              21

_oxford_diffrn_Wilson_B_factor   1.26
_oxford_diffrn_Wilson_scale      0.18

_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         0.45


# 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         7971
_refine_ls_number_restraints     0
_refine_ls_number_parameters     487
_oxford_refine_ls_R_factor_ref   0.0265
_refine_ls_wR_factor_ref         0.0619
_refine_ls_goodness_of_fit_ref   0.9963
_refine_ls_shift/su_max          0.0049154
_refine_ls_shift/su_mean         0.0000711


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        7971
_refine_ls_R_factor_all          0.0265
_refine_ls_wR_factor_all         0.0619

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7260
_refine_ls_R_factor_gt           0.0236
_refine_ls_wR_factor_gt          0.0603

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


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² + 2.10P] 
 ,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 0.788033(8) 0.749156(6) 0.680477(7) 0.0148 1.0000 Uani . . . . . .
S1 S 0.82152(3) 0.61548(2) 0.73010(2) 0.0221 1.0000 Uani . . . . . .
N1 N 0.69252(10) 0.66927(7) 0.59125(8) 0.0194 1.0000 Uani . . . . . .
N2 N 0.67721(11) 0.54821(8) 0.59003(9) 0.0253 1.0000 Uani . . . . . .
P1 P 0.64777(3) 0.752980(19) 0.73676(2) 0.0152 1.0000 Uani . . . . . .
P2 P 0.93326(3) 0.73268(2) 0.63305(2) 0.0179 1.0000 Uani . . . . . .
O1 O 0.92935(10) 0.84161(7) 0.81780(8) 0.0315 1.0000 Uani . . . . . .
C1 C 0.87407(12) 0.80586(9) 0.76439(10) 0.0207 1.0000 Uani . . . . . .
C2 C 0.72553(12) 0.60776(9) 0.63417(10) 0.0210 1.0000 Uani . . . . . .
C3 C 0.62090(13) 0.64791(10) 0.51572(10) 0.0243 1.0000 Uani . . . . . .
C4 C 0.61106(14) 0.57355(10) 0.51470(11) 0.0274 1.0000 Uani . . . . . .
C5 C 0.69697(18) 0.47250(10) 0.61826(14) 0.0400 1.0000 Uani . . . . . .
C11 C 0.72813(12) 0.84090(8) 0.60622(9) 0.0189 1.0000 Uani . . . . . .
C12 C 0.62501(13) 0.83666(9) 0.54421(10) 0.0225 1.0000 Uani . . . . . .
C13 C 0.57789(14) 0.89699(10) 0.49571(10) 0.0274 1.0000 Uani . . . . . .
C14 C 0.63168(15) 0.96398(10) 0.50710(11) 0.0310 1.0000 Uani . . . . . .
C15 C 0.73323(15) 0.96933(10) 0.56708(13) 0.0325 1.0000 Uani . . . . . .
C16 C 0.77993(13) 0.90883(9) 0.61550(11) 0.0268 1.0000 Uani . . . . . .
C21 C 0.69639(13) 0.75976(9) 0.84859(10) 0.0197 1.0000 Uani . . . . . .
C22 C 0.78364(13) 0.71675(10) 0.89582(10) 0.0275 1.0000 Uani . . . . . .
C23 C 0.81365(14) 0.71531(11) 0.98009(11) 0.0312 1.0000 Uani . . . . . .
C24 C 0.75955(16) 0.75856(11) 1.01804(11) 0.0315 1.0000 Uani . . . . . .
C25 C 0.67567(16) 0.80379(11) 0.97172(11) 0.0323 1.0000 Uani . . . . . .
C26 C 0.64352(14) 0.80398(10) 0.88741(10) 0.0256 1.0000 Uani . . . . . .
C27 C 0.56656(12) 0.66850(8) 0.71742(10) 0.0188 1.0000 Uani . . . . . .
C28 C 0.58164(13) 0.61415(10) 0.77599(11) 0.0274 1.0000 Uani . . . . . .
C29 C 0.52351(15) 0.54871(10) 0.75681(13) 0.0342 1.0000 Uani . . . . . .
C30 C 0.44943(14) 0.53700(10) 0.67937(13) 0.0322 1.0000 Uani . . . . . .
C31 C 0.43228(14) 0.59132(10) 0.62085(11) 0.0279 1.0000 Uani . . . . . .
C32 C 0.49096(12) 0.65668(9) 0.63956(10) 0.0215 1.0000 Uani . . . . . .
C33 C 0.54329(12) 0.82463(8) 0.71020(9) 0.0174 1.0000 Uani . . . . . .
C34 C 0.43925(12) 0.81006(9) 0.71052(10) 0.0221 1.0000 Uani . . . . . .
C35 C 0.36534(13) 0.86676(10) 0.70152(12) 0.0293 1.0000 Uani . . . . . .
C36 C 0.39489(14) 0.93876(10) 0.69313(12) 0.0311 1.0000 Uani . . . . . .
C37 C 0.49821(14) 0.95395(9) 0.69358(11) 0.0273 1.0000 Uani . . . . . .
C38 C 0.57204(12) 0.89729(9) 0.70159(9) 0.0209 1.0000 Uani . . . . . .
C41 C 0.99547(12) 0.81318(9) 0.60240(10) 0.0235 1.0000 Uani . . . . . .
C42 C 1.04528(13) 0.86505(10) 0.66305(11) 0.0277 1.0000 Uani . . . . . .
C43 C 1.09751(14) 0.92622(10) 0.64679(13) 0.0331 1.0000 Uani . . . . . .
C44 C 1.10049(16) 0.93698(11) 0.56951(14) 0.0389 1.0000 Uani . . . . . .
C45 C 1.05344(18) 0.88575(13) 0.50993(14) 0.0428 1.0000 Uani . . . . . .
C46 C 1.00109(16) 0.82384(11) 0.52577(12) 0.0331 1.0000 Uani . . . . . .
C47 C 1.05927(12) 0.69235(9) 0.70474(10) 0.0207 1.0000 Uani . . . . . .
C48 C 1.14448(14) 0.67801(10) 0.67710(11) 0.0275 1.0000 Uani . . . . . .
C49 C 1.24271(14) 0.64993(10) 0.72910(12) 0.0310 1.0000 Uani . . . . . .
C50 C 1.25733(14) 0.63620(10) 0.80990(12) 0.0299 1.0000 Uani . . . . . .
C51 C 1.17416(14) 0.65099(10) 0.83857(11) 0.0278 1.0000 Uani . . . . . .
C52 C 1.07537(13) 0.67888(9) 0.78610(10) 0.0233 1.0000 Uani . . . . . .
C53 C 0.89454(13) 0.67165(10) 0.54480(11) 0.0260 1.0000 Uani . . . . . .
C54 C 0.92168(16) 0.59745(11) 0.55141(14) 0.0376 1.0000 Uani . . . . . .
C55 C 0.88274(19) 0.55262(14) 0.48239(18) 0.0562 1.0000 Uani . . . . . .
C56 C 0.82018(19) 0.58199(18) 0.40772(16) 0.0608 1.0000 Uani . . . . . .
C57 C 0.79088(18) 0.65469(17) 0.40112(13) 0.0517 1.0000 Uani . . . . . .
C58 C 0.82554(15) 0.69902(13) 0.46975(12) 0.0364 1.0000 Uani . . . . . .
H31 H 0.5843 0.6803 0.4715 0.0284 1.0000 Uiso R . . . . .
H41 H 0.5658 0.5443 0.4699 0.0322 1.0000 Uiso R . . . . .
H51 H 0.6785 0.4662 0.6659 0.0488 1.0000 Uiso R . . . . .
H52 H 0.7715 0.4605 0.6313 0.0488 1.0000 Uiso R . . . . .
H53 H 0.6537 0.4399 0.5771 0.0488 1.0000 Uiso R . . . . .
H121 H 0.5862 0.7908 0.5351 0.0273 1.0000 Uiso R . . . . .
H131 H 0.5078 0.8923 0.4537 0.0330 1.0000 Uiso R . . . . .
H141 H 0.5984 1.0058 0.4742 0.0366 1.0000 Uiso R . . . . .
H151 H 0.7720 1.0151 0.5756 0.0390 1.0000 Uiso R . . . . .
H161 H 0.8504 0.9138 0.6569 0.0324 1.0000 Uiso R . . . . .
H221 H 0.8225 0.6877 0.8696 0.0325 1.0000 Uiso R . . . . .
H231 H 0.8726 0.6845 1.0124 0.0381 1.0000 Uiso R . . . . .
H241 H 0.7795 0.7573 1.0759 0.0375 1.0000 Uiso R . . . . .
H251 H 0.6403 0.8355 0.9981 0.0383 1.0000 Uiso R . . . . .
H261 H 0.5844 0.8348 0.8555 0.0311 1.0000 Uiso R . . . . .
H281 H 0.6328 0.6221 0.8305 0.0331 1.0000 Uiso R . . . . .
H291 H 0.5343 0.5113 0.7978 0.0409 1.0000 Uiso R . . . . .
H301 H 0.4104 0.4915 0.6664 0.0386 1.0000 Uiso R . . . . .
H311 H 0.3797 0.5840 0.5673 0.0343 1.0000 Uiso R . . . . .
H321 H 0.4798 0.6937 0.5989 0.0264 1.0000 Uiso R . . . . .
H341 H 0.4191 0.7607 0.7172 0.0260 1.0000 Uiso R . . . . .
H351 H 0.2938 0.8560 0.7008 0.0350 1.0000 Uiso R . . . . .
H361 H 0.3440 0.9779 0.6871 0.0370 1.0000 Uiso R . . . . .
H371 H 0.5184 1.0040 0.6879 0.0324 1.0000 Uiso R . . . . .
H381 H 0.6434 0.9079 0.7017 0.0252 1.0000 Uiso R . . . . .
H421 H 1.0432 0.8582 0.7166 0.0336 1.0000 Uiso R . . . . .
H431 H 1.1322 0.9610 0.6895 0.0396 1.0000 Uiso R . . . . .
H441 H 1.1353 0.9799 0.5575 0.0464 1.0000 Uiso R . . . . .
H451 H 1.0554 0.8926 0.4560 0.0503 1.0000 Uiso R . . . . .
H461 H 0.9690 0.7881 0.4836 0.0393 1.0000 Uiso R . . . . .
H481 H 1.1349 0.6877 0.6212 0.0323 1.0000 Uiso R . . . . .
H491 H 1.3004 0.6400 0.7092 0.0374 1.0000 Uiso R . . . . .
H501 H 1.3248 0.6168 0.8459 0.0354 1.0000 Uiso R . . . . .
H511 H 1.1846 0.6422 0.8945 0.0333 1.0000 Uiso R . . . . .
H521 H 1.0181 0.6888 0.8063 0.0272 1.0000 Uiso R . . . . .
H541 H 0.9676 0.5775 0.6033 0.0447 1.0000 Uiso R . . . . .
H551 H 0.8985 0.5004 0.4872 0.0680 1.0000 Uiso R . . . . .
H561 H 0.7979 0.5519 0.3602 0.0735 1.0000 Uiso R . . . . .
H571 H 0.7464 0.6749 0.3492 0.0617 1.0000 Uiso R . . . . .
H581 H 0.8022 0.7498 0.4657 0.0442 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          2.399(9)
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 . S1 . 2.5655(4) yes
Ru1 . N1 . 2.1794(13) yes
Ru1 . P1 . 2.3862(4) yes
Ru1 . P2 . 2.3613(4) yes
Ru1 . C1 . 1.8264(16) yes
Ru1 . C2 . 2.7322(16) yes
Ru1 . C11 . 2.0914(15) yes
S1 . C2 . 1.7172(17) yes
N1 . C2 . 1.332(2) yes
N1 . C3 . 1.384(2) yes
N2 . C2 . 1.352(2) yes
N2 . C4 . 1.381(2) yes
N2 . C5 . 1.454(2) yes
P1 . C21 . 1.8426(16) yes
P1 . C27 . 1.8325(16) yes
P1 . C33 . 1.8308(15) yes
P2 . C41 . 1.8477(17) yes
P2 . C47 . 1.8431(16) yes
P2 . C53 . 1.8260(17) yes
O1 . C1 . 1.161(2) yes
C3 . C4 . 1.357(2) yes
C3 . H31 . 0.958 no
C4 . H41 . 0.961 no
C5 . H51 . 0.958 no
C5 . H52 . 0.951 no
C5 . H53 . 0.952 no
C11 . C12 . 1.410(2) yes
C11 . C16 . 1.392(2) yes
C12 . C13 . 1.392(2) yes
C12 . H121 . 0.960 no
C13 . C14 . 1.387(3) yes
C13 . H131 . 0.960 no
C14 . C15 . 1.382(3) yes
C14 . H141 . 0.961 no
C15 . C16 . 1.393(2) yes
C15 . H151 . 0.960 no
C16 . H161 . 0.959 no
C21 . C22 . 1.394(2) yes
C21 . C26 . 1.390(2) yes
C22 . C23 . 1.391(2) yes
C22 . H221 . 0.959 no
C23 . C24 . 1.381(3) yes
C23 . H231 . 0.963 no
C24 . C25 . 1.386(3) yes
C24 . H241 . 0.956 no
C25 . C26 . 1.389(2) yes
C25 . H251 . 0.958 no
C26 . H261 . 0.961 no
C27 . C28 . 1.389(2) yes
C27 . C32 . 1.394(2) yes
C28 . C29 . 1.390(3) yes
C28 . H281 . 0.966 no
C29 . C30 . 1.381(3) yes
C29 . H291 . 0.963 no
C30 . C31 . 1.385(3) yes
C30 . H301 . 0.957 no
C31 . C32 . 1.391(2) yes
C31 . H311 . 0.959 no
C32 . H321 . 0.954 no
C33 . C34 . 1.398(2) yes
C33 . C38 . 1.396(2) yes
C34 . C35 . 1.388(2) yes
C34 . H341 . 0.955 no
C35 . C36 . 1.387(3) yes
C35 . H351 . 0.959 no
C36 . C37 . 1.386(3) yes
C36 . H361 . 0.957 no
C37 . C38 . 1.389(2) yes
C37 . H371 . 0.962 no
C38 . H381 . 0.959 no
C41 . C42 . 1.400(2) yes
C41 . C46 . 1.388(2) yes
C42 . C43 . 1.389(3) yes
C42 . H421 . 0.960 no
C43 . C44 . 1.386(3) yes
C43 . H431 . 0.964 no
C44 . C45 . 1.374(3) yes
C44 . H441 . 0.965 no
C45 . C46 . 1.398(3) yes
C45 . H451 . 0.964 no
C46 . H461 . 0.962 no
C47 . C48 . 1.397(2) yes
C47 . C52 . 1.391(2) yes
C48 . C49 . 1.390(2) yes
C48 . H481 . 0.961 no
C49 . C50 . 1.386(3) yes
C49 . H491 . 0.960 no
C50 . C51 . 1.385(3) yes
C50 . H501 . 0.957 no
C51 . C52 . 1.396(2) yes
C51 . H511 . 0.956 no
C52 . H521 . 0.958 no
C53 . C54 . 1.389(3) yes
C53 . C58 . 1.401(3) yes
C54 . C55 . 1.399(3) yes
C54 . H541 . 0.968 no
C55 . C56 . 1.385(4) yes
C55 . H551 . 0.968 no
C56 . C57 . 1.370(4) yes
C56 . H561 . 0.953 no
C57 . C58 . 1.386(3) yes
C57 . H571 . 0.965 no
C58 . H581 . 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
S1 . Ru1 . N1 . 66.41(4) yes
S1 . Ru1 . P1 . 87.238(13) yes
N1 . Ru1 . P1 . 89.03(3) yes
S1 . Ru1 . P2 . 86.372(13) yes
N1 . Ru1 . P2 . 89.72(4) yes
P1 . Ru1 . P2 . 173.452(14) yes
S1 . Ru1 . C1 . 106.08(5) yes
N1 . Ru1 . C1 . 172.46(6) yes
P1 . Ru1 . C1 . 89.95(5) yes
P2 . Ru1 . C1 . 90.45(5) yes
S1 . Ru1 . C2 . 37.66(4) yes
N1 . Ru1 . C2 . 28.76(5) yes
P1 . Ru1 . C2 . 87.41(3) yes
P2 . Ru1 . C2 . 88.40(3) yes
C1 . Ru1 . C2 . 143.72(6) yes
S1 . Ru1 . C11 . 161.45(4) yes
N1 . Ru1 . C11 . 95.05(6) yes
P1 . Ru1 . C11 . 93.38(4) yes
P2 . Ru1 . C11 . 93.13(4) yes
C1 . Ru1 . C11 . 92.47(7) yes
C2 . Ru1 . C11 . 123.81(5) yes
Ru1 . S1 . C2 . 76.44(5) yes
Ru1 . N1 . C2 . 99.33(10) yes
Ru1 . N1 . C3 . 154.20(12) yes
C2 . N1 . C3 . 106.41(13) yes
C2 . N2 . C4 . 106.98(14) yes
C2 . N2 . C5 . 124.79(16) yes
C4 . N2 . C5 . 128.20(15) yes
Ru1 . P1 . C21 . 114.62(5) yes
Ru1 . P1 . C27 . 112.69(5) yes
C21 . P1 . C27 . 102.31(7) yes
Ru1 . P1 . C33 . 122.53(5) yes
C21 . P1 . C33 . 99.79(7) yes
C27 . P1 . C33 . 102.21(7) yes
Ru1 . P2 . C41 . 120.08(5) yes
Ru1 . P2 . C47 . 117.09(5) yes
C41 . P2 . C47 . 97.41(7) yes
Ru1 . P2 . C53 . 111.06(5) yes
C41 . P2 . C53 . 104.62(8) yes
C47 . P2 . C53 . 104.58(8) yes
O1 . C1 . Ru1 . 179.55(14) yes
S1 . C2 . N2 . 131.43(13) yes
S1 . C2 . N1 . 117.80(12) yes
N2 . C2 . N1 . 110.72(14) yes
S1 . C2 . Ru1 . 65.90(5) yes
N2 . C2 . Ru1 . 162.62(12) yes
N1 . C2 . Ru1 . 51.92(8) yes
N1 . C3 . C4 . 108.75(15) yes
N1 . C3 . H31 . 125.6 no
C4 . C3 . H31 . 125.7 no
N2 . C4 . C3 . 107.13(15) yes
N2 . C4 . H41 . 126.7 no
C3 . C4 . H41 . 126.2 no
N2 . C5 . H51 . 109.9 no
N2 . C5 . H52 . 110.1 no
H51 . C5 . H52 . 108.7 no
N2 . C5 . H53 . 110.1 no
H51 . C5 . H53 . 108.7 no
H52 . C5 . H53 . 109.2 no
Ru1 . C11 . C12 . 119.06(12) yes
Ru1 . C11 . C16 . 124.95(12) yes
C12 . C11 . C16 . 115.90(15) yes
C11 . C12 . C13 . 121.90(16) yes
C11 . C12 . H121 . 119.1 no
C13 . C12 . H121 . 119.0 no
C12 . C13 . C14 . 120.57(16) yes
C12 . C13 . H131 . 119.9 no
C14 . C13 . H131 . 119.5 no
C13 . C14 . C15 . 118.60(16) yes
C13 . C14 . H141 . 120.4 no
C15 . C14 . H141 . 121.0 no
C14 . C15 . C16 . 120.60(17) yes
C14 . C15 . H151 . 119.8 no
C16 . C15 . H151 . 119.6 no
C15 . C16 . C11 . 122.43(16) yes
C15 . C16 . H161 . 119.2 no
C11 . C16 . H161 . 118.4 no
P1 . C21 . C22 . 119.92(13) yes
P1 . C21 . C26 . 121.11(12) yes
C22 . C21 . C26 . 118.86(15) yes
C21 . C22 . C23 . 120.49(16) yes
C21 . C22 . H221 . 119.4 no
C23 . C22 . H221 . 120.1 no
C22 . C23 . C24 . 120.19(17) yes
C22 . C23 . H231 . 120.2 no
C24 . C23 . H231 . 119.6 no
C23 . C24 . C25 . 119.61(17) yes
C23 . C24 . H241 . 120.4 no
C25 . C24 . H241 . 120.0 no
C24 . C25 . C26 . 120.40(17) yes
C24 . C25 . H251 . 119.8 no
C26 . C25 . H251 . 119.8 no
C21 . C26 . C25 . 120.36(16) yes
C21 . C26 . H261 . 119.6 no
C25 . C26 . H261 . 120.1 no
P1 . C27 . C28 . 122.51(12) yes
P1 . C27 . C32 . 118.55(12) yes
C28 . C27 . C32 . 118.84(15) yes
C27 . C28 . C29 . 120.46(17) yes
C27 . C28 . H281 . 119.6 no
C29 . C28 . H281 . 119.9 no
C28 . C29 . C30 . 120.46(17) yes
C28 . C29 . H291 . 120.0 no
C30 . C29 . H291 . 119.6 no
C29 . C30 . C31 . 119.61(16) yes
C29 . C30 . H301 . 120.0 no
C31 . C30 . H301 . 120.4 no
C30 . C31 . C32 . 120.13(16) yes
C30 . C31 . H311 . 120.0 no
C32 . C31 . H311 . 119.9 no
C27 . C32 . C31 . 120.48(16) yes
C27 . C32 . H321 . 119.6 no
C31 . C32 . H321 . 120.0 no
P1 . C33 . C34 . 120.92(12) yes
P1 . C33 . C38 . 119.45(11) yes
C34 . C33 . C38 . 118.91(14) yes
C33 . C34 . C35 . 120.56(15) yes
C33 . C34 . H341 . 119.6 no
C35 . C34 . H341 . 119.8 no
C34 . C35 . C36 . 120.00(16) yes
C34 . C35 . H351 . 119.8 no
C36 . C35 . H351 . 120.2 no
C35 . C36 . C37 . 119.94(16) yes
C35 . C36 . H361 . 120.0 no
C37 . C36 . H361 . 120.1 no
C36 . C37 . C38 . 120.27(16) yes
C36 . C37 . H371 . 119.7 no
C38 . C37 . H371 . 120.1 no
C33 . C38 . C37 . 120.31(15) yes
C33 . C38 . H381 . 119.6 no
C37 . C38 . H381 . 120.1 no
P2 . C41 . C42 . 116.60(13) yes
P2 . C41 . C46 . 125.09(14) yes
C42 . C41 . C46 . 118.22(16) yes
C41 . C42 . C43 . 120.99(17) yes
C41 . C42 . H421 . 119.4 no
C43 . C42 . H421 . 119.7 no
C42 . C43 . C44 . 120.16(19) yes
C42 . C43 . H431 . 119.8 no
C44 . C43 . H431 . 120.0 no
C43 . C44 . C45 . 119.30(18) yes
C43 . C44 . H441 . 120.6 no
C45 . C44 . H441 . 120.1 no
C44 . C45 . C46 . 120.97(19) yes
C44 . C45 . H451 . 119.9 no
C46 . C45 . H451 . 119.1 no
C45 . C46 . C41 . 120.34(19) yes
C45 . C46 . H461 . 120.2 no
C41 . C46 . H461 . 119.5 no
P2 . C47 . C48 . 118.47(13) yes
P2 . C47 . C52 . 123.01(12) yes
C48 . C47 . C52 . 118.44(15) yes
C47 . C48 . C49 . 121.04(16) yes
C47 . C48 . H481 . 119.4 no
C49 . C48 . H481 . 119.6 no
C48 . C49 . C50 . 119.89(16) yes
C48 . C49 . H491 . 120.2 no
C50 . C49 . H491 . 120.0 no
C49 . C50 . C51 . 119.82(16) yes
C49 . C50 . H501 . 120.2 no
C51 . C50 . H501 . 120.0 no
C50 . C51 . C52 . 120.17(17) yes
C50 . C51 . H511 . 119.8 no
C52 . C51 . H511 . 120.0 no
C51 . C52 . C47 . 120.63(15) yes
C51 . C52 . H521 . 119.7 no
C47 . C52 . H521 . 119.7 no
P2 . C53 . C54 . 122.16(15) yes
P2 . C53 . C58 . 118.46(15) yes
C54 . C53 . C58 . 119.02(18) yes
C53 . C54 . C55 . 119.2(2) yes
C53 . C54 . H541 . 119.9 no
C55 . C54 . H541 . 120.9 no
C54 . C55 . C56 . 120.6(2) yes
C54 . C55 . H551 . 119.6 no
C56 . C55 . H551 . 119.8 no
C55 . C56 . C57 . 120.5(2) yes
C55 . C56 . H561 . 120.3 no
C57 . C56 . H561 . 119.3 no
C56 . C57 . C58 . 119.4(2) yes
C56 . C57 . H571 . 120.3 no
C58 . C57 . H571 . 120.3 no
C53 . C58 . C57 . 121.1(2) yes
C53 . C58 . H581 . 119.5 no
C57 . C58 . H581 . 119.4 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
C28 . H281 . C22 . 134.38 0.966 2.571 3.319(3) yes
C46 . H461 . C58 . 129.75 0.962 2.434 3.138(3) yes



# 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
0 2 0 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_KMAc156a(2)
_database_code_depnum_ccdc_archive 'CCDC 1881125'
_audit_update_record             
;
2018-11-26 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;
_audit_creation_date             2018-05-02
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'xcalibur in C:\Users\Kathy\Docu At 15:34 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          SQUEEZE
#--------------------------------------------------------------- 
# _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                   10.4568(5)
_cell_length_b                   12.4325(5)
_cell_length_c                   15.9030(7)
_cell_angle_alpha                68.191(4)
_cell_angle_beta                 82.434(4)
_cell_angle_gamma                71.916(4)
_cell_volume                     1824.35(8)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
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'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
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'
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            2

# Given Formula = C35 H35 B1 Cl1 N4 O1 P2 Ru1 S2 
# Dc =      1.46 Fooo =    780.00 Mu =     63.20 M =    801.10
# Found Formula = C35 H33 B1 N4 O1 P2 Ru1 S2 
# Dc =      1.39 FOOO =    780.00 Mu =     56.35 M =    763.63

_chemical_formula_sum            'C35 H33 B1 N4 O1 P2 Ru1 S2'
_chemical_formula_moiety         'C35 H33 B1 N4 O1 P2 Ru1 S2'
_chemical_compound_source        ?
_chemical_formula_weight         763.63


_cell_measurement_reflns_used    13758
_cell_measurement_theta_min      5
_cell_measurement_theta_max      74
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.067
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_max          0.206

_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             780
_exptl_absorpt_coefficient_mu    5.635

# Sheldrick geometric approximatio 0.45 0.69 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_T_max  0.69
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       'φ & ω scans'

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

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            7333
_reflns_number_total             7333
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_av_sigmaI/netI    0.0507
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 7333 
# Theoretical number of reflections is about 14819 


_diffrn_reflns_theta_min         3.994
_diffrn_reflns_theta_max         74.014
_diffrn_measured_fraction_theta_max 0.993

_diffrn_reflns_theta_full        72.533
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       19
_reflns_limit_h_min              -12
_reflns_limit_h_max              12
_reflns_limit_k_min              -14
_reflns_limit_k_max              15
_reflns_limit_l_min              0
_reflns_limit_l_max              19

_oxford_diffrn_Wilson_B_factor   1.40
_oxford_diffrn_Wilson_scale      0.05

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

_refine_diff_density_min         -0.78
_refine_diff_density_max         0.86


# 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         7333
_refine_ls_number_restraints     0
_refine_ls_number_parameters     418
_oxford_refine_ls_R_factor_ref   0.0386
_refine_ls_wR_factor_ref         0.1008
_refine_ls_goodness_of_fit_ref   0.9970
_refine_ls_shift/su_max          0.0020931
_refine_ls_shift/su_mean         0.0000429


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        7333
_refine_ls_R_factor_all          0.0386
_refine_ls_wR_factor_all         0.1008

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6926
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_gt          0.0986

# 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) + ( 0.08P)² + 0.16P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

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

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

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


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
B1 B 0.8948(2) 0.4294(2) 0.41512(15) 0.0180 1.0000 Uani . . . . . .
Ru1 Ru 0.862792(13) 0.376093(12) 0.301874(9) 0.0161 1.0000 Uani . . . . . .
S1 S 0.82745(6) 0.19532(5) 0.42190(4) 0.0225 1.0000 Uani . . . . . .
S2 S 0.62410(5) 0.48180(5) 0.31685(4) 0.0232 1.0000 Uani . . . . . .
P1 P 0.81586(5) 0.33493(5) 0.17738(3) 0.0180 1.0000 Uani . . . . . .
P2 P 0.89017(5) 0.55082(5) 0.19658(3) 0.0174 1.0000 Uani . . . . . .
N1 N 0.91354(19) 0.31481(17) 0.50419(12) 0.0209 1.0000 Uani . . . . . .
N2 N 0.8968(2) 0.13936(18) 0.59797(13) 0.0258 1.0000 Uani . . . . . .
N3 N 0.76108(19) 0.52405(17) 0.42939(12) 0.0216 1.0000 Uani . . . . . .
N4 N 0.5479(2) 0.62472(19) 0.42179(14) 0.0279 1.0000 Uani . . . . . .
O1 O 1.15472(17) 0.23782(16) 0.31913(14) 0.0333 1.0000 Uani . . . . . .
C1 C 1.0439(2) 0.29357(19) 0.30994(15) 0.0220 1.0000 Uani . . . . . .
C2 C 0.6449(2) 0.54574(19) 0.39105(15) 0.0222 1.0000 Uani . . . . . .
C3 C 0.7372(3) 0.5915(2) 0.48589(17) 0.0296 1.0000 Uani . . . . . .
C4 C 0.6054(3) 0.6531(2) 0.48111(18) 0.0336 1.0000 Uani . . . . . .
C5 C 0.4090(3) 0.6759(3) 0.3917(2) 0.0394 1.0000 Uani . . . . . .
C6 C 0.8821(2) 0.2156(2) 0.51069(15) 0.0210 1.0000 Uani . . . . . .
C7 C 0.9477(3) 0.3013(2) 0.58990(16) 0.0301 1.0000 Uani . . . . . .
C8 C 0.9375(3) 0.1934(2) 0.64741(17) 0.0326 1.0000 Uani . . . . . .
C9 C 0.8692(3) 0.0224(2) 0.63253(17) 0.0323 1.0000 Uani . . . . . .
C11 C 0.8367(2) 0.4610(2) 0.07516(14) 0.0211 1.0000 Uani . . . . . .
C12 C 0.8709(2) 0.5499(2) 0.08409(14) 0.0222 1.0000 Uani . . . . . .
C21 C 1.1628(2) 0.1198(2) 0.10671(17) 0.0310 1.0000 Uani . . . . . .
C22 C 0.5830(3) 0.2682(3) 0.24099(19) 0.0354 1.0000 Uani . . . . . .
C23 C 0.4598(3) 0.2510(3) 0.2348(2) 0.0461 1.0000 Uani . . . . . .
C24 C 0.4048(3) 0.2858(3) 0.1513(3) 0.0461 1.0000 Uani . . . . . .
C25 C 0.4727(3) 0.3372(3) 0.0734(2) 0.0444 1.0000 Uani . . . . . .
C26 C 0.5965(3) 0.3536(3) 0.07898(19) 0.0337 1.0000 Uani . . . . . .
C27 C 0.9336(2) 0.2094(2) 0.14741(14) 0.0214 1.0000 Uani . . . . . .
C28 C 0.8967(2) 0.1138(2) 0.14144(16) 0.0261 1.0000 Uani . . . . . .
C29 C 0.9924(3) 0.0228(2) 0.11762(17) 0.0332 1.0000 Uani . . . . . .
C30 C 1.1251(3) 0.0256(2) 0.10031(18) 0.0343 1.0000 Uani . . . . . .
C31 C 0.6526(2) 0.3192(2) 0.16304(17) 0.0249 1.0000 Uani . . . . . .
C32 C 1.0686(2) 0.2101(2) 0.13067(15) 0.0243 1.0000 Uani . . . . . .
C41 C 1.0494(2) 0.59044(19) 0.18211(15) 0.0209 1.0000 Uani . . . . . .
C42 C 1.1511(2) 0.5249(2) 0.24526(16) 0.0245 1.0000 Uani . . . . . .
C43 C 1.2723(2) 0.5549(2) 0.23439(18) 0.0303 1.0000 Uani . . . . . .
C44 C 1.2908(3) 0.6515(3) 0.15974(19) 0.0332 1.0000 Uani . . . . . .
C45 C 1.1897(3) 0.7180(2) 0.09694(17) 0.0305 1.0000 Uani . . . . . .
C46 C 1.0696(2) 0.6887(2) 0.10770(16) 0.0267 1.0000 Uani . . . . . .
C47 C 0.7698(2) 0.6974(2) 0.19003(15) 0.0238 1.0000 Uani . . . . . .
C48 C 0.7883(3) 0.7579(2) 0.24359(18) 0.0329 1.0000 Uani . . . . . .
C49 C 0.6971(4) 0.8665(3) 0.2427(2) 0.0481 1.0000 Uani . . . . . .
C50 C 0.5866(4) 0.9169(3) 0.1864(3) 0.0557 1.0000 Uani . . . . . .
C51 C 0.5670(3) 0.8580(3) 0.1338(3) 0.0562 1.0000 Uani . . . . . .
C52 C 0.6574(3) 0.7484(3) 0.1351(2) 0.0402 1.0000 Uani . . . . . .
H11 H 0.974(4) 0.471(3) 0.411(3) 0.0500 1.0000 Uiso . . . . . .
H31 H 0.8031 0.5935 0.5211 0.0347 1.0000 Uiso . . . . . .
H41 H 0.5583 0.7065 0.5132 0.0382 1.0000 Uiso . . . . . .
H51 H 0.4074 0.7196 0.3283 0.0473 1.0000 Uiso . . . . . .
H52 H 0.3602 0.7280 0.4229 0.0473 1.0000 Uiso . . . . . .
H53 H 0.3688 0.6122 0.4040 0.0473 1.0000 Uiso . . . . . .
H71 H 0.9737 0.3587 0.6052 0.0351 1.0000 Uiso . . . . . .
H81 H 0.9553 0.1599 0.7106 0.0389 1.0000 Uiso . . . . . .
H91 H 0.8870 -0.0152 0.6952 0.0392 1.0000 Uiso . . . . . .
H92 H 0.7784 0.0323 0.6222 0.0392 1.0000 Uiso . . . . . .
H93 H 0.9266 -0.0284 0.6013 0.0392 1.0000 Uiso . . . . . .
H111 H 0.8230 0.4623 0.0167 0.0242 1.0000 Uiso . . . . . .
H121 H 0.8862 0.6138 0.0313 0.0259 1.0000 Uiso . . . . . .
H211 H 1.2540 0.1215 0.0954 0.0353 1.0000 Uiso . . . . . .
H221 H 0.6194 0.2457 0.2992 0.0417 1.0000 Uiso . . . . . .
H231 H 0.4124 0.2171 0.2885 0.0548 1.0000 Uiso . . . . . .
H241 H 0.3216 0.2714 0.1473 0.0536 1.0000 Uiso . . . . . .
H251 H 0.4343 0.3615 0.0154 0.0519 1.0000 Uiso . . . . . .
H261 H 0.6442 0.3880 0.0251 0.0395 1.0000 Uiso . . . . . .
H281 H 0.8058 0.1110 0.1534 0.0303 1.0000 Uiso . . . . . .
H291 H 0.9659 -0.0426 0.1142 0.0374 1.0000 Uiso . . . . . .
H301 H 1.1898 -0.0373 0.0848 0.0413 1.0000 Uiso . . . . . .
H321 H 1.0954 0.2739 0.1352 0.0284 1.0000 Uiso . . . . . .
H421 H 1.1380 0.4577 0.2965 0.0279 1.0000 Uiso . . . . . .
H431 H 1.3416 0.5087 0.2774 0.0357 1.0000 Uiso . . . . . .
H441 H 1.3725 0.6722 0.1521 0.0382 1.0000 Uiso . . . . . .
H451 H 1.2034 0.7832 0.0459 0.0364 1.0000 Uiso . . . . . .
H461 H 0.9999 0.7361 0.0648 0.0304 1.0000 Uiso . . . . . .
H481 H 0.8646 0.7238 0.2819 0.0380 1.0000 Uiso . . . . . .
H491 H 0.7107 0.9080 0.2801 0.0560 1.0000 Uiso . . . . . .
H501 H 0.5246 0.9924 0.1854 0.0654 1.0000 Uiso . . . . . .
H511 H 0.4904 0.8916 0.0955 0.0649 1.0000 Uiso . . . . . .
H521 H 0.6428 0.7085 0.0970 0.0470 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          4.54(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 . Ru1 . 2.231(2) yes
B1 . N1 . 1.573(3) yes
B1 . N3 . 1.577(3) yes
B1 . H11 . 1.09(4) no
Ru1 . S1 . 2.4440(5) yes
Ru1 . S2 . 2.4603(5) yes
Ru1 . P1 . 2.3636(5) yes
Ru1 . P2 . 2.2719(5) yes
Ru1 . C1 . 1.848(2) yes
S1 . C6 . 1.717(2) yes
S2 . C2 . 1.715(2) yes
P1 . C11 . 1.836(2) yes
P1 . C27 . 1.840(2) yes
P1 . C31 . 1.830(2) yes
P2 . C12 . 1.831(2) yes
P2 . C41 . 1.842(2) yes
P2 . C47 . 1.840(2) yes
N1 . C6 . 1.338(3) yes
N1 . C7 . 1.391(3) yes
N2 . C6 . 1.355(3) yes
N2 . C8 . 1.381(3) yes
N2 . C9 . 1.458(3) yes
N3 . C2 . 1.338(3) yes
N3 . C3 . 1.394(3) yes
N4 . C2 . 1.356(3) yes
N4 . C4 . 1.380(4) yes
N4 . C5 . 1.459(3) yes
O1 . C1 . 1.147(3) yes
C3 . C4 . 1.349(4) yes
C3 . H31 . 0.955 no
C4 . H41 . 0.962 no
C5 . H51 . 0.950 no
C5 . H52 . 0.945 no
C5 . H53 . 0.956 no
C7 . C8 . 1.342(4) yes
C7 . H71 . 0.954 no
C8 . H81 . 0.953 no
C9 . H91 . 0.946 no
C9 . H92 . 0.947 no
C9 . H93 . 0.962 no
C11 . C12 . 1.320(3) yes
C11 . H111 . 0.953 no
C12 . H121 . 0.954 no
C21 . C30 . 1.387(4) yes
C21 . C32 . 1.382(3) yes
C21 . H211 . 0.952 no
C22 . C23 . 1.391(4) yes
C22 . C31 . 1.390(4) yes
C22 . H221 . 0.955 no
C23 . C24 . 1.378(5) yes
C23 . H231 . 0.951 no
C24 . C25 . 1.382(5) yes
C24 . H241 . 0.956 no
C25 . C26 . 1.391(4) yes
C25 . H251 . 0.959 no
C26 . C31 . 1.392(4) yes
C26 . H261 . 0.955 no
C27 . C28 . 1.396(3) yes
C27 . C32 . 1.403(3) yes
C28 . C29 . 1.393(4) yes
C28 . H281 . 0.953 no
C29 . C30 . 1.387(4) yes
C29 . H291 . 0.957 no
C30 . H301 . 0.948 no
C32 . H321 . 0.948 no
C41 . C42 . 1.392(3) yes
C41 . C46 . 1.399(3) yes
C42 . C43 . 1.401(3) yes
C42 . H421 . 0.957 no
C43 . C44 . 1.383(4) yes
C43 . H431 . 0.951 no
C44 . C45 . 1.386(4) yes
C44 . H441 . 0.947 no
C45 . C46 . 1.386(3) yes
C45 . H451 . 0.943 no
C46 . H461 . 0.954 no
C47 . C48 . 1.393(3) yes
C47 . C52 . 1.394(4) yes
C48 . C49 . 1.387(4) yes
C48 . H481 . 0.956 no
C49 . C50 . 1.391(5) yes
C49 . H491 . 0.968 no
C50 . C51 . 1.369(6) yes
C50 . H501 . 0.957 no
C51 . C52 . 1.392(4) yes
C51 . H511 . 0.958 no
C52 . H521 . 0.963 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Ru1 . B1 . N1 . 107.74(14) yes
Ru1 . B1 . N3 . 107.81(14) yes
N1 . B1 . N3 . 106.26(16) yes
Ru1 . B1 . H11 . 121(2) no
N1 . B1 . H11 . 109(2) no
N3 . B1 . H11 . 104.7(20) no
B1 . Ru1 . S1 . 84.98(6) yes
B1 . Ru1 . S2 . 85.37(6) yes
S1 . Ru1 . S2 . 88.97(2) yes
B1 . Ru1 . P1 . 175.39(6) yes
S1 . Ru1 . P1 . 97.791(19) yes
S2 . Ru1 . P1 . 90.980(19) yes
B1 . Ru1 . P2 . 91.81(6) yes
S1 . Ru1 . P2 . 176.270(18) yes
S2 . Ru1 . P2 . 88.88(2) yes
P1 . Ru1 . P2 . 85.293(19) yes
B1 . Ru1 . C1 . 86.26(9) yes
S1 . Ru1 . C1 . 86.42(6) yes
S2 . Ru1 . C1 . 170.77(7) yes
P1 . Ru1 . C1 . 97.56(7) yes
P2 . Ru1 . C1 . 95.28(6) yes
Ru1 . S1 . C6 . 97.74(7) yes
Ru1 . S2 . C2 . 97.11(8) yes
Ru1 . P1 . C11 . 106.60(7) yes
Ru1 . P1 . C27 . 119.31(7) yes
C11 . P1 . C27 . 98.88(10) yes
Ru1 . P1 . C31 . 122.71(8) yes
C11 . P1 . C31 . 103.91(10) yes
C27 . P1 . C31 . 101.98(11) yes
Ru1 . P2 . C12 . 108.44(7) yes
Ru1 . P2 . C41 . 122.21(7) yes
C12 . P2 . C41 . 101.62(10) yes
Ru1 . P2 . C47 . 120.81(7) yes
C12 . P2 . C47 . 100.29(11) yes
C41 . P2 . C47 . 99.95(10) yes
B1 . N1 . C6 . 123.04(18) yes
B1 . N1 . C7 . 128.54(19) yes
C6 . N1 . C7 . 108.01(19) yes
C6 . N2 . C8 . 108.4(2) yes
C6 . N2 . C9 . 124.8(2) yes
C8 . N2 . C9 . 126.8(2) yes
B1 . N3 . C2 . 123.02(18) yes
B1 . N3 . C3 . 128.7(2) yes
C2 . N3 . C3 . 108.08(19) yes
C2 . N4 . C4 . 108.4(2) yes
C2 . N4 . C5 . 124.9(2) yes
C4 . N4 . C5 . 126.6(2) yes
O1 . C1 . Ru1 . 176.34(19) yes
S2 . C2 . N4 . 126.54(19) yes
S2 . C2 . N3 . 125.06(17) yes
N4 . C2 . N3 . 108.4(2) yes
N3 . C3 . C4 . 107.7(2) yes
N3 . C3 . H31 . 125.6 no
C4 . C3 . H31 . 126.7 no
N4 . C4 . C3 . 107.4(2) yes
N4 . C4 . H41 . 125.3 no
C3 . C4 . H41 . 127.3 no
N4 . C5 . H51 . 109.5 no
N4 . C5 . H52 . 109.6 no
H51 . C5 . H52 . 109.9 no
N4 . C5 . H53 . 109.4 no
H51 . C5 . H53 . 109.0 no
H52 . C5 . H53 . 109.4 no
S1 . C6 . N2 . 127.58(18) yes
S1 . C6 . N1 . 124.10(16) yes
N2 . C6 . N1 . 108.3(2) yes
N1 . C7 . C8 . 108.0(2) yes
N1 . C7 . H71 . 126.1 no
C8 . C7 . H71 . 125.9 no
N2 . C8 . C7 . 107.3(2) yes
N2 . C8 . H81 . 126.2 no
C7 . C8 . H81 . 126.5 no
N2 . C9 . H91 . 110.1 no
N2 . C9 . H92 . 110.1 no
H91 . C9 . H92 . 110.1 no
N2 . C9 . H93 . 109.1 no
H91 . C9 . H93 . 108.8 no
H92 . C9 . H93 . 108.7 no
P1 . C11 . C12 . 118.86(17) yes
P1 . C11 . H111 . 120.6 no
C12 . C11 . H111 . 120.5 no
P2 . C12 . C11 . 120.64(16) yes
P2 . C12 . H121 . 119.9 no
C11 . C12 . H121 . 119.5 no
C30 . C21 . C32 . 120.1(2) yes
C30 . C21 . H211 . 119.9 no
C32 . C21 . H211 . 120.0 no
C23 . C22 . C31 . 120.3(3) yes
C23 . C22 . H221 . 119.8 no
C31 . C22 . H221 . 119.9 no
C22 . C23 . C24 . 120.3(3) yes
C22 . C23 . H231 . 119.7 no
C24 . C23 . H231 . 120.0 no
C23 . C24 . C25 . 119.9(3) yes
C23 . C24 . H241 . 120.0 no
C25 . C24 . H241 . 120.1 no
C24 . C25 . C26 . 120.1(3) yes
C24 . C25 . H251 . 119.9 no
C26 . C25 . H251 . 120.0 no
C25 . C26 . C31 . 120.3(3) yes
C25 . C26 . H261 . 120.2 no
C31 . C26 . H261 . 119.5 no
P1 . C27 . C28 . 123.88(17) yes
P1 . C27 . C32 . 117.47(17) yes
C28 . C27 . C32 . 118.6(2) yes
C27 . C28 . C29 . 120.1(2) yes
C27 . C28 . H281 . 119.9 no
C29 . C28 . H281 . 120.0 no
C28 . C29 . C30 . 120.5(2) yes
C28 . C29 . H291 . 119.3 no
C30 . C29 . H291 . 120.2 no
C29 . C30 . C21 . 119.7(2) yes
C29 . C30 . H301 . 120.0 no
C21 . C30 . H301 . 120.3 no
P1 . C31 . C26 . 123.57(19) yes
P1 . C31 . C22 . 117.38(19) yes
C26 . C31 . C22 . 119.0(2) yes
C27 . C32 . C21 . 120.9(2) yes
C27 . C32 . H321 . 119.6 no
C21 . C32 . H321 . 119.5 no
P2 . C41 . C42 . 120.99(16) yes
P2 . C41 . C46 . 120.34(17) yes
C42 . C41 . C46 . 118.7(2) yes
C41 . C42 . C43 . 121.1(2) yes
C41 . C42 . H421 . 119.2 no
C43 . C42 . H421 . 119.7 no
C42 . C43 . C44 . 119.3(2) yes
C42 . C43 . H431 . 120.4 no
C44 . C43 . H431 . 120.3 no
C43 . C44 . C45 . 120.0(2) yes
C43 . C44 . H441 . 119.7 no
C45 . C44 . H441 . 120.3 no
C44 . C45 . C46 . 120.8(2) yes
C44 . C45 . H451 . 119.5 no
C46 . C45 . H451 . 119.7 no
C41 . C46 . C45 . 120.2(2) yes
C41 . C46 . H461 . 119.8 no
C45 . C46 . H461 . 120.1 no
P2 . C47 . C48 . 119.40(18) yes
P2 . C47 . C52 . 122.0(2) yes
C48 . C47 . C52 . 118.6(2) yes
C47 . C48 . C49 . 121.0(3) yes
C47 . C48 . H481 . 119.5 no
C49 . C48 . H481 . 119.5 no
C48 . C49 . C50 . 119.6(3) yes
C48 . C49 . H491 . 120.5 no
C50 . C49 . H491 . 119.9 no
C49 . C50 . C51 . 120.0(3) yes
C49 . C50 . H501 . 119.4 no
C51 . C50 . H501 . 120.7 no
C50 . C51 . C52 . 120.7(3) yes
C50 . C51 . H511 . 120.4 no
C52 . C51 . H511 . 118.9 no
C47 . C52 . C51 . 120.2(3) yes
C47 . C52 . H521 . 120.1 no
C51 . C52 . H521 . 119.7 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
C42 . H421 . O1 . 133.48 0.957 2.574 3.306(4) yes
C42 . H421 . C1 . 131.50 0.957 2.459 3.176(4) yes


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.500 156 34 ' '
2 0.375 0.883 0.976 7 0 ' '
3 0.625 0.117 0.024 7 0 ' '
_platon_squeeze_details          
;
;

