# 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_mb12(JasRedo)
_database_code_depnum_ccdc_archive 'CCDC 1034357'
_audit_update_record             
;
2014-11-15 deposited with the CCDC.	2019-09-16 downloaded from the CCDC.
;
_audit_creation_date             13-09-24
_audit_creation_method           CRYSTALS_ver_14.23

_oxford_structure_analysis_title 'mb12 in C2/c'
_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                   23.900(5)
_cell_length_b                   10.450(2)
_cell_length_c                   29.670(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.90(3)
_cell_angle_gamma                90
_cell_volume                     7251(3)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ru -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928
5.3787 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            8

# Given Formula = C43 H30.87 Cl1 O2 P2 Ru1 
# Dc =      1.43 Fooo =   3024.00 Mu =      6.31 M =    778.06
# Found Formula = C40 H31 Cl1 O2 P2 Ru1 
# Dc =      1.36 FOOO =   3024.00 Mu =      6.27 M =    742.15

_chemical_formula_sum            'C40 H31 Cl1 O2 P2 Ru1'
_chemical_formula_moiety         'C40 H31 Cl1 O2 P2 Ru1'
_chemical_compound_source        'Research School of Chemistry'
_chemical_formula_weight         742.15


_cell_measurement_reflns_used    0
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      25
_cell_measurement_temperature    200

_exptl_crystal_description       cube
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.090
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             3024
_exptl_absorpt_coefficient_mu    0.627

# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.045
0 1 0 0.090
0 -1 0 0.110
0 0 1 0.050
0 0 -1 0.070
0 -1 -4 0.078
0 -1 5 0.059
-9 -1 0 0.091
-5 1 0 0.085
-3 0 2 0.077
1 0 -2 0.059


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

# 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 0.750 0.250 0.000 191 21 ' '
2 0.250 0.250 0.500 191 21 ' '
3 0.750 -0.250 0.500 191 21 ' '
4 0.250 -0.250 1.000 191 21 ' '
5 0.000 0.059 0.750 13 0 ' '
6 0.500 0.440 0.250 13 0 ' '
7 0.500 0.559 0.750 13 0 ' '
8 1.000 0.940 0.250 13 0 ' '
_platon_squeeze_details          
;
;

# For a Kappa CCD, set Tmin to 1.0 and 
# Tmax to the ratio of max:min frame scales in scale_all.log 
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_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    'Ortep-3 for windows (Farrugia, 1997)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      200
_diffrn_reflns_number            58229
_reflns_number_total             6467
_diffrn_reflns_av_R_equivalents  0.084
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 6467 
# Theoretical number of reflections is about 12958 


_diffrn_reflns_theta_min         2.982
_diffrn_reflns_theta_max         25.130
_diffrn_measured_fraction_theta_max 0.996

_diffrn_reflns_theta_full        25.130
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_reflns_limit_h_min              -28
_reflns_limit_h_max              27
_reflns_limit_k_min              0
_reflns_limit_k_max              12
_reflns_limit_l_min              0
_reflns_limit_l_max              35

_oxford_diffrn_Wilson_B_factor   3.61
_oxford_diffrn_Wilson_scale      55.35

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

_refine_diff_density_min         -0.66
_refine_diff_density_max         1.28


# 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         6467
_refine_ls_number_restraints     80
_refine_ls_number_parameters     429
_oxford_refine_ls_R_factor_ref   0.0629
_refine_ls_wR_factor_ref         0.1480
_refine_ls_goodness_of_fit_ref   1.0134
_refine_ls_shift/su_max          0.0016370
_refine_ls_shift/su_mean         0.0000445


# The values computed from all data 
_oxford_reflns_number_all        6467
_refine_ls_R_factor_all          0.0629
_refine_ls_wR_factor_all         0.1480

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5415
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_gt          0.1390

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


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.09P)² +20.32P] 
 ,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
Cl1 Cl 0.39103(6) 0.64574(11) 0.60531(4) 0.0658 1.0000 Uani . . . . . .
O1 O 0.38180(17) 0.9269(4) 0.51748(11) 0.0785 1.0000 Uani . . . . . .
O2 O 0.48461(16) 1.1213(3) 0.63964(13) 0.0684 1.0000 Uani . . . . . .
P1 P 0.52136(5) 0.78830(10) 0.60191(3) 0.0471 1.0000 Uani . . . . . .
P2 P 0.34788(5) 0.92765(11) 0.64274(4) 0.0508 1.0000 Uani . . . . . .
Ru1 Ru 0.433025(14) 0.86174(3) 0.618583(10) 0.0454 1.0000 Uani . . . . . .
C1 C 0.4006(2) 0.9006(4) 0.55427(16) 0.0551 1.0000 Uani . . . . . .
C2 C 0.46448(19) 1.0234(5) 0.63064(14) 0.0539 1.0000 Uani . . . . . .
C5 C 0.4623(15) 0.8230(9) 0.6899(5) 0.0393 0.5000 Uani . U . . . .
C4 C 0.4847(8) 0.8357(19) 0.7254(6) 0.0703 0.5000 Uani . U . . . .
C3 C 0.4732(17) 0.8369(17) 0.6864(6) 0.0506 0.5000 Uani . U . . . .
C6 C 0.4934(9) 0.8810(16) 0.7261(4) 0.0595 0.5000 Uani . U . . . .
C11 C 0.57779(19) 0.9069(4) 0.61730(15) 0.0515 1.0000 Uani . . . . . .
C12 C 0.6183(2) 0.8992(5) 0.65758(17) 0.0688 1.0000 Uani . . . . . .
C13 C 0.6588(3) 0.9940(6) 0.66933(19) 0.0846 1.0000 Uani . . . . . .
C14 C 0.6597(3) 1.0977(6) 0.6409(2) 0.0853 1.0000 Uani . . . . . .
C15 C 0.6189(2) 1.1082(5) 0.60139(19) 0.0702 1.0000 Uani . . . . . .
C16 C 0.5780(2) 1.0155(4) 0.58976(16) 0.0610 1.0000 Uani . . . . . .
C21 C 0.5526(2) 0.6411(4) 0.62952(15) 0.0548 1.0000 Uani . . . . . .
C22 C 0.5242(2) 0.5662(5) 0.6563(2) 0.0774 1.0000 Uani . . . . . .
C23 C 0.5468(3) 0.4484(6) 0.6726(2) 0.0905 1.0000 Uani . . . . . .
C24 C 0.5966(3) 0.4064(6) 0.6639(2) 0.0863 1.0000 Uani . . . . . .
C25 C 0.6247(3) 0.4785(6) 0.6379(2) 0.0844 1.0000 Uani . . . . . .
C26 C 0.6032(2) 0.5969(5) 0.62026(17) 0.0717 1.0000 Uani . . . . . .
C31 C 0.52019(19) 0.7504(4) 0.54125(14) 0.0508 1.0000 Uani . . . . . .
C32 C 0.4743(2) 0.6817(5) 0.51716(16) 0.0614 1.0000 Uani . . . . . .
C33 C 0.4735(3) 0.6411(5) 0.47258(17) 0.0708 1.0000 Uani . . . . . .
C34 C 0.5180(3) 0.6698(6) 0.45180(17) 0.0783 1.0000 Uani . . . . . .
C35 C 0.5640(3) 0.7361(6) 0.47528(18) 0.0815 1.0000 Uani . . . . . .
C36 C 0.5651(2) 0.7783(5) 0.51991(16) 0.0674 1.0000 Uani . . . . . .
C41 C 0.3204(2) 0.8343(4) 0.68570(15) 0.0560 1.0000 Uani . . . . . .
C42 C 0.3453(3) 0.7248(6) 0.7056(2) 0.0786 1.0000 Uani . . . . . .
C43 C 0.3220(3) 0.6617(6) 0.7392(2) 0.0915 1.0000 Uani . . . . . .
C44 C 0.2744(3) 0.7064(6) 0.7515(2) 0.0837 1.0000 Uani . . . . . .
C45 C 0.2498(3) 0.8157(6) 0.73286(19) 0.0789 1.0000 Uani . . . . . .
C46 C 0.2724(2) 0.8797(5) 0.69988(18) 0.0677 1.0000 Uani . . . . . .
C51 C 0.36005(19) 1.0844(4) 0.67002(15) 0.0627 1.0000 Uani D . . . . .
C52 C 0.3827(2) 1.0919(6) 0.71661(18) 0.0899 1.0000 Uani D . . . . .
C53 C 0.4016(3) 1.2030(6) 0.7377(3) 0.1125 1.0000 Uani D . . . . .
C54 C 0.3982(3) 1.3122(7) 0.7144(3) 0.1102 1.0000 Uani D . . . . .
C55 C 0.3780(3) 1.3113(6) 0.6682(3) 0.1262 1.0000 Uani D . . . . .
C56 C 0.3591(3) 1.1970(5) 0.6449(2) 0.1106 1.0000 Uani D . . . . .
C61 C 0.28432(19) 0.9361(4) 0.59648(16) 0.0611 1.0000 Uani D U . . . .
C62 C 0.2515(3) 1.0405(6) 0.5846(3) 0.1300 1.0000 Uani D U . . . .
C63 C 0.2054(4) 1.0365(8) 0.5490(3) 0.1559 1.0000 Uani D U . . . .
C64 C 0.1885(3) 0.9288(7) 0.5252(3) 0.1196 1.0000 Uani D U . . . .
C65 C 0.2157(3) 0.8218(7) 0.5413(2) 0.1159 1.0000 Uani D U . . . .
C66 C 0.2625(3) 0.8287(6) 0.5753(3) 0.1115 1.0000 Uani D U . . . .
H61 H 0.5045 0.9643 0.7204 0.0714 0.5000 Uiso . . . . . .
H121 H 0.6186 0.8289 0.6771 0.0828 1.0000 Uiso . . . . . .
H131 H 0.6857 0.9871 0.6967 0.1021 1.0000 Uiso . . . . . .
H141 H 0.6882 1.1602 0.6485 0.1025 1.0000 Uiso . . . . . .
H151 H 0.6188 1.1780 0.5829 0.0840 1.0000 Uiso . . . . . .
H161 H 0.5503 1.0259 0.5633 0.0728 1.0000 Uiso . . . . . .
H221 H 0.4897 0.5942 0.6636 0.0927 1.0000 Uiso . . . . . .
H231 H 0.5271 0.3983 0.6898 0.1093 1.0000 Uiso . . . . . .
H241 H 0.6116 0.3290 0.6754 0.1044 1.0000 Uiso . . . . . .
H251 H 0.6585 0.4508 0.6319 0.1021 1.0000 Uiso . . . . . .
H261 H 0.6229 0.6449 0.6025 0.0857 1.0000 Uiso . . . . . .
H321 H 0.4436 0.6623 0.5302 0.0738 1.0000 Uiso . . . . . .
H331 H 0.4429 0.5947 0.4571 0.0848 1.0000 Uiso . . . . . .
H341 H 0.5166 0.6443 0.4215 0.0942 1.0000 Uiso . . . . . .
H351 H 0.5945 0.7530 0.4617 0.0977 1.0000 Uiso . . . . . .
H361 H 0.5955 0.8246 0.5355 0.0808 1.0000 Uiso . . . . . .
H421 H 0.3781 0.6931 0.6976 0.0938 1.0000 Uiso . . . . . .
H431 H 0.3395 0.5895 0.7529 0.1099 1.0000 Uiso . . . . . .
H441 H 0.2578 0.6620 0.7725 0.0999 1.0000 Uiso . . . . . .
H451 H 0.2178 0.8472 0.7419 0.0952 1.0000 Uiso . . . . . .
H461 H 0.2552 0.9528 0.6873 0.0810 1.0000 Uiso . . . . . .
H521 H 0.3851 1.0171 0.7345 0.1081 1.0000 Uiso . . . . . .
H531 H 0.4178 1.2043 0.7693 0.1354 1.0000 Uiso . . . . . .
H541 H 0.4094 1.3883 0.7297 0.1321 1.0000 Uiso . . . . . .
H551 H 0.3762 1.3872 0.6520 0.1520 1.0000 Uiso . . . . . .
H561 H 0.3462 1.1968 0.6129 0.1326 1.0000 Uiso . . . . . .
H621 H 0.2614 1.1167 0.6008 0.1637 1.0000 Uiso . . . . . .
H631 H 0.1861 1.1115 0.5399 0.2099 1.0000 Uiso . . . . . .
H641 H 0.1584 0.9280 0.4996 0.1449 1.0000 Uiso . . . . . .
H651 H 0.2022 0.7442 0.5291 0.1403 1.0000 Uiso . . . . . .
H661 H 0.2813 0.7539 0.5848 0.1369 1.0000 Uiso . . . . . .
H51 H 0.4592 0.7351 0.6967 0.0492 0.5000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.14622(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
Cl1 . Ru1 . 2.4687(13) yes
O1 . C1 . 1.125(5) yes
O2 . C2 . 1.138(5) yes
P1 . Ru1 . 2.3919(12) yes
P1 . C11 . 1.819(4) yes
P1 . C21 . 1.828(4) yes
P1 . C31 . 1.838(4) yes
P2 . Ru1 . 2.3939(13) yes
P2 . C41 . 1.831(5) yes
P2 . C51 . 1.824(5) yes
P2 . C61 . 1.827(4) yes
Ru1 . C1 . 1.949(5) yes
Ru1 . C2 . 1.854(5) yes
Ru1 . C5 . 2.127(16) yes
Ru1 . C3 . 2.06(2) yes
C5 . C6 . 1.32(2) yes
C5 . H51 . 0.947 no
C5 . C3 . 0.33(6) yes
C4 . C6 6_656 1.505(15) yes
C4 . C3 . 1.13(2) yes
C6 . H61 . 0.935 no
C11 . C12 . 1.377(6) yes
C11 . C16 . 1.399(6) yes
C12 . C13 . 1.377(7) yes
C12 . H121 . 0.934 no
C13 . C14 . 1.376(8) yes
C13 . H131 . 0.930 no
C14 . C15 . 1.365(8) yes
C14 . H141 . 0.938 no
C15 . C16 . 1.369(7) yes
C15 . H151 . 0.912 no
C16 . H161 . 0.924 no
C21 . C22 . 1.388(7) yes
C21 . C26 . 1.375(7) yes
C22 . C23 . 1.390(8) yes
C22 . H221 . 0.941 no
C23 . C24 . 1.343(9) yes
C23 . H231 . 0.926 no
C24 . C25 . 1.350(9) yes
C24 . H241 . 0.921 no
C25 . C26 . 1.399(8) yes
C25 . H251 . 0.909 no
C26 . H261 . 0.922 no
C31 . C32 . 1.380(6) yes
C31 . C36 . 1.384(7) yes
C32 . C33 . 1.385(7) yes
C32 . H321 . 0.920 no
C33 . C34 . 1.367(8) yes
C33 . H331 . 0.919 no
C34 . C35 . 1.363(8) yes
C34 . H341 . 0.933 no
C35 . C36 . 1.391(7) yes
C35 . H351 . 0.920 no
C36 . H361 . 0.916 no
C41 . C42 . 1.367(7) yes
C41 . C46 . 1.384(7) yes
C42 . C43 . 1.405(8) yes
C42 . H421 . 0.925 no
C43 . C44 . 1.347(9) yes
C43 . H431 . 0.916 no
C44 . C45 . 1.349(9) yes
C44 . H441 . 0.929 no
C45 . C46 . 1.383(7) yes
C45 . H451 . 0.921 no
C46 . H461 . 0.911 no
C51 . C52 . 1.379(5) yes
C51 . C56 . 1.390(5) yes
C52 . C53 . 1.352(5) yes
C52 . H521 . 0.940 no
C53 . C54 . 1.327(6) yes
C53 . H531 . 0.938 no
C54 . C55 . 1.357(6) yes
C54 . H541 . 0.928 no
C55 . C56 . 1.407(6) yes
C55 . H551 . 0.923 no
C56 . H561 . 0.936 no
C61 . C62 . 1.347(3) yes
C61 . C66 . 1.339(3) yes
C62 . C63 . 1.361(3) yes
C62 . H621 . 0.934 no
C63 . C64 . 1.346(3) yes
C63 . H631 . 0.921 no
C64 . C65 . 1.331(3) yes
C64 . H641 . 0.932 no
C65 . C66 . 1.343(3) yes
C65 . H651 . 0.920 no
C66 . H661 . 0.917 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 . P1 . C11 . 111.70(15) yes
Ru1 . P1 . C21 . 118.28(16) yes
C11 . P1 . C21 . 104.3(2) yes
Ru1 . P1 . C31 . 115.84(14) yes
C11 . P1 . C31 . 104.7(2) yes
C21 . P1 . C31 . 100.4(2) yes
Ru1 . P2 . C41 . 120.31(16) yes
Ru1 . P2 . C51 . 108.89(14) yes
C41 . P2 . C51 . 102.5(2) yes
Ru1 . P2 . C61 . 114.54(15) yes
C41 . P2 . C61 . 100.7(2) yes
C51 . P2 . C61 . 108.8(2) yes
Cl1 . Ru1 . P2 . 88.17(5) yes
Cl1 . Ru1 . P1 . 91.19(5) yes
P2 . Ru1 . P1 . 174.41(4) yes
Cl1 . Ru1 . C1 . 88.16(14) yes
P2 . Ru1 . C1 . 92.40(14) yes
P1 . Ru1 . C1 . 93.13(14) yes
Cl1 . Ru1 . C2 . 178.06(13) yes
P2 . Ru1 . C2 . 90.91(14) yes
P1 . Ru1 . C2 . 89.55(14) yes
C1 . Ru1 . C2 . 93.59(19) yes
Cl1 . Ru1 . C5 . 91.4(4) yes
P2 . Ru1 . C5 . 83.2(9) yes
P1 . Ru1 . C5 . 91.2(9) yes
C1 . Ru1 . C5 . 175.6(9) yes
C2 . Ru1 . C5 . 86.8(4) yes
Cl1 . Ru1 . C3 . 97.6(5) yes
P2 . Ru1 . C3 . 89.9(10) yes
P1 . Ru1 . C3 . 84.7(10) yes
C1 . Ru1 . C3 . 173.8(7) yes
C2 . Ru1 . C3 . 80.6(6) yes
C5 . Ru1 . C3 . 9.0(18) yes
Ru1 . C1 . O1 . 177.9(4) yes
O2 . C2 . Ru1 . 177.5(4) yes
Ru1 . C5 . C6 . 137.4(12) yes
Ru1 . C5 . H51 . 111.8 no
C6 . C5 . H51 . 109.2 no
Ru1 . C5 . C3 . 74(6) yes
C6 . C5 . C3 . 73(6) yes
H51 . C5 . C3 . 126.0 no
C6 6_656 C4 . C3 . 160(2) yes
Ru1 . C3 . C4 . 165(3) yes
Ru1 . C3 . C5 . 97(8) yes
C4 . C3 . C5 . 73(5) yes
C4 6_656 C6 . C5 . 131.3(17) yes
C4 6_656 C6 . H61 . 114.2 no
C5 . C6 . H61 . 114.5 no
P1 . C11 . C12 . 122.0(4) yes
P1 . C11 . C16 . 119.9(3) yes
C12 . C11 . C16 . 117.8(4) yes
C11 . C12 . C13 . 120.6(5) yes
C11 . C12 . H121 . 119.8 no
C13 . C12 . H121 . 119.7 no
C12 . C13 . C14 . 120.7(5) yes
C12 . C13 . H131 . 119.2 no
C14 . C13 . H131 . 120.1 no
C13 . C14 . C15 . 119.4(5) yes
C13 . C14 . H141 . 120.2 no
C15 . C14 . H141 . 120.4 no
C14 . C15 . C16 . 120.3(5) yes
C14 . C15 . H151 . 119.6 no
C16 . C15 . H151 . 120.1 no
C11 . C16 . C15 . 121.1(4) yes
C11 . C16 . H161 . 120.1 no
C15 . C16 . H161 . 118.8 no
P1 . C21 . C22 . 121.9(4) yes
P1 . C21 . C26 . 119.2(4) yes
C22 . C21 . C26 . 118.6(4) yes
C21 . C22 . C23 . 119.9(5) yes
C21 . C22 . H221 . 120.7 no
C23 . C22 . H221 . 119.4 no
C22 . C23 . C24 . 121.2(6) yes
C22 . C23 . H231 . 119.2 no
C24 . C23 . H231 . 119.6 no
C23 . C24 . C25 . 119.4(5) yes
C23 . C24 . H241 . 120.4 no
C25 . C24 . H241 . 120.1 no
C24 . C25 . C26 . 121.4(6) yes
C24 . C25 . H251 . 120.0 no
C26 . C25 . H251 . 118.7 no
C25 . C26 . C21 . 119.5(5) yes
C25 . C26 . H261 . 120.3 no
C21 . C26 . H261 . 120.2 no
P1 . C31 . C32 . 118.0(3) yes
P1 . C31 . C36 . 123.1(3) yes
C32 . C31 . C36 . 118.7(4) yes
C31 . C32 . C33 . 120.4(5) yes
C31 . C32 . H321 . 120.9 no
C33 . C32 . H321 . 118.7 no
C32 . C33 . C34 . 120.3(5) yes
C32 . C33 . H331 . 119.4 no
C34 . C33 . H331 . 120.3 no
C33 . C34 . C35 . 120.0(5) yes
C33 . C34 . H341 . 119.8 no
C35 . C34 . H341 . 120.2 no
C34 . C35 . C36 . 120.2(5) yes
C34 . C35 . H351 . 120.1 no
C36 . C35 . H351 . 119.7 no
C35 . C36 . C31 . 120.3(5) yes
C35 . C36 . H361 . 120.3 no
C31 . C36 . H361 . 119.4 no
P2 . C41 . C42 . 124.0(4) yes
P2 . C41 . C46 . 117.9(4) yes
C42 . C41 . C46 . 118.1(5) yes
C41 . C42 . C43 . 119.9(6) yes
C41 . C42 . H421 . 120.5 no
C43 . C42 . H421 . 119.6 no
C42 . C43 . C44 . 120.6(6) yes
C42 . C43 . H431 . 119.3 no
C44 . C43 . H431 . 120.1 no
C43 . C44 . C45 . 120.3(5) yes
C43 . C44 . H441 . 120.5 no
C45 . C44 . H441 . 119.3 no
C44 . C45 . C46 . 119.8(6) yes
C44 . C45 . H451 . 120.0 no
C46 . C45 . H451 . 120.2 no
C41 . C46 . C45 . 121.2(5) yes
C41 . C46 . H461 . 119.7 no
C45 . C46 . H461 . 119.1 no
P2 . C51 . C52 . 119.3(4) yes
P2 . C51 . C56 . 122.6(4) yes
C52 . C51 . C56 . 116.7(5) yes
C51 . C52 . C53 . 122.5(6) yes
C51 . C52 . H521 . 119.0 no
C53 . C52 . H521 . 118.5 no
C52 . C53 . C54 . 121.3(7) yes
C52 . C53 . H531 . 120.3 no
C54 . C53 . H531 . 118.4 no
C53 . C54 . C55 . 119.4(7) yes
C53 . C54 . H541 . 120.1 no
C55 . C54 . H541 . 120.5 no
C54 . C55 . C56 . 120.9(7) yes
C54 . C55 . H551 . 119.2 no
C56 . C55 . H551 . 120.0 no
C55 . C56 . C51 . 119.2(6) yes
C55 . C56 . H561 . 120.3 no
C51 . C56 . H561 . 120.5 no
P2 . C61 . C62 . 125.7(4) yes
P2 . C61 . C66 . 119.7(4) yes
C62 . C61 . C66 . 114.0(5) yes
C61 . C62 . C63 . 120.8(6) yes
C61 . C62 . H621 . 118.9 no
C63 . C62 . H621 . 120.2 no
C62 . C63 . C64 . 122.7(7) yes
C62 . C63 . H631 . 118.6 no
C64 . C63 . H631 . 118.6 no
C63 . C64 . C65 . 116.3(6) yes
C63 . C64 . H641 . 122.2 no
C65 . C64 . H641 . 121.5 no
C64 . C65 . C66 . 119.6(6) yes
C64 . C65 . H651 . 119.5 no
C66 . C65 . H651 . 120.9 no
C65 . C66 . C61 . 125.5(6) yes
C65 . C66 . H661 . 117.8 no
C61 . C66 . H661 . 116.7 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 . C5 . 125.1(6) 0.925 2.477 3.102(10) yes
C62 . H621 . C56 . 130.00 0.934 2.570 3.253(10) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 24/09/13 at 16:13:19
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
REM CONT CL(1, U'S) UNTIL C(2) 
REM CONT C(3, U[ISO]) C(4, U[ISO]) C(5, U[ISO]) C(6, U[ISO]) 
REM CONT C(11, U'S) UNTIL C(66) 
REM 
REM CONT CL(1, U'S) UNTIL O(2) 
REM CONT O(101, U[ISO]) 
REM CONT P(1, U'S) UNTIL C(66) 
REM CONT C(101, U[ISO]) UNTIL C(102) 
REM CONT O(101, OCC) C(101, OCC) C(102, OCC) 
REM 
FIX C(3, U[33]) 
FIX C(5, U[33]) 
FIX C(3, U[22]) 
FIX C(4, U[23]) 
REM FIX C(5,U[33]) 
REM FIX C(4,U[23]) 
REM FIX C(4, Z) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 24/09/13 at 16:13:19
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
U(IJ) 0.0, 0.02 = C(3) TO C(5) 
U(IJ) 0.0, 0.01 = C(4) TO C(6) 
REM 
REM ANGLE 170.0, 5. = C(3) TO C(4) TO C(6,-2,1,1,0,1) 
REM 
REM LIMIT C(5, U[33]) 
REM LIMIT C(3, U[33]) 
REM LIMIT C(3, U[22]) 
REM LIMIT C(4, U[23]) 
LIMIT C(3, Z) 
LIMIT C(4, X) 
LIMIT C(5, Y) 
REM 
PLANAR C(51) UNTIL C(56) 
DIST 0.0, 0.01 = MEAN C(51) TO C(52), C(52) TO C(53) 
DIST 0.0, 0.01 = MEAN C(52) TO C(53), C(53) TO C(54) 
DIST 0.0, 0.01 = MEAN C(53) TO C(54), C(54) TO C(55) 
DIST 0.0, 0.01 = MEAN C(54) TO C(55), C(55) TO C(56) 
DIST 0.0, 0.01 = MEAN C(55) TO C(56), C(56) TO C(51) 
DIST 0.0, 0.01 = MEAN C(56) TO C(51), C(51) TO C(52) 
REM 
U(IJ) 0.0, 0.02 = C(61) TO C(62) 
U(IJ) 0.0, 0.02 = C(62) TO C(63) 
U(IJ) 0.0, 0.02 = C(63) TO C(64) 
U(IJ) 0.0, 0.02 = C(64) TO C(65) 
U(IJ) 0.0, 0.02 = C(65) TO C(66) 
U(IJ) 0.0, 0.02 = C(66) TO C(61) 
REM 
REM PLANAR C(61) UNTIL C(66) 
DIST 0.0, 0.005 = MEAN C(61) TO C(62), C(62) TO C(63) 
DIST 0.0, 0.005 = MEAN C(62) TO C(63), C(63) TO C(64) 
DIST 0.0, 0.005 = MEAN C(63) TO C(64), C(64) TO C(65) 
DIST 0.0, 0.005 = MEAN C(64) TO C(65), C(65) TO C(66) 
DIST 0.0, 0.005 = MEAN C(65) TO C(66), C(66) TO C(61) 
DIST 0.0, 0.005 = MEAN C(66) TO C(61), C(61) TO C(62) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;



####################################################################### 
# 
# 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_mb4(JasRedo)
_database_code_depnum_ccdc_archive 'CCDC 1416071'
_audit_update_record             
;
2015-07-31 deposited with the CCDC.	2019-09-16 downloaded from the CCDC.
;
_audit_creation_date             15-07-31
_audit_creation_method           CRYSTALS_ver_14.40

_oxford_structure_analysis_title 'sir: ---- maxus'
_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                   12.434(5)
_cell_length_b                   13.181(5)
_cell_length_c                   17.570(5)
_cell_angle_alpha                80.940(5)
_cell_angle_beta                 71.440(5)
_cell_angle_gamma                83.977(5)
_cell_volume                     2691.1(17)

_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 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Si 0.0817 0.0704 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ru -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928
5.3787 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C108 H126 N2 O4 P4 Ru2 S4 Si4 
# Dc =      2.57 Fooo =   1008.00 Mu =     10.24 M =   2082.84
# Found Formula = C50 H55 N1 O1 P2 Ru1 S2 Si2 
# Dc =      1.20 FOOO =   1008.00 Mu =      5.06 M =    969.31

_chemical_formula_sum            'C50 H55 N1 O1 P2 Ru1 S2 Si2'
_chemical_formula_moiety         'C50 H55 N1 O1 P2 Ru1 S2 Si2'
_chemical_compound_source        'Research School of Chemistry'
_chemical_formula_weight         969.31


_cell_measurement_reflns_used    0
_cell_measurement_theta_min      2
_cell_measurement_theta_max      27
_cell_measurement_temperature    173

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_min          0.260
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_max          0.310

_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1008
_exptl_absorpt_coefficient_mu    0.506

# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.180
0 1 0 0.120
0 -1 0 0.190
0 0 1 0.130
0 0 -1 0.130
-1 -1 0 0.131
-6 0 5 0.092
-1 0 -3 0.112
-5 4 0 0.089
-2 0 -1 0.106


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

# 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 -0.082 0.415 0.242 159 17 ' '
2 0.082 0.585 0.757 158 17 ' '
3 0.167 0.200 0.452 7 1 ' '
4 0.500 1.000 0.500 41 4 ' '
5 0.833 0.800 0.548 7 1 ' '
_platon_squeeze_details          
;
;

_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_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      173
_diffrn_reflns_number            23261
_reflns_number_total             12238
_diffrn_reflns_av_R_equivalents  0.078
# Number of reflections without Friedels Law is 23261 
# Number of reflections with Friedels Law is 12238 
# Theoretical number of reflections is about 12336 


_diffrn_reflns_theta_min         2.912
_diffrn_reflns_theta_max         27.475
_diffrn_measured_fraction_theta_max 0.992

_diffrn_reflns_theta_full        26.101
_diffrn_measured_fraction_theta_full 0.994


_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       22
_reflns_limit_h_min              -15
_reflns_limit_h_max              16
_reflns_limit_k_min              -16
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              22

_oxford_diffrn_Wilson_B_factor   2.83
_oxford_diffrn_Wilson_scale      8.35

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

_refine_diff_density_min         -1.59
_refine_diff_density_max         2.84


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


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_refine_ls_number_reflns         12202
_refine_ls_number_restraints     43
_refine_ls_number_parameters     521
_oxford_refine_ls_R_factor_ref   0.0734
_refine_ls_wR_factor_ref         0.1924
_refine_ls_goodness_of_fit_ref   0.9931
_refine_ls_shift/su_max          0.0009162
_refine_ls_shift/su_mean         0.0000278


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        12209
_refine_ls_R_factor_all          0.0735
_refine_ls_wR_factor_all         0.1925

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                10547
_refine_ls_R_factor_gt           0.0654
_refine_ls_wR_factor_gt          0.1842

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


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 48.0 73.0 37.0 9.95 
;

# 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
N1 N 0.5123(4) 0.4809(3) 0.3247(3) 0.0579 1.0000 Uani . . . . . .
O1 O 0.5277(3) 0.8787(3) 0.02083(18) 0.0533 1.0000 Uani . . . . . .
P1 P 0.65927(8) 0.83076(8) 0.19112(6) 0.0373 1.0000 Uani . . . . . .
P2 P 0.30282(8) 0.73283(8) 0.19110(6) 0.0373 1.0000 Uani . . . . . .
Ru1 Ru 0.47998(2) 0.78126(2) 0.193742(16) 0.0335 1.0000 Uani . . . . . .
S1 S 0.55319(9) 0.59829(8) 0.18133(6) 0.0441 1.0000 Uani . . . . . .
S2 S 0.44885(9) 0.68202(8) 0.33012(6) 0.0434 1.0000 Uani . . . . . .
Si1 Si 0.32590(12) 1.13279(10) 0.24492(9) 0.0529 1.0000 Uani . . . . . .
Si2 Si 0.2414(3) 0.8701(2) 0.50493(13) 0.1165 1.0000 Uani D . . . . .
C1 C 0.5060(4) 0.5752(3) 0.2846(3) 0.0421 1.0000 Uani . . . . . .
C2 C 0.4665(8) 0.4632(6) 0.4129(4) 0.0966 1.0000 Uani . . . . . .
C3 C 0.5570(7) 0.3917(4) 0.2816(4) 0.0848 1.0000 Uani . . . . . .
C4 C 0.5092(3) 0.8413(3) 0.0885(2) 0.0398 1.0000 Uani . . . . . .
C11 C 0.3920(6) 1.1584(5) 0.3210(5) 0.0778 1.0000 Uani . . . . . .
C12 C 0.1696(5) 1.1240(5) 0.2960(4) 0.0779 1.0000 Uani . . . . . .
C13 C 0.3499(8) 1.2412(5) 0.1607(5) 0.0923 1.0000 Uani . . . . . .
C14 C 0.3942(4) 1.0143(3) 0.1990(3) 0.0460 1.0000 Uani . . . . . .
C15 C 0.4028(3) 0.9187(3) 0.2386(2) 0.0401 1.0000 Uani . . . . . .
C16 C 0.3508(4) 0.9057(4) 0.3244(3) 0.0517 1.0000 Uani . . . . . .
C17 C 0.3085(6) 0.8890(5) 0.3969(3) 0.0744 1.0000 Uani . . . . . .
C18 C 0.3020(10) 0.7594(9) 0.5544(7) 0.1641 1.0000 Uani D . . . . .
C19 C 0.0815(13) 0.8234(11) 0.5184(9) 0.2075 1.0000 Uani D . . . . .
C20 C 0.2137(10) 0.9725(10) 0.5554(7) 0.1553 1.0000 Uani D . . . . .
C111 C 0.7061(4) 0.7794(4) 0.2799(3) 0.0548 1.0000 Uani . U . . . .
C112 C 0.8006(6) 0.7149(5) 0.2754(4) 0.0764 1.0000 Uani . U . . . .
C113 C 0.8311(7) 0.6785(6) 0.3461(5) 0.0965 1.0000 Uani . U . . . .
C114 C 0.7646(8) 0.7079(7) 0.4190(5) 0.1057 1.0000 Uani . U . . . .
C115 C 0.6689(7) 0.7722(7) 0.4249(4) 0.0924 1.0000 Uani . U . . . .
C116 C 0.6386(5) 0.8055(5) 0.3556(3) 0.0664 1.0000 Uani . U . . . .
C121 C 0.7810(3) 0.7991(3) 0.1052(3) 0.0444 1.0000 Uani . . . . . .
C122 C 0.7735(4) 0.7355(4) 0.0503(3) 0.0530 1.0000 Uani . . . . . .
C123 C 0.8667(5) 0.7145(4) -0.0145(4) 0.0655 1.0000 Uani . . . . . .
C124 C 0.9702(4) 0.7553(5) -0.0257(4) 0.0707 1.0000 Uani . . . . . .
C125 C 0.9794(4) 0.8187(5) 0.0254(4) 0.0677 1.0000 Uani . . . . . .
C126 C 0.8848(4) 0.8413(4) 0.0916(3) 0.0553 1.0000 Uani . . . . . .
C131 C 0.6780(3) 0.9694(3) 0.1809(3) 0.0401 1.0000 Uani . . . . . .
C132 C 0.7047(4) 1.0165(3) 0.2375(3) 0.0460 1.0000 Uani . . . . . .
C133 C 0.7231(5) 1.1210(4) 0.2235(3) 0.0565 1.0000 Uani . . . . . .
C134 C 0.7156(4) 1.1789(3) 0.1533(3) 0.0558 1.0000 Uani . . . . . .
C135 C 0.6883(5) 1.1338(4) 0.0967(3) 0.0551 1.0000 Uani . . . . . .
C136 C 0.6703(4) 1.0298(4) 0.1100(3) 0.0507 1.0000 Uani . . . . . .
C211 C 0.2349(4) 0.6340(4) 0.2734(3) 0.0515 1.0000 Uani . . . . . .
C212 C 0.1851(4) 0.6598(5) 0.3524(3) 0.0656 1.0000 Uani . . . . . .
C213 C 0.1368(5) 0.5815(7) 0.4149(4) 0.0874 1.0000 Uani . . . . . .
C214 C 0.1438(6) 0.4825(7) 0.4012(5) 0.0929 1.0000 Uani . . . . . .
C215 C 0.1978(6) 0.4542(5) 0.3226(5) 0.0811 1.0000 Uani . . . . . .
C216 C 0.2416(5) 0.5323(4) 0.2606(4) 0.0642 1.0000 Uani . . . . . .
C221 C 0.3037(4) 0.6743(3) 0.1022(2) 0.0418 1.0000 Uani . . . . . .
C222 C 0.4039(4) 0.6440(3) 0.0447(3) 0.0447 1.0000 Uani . . . . . .
C223 C 0.3980(5) 0.5944(4) -0.0184(3) 0.0529 1.0000 Uani . . . . . .
C224 C 0.2960(5) 0.5739(4) -0.0241(3) 0.0598 1.0000 Uani . . . . . .
C225 C 0.1956(5) 0.6059(4) 0.0306(4) 0.0624 1.0000 Uani . . . . . .
C226 C 0.1996(4) 0.6564(4) 0.0932(3) 0.0539 1.0000 Uani . . . . . .
C231 C 0.1934(4) 0.8372(3) 0.1888(3) 0.0442 1.0000 Uani . . . . . .
C232 C 0.2238(4) 0.9173(4) 0.1246(3) 0.0495 1.0000 Uani . . . . . .
C233 C 0.1455(5) 0.9987(4) 0.1154(4) 0.0615 1.0000 Uani . . . . . .
C234 C 0.0374(5) 1.0010(4) 0.1706(4) 0.0655 1.0000 Uani . . . . . .
C235 C 0.0071(4) 0.9232(5) 0.2340(4) 0.0650 1.0000 Uani . . . . . .
C236 C 0.0846(4) 0.8400(4) 0.2428(3) 0.0542 1.0000 Uani . . . . . .
H21 H 0.4778 0.3927 0.4317 0.1173 1.0000 Uiso . . . . . .
H22 H 0.5042 0.5038 0.4359 0.1173 1.0000 Uiso . . . . . .
H23 H 0.3874 0.4826 0.4291 0.1173 1.0000 Uiso . . . . . .
H31 H 0.5548 0.3315 0.3196 0.1019 1.0000 Uiso . . . . . .
H32 H 0.6328 0.4015 0.2484 0.1019 1.0000 Uiso . . . . . .
H33 H 0.5113 0.3840 0.2486 0.1019 1.0000 Uiso . . . . . .
H111 H 0.3565 1.2191 0.3433 0.0930 1.0000 Uiso . . . . . .
H112 H 0.4709 1.1682 0.2950 0.0930 1.0000 Uiso . . . . . .
H113 H 0.3832 1.1020 0.3625 0.0930 1.0000 Uiso . . . . . .
H121 H 0.1569 1.0686 0.3390 0.0931 1.0000 Uiso . . . . . .
H122 H 0.1386 1.1865 0.3169 0.0931 1.0000 Uiso . . . . . .
H123 H 0.1341 1.1122 0.2579 0.0931 1.0000 Uiso . . . . . .
H131 H 0.4299 1.2459 0.1346 0.1103 1.0000 Uiso . . . . . .
H132 H 0.3195 1.3037 0.1816 0.1103 1.0000 Uiso . . . . . .
H133 H 0.3149 1.2295 0.1226 0.1103 1.0000 Uiso . . . . . .
H141 H 0.4263 1.0219 0.1416 0.0551 1.0000 Uiso . . . . . .
H181 H 0.2669 0.7528 0.6107 0.1998 1.0000 Uiso . . . . . .
H182 H 0.3829 0.7700 0.5442 0.1998 1.0000 Uiso . . . . . .
H183 H 0.2978 0.6998 0.5331 0.1998 1.0000 Uiso . . . . . .
H191 H 0.0426 0.8099 0.5754 0.2486 1.0000 Uiso . . . . . .
H192 H 0.0433 0.8728 0.4928 0.2486 1.0000 Uiso . . . . . .
H193 H 0.0918 0.7594 0.4964 0.2486 1.0000 Uiso . . . . . .
H201 H 0.1780 0.9524 0.6107 0.1862 1.0000 Uiso . . . . . .
H202 H 0.2822 1.0040 0.5474 0.1862 1.0000 Uiso . . . . . .
H203 H 0.1639 1.0215 0.5340 0.1862 1.0000 Uiso . . . . . .
H1121 H 0.8459 0.6939 0.2249 0.0917 1.0000 Uiso . . . . . .
H1131 H 0.8963 0.6345 0.3439 0.1155 1.0000 Uiso . . . . . .
H1141 H 0.7852 0.6830 0.4666 0.1260 1.0000 Uiso . . . . . .
H1151 H 0.6250 0.7931 0.4752 0.1107 1.0000 Uiso . . . . . .
H1161 H 0.5704 0.8475 0.3593 0.0796 1.0000 Uiso . . . . . .
H1221 H 0.7034 0.7065 0.0578 0.0634 1.0000 Uiso . . . . . .
H1231 H 0.8601 0.6716 -0.0511 0.0783 1.0000 Uiso . . . . . .
H1241 H 1.0344 0.7394 -0.0696 0.0849 1.0000 Uiso . . . . . .
H1251 H 1.0496 0.8484 0.0165 0.0806 1.0000 Uiso . . . . . .
H1261 H 0.8921 0.8853 0.1274 0.0658 1.0000 Uiso . . . . . .
H1321 H 0.7104 0.9768 0.2863 0.0551 1.0000 Uiso . . . . . .
H1331 H 0.7410 1.1522 0.2627 0.0680 1.0000 Uiso . . . . . .
H1341 H 0.7290 1.2502 0.1436 0.0669 1.0000 Uiso . . . . . .
H1351 H 0.6817 1.1743 0.0485 0.0662 1.0000 Uiso . . . . . .
H1361 H 0.6522 0.9991 0.0705 0.0607 1.0000 Uiso . . . . . .
H2121 H 0.1837 0.7283 0.3632 0.0787 1.0000 Uiso . . . . . .
H2131 H 0.0986 0.5982 0.4677 0.1059 1.0000 Uiso . . . . . .
H2141 H 0.1116 0.4311 0.4448 0.1103 1.0000 Uiso . . . . . .
H2151 H 0.2049 0.3846 0.3132 0.0981 1.0000 Uiso . . . . . .
H2161 H 0.2773 0.5153 0.2073 0.0769 1.0000 Uiso . . . . . .
H2221 H 0.4756 0.6571 0.0485 0.0534 1.0000 Uiso . . . . . .
H2231 H 0.4662 0.5745 -0.0577 0.0633 1.0000 Uiso . . . . . .
H2241 H 0.2932 0.5375 -0.0659 0.0719 1.0000 Uiso . . . . . .
H2251 H 0.1246 0.5933 0.0255 0.0747 1.0000 Uiso . . . . . .
H2261 H 0.1307 0.6794 0.1302 0.0641 1.0000 Uiso . . . . . .
H2321 H 0.2982 0.9162 0.0871 0.0592 1.0000 Uiso . . . . . .
H2331 H 0.1663 1.0523 0.0716 0.0738 1.0000 Uiso . . . . . .
H2341 H -0.0155 1.0569 0.1646 0.0780 1.0000 Uiso . . . . . .
H2351 H -0.0669 0.9255 0.2718 0.0779 1.0000 Uiso . . . . . .
H2361 H 0.0623 0.7857 0.2858 0.0649 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.5478(11)
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
N1 . C1 . 1.336(5) yes
N1 . C2 . 1.461(8) yes
N1 . C3 . 1.462(8) yes
O1 . C4 . 1.173(5) yes
P1 . Ru1 . 2.3723(13) yes
P1 . C111 . 1.841(4) yes
P1 . C121 . 1.832(4) yes
P1 . C131 . 1.840(4) yes
P2 . Ru1 . 2.3732(13) yes
P2 . C211 . 1.833(5) yes
P2 . C221 . 1.844(4) yes
P2 . C231 . 1.836(4) yes
Ru1 . S1 . 2.5042(13) yes
Ru1 . S2 . 2.4761(12) yes
Ru1 . C4 . 1.829(4) yes
Ru1 . C15 . 2.104(4) yes
S1 . C1 . 1.708(4) yes
S2 . C1 . 1.706(4) yes
Si1 . C11 . 1.865(7) yes
Si1 . C12 . 1.870(6) yes
Si1 . C13 . 1.861(7) yes
Si1 . C14 . 1.870(4) yes
Si2 . C17 . 1.802(6) yes
Si2 . C18 . 1.800(12) yes
Si2 . C19 . 2.075(17) yes
Si2 . C20 . 1.676(12) yes
C2 . H21 . 0.947 no
C2 . H22 . 0.954 no
C2 . H23 . 0.952 no
C3 . H31 . 0.950 no
C3 . H32 . 0.947 no
C3 . H33 . 0.954 no
C11 . H111 . 0.951 no
C11 . H112 . 0.954 no
C11 . H113 . 0.945 no
C12 . H121 . 0.951 no
C12 . H122 . 0.949 no
C12 . H123 . 0.951 no
C13 . H131 . 0.958 no
C13 . H132 . 0.948 no
C13 . H133 . 0.946 no
C14 . C15 . 1.350(6) yes
C14 . H141 . 0.951 no
C15 . C16 . 1.430(6) yes
C16 . C17 . 1.207(7) yes
C18 . H181 . 0.940 no
C18 . H182 . 0.985 no
C18 . H183 . 0.935 no
C19 . H191 . 0.960 no
C19 . H192 . 0.911 no
C19 . H193 . 0.962 no
C20 . H201 . 0.938 no
C20 . H202 . 0.948 no
C20 . H203 . 0.964 no
C111 . C112 . 1.365(8) yes
C111 . C116 . 1.402(8) yes
C112 . C113 . 1.410(9) yes
C112 . H1121 . 0.953 no
C113 . C114 . 1.375(13) yes
C113 . H1131 . 0.941 no
C114 . C115 . 1.373(13) yes
C114 . H1141 . 0.952 no
C115 . C116 . 1.381(8) yes
C115 . H1151 . 0.945 no
C116 . H1161 . 0.952 no
C121 . C122 . 1.403(7) yes
C121 . C126 . 1.394(6) yes
C122 . C123 . 1.382(7) yes
C122 . H1221 . 0.951 no
C123 . C124 . 1.390(9) yes
C123 . H1231 . 0.948 no
C124 . C125 . 1.357(9) yes
C124 . H1241 . 0.949 no
C125 . C126 . 1.410(7) yes
C125 . H1251 . 0.952 no
C126 . H1261 . 0.950 no
C131 . C132 . 1.390(6) yes
C131 . C136 . 1.393(6) yes
C132 . C133 . 1.391(6) yes
C132 . H1321 . 0.950 no
C133 . C134 . 1.369(7) yes
C133 . H1331 . 0.948 no
C134 . C135 . 1.379(7) yes
C134 . H1341 . 0.951 no
C135 . C136 . 1.385(6) yes
C135 . H1351 . 0.949 no
C136 . H1361 . 0.950 no
C211 . C212 . 1.408(7) yes
C211 . C216 . 1.384(8) yes
C212 . C213 . 1.408(9) yes
C212 . H2121 . 0.948 no
C213 . C214 . 1.353(12) yes
C213 . H2131 . 0.947 no
C214 . C215 . 1.420(12) yes
C214 . H2141 . 0.951 no
C215 . C216 . 1.390(8) yes
C215 . H2151 . 0.948 no
C216 . H2161 . 0.951 no
C221 . C222 . 1.398(6) yes
C221 . C226 . 1.401(6) yes
C222 . C223 . 1.397(6) yes
C222 . H2221 . 0.950 no
C223 . C224 . 1.361(8) yes
C223 . H2231 . 0.950 no
C224 . C225 . 1.384(8) yes
C224 . H2241 . 0.950 no
C225 . C226 . 1.388(6) yes
C225 . H2251 . 0.949 no
C226 . H2261 . 0.949 no
C231 . C232 . 1.403(6) yes
C231 . C236 . 1.384(6) yes
C232 . C233 . 1.397(6) yes
C232 . H2321 . 0.950 no
C233 . C234 . 1.386(8) yes
C233 . H2331 . 0.948 no
C234 . C235 . 1.373(9) yes
C234 . H2341 . 0.952 no
C235 . C236 . 1.405(7) yes
C235 . H2351 . 0.949 no
C236 . H2361 . 0.947 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
C1 . N1 . C2 . 120.5(5) yes
C1 . N1 . C3 . 121.2(4) yes
C2 . N1 . C3 . 118.1(5) yes
Ru1 . P1 . C111 . 116.18(16) yes
Ru1 . P1 . C121 . 116.40(14) yes
C111 . P1 . C121 . 103.6(2) yes
Ru1 . P1 . C131 . 117.27(13) yes
C111 . P1 . C131 . 102.6(2) yes
C121 . P1 . C131 . 98.22(19) yes
Ru1 . P2 . C211 . 115.11(15) yes
Ru1 . P2 . C221 . 116.86(14) yes
C211 . P2 . C221 . 100.6(2) yes
Ru1 . P2 . C231 . 116.39(14) yes
C211 . P2 . C231 . 106.1(2) yes
C221 . P2 . C231 . 99.49(19) yes
P2 . Ru1 . P1 . 177.90(3) yes
P2 . Ru1 . S1 . 87.88(6) yes
P1 . Ru1 . S1 . 92.02(6) yes
P2 . Ru1 . S2 . 90.01(5) yes
P1 . Ru1 . S2 . 91.93(4) yes
S1 . Ru1 . S2 . 70.12(4) yes
P2 . Ru1 . C4 . 89.41(13) yes
P1 . Ru1 . C4 . 88.57(13) yes
S1 . Ru1 . C4 . 103.61(12) yes
S2 . Ru1 . C4 . 173.72(12) yes
P2 . Ru1 . C15 . 90.73(12) yes
P1 . Ru1 . C15 . 89.95(12) yes
S1 . Ru1 . C15 . 164.02(11) yes
S2 . Ru1 . C15 . 93.97(12) yes
C4 . Ru1 . C15 . 92.29(16) yes
Ru1 . S1 . C1 . 87.49(15) yes
Ru1 . S2 . C1 . 88.46(14) yes
C11 . Si1 . C12 . 108.1(3) yes
C11 . Si1 . C13 . 109.4(4) yes
C12 . Si1 . C13 . 109.1(4) yes
C11 . Si1 . C14 . 110.7(3) yes
C12 . Si1 . C14 . 112.7(2) yes
C13 . Si1 . C14 . 106.7(3) yes
C17 . Si2 . C18 . 112.6(4) yes
C17 . Si2 . C19 . 104.1(5) yes
C18 . Si2 . C19 . 101.9(5) yes
C17 . Si2 . C20 . 118.7(5) yes
C18 . Si2 . C20 . 113.5(5) yes
C19 . Si2 . C20 . 103.6(5) yes
S1 . C1 . S2 . 113.9(2) yes
S1 . C1 . N1 . 122.0(4) yes
S2 . C1 . N1 . 124.2(4) yes
N1 . C2 . H21 . 109.9 no
N1 . C2 . H22 . 109.4 no
H21 . C2 . H22 . 109.4 no
N1 . C2 . H23 . 109.6 no
H21 . C2 . H23 . 109.5 no
H22 . C2 . H23 . 109.0 no
N1 . C3 . H31 . 109.5 no
N1 . C3 . H32 . 109.7 no
H31 . C3 . H32 . 109.7 no
N1 . C3 . H33 . 109.3 no
H31 . C3 . H33 . 109.2 no
H32 . C3 . H33 . 109.4 no
O1 . C4 . Ru1 . 179.2(3) yes
Si1 . C11 . H111 . 109.4 no
Si1 . C11 . H112 . 109.2 no
H111 . C11 . H112 . 109.1 no
Si1 . C11 . H113 . 109.7 no
H111 . C11 . H113 . 109.9 no
H112 . C11 . H113 . 109.6 no
Si1 . C12 . H121 . 109.4 no
Si1 . C12 . H122 . 109.5 no
H121 . C12 . H122 . 109.5 no
Si1 . C12 . H123 . 109.4 no
H121 . C12 . H123 . 109.4 no
H122 . C12 . H123 . 109.5 no
Si1 . C13 . H131 . 109.2 no
Si1 . C13 . H132 . 109.7 no
H131 . C13 . H132 . 108.9 no
Si1 . C13 . H133 . 109.8 no
H131 . C13 . H133 . 109.2 no
H132 . C13 . H133 . 110.0 no
Si1 . C14 . C15 . 126.9(3) yes
Si1 . C14 . H141 . 116.7 no
C15 . C14 . H141 . 116.4 no
Ru1 . C15 . C14 . 130.2(3) yes
Ru1 . C15 . C16 . 113.0(3) yes
C14 . C15 . C16 . 116.8(4) yes
C15 . C16 . C17 . 176.4(5) yes
Si2 . C17 . C16 . 177.1(5) yes
Si2 . C18 . H181 . 110.6 no
Si2 . C18 . H182 . 108.2 no
H181 . C18 . H182 . 107.4 no
Si2 . C18 . H183 . 111.0 no
H181 . C18 . H183 . 111.7 no
H182 . C18 . H183 . 107.8 no
Si2 . C19 . H191 . 107.6 no
Si2 . C19 . H192 . 110.1 no
H191 . C19 . H192 . 112.0 no
Si2 . C19 . H193 . 107.5 no
H191 . C19 . H193 . 107.6 no
H192 . C19 . H193 . 111.9 no
Si2 . C20 . H201 . 110.2 no
Si2 . C20 . H202 . 109.6 no
H201 . C20 . H202 . 110.6 no
Si2 . C20 . H203 . 108.7 no
H201 . C20 . H203 . 109.2 no
H202 . C20 . H203 . 108.4 no
P1 . C111 . C112 . 123.1(5) yes
P1 . C111 . C116 . 117.8(4) yes
C112 . C111 . C116 . 119.0(5) yes
C111 . C112 . C113 . 119.9(7) yes
C111 . C112 . H1121 . 120.3 no
C113 . C112 . H1121 . 119.8 no
C112 . C113 . C114 . 119.6(7) yes
C112 . C113 . H1131 . 120.8 no
C114 . C113 . H1131 . 119.6 no
C113 . C114 . C115 . 121.5(6) yes
C113 . C114 . H1141 . 119.4 no
C115 . C114 . H1141 . 119.1 no
C114 . C115 . C116 . 118.4(8) yes
C114 . C115 . H1151 . 120.6 no
C116 . C115 . H1151 . 121.0 no
C111 . C116 . C115 . 121.6(7) yes
C111 . C116 . H1161 . 119.3 no
C115 . C116 . H1161 . 119.1 no
P1 . C121 . C122 . 122.4(3) yes
P1 . C121 . C126 . 119.6(4) yes
C122 . C121 . C126 . 117.9(4) yes
C121 . C122 . C123 . 120.8(5) yes
C121 . C122 . H1221 . 119.6 no
C123 . C122 . H1221 . 119.6 no
C122 . C123 . C124 . 120.3(5) yes
C122 . C123 . H1231 . 119.7 no
C124 . C123 . H1231 . 120.0 no
C123 . C124 . C125 . 120.2(5) yes
C123 . C124 . H1241 . 120.0 no
C125 . C124 . H1241 . 119.8 no
C124 . C125 . C126 . 120.1(5) yes
C124 . C125 . H1251 . 120.1 no
C126 . C125 . H1251 . 119.8 no
C125 . C126 . C121 . 120.6(5) yes
C125 . C126 . H1261 . 119.6 no
C121 . C126 . H1261 . 119.7 no
P1 . C131 . C132 . 124.1(3) yes
P1 . C131 . C136 . 117.6(3) yes
C132 . C131 . C136 . 118.2(4) yes
C131 . C132 . C133 . 120.7(4) yes
C131 . C132 . H1321 . 119.7 no
C133 . C132 . H1321 . 119.7 no
C132 . C133 . C134 . 120.2(4) yes
C132 . C133 . H1331 . 119.8 no
C134 . C133 . H1331 . 120.0 no
C133 . C134 . C135 . 120.0(4) yes
C133 . C134 . H1341 . 120.0 no
C135 . C134 . H1341 . 120.0 no
C134 . C135 . C136 . 120.1(4) yes
C134 . C135 . H1351 . 119.9 no
C136 . C135 . H1351 . 119.9 no
C131 . C136 . C135 . 120.8(4) yes
C131 . C136 . H1361 . 119.6 no
C135 . C136 . H1361 . 119.7 no
P2 . C211 . C212 . 119.6(4) yes
P2 . C211 . C216 . 120.7(4) yes
C212 . C211 . C216 . 119.3(5) yes
C211 . C212 . C213 . 118.3(6) yes
C211 . C212 . H2121 . 120.8 no
C213 . C212 . H2121 . 120.9 no
C212 . C213 . C214 . 121.5(7) yes
C212 . C213 . H2131 . 119.6 no
C214 . C213 . H2131 . 119.0 no
C213 . C214 . C215 . 121.0(6) yes
C213 . C214 . H2141 . 119.6 no
C215 . C214 . H2141 . 119.4 no
C214 . C215 . C216 . 117.3(6) yes
C214 . C215 . H2151 . 121.2 no
C216 . C215 . H2151 . 121.4 no
C215 . C216 . C211 . 122.4(6) yes
C215 . C216 . H2161 . 118.8 no
C211 . C216 . H2161 . 118.8 no
P2 . C221 . C222 . 122.8(3) yes
P2 . C221 . C226 . 118.7(3) yes
C222 . C221 . C226 . 118.5(4) yes
C221 . C222 . C223 . 119.6(4) yes
C221 . C222 . H2221 . 120.2 no
C223 . C222 . H2221 . 120.1 no
C222 . C223 . C224 . 120.9(5) yes
C222 . C223 . H2231 . 119.5 no
C224 . C223 . H2231 . 119.5 no
C223 . C224 . C225 . 120.5(4) yes
C223 . C224 . H2241 . 120.2 no
C225 . C224 . H2241 . 119.3 no
C224 . C225 . C226 . 119.4(5) yes
C224 . C225 . H2251 . 120.3 no
C226 . C225 . H2251 . 120.3 no
C221 . C226 . C225 . 120.9(5) yes
C221 . C226 . H2261 . 119.6 no
C225 . C226 . H2261 . 119.4 no
P2 . C231 . C232 . 115.8(3) yes
P2 . C231 . C236 . 125.2(4) yes
C232 . C231 . C236 . 118.9(4) yes
C231 . C232 . C233 . 120.5(4) yes
C231 . C232 . H2321 . 119.7 no
C233 . C232 . H2321 . 119.8 no
C232 . C233 . C234 . 119.8(5) yes
C232 . C233 . H2331 . 120.1 no
C234 . C233 . H2331 . 120.1 no
C233 . C234 . C235 . 120.1(5) yes
C233 . C234 . H2341 . 119.6 no
C235 . C234 . H2341 . 120.2 no
C234 . C235 . C236 . 120.5(5) yes
C234 . C235 . H2351 . 119.7 no
C236 . C235 . H2351 . 119.9 no
C235 . C236 . C231 . 120.1(5) yes
C235 . C236 . H2361 . 119.9 no
C231 . C236 . H2361 . 120.0 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
C132 . H1321 . C116 . 131.00 0.950 2.499 3.208(9) yes
C236 . H2361 . C212 . 129.00 0.947 2.540 3.222(9) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 31/07/15 at 00:34:45
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
REM 
REM FIX SI(2, U[22]) 
FIX SI(2, U[11]) 
FIX SI(2, U[33]) 
REM 
FIX C(18, U[22]) 
FIX C(18, U[11]) 
FIX C(18, U[33]) 
REM 
FIX C(19, U[22]) 
FIX C(19, U[11]) 
FIX C(19, U[33]) 
REM 
FIX C(20, U[22]) 
FIX C(20, U[11]) 
FIX C(20, U[33]) 
REM 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 31/07/15 at 00:34:45
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM 
LIMIT SI(2, U[22]) 
REM LIMIT SI(2, U[11]) 
REM LIMIT SI(2, U[33]) 
REM 
REM LIMIT C(18, U[22]) 
REM LIMIT C(18, U[11]) 
REM LIMIT C(18, U[33]) 
REM 
REM LIMIT C(19, U[22]) 
REM LIMIT C(19, U[11]) 
REM LIMIT C(19, U[33]) 
REM 
REM LIMIT C(20, U[22]) 
REM LIMIT C(20, U[11]) 
REM LIMIT C(20, U[33]) 
REM 
ANGLE 0.0, 1. = MEAN C(18) TO SI(2) TO C(19), C(19) TO SI(2) TO C(20) 
ANGLE 0.0, 1. = MEAN C(19) TO SI(2) TO C(20), C(20) TO SI(2) TO C(18) 
ANGLE 0.0, 1. = MEAN C(20) TO SI(2) TO C(18), C(18) TO SI(2) TO C(19) 
REM 
U(IJ) 0.0, 0.01 = C(111) TO C(112) 
U(IJ) 0.0, 0.01 = C(112) TO C(113) 
U(IJ) 0.0, 0.01 = C(113) TO C(114) 
U(IJ) 0.0, 0.01 = C(114) TO C(115) 
U(IJ) 0.0, 0.01 = C(115) TO C(116) 
U(IJ) 0.0, 0.01 = C(116) TO C(111) 
REM 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;

# 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 3 x .
3 0 1 x .
-2 6 3 x .
2 1 8 x .
2 -2 3 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_mb2(JasRedo)
_database_code_depnum_ccdc_archive 'CCDC 1416050'
_audit_update_record             
;
2015-07-30 deposited with the CCDC.	2019-09-16 downloaded from the CCDC.
;
_audit_creation_date             15-07-30
_audit_creation_method           CRYSTALS_ver_14.40

_oxford_structure_analysis_title 'mb2 in P2(1)/c'
_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                   12.300(3)
_cell_length_b                   35.950(7)
_cell_length_c                   20.730(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.68(3)
_cell_angle_gamma                90
_cell_volume                     8943(3)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Si 0.0817 0.0704 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ru -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928
5.3787 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C94 H98 Cl2 O2 P4 Ru2 Si4 
# Dc =      1.31 Fooo =   3664.00 Mu =      5.69 M =   1769.10
# Found Formula = C94 H98 Cl2 O2 P4 Ru2 Si4 
# Dc =      1.31 FOOO =   3664.00 Mu =      5.69 M =   1769.09

_chemical_formula_sum            'C94 H98 Cl2 O2 P4 Ru2 Si4'
_chemical_formula_moiety         '2(C47 H49 Cl1 O1 P2 Ru1 Si2)'
_chemical_compound_source        'Research School of Chemistry'
_chemical_formula_weight         1769.09


_cell_measurement_reflns_used    0
_cell_measurement_theta_min      2
_cell_measurement_theta_max      25
_cell_measurement_temperature    200

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.180
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_max          0.230

_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             3664
_exptl_absorpt_coefficient_mu    0.569

# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.080
-1 0 0 0.095
0 0 1 0.090
0 0 -1 0.090
0 -8 7 0.065
0 4 1 0.129
2 5 1 0.082
0 -4 -1 0.146
-4 7 -6 0.074
1 13 -11 0.076


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;
# For a Kappa CCD, set Tmin to 1.0 and 
# Tmax to the ratio of max:min frame scales in scale_all.log 
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_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      200
_diffrn_reflns_number            146381
_reflns_number_total             15670
_diffrn_reflns_av_R_equivalents  0.072
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 15670 
# Theoretical number of reflections is about 31967 


_diffrn_reflns_theta_min         1.155
_diffrn_reflns_theta_max         25.131
_diffrn_measured_fraction_theta_max 0.980

_diffrn_reflns_theta_full        25.131
_diffrn_measured_fraction_theta_full 0.980


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_reflns_limit_h_min              -14
_reflns_limit_h_max              14
_reflns_limit_k_min              0
_reflns_limit_k_max              42
_reflns_limit_l_min              0
_reflns_limit_l_max              24

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

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

_refine_diff_density_min         -0.89
_refine_diff_density_max         2.08


# 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>0.0\s(I)
_refine_ls_number_reflns         15596
_refine_ls_number_restraints     6
_refine_ls_number_parameters     972
_oxford_refine_ls_R_factor_ref   0.0636
_refine_ls_wR_factor_ref         0.1201
_refine_ls_goodness_of_fit_ref   0.9246
_refine_ls_shift/su_max          0.0012508
_refine_ls_shift/su_mean         0.0000428


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        15596
_refine_ls_R_factor_all          0.0636
_refine_ls_wR_factor_all         0.1201

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                12026
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_gt          0.1020

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


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 10.7 15.9 7.52 1.88 
;

# 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
Cl1 Cl 0.69902(9) 0.34817(3) 0.55982(5) 0.0487 1.0000 Uani . . . . . .
Cl2 Cl 0.37424(10) 0.39935(3) 0.18039(7) 0.0583 1.0000 Uani . . . . . .
O1 O 0.6772(2) 0.46399(10) 0.50261(15) 0.0594 1.0000 Uani . . . . . .
O2 O 0.4100(3) 0.27503(9) 0.21884(16) 0.0555 1.0000 Uani . . . . . .
P1 P 0.90544(8) 0.40498(3) 0.60798(5) 0.0384 1.0000 Uani . . . . . .
P2 P 0.52080(8) 0.41614(3) 0.60991(5) 0.0362 1.0000 Uani . . . . . .
P3 P 0.59483(8) 0.34354(3) 0.16701(5) 0.0389 1.0000 Uani . . . . . .
P4 P 0.20084(8) 0.33230(3) 0.10648(5) 0.0396 1.0000 Uani . . . . . .
Ru1 Ru 0.71480(2) 0.411178(8) 0.611482(15) 0.0353 1.0000 Uani . . . . . .
Ru2 Ru 0.39803(2) 0.339210(8) 0.129285(16) 0.0368 1.0000 Uani . . . . . .
Si1 Si 0.84670(11) 0.50281(4) 0.78723(7) 0.0584 1.0000 Uani . U . . . .
Si2 Si 0.72542(13) 0.34577(4) 0.80021(7) 0.0602 1.0000 Uani . . . . . .
Si3 Si 0.41367(11) 0.25494(4) -0.05692(6) 0.0522 1.0000 Uani . . . . . .
Si4 Si 0.41691(15) 0.41776(4) -0.04952(9) 0.0721 1.0000 Uani . . . . . .
C1 C 0.6907(3) 0.44454(12) 0.5446(2) 0.0502 1.0000 Uani . . . . . .
C2 C 0.4049(3) 0.29997(12) 0.1852(2) 0.0449 1.0000 Uani . . . . . .
C11 C 0.9806(5) 0.47770(16) 0.8194(3) 0.0758 1.0000 Uani . . . . . .
C12 C 0.8762(5) 0.55225(17) 0.7771(3) 0.0789 1.0000 Uani . U . . . .
C13 C 0.7589(5) 0.4966(2) 0.8498(3) 0.0879 1.0000 Uani . . . . . .
C14 C 0.7813(4) 0.48457(12) 0.7013(2) 0.0542 1.0000 Uani . . . . . .
C15 C 0.7556(3) 0.44933(12) 0.6875(2) 0.0483 1.0000 Uani . . . . . .
C16 C 0.7566(3) 0.41877(12) 0.7313(2) 0.0449 1.0000 Uani . . . . . .
C17 C 0.7414(4) 0.38619(14) 0.7459(2) 0.0590 1.0000 Uani . . . . . .
C18 C 0.8344(6) 0.3517(3) 0.8778(3) 0.1122 1.0000 Uani . . . . . .
C19 C 0.7434(6) 0.30207(17) 0.7550(4) 0.0991 1.0000 Uani . . . . . .
C20 C 0.5854(5) 0.34994(18) 0.8197(3) 0.0807 1.0000 Uani . . . . . .
C21 C 0.5483(5) 0.26541(17) -0.0791(3) 0.0776 1.0000 Uani . . . . . .
C22 C 0.2988(5) 0.2759(2) -0.1197(3) 0.0942 1.0000 Uani . . . . . .
C23 C 0.3948(6) 0.20359(17) -0.0541(3) 0.0879 1.0000 Uani . . . . . .
C24 C 0.4117(4) 0.27223(12) 0.0290(2) 0.0475 1.0000 Uani . . . . . .
C25 C 0.4098(3) 0.30721(12) 0.0488(2) 0.0457 1.0000 Uani . . . . . .
C26 C 0.4135(4) 0.34035(12) 0.0116(2) 0.0473 1.0000 Uani . . . . . .
C27 C 0.4162(4) 0.37276(14) -0.0060(3) 0.0636 1.0000 Uani . . . . . .
C28 C 0.5626(6) 0.4284(2) -0.0554(4) 0.0986 1.0000 Uani . . . . . .
C29 C 0.3243(7) 0.4128(2) -0.1343(4) 0.1066 1.0000 Uani . . . . . .
C30 C 0.3658(6) 0.45494(16) -0.0002(4) 0.0902 1.0000 Uani . . . . . .
C111 C 0.9976(3) 0.44534(11) 0.6269(2) 0.0433 1.0000 Uani . . . . . .
C112 C 0.9634(4) 0.47762(12) 0.5924(3) 0.0573 1.0000 Uani . . . . . .
C113 C 1.0324(4) 0.50832(13) 0.5968(3) 0.0727 1.0000 Uani . . . . . .
C114 C 1.1384(4) 0.50685(13) 0.6370(3) 0.0674 1.0000 Uani . . . . . .
C115 C 1.1734(4) 0.47491(14) 0.6718(3) 0.0644 1.0000 Uani . . . . . .
C116 C 1.1051(4) 0.44426(13) 0.6671(3) 0.0557 1.0000 Uani . . . . . .
C121 C 0.9349(3) 0.39276(11) 0.5264(2) 0.0448 1.0000 Uani . . . . . .
C122 C 0.8545(4) 0.39494(12) 0.4677(2) 0.0495 1.0000 Uani . . . . . .
C123 C 0.8819(5) 0.38939(14) 0.4056(2) 0.0640 1.0000 Uani . . . . . .
C124 C 0.9888(6) 0.38123(15) 0.4025(3) 0.0722 1.0000 Uani . . . . . .
C125 C 1.0694(5) 0.37781(14) 0.4605(3) 0.0696 1.0000 Uani . . . . . .
C126 C 1.0443(4) 0.38413(13) 0.5224(3) 0.0578 1.0000 Uani . . . . . .
C131 C 0.9708(3) 0.36816(11) 0.6640(2) 0.0432 1.0000 Uani . . . . . .
C132 C 0.9769(3) 0.33239(12) 0.6393(2) 0.0485 1.0000 Uani . . . . . .
C133 C 1.0209(4) 0.30374(13) 0.6826(3) 0.0612 1.0000 Uani . . . . . .
C134 C 1.0590(4) 0.31035(15) 0.7505(3) 0.0677 1.0000 Uani . . . . . .
C135 C 1.0520(4) 0.34536(16) 0.7754(3) 0.0650 1.0000 Uani . . . . . .
C136 C 1.0063(4) 0.37425(13) 0.7330(2) 0.0536 1.0000 Uani . . . . . .
C211 C 0.4932(3) 0.45712(11) 0.6560(2) 0.0404 1.0000 Uani . . . . . .
C212 C 0.4859(4) 0.49177(12) 0.6258(2) 0.0485 1.0000 Uani . . . . . .
C213 C 0.4728(4) 0.52349(12) 0.6621(3) 0.0579 1.0000 Uani . . . . . .
C214 C 0.4695(4) 0.52117(13) 0.7281(3) 0.0581 1.0000 Uani . . . . . .
C215 C 0.4794(4) 0.48698(14) 0.7596(2) 0.0573 1.0000 Uani . . . . . .
C216 C 0.4917(3) 0.45491(12) 0.7240(2) 0.0471 1.0000 Uani . . . . . .
C221 C 0.4317(3) 0.42091(10) 0.5258(2) 0.0389 1.0000 Uani . . . . . .
C222 C 0.4588(4) 0.40118(12) 0.4739(2) 0.0487 1.0000 Uani . . . . . .
C223 C 0.3902(4) 0.40176(14) 0.4098(2) 0.0565 1.0000 Uani . . . . . .
C224 C 0.2947(4) 0.42232(14) 0.3976(2) 0.0605 1.0000 Uani . . . . . .
C225 C 0.2666(4) 0.44214(13) 0.4489(3) 0.0613 1.0000 Uani . . . . . .
C226 C 0.3330(4) 0.44151(12) 0.5132(2) 0.0522 1.0000 Uani . . . . . .
C231 C 0.4491(3) 0.37819(10) 0.64264(19) 0.0389 1.0000 Uani . . . . . .
C232 C 0.4889(4) 0.34237(12) 0.6436(2) 0.0514 1.0000 Uani . . . . . .
C233 C 0.4318(4) 0.31310(12) 0.6649(3) 0.0565 1.0000 Uani . . . . . .
C234 C 0.3349(4) 0.31925(13) 0.6851(2) 0.0547 1.0000 Uani . . . . . .
C235 C 0.2930(4) 0.35468(13) 0.6833(3) 0.0569 1.0000 Uani . . . . . .
C236 C 0.3487(4) 0.38407(12) 0.6615(2) 0.0536 1.0000 Uani . . . . . .
C311 C 0.6749(3) 0.31405(12) 0.1227(2) 0.0446 1.0000 Uani . . . . . .
C312 C 0.7428(4) 0.32828(13) 0.0827(2) 0.0509 1.0000 Uani . . . . . .
C313 C 0.8023(4) 0.30497(16) 0.0501(2) 0.0624 1.0000 Uani . . . . . .
C314 C 0.7959(4) 0.26720(16) 0.0568(3) 0.0650 1.0000 Uani . . . . . .
C315 C 0.7280(4) 0.25249(14) 0.0950(3) 0.0637 1.0000 Uani . . . . . .
C316 C 0.6658(4) 0.27558(13) 0.1273(2) 0.0538 1.0000 Uani . . . . . .
C321 C 0.6609(4) 0.38901(12) 0.1671(2) 0.0491 1.0000 Uani . . . . . .
C322 C 0.6074(4) 0.41768(13) 0.1286(3) 0.0610 1.0000 Uani . . . . . .
C323 C 0.6565(5) 0.45233(15) 0.1292(3) 0.0796 1.0000 Uani . . . . . .
C324 C 0.7579(6) 0.45890(17) 0.1683(4) 0.0853 1.0000 Uani . . . . . .
C325 C 0.8129(5) 0.4312(2) 0.2076(3) 0.0909 1.0000 Uani . . . . . .
C326 C 0.7651(5) 0.39571(17) 0.2081(3) 0.0726 1.0000 Uani . . . . . .
C331 C 0.6414(3) 0.32979(11) 0.2551(2) 0.0419 1.0000 Uani . . . . . .
C332 C 0.7297(4) 0.30648(14) 0.2787(2) 0.0587 1.0000 Uani . . . . . .
C333 C 0.7637(4) 0.29907(15) 0.3469(3) 0.0679 1.0000 Uani . . . . . .
C334 C 0.7113(4) 0.31470(14) 0.3920(2) 0.0610 1.0000 Uani . . . . . .
C335 C 0.6232(4) 0.33831(15) 0.3699(2) 0.0616 1.0000 Uani . . . . . .
C336 C 0.5881(4) 0.34567(14) 0.3019(2) 0.0540 1.0000 Uani . . . . . .
C411 C 0.1448(3) 0.29285(11) 0.0529(2) 0.0423 1.0000 Uani . . . . . .
C412 C 0.1771(4) 0.25731(12) 0.0753(2) 0.0513 1.0000 Uani . . . . . .
C413 C 0.1341(4) 0.22622(13) 0.0384(2) 0.0575 1.0000 Uani . . . . . .
C414 C 0.0592(4) 0.23053(14) -0.0215(2) 0.0612 1.0000 Uani . . . . . .
C415 C 0.0287(4) 0.26520(15) -0.0454(2) 0.0626 1.0000 Uani . . . . . .
C416 C 0.0708(4) 0.29673(13) -0.0088(2) 0.0522 1.0000 Uani . . . . . .
C421 C 0.1138(3) 0.37089(12) 0.0680(2) 0.0492 1.0000 Uani . . . . . .
C422 C 0.1416(5) 0.3891(2) 0.0143(4) 0.1005 1.0000 Uani . . . . . .
C423 C 0.0745(6) 0.4174(2) -0.0186(5) 0.1256 1.0000 Uani . . . . . .
C424 C -0.0193(5) 0.42780(17) 0.0025(4) 0.0884 1.0000 Uani . . . . . .
C425 C -0.0492(5) 0.40959(15) 0.0543(3) 0.0702 1.0000 Uani . . . . . .
C426 C 0.0173(4) 0.38077(13) 0.0866(2) 0.0589 1.0000 Uani . . . . . .
C431 C 0.1493(3) 0.32243(11) 0.1823(2) 0.0417 1.0000 Uani . . . . . .
C432 C 0.2032(4) 0.33752(13) 0.2437(2) 0.0521 1.0000 Uani . . . . . .
C433 C 0.1625(5) 0.33045(15) 0.3011(3) 0.0648 1.0000 Uani . . . . . .
C434 C 0.0698(5) 0.30852(15) 0.2974(3) 0.0707 1.0000 Uani . . . . . .
C435 C 0.0172(4) 0.29374(14) 0.2370(3) 0.0631 1.0000 Uani . . . . . .
C436 C 0.0552(4) 0.30066(12) 0.1797(2) 0.0502 1.0000 Uani . . . . . .
H111 H 0.9651 0.4515 0.8226 0.1142 1.0000 Uiso . . . . . .
H112 H 1.0310 0.4814 0.7901 0.1140 1.0000 Uiso . . . . . .
H113 H 1.0144 0.4864 0.8636 0.1129 1.0000 Uiso . . . . . .
H121 H 0.8061 0.5654 0.7671 0.1180 1.0000 Uiso . . . . . .
H122 H 0.9133 0.5549 0.7405 0.1179 1.0000 Uiso . . . . . .
H123 H 0.9225 0.5614 0.8174 0.1181 1.0000 Uiso . . . . . .
H131 H 0.6942 0.5125 0.8392 0.1322 1.0000 Uiso . . . . . .
H132 H 0.7358 0.4708 0.8486 0.1320 1.0000 Uiso . . . . . .
H133 H 0.8011 0.5025 0.8946 0.1310 1.0000 Uiso . . . . . .
H141 H 0.7670 0.5013 0.6645 0.0652 1.0000 Uiso . . . . . .
H181 H 0.8145 0.3722 0.9029 0.1679 1.0000 Uiso . . . . . .
H182 H 0.8385 0.3294 0.9037 0.1681 1.0000 Uiso . . . . . .
H183 H 0.9056 0.3564 0.8673 0.1680 1.0000 Uiso . . . . . .
H191 H 0.8157 0.3026 0.7436 0.1490 1.0000 Uiso . . . . . .
H192 H 0.7416 0.2823 0.7872 0.1487 1.0000 Uiso . . . . . .
H193 H 0.6834 0.2997 0.7163 0.1493 1.0000 Uiso . . . . . .
H201 H 0.5712 0.3756 0.8270 0.1213 1.0000 Uiso . . . . . .
H202 H 0.5842 0.3363 0.8593 0.1212 1.0000 Uiso . . . . . .
H203 H 0.5282 0.3410 0.7836 0.1212 1.0000 Uiso . . . . . .
H211 H 0.5631 0.2915 -0.0731 0.1160 1.0000 Uiso . . . . . .
H212 H 0.6063 0.2511 -0.0508 0.1158 1.0000 Uiso . . . . . .
H213 H 0.5432 0.2592 -0.1248 0.1159 1.0000 Uiso . . . . . .
H221 H 0.3082 0.3024 -0.1205 0.1407 1.0000 Uiso . . . . . .
H222 H 0.2284 0.2700 -0.1090 0.1410 1.0000 Uiso . . . . . .
H223 H 0.3006 0.2660 -0.1623 0.1408 1.0000 Uiso . . . . . .
H231 H 0.4538 0.1936 -0.0204 0.1320 1.0000 Uiso . . . . . .
H232 H 0.3239 0.1984 -0.0437 0.1319 1.0000 Uiso . . . . . .
H233 H 0.3974 0.1932 -0.0967 0.1319 1.0000 Uiso . . . . . .
H241 H 0.4119 0.2539 0.0616 0.0573 1.0000 Uiso . . . . . .
H281 H 0.5659 0.4532 -0.0719 0.1481 1.0000 Uiso . . . . . .
H282 H 0.5854 0.4112 -0.0854 0.1480 1.0000 Uiso . . . . . .
H283 H 0.6113 0.4261 -0.0124 0.1479 1.0000 Uiso . . . . . .
H291 H 0.3264 0.4356 -0.1582 0.1600 1.0000 Uiso . . . . . .
H292 H 0.3509 0.3924 -0.1567 0.1598 1.0000 Uiso . . . . . .
H293 H 0.2496 0.4079 -0.1299 0.1598 1.0000 Uiso . . . . . .
H301 H 0.3551 0.4774 -0.0256 0.1362 1.0000 Uiso . . . . . .
H302 H 0.2960 0.4476 0.0093 0.1362 1.0000 Uiso . . . . . .
H303 H 0.4203 0.4593 0.0404 0.1360 1.0000 Uiso . . . . . .
H1121 H 0.8927 0.4788 0.5647 0.0688 1.0000 Uiso . . . . . .
H1131 H 1.0084 0.5299 0.5728 0.0867 1.0000 Uiso . . . . . .
H1141 H 1.1854 0.5275 0.6404 0.0813 1.0000 Uiso . . . . . .
H1151 H 1.2441 0.4740 0.6984 0.0770 1.0000 Uiso . . . . . .
H1161 H 1.1304 0.4227 0.6903 0.0668 1.0000 Uiso . . . . . .
H1221 H 0.7813 0.4002 0.4695 0.0589 1.0000 Uiso . . . . . .
H1231 H 0.8265 0.3912 0.3665 0.0770 1.0000 Uiso . . . . . .
H1241 H 1.0073 0.3778 0.3616 0.0869 1.0000 Uiso . . . . . .
H1251 H 1.1421 0.3716 0.4587 0.0830 1.0000 Uiso . . . . . .
H1261 H 1.1002 0.3824 0.5611 0.0688 1.0000 Uiso . . . . . .
H1321 H 0.9520 0.3275 0.5941 0.0580 1.0000 Uiso . . . . . .
H1331 H 1.0252 0.2797 0.6656 0.0732 1.0000 Uiso . . . . . .
H1341 H 1.0888 0.2908 0.7787 0.0810 1.0000 Uiso . . . . . .
H1351 H 1.0773 0.3501 0.8202 0.0780 1.0000 Uiso . . . . . .
H1361 H 1.0001 0.3977 0.7506 0.0637 1.0000 Uiso . . . . . .
H2121 H 0.4877 0.4939 0.5810 0.0579 1.0000 Uiso . . . . . .
H2131 H 0.4667 0.5464 0.6410 0.0689 1.0000 Uiso . . . . . .
H2141 H 0.4612 0.5425 0.7519 0.0704 1.0000 Uiso . . . . . .
H2151 H 0.4765 0.4853 0.8044 0.0691 1.0000 Uiso . . . . . .
H2161 H 0.4997 0.4321 0.7455 0.0561 1.0000 Uiso . . . . . .
H2221 H 0.5238 0.3868 0.4815 0.0582 1.0000 Uiso . . . . . .
H2231 H 0.4096 0.3880 0.3761 0.0681 1.0000 Uiso . . . . . .
H2241 H 0.2500 0.4231 0.3551 0.0717 1.0000 Uiso . . . . . .
H2251 H 0.2016 0.4560 0.4409 0.0732 1.0000 Uiso . . . . . .
H2261 H 0.3119 0.4544 0.5474 0.0629 1.0000 Uiso . . . . . .
H2321 H 0.5554 0.3382 0.6302 0.0619 1.0000 Uiso . . . . . .
H2331 H 0.4608 0.2891 0.6658 0.0682 1.0000 Uiso . . . . . .
H2341 H 0.2984 0.2995 0.7008 0.0660 1.0000 Uiso . . . . . .
H2351 H 0.2270 0.3589 0.6969 0.0678 1.0000 Uiso . . . . . .
H2361 H 0.3194 0.4081 0.6600 0.0641 1.0000 Uiso . . . . . .
H3121 H 0.7480 0.3541 0.0777 0.0610 1.0000 Uiso . . . . . .
H3131 H 0.8472 0.3150 0.0236 0.0750 1.0000 Uiso . . . . . .
H3141 H 0.8377 0.2514 0.0355 0.0784 1.0000 Uiso . . . . . .
H3151 H 0.7228 0.2270 0.1002 0.0758 1.0000 Uiso . . . . . .
H3161 H 0.6188 0.2653 0.1522 0.0639 1.0000 Uiso . . . . . .
H3221 H 0.5365 0.4137 0.1018 0.0731 1.0000 Uiso . . . . . .
H3231 H 0.6188 0.4716 0.1025 0.0949 1.0000 Uiso . . . . . .
H3241 H 0.7910 0.4823 0.1689 0.1031 1.0000 Uiso . . . . . .
H3251 H 0.8831 0.4357 0.2344 0.1092 1.0000 Uiso . . . . . .
H3261 H 0.8025 0.3768 0.2346 0.0868 1.0000 Uiso . . . . . .
H3321 H 0.7668 0.2957 0.2494 0.0699 1.0000 Uiso . . . . . .
H3331 H 0.8234 0.2831 0.3615 0.0813 1.0000 Uiso . . . . . .
H3341 H 0.7349 0.3096 0.4374 0.0730 1.0000 Uiso . . . . . .
H3351 H 0.5872 0.3493 0.4001 0.0743 1.0000 Uiso . . . . . .
H3361 H 0.5278 0.3614 0.2865 0.0649 1.0000 Uiso . . . . . .
H4121 H 0.2282 0.2539 0.1158 0.0611 1.0000 Uiso . . . . . .
H4131 H 0.1561 0.2025 0.0545 0.0687 1.0000 Uiso . . . . . .
H4141 H 0.0296 0.2096 -0.0457 0.0729 1.0000 Uiso . . . . . .
H4151 H -0.0197 0.2682 -0.0858 0.0750 1.0000 Uiso . . . . . .
H4161 H 0.0494 0.3202 -0.0252 0.0620 1.0000 Uiso . . . . . .
H4221 H 0.2059 0.3824 0.0002 0.1198 1.0000 Uiso . . . . . .
H4231 H 0.0939 0.4293 -0.0546 0.1510 1.0000 Uiso . . . . . .
H4241 H -0.0635 0.4472 -0.0183 0.1061 1.0000 Uiso . . . . . .
H4251 H -0.1140 0.4164 0.0673 0.0840 1.0000 Uiso . . . . . .
H4261 H -0.0028 0.3685 0.1215 0.0707 1.0000 Uiso . . . . . .
H4321 H 0.2662 0.3525 0.2461 0.0630 1.0000 Uiso . . . . . .
H4331 H 0.1989 0.3404 0.3416 0.0777 1.0000 Uiso . . . . . .
H4341 H 0.0430 0.3036 0.3350 0.0839 1.0000 Uiso . . . . . .
H4351 H -0.0451 0.2788 0.2349 0.0761 1.0000 Uiso . . . . . .
H4361 H 0.0178 0.2909 0.1390 0.0599 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.098688(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
Cl1 . Ru1 . 2.4946(11) yes
Cl2 . Ru2 . 2.4532(11) yes
O1 . C1 . 1.100(5) yes
O2 . C2 . 1.129(5) yes
P1 . Ru1 . 2.3724(11) yes
P1 . C111 . 1.830(4) yes
P1 . C121 . 1.858(4) yes
P1 . C131 . 1.827(4) yes
P2 . Ru1 . 2.3859(11) yes
P2 . C211 . 1.829(4) yes
P2 . C221 . 1.853(4) yes
P2 . C231 . 1.833(4) yes
P3 . Ru2 . 2.3800(12) yes
P3 . C311 . 1.826(4) yes
P3 . C321 . 1.825(4) yes
P3 . C331 . 1.857(4) yes
P4 . Ru2 . 2.3800(11) yes
P4 . C411 . 1.840(4) yes
P4 . C421 . 1.826(4) yes
P4 . C431 . 1.854(4) yes
Ru1 . C1 . 1.808(5) yes
Ru1 . C15 . 2.066(4) yes
Ru1 . C16 . 2.438(4) yes
Ru2 . C2 . 1.816(5) yes
Ru2 . C25 . 2.058(4) yes
Ru2 . C26 . 2.488(4) yes
Si1 . C11 . 1.868(6) yes
Si1 . C12 . 1.835(6) yes
Si1 . C13 . 1.875(7) yes
Si1 . C14 . 1.903(5) yes
Si2 . C17 . 1.875(5) yes
Si2 . C18 . 1.866(7) yes
Si2 . C19 . 1.867(7) yes
Si2 . C20 . 1.860(6) yes
Si3 . C21 . 1.852(6) yes
Si3 . C22 . 1.857(6) yes
Si3 . C23 . 1.863(6) yes
Si3 . C24 . 1.891(4) yes
Si4 . C27 . 1.853(5) yes
Si4 . C28 . 1.862(7) yes
Si4 . C29 . 1.882(8) yes
Si4 . C30 . 1.873(7) yes
C11 . H111 . 0.966 no
C11 . H112 . 0.968 no
C11 . H113 . 0.971 no
C12 . H121 . 0.966 no
C12 . H122 . 0.972 no
C12 . H123 . 0.960 no
C13 . H131 . 0.967 no
C13 . H132 . 0.968 no
C13 . H133 . 0.982 no
C14 . C15 . 1.321(6) yes
C14 . H141 . 0.957 no
C15 . C16 . 1.424(6) yes
C16 . C17 . 1.234(6) yes
C18 . H181 . 0.965 no
C18 . H182 . 0.960 no
C18 . H183 . 0.962 no
C19 . H191 . 0.969 no
C19 . H192 . 0.977 no
C19 . H193 . 0.967 no
C20 . H201 . 0.956 no
C20 . H202 . 0.959 no
C20 . H203 . 0.963 no
C21 . H211 . 0.958 no
C21 . H212 . 0.967 no
C21 . H213 . 0.962 no
C22 . H221 . 0.960 no
C22 . H222 . 0.963 no
C22 . H223 . 0.958 no
C23 . H231 . 0.959 no
C23 . H232 . 0.963 no
C23 . H233 . 0.966 no
C24 . C25 . 1.325(6) yes
C24 . H241 . 0.944 no
C25 . C26 . 1.425(6) yes
C26 . C27 . 1.224(6) yes
C28 . H281 . 0.962 no
C28 . H282 . 0.960 no
C28 . H283 . 0.963 no
C29 . H291 . 0.959 no
C29 . H292 . 0.964 no
C29 . H293 . 0.960 no
C30 . H301 . 0.957 no
C30 . H302 . 0.959 no
C30 . H303 . 0.966 no
C111 . C112 . 1.380(6) yes
C111 . C116 . 1.399(6) yes
C112 . C113 . 1.383(6) yes
C112 . H1121 . 0.932 no
C113 . C114 . 1.386(7) yes
C113 . H1131 . 0.934 no
C114 . C115 . 1.374(7) yes
C114 . H1141 . 0.933 no
C115 . C116 . 1.376(6) yes
C115 . H1151 . 0.922 no
C116 . H1161 . 0.930 no
C121 . C122 . 1.392(6) yes
C121 . C126 . 1.401(6) yes
C122 . C123 . 1.413(6) yes
C122 . H1221 . 0.929 no
C123 . C124 . 1.362(8) yes
C123 . H1231 . 0.940 no
C124 . C125 . 1.385(8) yes
C124 . H1241 . 0.934 no
C125 . C126 . 1.404(7) yes
C125 . H1251 . 0.930 no
C126 . H1261 . 0.937 no
C131 . C132 . 1.392(6) yes
C131 . C136 . 1.417(6) yes
C132 . C133 . 1.395(6) yes
C132 . H1321 . 0.936 no
C133 . C134 . 1.403(8) yes
C133 . H1331 . 0.939 no
C134 . C135 . 1.370(8) yes
C134 . H1341 . 0.936 no
C135 . C136 . 1.397(7) yes
C135 . H1351 . 0.929 no
C136 . H1361 . 0.930 no
C211 . C212 . 1.389(6) yes
C211 . C216 . 1.415(6) yes
C212 . C213 . 1.395(6) yes
C212 . H2121 . 0.936 no
C213 . C214 . 1.381(7) yes
C213 . H2131 . 0.928 no
C214 . C215 . 1.385(7) yes
C214 . H2141 . 0.930 no
C215 . C216 . 1.395(6) yes
C215 . H2151 . 0.937 no
C216 . H2161 . 0.929 no
C221 . C222 . 1.389(6) yes
C221 . C226 . 1.397(6) yes
C222 . C223 . 1.409(6) yes
C222 . H2221 . 0.935 no
C223 . C224 . 1.364(7) yes
C223 . H2231 . 0.928 no
C224 . C225 . 1.384(7) yes
C224 . H2241 . 0.931 no
C225 . C226 . 1.403(7) yes
C225 . H2251 . 0.926 no
C226 . H2261 . 0.931 no
C231 . C232 . 1.376(6) yes
C231 . C236 . 1.391(6) yes
C232 . C233 . 1.390(6) yes
C232 . H2321 . 0.930 no
C233 . C234 . 1.365(6) yes
C233 . H2331 . 0.930 no
C234 . C235 . 1.371(6) yes
C234 . H2341 . 0.935 no
C235 . C236 . 1.388(6) yes
C235 . H2351 . 0.928 no
C236 . H2361 . 0.933 no
C311 . C312 . 1.397(6) yes
C311 . C316 . 1.393(6) yes
C312 . C313 . 1.382(6) yes
C312 . H3121 . 0.939 no
C313 . C314 . 1.369(8) yes
C313 . H3131 . 0.933 no
C314 . C315 . 1.377(8) yes
C314 . H3141 . 0.939 no
C315 . C316 . 1.394(6) yes
C315 . H3151 . 0.926 no
C316 . H3161 . 0.932 no
C321 . C322 . 1.380(7) yes
C321 . C326 . 1.394(7) yes
C322 . C323 . 1.383(7) yes
C322 . H3221 . 0.936 no
C323 . C324 . 1.350(9) yes
C323 . H3231 . 0.942 no
C324 . C325 . 1.368(10) yes
C324 . H3241 . 0.934 no
C325 . C326 . 1.406(8) yes
C325 . H3251 . 0.933 no
C326 . H3261 . 0.929 no
C331 . C332 . 1.374(6) yes
C331 . C336 . 1.405(6) yes
C332 . C333 . 1.409(7) yes
C332 . H3321 . 0.923 no
C333 . C334 . 1.367(7) yes
C333 . H3331 . 0.930 no
C334 . C335 . 1.374(7) yes
C334 . H3341 . 0.939 no
C335 . C336 . 1.404(7) yes
C335 . H3351 . 0.931 no
C336 . H3361 . 0.932 no
C411 . C412 . 1.387(6) yes
C411 . C416 . 1.405(6) yes
C412 . C413 . 1.391(6) yes
C412 . H4121 . 0.940 no
C413 . C414 . 1.383(7) yes
C413 . H4131 . 0.935 no
C414 . C415 . 1.363(7) yes
C414 . H4141 . 0.932 no
C415 . C416 . 1.398(7) yes
C415 . H4151 . 0.920 no
C416 . H4161 . 0.925 no
C421 . C422 . 1.397(8) yes
C421 . C426 . 1.373(6) yes
C422 . C423 . 1.391(8) yes
C422 . H4221 . 0.933 no
C423 . C424 . 1.372(10) yes
C423 . H4231 . 0.935 no
C424 . C425 . 1.373(9) yes
C424 . H4241 . 0.931 no
C425 . C426 . 1.397(7) yes
C425 . H4251 . 0.930 no
C426 . H4261 . 0.926 no
C431 . C432 . 1.408(6) yes
C431 . C436 . 1.388(6) yes
C432 . C433 . 1.413(7) yes
C432 . H4321 . 0.935 no
C433 . C434 . 1.375(7) yes
C433 . H4331 . 0.932 no
C434 . C435 . 1.382(8) yes
C434 . H4341 . 0.927 no
C435 . C436 . 1.392(7) yes
C435 . H4351 . 0.929 no
C436 . H4361 . 0.936 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 . P1 . C111 . 119.27(13) yes
Ru1 . P1 . C121 . 116.19(14) yes
C111 . P1 . C121 . 98.48(19) yes
Ru1 . P1 . C131 . 110.41(13) yes
C111 . P1 . C131 . 105.81(18) yes
C121 . P1 . C131 . 105.11(19) yes
Ru1 . P2 . C211 . 110.69(12) yes
Ru1 . P2 . C221 . 113.77(13) yes
C211 . P2 . C221 . 106.14(17) yes
Ru1 . P2 . C231 . 120.01(13) yes
C211 . P2 . C231 . 104.25(18) yes
C221 . P2 . C231 . 100.61(17) yes
Ru2 . P3 . C311 . 114.76(13) yes
Ru2 . P3 . C321 . 118.66(16) yes
C311 . P3 . C321 . 103.37(19) yes
Ru2 . P3 . C331 . 112.18(13) yes
C311 . P3 . C331 . 104.83(19) yes
C321 . P3 . C331 . 101.32(19) yes
Ru2 . P4 . C411 . 115.50(13) yes
Ru2 . P4 . C421 . 118.80(14) yes
C411 . P4 . C421 . 102.46(19) yes
Ru2 . P4 . C431 . 112.00(13) yes
C411 . P4 . C431 . 102.26(18) yes
C421 . P4 . C431 . 103.9(2) yes
Cl1 . Ru1 . P2 . 94.51(4) yes
Cl1 . Ru1 . P1 . 83.45(4) yes
P2 . Ru1 . P1 . 177.29(4) yes
Cl1 . Ru1 . C1 . 106.79(14) yes
P2 . Ru1 . C1 . 86.84(14) yes
P1 . Ru1 . C1 . 92.04(14) yes
Cl1 . Ru1 . C15 . 155.94(12) yes
P2 . Ru1 . C15 . 92.05(12) yes
P1 . Ru1 . C15 . 90.53(12) yes
C1 . Ru1 . C15 . 96.65(19) yes
Cl1 . Ru1 . C16 . 121.20(10) yes
P2 . Ru1 . C16 . 89.54(10) yes
P1 . Ru1 . C16 . 93.04(10) yes
C1 . Ru1 . C16 . 132.01(17) yes
C15 . Ru1 . C16 . 35.65(16) yes
Cl2 . Ru2 . P4 . 87.98(4) yes
Cl2 . Ru2 . P3 . 90.55(4) yes
P4 . Ru2 . P3 . 172.19(4) yes
Cl2 . Ru2 . C2 . 113.72(13) yes
P4 . Ru2 . C2 . 87.05(13) yes
P3 . Ru2 . C2 . 86.52(13) yes
Cl2 . Ru2 . C25 . 151.53(12) yes
P4 . Ru2 . C25 . 91.76(12) yes
P3 . Ru2 . C25 . 93.18(12) yes
C2 . Ru2 . C25 . 94.68(18) yes
Cl2 . Ru2 . C26 . 116.80(11) yes
P4 . Ru2 . C26 . 95.78(11) yes
P3 . Ru2 . C26 . 91.72(11) yes
C2 . Ru2 . C26 . 129.46(16) yes
C25 . Ru2 . C26 . 34.92(15) yes
C11 . Si1 . C12 . 109.1(3) yes
C11 . Si1 . C13 . 107.0(3) yes
C12 . Si1 . C13 . 110.7(3) yes
C11 . Si1 . C14 . 109.0(2) yes
C12 . Si1 . C14 . 106.3(2) yes
C13 . Si1 . C14 . 114.7(3) yes
C17 . Si2 . C18 . 106.2(3) yes
C17 . Si2 . C19 . 108.1(3) yes
C18 . Si2 . C19 . 112.7(4) yes
C17 . Si2 . C20 . 107.0(2) yes
C18 . Si2 . C20 . 109.2(3) yes
C19 . Si2 . C20 . 113.2(3) yes
C21 . Si3 . C22 . 109.2(3) yes
C21 . Si3 . C23 . 109.5(3) yes
C22 . Si3 . C23 . 110.1(3) yes
C21 . Si3 . C24 . 111.3(2) yes
C22 . Si3 . C24 . 111.1(2) yes
C23 . Si3 . C24 . 105.6(3) yes
C27 . Si4 . C28 . 108.6(3) yes
C27 . Si4 . C29 . 107.8(3) yes
C28 . Si4 . C29 . 110.6(4) yes
C27 . Si4 . C30 . 108.6(3) yes
C28 . Si4 . C30 . 109.4(3) yes
C29 . Si4 . C30 . 111.8(4) yes
O1 . C1 . Ru1 . 177.7(4) yes
O2 . C2 . Ru2 . 178.3(4) yes
Si1 . C11 . H111 . 108.9 no
Si1 . C11 . H112 . 110.3 no
H111 . C11 . H112 . 109.9 no
Si1 . C11 . H113 . 110.0 no
H111 . C11 . H113 . 107.4 no
H112 . C11 . H113 . 110.3 no
Si1 . C12 . H121 . 108.1 no
Si1 . C12 . H122 . 108.8 no
H121 . C12 . H122 . 109.6 no
Si1 . C12 . H123 . 109.1 no
H121 . C12 . H123 . 110.4 no
H122 . C12 . H123 . 110.7 no
Si1 . C13 . H131 . 110.0 no
Si1 . C13 . H132 . 107.9 no
H131 . C13 . H132 . 109.8 no
Si1 . C13 . H133 . 111.3 no
H131 . C13 . H133 . 108.9 no
H132 . C13 . H133 . 109.0 no
Si1 . C14 . C15 . 124.4(4) yes
Si1 . C14 . H141 . 119.6 no
C15 . C14 . H141 . 115.9 no
Ru1 . C15 . C14 . 143.9(4) yes
Ru1 . C15 . C16 . 86.6(3) yes
C14 . C15 . C16 . 129.3(4) yes
C15 . C16 . Ru1 . 57.8(2) yes
C15 . C16 . C17 . 155.3(5) yes
Ru1 . C16 . C17 . 97.7(3) yes
Si2 . C17 . C16 . 157.5(4) yes
Si2 . C18 . H181 . 109.4 no
Si2 . C18 . H182 . 109.1 no
H181 . C18 . H182 . 108.9 no
Si2 . C18 . H183 . 110.0 no
H181 . C18 . H183 . 109.9 no
H182 . C18 . H183 . 109.6 no
Si2 . C19 . H191 . 108.8 no
Si2 . C19 . H192 . 104.2 no
H191 . C19 . H192 . 110.0 no
Si2 . C19 . H193 . 109.7 no
H191 . C19 . H193 . 111.9 no
H192 . C19 . H193 . 112.0 no
Si2 . C20 . H201 . 108.8 no
Si2 . C20 . H202 . 109.5 no
H201 . C20 . H202 . 108.5 no
Si2 . C20 . H203 . 110.9 no
H201 . C20 . H203 . 108.6 no
H202 . C20 . H203 . 110.5 no
Si3 . C21 . H211 . 108.8 no
Si3 . C21 . H212 . 108.8 no
H211 . C21 . H212 . 110.4 no
Si3 . C21 . H213 . 109.2 no
H211 . C21 . H213 . 108.9 no
H212 . C21 . H213 . 110.7 no
Si3 . C22 . H221 . 109.8 no
Si3 . C22 . H222 . 109.5 no
H221 . C22 . H222 . 110.1 no
Si3 . C22 . H223 . 109.1 no
H221 . C22 . H223 . 108.9 no
H222 . C22 . H223 . 109.5 no
Si3 . C23 . H231 . 108.4 no
Si3 . C23 . H232 . 108.9 no
H231 . C23 . H232 . 109.9 no
Si3 . C23 . H233 . 108.9 no
H231 . C23 . H233 . 110.5 no
H232 . C23 . H233 . 110.2 no
Si3 . C24 . C25 . 127.5(3) yes
Si3 . C24 . H241 . 116.6 no
C25 . C24 . H241 . 115.9 no
Ru2 . C25 . C24 . 142.3(3) yes
Ru2 . C25 . C26 . 89.3(3) yes
C24 . C25 . C26 . 128.4(4) yes
C25 . C26 . Ru2 . 55.8(2) yes
C25 . C26 . C27 . 164.5(5) yes
Ru2 . C26 . C27 . 108.7(4) yes
Si4 . C27 . C26 . 168.5(5) yes
Si4 . C28 . H281 . 109.3 no
Si4 . C28 . H282 . 109.4 no
H281 . C28 . H282 . 109.2 no
Si4 . C28 . H283 . 109.5 no
H281 . C28 . H283 . 109.9 no
H282 . C28 . H283 . 109.5 no
Si4 . C29 . H291 . 108.8 no
Si4 . C29 . H292 . 108.8 no
H291 . C29 . H292 . 110.6 no
Si4 . C29 . H293 . 108.9 no
H291 . C29 . H293 . 109.9 no
H292 . C29 . H293 . 109.8 no
Si4 . C30 . H301 . 109.0 no
Si4 . C30 . H302 . 109.8 no
H301 . C30 . H302 . 108.8 no
Si4 . C30 . H303 . 109.8 no
H301 . C30 . H303 . 109.1 no
H302 . C30 . H303 . 110.3 no
P1 . C111 . C112 . 116.9(3) yes
P1 . C111 . C116 . 124.4(3) yes
C112 . C111 . C116 . 118.2(4) yes
C111 . C112 . C113 . 121.6(4) yes
C111 . C112 . H1121 . 119.6 no
C113 . C112 . H1121 . 118.7 no
C112 . C113 . C114 . 119.5(5) yes
C112 . C113 . H1131 . 120.6 no
C114 . C113 . H1131 . 119.9 no
C113 . C114 . C115 . 119.5(4) yes
C113 . C114 . H1141 . 120.0 no
C115 . C114 . H1141 . 120.5 no
C114 . C115 . C116 . 121.1(4) yes
C114 . C115 . H1151 . 119.3 no
C116 . C115 . H1151 . 119.6 no
C111 . C116 . C115 . 120.2(4) yes
C111 . C116 . H1161 . 119.8 no
C115 . C116 . H1161 . 120.1 no
P1 . C121 . C122 . 122.7(3) yes
P1 . C121 . C126 . 119.2(4) yes
C122 . C121 . C126 . 117.9(4) yes
C121 . C122 . C123 . 121.5(4) yes
C121 . C122 . H1221 . 119.0 no
C123 . C122 . H1221 . 119.5 no
C122 . C123 . C124 . 119.9(5) yes
C122 . C123 . H1231 . 120.2 no
C124 . C123 . H1231 . 119.9 no
C123 . C124 . C125 . 119.5(5) yes
C123 . C124 . H1241 . 120.1 no
C125 . C124 . H1241 . 120.4 no
C124 . C125 . C126 . 121.3(5) yes
C124 . C125 . H1251 . 119.9 no
C126 . C125 . H1251 . 118.8 no
C125 . C126 . C121 . 119.8(5) yes
C125 . C126 . H1261 . 120.3 no
C121 . C126 . H1261 . 119.9 no
P1 . C131 . C132 . 119.1(3) yes
P1 . C131 . C136 . 121.6(3) yes
C132 . C131 . C136 . 119.0(4) yes
C131 . C132 . C133 . 119.3(4) yes
C131 . C132 . H1321 . 120.5 no
C133 . C132 . H1321 . 120.1 no
C132 . C133 . C134 . 121.1(5) yes
C132 . C133 . H1331 . 119.0 no
C134 . C133 . H1331 . 119.9 no
C133 . C134 . C135 . 119.9(4) yes
C133 . C134 . H1341 . 119.8 no
C135 . C134 . H1341 . 120.3 no
C134 . C135 . C136 . 119.7(5) yes
C134 . C135 . H1351 . 120.7 no
C136 . C135 . H1351 . 119.6 no
C131 . C136 . C135 . 120.8(4) yes
C131 . C136 . H1361 . 120.2 no
C135 . C136 . H1361 . 119.0 no
P2 . C211 . C212 . 119.2(3) yes
P2 . C211 . C216 . 121.3(3) yes
C212 . C211 . C216 . 119.1(4) yes
C211 . C212 . C213 . 119.5(4) yes
C211 . C212 . H2121 . 120.5 no
C213 . C212 . H2121 . 119.9 no
C212 . C213 . C214 . 121.2(4) yes
C212 . C213 . H2131 . 118.5 no
C214 . C213 . H2131 . 120.3 no
C213 . C214 . C215 . 120.1(4) yes
C213 . C214 . H2141 . 120.4 no
C215 . C214 . H2141 . 119.4 no
C214 . C215 . C216 . 119.5(4) yes
C214 . C215 . H2151 . 120.3 no
C216 . C215 . H2151 . 120.2 no
C211 . C216 . C215 . 120.5(4) yes
C211 . C216 . H2161 . 120.2 no
C215 . C216 . H2161 . 119.3 no
P2 . C221 . C222 . 119.2(3) yes
P2 . C221 . C226 . 122.4(3) yes
C222 . C221 . C226 . 118.2(4) yes
C221 . C222 . C223 . 121.7(4) yes
C221 . C222 . H2221 . 119.5 no
C223 . C222 . H2221 . 118.7 no
C222 . C223 . C224 . 119.8(4) yes
C222 . C223 . H2231 . 120.1 no
C224 . C223 . H2231 . 120.1 no
C223 . C224 . C225 . 119.1(4) yes
C223 . C224 . H2241 . 119.8 no
C225 . C224 . H2241 . 121.1 no
C224 . C225 . C226 . 122.1(4) yes
C224 . C225 . H2251 . 119.5 no
C226 . C225 . H2251 . 118.5 no
C225 . C226 . C221 . 119.1(4) yes
C225 . C226 . H2261 . 121.1 no
C221 . C226 . H2261 . 119.8 no
P2 . C231 . C232 . 120.2(3) yes
P2 . C231 . C236 . 121.3(3) yes
C232 . C231 . C236 . 118.2(4) yes
C231 . C232 . C233 . 120.6(4) yes
C231 . C232 . H2321 . 118.7 no
C233 . C232 . H2321 . 120.7 no
C232 . C233 . C234 . 120.7(4) yes
C232 . C233 . H2331 . 119.3 no
C234 . C233 . H2331 . 120.0 no
C233 . C234 . C235 . 119.3(4) yes
C233 . C234 . H2341 . 120.2 no
C235 . C234 . H2341 . 120.5 no
C234 . C235 . C236 . 120.4(4) yes
C234 . C235 . H2351 . 119.4 no
C236 . C235 . H2351 . 120.1 no
C231 . C236 . C235 . 120.5(4) yes
C231 . C236 . H2361 . 119.4 no
C235 . C236 . H2361 . 120.0 no
P3 . C311 . C312 . 123.0(3) yes
P3 . C311 . C316 . 118.9(3) yes
C312 . C311 . C316 . 118.1(4) yes
C311 . C312 . C313 . 121.2(5) yes
C311 . C312 . H3121 . 119.5 no
C313 . C312 . H3121 . 119.3 no
C312 . C313 . C314 . 120.2(5) yes
C312 . C313 . H3131 . 120.0 no
C314 . C313 . H3131 . 119.7 no
C313 . C314 . C315 . 119.7(4) yes
C313 . C314 . H3141 . 120.2 no
C315 . C314 . H3141 . 120.2 no
C314 . C315 . C316 . 120.8(5) yes
C314 . C315 . H3151 . 120.8 no
C316 . C315 . H3151 . 118.4 no
C315 . C316 . C311 . 119.9(4) yes
C315 . C316 . H3161 . 120.2 no
C311 . C316 . H3161 . 119.9 no
P3 . C321 . C322 . 120.8(3) yes
P3 . C321 . C326 . 120.3(4) yes
C322 . C321 . C326 . 118.8(4) yes
C321 . C322 . C323 . 121.0(5) yes
C321 . C322 . H3221 . 119.5 no
C323 . C322 . H3221 . 119.5 no
C322 . C323 . C324 . 120.5(6) yes
C322 . C323 . H3231 . 119.8 no
C324 . C323 . H3231 . 119.7 no
C323 . C324 . C325 . 120.1(5) yes
C323 . C324 . H3241 . 120.5 no
C325 . C324 . H3241 . 119.4 no
C324 . C325 . C326 . 120.8(6) yes
C324 . C325 . H3251 . 120.0 no
C326 . C325 . H3251 . 119.3 no
C325 . C326 . C321 . 118.8(6) yes
C325 . C326 . H3261 . 120.9 no
C321 . C326 . H3261 . 120.3 no
P3 . C331 . C332 . 124.2(3) yes
P3 . C331 . C336 . 118.8(3) yes
C332 . C331 . C336 . 117.0(4) yes
C331 . C332 . C333 . 120.7(4) yes
C331 . C332 . H3321 . 119.3 no
C333 . C332 . H3321 . 120.0 no
C332 . C333 . C334 . 121.9(5) yes
C332 . C333 . H3331 . 118.9 no
C334 . C333 . H3331 . 119.3 no
C333 . C334 . C335 . 118.7(5) yes
C333 . C334 . H3341 . 121.0 no
C335 . C334 . H3341 . 120.3 no
C334 . C335 . C336 . 119.9(4) yes
C334 . C335 . H3351 . 119.5 no
C336 . C335 . H3351 . 120.6 no
C331 . C336 . C335 . 121.9(4) yes
C331 . C336 . H3361 . 117.8 no
C335 . C336 . H3361 . 120.3 no
P4 . C411 . C412 . 117.8(3) yes
P4 . C411 . C416 . 123.7(3) yes
C412 . C411 . C416 . 118.5(4) yes
C411 . C412 . C413 . 120.7(4) yes
C411 . C412 . H4121 . 120.2 no
C413 . C412 . H4121 . 119.1 no
C412 . C413 . C414 . 120.1(4) yes
C412 . C413 . H4131 . 119.5 no
C414 . C413 . H4131 . 120.4 no
C413 . C414 . C415 . 120.3(4) yes
C413 . C414 . H4141 . 119.8 no
C415 . C414 . H4141 . 119.9 no
C414 . C415 . C416 . 120.3(4) yes
C414 . C415 . H4151 . 120.5 no
C416 . C415 . H4151 . 119.2 no
C411 . C416 . C415 . 120.1(4) yes
C411 . C416 . H4161 . 120.0 no
C415 . C416 . H4161 . 119.9 no
P4 . C421 . C422 . 118.8(4) yes
P4 . C421 . C426 . 122.2(4) yes
C422 . C421 . C426 . 118.7(4) yes
C421 . C422 . C423 . 120.8(6) yes
C421 . C422 . H4221 . 120.0 no
C423 . C422 . H4221 . 119.2 no
C422 . C423 . C424 . 119.4(6) yes
C422 . C423 . H4231 . 119.8 no
C424 . C423 . H4231 . 120.8 no
C423 . C424 . C425 . 120.5(5) yes
C423 . C424 . H4241 . 120.1 no
C425 . C424 . H4241 . 119.4 no
C424 . C425 . C426 . 120.0(5) yes
C424 . C425 . H4251 . 119.7 no
C426 . C425 . H4251 . 120.3 no
C425 . C426 . C421 . 120.5(5) yes
C425 . C426 . H4261 . 120.1 no
C421 . C426 . H4261 . 119.5 no
P4 . C431 . C432 . 120.8(3) yes
P4 . C431 . C436 . 120.8(3) yes
C432 . C431 . C436 . 118.4(4) yes
C431 . C432 . C433 . 120.6(4) yes
C431 . C432 . H4321 . 119.3 no
C433 . C432 . H4321 . 120.1 no
C432 . C433 . C434 . 119.9(5) yes
C432 . C433 . H4331 . 120.1 no
C434 . C433 . H4331 . 120.0 no
C433 . C434 . C435 . 119.3(5) yes
C433 . C434 . H4341 . 120.3 no
C435 . C434 . H4341 . 120.3 no
C434 . C435 . C436 . 121.7(4) yes
C434 . C435 . H4351 . 118.9 no
C436 . C435 . H4351 . 119.4 no
C435 . C436 . C431 . 120.1(4) yes
C435 . C436 . H4361 . 120.8 no
C431 . C436 . H4361 . 119.1 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
C116 . H1161 . C136 . 126.00 0.930 2.595 3.225(7) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 30/07/15 at 14:37:29
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
FIX C(17, U[33]) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 30/07/15 at 14:37:29
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
U(IJ) 0.0, 0.02 = SI(1) TO C(12) 
REM U(IJ) 0.0, 0.02 = SI(2) TO C(17) 
REM U(IJ) 0.0, 0.02 = C(16) TO C(17) 
REM 
REM LIMIT C(17, U[33]) 
REM 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
####################################################################### 
# 
# 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_mb11(JasRedo)
_database_code_depnum_ccdc_archive 'CCDC 1034537'
_audit_update_record             
;
2014-11-17 deposited with the CCDC.	2019-09-16 downloaded from the CCDC.
;
_audit_creation_date             14-11-16
_audit_creation_method           CRYSTALS_ver_14.40

_oxford_structure_analysis_title 'sir: ---- maxus'
_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                   27.361(5)
_cell_length_b                   10.355(5)
_cell_length_c                   29.764(5)
_cell_angle_alpha                90
_cell_angle_beta                 112.705(5)
_cell_angle_gamma                90
_cell_volume                     7779(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 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ru -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928
5.3787 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C80 H60 Cl2 O4 P4 Ru2 
# Dc =      1.27 Fooo =   3352.00 Mu =      5.84 M =   1482.29
# Found Formula = C82 H64 Cl6 O4 P4 Ru2 
# Dc =      1.41 FOOO =   3352.00 Mu =      7.25 M =   1652.16

_chemical_formula_sum            'C82 H64 Cl6 O4 P4 Ru2'
_chemical_formula_moiety         'C80 H60 Cl2 O4 P4 Ru2, 2(C1 H2 Cl2)'
_chemical_compound_source        'Research School of Chemistry'
_chemical_formula_weight         1652.16


_cell_measurement_reflns_used    0
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25
_cell_measurement_temperature    200

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.101
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_max          0.160

_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             3352
_exptl_absorpt_coefficient_mu    0.725

# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.050
0 1 0 0.070
0 -1 0 0.090
0 0 1 0.050
4 -1 0 0.048
1 0 0 0.029
0 -3 -2 0.090
1 0 -2 0.037
-4 0 3 0.071


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

# 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 0.895 0.250 302 102 ' '
2 0.500 0.602 0.750 302 102 ' '
_platon_squeeze_details          
;
;

# For a Kappa CCD, set Tmin to 1.0 and 
# Tmax to the ratio of max:min frame scales in scale_all.log 
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_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      200
_diffrn_reflns_number            112255
_reflns_number_total             12367
_diffrn_reflns_av_R_equivalents  0.081
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 12367 
# Theoretical number of reflections is about 24752 


_diffrn_reflns_theta_min         1.613
_diffrn_reflns_theta_max         24.110
_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        24.110
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_reflns_limit_h_min              -31
_reflns_limit_h_max              29
_reflns_limit_k_min              0
_reflns_limit_k_max              11
_reflns_limit_l_min              0
_reflns_limit_l_max              34

_oxford_diffrn_Wilson_B_factor   2.67
_oxford_diffrn_Wilson_scale      92.13

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

_refine_diff_density_min         -1.34
_refine_diff_density_max         5.57


# 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         12357
_refine_ls_number_restraints     24
_refine_ls_number_parameters     883
_oxford_refine_ls_R_factor_ref   0.1026
_refine_ls_wR_factor_ref         0.2300
_refine_ls_goodness_of_fit_ref   0.9676
_refine_ls_shift/su_max          0.0016661
_refine_ls_shift/su_mean         0.0000491


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        12357
_refine_ls_R_factor_all          0.1026
_refine_ls_wR_factor_all         0.2300

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                9079
_refine_ls_R_factor_gt           0.0772
_refine_ls_wR_factor_gt          0.1937

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


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 43.2 67.2 33.0 8.04 
;

# 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
Cl1 Cl 0.66551(7) -0.09425(15) 0.55500(6) 0.0393 1.0000 Uani . . . . . .
Cl2 Cl 0.86628(8) -0.10595(16) 0.88488(6) 0.0435 1.0000 Uani . . . . . .
Cl201 Cl 1.00343(19) 0.1112(4) 0.65366(19) 0.1299 1.0000 Uani . U . . . .
Cl202 Cl 0.9962(3) 0.1785(7) 0.5591(2) 0.1895 1.0000 Uani . U . . . .
Cl301 Cl 0.40625(16) 0.1082(6) 0.58865(15) 0.1373 1.0000 Uani . U . . . .
Cl302 Cl 0.42895(18) 0.3824(6) 0.5813(2) 0.1890 1.0000 Uani . U . . . .
O5 O 0.7560(2) 0.3801(5) 0.6117(2) 0.0484 1.0000 Uani . . . . . .
O6 O 0.6567(2) 0.2048(6) 0.46939(19) 0.0579 1.0000 Uani . . . . . .
O7 O 0.7708(2) 0.3643(5) 0.8302(2) 0.0545 1.0000 Uani . . . . . .
O8 O 0.8764(3) 0.1821(6) 0.9717(2) 0.0667 1.0000 Uani . . . . . .
P1 P 0.62720(7) 0.19070(16) 0.58947(6) 0.0314 1.0000 Uani . . . . . .
P2 P 0.78686(7) 0.05048(16) 0.57429(6) 0.0316 1.0000 Uani . . . . . .
P3 P 0.74426(7) 0.03378(17) 0.86895(6) 0.0353 1.0000 Uani . . . . . .
P4 P 0.90002(7) 0.18257(17) 0.84839(6) 0.0355 1.0000 Uani . . . . . .
Ru1 Ru 0.70502(2) 0.12325(5) 0.577174(17) 0.0288 1.0000 Uani . . . . . .
Ru2 Ru 0.82459(2) 0.10938(5) 0.863426(18) 0.0321 1.0000 Uani . . . . . .
C1 C 0.7362(3) 0.0857(6) 0.6506(2) 0.0326 1.0000 Uani . . . . . .
C2 C 0.7547(3) 0.0812(6) 0.6949(2) 0.0340 1.0000 Uani . . . . . .
C3 C 0.7729(3) 0.0744(7) 0.7454(2) 0.0353 1.0000 Uani . . . . . .
C4 C 0.7914(3) 0.0739(7) 0.7900(2) 0.0375 1.0000 Uani . . . . . .
C5 C 0.7363(3) 0.2844(7) 0.5976(2) 0.0356 1.0000 Uani . . . . . .
C6 C 0.6746(3) 0.1706(6) 0.5090(2) 0.0367 1.0000 Uani . . . . . .
C7 C 0.7919(3) 0.2704(7) 0.8440(2) 0.0387 1.0000 Uani . . . . . .
C8 C 0.8575(3) 0.1524(7) 0.9324(3) 0.0424 1.0000 Uani . . . . . .
C11 C 0.6038(3) 0.0964(7) 0.6294(2) 0.0359 1.0000 Uani . . . . . .
C12 C 0.6266(3) -0.0213(7) 0.6497(3) 0.0427 1.0000 Uani . . . . . .
C13 C 0.6076(3) -0.0892(7) 0.6803(3) 0.0485 1.0000 Uani . . . . . .
C14 C 0.5666(4) -0.0390(9) 0.6904(3) 0.0570 1.0000 Uani . . . . . .
C15 C 0.5436(3) 0.0767(10) 0.6705(3) 0.0563 1.0000 Uani . . . . . .
C16 C 0.5617(3) 0.1442(8) 0.6397(3) 0.0497 1.0000 Uani . . . . . .
C21 C 0.5662(3) 0.2095(7) 0.5346(2) 0.0383 1.0000 Uani . . . . . .
C22 C 0.5550(3) 0.1170(7) 0.4984(3) 0.0498 1.0000 Uani . . . . . .
C23 C 0.5088(4) 0.1256(9) 0.4567(3) 0.0599 1.0000 Uani . . . . . .
C24 C 0.4729(3) 0.2237(10) 0.4510(3) 0.0672 1.0000 Uani . . . . . .
C25 C 0.4835(3) 0.3145(10) 0.4880(3) 0.0611 1.0000 Uani . . . . . .
C26 C 0.5301(3) 0.3086(8) 0.5291(3) 0.0535 1.0000 Uani . . . . . .
C31 C 0.6410(3) 0.3478(6) 0.6181(3) 0.0366 1.0000 Uani . . . . . .
C32 C 0.6652(3) 0.3560(7) 0.6690(3) 0.0429 1.0000 Uani . . . . . .
C33 C 0.6856(4) 0.4719(8) 0.6919(3) 0.0577 1.0000 Uani . . . . . .
C34 C 0.6810(4) 0.5824(8) 0.6644(4) 0.0641 1.0000 Uani . . . . . .
C35 C 0.6580(4) 0.5772(7) 0.6148(4) 0.0590 1.0000 Uani . . . . . .
C36 C 0.6374(3) 0.4621(7) 0.5909(3) 0.0462 1.0000 Uani . . . . . .
C41 C 0.8171(3) -0.0941(7) 0.6093(2) 0.0387 1.0000 Uani . . . . . .
C42 C 0.8670(3) -0.1336(8) 0.6117(3) 0.0482 1.0000 Uani . . . . . .
C43 C 0.8888(3) -0.2490(8) 0.6343(3) 0.0476 1.0000 Uani . . . . . .
C44 C 0.8618(3) -0.3260(7) 0.6549(3) 0.0469 1.0000 Uani . . . . . .
C45 C 0.8127(3) -0.2857(7) 0.6525(3) 0.0470 1.0000 Uani . . . . . .
C46 C 0.7899(3) -0.1695(7) 0.6299(3) 0.0398 1.0000 Uani . . . . . .
C51 C 0.7868(3) 0.0091(6) 0.5145(2) 0.0358 1.0000 Uani . . . . . .
C52 C 0.8315(3) 0.0288(7) 0.5027(3) 0.0441 1.0000 Uani . . . . . .
C53 C 0.8313(4) -0.0146(9) 0.4588(3) 0.0576 1.0000 Uani . . . . . .
C54 C 0.7880(4) -0.0774(9) 0.4261(3) 0.0591 1.0000 Uani . . . . . .
C55 C 0.7445(4) -0.0964(8) 0.4370(3) 0.0548 1.0000 Uani . . . . . .
C56 C 0.7433(3) -0.0530(7) 0.4812(3) 0.0448 1.0000 Uani . . . . . .
C61 C 0.8384(3) 0.1743(7) 0.5983(2) 0.0385 1.0000 Uani . . . . . .
C62 C 0.8700(3) 0.1782(7) 0.6474(3) 0.0465 1.0000 Uani . . . . . .
C63 C 0.9054(4) 0.2791(8) 0.6659(3) 0.0570 1.0000 Uani . . . . . .
C64 C 0.9097(3) 0.3764(7) 0.6355(3) 0.0513 1.0000 Uani . . . . . .
C65 C 0.8762(3) 0.3738(7) 0.5868(3) 0.0472 1.0000 Uani . . . . . .
C66 C 0.8410(3) 0.2774(7) 0.5683(3) 0.0428 1.0000 Uani . . . . . .
C71 C 0.7127(3) -0.1110(6) 0.8349(2) 0.0382 1.0000 Uani . . . . . .
C72 C 0.7387(3) -0.1864(7) 0.8131(3) 0.0483 1.0000 Uani . . . . . .
C73 C 0.7162(3) -0.3026(8) 0.7901(3) 0.0535 1.0000 Uani . . . . . .
C74 C 0.6676(4) -0.3378(8) 0.7886(3) 0.0611 1.0000 Uani . . . . . .
C75 C 0.6408(4) -0.2622(8) 0.8096(3) 0.0593 1.0000 Uani . . . . . .
C76 C 0.6639(3) -0.1479(8) 0.8335(3) 0.0516 1.0000 Uani . . . . . .
C81 C 0.6928(3) 0.1548(6) 0.8462(2) 0.0380 1.0000 Uani . . . . . .
C82 C 0.6907(3) 0.2591(8) 0.8749(3) 0.0479 1.0000 Uani . . . . . .
C83 C 0.6539(4) 0.3554(8) 0.8569(3) 0.0577 1.0000 Uani . . . . . .
C84 C 0.6183(3) 0.3543(8) 0.8091(4) 0.0602 1.0000 Uani . . . . . .
C85 C 0.6220(4) 0.2545(8) 0.7787(3) 0.0605 1.0000 Uani . . . . . .
C86 C 0.6587(3) 0.1560(8) 0.7972(3) 0.0484 1.0000 Uani . . . . . .
C91 C 0.7480(3) -0.0073(7) 0.9298(2) 0.0386 1.0000 Uani . . . . . .
C92 C 0.7070(4) 0.0191(9) 0.9464(3) 0.0626 1.0000 Uani . . . . . .
C93 C 0.7108(4) -0.0212(10) 0.9915(3) 0.0692 1.0000 Uani . . . . . .
C94 C 0.7542(5) -0.0922(9) 1.0209(3) 0.0653 1.0000 Uani . . . . . .
C95 C 0.7952(4) -0.1163(8) 1.0058(3) 0.0530 1.0000 Uani . . . . . .
C96 C 0.7914(3) -0.0765(8) 0.9602(3) 0.0475 1.0000 Uani . . . . . .
C101 C 0.9238(3) 0.0912(7) 0.8079(2) 0.0383 1.0000 Uani . . . . . .
C102 C 0.9655(3) 0.1423(8) 0.7978(3) 0.0465 1.0000 Uani . . . . . .
C103 C 0.9855(3) 0.0759(9) 0.7678(3) 0.0507 1.0000 Uani . . . . . .
C104 C 0.9645(3) -0.0392(9) 0.7491(3) 0.0584 1.0000 Uani . . . . . .
C105 C 0.9228(4) -0.0924(8) 0.7587(3) 0.0608 1.0000 Uani . . . . . .
C106 C 0.9026(3) -0.0287(7) 0.7880(3) 0.0448 1.0000 Uani . . . . . .
C111 C 0.8842(3) 0.3410(6) 0.8200(3) 0.0412 1.0000 Uani . . . . . .
C112 C 0.8835(3) 0.4501(8) 0.8480(3) 0.0502 1.0000 Uani . . . . . .
C113 C 0.8631(4) 0.5663(8) 0.8243(4) 0.0617 1.0000 Uani . . . . . .
C114 C 0.8428(4) 0.5747(8) 0.7743(4) 0.0599 1.0000 Uani . . . . . .
C115 C 0.8426(4) 0.4671(8) 0.7480(3) 0.0581 1.0000 Uani . . . . . .
C116 C 0.8620(3) 0.3505(8) 0.7696(3) 0.0467 1.0000 Uani . . . . . .
C121 C 0.9626(3) 0.1992(7) 0.9016(2) 0.0415 1.0000 Uani . . . . . .
C122 C 0.9819(4) 0.0903(9) 0.9300(3) 0.0655 1.0000 Uani . . . . . .
C123 C 1.0313(5) 0.0932(11) 0.9678(4) 0.0863 1.0000 Uani . . . . . .
C124 C 1.0594(4) 0.2053(12) 0.9796(3) 0.0737 1.0000 Uani . . . . . .
C125 C 1.0411(3) 0.3161(10) 0.9524(3) 0.0645 1.0000 Uani . . . . . .
C126 C 0.9936(3) 0.3103(8) 0.9116(3) 0.0567 1.0000 Uani . . . . . .
C201 C 1.0131(7) 0.2249(17) 0.6174(7) 0.1301 1.0000 Uani . U . . . .
C301 C 0.3947(7) 0.250(2) 0.5551(8) 0.1746 1.0000 Uani . U . . . .
H121 H 0.6551 -0.0554 0.6426 0.0512 1.0000 Uiso . . . . . .
H131 H 0.6231 -0.1694 0.6939 0.0581 1.0000 Uiso . . . . . .
H141 H 0.5539 -0.0845 0.7114 0.0686 1.0000 Uiso . . . . . .
H151 H 0.5152 0.1102 0.6778 0.0676 1.0000 Uiso . . . . . .
H161 H 0.5453 0.2232 0.6257 0.0597 1.0000 Uiso . . . . . .
H221 H 0.5788 0.0475 0.5020 0.0597 1.0000 Uiso . . . . . .
H231 H 0.5019 0.0628 0.4317 0.0718 1.0000 Uiso . . . . . .
H241 H 0.4415 0.2293 0.4224 0.0807 1.0000 Uiso . . . . . .
H251 H 0.4586 0.3810 0.4850 0.0732 1.0000 Uiso . . . . . .
H261 H 0.5373 0.3727 0.5537 0.0642 1.0000 Uiso . . . . . .
H321 H 0.6677 0.2810 0.6882 0.0516 1.0000 Uiso . . . . . .
H331 H 0.7027 0.4756 0.7264 0.0694 1.0000 Uiso . . . . . .
H341 H 0.6939 0.6623 0.6801 0.0768 1.0000 Uiso . . . . . .
H351 H 0.6561 0.6532 0.5963 0.0705 1.0000 Uiso . . . . . .
H361 H 0.6209 0.4603 0.5563 0.0554 1.0000 Uiso . . . . . .
H421 H 0.8860 -0.0812 0.5978 0.0578 1.0000 Uiso . . . . . .
H431 H 0.9226 -0.2753 0.6357 0.0570 1.0000 Uiso . . . . . .
H441 H 0.8766 -0.4050 0.6703 0.0564 1.0000 Uiso . . . . . .
H451 H 0.7940 -0.3381 0.6667 0.0565 1.0000 Uiso . . . . . .
H461 H 0.7561 -0.1434 0.6287 0.0477 1.0000 Uiso . . . . . .
H521 H 0.8617 0.0722 0.5250 0.0530 1.0000 Uiso . . . . . .
H531 H 0.8616 -0.0011 0.4511 0.0688 1.0000 Uiso . . . . . .
H541 H 0.7882 -0.1074 0.3960 0.0709 1.0000 Uiso . . . . . .
H551 H 0.7146 -0.1396 0.4143 0.0657 1.0000 Uiso . . . . . .
H561 H 0.7126 -0.0663 0.4882 0.0538 1.0000 Uiso . . . . . .
H621 H 0.8675 0.1119 0.6685 0.0558 1.0000 Uiso . . . . . .
H631 H 0.9270 0.2816 0.6997 0.0683 1.0000 Uiso . . . . . .
H641 H 0.9351 0.4433 0.6479 0.0615 1.0000 Uiso . . . . . .
H651 H 0.8779 0.4415 0.5660 0.0565 1.0000 Uiso . . . . . .
H661 H 0.8179 0.2788 0.5349 0.0514 1.0000 Uiso . . . . . .
H721 H 0.7721 -0.1597 0.8135 0.0578 1.0000 Uiso . . . . . .
H731 H 0.7345 -0.3559 0.7758 0.0642 1.0000 Uiso . . . . . .
H741 H 0.6520 -0.4159 0.7728 0.0732 1.0000 Uiso . . . . . .
H751 H 0.6068 -0.2875 0.8080 0.0714 1.0000 Uiso . . . . . .
H761 H 0.6460 -0.0962 0.8486 0.0619 1.0000 Uiso . . . . . .
H821 H 0.7153 0.2637 0.9077 0.0575 1.0000 Uiso . . . . . .
H831 H 0.6528 0.4241 0.8777 0.0694 1.0000 Uiso . . . . . .
H841 H 0.5920 0.4193 0.7970 0.0723 1.0000 Uiso . . . . . .
H851 H 0.5992 0.2544 0.7453 0.0727 1.0000 Uiso . . . . . .
H861 H 0.6605 0.0885 0.7763 0.0582 1.0000 Uiso . . . . . .
H921 H 0.6765 0.0653 0.9261 0.0752 1.0000 Uiso . . . . . .
H931 H 0.6834 -0.0006 1.0025 0.0833 1.0000 Uiso . . . . . .
H941 H 0.7559 -0.1240 1.0514 0.0783 1.0000 Uiso . . . . . .
H951 H 0.8260 -0.1604 1.0269 0.0633 1.0000 Uiso . . . . . .
H961 H 0.8191 -0.0970 0.9496 0.0570 1.0000 Uiso . . . . . .
H1021 H 0.9804 0.2230 0.8114 0.0558 1.0000 Uiso . . . . . .
H1031 H 1.0137 0.1114 0.7607 0.0608 1.0000 Uiso . . . . . .
H1041 H 0.9784 -0.0848 0.7290 0.0698 1.0000 Uiso . . . . . .
H1051 H 0.9083 -0.1733 0.7448 0.0732 1.0000 Uiso . . . . . .
H1061 H 0.8743 -0.0654 0.7947 0.0537 1.0000 Uiso . . . . . .
H1121 H 0.8967 0.4448 0.8825 0.0601 1.0000 Uiso . . . . . .
H1131 H 0.8632 0.6408 0.8431 0.0741 1.0000 Uiso . . . . . .
H1141 H 0.8291 0.6540 0.7583 0.0718 1.0000 Uiso . . . . . .
H1151 H 0.8286 0.4726 0.7135 0.0696 1.0000 Uiso . . . . . .
H1161 H 0.8602 0.2767 0.7501 0.0561 1.0000 Uiso . . . . . .
H1221 H 0.9613 0.0137 0.9236 0.0787 1.0000 Uiso . . . . . .
H1231 H 1.0455 0.0168 0.9857 0.1030 1.0000 Uiso . . . . . .
H1241 H 1.0923 0.2072 1.0068 0.0884 1.0000 Uiso . . . . . .
H1251 H 1.0606 0.3946 0.9612 0.0774 1.0000 Uiso . . . . . .
H1261 H 0.9822 0.3829 0.8906 0.0680 1.0000 Uiso . . . . . .
H2011 H 1.0495 0.2477 0.6301 0.1554 1.0000 Uiso . . . . . .
H2012 H 0.9924 0.2986 0.6177 0.1554 1.0000 Uiso . . . . . .
H3011 H 0.3583 0.2696 0.5459 0.2094 1.0000 Uiso . . . . . .
H3012 H 0.4021 0.2322 0.5272 0.2094 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.10251(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 . Ru1 . 2.4751(19) yes
Cl2 . Ru2 . 2.474(2) yes
Cl201 . C201 . 1.685(17) yes
Cl202 . C201 . 1.686(18) yes
Cl301 . C301 . 1.74(3) yes
Cl302 . C301 . 1.671(19) yes
O5 . C5 . 1.128(8) yes
O6 . C6 . 1.145(8) yes
O7 . C7 . 1.124(9) yes
O8 . C8 . 1.125(9) yes
P1 . Ru1 . 2.3994(18) yes
P1 . C11 . 1.835(7) yes
P1 . C21 . 1.840(7) yes
P1 . C31 . 1.807(7) yes
P2 . Ru1 . 2.3954(18) yes
P2 . C41 . 1.829(7) yes
P2 . C51 . 1.830(7) yes
P2 . C61 . 1.834(7) yes
P3 . Ru2 . 2.3979(19) yes
P3 . C71 . 1.828(7) yes
P3 . C81 . 1.809(7) yes
P3 . C91 . 1.823(6) yes
P4 . Ru2 . 2.397(2) yes
P4 . C101 . 1.837(7) yes
P4 . C111 . 1.820(7) yes
P4 . C121 . 1.837(7) yes
Ru1 . C1 . 2.054(6) yes
Ru1 . C5 . 1.867(7) yes
Ru1 . C6 . 1.935(7) yes
Ru2 . C4 . 2.051(7) yes
Ru2 . C7 . 1.875(8) yes
Ru2 . C8 . 1.948(7) yes
C1 . C2 . 1.216(9) yes
C2 . C3 . 1.392(10) yes
C3 . C4 . 1.225(9) yes
C11 . C12 . 1.396(10) yes
C11 . C16 . 1.390(11) yes
C12 . C13 . 1.399(10) yes
C12 . H121 . 0.949 no
C13 . C14 . 1.373(12) yes
C13 . H131 . 0.950 no
C14 . C15 . 1.376(13) yes
C14 . H141 . 0.949 no
C15 . C16 . 1.387(11) yes
C15 . H151 . 0.949 no
C16 . H161 . 0.949 no
C21 . C22 . 1.385(11) yes
C21 . C26 . 1.391(10) yes
C22 . C23 . 1.390(11) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.377(13) yes
C23 . H231 . 0.950 no
C24 . C25 . 1.390(13) yes
C24 . H241 . 0.950 no
C25 . C26 . 1.387(11) yes
C25 . H251 . 0.949 no
C26 . H261 . 0.950 no
C31 . C32 . 1.405(10) yes
C31 . C36 . 1.415(10) yes
C32 . C33 . 1.386(11) yes
C32 . H321 . 0.950 no
C33 . C34 . 1.385(13) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.363(14) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.391(12) yes
C35 . H351 . 0.950 no
C36 . H361 . 0.950 no
C41 . C42 . 1.402(11) yes
C41 . C46 . 1.375(10) yes
C42 . C43 . 1.388(11) yes
C42 . H421 . 0.949 no
C43 . C44 . 1.379(11) yes
C43 . H431 . 0.950 no
C44 . C45 . 1.383(11) yes
C44 . H441 . 0.949 no
C45 . C46 . 1.402(10) yes
C45 . H451 . 0.949 no
C46 . H461 . 0.950 no
C51 . C52 . 1.410(10) yes
C51 . C56 . 1.379(10) yes
C52 . C53 . 1.382(11) yes
C52 . H521 . 0.949 no
C53 . C54 . 1.373(13) yes
C53 . H531 . 0.950 no
C54 . C55 . 1.363(13) yes
C54 . H541 . 0.950 no
C55 . C56 . 1.404(11) yes
C55 . H551 . 0.949 no
C56 . H561 . 0.949 no
C61 . C62 . 1.382(10) yes
C61 . C66 . 1.412(10) yes
C62 . C63 . 1.386(11) yes
C62 . H621 . 0.949 no
C63 . C64 . 1.388(12) yes
C63 . H631 . 0.950 no
C64 . C65 . 1.385(12) yes
C64 . H641 . 0.949 no
C65 . C66 . 1.347(11) yes
C65 . H651 . 0.950 no
C66 . H661 . 0.950 no
C71 . C72 . 1.378(11) yes
C71 . C76 . 1.373(11) yes
C72 . C73 . 1.404(11) yes
C72 . H721 . 0.950 no
C73 . C74 . 1.362(13) yes
C73 . H731 . 0.949 no
C74 . C75 . 1.377(13) yes
C74 . H741 . 0.950 no
C75 . C76 . 1.400(11) yes
C75 . H751 . 0.950 no
C76 . H761 . 0.949 no
C81 . C82 . 1.391(10) yes
C81 . C86 . 1.396(10) yes
C82 . C83 . 1.371(11) yes
C82 . H821 . 0.951 no
C83 . C84 . 1.381(13) yes
C83 . H831 . 0.949 no
C84 . C85 . 1.401(13) yes
C84 . H841 . 0.949 no
C85 . C86 . 1.387(11) yes
C85 . H851 . 0.949 no
C86 . H861 . 0.950 no
C91 . C92 . 1.417(11) yes
C91 . C96 . 1.384(11) yes
C92 . C93 . 1.370(12) yes
C92 . H921 . 0.949 no
C93 . C94 . 1.385(14) yes
C93 . H931 . 0.949 no
C94 . C95 . 1.382(14) yes
C94 . H941 . 0.949 no
C95 . C96 . 1.384(11) yes
C95 . H951 . 0.950 no
C96 . H961 . 0.950 no
C101 . C102 . 1.391(11) yes
C101 . C106 . 1.402(10) yes
C102 . C103 . 1.396(11) yes
C102 . H1021 . 0.950 no
C103 . C104 . 1.347(13) yes
C103 . H1031 . 0.948 no
C104 . C105 . 1.393(14) yes
C104 . H1041 . 0.950 no
C105 . C106 . 1.369(11) yes
C105 . H1051 . 0.949 no
C106 . H1061 . 0.949 no
C111 . C112 . 1.408(11) yes
C111 . C116 . 1.388(10) yes
C112 . C113 . 1.397(12) yes
C112 . H1121 . 0.950 no
C113 . C114 . 1.377(13) yes
C113 . H1131 . 0.951 no
C114 . C115 . 1.360(13) yes
C114 . H1141 . 0.950 no
C115 . C116 . 1.374(11) yes
C115 . H1151 . 0.951 no
C116 . H1161 . 0.950 no
C121 . C122 . 1.386(11) yes
C121 . C126 . 1.391(11) yes
C122 . C123 . 1.386(14) yes
C122 . H1221 . 0.949 no
C123 . C124 . 1.361(16) yes
C123 . H1231 . 0.949 no
C124 . C125 . 1.382(14) yes
C124 . H1241 . 0.950 no
C125 . C126 . 1.397(11) yes
C125 . H1251 . 0.951 no
C126 . H1261 . 0.950 no
C201 . H2011 . 0.948 no
C201 . H2012 . 0.952 no
C301 . H3011 . 0.947 no
C301 . H3012 . 0.943 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 . P1 . C11 . 119.8(2) yes
Ru1 . P1 . C21 . 116.7(2) yes
C11 . P1 . C21 . 102.0(3) yes
Ru1 . P1 . C31 . 107.3(2) yes
C11 . P1 . C31 . 103.6(3) yes
C21 . P1 . C31 . 106.0(3) yes
Ru1 . P2 . C41 . 117.4(2) yes
Ru1 . P2 . C51 . 117.3(2) yes
C41 . P2 . C51 . 101.1(3) yes
Ru1 . P2 . C61 . 110.8(2) yes
C41 . P2 . C61 . 103.8(3) yes
C51 . P2 . C61 . 104.8(3) yes
Ru2 . P3 . C71 . 118.6(2) yes
Ru2 . P3 . C81 . 110.5(2) yes
C71 . P3 . C81 . 103.2(3) yes
Ru2 . P3 . C91 . 116.3(2) yes
C71 . P3 . C91 . 101.1(3) yes
C81 . P3 . C91 . 105.7(3) yes
Ru2 . P4 . C101 . 120.5(2) yes
Ru2 . P4 . C111 . 107.7(2) yes
C101 . P4 . C111 . 103.9(3) yes
Ru2 . P4 . C121 . 116.9(2) yes
C101 . P4 . C121 . 99.5(3) yes
C111 . P4 . C121 . 106.9(3) yes
Cl1 . Ru1 . P1 . 89.06(7) yes
Cl1 . Ru1 . P2 . 91.28(7) yes
P1 . Ru1 . P2 . 173.69(6) yes
Cl1 . Ru1 . C1 . 94.07(19) yes
P1 . Ru1 . C1 . 85.50(19) yes
P2 . Ru1 . C1 . 88.19(19) yes
Cl1 . Ru1 . C5 . 176.8(2) yes
P1 . Ru1 . C5 . 90.7(2) yes
P2 . Ru1 . C5 . 88.6(2) yes
C1 . Ru1 . C5 . 82.7(3) yes
Cl1 . Ru1 . C6 . 89.1(2) yes
P1 . Ru1 . C6 . 92.2(2) yes
P2 . Ru1 . C6 . 94.1(2) yes
C1 . Ru1 . C6 . 176.1(3) yes
C5 . Ru1 . C6 . 94.1(3) yes
Cl2 . Ru2 . P3 . 91.80(8) yes
Cl2 . Ru2 . P4 . 89.36(7) yes
P3 . Ru2 . P4 . 173.70(6) yes
Cl2 . Ru2 . C4 . 94.8(2) yes
P3 . Ru2 . C4 . 88.5(2) yes
P4 . Ru2 . C4 . 85.2(2) yes
Cl2 . Ru2 . C7 . 177.2(2) yes
P3 . Ru2 . C7 . 88.3(2) yes
P4 . Ru2 . C7 . 90.2(2) yes
C4 . Ru2 . C7 . 82.4(3) yes
Cl2 . Ru2 . C8 . 87.4(2) yes
P3 . Ru2 . C8 . 93.7(2) yes
P4 . Ru2 . C8 . 92.5(2) yes
C4 . Ru2 . C8 . 176.8(3) yes
C7 . Ru2 . C8 . 95.4(3) yes
Ru1 . C1 . C2 . 171.3(6) yes
C1 . C2 . C3 . 176.7(7) yes
C2 . C3 . C4 . 175.8(7) yes
Ru2 . C4 . C3 . 169.3(6) yes
Ru1 . C5 . O5 . 177.4(6) yes
Ru1 . C6 . O6 . 176.6(6) yes
Ru2 . C7 . O7 . 176.7(6) yes
Ru2 . C8 . O8 . 177.3(7) yes
P1 . C11 . C12 . 122.3(5) yes
P1 . C11 . C16 . 118.7(6) yes
C12 . C11 . C16 . 119.1(7) yes
C11 . C12 . C13 . 120.2(7) yes
C11 . C12 . H121 . 119.9 no
C13 . C12 . H121 . 119.9 no
C12 . C13 . C14 . 119.6(7) yes
C12 . C13 . H131 . 120.2 no
C14 . C13 . H131 . 120.2 no
C13 . C14 . C15 . 120.7(7) yes
C13 . C14 . H141 . 119.7 no
C15 . C14 . H141 . 119.6 no
C14 . C15 . C16 . 120.2(8) yes
C14 . C15 . H151 . 119.9 no
C16 . C15 . H151 . 119.9 no
C11 . C16 . C15 . 120.2(8) yes
C11 . C16 . H161 . 120.0 no
C15 . C16 . H161 . 119.8 no
P1 . C21 . C22 . 118.1(5) yes
P1 . C21 . C26 . 122.8(6) yes
C22 . C21 . C26 . 119.0(7) yes
C21 . C22 . C23 . 120.2(7) yes
C21 . C22 . H221 . 120.0 no
C23 . C22 . H221 . 119.8 no
C22 . C23 . C24 . 121.0(8) yes
C22 . C23 . H231 . 119.5 no
C24 . C23 . H231 . 119.5 no
C23 . C24 . C25 . 118.8(7) yes
C23 . C24 . H241 . 120.7 no
C25 . C24 . H241 . 120.6 no
C24 . C25 . C26 . 120.6(8) yes
C24 . C25 . H251 . 119.7 no
C26 . C25 . H251 . 119.6 no
C21 . C26 . C25 . 120.3(8) yes
C21 . C26 . H261 . 119.9 no
C25 . C26 . H261 . 119.8 no
P1 . C31 . C32 . 119.3(5) yes
P1 . C31 . C36 . 121.9(5) yes
C32 . C31 . C36 . 117.8(6) yes
C31 . C32 . C33 . 121.0(7) yes
C31 . C32 . H321 . 119.5 no
C33 . C32 . H321 . 119.5 no
C32 . C33 . C34 . 119.8(8) yes
C32 . C33 . H331 . 120.1 no
C34 . C33 . H331 . 120.0 no
C33 . C34 . C35 . 120.4(7) yes
C33 . C34 . H341 . 119.8 no
C35 . C34 . H341 . 119.8 no
C34 . C35 . C36 . 121.0(8) yes
C34 . C35 . H351 . 119.6 no
C36 . C35 . H351 . 119.5 no
C31 . C36 . C35 . 119.9(7) yes
C31 . C36 . H361 . 120.1 no
C35 . C36 . H361 . 120.0 no
P2 . C41 . C42 . 119.0(6) yes
P2 . C41 . C46 . 121.0(5) yes
C42 . C41 . C46 . 119.7(7) yes
C41 . C42 . C43 . 120.2(7) yes
C41 . C42 . H421 . 119.9 no
C43 . C42 . H421 . 119.9 no
C42 . C43 . C44 . 120.7(7) yes
C42 . C43 . H431 . 119.7 no
C44 . C43 . H431 . 119.6 no
C43 . C44 . C45 . 118.6(7) yes
C43 . C44 . H441 . 120.7 no
C45 . C44 . H441 . 120.7 no
C44 . C45 . C46 . 121.8(7) yes
C44 . C45 . H451 . 119.0 no
C46 . C45 . H451 . 119.2 no
C45 . C46 . C41 . 119.0(7) yes
C45 . C46 . H461 . 120.5 no
C41 . C46 . H461 . 120.5 no
P2 . C51 . C52 . 122.2(5) yes
P2 . C51 . C56 . 118.9(5) yes
C52 . C51 . C56 . 118.7(6) yes
C51 . C52 . C53 . 120.1(7) yes
C51 . C52 . H521 . 119.9 no
C53 . C52 . H521 . 120.0 no
C52 . C53 . C54 . 120.8(7) yes
C52 . C53 . H531 . 119.6 no
C54 . C53 . H531 . 119.6 no
C53 . C54 . C55 . 119.6(7) yes
C53 . C54 . H541 . 120.3 no
C55 . C54 . H541 . 120.1 no
C54 . C55 . C56 . 121.1(8) yes
C54 . C55 . H551 . 119.5 no
C56 . C55 . H551 . 119.4 no
C55 . C56 . C51 . 119.8(7) yes
C55 . C56 . H561 . 120.1 no
C51 . C56 . H561 . 120.1 no
P2 . C61 . C62 . 120.4(6) yes
P2 . C61 . C66 . 120.1(5) yes
C62 . C61 . C66 . 118.9(7) yes
C61 . C62 . C63 . 119.8(7) yes
C61 . C62 . H621 . 120.1 no
C63 . C62 . H621 . 120.1 no
C62 . C63 . C64 . 120.8(7) yes
C62 . C63 . H631 . 119.6 no
C64 . C63 . H631 . 119.7 no
C63 . C64 . C65 . 118.6(7) yes
C63 . C64 . H641 . 120.8 no
C65 . C64 . H641 . 120.7 no
C64 . C65 . C66 . 121.5(7) yes
C64 . C65 . H651 . 119.2 no
C66 . C65 . H651 . 119.2 no
C61 . C66 . C65 . 120.3(7) yes
C61 . C66 . H661 . 119.9 no
C65 . C66 . H661 . 119.8 no
P3 . C71 . C72 . 120.4(6) yes
P3 . C71 . C76 . 119.4(6) yes
C72 . C71 . C76 . 120.0(7) yes
C71 . C72 . C73 . 120.4(8) yes
C71 . C72 . H721 . 119.8 no
C73 . C72 . H721 . 119.8 no
C72 . C73 . C74 . 119.0(8) yes
C72 . C73 . H731 . 120.5 no
C74 . C73 . H731 . 120.5 no
C73 . C74 . C75 . 121.2(8) yes
C73 . C74 . H741 . 119.4 no
C75 . C74 . H741 . 119.4 no
C74 . C75 . C76 . 119.7(8) yes
C74 . C75 . H751 . 120.2 no
C76 . C75 . H751 . 120.1 no
C75 . C76 . C71 . 119.7(8) yes
C75 . C76 . H761 . 120.2 no
C71 . C76 . H761 . 120.2 no
P3 . C81 . C82 . 121.3(5) yes
P3 . C81 . C86 . 120.5(5) yes
C82 . C81 . C86 . 117.6(7) yes
C81 . C82 . C83 . 121.7(7) yes
C81 . C82 . H821 . 119.2 no
C83 . C82 . H821 . 119.2 no
C82 . C83 . C84 . 121.0(8) yes
C82 . C83 . H831 . 119.6 no
C84 . C83 . H831 . 119.4 no
C83 . C84 . C85 . 118.2(8) yes
C83 . C84 . H841 . 120.9 no
C85 . C84 . H841 . 120.9 no
C84 . C85 . C86 . 120.5(8) yes
C84 . C85 . H851 . 119.7 no
C86 . C85 . H851 . 119.8 no
C81 . C86 . C85 . 120.8(7) yes
C81 . C86 . H861 . 119.6 no
C85 . C86 . H861 . 119.6 no
P3 . C91 . C92 . 123.6(6) yes
P3 . C91 . C96 . 118.4(6) yes
C92 . C91 . C96 . 117.8(6) yes
C91 . C92 . C93 . 120.9(8) yes
C91 . C92 . H921 . 119.6 no
C93 . C92 . H921 . 119.5 no
C92 . C93 . C94 . 120.2(9) yes
C92 . C93 . H931 . 119.9 no
C94 . C93 . H931 . 119.9 no
C93 . C94 . C95 . 119.8(7) yes
C93 . C94 . H941 . 120.1 no
C95 . C94 . H941 . 120.1 no
C94 . C95 . C96 . 120.2(8) yes
C94 . C95 . H951 . 119.8 no
C96 . C95 . H951 . 120.0 no
C95 . C96 . C91 . 121.1(8) yes
C95 . C96 . H961 . 119.4 no
C91 . C96 . H961 . 119.4 no
P4 . C101 . C102 . 118.2(6) yes
P4 . C101 . C106 . 122.7(6) yes
C102 . C101 . C106 . 119.1(7) yes
C101 . C102 . C103 . 120.5(7) yes
C101 . C102 . H1021 . 119.8 no
C103 . C102 . H1021 . 119.7 no
C102 . C103 . C104 . 119.4(8) yes
C102 . C103 . H1031 . 120.3 no
C104 . C103 . H1031 . 120.2 no
C103 . C104 . C105 . 121.1(8) yes
C103 . C104 . H1041 . 119.4 no
C105 . C104 . H1041 . 119.4 no
C104 . C105 . C106 . 120.3(8) yes
C104 . C105 . H1051 . 119.8 no
C106 . C105 . H1051 . 119.9 no
C101 . C106 . C105 . 119.5(8) yes
C101 . C106 . H1061 . 120.2 no
C105 . C106 . H1061 . 120.3 no
P4 . C111 . C112 . 120.3(6) yes
P4 . C111 . C116 . 119.5(6) yes
C112 . C111 . C116 . 118.8(7) yes
C111 . C112 . C113 . 119.2(7) yes
C111 . C112 . H1121 . 120.4 no
C113 . C112 . H1121 . 120.4 no
C112 . C113 . C114 . 121.0(8) yes
C112 . C113 . H1131 . 119.5 no
C114 . C113 . H1131 . 119.5 no
C113 . C114 . C115 . 118.7(7) yes
C113 . C114 . H1141 . 120.7 no
C115 . C114 . H1141 . 120.6 no
C114 . C115 . C116 . 122.4(8) yes
C114 . C115 . H1151 . 118.9 no
C116 . C115 . H1151 . 118.7 no
C111 . C116 . C115 . 119.8(8) yes
C111 . C116 . H1161 . 120.1 no
C115 . C116 . H1161 . 120.1 no
P4 . C121 . C122 . 117.3(6) yes
P4 . C121 . C126 . 123.4(6) yes
C122 . C121 . C126 . 119.0(7) yes
C121 . C122 . C123 . 120.0(9) yes
C121 . C122 . H1221 . 120.1 no
C123 . C122 . H1221 . 120.0 no
C122 . C123 . C124 . 120.4(9) yes
C122 . C123 . H1231 . 119.7 no
C124 . C123 . H1231 . 119.9 no
C123 . C124 . C125 . 121.1(8) yes
C123 . C124 . H1241 . 119.5 no
C125 . C124 . H1241 . 119.4 no
C124 . C125 . C126 . 118.6(9) yes
C124 . C125 . H1251 . 120.7 no
C126 . C125 . H1251 . 120.7 no
C125 . C126 . C121 . 120.5(8) yes
C125 . C126 . H1261 . 119.7 no
C121 . C126 . H1261 . 119.7 no
Cl202 . C201 . Cl201 . 114.3(11) yes
Cl202 . C201 . H2011 . 108.1 no
Cl201 . C201 . H2011 . 108.6 no
Cl202 . C201 . H2012 . 107.9 no
Cl201 . C201 . H2012 . 108.3 no
H2011 . C201 . H2012 . 109.5 no
Cl301 . C301 . Cl302 . 118.6(13) yes
Cl301 . C301 . H3011 . 106.3 no
Cl302 . C301 . H3011 . 107.4 no
Cl301 . C301 . H3012 . 106.5 no
Cl302 . C301 . H3012 . 107.6 no
H3011 . C301 . H3012 . 110.3 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C12 . H121 . C1 . 121.00 0.949 2.592 3.187(12) yes
C46 . H461 . C1 . 123.00 0.950 2.574 3.197(12) yes
C126 . H1261 . C112 . 123.00 0.950 2.597 3.217(12) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 16/11/14 at 23:56:59
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 16/11/14 at 23:56:59
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM 
U(IJ) 0.0, 0.02 = C(201) TO CL(201) 
U(IJ) 0.0, 0.02 = C(201) TO CL(202) 
REM 
U(IJ) 0.0, 0.01 = C(301) TO CL(301) 
U(IJ) 0.0, 0.01 = C(301) TO CL(302) 
REM 
REM U(IJ) 0.0, 0.01 = C(401) TO CL(401) 
REM U(IJ) 0.0, 0.01 = C(401) TO CL(402) 
REM U(IJ) 0.0, 0.01 = CL(401) TO CL(402) 
REM 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;

# 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
2 0 0 x .
1 1 0 x .
-1 1 1 x .
0 0 4 x .
-1 0 4 x .
2 0 2 x .
-2 0 2 x .
1 0 2 x .
1 1 1 x .
-1 1 2 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_c:\docume~1\admini~1\desktop\newxta~1\mb16\mb16
_database_code_depnum_ccdc_archive 'CCDC 1416016'
_audit_update_record             
;
2015-07-30 deposited with the CCDC.	2019-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
#=====
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H40 Cl2 O2 P2 Ru S'
_chemical_formula_weight         914.77

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.997(5)
_cell_length_b                   13.079(5)
_cell_length_c                   16.586(5)
_cell_angle_alpha                100.126(5)
_cell_angle_beta                 91.282(5)
_cell_angle_gamma                93.454(5)
_cell_volume                     2129.8(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    25660
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.48

_exptl_crystal_description       rod
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             936
_exptl_absorpt_coefficient_mu    0.656
# Absorption correction

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.200
-1 0 0 0.260
0 1 0 0.090
0 -1 0 0.090
0 0 1 0.020
0 0 -1 0.030
-9 -8 0 0.188


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;


_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ' φ and ω scans with CCD '
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0.00
_diffrn_reflns_number            44992
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         27.51
_reflns_number_total             9721
_reflns_number_gt                7234
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0473P)²+1.7547P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0050(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9721
_refine_ls_number_parameters     504
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1091
_refine_ls_wR_factor_gt          0.0960
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.26177(2) 0.256048(18) 0.746241(14) 0.02662(9) Uani 1 1 d . . .
Cl1 Cl 0.30010(18) 0.30973(14) 1.11060(12) 0.1153(5) Uani 1 1 d . . .
S1 S 0.41469(7) 0.27254(6) 0.63383(5) 0.03480(18) Uani 1 1 d . . .
P1 P 0.34861(7) 0.08721(6) 0.74266(5) 0.02805(17) Uani 1 1 d . . .
O1 O 0.0315(2) 0.17539(19) 0.62233(15) 0.0470(6) Uani 1 1 d . . .
C1 C 0.1192(3) 0.2039(2) 0.66759(19) 0.0336(7) Uani 1 1 d . . .
Cl2 Cl 0.55711(17) 0.22832(18) 1.08273(14) 0.1366(7) Uani 1 1 d . . .
P2 P 0.18664(7) 0.42975(6) 0.75540(5) 0.02799(17) Uani 1 1 d . . .
O2 O 0.0745(2) 0.22023(19) 0.88077(15) 0.0506(6) Uani 1 1 d . . .
C2 C 0.1488(3) 0.2359(2) 0.83245(19) 0.0348(7) Uani 1 1 d . . .
C3 C 0.4239(3) 0.3180(3) 0.82611(18) 0.0350(7) Uani 1 1 d . . .
C4 C 0.5126(3) 0.3488(3) 0.87092(19) 0.0540(10) Uani 1 1 d . . .
H4 H 0.5859 0.3741 0.9079 0.065 Uiso 1 1 calc R . .
C5 C 0.4604(3) 0.3329(3) 1.07977(19) 0.0987(19) Uani 1 1 d R . .
H5A H 0.5030 0.3952 1.1159 0.118 Uiso 1 1 calc R . .
H5B H 0.4567 0.3474 1.0232 0.118 Uiso 1 1 calc R . .
C11 C 0.3219(3) 0.2643(2) 0.53997(18) 0.0322(7) Uani 1 1 d . . .
C12 C 0.2770(3) 0.1689(3) 0.49320(19) 0.0355(7) Uani 1 1 d . . .
H12 H 0.2930 0.1065 0.5127 0.043 Uiso 1 1 calc R . .
C13 C 0.2089(3) 0.1634(3) 0.4182(2) 0.0411(8) Uani 1 1 d . . .
H13 H 0.1805 0.0973 0.3870 0.049 Uiso 1 1 calc R . .
C14 C 0.1822(3) 0.2522(3) 0.3885(2) 0.0452(9) Uani 1 1 d . . .
C15 C 0.2280(4) 0.3464(3) 0.4343(2) 0.0507(10) Uani 1 1 d . . .
H15 H 0.2106 0.4084 0.4146 0.061 Uiso 1 1 calc R . .
C16 C 0.2989(3) 0.3538(3) 0.5085(2) 0.0426(8) Uani 1 1 d . . .
H16 H 0.3317 0.4200 0.5376 0.051 Uiso 1 1 calc R . .
C17 C 0.1039(4) 0.2473(4) 0.3082(3) 0.0697(13) Uani 1 1 d . . .
H17A H 0.1334 0.1901 0.2675 0.105 Uiso 1 1 calc R . .
H17B H 0.1197 0.3132 0.2884 0.105 Uiso 1 1 calc R . .
H17C H 0.0080 0.2355 0.3169 0.105 Uiso 1 1 calc R . .
C111 C 0.2782(3) 0.0251(2) 0.82463(19) 0.0366(7) Uani 1 1 d . . .
C112 C 0.1873(4) -0.0607(3) 0.8115(2) 0.0552(10) Uani 1 1 d . . .
H112 H 0.1624 -0.0941 0.7572 0.066 Uiso 1 1 calc R . .
C113 C 0.1327(5) -0.0979(4) 0.8776(3) 0.0834(16) Uani 1 1 d . . .
H113 H 0.0691 -0.1561 0.8682 0.100 Uiso 1 1 calc R . .
C114 C 0.1692(6) -0.0518(4) 0.9565(3) 0.0817(15) Uani 1 1 d . . .
H114 H 0.1309 -0.0776 1.0015 0.098 Uiso 1 1 calc R . .
C115 C 0.2615(6) 0.0318(4) 0.9698(3) 0.0769(14) Uani 1 1 d . . .
H115 H 0.2887 0.0630 1.0242 0.092 Uiso 1 1 calc R . .
C116 C 0.3152(4) 0.0711(3) 0.9047(2) 0.0574(10) Uani 1 1 d . . .
H116 H 0.3778 0.1299 0.9147 0.069 Uiso 1 1 calc R . .
C121 C 0.5285(3) 0.0744(2) 0.75991(18) 0.0331(7) Uani 1 1 d . . .
C122 C 0.5685(3) -0.0142(3) 0.7879(2) 0.0453(8) Uani 1 1 d . . .
H122 H 0.5028 -0.0659 0.7975 0.054 Uiso 1 1 calc R . .
C123 C 0.7027(4) -0.0274(3) 0.8015(2) 0.0535(9) Uani 1 1 d . . .
H123 H 0.7287 -0.0879 0.8206 0.064 Uiso 1 1 calc R . .
C124 C 0.7988(4) 0.0467(3) 0.7876(2) 0.0540(10) Uani 1 1 d . . .
H124 H 0.8909 0.0382 0.7982 0.065 Uiso 1 1 calc R . .
C125 C 0.7613(3) 0.1331(3) 0.7584(3) 0.0530(9) Uani 1 1 d . . .
H125 H 0.8277 0.1837 0.7479 0.064 Uiso 1 1 calc R . .
C126 C 0.6262(3) 0.1469(3) 0.7441(2) 0.0438(8) Uani 1 1 d . . .
H126 H 0.6012 0.2065 0.7234 0.053 Uiso 1 1 calc R . .
C131 C 0.3085(3) -0.0043(2) 0.64751(17) 0.0283(6) Uani 1 1 d . . .
C132 C 0.4088(3) -0.0442(2) 0.59581(18) 0.0315(6) Uani 1 1 d . . .
H132 H 0.5003 -0.0292 0.6129 0.038 Uiso 1 1 calc R . .
C133 C 0.3766(3) -0.1047(2) 0.52054(19) 0.0362(7) Uani 1 1 d . . .
H133 H 0.4459 -0.1305 0.4858 0.043 Uiso 1 1 calc R . .
C134 C 0.2436(3) -0.1284(2) 0.4951(2) 0.0382(7) Uani 1 1 d . . .
H134 H 0.2217 -0.1696 0.4428 0.046 Uiso 1 1 calc R . .
C135 C 0.1428(3) -0.0917(2) 0.54608(19) 0.0363(7) Uani 1 1 d . . .
H135 H 0.0516 -0.1087 0.5291 0.044 Uiso 1 1 calc R . .
C136 C 0.1744(3) -0.0303(2) 0.62159(19) 0.0332(7) Uani 1 1 d . . .
H136 H 0.1046 -0.0055 0.6562 0.040 Uiso 1 1 calc R . .
C211 C 0.1641(3) 0.5024(2) 0.85901(18) 0.0326(6) Uani 1 1 d . . .
C212 C 0.1008(4) 0.5957(3) 0.8689(2) 0.0495(9) Uani 1 1 d . . .
H212 H 0.0689 0.6206 0.8220 0.059 Uiso 1 1 calc R . .
C213 C 0.0842(4) 0.6525(3) 0.9463(2) 0.0547(10) Uani 1 1 d . . .
H213 H 0.0399 0.7155 0.9523 0.066 Uiso 1 1 calc R . .
C214 C 0.1316(3) 0.6179(3) 1.0147(2) 0.0435(8) Uani 1 1 d . . .
H214 H 0.1222 0.6579 1.0677 0.052 Uiso 1 1 calc R . .
C215 C 0.1921(3) 0.5256(3) 1.0061(2) 0.0421(8) Uani 1 1 d . . .
H215 H 0.2227 0.5011 1.0534 0.051 Uiso 1 1 calc R . .
C216 C 0.2093(3) 0.4676(3) 0.92892(19) 0.0369(7) Uani 1 1 d . . .
H216 H 0.2520 0.4039 0.9238 0.044 Uiso 1 1 calc R . .
C222 C 0.2857(3) 0.5262(2) 0.70995(18) 0.0308(6) Uani 1 1 d . . .
C223 C 0.4250(3) 0.5293(2) 0.7185(2) 0.0364(7) Uani 1 1 d . . .
H223 H 0.4662 0.4791 0.7441 0.044 Uiso 1 1 calc R . .
C224 C 0.5034(3) 0.6052(3) 0.6899(2) 0.0477(9) Uani 1 1 d . . .
H224 H 0.5982 0.6071 0.6961 0.057 Uiso 1 1 calc R . .
C225 C 0.4445(4) 0.6785(3) 0.6523(2) 0.0502(9) Uani 1 1 d . . .
H225 H 0.4988 0.7298 0.6319 0.060 Uiso 1 1 calc R . .
C226 C 0.3070(4) 0.6767(3) 0.6445(2) 0.0487(9) Uani 1 1 d . . .
H226 H 0.2663 0.7276 0.6195 0.058 Uiso 1 1 calc R . .
C227 C 0.2272(3) 0.6005(3) 0.6731(2) 0.0390(7) Uani 1 1 d . . .
H227 H 0.1323 0.5995 0.6673 0.047 Uiso 1 1 calc R . .
C231 C 0.0189(3) 0.4247(2) 0.70697(19) 0.0324(7) Uani 1 1 d . . .
C232 C 0.0047(3) 0.4106(3) 0.6221(2) 0.0389(7) Uani 1 1 d . . .
H232 H 0.0820 0.4116 0.5900 0.047 Uiso 1 1 calc R . .
C233 C -0.1213(3) 0.3950(3) 0.5842(2) 0.0476(8) Uani 1 1 d . . .
H233 H -0.1297 0.3856 0.5261 0.057 Uiso 1 1 calc R . .
C234 C -0.2343(3) 0.3931(3) 0.6296(3) 0.0512(10) Uani 1 1 d . . .
H234 H -0.3206 0.3825 0.6031 0.061 Uiso 1 1 calc R . .
C235 C -0.2220(3) 0.4065(3) 0.7132(3) 0.0544(10) Uani 1 1 d . . .
H235 H -0.3001 0.4048 0.7447 0.065 Uiso 1 1 calc R . .
C236 C -0.0958(3) 0.4225(3) 0.7528(2) 0.0430(8) Uani 1 1 d . . .
H236 H -0.0883 0.4320 0.8109 0.052 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 C2 1.887(3) . ?
Ru1 C1 1.919(3) . ?
Ru1 C3 2.099(3) . ?
Ru1 P1 2.4127(11) . ?
Ru1 P2 2.4162(12) . ?
Ru1 S1 2.4676(10) . ?
Cl1 C5 1.719(4) . ?
S1 C11 1.778(3) . ?
P1 C131 1.826(3) . ?
P1 C111 1.835(3) . ?
P1 C121 1.837(3) . ?
O1 C1 1.142(4) . ?
Cl2 C5 1.728(4) . ?
P2 C222 1.832(3) . ?
P2 C231 1.835(3) . ?
P2 C211 1.837(3) . ?
O2 C2 1.141(4) . ?
C3 C4 1.150(4) . ?
C11 C12 1.391(4) . ?
C11 C16 1.392(4) . ?
C12 C13 1.393(4) . ?
C13 C14 1.376(5) . ?
C14 C15 1.375(5) . ?
C14 C17 1.520(5) . ?
C15 C16 1.391(5) . ?
C111 C112 1.384(5) . ?
C111 C116 1.390(5) . ?
C112 C113 1.386(5) . ?
C113 C114 1.373(7) . ?
C114 C115 1.371(7) . ?
C115 C116 1.380(5) . ?
C121 C126 1.382(4) . ?
C121 C122 1.398(5) . ?
C122 C123 1.382(5) . ?
C123 C124 1.376(6) . ?
C124 C125 1.374(5) . ?
C125 C126 1.393(5) . ?
C131 C132 1.399(4) . ?
C131 C136 1.401(4) . ?
C132 C133 1.376(4) . ?
C133 C134 1.386(4) . ?
C134 C135 1.384(4) . ?
C135 C136 1.382(4) . ?
C211 C216 1.393(4) . ?
C211 C212 1.395(5) . ?
C212 C213 1.384(5) . ?
C213 C214 1.378(5) . ?
C214 C215 1.368(5) . ?
C215 C216 1.389(4) . ?
C222 C227 1.387(4) . ?
C222 C223 1.394(4) . ?
C223 C224 1.384(4) . ?
C224 C225 1.384(5) . ?
C225 C226 1.376(5) . ?
C226 C227 1.393(5) . ?
C231 C232 1.390(4) . ?
C231 C236 1.392(4) . ?
C232 C233 1.383(4) . ?
C233 C234 1.374(5) . ?
C234 C235 1.370(6) . ?
C235 C236 1.396(5) . ?

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
C2 Ru1 C1 90.34(13) . . ?
C2 Ru1 C3 93.33(13) . . ?
C1 Ru1 C3 176.08(12) . . ?
C2 Ru1 P1 91.21(10) . . ?
C1 Ru1 P1 93.69(9) . . ?
C3 Ru1 P1 87.61(9) . . ?
C2 Ru1 P2 89.10(9) . . ?
C1 Ru1 P2 89.88(9) . . ?
C3 Ru1 P2 88.80(9) . . ?
P1 Ru1 P2 176.41(3) . . ?
C2 Ru1 S1 176.67(9) . . ?
C1 Ru1 S1 90.01(9) . . ?
C3 Ru1 S1 86.41(9) . . ?
P1 Ru1 S1 85.47(3) . . ?
P2 Ru1 S1 94.21(3) . . ?
C11 S1 Ru1 110.28(10) . . ?
C131 P1 C111 105.81(14) . . ?
C131 P1 C121 103.23(13) . . ?
C111 P1 C121 100.76(15) . . ?
C131 P1 Ru1 114.16(10) . . ?
C111 P1 Ru1 110.40(10) . . ?
C121 P1 Ru1 120.78(10) . . ?
O1 C1 Ru1 177.5(3) . . ?
C222 P2 C231 104.62(14) . . ?
C222 P2 C211 101.27(14) . . ?
C231 P2 C211 102.95(14) . . ?
C222 P2 Ru1 119.50(10) . . ?
C231 P2 Ru1 110.16(10) . . ?
C211 P2 Ru1 116.48(10) . . ?
O2 C2 Ru1 175.5(3) . . ?
C4 C3 Ru1 177.6(3) . . ?
Cl1 C5 Cl2 111.9(2) . . ?
C12 C11 C16 117.8(3) . . ?
C12 C11 S1 121.6(2) . . ?
C16 C11 S1 120.5(3) . . ?
C11 C12 C13 121.0(3) . . ?
C14 C13 C12 121.1(3) . . ?
C13 C14 C15 117.8(3) . . ?
C13 C14 C17 121.6(4) . . ?
C15 C14 C17 120.6(4) . . ?
C14 C15 C16 122.2(3) . . ?
C15 C16 C11 120.0(3) . . ?
C112 C111 C116 118.9(3) . . ?
C112 C111 P1 124.1(3) . . ?
C116 C111 P1 116.9(3) . . ?
C111 C112 C113 119.9(4) . . ?
C114 C113 C112 120.9(4) . . ?
C115 C114 C113 119.3(4) . . ?
C114 C115 C116 120.7(4) . . ?
C115 C116 C111 120.3(4) . . ?
C126 C121 C122 118.5(3) . . ?
C126 C121 P1 122.9(2) . . ?
C122 C121 P1 118.5(2) . . ?
C123 C122 C121 120.6(3) . . ?
C124 C123 C122 120.2(4) . . ?
C125 C124 C123 119.8(3) . . ?
C124 C125 C126 120.3(4) . . ?
C121 C126 C125 120.4(3) . . ?
C132 C131 C136 118.2(3) . . ?
C132 C131 P1 121.5(2) . . ?
C136 C131 P1 120.1(2) . . ?
C133 C132 C131 120.8(3) . . ?
C132 C133 C134 120.4(3) . . ?
C135 C134 C133 119.7(3) . . ?
C136 C135 C134 120.2(3) . . ?
C135 C136 C131 120.6(3) . . ?
C216 C211 C212 118.4(3) . . ?
C216 C211 P2 122.1(2) . . ?
C212 C211 P2 119.6(2) . . ?
C213 C212 C211 120.6(3) . . ?
C214 C213 C212 120.3(3) . . ?
C215 C214 C213 119.8(3) . . ?
C214 C215 C216 120.7(3) . . ?
C215 C216 C211 120.3(3) . . ?
C227 C222 C223 119.1(3) . . ?
C227 C222 P2 122.4(2) . . ?
C223 C222 P2 118.2(2) . . ?
C224 C223 C222 120.2(3) . . ?
C225 C224 C223 120.4(3) . . ?
C226 C225 C224 119.7(3) . . ?
C225 C226 C227 120.2(3) . . ?
C222 C227 C226 120.3(3) . . ?
C232 C231 C236 118.7(3) . . ?
C232 C231 P2 119.7(2) . . ?
C236 C231 P2 121.1(3) . . ?
C233 C232 C231 120.5(3) . . ?
C234 C233 C232 120.6(4) . . ?
C235 C234 C233 119.6(3) . . ?
C234 C235 C236 120.7(3) . . ?
C231 C236 C235 119.8(3) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.082
####################################################################### 
# 
# 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_mb3(JasRedo)
_database_code_depnum_ccdc_archive 'CCDC 1416051'
_audit_update_record             
;
2015-07-30 deposited with the CCDC.	2019-09-16 downloaded from the CCDC.
;
_audit_creation_date             15-07-30
_audit_creation_method           CRYSTALS_ver_14.40

_oxford_structure_analysis_title 'mb3 in P2(1)/n'
_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                   9.970(2)
_cell_length_b                   19.640(4)
_cell_length_c                   19.770(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.55(3)
_cell_angle_gamma                90
_cell_volume                     3859.0(13)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Si 0.0817 0.0704 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ru -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928
5.3787 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C43 H39 Cl1 O2 P2 Ru1 Si1 
# Dc =      1.40 Fooo =   1672.00 Mu =      6.25 M =    814.34
# Found Formula = C43 H39 Cl1 O2 P2 Ru1 Si1 
# Dc =      1.40 FOOO =   1672.00 Mu =      6.25 M =    814.34

_chemical_formula_sum            'C43 H39 Cl1 O2 P2 Ru1 Si1'
_chemical_formula_moiety         'C43 H39 Cl1 O2 P2 Ru1 Si1'
_chemical_compound_source        'Research School of Chemistry'
_chemical_formula_weight         814.34


_cell_measurement_reflns_used    0
_cell_measurement_theta_min      3
_cell_measurement_theta_max      28
_cell_measurement_temperature    200

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_max          0.340

_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1672
_exptl_absorpt_coefficient_mu    0.625

# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.200
-1 0 0 0.220
0 -18 12 0.120
2 3 -2 0.130
0 0 1 0.070
0 0 -1 0.110
0 1 1 0.113
0 -1 -1 0.130
0 3 -2 0.111


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_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      200
_diffrn_reflns_number            76722
_reflns_number_total             8839
_diffrn_reflns_av_R_equivalents  0.038
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 8839 
# Theoretical number of reflections is about 17723 


_diffrn_reflns_theta_min         2.584
_diffrn_reflns_theta_max         27.496
_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        27.496
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_reflns_limit_h_min              -12
_reflns_limit_h_max              12
_reflns_limit_k_min              0
_reflns_limit_k_max              25
_reflns_limit_l_min              0
_reflns_limit_l_max              25

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

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

_refine_diff_density_min         -0.86
_refine_diff_density_max         0.96


# 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>0.0\s(I)
_refine_ls_number_reflns         8817
_refine_ls_number_restraints     54
_refine_ls_number_parameters     451
_oxford_refine_ls_R_factor_ref   0.0417
_refine_ls_wR_factor_ref         0.0925
_refine_ls_goodness_of_fit_ref   0.9335
_refine_ls_shift/su_max          0.0008874
_refine_ls_shift/su_mean         0.0000400


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        8817
_refine_ls_R_factor_all          0.0417
_refine_ls_wR_factor_all         0.0925

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7972
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_gt          0.0896

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


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 40.2 63.8 37.2 15.2 3.45 
;

# 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
Cl1 Cl 0.79836(7) 0.75072(4) 0.76948(4) 0.0395 1.0000 Uani . . . . . .
O1 O 0.4546(2) 0.58591(14) 0.62410(13) 0.0504 1.0000 Uani . . . . . .
O2 O 0.4331(2) 0.78831(11) 0.68464(12) 0.0475 1.0000 Uani . . . . . .
P1 P 0.73888(6) 0.71246(3) 0.59719(3) 0.0227 1.0000 Uani . . . . . .
P2 P 0.56881(6) 0.63029(3) 0.80275(3) 0.0228 1.0000 Uani . . . . . .
Ru1 Ru 0.647596(17) 0.675596(9) 0.700332(9) 0.0204 1.0000 Uani . . . . . .
Si1 Si 0.98763(10) 0.48396(5) 0.69620(7) 0.0640 1.0000 Uani . . . . . .
C1 C 0.5173(4) 0.61599(13) 0.64928(13) 0.0364 1.0000 Uani . . . . . .
C2 C 0.5133(2) 0.74782(13) 0.69273(13) 0.0295 1.0000 Uani . . . . . .
C3 C 0.7918(2) 0.59892(12) 0.70316(12) 0.0272 1.0000 Uani . . . . . .
C4 C 0.8725(3) 0.55565(14) 0.70168(17) 0.0403 1.0000 Uani . . . . . .
C5 C 1.0795(5) 0.4689(3) 0.7820(4) 0.1034 1.0000 Uani . U . . . .
C6 C 1.1125(7) 0.5021(3) 0.6359(4) 0.1211 1.0000 Uani . U . . . .
C7 C 0.8844(5) 0.4070(2) 0.6770(3) 0.0899 1.0000 Uani . U . . . .
C111 C 0.9162(2) 0.69544(13) 0.58578(13) 0.0286 1.0000 Uani . . . . . .
C112 C 1.0109(3) 0.70408(16) 0.64019(14) 0.0365 1.0000 Uani . . . . . .
C113 C 1.1474(3) 0.6971(2) 0.63087(17) 0.0498 1.0000 Uani . . . . . .
C114 C 1.1883(3) 0.6810(2) 0.56806(19) 0.0527 1.0000 Uani . . . . . .
C115 C 1.0952(3) 0.67266(18) 0.51427(17) 0.0489 1.0000 Uani . . . . . .
C116 C 0.9591(3) 0.67993(16) 0.52238(15) 0.0396 1.0000 Uani . . . . . .
C121 C 0.7289(2) 0.80297(12) 0.57524(12) 0.0256 1.0000 Uani . . . . . .
C122 C 0.7119(3) 0.85228(13) 0.62445(13) 0.0310 1.0000 Uani . . . . . .
C123 C 0.7129(3) 0.92114(14) 0.60700(16) 0.0395 1.0000 Uani . . . . . .
C124 C 0.7310(3) 0.94092(14) 0.54153(16) 0.0397 1.0000 Uani . . . . . .
C125 C 0.7488(3) 0.89254(15) 0.49280(14) 0.0371 1.0000 Uani . . . . . .
C126 C 0.7491(3) 0.82373(14) 0.50913(13) 0.0314 1.0000 Uani . . . . . .
C131 C 0.6476(3) 0.66877(13) 0.52625(12) 0.0284 1.0000 Uani . . . . . .
C132 C 0.6789(3) 0.60080(15) 0.51386(16) 0.0419 1.0000 Uani . . . . . .
C133 C 0.6026(4) 0.56369(18) 0.46559(19) 0.0545 1.0000 Uani . . . . . .
C134 C 0.4930(4) 0.5937(2) 0.42962(17) 0.0575 1.0000 Uani . . . . . .
C135 C 0.4601(3) 0.6606(2) 0.44132(16) 0.0506 1.0000 Uani . . . . . .
C136 C 0.5377(3) 0.69859(15) 0.49009(14) 0.0354 1.0000 Uani . . . . . .
C211 C 0.6814(3) 0.63866(13) 0.87991(13) 0.0293 1.0000 Uani . U . . . .
C212 C 0.6387(3) 0.65884(15) 0.94209(14) 0.0402 1.0000 Uani . U . . . .
C213 C 0.7299(4) 0.65681(17) 1.00006(15) 0.0516 1.0000 Uani . U . . . .
C214 C 0.8589(4) 0.63444(18) 0.99586(17) 0.0527 1.0000 Uani . U . . . .
C215 C 0.9015(3) 0.61499(19) 0.93388(18) 0.0516 1.0000 Uani . U . . . .
C216 C 0.8140(3) 0.61735(16) 0.87616(15) 0.0385 1.0000 Uani . U . . . .
C221 C 0.4117(2) 0.67234(13) 0.81969(12) 0.0282 1.0000 Uani . . . . . .
C222 C 0.2877(3) 0.64100(15) 0.80326(15) 0.0365 1.0000 Uani . . . . . .
C223 C 0.1689(3) 0.67695(19) 0.80797(17) 0.0470 1.0000 Uani . . . . . .
C224 C 0.1717(3) 0.7438(2) 0.82822(16) 0.0519 1.0000 Uani . . . . . .
C225 C 0.2928(4) 0.77551(17) 0.84489(16) 0.0483 1.0000 Uani . . . . . .
C226 C 0.4133(3) 0.74006(14) 0.84040(15) 0.0378 1.0000 Uani . . . . . .
C231 C 0.5267(2) 0.53959(12) 0.80718(13) 0.0283 1.0000 Uani . . . . . .
C232 C 0.4709(3) 0.51651(14) 0.86572(16) 0.0383 1.0000 Uani . . . . . .
C233 C 0.4349(3) 0.44896(17) 0.87157(19) 0.0502 1.0000 Uani . . . . . .
C234 C 0.4551(4) 0.40345(15) 0.8207(2) 0.0518 1.0000 Uani . . . . . .
C235 C 0.5146(4) 0.42500(15) 0.76382(18) 0.0476 1.0000 Uani . . . . . .
C236 C 0.5505(3) 0.49306(13) 0.75676(15) 0.0356 1.0000 Uani . . . . . .
H51 H 1.1637 0.4459 0.7748 0.1555 1.0000 Uiso . . . . . .
H52 H 1.0962 0.5116 0.8055 0.1552 1.0000 Uiso . . . . . .
H53 H 1.0226 0.4408 0.8083 0.1554 1.0000 Uiso . . . . . .
H61 H 1.1862 0.4701 0.6470 0.1821 1.0000 Uiso . . . . . .
H62 H 1.1433 0.5488 0.6413 0.1824 1.0000 Uiso . . . . . .
H71 H 0.9419 0.3688 0.6829 0.1351 1.0000 Uiso . . . . . .
H72 H 0.8132 0.4036 0.7067 0.1351 1.0000 Uiso . . . . . .
H73 H 0.8475 0.4097 0.6313 0.1350 1.0000 Uiso . . . . . .
H1121 H 0.9845 0.7143 0.6833 0.0437 1.0000 Uiso . . . . . .
H1131 H 1.2116 0.7034 0.6675 0.0604 1.0000 Uiso . . . . . .
H1141 H 1.2790 0.6751 0.5625 0.0634 1.0000 Uiso . . . . . .
H1151 H 1.1219 0.6629 0.4713 0.0593 1.0000 Uiso . . . . . .
H1161 H 0.8964 0.6737 0.4862 0.0483 1.0000 Uiso . . . . . .
H1221 H 0.7015 0.8391 0.6696 0.0366 1.0000 Uiso . . . . . .
H1231 H 0.7019 0.9542 0.6400 0.0471 1.0000 Uiso . . . . . .
H1241 H 0.7315 0.9868 0.5300 0.0483 1.0000 Uiso . . . . . .
H1251 H 0.7596 0.9062 0.4487 0.0447 1.0000 Uiso . . . . . .
H1261 H 0.7610 0.7916 0.4760 0.0379 1.0000 Uiso . . . . . .
H1321 H 0.7503 0.5805 0.5380 0.0504 1.0000 Uiso . . . . . .
H1331 H 0.6248 0.5183 0.4576 0.0650 1.0000 Uiso . . . . . .
H1341 H 0.4406 0.5678 0.3982 0.0688 1.0000 Uiso . . . . . .
H1351 H 0.3886 0.6808 0.4174 0.0604 1.0000 Uiso . . . . . .
H1361 H 0.5160 0.7443 0.4978 0.0425 1.0000 Uiso . . . . . .
H2121 H 0.5511 0.6746 0.9440 0.0478 1.0000 Uiso . . . . . .
H2131 H 0.6990 0.6716 1.0401 0.0620 1.0000 Uiso . . . . . .
H2141 H 0.9176 0.6328 1.0349 0.0629 1.0000 Uiso . . . . . .
H2151 H 0.9888 0.6002 0.9310 0.0621 1.0000 Uiso . . . . . .
H2161 H 0.8424 0.6046 0.8342 0.0460 1.0000 Uiso . . . . . .
H2221 H 0.2850 0.5962 0.7898 0.0442 1.0000 Uiso . . . . . .
H2231 H 0.0871 0.6552 0.7982 0.0562 1.0000 Uiso . . . . . .
H2241 H 0.0909 0.7680 0.8316 0.0620 1.0000 Uiso . . . . . .
H2251 H 0.2946 0.8199 0.8598 0.0576 1.0000 Uiso . . . . . .
H2261 H 0.4925 0.7620 0.8502 0.0445 1.0000 Uiso . . . . . .
H2321 H 0.4603 0.5465 0.9022 0.0464 1.0000 Uiso . . . . . .
H2331 H 0.3998 0.4347 0.9116 0.0600 1.0000 Uiso . . . . . .
H2341 H 0.4293 0.3585 0.8254 0.0620 1.0000 Uiso . . . . . .
H2351 H 0.5308 0.3946 0.7292 0.0570 1.0000 Uiso . . . . . .
H2361 H 0.5897 0.5073 0.7181 0.0431 1.0000 Uiso . . . . . .
H63 H 1.0743 0.4946 0.5894 0.1453 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.3673(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 . Ru1 . 2.4452(9) yes
O1 . C1 . 0.969(4) yes
O2 . C2 . 1.131(3) yes
P1 . Ru1 . 2.4092(8) yes
P1 . C111 . 1.831(2) yes
P1 . C121 . 1.831(2) yes
P1 . C131 . 1.825(3) yes
P2 . Ru1 . 2.4002(8) yes
P2 . C211 . 1.828(3) yes
P2 . C221 . 1.825(2) yes
P2 . C231 . 1.834(2) yes
Ru1 . C1 . 1.967(4) yes
Ru1 . C2 . 1.948(3) yes
Ru1 . C3 . 2.080(3) yes
Si1 . C4 . 1.825(3) yes
Si1 . C5 . 1.886(7) yes
Si1 . C6 . 1.826(5) yes
Si1 . C7 . 1.851(5) yes
C3 . C4 . 1.172(4) yes
C5 . H51 . 0.974 no
C5 . H52 . 0.965 no
C5 . H53 . 0.973 no
C6 . H61 . 0.979 no
C6 . H62 . 0.969 no
C6 . H63 . 0.977 no
C7 . H71 . 0.945 no
C7 . H72 . 0.958 no
C7 . H73 . 0.950 no
C111 . C112 . 1.384(4) yes
C111 . C116 . 1.390(4) yes
C112 . C113 . 1.395(4) yes
C112 . H1121 . 0.933 no
C113 . C114 . 1.374(5) yes
C113 . H1131 . 0.936 no
C114 . C115 . 1.364(5) yes
C114 . H1141 . 0.927 no
C115 . C116 . 1.387(4) yes
C115 . H1151 . 0.931 no
C116 . H1161 . 0.920 no
C121 . C122 . 1.393(3) yes
C121 . C126 . 1.399(3) yes
C122 . C123 . 1.396(4) yes
C122 . H1221 . 0.942 no
C123 . C124 . 1.377(4) yes
C123 . H1231 . 0.933 no
C124 . C125 . 1.375(4) yes
C124 . H1241 . 0.929 no
C125 . C126 . 1.389(4) yes
C125 . H1251 . 0.927 no
C126 . H1261 . 0.924 no
C131 . C132 . 1.397(4) yes
C131 . C136 . 1.390(4) yes
C132 . C133 . 1.380(4) yes
C132 . H1321 . 0.916 no
C133 . C134 . 1.388(6) yes
C133 . H1331 . 0.935 no
C134 . C135 . 1.378(6) yes
C134 . H1341 . 0.931 no
C135 . C136 . 1.402(4) yes
C135 . H1351 . 0.915 no
C136 . H1361 . 0.939 no
C211 . C212 . 1.390(4) yes
C211 . C216 . 1.395(4) yes
C212 . C213 . 1.406(4) yes
C212 . H2121 . 0.930 no
C213 . C214 . 1.367(6) yes
C213 . H2131 . 0.918 no
C214 . C215 . 1.383(5) yes
C214 . H2141 . 0.932 no
C215 . C216 . 1.381(4) yes
C215 . H2151 . 0.923 no
C216 . H2161 . 0.932 no
C221 . C222 . 1.396(4) yes
C221 . C226 . 1.391(4) yes
C222 . C223 . 1.388(4) yes
C222 . H2221 . 0.920 no
C223 . C224 . 1.373(5) yes
C223 . H2231 . 0.928 no
C224 . C225 . 1.374(5) yes
C224 . H2241 . 0.942 no
C225 . C226 . 1.398(4) yes
C225 . H2251 . 0.920 no
C226 . H2261 . 0.907 no
C231 . C232 . 1.398(4) yes
C231 . C236 . 1.387(4) yes
C232 . C233 . 1.382(4) yes
C232 . H2321 . 0.944 no
C233 . C234 . 1.372(5) yes
C233 . H2331 . 0.934 no
C234 . C235 . 1.380(5) yes
C234 . H2341 . 0.925 no
C235 . C236 . 1.394(4) yes
C235 . H2351 . 0.933 no
C236 . H2361 . 0.929 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 . P1 . C111 . 118.86(9) yes
Ru1 . P1 . C121 . 118.39(8) yes
C111 . P1 . C121 . 100.53(11) yes
Ru1 . P1 . C131 . 108.08(8) yes
C111 . P1 . C131 . 104.31(12) yes
C121 . P1 . C131 . 105.07(11) yes
Ru1 . P2 . C211 . 116.76(8) yes
Ru1 . P2 . C221 . 109.27(8) yes
C211 . P2 . C221 . 106.58(12) yes
Ru1 . P2 . C231 . 119.46(9) yes
C211 . P2 . C231 . 100.10(11) yes
C221 . P2 . C231 . 103.15(11) yes
Cl1 . Ru1 . P1 . 92.01(3) yes
Cl1 . Ru1 . P2 . 88.84(3) yes
P1 . Ru1 . P2 . 175.04(2) yes
Cl1 . Ru1 . C1 . 176.12(8) yes
P1 . Ru1 . C1 . 91.32(8) yes
P2 . Ru1 . C1 . 88.01(8) yes
Cl1 . Ru1 . C2 . 89.54(8) yes
P1 . Ru1 . C2 . 91.11(8) yes
P2 . Ru1 . C2 . 93.79(8) yes
C1 . Ru1 . C2 . 88.40(11) yes
Cl1 . Ru1 . C3 . 91.65(7) yes
P1 . Ru1 . C3 . 86.19(7) yes
P2 . Ru1 . C3 . 88.90(7) yes
C1 . Ru1 . C3 . 90.56(10) yes
C2 . Ru1 . C3 . 177.08(10) yes
C4 . Si1 . C5 . 109.3(2) yes
C4 . Si1 . C6 . 110.6(2) yes
C5 . Si1 . C6 . 108.0(3) yes
C4 . Si1 . C7 . 107.44(18) yes
C5 . Si1 . C7 . 106.2(3) yes
C6 . Si1 . C7 . 115.0(3) yes
Ru1 . C1 . O1 . 178.8(3) yes
Ru1 . C2 . O2 . 176.0(2) yes
Ru1 . C3 . C4 . 177.0(2) yes
Si1 . C4 . C3 . 175.5(3) yes
Si1 . C5 . H51 . 107.7 no
Si1 . C5 . H52 . 110.5 no
H51 . C5 . H52 . 110.9 no
Si1 . C5 . H53 . 107.9 no
H51 . C5 . H53 . 111.1 no
H52 . C5 . H53 . 108.7 no
Si1 . C6 . H61 . 105.4 no
Si1 . C6 . H62 . 109.8 no
H61 . C6 . H62 . 110.9 no
Si1 . C6 . H63 . 110.4 no
H61 . C6 . H63 . 110.1 no
H62 . C6 . H63 . 110.1 no
Si1 . C7 . H71 . 107.5 no
Si1 . C7 . H72 . 111.0 no
H71 . C7 . H72 . 109.9 no
Si1 . C7 . H73 . 108.4 no
H71 . C7 . H73 . 110.3 no
H72 . C7 . H73 . 109.7 no
P1 . C111 . C112 . 119.2(2) yes
P1 . C111 . C116 . 121.3(2) yes
C112 . C111 . C116 . 119.2(2) yes
C111 . C112 . C113 . 119.9(3) yes
C111 . C112 . H1121 . 120.8 no
C113 . C112 . H1121 . 119.4 no
C112 . C113 . C114 . 120.3(3) yes
C112 . C113 . H1131 . 119.9 no
C114 . C113 . H1131 . 119.8 no
C113 . C114 . C115 . 120.0(3) yes
C113 . C114 . H1141 . 119.8 no
C115 . C114 . H1141 . 120.2 no
C114 . C115 . C116 . 120.6(3) yes
C114 . C115 . H1151 . 120.7 no
C116 . C115 . H1151 . 118.7 no
C111 . C116 . C115 . 120.0(3) yes
C111 . C116 . H1161 . 119.5 no
C115 . C116 . H1161 . 120.5 no
P1 . C121 . C122 . 121.13(19) yes
P1 . C121 . C126 . 119.71(19) yes
C122 . C121 . C126 . 119.0(2) yes
C121 . C122 . C123 . 119.8(2) yes
C121 . C122 . H1221 . 120.0 no
C123 . C122 . H1221 . 120.2 no
C122 . C123 . C124 . 120.6(3) yes
C122 . C123 . H1231 . 119.8 no
C124 . C123 . H1231 . 119.5 no
C123 . C124 . C125 . 119.8(3) yes
C123 . C124 . H1241 . 120.5 no
C125 . C124 . H1241 . 119.6 no
C124 . C125 . C126 . 120.5(3) yes
C124 . C125 . H1251 . 119.3 no
C126 . C125 . H1251 . 120.2 no
C121 . C126 . C125 . 120.2(2) yes
C121 . C126 . H1261 . 119.9 no
C125 . C126 . H1261 . 119.9 no
P1 . C131 . C132 . 118.7(2) yes
P1 . C131 . C136 . 121.5(2) yes
C132 . C131 . C136 . 119.4(3) yes
C131 . C132 . C133 . 120.5(3) yes
C131 . C132 . H1321 . 120.0 no
C133 . C132 . H1321 . 119.5 no
C132 . C133 . C134 . 119.9(3) yes
C132 . C133 . H1331 . 119.7 no
C134 . C133 . H1331 . 120.4 no
C133 . C134 . C135 . 120.5(3) yes
C133 . C134 . H1341 . 119.1 no
C135 . C134 . H1341 . 120.4 no
C134 . C135 . C136 . 119.8(3) yes
C134 . C135 . H1351 . 120.9 no
C136 . C135 . H1351 . 119.3 no
C135 . C136 . C131 . 119.9(3) yes
C135 . C136 . H1361 . 119.9 no
C131 . C136 . H1361 . 120.1 no
P2 . C211 . C212 . 123.5(2) yes
P2 . C211 . C216 . 116.8(2) yes
C212 . C211 . C216 . 119.4(3) yes
C211 . C212 . C213 . 119.3(3) yes
C211 . C212 . H2121 . 119.0 no
C213 . C212 . H2121 . 121.7 no
C212 . C213 . C214 . 120.7(3) yes
C212 . C213 . H2131 . 117.0 no
C214 . C213 . H2131 . 122.4 no
C213 . C214 . C215 . 120.0(3) yes
C213 . C214 . H2141 . 119.6 no
C215 . C214 . H2141 . 120.5 no
C214 . C215 . C216 . 120.3(3) yes
C214 . C215 . H2151 . 120.0 no
C216 . C215 . H2151 . 119.7 no
C211 . C216 . C215 . 120.4(3) yes
C211 . C216 . H2161 . 118.9 no
C215 . C216 . H2161 . 120.7 no
P2 . C221 . C222 . 121.0(2) yes
P2 . C221 . C226 . 119.8(2) yes
C222 . C221 . C226 . 118.6(2) yes
C221 . C222 . C223 . 120.3(3) yes
C221 . C222 . H2221 . 119.6 no
C223 . C222 . H2221 . 120.1 no
C222 . C223 . C224 . 120.5(3) yes
C222 . C223 . H2231 . 119.5 no
C224 . C223 . H2231 . 119.9 no
C223 . C224 . C225 . 120.0(3) yes
C223 . C224 . H2241 . 120.3 no
C225 . C224 . H2241 . 119.7 no
C224 . C225 . C226 . 120.2(3) yes
C224 . C225 . H2251 . 120.0 no
C226 . C225 . H2251 . 119.8 no
C225 . C226 . C221 . 120.3(3) yes
C225 . C226 . H2261 . 119.2 no
C221 . C226 . H2261 . 120.4 no
P2 . C231 . C232 . 117.5(2) yes
P2 . C231 . C236 . 123.6(2) yes
C232 . C231 . C236 . 118.9(2) yes
C231 . C232 . C233 . 120.2(3) yes
C231 . C232 . H2321 . 120.5 no
C233 . C232 . H2321 . 119.3 no
C232 . C233 . C234 . 120.7(3) yes
C232 . C233 . H2331 . 118.4 no
C234 . C233 . H2331 . 120.9 no
C233 . C234 . C235 . 119.7(3) yes
C233 . C234 . H2341 . 119.4 no
C235 . C234 . H2341 . 121.0 no
C234 . C235 . C236 . 120.4(3) yes
C234 . C235 . H2351 . 120.9 no
C236 . C235 . H2351 . 118.7 no
C235 . C236 . C231 . 120.0(3) yes
C235 . C236 . H2361 . 119.9 no
C231 . C236 . H2361 . 120.1 no


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 30/07/15 at 15:07:09
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 30/07/15 at 15:07:09
#
#LIST     16                                                                    
REM 
U(IJ) 0.0, 0.01 = C(5) TO C(6) 
U(IJ) 0.0, 0.01 = C(6) TO C(7) 
U(IJ) 0.0, 0.01 = C(7) TO C(5) 
REM 
U(IJ) 0.0, 0.03 = C(211) TO C(212) 
U(IJ) 0.0, 0.03 = C(212) TO C(213) 
U(IJ) 0.0, 0.03 = C(213) TO C(214) 
U(IJ) 0.0, 0.03 = C(214) TO C(215) 
U(IJ) 0.0, 0.03 = C(215) TO C(216) 
U(IJ) 0.0, 0.03 = C(216) TO C(211) 
REM 
END                                                                             
;

# 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
4 1 2 x .
2 0 12 x .
