# 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_SGGF7_0317
_database_code_depnum_ccdc_archive 'CCDC 1588858'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2018-10-07 deposited with the CCDC.	2019-04-04 downloaded from the CCDC.
;


_audit_creation_method           'SHELXL-2016/6, CRYSCALC'


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C28 H16 B2 N4 Ru S8, 2(C7 H8)'
_chemical_formula_sum            'C42 H32 B2 N4 Ru S8'
_chemical_formula_weight         971.88
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


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

_cell_length_a                   11.1876(11)
_cell_length_b                   12.1286(14)
_cell_length_c                   16.999(2)
_cell_angle_alpha                78.891(4)
_cell_angle_beta                 71.357(4)
_cell_angle_gamma                73.990(4)
_cell_volume                     2087.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4620
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      27.47
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             988
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_T_max  0.843

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  ?
_diffrn_reflns_av_uneti/neti     0.0744
_diffrn_reflns_number            9471
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.253
_diffrn_reflns_theta_max         27.538
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_reflns_number_total             9471
_reflns_number_gt                7841
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

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

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016_6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2018)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_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     
'w=1/[σ²(Fo²)+36.0192P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9471
_refine_ls_number_parameters     511
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0811
_refine_ls_wR_factor_ref         0.2037
_refine_ls_wR_factor_gt          0.1828
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.954
_refine_diff_density_min         -1.470
_refine_diff_density_rms         0.204

#...............................................................................
# .RES SHELXL file: twin.res
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.65630(7) 0.88639(7) 0.83226(5) 0.01522(16) Uani 1 1 d . . . . .
S1 S 0.6631(2) 1.02217(19) 0.71047(14) 0.0171(4) Uani 1 1 d . . . . .
S2 S 0.7981(3) 0.9920(2) 0.53143(15) 0.0258(5) Uani 1 1 d . . . . .
S3 S 0.7386(2) 0.99654(19) 0.88866(14) 0.0160(4) Uani 1 1 d . . . . .
S4 S 0.9749(2) 1.0868(2) 0.83007(16) 0.0208(5) Uani 1 1 d . . . . .
S5 S 0.6493(2) 0.7517(2) 0.95386(14) 0.0176(4) Uani 1 1 d . . . . .
S6 S 0.6766(2) 0.4949(2) 0.97168(16) 0.0249(5) Uani 1 1 d . . . . .
S7 S 0.4500(2) 0.9879(2) 0.89535(15) 0.0180(5) Uani 1 1 d . . . . .
S8 S 0.1924(2) 0.9341(2) 0.95329(15) 0.0184(5) Uani 1 1 d . . . . .
N1 N 0.8800(8) 0.8630(6) 0.6522(5) 0.0176(15) Uani 1 1 d . . . . .
N2 N 0.9539(7) 0.9182(6) 0.7653(4) 0.0139(15) Uani 1 1 d . . . . .
N3 N 0.5950(7) 0.6345(6) 0.8551(5) 0.0161(15) Uani 1 1 d . . . . .
N4 N 0.3922(7) 0.8007(6) 0.8624(5) 0.0133(14) Uani 1 1 d . . . . .
B1 B 0.9002(10) 0.8257(9) 0.7421(6) 0.0161(14) Uani 1 1 d . . . . .
B2 B 0.5313(10) 0.7477(9) 0.8071(6) 0.0161(14) Uani 1 1 d . . . . .
C1 C 0.7857(10) 0.9555(8) 0.6370(6) 0.0189(19) Uani 1 1 d . . . . .
C2 C 0.9290(10) 0.8758(9) 0.5064(6) 0.024(2) Uani 1 1 d . . . . .
C3 C 0.9971(11) 0.8392(10) 0.4280(6) 0.032(2) Uani 1 1 d . . . . .
H3 H 0.977304 0.881477 0.378748 0.038 Uiso 1 1 calc R U . . .
C4 C 1.0932(12) 0.7409(11) 0.4243(8) 0.037(3) Uani 1 1 d . . . . .
H4 H 1.141166 0.715804 0.371127 0.044 Uiso 1 1 calc R U . . .
C5 C 1.1240(11) 0.6753(11) 0.4954(7) 0.032(2) Uani 1 1 d . . . . .
H5 H 1.189780 0.605969 0.491049 0.039 Uiso 1 1 calc R U . . .
C6 C 1.0567(9) 0.7141(8) 0.5713(6) 0.0225(19) Uani 1 1 d . . . . .
H6 H 1.076512 0.670317 0.620103 0.027 Uiso 1 1 calc R U . . .
C7 C 0.9618(9) 0.8138(8) 0.5792(6) 0.0200(19) Uani 1 1 d . . . . .
C8 C 0.8875(9) 0.9943(7) 0.8221(6) 0.0153(17) Uani 1 1 d . . . . .
C9 C 1.1135(9) 1.0156(8) 0.7612(6) 0.0197(19) Uani 1 1 d . . . . .
C10 C 1.2372(10) 1.0349(9) 0.7372(6) 0.024(2) Uani 1 1 d . . . . .
H10 H 1.254491 1.096167 0.756049 0.029 Uiso 1 1 calc R U . . .
C11 C 1.3347(10) 0.9621(9) 0.6848(6) 0.026(2) Uani 1 1 d . . . . .
H11 H 1.421014 0.971782 0.668860 0.031 Uiso 1 1 calc R U . . .
C12 C 1.3085(9) 0.8758(10) 0.6554(6) 0.026(2) Uani 1 1 d . . . . .
H12 H 1.377128 0.827393 0.619163 0.031 Uiso 1 1 calc R U . . .
C13 C 1.1860(9) 0.8583(9) 0.6773(6) 0.022(2) Uani 1 1 d . . . . .
H13 H 1.169551 0.799324 0.655514 0.026 Uiso 1 1 calc R U . . .
C14 C 1.0854(9) 0.9273(8) 0.7317(6) 0.0163(18) Uani 1 1 d . . . . .
C15 C 0.6344(9) 0.6342(8) 0.9222(5) 0.0181(18) Uani 1 1 d . . . . .
C16 C 0.6485(9) 0.4356(9) 0.8967(6) 0.025(2) Uani 1 1 d . . . . .
C17 C 0.6639(9) 0.3200(9) 0.8887(7) 0.025(2) Uani 1 1 d . . . . .
H17 H 0.688007 0.261440 0.930368 0.031 Uiso 1 1 calc R U . . .
C18 C 0.6442(11) 0.2909(10) 0.8202(8) 0.037(3) Uani 1 1 d . . . . .
H18 H 0.654626 0.212146 0.814469 0.044 Uiso 1 1 calc R U . . .
C19 C 0.6088(10) 0.3778(8) 0.7592(7) 0.026(2) Uani 1 1 d . . . . .
H19 H 0.596895 0.357280 0.711524 0.031 Uiso 1 1 calc R U . . .
C20 C 0.5909(9) 0.4923(8) 0.7671(6) 0.0201(19) Uani 1 1 d . . . . .
H20 H 0.565820 0.550205 0.725332 0.024 Uiso 1 1 calc R U . . .
C21 C 0.6092(9) 0.5232(8) 0.8352(7) 0.023(2) Uani 1 1 d . . . . .
C22 C 0.3556(9) 0.8982(8) 0.9002(5) 0.0150(17) Uani 1 1 d . . . . .
C23 C 0.1677(9) 0.8169(8) 0.9224(5) 0.0183(18) Uani 1 1 d . . . . .
C24 C 0.0499(9) 0.7837(9) 0.9378(6) 0.0236(19) Uani 1 1 d . . . . .
H24 H -0.029086 0.826504 0.970526 0.028 Uiso 1 1 calc R U . . .
C25 C 0.0521(9) 0.6883(9) 0.9045(7) 0.026(2) Uani 1 1 d . . . . .
H25 H -0.025896 0.664006 0.914975 0.031 Uiso 1 1 calc R U . . .
C26 C 0.1674(10) 0.6269(8) 0.8557(7) 0.025(2) Uani 1 1 d . . . . .
H26 H 0.166781 0.561441 0.833016 0.030 Uiso 1 1 calc R U . . .
C27 C 0.2822(9) 0.6587(8) 0.8397(6) 0.0193(19) Uani 1 1 d . . . . .
H27 H 0.360441 0.616058 0.806199 0.023 Uiso 1 1 calc R U . . .
C28 C 0.2820(8) 0.7548(7) 0.8733(5) 0.0142(17) Uani 1 1 d . . . . .
C51 C 0.7598(12) 0.6410(13) 0.5683(8) 0.044(3) Uani 1 1 d . . . . .
H51A H 0.747361 0.694184 0.608422 0.065 Uiso 1 1 calc R U . . .
H51B H 0.838036 0.646995 0.522113 0.065 Uiso 1 1 calc R U . . .
H51C H 0.769399 0.561772 0.596163 0.065 Uiso 1 1 calc R U . . .
C52 C 0.6430(11) 0.6722(11) 0.5343(7) 0.032(2) Uani 1 1 d . . . . .
C53 C 0.5548(11) 0.6039(9) 0.5562(7) 0.030(2) Uani 1 1 d . . . . .
H53 H 0.567672 0.534342 0.592587 0.036 Uiso 1 1 calc R U . . .
C54 C 0.4477(12) 0.6353(10) 0.5260(7) 0.032(2) Uani 1 1 d . . . . .
H54 H 0.385484 0.589249 0.543399 0.039 Uiso 1 1 calc R U . . .
C55 C 0.4311(12) 0.7344(10) 0.4701(7) 0.035(3) Uani 1 1 d . . . . .
H55 H 0.358480 0.755515 0.448361 0.042 Uiso 1 1 calc R U . . .
C56 C 0.5188(12) 0.8004(10) 0.4468(7) 0.038(3) Uani 1 1 d . . . . .
H56 H 0.507557 0.867844 0.408325 0.046 Uiso 1 1 calc R U . . .
C57 C 0.6241(11) 0.7713(11) 0.4780(7) 0.038(3) Uani 1 1 d . . . . .
H57 H 0.684519 0.819004 0.461110 0.046 Uiso 1 1 calc R U . . .
C61 C 0.9481(14) 0.4483(15) 0.7321(10) 0.058(4) Uani 1 1 d . . . . .
H61A H 0.968954 0.470220 0.671562 0.088 Uiso 1 1 calc R U . . .
H61B H 0.898242 0.516447 0.760881 0.088 Uiso 1 1 calc R U . . .
H61C H 0.896724 0.389746 0.747723 0.088 Uiso 1 1 calc R U . . .
C62 C 1.0707(11) 0.4002(10) 0.7569(8) 0.034(3) Uani 1 1 d . . . . .
C63 C 1.1907(13) 0.3986(13) 0.7025(9) 0.049(3) Uani 1 1 d . . . . .
H63 H 1.198253 0.428444 0.645631 0.058 Uiso 1 1 calc R U . . .
C64 C 1.3023(13) 0.3541(14) 0.7284(10) 0.054(4) Uani 1 1 d . . . . .
H64 H 1.385001 0.351726 0.688967 0.065 Uiso 1 1 calc R U . . .
C65 C 1.2932(12) 0.3139(11) 0.8101(9) 0.044(3) Uani 1 1 d . . . . .
H65 H 1.369305 0.286432 0.828145 0.053 Uiso 1 1 calc R U . . .
C66 C 1.1750(13) 0.3130(11) 0.8657(9) 0.043(3) Uani 1 1 d . . . . .
H66 H 1.168865 0.282120 0.922291 0.052 Uiso 1 1 calc R U . . .
C67 C 1.0641(11) 0.3567(10) 0.8405(8) 0.034(3) Uani 1 1 d . . . . .
H67 H 0.981858 0.357388 0.880169 0.041 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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 S3 2.300(2) . ?
Ru1 S7 2.313(2) . ?
Ru1 S5 2.369(2) . ?
Ru1 S1 2.379(2) . ?
Ru1 B2 2.631(10) . ?
Ru1 B1 2.644(11) . ?
S1 C1 1.666(11) . ?
S2 C2 1.734(11) . ?
S2 C1 1.734(9) . ?
S3 C8 1.684(10) . ?
S4 C8 1.726(9) . ?
S4 C9 1.735(10) . ?
S5 C15 1.683(10) . ?
S6 C16 1.726(11) . ?
S6 C15 1.747(9) . ?
S7 C22 1.688(9) . ?
S8 C23 1.724(10) . ?
S8 C22 1.731(9) . ?
N1 C1 1.359(12) . ?
N1 C7 1.412(12) . ?
N1 B1 1.577(12) . ?
N2 C8 1.358(11) . ?
N2 C14 1.426(12) . ?
N2 B1 1.571(12) . ?
N3 C15 1.348(11) . ?
N3 C21 1.409(11) . ?
N3 B2 1.568(12) . ?
N4 C22 1.356(11) . ?
N4 C28 1.434(11) . ?
N4 B2 1.569(12) . ?
C2 C3 1.396(14) . ?
C2 C7 1.418(13) . ?
C3 C4 1.364(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.367(15) . ?
C5 H5 0.9500 . ?
C6 C7 1.368(13) . ?
C6 H6 0.9500 . ?
C9 C10 1.384(13) . ?
C9 C14 1.411(13) . ?
C10 C11 1.384(15) . ?
C10 H10 0.9500 . ?
C11 C12 1.376(15) . ?
C11 H11 0.9500 . ?
C12 C13 1.366(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(13) . ?
C13 H13 0.9500 . ?
C16 C17 1.392(14) . ?
C16 C21 1.422(14) . ?
C17 C18 1.376(17) . ?
C17 H17 0.9500 . ?
C18 C19 1.398(15) . ?
C18 H18 0.9500 . ?
C19 C20 1.375(13) . ?
C19 H19 0.9500 . ?
C20 C21 1.372(13) . ?
C20 H20 0.9500 . ?
C23 C28 1.388(13) . ?
C23 C24 1.413(12) . ?
C24 C25 1.375(14) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(15) . ?
C25 H25 0.9500 . ?
C26 C27 1.372(13) . ?
C26 H26 0.9500 . ?
C27 C28 1.393(12) . ?
C27 H27 0.9500 . ?
C51 C52 1.520(15) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.378(15) . ?
C52 C57 1.396(16) . ?
C53 C54 1.383(15) . ?
C53 H53 0.9500 . ?
C54 C55 1.390(16) . ?
C54 H54 0.9500 . ?
C55 C56 1.350(16) . ?
C55 H55 0.9500 . ?
C56 C57 1.376(17) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C61 C62 1.493(17) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.362(17) . ?
C62 C67 1.403(17) . ?
C63 C64 1.39(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.36(2) . ?
C64 H64 0.9500 . ?
C65 C66 1.360(18) . ?
C65 H65 0.9500 . ?
C66 C67 1.377(17) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?

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
S3 Ru1 S7 88.70(8) . . ?
S3 Ru1 S5 88.96(8) . . ?
S7 Ru1 S5 89.99(9) . . ?
S3 Ru1 S1 90.87(8) . . ?
S7 Ru1 S1 89.88(9) . . ?
S5 Ru1 S1 179.79(9) . . ?
S3 Ru1 B2 165.6(2) . . ?
S7 Ru1 B2 83.6(2) . . ?
S5 Ru1 B2 79.0(2) . . ?
S1 Ru1 B2 101.2(2) . . ?
S3 Ru1 B1 83.1(2) . . ?
S7 Ru1 B1 164.8(2) . . ?
S5 Ru1 B1 102.6(2) . . ?
S1 Ru1 B1 77.5(2) . . ?
B2 Ru1 B1 107.0(3) . . ?
C1 S1 Ru1 103.9(3) . . ?
C2 S2 C1 91.1(5) . . ?
C8 S3 Ru1 103.5(3) . . ?
C8 S4 C9 91.2(5) . . ?
C15 S5 Ru1 102.2(3) . . ?
C16 S6 C15 91.3(5) . . ?
C22 S7 Ru1 103.2(3) . . ?
C23 S8 C22 90.6(4) . . ?
C1 N1 C7 113.1(8) . . ?
C1 N1 B1 121.5(8) . . ?
C7 N1 B1 125.1(7) . . ?
C8 N2 C14 110.6(7) . . ?
C8 N2 B1 126.4(7) . . ?
C14 N2 B1 122.9(7) . . ?
C15 N3 C21 113.7(8) . . ?
C15 N3 B2 123.1(8) . . ?
C21 N3 B2 123.1(7) . . ?
C22 N4 C28 110.4(7) . . ?
C22 N4 B2 126.7(8) . . ?
C28 N4 B2 122.7(7) . . ?
N2 B1 N1 109.9(8) . . ?
N2 B1 Ru1 98.2(5) . . ?
N1 B1 Ru1 98.8(5) . . ?
N3 B2 N4 110.2(7) . . ?
N3 B2 Ru1 97.7(5) . . ?
N4 B2 Ru1 98.4(5) . . ?
N1 C1 S1 124.8(7) . . ?
N1 C1 S2 112.8(7) . . ?
S1 C1 S2 122.2(5) . . ?
C3 C2 C7 120.6(10) . . ?
C3 C2 S2 128.4(8) . . ?
C7 C2 S2 111.0(8) . . ?
C4 C3 C2 117.8(10) . . ?
C4 C3 H3 121.1 . . ?
C2 C3 H3 121.1 . . ?
C3 C4 C5 122.8(11) . . ?
C3 C4 H4 118.6 . . ?
C5 C4 H4 118.6 . . ?
C6 C5 C4 118.0(11) . . ?
C6 C5 H5 121.0 . . ?
C4 C5 H5 121.0 . . ?
C5 C6 C7 122.1(10) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C6 C7 N1 129.3(9) . . ?
C6 C7 C2 118.5(9) . . ?
N1 C7 C2 111.9(8) . . ?
N2 C8 S3 126.1(7) . . ?
N2 C8 S4 114.2(7) . . ?
S3 C8 S4 119.4(5) . . ?
C10 C9 C14 121.8(9) . . ?
C10 C9 S4 128.2(8) . . ?
C14 C9 S4 109.9(7) . . ?
C11 C10 C9 117.8(9) . . ?
C11 C10 H10 121.1 . . ?
C9 C10 H10 121.1 . . ?
C12 C11 C10 121.0(9) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C13 C12 C11 121.4(10) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C14 119.7(10) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C9 118.3(9) . . ?
C13 C14 N2 127.9(8) . . ?
C9 C14 N2 113.8(8) . . ?
N3 C15 S5 125.1(7) . . ?
N3 C15 S6 112.1(7) . . ?
S5 C15 S6 122.7(5) . . ?
C17 C16 C21 119.9(9) . . ?
C17 C16 S6 129.3(8) . . ?
C21 C16 S6 110.8(7) . . ?
C18 C17 C16 119.8(10) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 119.6(10) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 121.2(10) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C21 C20 C19 120.1(9) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 N3 128.9(9) . . ?
C20 C21 C16 119.4(9) . . ?
N3 C21 C16 111.8(8) . . ?
N4 C22 S7 126.6(7) . . ?
N4 C22 S8 114.3(7) . . ?
S7 C22 S8 119.0(5) . . ?
C28 C23 C24 120.2(9) . . ?
C28 C23 S8 111.4(7) . . ?
C24 C23 S8 128.3(8) . . ?
C25 C24 C23 118.5(9) . . ?
C25 C24 H24 120.8 . . ?
C23 C24 H24 120.8 . . ?
C24 C25 C26 120.6(9) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C27 C26 C25 121.4(9) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C26 C27 C28 118.8(9) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 H27 120.6 . . ?
C23 C28 C27 120.5(8) . . ?
C23 C28 N4 113.3(8) . . ?
C27 C28 N4 126.2(8) . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C57 118.1(10) . . ?
C53 C52 C51 121.7(11) . . ?
C57 C52 C51 120.1(10) . . ?
C52 C53 C54 120.7(10) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 H53 119.6 . . ?
C53 C54 C55 119.9(11) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C56 C55 C54 119.6(11) . . ?
C56 C55 H55 120.2 . . ?
C54 C55 H55 120.2 . . ?
C55 C56 C57 120.9(11) . . ?
C55 C56 H56 119.6 . . ?
C57 C56 H56 119.6 . . ?
C56 C57 C52 120.6(10) . . ?
C56 C57 H57 119.7 . . ?
C52 C57 H57 119.7 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 C67 117.3(11) . . ?
C63 C62 C61 123.3(13) . . ?
C67 C62 C61 119.3(11) . . ?
C62 C63 C64 121.5(13) . . ?
C62 C63 H63 119.3 . . ?
C64 C63 H63 119.3 . . ?
C65 C64 C63 120.1(13) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C66 C65 C64 119.9(12) . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C66 C67 120.2(12) . . ?
C65 C66 H66 119.9 . . ?
C67 C66 H66 119.9 . . ?
C66 C67 C62 120.9(11) . . ?
C66 C67 H67 119.5 . . ?
C62 C67 H67 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N2 B1 N1 108.1(9) . . . . ?
C14 N2 B1 N1 -76.3(9) . . . . ?
C8 N2 B1 Ru1 5.6(9) . . . . ?
C14 N2 B1 Ru1 -178.8(6) . . . . ?
C1 N1 B1 N2 -69.1(10) . . . . ?
C7 N1 B1 N2 104.5(9) . . . . ?
C1 N1 B1 Ru1 33.0(9) . . . . ?
C7 N1 B1 Ru1 -153.4(7) . . . . ?
C15 N3 B2 N4 -70.0(10) . . . . ?
C21 N3 B2 N4 105.9(9) . . . . ?
C15 N3 B2 Ru1 31.9(9) . . . . ?
C21 N3 B2 Ru1 -152.1(7) . . . . ?
C22 N4 B2 N3 108.6(10) . . . . ?
C28 N4 B2 N3 -77.0(9) . . . . ?
C22 N4 B2 Ru1 7.2(9) . . . . ?
C28 N4 B2 Ru1 -178.5(6) . . . . ?
C7 N1 C1 S1 171.9(7) . . . . ?
B1 N1 C1 S1 -13.8(12) . . . . ?
C7 N1 C1 S2 -3.3(10) . . . . ?
B1 N1 C1 S2 171.0(7) . . . . ?
Ru1 S1 C1 N1 -17.8(8) . . . . ?
Ru1 S1 C1 S2 157.0(5) . . . . ?
C2 S2 C1 N1 2.7(7) . . . . ?
C2 S2 C1 S1 -172.6(6) . . . . ?
C1 S2 C2 C3 177.0(10) . . . . ?
C1 S2 C2 C7 -1.4(8) . . . . ?
C7 C2 C3 C4 1.7(15) . . . . ?
S2 C2 C3 C4 -176.5(9) . . . . ?
C2 C3 C4 C5 1.0(17) . . . . ?
C3 C4 C5 C6 -1.8(18) . . . . ?
C4 C5 C6 C7 -0.2(16) . . . . ?
C5 C6 C7 N1 176.9(9) . . . . ?
C5 C6 C7 C2 2.8(15) . . . . ?
C1 N1 C7 C6 -172.2(9) . . . . ?
B1 N1 C7 C6 13.7(15) . . . . ?
C1 N1 C7 C2 2.3(11) . . . . ?
B1 N1 C7 C2 -171.9(8) . . . . ?
C3 C2 C7 C6 -3.6(14) . . . . ?
S2 C2 C7 C6 174.9(7) . . . . ?
C3 C2 C7 N1 -178.7(9) . . . . ?
S2 C2 C7 N1 -0.2(10) . . . . ?
C14 N2 C8 S3 -168.4(6) . . . . ?
B1 N2 C8 S3 7.7(12) . . . . ?
C14 N2 C8 S4 5.6(9) . . . . ?
B1 N2 C8 S4 -178.3(6) . . . . ?
Ru1 S3 C8 N2 -17.3(8) . . . . ?
Ru1 S3 C8 S4 168.9(4) . . . . ?
C9 S4 C8 N2 -5.0(7) . . . . ?
C9 S4 C8 S3 169.4(6) . . . . ?
C8 S4 C9 C10 -175.5(9) . . . . ?
C8 S4 C9 C14 2.9(7) . . . . ?
C14 C9 C10 C11 -2.0(14) . . . . ?
S4 C9 C10 C11 176.2(8) . . . . ?
C9 C10 C11 C12 2.1(15) . . . . ?
C10 C11 C12 C13 -0.5(16) . . . . ?
C11 C12 C13 C14 -1.3(15) . . . . ?
C12 C13 C14 C9 1.4(13) . . . . ?
C12 C13 C14 N2 -176.2(9) . . . . ?
C10 C9 C14 C13 0.2(14) . . . . ?
S4 C9 C14 C13 -178.3(7) . . . . ?
C10 C9 C14 N2 178.2(8) . . . . ?
S4 C9 C14 N2 -0.3(10) . . . . ?
C8 N2 C14 C13 174.4(9) . . . . ?
B1 N2 C14 C13 -1.9(13) . . . . ?
C8 N2 C14 C9 -3.3(10) . . . . ?
B1 N2 C14 C9 -179.6(8) . . . . ?
C21 N3 C15 S5 171.1(7) . . . . ?
B2 N3 C15 S5 -12.6(13) . . . . ?
C21 N3 C15 S6 -6.0(10) . . . . ?
B2 N3 C15 S6 170.3(7) . . . . ?
Ru1 S5 C15 N3 -18.4(9) . . . . ?
Ru1 S5 C15 S6 158.4(5) . . . . ?
C16 S6 C15 N3 3.0(7) . . . . ?
C16 S6 C15 S5 -174.2(6) . . . . ?
C15 S6 C16 C17 178.1(10) . . . . ?
C15 S6 C16 C21 0.7(8) . . . . ?
C21 C16 C17 C18 1.6(15) . . . . ?
S6 C16 C17 C18 -175.5(9) . . . . ?
C16 C17 C18 C19 0.0(16) . . . . ?
C17 C18 C19 C20 -1.2(16) . . . . ?
C18 C19 C20 C21 0.7(15) . . . . ?
C19 C20 C21 N3 -179.5(9) . . . . ?
C19 C20 C21 C16 0.9(14) . . . . ?
C15 N3 C21 C20 -173.0(9) . . . . ?
B2 N3 C21 C20 10.7(15) . . . . ?
C15 N3 C21 C16 6.6(12) . . . . ?
B2 N3 C21 C16 -169.7(8) . . . . ?
C17 C16 C21 C20 -2.1(14) . . . . ?
S6 C16 C21 C20 175.5(7) . . . . ?
C17 C16 C21 N3 178.2(8) . . . . ?
S6 C16 C21 N3 -4.1(11) . . . . ?
C28 N4 C22 S7 -173.5(6) . . . . ?
B2 N4 C22 S7 1.5(13) . . . . ?
C28 N4 C22 S8 2.8(9) . . . . ?
B2 N4 C22 S8 177.7(6) . . . . ?
Ru1 S7 C22 N4 -10.3(9) . . . . ?
Ru1 S7 C22 S8 173.6(4) . . . . ?
C23 S8 C22 N4 -1.6(7) . . . . ?
C23 S8 C22 S7 175.0(6) . . . . ?
C22 S8 C23 C28 -0.1(7) . . . . ?
C22 S8 C23 C24 -177.1(8) . . . . ?
C28 C23 C24 C25 1.1(13) . . . . ?
S8 C23 C24 C25 177.8(7) . . . . ?
C23 C24 C25 C26 -0.9(15) . . . . ?
C24 C25 C26 C27 0.4(15) . . . . ?
C25 C26 C27 C28 0.0(14) . . . . ?
C24 C23 C28 C27 -0.7(13) . . . . ?
S8 C23 C28 C27 -178.0(7) . . . . ?
C24 C23 C28 N4 178.9(7) . . . . ?
S8 C23 C28 N4 1.6(9) . . . . ?
C26 C27 C28 C23 0.2(13) . . . . ?
C26 C27 C28 N4 -179.4(8) . . . . ?
C22 N4 C28 C23 -2.8(10) . . . . ?
B2 N4 C28 C23 -178.0(7) . . . . ?
C22 N4 C28 C27 176.8(8) . . . . ?
B2 N4 C28 C27 1.6(13) . . . . ?
C57 C52 C53 C54 -2.6(17) . . . . ?
C51 C52 C53 C54 178.6(11) . . . . ?
C52 C53 C54 C55 2.7(18) . . . . ?
C53 C54 C55 C56 -1.1(18) . . . . ?
C54 C55 C56 C57 -0.3(19) . . . . ?
C55 C56 C57 C52 0(2) . . . . ?
C53 C52 C57 C56 1.2(18) . . . . ?
C51 C52 C57 C56 180.0(12) . . . . ?
C67 C62 C63 C64 1(2) . . . . ?
C61 C62 C63 C64 179.3(14) . . . . ?
C62 C63 C64 C65 -2(2) . . . . ?
C63 C64 C65 C66 3(2) . . . . ?
C64 C65 C66 C67 -2(2) . . . . ?
C65 C66 C67 C62 1.5(19) . . . . ?
C63 C62 C67 C66 -0.7(18) . . . . ?
C61 C62 C67 C66 -179.2(12) . . . . ?

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR SGGF7_0317                                             #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
####################################################################### 
# 
# 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_rume
_database_code_depnum_ccdc_archive 'CCDC 1890801'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;Institut des Sciences Chimiques  de Renne
France
;
_audit_update_record             
;
2019-01-28 deposited with the CCDC.	2019-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C63 H56 B4 Cl6 N8 O6 P2 Ru2 S16'
_chemical_formula_weight         2054.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   40.711(2)
_cell_length_b                   10.3815(5)
_cell_length_c                   38.999(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.745(2)
_cell_angle_gamma                90
_cell_volume                     16076.4(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1404
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      17.93

_exptl_crystal_description       Hexagonal
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_F_000             8272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.086
_shelx_estimated_absorpt_T_min   0.812
_shelx_estimated_absorpt_T_max   0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_process_details   'SADABS V2014/5(Bruker AXS.Inc)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46588
_diffrn_reflns_av_unetI/netI     0.1725
_diffrn_reflns_av_R_equivalents  0.1470
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.026
_diffrn_reflns_theta_max         23.591
_diffrn_reflns_theta_full        23.591
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             11974
_reflns_number_gt                5613
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0665P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11974
_refine_ls_number_parameters     976
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1649
_refine_ls_R_factor_gt           0.0671
_refine_ls_wR_factor_ref         0.1875
_refine_ls_wR_factor_gt          0.1397
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.2881(3) 1.0036(10) 0.3015(3) 0.031(3) Uani 1 1 d . . . . .
H1X H 0.2839 0.9855 0.3245 0.037 Uiso 1 1 calc R U . . .
H2X H 0.2666 1.0071 0.2849 0.037 Uiso 1 1 calc R U . . .
B2 B 0.0508(3) 0.2783(10) 0.3063(4) 0.034(3) Uani 1 1 d . . . . .
B3 B 0.2717(3) 0.7947(9) 0.4464(3) 0.031(3) Uani 1 1 d . . . . .
H3X H 0.2674 0.7770 0.4697 0.038 Uiso 1 1 calc R U . . .
B4 B 0.0192(3) 0.0563(10) 0.4466(4) 0.038(4) Uani 1 1 d . . . . .
H4X H 0.0130 0.0362 0.4689 0.045 Uiso 1 1 calc R U . . .
C1 C 0.0870(3) 0.4582(9) 0.3415(3) 0.041(3) Uani 1 1 d . . . . .
C2 C 0.1068(3) 0.5637(9) 0.2933(3) 0.044(3) Uani 1 1 d . . . . .
C3 C 0.1195(3) 0.6306(10) 0.2686(4) 0.063(4) Uani 1 1 d . . . . .
H3 H 0.1343 0.6987 0.2757 0.075 Uiso 1 1 calc R U . . .
C4 C 0.1106(3) 0.5979(11) 0.2336(4) 0.066(4) Uani 1 1 d . . . . .
H4 H 0.1198 0.6415 0.2171 0.079 Uiso 1 1 calc R U . . .
C5 C 0.0875(3) 0.4980(11) 0.2232(4) 0.064(4) Uani 1 1 d . . . . .
H5 H 0.0805 0.4780 0.1995 0.077 Uiso 1 1 calc R U . . .
C6 C 0.0751(3) 0.4283(10) 0.2480(4) 0.064(4) Uani 1 1 d . . . . .
H6 H 0.0599 0.3614 0.2409 0.077 Uiso 1 1 calc R U . . .
C7 C 0.0851(3) 0.4584(10) 0.2830(3) 0.039(3) Uani 1 1 d . . . . .
C8 C 0.0940(3) 0.0941(9) 0.3206(3) 0.035(3) Uani 1 1 d . . . . .
C9 C 0.0652(3) 0.0989(9) 0.2630(3) 0.038(3) Uani 1 1 d . . . . .
C10 C 0.0414(3) 0.1329(11) 0.2332(4) 0.052(3) Uani 1 1 d . . . . .
H10 H 0.0252 0.1944 0.2347 0.062 Uiso 1 1 calc R U . . .
C11 C 0.0417(3) 0.0753(12) 0.2010(4) 0.068(4) Uani 1 1 d . . . . .
H11 H 0.0256 0.0970 0.1809 0.082 Uiso 1 1 calc R U . . .
C12 C 0.0663(4) -0.0145(13) 0.1993(4) 0.071(4) Uani 1 1 d . . . . .
H12 H 0.0672 -0.0502 0.1776 0.085 Uiso 1 1 calc R U . . .
C13 C 0.0896(3) -0.0527(10) 0.2290(4) 0.056(4) Uani 1 1 d . . . . .
H13 H 0.1057 -0.1148 0.2274 0.068 Uiso 1 1 calc R U . . .
C14 C 0.0888(3) 0.0021(10) 0.2609(3) 0.043(3) Uani 1 1 d . . . . .
C15 C 0.0359(2) -0.0957(8) 0.4002(3) 0.026(3) Uani 1 1 d . . . . .
C16 C 0.0434(3) -0.2966(8) 0.4358(3) 0.036(3) Uani 1 1 d . . . . .
C17 C 0.0477(3) -0.4170(9) 0.4518(3) 0.040(3) Uani 1 1 d . . . . .
H17 H 0.0527 -0.4888 0.4397 0.048 Uiso 1 1 calc R U . . .
C18 C 0.0443(3) -0.4270(9) 0.4856(3) 0.050(4) Uani 1 1 d . . . . .
H18 H 0.0463 -0.5075 0.4963 0.060 Uiso 1 1 calc R U . . .
C19 C 0.0378(3) -0.3199(10) 0.5047(4) 0.056(4) Uani 1 1 d . . . . .
H19 H 0.0361 -0.3291 0.5279 0.068 Uiso 1 1 calc R U . . .
C20 C 0.0340(3) -0.1993(9) 0.4888(3) 0.044(3) Uani 1 1 d . . . . .
H20 H 0.0299 -0.1273 0.5014 0.052 Uiso 1 1 calc R U . . .
C21 C 0.0363(2) -0.1871(8) 0.4541(3) 0.033(3) Uani 1 1 d . . . . .
C22 C -0.0198(2) 0.2075(8) 0.3995(3) 0.033(3) Uani 1 1 d . . . . .
C23 C -0.0450(2) 0.0427(9) 0.4222(3) 0.036(3) Uani 1 1 d . . . . .
C24 C -0.0481(3) -0.0684(9) 0.4427(3) 0.044(3) Uani 1 1 d . . . . .
H24 H -0.0293 -0.1112 0.4556 0.053 Uiso 1 1 calc R U . . .
C25 C -0.0802(3) -0.1089(10) 0.4423(4) 0.061(4) Uani 1 1 d . . . . .
H25 H -0.0830 -0.1815 0.4554 0.073 Uiso 1 1 calc R U . . .
C26 C -0.1088(3) -0.0471(10) 0.4235(4) 0.058(4) Uani 1 1 d . . . . .
H26 H -0.1300 -0.0789 0.4243 0.070 Uiso 1 1 calc R U . . .
C27 C -0.1062(3) 0.0595(11) 0.4040(3) 0.052(3) Uani 1 1 d . . . . .
H27 H -0.1252 0.1009 0.3910 0.063 Uiso 1 1 calc R U . . .
C28 C -0.0735(3) 0.1043(9) 0.4043(3) 0.036(3) Uani 1 1 d . . . . .
C29 C 0.1262(3) 0.3272(11) 0.4600(3) 0.061(4) Uani 1 1 d . . . . .
H29A H 0.1336 0.2772 0.4425 0.092 Uiso 1 1 calc R U . . .
H29B H 0.1406 0.3113 0.4826 0.092 Uiso 1 1 calc R U . . .
H29C H 0.1269 0.4171 0.4544 0.092 Uiso 1 1 calc R U . . .
C30 C 0.1122(3) 0.0125(10) 0.4770(3) 0.057(4) Uani 1 1 d . . . . .
H30A H 0.1157 0.0819 0.4937 0.086 Uiso 1 1 calc R U . . .
H30B H 0.1331 -0.0314 0.4779 0.086 Uiso 1 1 calc R U . . .
H30C H 0.0961 -0.0468 0.4826 0.086 Uiso 1 1 calc R U . . .
C31 C 0.3205(3) 1.2064(9) 0.3317(3) 0.039(3) Uani 1 1 d . . . . .
C32 C 0.3187(3) 1.3348(10) 0.2769(3) 0.042(3) Uani 1 1 d . . . . .
C33 C 0.3189(3) 1.4192(11) 0.2506(3) 0.048(3) Uani 1 1 d . . . . .
H33 H 0.3285 1.5004 0.2552 0.057 Uiso 1 1 calc R U . . .
C34 C 0.3047(3) 1.3825(10) 0.2171(4) 0.053(4) Uani 1 1 d . . . . .
H34 H 0.3046 1.4395 0.1987 0.064 Uiso 1 1 calc R U . . .
C35 C 0.2903(3) 1.2625(11) 0.2099(3) 0.047(3) Uani 1 1 d . . . . .
H35 H 0.2807 1.2390 0.1868 0.057 Uiso 1 1 calc R U . . .
C36 C 0.2901(3) 1.1744(10) 0.2379(3) 0.045(3) Uani 1 1 d . . . . .
H36 H 0.2805 1.0933 0.2332 0.054 Uiso 1 1 calc R U . . .
C37 C 0.3043(3) 1.2101(9) 0.2718(3) 0.035(3) Uani 1 1 d . . . . .
C38 C 0.3382(3) 0.8509(9) 0.3112(3) 0.045(3) Uani 1 1 d . . . . .
C39 C 0.3041(3) 0.8451(10) 0.2566(4) 0.049(3) Uani 1 1 d . . . . .
C40 C 0.2748(4) 0.8534(10) 0.2300(4) 0.059(4) Uani 1 1 d . . . . .
H40 H 0.2559 0.8946 0.2344 0.071 Uiso 1 1 calc R U . . .
C41 C 0.2738(4) 0.8004(12) 0.1971(4) 0.074(4) Uani 1 1 d . . . . .
H41 H 0.2544 0.8071 0.1795 0.089 Uiso 1 1 calc R U . . .
C42 C 0.3013(6) 0.7385(12) 0.1906(4) 0.094(6) Uani 1 1 d . . . . .
H42 H 0.3006 0.7050 0.1684 0.113 Uiso 1 1 calc R U . . .
C43 C 0.3301(5) 0.7247(11) 0.2164(4) 0.077(5) Uani 1 1 d . . . . .
H43 H 0.3488 0.6827 0.2117 0.092 Uiso 1 1 calc R U . . .
C44 C 0.3310(4) 0.7749(10) 0.2502(4) 0.064(4) Uani 1 1 d . . . . .
C45 C 0.2851(2) 0.6394(8) 0.3996(3) 0.027(3) Uani 1 1 d . . . . .
C46 C 0.2921(3) 0.4408(9) 0.4349(3) 0.036(3) Uani 1 1 d . . . . .
C47 C 0.2953(3) 0.3162(9) 0.4501(4) 0.044(3) Uani 1 1 d . . . . .
H47 H 0.2983 0.2431 0.4374 0.053 Uiso 1 1 calc R U . . .
C48 C 0.2935(3) 0.3103(10) 0.4848(4) 0.057(4) Uani 1 1 d . . . . .
H48 H 0.2957 0.2301 0.4957 0.068 Uiso 1 1 calc R U . . .
C49 C 0.2888(3) 0.4177(9) 0.5046(3) 0.050(3) Uani 1 1 d . . . . .
H49 H 0.2876 0.4085 0.5280 0.060 Uiso 1 1 calc R U . . .
C50 C 0.2857(3) 0.5390(10) 0.4889(3) 0.045(3) Uani 1 1 d . . . . .
H50 H 0.2834 0.6120 0.5020 0.054 Uiso 1 1 calc R U . . .
C51 C 0.2862(2) 0.5494(8) 0.4534(3) 0.031(3) Uani 1 1 d . . . . .
C52 C 0.2301(2) 0.9460(9) 0.4017(3) 0.034(3) Uani 1 1 d . . . . .
C53 C 0.1767(3) 0.8488(9) 0.4116(3) 0.037(3) Uani 1 1 d . . . . .
C54 C 0.1448(3) 0.8103(10) 0.4152(3) 0.047(3) Uani 1 1 d . . . . .
H54 H 0.1256 0.8555 0.4043 0.057 Uiso 1 1 calc R U . . .
C55 C 0.1426(3) 0.7036(10) 0.4354(3) 0.048(3) Uani 1 1 d . . . . .
H55 H 0.1217 0.6735 0.4375 0.058 Uiso 1 1 calc R U . . .
C56 C 0.1716(3) 0.6408(9) 0.4526(3) 0.043(3) Uani 1 1 d . . . . .
H56 H 0.1696 0.5716 0.4671 0.052 Uiso 1 1 calc R U . . .
C57 C 0.2037(3) 0.6766(8) 0.4491(3) 0.039(3) Uani 1 1 d . . . . .
H57 H 0.2228 0.6308 0.4600 0.047 Uiso 1 1 calc R U . . .
C58 C 0.2058(2) 0.7842(8) 0.4285(3) 0.027(3) Uani 1 1 d . . . . .
C59 C 0.3642(3) 0.7532(11) 0.4709(3) 0.063(4) Uani 1 1 d . . . . .
H59A H 0.3621 0.8181 0.4878 0.095 Uiso 1 1 calc R U . . .
H59B H 0.3876 0.7322 0.4732 0.095 Uiso 1 1 calc R U . . .
H59C H 0.3521 0.6775 0.4750 0.095 Uiso 1 1 calc R U . . .
C60 C 0.3761(3) 1.0711(11) 0.4493(4) 0.069(4) Uani 1 1 d . . . . .
H60A H 0.3855 1.0040 0.4374 0.103 Uiso 1 1 calc R U . . .
H60B H 0.3909 1.0883 0.4716 0.103 Uiso 1 1 calc R U . . .
H60C H 0.3734 1.1478 0.4352 0.103 Uiso 1 1 calc R U . . .
C61 C 0.9972(6) 0.7039(19) 0.2970(6) 0.185(9) Uani 1 1 d . U . . .
H61A H 0.9878 0.7607 0.3121 0.221 Uiso 1 1 calc R U . . .
H61B H 0.9810 0.6989 0.2747 0.221 Uiso 1 1 calc R U . . .
C62 C 0.0577(9) 0.5968(17) 0.1180(6) 0.27(2) Uani 1 1 d . . . . .
H62A H 0.0388 0.5741 0.1281 0.330 Uiso 1 1 calc R U . . .
H62B H 0.0740 0.5279 0.1245 0.330 Uiso 1 1 calc R U . . .
C63 C 0.3213(3) 0.9144(13) 0.1149(4) 0.093(5) Uani 1 1 d . . . . .
H63A H 0.3387 0.9597 0.1062 0.112 Uiso 1 1 calc R U . . .
H63B H 0.3323 0.8523 0.1323 0.112 Uiso 1 1 calc R U . . .
Cl1 Cl 1.00052(18) 0.5588(7) 0.3148(2) 0.150(3) Uani 0.7501 1 d . U P . .
Cl2 Cl 1.0318(2) 0.7731(8) 0.2896(2) 0.203(3) Uani 0.8374 1 d . U P . .
Cl3 Cl 0.0731(2) 0.7092(7) 0.1379(2) 0.219(3) Uani 1 1 d . U . . .
Cl4 Cl 0.04315(10) 0.5818(3) 0.07350(12) 0.0928(13) Uani 1 1 d . . . . .
Cl5 Cl 0.29492(11) 0.8337(4) 0.08023(16) 0.1248(19) Uani 1 1 d . . . . .
Cl6 Cl 0.29858(10) 1.0250(4) 0.13483(12) 0.1026(15) Uani 1 1 d . . . . .
H5X H 0.038(2) 0.271(7) 0.330(3) 0.04(3) Uiso 1 1 d . . . . .
H6X H 0.025(2) 0.293(7) 0.283(3) 0.04(3) Uiso 1 1 d . . . . .
N1 N 0.0758(2) 0.3975(7) 0.3115(3) 0.035(2) Uani 1 1 d . . . . .
N2 N 0.0697(2) 0.1532(7) 0.2967(3) 0.035(2) Uani 1 1 d . . . . .
N3 N 0.03089(18) -0.0748(6) 0.4325(2) 0.027(2) Uani 1 1 d . . . . .
N4 N -0.0145(2) 0.1034(7) 0.4202(2) 0.034(2) Uani 1 1 d . . . . .
N5 N 0.3059(2) 1.1392(7) 0.3025(2) 0.030(2) Uani 1 1 d . . . . .
N6 N 0.3091(2) 0.8927(7) 0.2910(2) 0.031(2) Uani 1 1 d . . . . .
N7 N 0.28172(19) 0.6618(7) 0.4321(2) 0.029(2) Uani 1 1 d . . . . .
N8 N 0.23624(19) 0.8411(7) 0.4223(2) 0.028(2) Uani 1 1 d . . . . .
O1 O 0.04559(15) 0.1524(5) 0.45450(18) 0.0318(18) Uani 1 1 d . . . . .
O2 O 0.09219(17) 0.2914(6) 0.4609(2) 0.044(2) Uani 1 1 d . . . . .
O3 O 0.09969(15) 0.0632(6) 0.4421(2) 0.0380(19) Uani 1 1 d . . . . .
O4 O 0.29766(15) 0.8899(5) 0.45154(17) 0.0297(17) Uani 1 1 d . . . . .
O5 O 0.35040(16) 0.8017(6) 0.4355(2) 0.041(2) Uani 1 1 d . . . . .
O6 O 0.34356(16) 1.0305(6) 0.4547(2) 0.044(2) Uani 1 1 d . . . . .
P1 P 0.07393(7) 0.1808(2) 0.43417(8) 0.0340(8) Uani 1 1 d . . . . .
P2 P 0.32429(7) 0.9187(2) 0.42913(8) 0.0308(7) Uani 1 1 d . . . . .
Ru1 Ru 0.05738(2) 0.21839(7) 0.37805(2) 0.0315(3) Uani 1 1 d . . . . .
Ru2 Ru 0.30371(2) 0.95413(7) 0.37335(2) 0.0312(3) Uani 1 1 d . . . . .
S1 S 0.11193(8) 0.5924(3) 0.33768(10) 0.0592(10) Uani 1 1 d . . . . .
S2 S 0.08122(7) 0.4247(2) 0.38204(8) 0.0437(8) Uani 1 1 d . . . . .
S3 S 0.10636(7) 0.1272(3) 0.36411(8) 0.0418(8) Uani 1 1 d . . . . .
S4 S 0.11364(8) -0.0287(3) 0.30245(9) 0.0509(9) Uani 1 1 d . . . . .
S5 S 0.03272(7) 0.0080(2) 0.36600(8) 0.0372(7) Uani 1 1 d . . . . .
S6 S 0.00740(7) 0.3141(2) 0.38732(9) 0.0416(8) Uani 1 1 d . . . . .
S7 S 0.04579(8) -0.2539(2) 0.39323(8) 0.0438(8) Uani 1 1 d . . . . .
S8 S -0.06177(7) 0.2372(3) 0.38238(9) 0.0493(9) Uani 1 1 d . . . . .
S9 S 0.32470(7) 1.1637(2) 0.37393(8) 0.0405(8) Uani 1 1 d . . . . .
S10 S 0.33459(8) 1.3568(2) 0.32187(9) 0.0518(9) Uani 1 1 d . . . . .
S11 S 0.35165(7) 0.8758(3) 0.35483(9) 0.0441(8) Uani 1 1 d . . . . .
S12 S 0.36132(9) 0.7567(3) 0.28873(11) 0.0658(11) Uani 1 1 d . . . . .
S13 S 0.28136(7) 0.7403(2) 0.36452(8) 0.0380(8) Uani 1 1 d . . . . .
S14 S 0.29306(7) 0.4790(2) 0.39192(8) 0.0424(8) Uani 1 1 d . . . . .
S15 S 0.18714(7) 0.9790(3) 0.38823(9) 0.0478(9) Uani 1 1 d . . . . .
S16 S 0.25535(7) 1.0490(2) 0.38685(8) 0.0396(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 N6 1.540(12) . ?
B1 N5 1.580(12) . ?
B1 H1X 0.9700 . ?
B1 H2X 0.9700 . ?
B2 N1 1.585(13) . ?
B2 N2 1.595(13) . ?
B2 H5X 1.14(9) . ?
B2 H6X 1.25(9) . ?
B3 O4 1.429(12) . ?
B3 N7 1.575(12) . ?
B3 N8 1.612(14) . ?
B3 H3X 0.9800 . ?
B4 O1 1.448(12) . ?
B4 N3 1.579(12) . ?
B4 N4 1.599(15) . ?
B4 H4X 0.9800 . ?
C1 N1 1.319(13) . ?
C1 S2 1.685(12) . ?
C1 S1 1.748(10) . ?
C2 C3 1.379(15) . ?
C2 C7 1.407(14) . ?
C2 S1 1.721(12) . ?
C3 C4 1.374(17) . ?
C3 H3 0.9300 . ?
C4 C5 1.398(16) . ?
C4 H4 0.9300 . ?
C5 C6 1.389(16) . ?
C5 H5 0.9300 . ?
C6 C7 1.370(16) . ?
C6 H6 0.9300 . ?
C7 N1 1.405(12) . ?
C8 N2 1.349(13) . ?
C8 S3 1.694(12) . ?
C8 S4 1.736(9) . ?
C9 C10 1.383(15) . ?
C9 N2 1.404(14) . ?
C9 C14 1.405(13) . ?
C10 C11 1.395(16) . ?
C10 H10 0.9300 . ?
C11 C12 1.380(17) . ?
C11 H11 0.9300 . ?
C12 C13 1.386(17) . ?
C12 H12 0.9300 . ?
C13 C14 1.375(15) . ?
C13 H13 0.9300 . ?
C14 S4 1.739(12) . ?
C15 N3 1.340(12) . ?
C15 S5 1.695(10) . ?
C15 S7 1.726(9) . ?
C16 C17 1.391(13) . ?
C16 C21 1.404(12) . ?
C16 S7 1.742(11) . ?
C17 C18 1.358(15) . ?
C17 H17 0.9300 . ?
C18 C19 1.394(14) . ?
C18 H18 0.9300 . ?
C19 C20 1.391(13) . ?
C19 H19 0.9300 . ?
C20 C21 1.383(14) . ?
C20 H20 0.9300 . ?
C21 N3 1.426(12) . ?
C22 N4 1.337(12) . ?
C22 S6 1.705(10) . ?
C22 S8 1.722(10) . ?
C23 C28 1.373(13) . ?
C23 N4 1.412(11) . ?
C23 C24 1.423(14) . ?
C24 C25 1.372(13) . ?
C24 H24 0.9300 . ?
C25 C26 1.389(16) . ?
C25 H25 0.9300 . ?
C26 C27 1.360(15) . ?
C26 H26 0.9300 . ?
C27 C28 1.408(13) . ?
C27 H27 0.9300 . ?
C28 S8 1.746(10) . ?
C29 O2 1.439(11) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 O3 1.443(12) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 N5 1.358(13) . ?
C31 S9 1.676(12) . ?
C31 S10 1.735(9) . ?
C32 C33 1.352(14) . ?
C32 C37 1.417(13) . ?
C32 S10 1.745(12) . ?
C33 C34 1.361(15) . ?
C33 H33 0.9300 . ?
C34 C35 1.379(14) . ?
C34 H34 0.9300 . ?
C35 C36 1.425(14) . ?
C35 H35 0.9300 . ?
C36 C37 1.371(15) . ?
C36 H36 0.9300 . ?
C37 N5 1.394(13) . ?
C38 N6 1.343(13) . ?
C38 S11 1.687(13) . ?
C38 S12 1.725(10) . ?
C39 C44 1.383(16) . ?
C39 C40 1.400(17) . ?
C39 N6 1.403(15) . ?
C40 C41 1.387(17) . ?
C40 H40 0.9300 . ?
C41 C42 1.361(19) . ?
C41 H41 0.9300 . ?
C42 C43 1.37(2) . ?
C42 H42 0.9300 . ?
C43 C44 1.409(18) . ?
C43 H43 0.9300 . ?
C44 S12 1.733(15) . ?
C45 N7 1.326(12) . ?
C45 S13 1.703(9) . ?
C45 S14 1.734(9) . ?
C46 C51 1.388(13) . ?
C46 C47 1.417(13) . ?
C46 S14 1.733(11) . ?
C47 C48 1.369(16) . ?
C47 H47 0.9300 . ?
C48 C49 1.394(14) . ?
C48 H48 0.9300 . ?
C49 C50 1.393(13) . ?
C49 H49 0.9300 . ?
C50 C51 1.391(14) . ?
C50 H50 0.9300 . ?
C51 N7 1.422(12) . ?
C52 N8 1.344(12) . ?
C52 S16 1.674(10) . ?
C52 S15 1.745(10) . ?
C53 C58 1.393(13) . ?
C53 C54 1.395(13) . ?
C53 S15 1.734(10) . ?
C54 C55 1.373(14) . ?
C54 H54 0.9300 . ?
C55 C56 1.386(14) . ?
C55 H55 0.9300 . ?
C56 C57 1.392(13) . ?
C56 H56 0.9300 . ?
C57 C58 1.388(13) . ?
C57 H57 0.9300 . ?
C58 N8 1.441(11) . ?
C59 O5 1.461(13) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 O6 1.450(11) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 Cl1 1.651(19) . ?
C61 Cl2 1.66(2) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 Cl3 1.46(2) . ?
C62 Cl4 1.71(2) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 Cl5 1.746(15) . ?
C63 Cl6 1.760(14) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
O1 P1 1.565(6) . ?
O2 P1 1.617(7) . ?
O3 P1 1.595(6) . ?
O4 P2 1.564(6) . ?
O5 P2 1.597(7) . ?
O6 P2 1.617(7) . ?
P1 Ru1 2.178(3) . ?
P2 Ru2 2.183(3) . ?
Ru1 S2 2.342(3) . ?
Ru1 S6 2.363(3) . ?
Ru1 S3 2.376(3) . ?
Ru1 S5 2.407(3) . ?
Ru1 H5X 1.95(9) . ?
Ru2 S9 2.335(3) . ?
Ru2 S16 2.362(3) . ?
Ru2 S11 2.370(3) . ?
Ru2 S13 2.395(3) . ?

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
N6 B1 N5 113.3(8) . . ?
N6 B1 H1X 108.9 . . ?
N5 B1 H1X 108.9 . . ?
N6 B1 H2X 108.9 . . ?
N5 B1 H2X 108.9 . . ?
H1X B1 H2X 107.7 . . ?
N1 B2 N2 109.7(8) . . ?
N1 B2 H5X 109(4) . . ?
N2 B2 H5X 117(4) . . ?
N1 B2 H6X 114(4) . . ?
N2 B2 H6X 108(4) . . ?
H5X B2 H6X 98(6) . . ?
O4 B3 N7 114.5(8) . . ?
O4 B3 N8 114.5(8) . . ?
N7 B3 N8 109.0(8) . . ?
O4 B3 H3X 106.0 . . ?
N7 B3 H3X 106.0 . . ?
N8 B3 H3X 106.0 . . ?
O1 B4 N3 113.8(8) . . ?
O1 B4 N4 114.6(8) . . ?
N3 B4 N4 108.7(9) . . ?
O1 B4 H4X 106.4 . . ?
N3 B4 H4X 106.4 . . ?
N4 B4 H4X 106.4 . . ?
N1 C1 S2 129.7(8) . . ?
N1 C1 S1 113.6(8) . . ?
S2 C1 S1 116.7(7) . . ?
C3 C2 C7 119.9(12) . . ?
C3 C2 S1 129.4(10) . . ?
C7 C2 S1 110.7(8) . . ?
C4 C3 C2 120.8(12) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 119.0(12) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C4 120.6(13) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C7 C6 C5 119.9(12) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 N1 127.7(11) . . ?
C6 C7 C2 119.6(10) . . ?
N1 C7 C2 112.6(11) . . ?
N2 C8 S3 127.7(8) . . ?
N2 C8 S4 112.6(8) . . ?
S3 C8 S4 119.7(7) . . ?
C10 C9 N2 127.3(11) . . ?
C10 C9 C14 119.7(11) . . ?
N2 C9 C14 113.0(11) . . ?
C9 C10 C11 120.2(12) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 118.9(14) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C11 C12 C13 121.6(13) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C14 C13 C12 119.3(12) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C9 120.1(12) . . ?
C13 C14 S4 129.8(10) . . ?
C9 C14 S4 110.1(9) . . ?
N3 C15 S5 129.5(7) . . ?
N3 C15 S7 113.0(7) . . ?
S5 C15 S7 117.5(6) . . ?
C17 C16 C21 121.3(10) . . ?
C17 C16 S7 128.9(8) . . ?
C21 C16 S7 109.8(7) . . ?
C18 C17 C16 118.3(10) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
C17 C18 C19 121.8(10) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C20 C19 C18 119.7(11) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C21 C20 C19 119.5(10) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C16 119.2(9) . . ?
C20 C21 N3 128.1(9) . . ?
C16 C21 N3 112.6(9) . . ?
N4 C22 S6 131.7(8) . . ?
N4 C22 S8 113.2(7) . . ?
S6 C22 S8 115.1(6) . . ?
C28 C23 N4 114.8(9) . . ?
C28 C23 C24 119.6(9) . . ?
N4 C23 C24 125.4(10) . . ?
C25 C24 C23 116.3(11) . . ?
C25 C24 H24 121.8 . . ?
C23 C24 H24 121.8 . . ?
C24 C25 C26 123.4(11) . . ?
C24 C25 H25 118.3 . . ?
C26 C25 H25 118.3 . . ?
C27 C26 C25 120.7(10) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 117.0(11) . . ?
C26 C27 H27 121.5 . . ?
C28 C27 H27 121.5 . . ?
C23 C28 C27 122.8(10) . . ?
C23 C28 S8 109.0(7) . . ?
C27 C28 S8 128.2(9) . . ?
O2 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O3 C30 H30A 109.5 . . ?
O3 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O3 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N5 C31 S9 128.3(7) . . ?
N5 C31 S10 112.4(8) . . ?
S9 C31 S10 119.3(7) . . ?
C33 C32 C37 123.8(12) . . ?
C33 C32 S10 128.0(9) . . ?
C37 C32 S10 108.2(9) . . ?
C32 C33 C34 118.4(11) . . ?
C32 C33 H33 120.8 . . ?
C34 C33 H33 120.8 . . ?
C33 C34 C35 121.3(11) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C34 C35 C36 119.8(12) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C37 C36 C35 119.5(10) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C36 C37 N5 128.0(10) . . ?
C36 C37 C32 117.1(11) . . ?
N5 C37 C32 114.9(10) . . ?
N6 C38 S11 126.1(8) . . ?
N6 C38 S12 113.3(9) . . ?
S11 C38 S12 120.5(8) . . ?
C44 C39 C40 118.5(13) . . ?
C44 C39 N6 113.9(13) . . ?
C40 C39 N6 127.4(12) . . ?
C41 C40 C39 120.4(14) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C42 C41 C40 120.1(16) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C43 121.2(16) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C42 C43 C44 119.2(15) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
C39 C44 C43 120.4(15) . . ?
C39 C44 S12 110.0(11) . . ?
C43 C44 S12 129.6(13) . . ?
N7 C45 S13 130.6(7) . . ?
N7 C45 S14 113.3(7) . . ?
S13 C45 S14 116.1(6) . . ?
C51 C46 C47 122.3(10) . . ?
C51 C46 S14 111.2(7) . . ?
C47 C46 S14 126.5(9) . . ?
C48 C47 C46 115.7(10) . . ?
C48 C47 H47 122.1 . . ?
C46 C47 H47 122.1 . . ?
C47 C48 C49 123.6(10) . . ?
C47 C48 H48 118.2 . . ?
C49 C48 H48 118.2 . . ?
C48 C49 C50 119.4(12) . . ?
C48 C49 H49 120.3 . . ?
C50 C49 H49 120.3 . . ?
C51 C50 C49 119.1(10) . . ?
C51 C50 H50 120.5 . . ?
C49 C50 H50 120.5 . . ?
C46 C51 C50 119.7(9) . . ?
C46 C51 N7 112.1(10) . . ?
C50 C51 N7 128.1(9) . . ?
N8 C52 S16 132.6(8) . . ?
N8 C52 S15 112.5(7) . . ?
S16 C52 S15 114.9(6) . . ?
C58 C53 C54 121.7(10) . . ?
C58 C53 S15 110.1(7) . . ?
C54 C53 S15 128.2(9) . . ?
C55 C54 C53 118.0(11) . . ?
C55 C54 H54 121.0 . . ?
C53 C54 H54 121.0 . . ?
C54 C55 C56 120.1(10) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C57 122.9(10) . . ?
C55 C56 H56 118.5 . . ?
C57 C56 H56 118.5 . . ?
C58 C57 C56 116.7(10) . . ?
C58 C57 H57 121.6 . . ?
C56 C57 H57 121.6 . . ?
C57 C58 C53 120.5(9) . . ?
C57 C58 N8 126.2(9) . . ?
C53 C58 N8 113.3(8) . . ?
O5 C59 H59A 109.5 . . ?
O5 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
O5 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O6 C60 H60A 109.5 . . ?
O6 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
O6 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Cl1 C61 Cl2 118.3(14) . . ?
Cl1 C61 H61A 107.7 . . ?
Cl2 C61 H61A 107.7 . . ?
Cl1 C61 H61B 107.7 . . ?
Cl2 C61 H61B 107.7 . . ?
H61A C61 H61B 107.1 . . ?
Cl3 C62 Cl4 128.5(13) . . ?
Cl3 C62 H62A 105.2 . . ?
Cl4 C62 H62A 105.2 . . ?
Cl3 C62 H62B 105.2 . . ?
Cl4 C62 H62B 105.2 . . ?
H62A C62 H62B 105.9 . . ?
Cl5 C63 Cl6 111.1(8) . . ?
Cl5 C63 H63A 109.4 . . ?
Cl6 C63 H63A 109.4 . . ?
Cl5 C63 H63B 109.4 . . ?
Cl6 C63 H63B 109.4 . . ?
H63A C63 H63B 108.0 . . ?
C1 N1 C7 112.7(9) . . ?
C1 N1 B2 125.1(9) . . ?
C7 N1 B2 121.9(10) . . ?
C8 N2 C9 113.0(9) . . ?
C8 N2 B2 121.7(10) . . ?
C9 N2 B2 125.2(10) . . ?
C15 N3 C21 112.8(7) . . ?
C15 N3 B4 125.9(8) . . ?
C21 N3 B4 121.3(9) . . ?
C22 N4 C23 111.6(8) . . ?
C22 N4 B4 129.5(8) . . ?
C23 N4 B4 118.0(8) . . ?
C31 N5 C37 112.3(8) . . ?
C31 N5 B1 126.2(9) . . ?
C37 N5 B1 121.0(9) . . ?
C38 N6 C39 111.7(10) . . ?
C38 N6 B1 123.7(9) . . ?
C39 N6 B1 123.1(10) . . ?
C45 N7 C51 112.9(8) . . ?
C45 N7 B3 125.5(8) . . ?
C51 N7 B3 121.4(9) . . ?
C52 N8 C58 112.2(8) . . ?
C52 N8 B3 127.9(8) . . ?
C58 N8 B3 118.3(8) . . ?
B4 O1 P1 128.0(7) . . ?
C29 O2 P1 118.5(7) . . ?
C30 O3 P1 122.8(7) . . ?
B3 O4 P2 129.5(7) . . ?
C59 O5 P2 120.9(7) . . ?
C60 O6 P2 116.9(7) . . ?
O1 P1 O3 106.5(3) . . ?
O1 P1 O2 95.4(4) . . ?
O3 P1 O2 103.3(4) . . ?
O1 P1 Ru1 116.3(3) . . ?
O3 P1 Ru1 112.1(3) . . ?
O2 P1 Ru1 121.1(3) . . ?
O4 P2 O5 106.7(4) . . ?
O4 P2 O6 95.4(4) . . ?
O5 P2 O6 103.5(4) . . ?
O4 P2 Ru2 115.3(3) . . ?
O5 P2 Ru2 112.3(3) . . ?
O6 P2 Ru2 121.5(3) . . ?
P1 Ru1 S2 93.75(11) . . ?
P1 Ru1 S6 90.43(11) . . ?
S2 Ru1 S6 87.92(10) . . ?
P1 Ru1 S3 93.98(11) . . ?
S2 Ru1 S3 91.31(10) . . ?
S6 Ru1 S3 175.56(12) . . ?
P1 Ru1 S5 93.25(10) . . ?
S2 Ru1 S5 172.63(11) . . ?
S6 Ru1 S5 94.32(9) . . ?
S3 Ru1 S5 85.92(10) . . ?
P1 Ru1 H5X 172(2) . . ?
S2 Ru1 H5X 83(2) . . ?
S6 Ru1 H5X 82(2) . . ?
S3 Ru1 H5X 94(2) . . ?
S5 Ru1 H5X 90(2) . . ?
P2 Ru2 S9 95.05(11) . . ?
P2 Ru2 S16 90.20(10) . . ?
S9 Ru2 S16 86.03(9) . . ?
P2 Ru2 S11 94.88(11) . . ?
S9 Ru2 S11 89.91(10) . . ?
S16 Ru2 S11 173.75(11) . . ?
P2 Ru2 S13 92.13(10) . . ?
S9 Ru2 S13 172.45(11) . . ?
S16 Ru2 S13 96.29(9) . . ?
S11 Ru2 S13 87.15(10) . . ?
C2 S1 C1 90.2(5) . . ?
C1 S2 Ru1 105.6(4) . . ?
C8 S3 Ru1 103.4(4) . . ?
C8 S4 C14 91.1(6) . . ?
C15 S5 Ru1 117.8(3) . . ?
C22 S6 Ru1 113.8(3) . . ?
C15 S7 C16 91.7(5) . . ?
C22 S8 C28 91.4(5) . . ?
C31 S9 Ru2 106.2(4) . . ?
C31 S10 C32 92.2(6) . . ?
C38 S11 Ru2 104.7(4) . . ?
C38 S12 C44 90.9(7) . . ?
C45 S13 Ru2 119.4(4) . . ?
C46 S14 C45 90.4(5) . . ?
C53 S15 C52 91.9(5) . . ?
C52 S16 Ru2 114.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 C2 C3 C4 1.7(18) . . . . ?
S1 C2 C3 C4 -175.3(10) . . . . ?
C2 C3 C4 C5 2(2) . . . . ?
C3 C4 C5 C6 -3.3(19) . . . . ?
C4 C5 C6 C7 0.8(18) . . . . ?
C5 C6 C7 N1 -178.7(10) . . . . ?
C5 C6 C7 C2 3.0(18) . . . . ?
C3 C2 C7 C6 -4.2(16) . . . . ?
S1 C2 C7 C6 173.3(9) . . . . ?
C3 C2 C7 N1 177.2(10) . . . . ?
S1 C2 C7 N1 -5.3(11) . . . . ?
N2 C9 C10 C11 175.5(10) . . . . ?
C14 C9 C10 C11 -2.7(16) . . . . ?
C9 C10 C11 C12 -0.8(18) . . . . ?
C10 C11 C12 C13 3.0(19) . . . . ?
C11 C12 C13 C14 -1.5(19) . . . . ?
C12 C13 C14 C9 -2.1(17) . . . . ?
C12 C13 C14 S4 178.0(9) . . . . ?
C10 C9 C14 C13 4.1(15) . . . . ?
N2 C9 C14 C13 -174.3(9) . . . . ?
C10 C9 C14 S4 -175.9(8) . . . . ?
N2 C9 C14 S4 5.6(11) . . . . ?
C21 C16 C17 C18 1.3(17) . . . . ?
S7 C16 C17 C18 -179.5(9) . . . . ?
C16 C17 C18 C19 -2.2(18) . . . . ?
C17 C18 C19 C20 1.4(18) . . . . ?
C18 C19 C20 C21 0.5(18) . . . . ?
C19 C20 C21 C16 -1.5(16) . . . . ?
C19 C20 C21 N3 175.2(10) . . . . ?
C17 C16 C21 C20 0.6(16) . . . . ?
S7 C16 C21 C20 -178.8(8) . . . . ?
C17 C16 C21 N3 -176.6(9) . . . . ?
S7 C16 C21 N3 4.1(11) . . . . ?
C28 C23 C24 C25 1.6(16) . . . . ?
N4 C23 C24 C25 177.0(10) . . . . ?
C23 C24 C25 C26 -0.3(18) . . . . ?
C24 C25 C26 C27 0(2) . . . . ?
C25 C26 C27 C28 -1.0(18) . . . . ?
N4 C23 C28 C27 -178.6(10) . . . . ?
C24 C23 C28 C27 -2.8(16) . . . . ?
N4 C23 C28 S8 3.3(11) . . . . ?
C24 C23 C28 S8 179.2(8) . . . . ?
C26 C27 C28 C23 2.4(17) . . . . ?
C26 C27 C28 S8 -179.9(9) . . . . ?
C37 C32 C33 C34 -0.5(17) . . . . ?
S10 C32 C33 C34 -179.3(9) . . . . ?
C32 C33 C34 C35 0.0(18) . . . . ?
C33 C34 C35 C36 0.2(17) . . . . ?
C34 C35 C36 C37 0.1(16) . . . . ?
C35 C36 C37 N5 178.5(9) . . . . ?
C35 C36 C37 C32 -0.4(15) . . . . ?
C33 C32 C37 C36 0.7(16) . . . . ?
S10 C32 C37 C36 179.7(8) . . . . ?
C33 C32 C37 N5 -178.4(10) . . . . ?
S10 C32 C37 N5 0.6(11) . . . . ?
C44 C39 C40 C41 -4.8(16) . . . . ?
N6 C39 C40 C41 -179.6(10) . . . . ?
C39 C40 C41 C42 0.8(18) . . . . ?
C40 C41 C42 C43 1(2) . . . . ?
C41 C42 C43 C44 0(2) . . . . ?
C40 C39 C44 C43 6.6(16) . . . . ?
N6 C39 C44 C43 -177.9(10) . . . . ?
C40 C39 C44 S12 -170.3(8) . . . . ?
N6 C39 C44 S12 5.2(11) . . . . ?
C42 C43 C44 C39 -4.5(19) . . . . ?
C42 C43 C44 S12 171.7(11) . . . . ?
C51 C46 C47 C48 -2.8(16) . . . . ?
S14 C46 C47 C48 -179.7(9) . . . . ?
C46 C47 C48 C49 0.5(18) . . . . ?
C47 C48 C49 C50 -0.4(19) . . . . ?
C48 C49 C50 C51 2.5(17) . . . . ?
C47 C46 C51 C50 5.0(16) . . . . ?
S14 C46 C51 C50 -177.7(8) . . . . ?
C47 C46 C51 N7 -176.1(9) . . . . ?
S14 C46 C51 N7 1.3(11) . . . . ?
C49 C50 C51 C46 -4.7(16) . . . . ?
C49 C50 C51 N7 176.5(9) . . . . ?
C58 C53 C54 C55 -1.7(16) . . . . ?
S15 C53 C54 C55 -179.4(9) . . . . ?
C53 C54 C55 C56 2.6(17) . . . . ?
C54 C55 C56 C57 -3.4(18) . . . . ?
C55 C56 C57 C58 3.0(16) . . . . ?
C56 C57 C58 C53 -2.0(15) . . . . ?
C56 C57 C58 N8 177.6(9) . . . . ?
C54 C53 C58 C57 1.5(16) . . . . ?
S15 C53 C58 C57 179.5(8) . . . . ?
C54 C53 C58 N8 -178.1(9) . . . . ?
S15 C53 C58 N8 -0.1(11) . . . . ?
S2 C1 N1 C7 177.8(8) . . . . ?
S1 C1 N1 C7 -2.7(11) . . . . ?
S2 C1 N1 B2 4.6(16) . . . . ?
S1 C1 N1 B2 -176.0(7) . . . . ?
C6 C7 N1 C1 -173.3(11) . . . . ?
C2 C7 N1 C1 5.2(12) . . . . ?
C6 C7 N1 B2 0.2(16) . . . . ?
C2 C7 N1 B2 178.7(9) . . . . ?
N2 B2 N1 C1 -113.9(11) . . . . ?
N2 B2 N1 C7 73.5(12) . . . . ?
S3 C8 N2 C9 -178.0(7) . . . . ?
S4 C8 N2 C9 2.0(10) . . . . ?
S3 C8 N2 B2 6.4(13) . . . . ?
S4 C8 N2 B2 -173.5(7) . . . . ?
C10 C9 N2 C8 176.7(10) . . . . ?
C14 C9 N2 C8 -5.0(12) . . . . ?
C10 C9 N2 B2 -7.9(15) . . . . ?
C14 C9 N2 B2 170.4(8) . . . . ?
N1 B2 N2 C8 70.8(12) . . . . ?
N1 B2 N2 C9 -104.1(11) . . . . ?
S5 C15 N3 C21 -179.6(7) . . . . ?
S7 C15 N3 C21 2.6(10) . . . . ?
S5 C15 N3 B4 2.0(15) . . . . ?
S7 C15 N3 B4 -175.8(7) . . . . ?
C20 C21 N3 C15 178.8(10) . . . . ?
C16 C21 N3 C15 -4.4(12) . . . . ?
C20 C21 N3 B4 -2.7(16) . . . . ?
C16 C21 N3 B4 174.1(9) . . . . ?
O1 B4 N3 C15 -75.6(14) . . . . ?
N4 B4 N3 C15 53.5(12) . . . . ?
O1 B4 N3 C21 106.1(11) . . . . ?
N4 B4 N3 C21 -124.9(9) . . . . ?
S6 C22 N4 C23 -178.9(8) . . . . ?
S8 C22 N4 C23 1.0(11) . . . . ?
S6 C22 N4 B4 12.6(16) . . . . ?
S8 C22 N4 B4 -167.5(8) . . . . ?
C28 C23 N4 C22 -2.9(13) . . . . ?
C24 C23 N4 C22 -178.4(10) . . . . ?
C28 C23 N4 B4 167.1(9) . . . . ?
C24 C23 N4 B4 -8.4(14) . . . . ?
O1 B4 N4 C22 14.0(15) . . . . ?
N3 B4 N4 C22 -114.6(10) . . . . ?
O1 B4 N4 C23 -153.9(8) . . . . ?
N3 B4 N4 C23 77.5(10) . . . . ?
S9 C31 N5 C37 174.4(7) . . . . ?
S10 C31 N5 C37 -3.1(10) . . . . ?
S9 C31 N5 B1 1.9(15) . . . . ?
S10 C31 N5 B1 -175.6(7) . . . . ?
C36 C37 N5 C31 -177.4(10) . . . . ?
C32 C37 N5 C31 1.6(12) . . . . ?
C36 C37 N5 B1 -4.5(15) . . . . ?
C32 C37 N5 B1 174.5(8) . . . . ?
N6 B1 N5 C31 -106.3(11) . . . . ?
N6 B1 N5 C37 81.8(12) . . . . ?
S11 C38 N6 C39 -174.3(7) . . . . ?
S12 C38 N6 C39 2.1(10) . . . . ?
S11 C38 N6 B1 19.4(13) . . . . ?
S12 C38 N6 B1 -164.2(7) . . . . ?
C44 C39 N6 C38 -4.8(12) . . . . ?
C40 C39 N6 C38 170.2(10) . . . . ?
C44 C39 N6 B1 161.6(9) . . . . ?
C40 C39 N6 B1 -23.4(15) . . . . ?
N5 B1 N6 C38 68.1(13) . . . . ?
N5 B1 N6 C39 -96.7(11) . . . . ?
S13 C45 N7 C51 178.5(8) . . . . ?
S14 C45 N7 C51 1.4(11) . . . . ?
S13 C45 N7 B3 2.0(15) . . . . ?
S14 C45 N7 B3 -175.1(7) . . . . ?
C46 C51 N7 C45 -1.7(12) . . . . ?
C50 C51 N7 C45 177.1(10) . . . . ?
C46 C51 N7 B3 174.9(8) . . . . ?
C50 C51 N7 B3 -6.2(15) . . . . ?
O4 B3 N7 C45 -73.1(13) . . . . ?
N8 B3 N7 C45 56.6(12) . . . . ?
O4 B3 N7 C51 110.7(10) . . . . ?
N8 B3 N7 C51 -119.6(9) . . . . ?
S16 C52 N8 C58 178.9(8) . . . . ?
S15 C52 N8 C58 -1.1(10) . . . . ?
S16 C52 N8 B3 13.6(16) . . . . ?
S15 C52 N8 B3 -166.4(8) . . . . ?
C57 C58 N8 C52 -178.8(10) . . . . ?
C53 C58 N8 C52 0.7(12) . . . . ?
C57 C58 N8 B3 -11.9(14) . . . . ?
C53 C58 N8 B3 167.7(8) . . . . ?
O4 B3 N8 C52 13.7(15) . . . . ?
N7 B3 N8 C52 -116.1(10) . . . . ?
O4 B3 N8 C58 -150.9(8) . . . . ?
N7 B3 N8 C58 79.3(10) . . . . ?
N3 B4 O1 P1 37.3(14) . . . . ?
N4 B4 O1 P1 -88.7(9) . . . . ?
N7 B3 O4 P2 37.2(13) . . . . ?
N8 B3 O4 P2 -89.7(10) . . . . ?
B4 O1 P1 O3 -71.8(9) . . . . ?
B4 O1 P1 O2 -177.3(8) . . . . ?
B4 O1 P1 Ru1 54.0(9) . . . . ?
C30 O3 P1 O1 -46.5(8) . . . . ?
C30 O3 P1 O2 53.3(8) . . . . ?
C30 O3 P1 Ru1 -174.8(7) . . . . ?
C29 O2 P1 O1 162.5(7) . . . . ?
C29 O2 P1 O3 54.1(8) . . . . ?
C29 O2 P1 Ru1 -72.3(8) . . . . ?
B3 O4 P2 O5 -71.0(9) . . . . ?
B3 O4 P2 O6 -176.9(8) . . . . ?
B3 O4 P2 Ru2 54.4(8) . . . . ?
C59 O5 P2 O4 -45.9(8) . . . . ?
C59 O5 P2 O6 54.0(8) . . . . ?
C59 O5 P2 Ru2 -173.2(7) . . . . ?
C60 O6 P2 O4 166.5(7) . . . . ?
C60 O6 P2 O5 58.0(8) . . . . ?
C60 O6 P2 Ru2 -69.3(8) . . . . ?
C3 C2 S1 C1 -179.7(11) . . . . ?
C7 C2 S1 C1 3.1(8) . . . . ?
N1 C1 S1 C2 -0.3(9) . . . . ?
S2 C1 S1 C2 179.3(7) . . . . ?
N1 C1 S2 Ru1 11.5(11) . . . . ?
S1 C1 S2 Ru1 -168.0(5) . . . . ?
N2 C8 S3 Ru1 26.6(9) . . . . ?
S4 C8 S3 Ru1 -153.4(4) . . . . ?
N2 C8 S4 C14 1.1(7) . . . . ?
S3 C8 S4 C14 -178.9(6) . . . . ?
C13 C14 S4 C8 176.1(11) . . . . ?
C9 C14 S4 C8 -3.8(8) . . . . ?
N3 C15 S5 Ru1 44.9(10) . . . . ?
S7 C15 S5 Ru1 -137.4(4) . . . . ?
N4 C22 S6 Ru1 37.1(11) . . . . ?
S8 C22 S6 Ru1 -142.8(4) . . . . ?
N3 C15 S7 C16 -0.2(8) . . . . ?
S5 C15 S7 C16 -178.3(6) . . . . ?
C17 C16 S7 C15 178.5(11) . . . . ?
C21 C16 S7 C15 -2.2(8) . . . . ?
N4 C22 S8 C28 0.7(8) . . . . ?
S6 C22 S8 C28 -179.3(6) . . . . ?
C23 C28 S8 C22 -2.3(8) . . . . ?
C27 C28 S8 C22 179.8(10) . . . . ?
N5 C31 S9 Ru2 4.2(10) . . . . ?
S10 C31 S9 Ru2 -178.5(5) . . . . ?
N5 C31 S10 C32 2.9(8) . . . . ?
S9 C31 S10 C32 -174.8(6) . . . . ?
C33 C32 S10 C31 177.0(11) . . . . ?
C37 C32 S10 C31 -1.9(8) . . . . ?
N6 C38 S11 Ru2 12.7(9) . . . . ?
S12 C38 S11 Ru2 -163.5(5) . . . . ?
N6 C38 S12 C44 0.7(8) . . . . ?
S11 C38 S12 C44 177.3(7) . . . . ?
C39 C44 S12 C38 -3.3(8) . . . . ?
C43 C44 S12 C38 -179.8(12) . . . . ?
N7 C45 S13 Ru2 40.6(11) . . . . ?
S14 C45 S13 Ru2 -142.3(4) . . . . ?
C51 C46 S14 C45 -0.4(8) . . . . ?
C47 C46 S14 C45 176.7(10) . . . . ?
N7 C45 S14 C46 -0.6(8) . . . . ?
S13 C45 S14 C46 -178.1(6) . . . . ?
C58 C53 S15 C52 -0.4(8) . . . . ?
C54 C53 S15 C52 177.5(10) . . . . ?
N8 C52 S15 C53 0.9(8) . . . . ?
S16 C52 S15 C53 -179.1(6) . . . . ?
N8 C52 S16 Ru2 35.9(12) . . . . ?
S15 C52 S16 Ru2 -144.1(4) . . . . ?

_refine_diff_density_max         1.644
_refine_diff_density_min         -1.270
_refine_diff_density_rms         0.129

####################################################################### 
# 
# 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_SGGJ11
_database_code_depnum_ccdc_archive 'CCDC 1890802'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;Institut des Sciences Chimiques  de Renne
France
;
_audit_update_record             
;
2019-01-31 deposited with the CCDC.	2019-04-04 downloaded from the CCDC.
;


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C39 H29 B N3 O3 P Ru S6'
_chemical_formula_sum            'C39 H29 B N3 O3 P Ru S6'
_chemical_formula_weight         922.86
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.6837(17)
_cell_length_b                   17.7045(18)
_cell_length_c                   16.1046(17)
_cell_angle_alpha                90
_cell_angle_beta                 112.312(4)
_cell_angle_gamma                90
_cell_volume                     4137.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9961
_cell_measurement_theta_min      2.5729
_cell_measurement_theta_max      27.5021
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       blade
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.025
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1872
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_T_max  0.981

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.0564
_diffrn_reflns_av_uneti/neti     0.0401
_diffrn_reflns_number            53330
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.301
_diffrn_reflns_theta_max         27.550
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.978
_reflns_number_total             9343
_reflns_number_gt                7899
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

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

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2018)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_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     
'w=1/[σ²(Fo²)+(0.1190P)²+52.0489P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018_3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0152(11)
_refine_ls_number_reflns         9343
_refine_ls_number_parameters     488
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0939
_refine_ls_wR_factor_ref         0.2577
_refine_ls_wR_factor_gt          0.2444
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         7.499
_refine_diff_density_min         -1.401
_refine_diff_density_rms         0.300

#...............................................................................
# .RES SHELXL file: sqz.res
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .FAB SHELXL file: sqz.fab
#...............................................................................



# ............... End of .FAB file ........................................... #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.80973(3) 0.27865(3) 0.93947(3) 0.0171(2) Uani 1 1 d . . . . .
P1 P 0.69476(12) 0.26509(12) 0.98315(12) 0.0266(4) Uani 1 1 d . . . . .
O1 O 0.6343(4) 0.3321(4) 0.9997(4) 0.0402(14) Uani 1 1 d . . . . .
C2 C 0.6707(6) 0.3956(6) 1.0494(6) 0.0395(19) Uani 1 1 d . . . . .
C3 C 0.7485(5) 0.3940(5) 1.1251(6) 0.0365(19) Uani 1 1 d . . . . .
H3 H 0.780019 0.348852 1.144987 0.044 Uiso 1 1 calc R U . . .
C4 C 0.7813(7) 0.4629(7) 1.1739(7) 0.050(3) Uani 1 1 d . . . . .
H4 H 0.835237 0.463016 1.225034 0.060 Uiso 1 1 calc R U . . .
C5 C 0.7322(7) 0.5287(7) 1.1445(8) 0.056(3) Uani 1 1 d . . . . .
H5 H 0.753239 0.573436 1.175879 0.067 Uiso 1 1 calc R U . . .
C6 C 0.6512(8) 0.5287(6) 1.0678(9) 0.058(3) Uani 1 1 d . . . . .
H6 H 0.617606 0.573109 1.049202 0.070 Uiso 1 1 calc R U . . .
C7 C 0.6209(6) 0.4632(6) 1.0196(7) 0.044(2) Uani 1 1 d . . . . .
H7 H 0.567776 0.463429 0.967585 0.053 Uiso 1 1 calc R U . . .
O8 O 0.6092(4) 0.2188(4) 0.9123(4) 0.0365(13) Uani 1 1 d . . . . .
C9 C 0.5138(5) 0.2318(5) 0.8809(5) 0.0327(17) Uani 1 1 d . . . . .
C10 C 0.4760(6) 0.2898(6) 0.8191(5) 0.040(2) Uani 1 1 d . . . . .
H10 H 0.513880 0.320573 0.801178 0.047 Uiso 1 1 calc R U . . .
C11 C 0.3817(7) 0.3011(7) 0.7848(6) 0.051(2) Uani 1 1 d . . . . .
H11 H 0.355485 0.340331 0.744806 0.061 Uiso 1 1 calc R U . . .
C12 C 0.3269(6) 0.2526(7) 0.8114(7) 0.052(3) Uani 1 1 d . . . . .
H12 H 0.263149 0.258140 0.786558 0.062 Uiso 1 1 calc R U . . .
C13 C 0.3650(7) 0.1967(7) 0.8735(7) 0.055(3) Uani 1 1 d . . . . .
H13 H 0.327327 0.166427 0.892377 0.066 Uiso 1 1 calc R U . . .
C14 C 0.4600(6) 0.1852(6) 0.9083(6) 0.041(2) Uani 1 1 d . . . . .
H14 H 0.486205 0.146567 0.949230 0.050 Uiso 1 1 calc R U . . .
O15 O 0.7200(4) 0.2139(4) 1.0719(4) 0.0422(15) Uani 1 1 d . . . . .
C16 C 0.6604(6) 0.1675(6) 1.0937(6) 0.041(2) Uani 1 1 d . . . . .
C17 C 0.6048(7) 0.1957(8) 1.1348(7) 0.056(3) Uani 1 1 d . . . . .
H17 H 0.604914 0.247025 1.147105 0.067 Uiso 1 1 calc R U . . .
C18 C 0.5488(8) 0.1469(10) 1.1574(9) 0.075(4) Uani 1 1 d . . . . .
H18 H 0.511928 0.165330 1.186464 0.090 Uiso 1 1 calc R U . . .
C19 C 0.5466(8) 0.0691(10) 1.1373(9) 0.075(4) Uani 1 1 d . . . . .
H19 H 0.507880 0.036467 1.151743 0.090 Uiso 1 1 calc R U . . .
C20 C 0.6021(9) 0.0430(8) 1.0963(9) 0.072(4) Uani 1 1 d . . . . .
H20 H 0.600699 -0.008148 1.082642 0.086 Uiso 1 1 calc R U . . .
C21 C 0.6616(7) 0.0910(6) 1.0739(7) 0.051(2) Uani 1 1 d . . . . .
H21 H 0.700222 0.072366 1.046860 0.061 Uiso 1 1 calc R U . . .
S1 S 0.73475(11) 0.38601(10) 0.84362(11) 0.0228(4) Uani 1 1 d . . . . .
S2 S 0.84272(12) 0.52531(10) 0.95530(12) 0.0260(4) Uani 1 1 d . . . . .
C31 C 0.8146(4) 0.4305(4) 0.9343(4) 0.0202(13) Uani 1 1 d . . . . .
N32 N 0.8634(4) 0.3839(3) 1.0012(4) 0.0184(11) Uani 1 1 d . . . . .
C33 C 0.9280(4) 0.4226(4) 1.0713(4) 0.0177(12) Uani 1 1 d . . . . .
C34 C 0.9896(5) 0.3911(4) 1.1519(4) 0.0246(14) Uani 1 1 d . . . . .
H34 H 0.989699 0.339366 1.162129 0.030 Uiso 1 1 calc R U . . .
C35 C 1.0498(5) 0.4382(5) 1.2154(5) 0.0298(16) Uani 1 1 d . . . . .
H35 H 1.090492 0.417934 1.269103 0.036 Uiso 1 1 calc R U . . .
C36 C 1.0505(5) 0.5155(5) 1.2006(5) 0.0340(18) Uani 1 1 d . . . . .
H36 H 1.092729 0.545939 1.243900 0.041 Uiso 1 1 calc R U . . .
C37 C 0.9890(5) 0.5480(4) 1.1217(5) 0.0291(15) Uani 1 1 d . . . . .
H37 H 0.988930 0.599785 1.111800 0.035 Uiso 1 1 calc R U . . .
C38 C 0.9280(4) 0.5005(4) 1.0586(5) 0.0225(13) Uani 1 1 d . . . . .
S11 S 0.75019(11) 0.17717(10) 0.84440(11) 0.0227(4) Uani 1 1 d . . . . .
S12 S 0.82436(13) 0.05515(11) 0.76899(13) 0.0309(4) Uani 1 1 d . . . . .
C41 C 0.9354(5) 0.0587(4) 0.7698(6) 0.0310(16) Uani 1 1 d . . . . .
C42 C 0.9771(6) 0.0077(6) 0.7316(6) 0.045(2) Uani 1 1 d . . . . .
H42 H 0.946875 -0.035905 0.703199 0.054 Uiso 1 1 calc R U . . .
C43 C 1.0648(7) 0.0242(6) 0.7375(8) 0.054(3) Uani 1 1 d . . . . .
H43 H 1.093635 -0.008290 0.710989 0.065 Uiso 1 1 calc R U . . .
C44 C 1.1121(6) 0.0886(6) 0.7823(8) 0.052(3) Uani 1 1 d . . . . .
H44 H 1.172218 0.097102 0.786752 0.063 Uiso 1 1 calc R U . . .
C45 C 1.0702(5) 0.1398(5) 0.8201(6) 0.0347(18) Uani 1 1 d . . . . .
H45 H 1.101034 0.183024 0.849055 0.042 Uiso 1 1 calc R U . . .
C46 C 0.9799(5) 0.1245(4) 0.8134(5) 0.0236(14) Uani 1 1 d . . . . .
N47 N 0.9258(4) 0.1697(3) 0.8466(4) 0.0197(11) Uani 1 1 d . . . . .
C48 C 0.8408(4) 0.1401(4) 0.8263(4) 0.0216(13) Uani 1 1 d . . . . .
S21 S 0.90349(12) 0.19872(11) 1.05497(11) 0.0246(4) Uani 1 1 d . . . . .
S22 S 1.10432(15) 0.19276(17) 1.15303(13) 0.0458(6) Uani 1 1 d . . . . .
C51 C 1.0103(5) 0.2115(4) 1.0567(4) 0.0248(14) Uani 1 1 d . . . . .
N52 N 1.0330(4) 0.2403(3) 0.9898(4) 0.0197(11) Uani 1 1 d . . . . .
C53 C 1.1275(5) 0.2536(4) 1.0170(5) 0.0279(15) Uani 1 1 d . . . . .
C54 C 1.1738(5) 0.2885(5) 0.9699(6) 0.0343(18) Uani 1 1 d . . . . .
H54 H 1.142248 0.306382 0.911947 0.041 Uiso 1 1 calc R U . . .
C55 C 1.2694(6) 0.2964(5) 1.0114(8) 0.045(2) Uani 1 1 d . . . . .
H55 H 1.301192 0.320016 0.980259 0.054 Uiso 1 1 calc R U . . .
C56 C 1.3180(6) 0.2704(7) 1.0970(7) 0.055(3) Uani 1 1 d . . . . .
H56 H 1.381812 0.275248 1.121832 0.065 Uiso 1 1 calc R U . . .
C57 C 1.2732(6) 0.2377(7) 1.1454(6) 0.051(3) Uani 1 1 d . . . . .
H57 H 1.305659 0.221615 1.204017 0.061 Uiso 1 1 calc R U . . .
C58 C 1.1775(5) 0.2285(6) 1.1057(5) 0.039(2) Uani 1 1 d . . . . .
B61 B 0.9614(5) 0.2472(4) 0.8923(5) 0.0198(14) Uani 1 1 d . . . . .
H61A H 0.989096 0.274586 0.856721 0.024 Uiso 1 1 calc R U . . .
H61B H 0.909295 0.276477 0.892692 0.024 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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 N32 2.130(5) . ?
Ru1 P1 2.1833(19) . ?
Ru1 S11 2.3148(17) . ?
Ru1 S21 2.3553(17) . ?
Ru1 S1 2.4495(17) . ?
P1 O1 1.603(6) . ?
P1 O15 1.610(6) . ?
P1 O8 1.616(6) . ?
O1 C2 1.373(11) . ?
C2 C3 1.358(12) . ?
C2 C7 1.409(14) . ?
C3 C4 1.437(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(17) . ?
C4 H4 0.9300 . ?
C5 C6 1.396(17) . ?
C5 H5 0.9300 . ?
C6 C7 1.377(15) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
O8 C9 1.404(9) . ?
C9 C14 1.368(12) . ?
C9 C10 1.396(13) . ?
C10 C11 1.382(13) . ?
C10 H10 0.9300 . ?
C11 C12 1.394(16) . ?
C11 H11 0.9300 . ?
C12 C13 1.372(16) . ?
C12 H12 0.9300 . ?
C13 C14 1.393(13) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
O15 C16 1.386(10) . ?
C16 C17 1.373(14) . ?
C16 C21 1.394(15) . ?
C17 C18 1.376(17) . ?
C17 H17 0.9300 . ?
C18 C19 1.41(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.36(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.407(15) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
S1 C31 1.712(7) . ?
S2 C31 1.736(7) . ?
S2 C38 1.749(7) . ?
C31 N32 1.341(8) . ?
N32 C33 1.378(8) . ?
C33 C38 1.394(10) . ?
C33 C34 1.406(9) . ?
C34 C35 1.379(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.390(12) . ?
C35 H35 0.9300 . ?
C36 C37 1.396(11) . ?
C36 H36 0.9300 . ?
C37 C38 1.385(10) . ?
C37 H37 0.9300 . ?
S11 C48 1.688(7) . ?
S12 C48 1.732(7) . ?
S12 C41 1.737(8) . ?
C41 C42 1.388(11) . ?
C41 C46 1.402(10) . ?
C42 C43 1.374(13) . ?
C42 H42 0.9300 . ?
C43 C44 1.401(13) . ?
C43 H43 0.9300 . ?
C44 C45 1.389(12) . ?
C44 H44 0.9300 . ?
C45 C46 1.406(9) . ?
C45 H45 0.9300 . ?
C46 N47 1.410(9) . ?
N47 C48 1.351(8) . ?
N47 B61 1.556(9) . ?
S21 C51 1.680(8) . ?
S22 C51 1.719(7) . ?
S22 C58 1.722(10) . ?
C51 N52 1.355(9) . ?
N52 C53 1.397(8) . ?
N52 B61 1.551(8) . ?
C53 C54 1.380(12) . ?
C53 C58 1.415(11) . ?
C54 C55 1.397(11) . ?
C54 H54 0.9300 . ?
C55 C56 1.376(16) . ?
C55 H55 0.9300 . ?
C56 C57 1.363(17) . ?
C56 H56 0.9300 . ?
C57 C58 1.400(12) . ?
C57 H57 0.9300 . ?
B61 H61A 0.9700 . ?
B61 H61B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N32 Ru1 P1 100.04(16) . . ?
N32 Ru1 S11 167.61(16) . . ?
P1 Ru1 S11 87.29(7) . . ?
N32 Ru1 S21 98.02(15) . . ?
P1 Ru1 S21 91.37(7) . . ?
S11 Ru1 S21 91.73(7) . . ?
N32 Ru1 S1 67.98(15) . . ?
P1 Ru1 S1 91.76(7) . . ?
S11 Ru1 S1 102.06(6) . . ?
S21 Ru1 S1 165.99(6) . . ?
O1 P1 O15 103.4(4) . . ?
O1 P1 O8 96.2(3) . . ?
O15 P1 O8 101.5(3) . . ?
O1 P1 Ru1 125.8(3) . . ?
O15 P1 Ru1 113.1(2) . . ?
O8 P1 Ru1 113.2(2) . . ?
C2 O1 P1 124.2(5) . . ?
C3 C2 O1 122.5(9) . . ?
C3 C2 C7 121.2(9) . . ?
O1 C2 C7 116.3(8) . . ?
C2 C3 C4 119.1(9) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 119.5(9) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 120.4(10) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C7 C6 C5 120.2(11) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C2 119.7(10) . . ?
C6 C7 H7 120.2 . . ?
C2 C7 H7 120.2 . . ?
C9 O8 P1 131.0(5) . . ?
C14 C9 C10 121.7(8) . . ?
C14 C9 O8 119.3(8) . . ?
C10 C9 O8 118.9(7) . . ?
C11 C10 C9 119.5(8) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 118.6(10) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C13 C12 C11 121.3(9) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C14 120.2(9) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 118.6(9) . . ?
C9 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C16 O15 P1 126.6(6) . . ?
C17 C16 O15 121.3(10) . . ?
C17 C16 C21 122.0(10) . . ?
O15 C16 C21 116.6(8) . . ?
C16 C17 C18 119.0(13) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C17 C18 C19 120.9(12) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C20 C19 C18 118.7(11) . . ?
C20 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
C19 C20 C21 121.9(14) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C16 C21 C20 117.4(11) . . ?
C16 C21 H21 121.3 . . ?
C20 C21 H21 121.3 . . ?
C31 S1 Ru1 78.4(2) . . ?
C31 S2 C38 89.3(3) . . ?
N32 C31 S1 114.3(5) . . ?
N32 C31 S2 114.3(5) . . ?
S1 C31 S2 131.3(4) . . ?
C31 N32 C33 111.8(6) . . ?
C31 N32 Ru1 99.1(4) . . ?
C33 N32 Ru1 148.6(5) . . ?
N32 C33 C38 114.3(6) . . ?
N32 C33 C34 126.4(6) . . ?
C38 C33 C34 119.3(6) . . ?
C35 C34 C33 118.8(7) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C34 C35 C36 121.1(7) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C37 121.0(7) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C38 C37 C36 117.6(7) . . ?
C38 C37 H37 121.2 . . ?
C36 C37 H37 121.2 . . ?
C37 C38 C33 122.1(6) . . ?
C37 C38 S2 127.6(6) . . ?
C33 C38 S2 110.2(5) . . ?
C48 S11 Ru1 105.1(2) . . ?
C48 S12 C41 91.0(3) . . ?
C42 C41 C46 122.3(7) . . ?
C42 C41 S12 127.8(6) . . ?
C46 C41 S12 109.9(5) . . ?
C43 C42 C41 117.3(8) . . ?
C43 C42 H42 121.3 . . ?
C41 C42 H42 121.3 . . ?
C42 C43 C44 122.0(8) . . ?
C42 C43 H43 119.0 . . ?
C44 C43 H43 119.0 . . ?
C45 C44 C43 120.7(8) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C44 C45 C46 118.1(7) . . ?
C44 C45 H45 120.9 . . ?
C46 C45 H45 120.9 . . ?
C41 C46 C45 119.6(7) . . ?
C41 C46 N47 113.9(6) . . ?
C45 C46 N47 126.5(6) . . ?
C48 N47 C46 111.6(6) . . ?
C48 N47 B61 126.8(6) . . ?
C46 N47 B61 121.3(5) . . ?
N47 C48 S11 128.7(5) . . ?
N47 C48 S12 113.5(5) . . ?
S11 C48 S12 117.7(4) . . ?
C51 S21 Ru1 104.6(3) . . ?
C51 S22 C58 91.0(4) . . ?
N52 C51 S21 126.8(5) . . ?
N52 C51 S22 113.3(5) . . ?
S21 C51 S22 119.8(4) . . ?
C51 N52 C53 112.5(6) . . ?
C51 N52 B61 121.8(6) . . ?
C53 N52 B61 125.3(6) . . ?
C54 C53 N52 128.4(7) . . ?
C54 C53 C58 119.3(7) . . ?
N52 C53 C58 112.3(7) . . ?
C53 C54 C55 118.3(9) . . ?
C53 C54 H54 120.8 . . ?
C55 C54 H54 120.8 . . ?
C56 C55 C54 122.1(10) . . ?
C56 C55 H55 118.9 . . ?
C54 C55 H55 118.9 . . ?
C57 C56 C55 120.4(8) . . ?
C57 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C56 C57 C58 118.9(9) . . ?
C56 C57 H57 120.5 . . ?
C58 C57 H57 120.5 . . ?
C57 C58 C53 120.9(9) . . ?
C57 C58 S22 128.2(7) . . ?
C53 C58 S22 110.8(6) . . ?
N52 B61 N47 113.7(6) . . ?
N52 B61 H61A 108.8 . . ?
N47 B61 H61A 108.8 . . ?
N52 B61 H61B 108.8 . . ?
N47 B61 H61B 108.8 . . ?
H61A B61 H61B 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O15 P1 O1 C2 83.4(7) . . . . ?
O8 P1 O1 C2 -173.2(7) . . . . ?
Ru1 P1 O1 C2 -48.7(8) . . . . ?
P1 O1 C2 C3 -37.2(11) . . . . ?
P1 O1 C2 C7 145.2(7) . . . . ?
O1 C2 C3 C4 -179.1(8) . . . . ?
C7 C2 C3 C4 -1.6(13) . . . . ?
C2 C3 C4 C5 1.6(13) . . . . ?
C3 C4 C5 C6 0.0(15) . . . . ?
C4 C5 C6 C7 -1.7(16) . . . . ?
C5 C6 C7 C2 1.7(15) . . . . ?
C3 C2 C7 C6 0.0(14) . . . . ?
O1 C2 C7 C6 177.6(8) . . . . ?
O1 P1 O8 C9 -3.4(8) . . . . ?
O15 P1 O8 C9 101.7(8) . . . . ?
Ru1 P1 O8 C9 -136.7(7) . . . . ?
P1 O8 C9 C14 -108.3(9) . . . . ?
P1 O8 C9 C10 74.9(10) . . . . ?
C14 C9 C10 C11 0.5(14) . . . . ?
O8 C9 C10 C11 177.2(8) . . . . ?
C9 C10 C11 C12 -1.7(15) . . . . ?
C10 C11 C12 C13 3.0(17) . . . . ?
C11 C12 C13 C14 -3.0(18) . . . . ?
C10 C9 C14 C13 -0.4(14) . . . . ?
O8 C9 C14 C13 -177.2(9) . . . . ?
C12 C13 C14 C9 1.7(16) . . . . ?
O1 P1 O15 C16 72.1(8) . . . . ?
O8 P1 O15 C16 -27.2(9) . . . . ?
Ru1 P1 O15 C16 -148.9(7) . . . . ?
P1 O15 C16 C17 -83.7(11) . . . . ?
P1 O15 C16 C21 97.8(10) . . . . ?
O15 C16 C17 C18 -178.1(9) . . . . ?
C21 C16 C17 C18 0.3(15) . . . . ?
C16 C17 C18 C19 -1.4(17) . . . . ?
C17 C18 C19 C20 1.1(19) . . . . ?
C18 C19 C20 C21 0.2(19) . . . . ?
C17 C16 C21 C20 1.0(15) . . . . ?
O15 C16 C21 C20 179.5(9) . . . . ?
C19 C20 C21 C16 -1.3(17) . . . . ?
Ru1 S1 C31 N32 -3.5(4) . . . . ?
Ru1 S1 C31 S2 177.3(5) . . . . ?
C38 S2 C31 N32 2.1(5) . . . . ?
C38 S2 C31 S1 -178.7(5) . . . . ?
S1 C31 N32 C33 178.5(4) . . . . ?
S2 C31 N32 C33 -2.1(7) . . . . ?
S1 C31 N32 Ru1 4.0(5) . . . . ?
S2 C31 N32 Ru1 -176.7(3) . . . . ?
C31 N32 C33 C38 0.9(8) . . . . ?
Ru1 N32 C33 C38 170.5(6) . . . . ?
C31 N32 C33 C34 179.3(6) . . . . ?
Ru1 N32 C33 C34 -11.1(12) . . . . ?
N32 C33 C34 C35 -179.7(6) . . . . ?
C38 C33 C34 C35 -1.4(10) . . . . ?
C33 C34 C35 C36 -0.4(11) . . . . ?
C34 C35 C36 C37 1.4(12) . . . . ?
C35 C36 C37 C38 -0.7(12) . . . . ?
C36 C37 C38 C33 -1.2(11) . . . . ?
C36 C37 C38 S2 178.9(6) . . . . ?
N32 C33 C38 C37 -179.3(6) . . . . ?
C34 C33 C38 C37 2.2(10) . . . . ?
N32 C33 C38 S2 0.7(7) . . . . ?
C34 C33 C38 S2 -177.8(5) . . . . ?
C31 S2 C38 C37 178.4(7) . . . . ?
C31 S2 C38 C33 -1.5(5) . . . . ?
C48 S12 C41 C42 -178.0(9) . . . . ?
C48 S12 C41 C46 -0.1(6) . . . . ?
C46 C41 C42 C43 -0.4(15) . . . . ?
S12 C41 C42 C43 177.2(9) . . . . ?
C41 C42 C43 C44 1.8(18) . . . . ?
C42 C43 C44 C45 -2.2(19) . . . . ?
C43 C44 C45 C46 1.1(17) . . . . ?
C42 C41 C46 C45 -0.6(13) . . . . ?
S12 C41 C46 C45 -178.6(6) . . . . ?
C42 C41 C46 N47 179.1(8) . . . . ?
S12 C41 C46 N47 1.1(9) . . . . ?
C44 C45 C46 C41 0.3(13) . . . . ?
C44 C45 C46 N47 -179.4(9) . . . . ?
C41 C46 N47 C48 -1.8(9) . . . . ?
C45 C46 N47 C48 177.9(8) . . . . ?
C41 C46 N47 B61 -176.5(7) . . . . ?
C45 C46 N47 B61 3.2(11) . . . . ?
C46 N47 C48 S11 -174.7(5) . . . . ?
B61 N47 C48 S11 -0.4(10) . . . . ?
C46 N47 C48 S12 1.7(7) . . . . ?
B61 N47 C48 S12 176.0(5) . . . . ?
Ru1 S11 C48 N47 -11.9(7) . . . . ?
Ru1 S11 C48 S12 171.9(3) . . . . ?
C41 S12 C48 N47 -0.9(6) . . . . ?
C41 S12 C48 S11 175.9(5) . . . . ?
Ru1 S21 C51 N52 -19.6(7) . . . . ?
Ru1 S21 C51 S22 156.2(4) . . . . ?
C58 S22 C51 N52 2.8(6) . . . . ?
C58 S22 C51 S21 -173.5(5) . . . . ?
S21 C51 N52 C53 171.3(6) . . . . ?
S22 C51 N52 C53 -4.6(8) . . . . ?
S21 C51 N52 B61 -15.8(10) . . . . ?
S22 C51 N52 B61 168.3(5) . . . . ?
C51 N52 C53 C54 -173.7(7) . . . . ?
B61 N52 C53 C54 13.7(12) . . . . ?
C51 N52 C53 C58 4.5(9) . . . . ?
B61 N52 C53 C58 -168.1(7) . . . . ?
N52 C53 C54 C55 179.3(7) . . . . ?
C58 C53 C54 C55 1.2(11) . . . . ?
C53 C54 C55 C56 0.2(12) . . . . ?
C54 C55 C56 C57 -2.0(14) . . . . ?
C55 C56 C57 C58 2.2(15) . . . . ?
C56 C57 C58 C53 -0.8(15) . . . . ?
C56 C57 C58 S22 -177.1(8) . . . . ?
C54 C53 C58 C57 -0.9(13) . . . . ?
N52 C53 C58 C57 -179.3(8) . . . . ?
C54 C53 C58 S22 176.0(6) . . . . ?
N52 C53 C58 S22 -2.4(9) . . . . ?
C51 S22 C58 C57 176.5(10) . . . . ?
C51 S22 C58 C53 -0.2(7) . . . . ?
C51 N52 B61 N47 -65.5(8) . . . . ?
C53 N52 B61 N47 106.5(7) . . . . ?
C48 N47 B61 N52 109.3(7) . . . . ?
C46 N47 B61 N52 -76.9(8) . . . . ?

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR SGGJ11                                                 #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
# start Validation Reply Form
_vrf_PLAT973_SGGJ11              
;
PROBLEM: Check Calcd Positive Resid. Density on Ru1 2.18 eA-3
RESPONSE: The poor quality of the measured crystal and the collected X-ray
 diffraction data affect the value of R1, providing large residual electronic
 densities leading to remaining B-type alerts.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1588902'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;Institut des Sciences Chimiques  de Renne
France
;
_audit_update_record             
;
2019-02-01 deposited with the CCDC.	2019-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H23 B Cl2 N4 O2 P Ru S8'
_chemical_formula_weight         941.75

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.3316(8)
_cell_length_b                   19.1974(15)
_cell_length_c                   20.2644(17)
_cell_angle_alpha                70.467(3)
_cell_angle_beta                 83.562(3)
_cell_angle_gamma                81.359(3)
_cell_volume                     3736.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9625
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      27.55

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_F_000             1892
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.089
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            87423
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.022
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             17136
_reflns_number_gt                14413
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2017)'
_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     
'w=1/[σ²(Fo²)+(0.0373P)²+19.5139P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00162(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         17136
_refine_ls_number_parameters     906
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1174
_refine_ls_wR_factor_gt          0.1092
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
H78 H 0.243(5) 0.612(3) -0.003(3) 0.029(14) Uiso 1 1 d . . . . .
H28 H 0.719(6) 0.104(4) 0.505(3) 0.05(2) Uiso 1 1 d . . . . .
Ru1 Ru 0.47851(3) 0.22471(2) 0.55251(2) 0.01304(8) Uani 1 1 d . . . . .
S1 S 0.25955(9) 0.26264(5) 0.52803(5) 0.01748(19) Uani 1 1 d . . . . .
S2 S 0.00731(10) 0.23143(6) 0.60738(5) 0.0207(2) Uani 1 1 d . . . . .
C1 C 0.1773(4) 0.2266(2) 0.6062(2) 0.0160(7) Uani 1 1 d . . . . .
C2 C -0.0019(4) 0.1912(2) 0.6979(2) 0.0201(8) Uani 1 1 d . . . . .
C3 C -0.1147(5) 0.1761(3) 0.7432(2) 0.0295(10) Uani 1 1 d . . . . .
H3 H -0.1991 0.1860 0.7254 0.035 Uiso 1 1 calc R U . . .
C4 C -0.0995(5) 0.1466(3) 0.8141(2) 0.0334(11) Uani 1 1 d . . . . .
H4 H -0.1744 0.1354 0.8457 0.040 Uiso 1 1 calc R U . . .
C5 C 0.0238(5) 0.1330(2) 0.8402(2) 0.0268(9) Uani 1 1 d . . . . .
H5 H 0.0313 0.1140 0.8895 0.032 Uiso 1 1 calc R U . . .
C6 C 0.1370(4) 0.1467(2) 0.7956(2) 0.0211(8) Uani 1 1 d . . . . .
H6 H 0.2211 0.1363 0.8139 0.025 Uiso 1 1 calc R U . . .
C7 C 0.1229(4) 0.1760(2) 0.7235(2) 0.0183(8) Uani 1 1 d . . . . .
N8 N 0.2245(3) 0.19454(17) 0.67024(16) 0.0142(6) Uani 1 1 d . . . . .
B9 B 0.3702(4) 0.1857(2) 0.6885(2) 0.0158(8) Uani 1 1 d . . . . .
H9A H 0.428(4) 0.226(3) 0.642(2) 0.019 Uiso 1 1 d . U . . .
H9B H 0.373(4) 0.206(3) 0.730(2) 0.019 Uiso 1 1 d . U . . .
S3 S 0.43835(10) 0.09809(5) 0.57836(5) 0.01699(19) Uani 1 1 d . . . . .
S4 S 0.50565(10) -0.03000(5) 0.70689(5) 0.0202(2) Uani 1 1 d . . . . .
C11 C 0.4544(4) 0.0633(2) 0.6658(2) 0.0157(7) Uani 1 1 d . . . . .
C12 C 0.5086(4) -0.0143(2) 0.7866(2) 0.0194(8) Uani 1 1 d . . . . .
C13 C 0.5442(4) -0.0657(2) 0.8505(2) 0.0254(9) Uani 1 1 d . . . . .
H13 H 0.5655 -0.1171 0.8558 0.030 Uiso 1 1 calc R U . . .
C14 C 0.5476(5) -0.0398(3) 0.9063(2) 0.0281(9) Uani 1 1 d . . . . .
H14 H 0.5713 -0.0737 0.9506 0.034 Uiso 1 1 calc R U . . .
C15 C 0.5165(5) 0.0358(3) 0.8979(2) 0.0285(10) Uani 1 1 d . . . . .
H15 H 0.5215 0.0525 0.9365 0.034 Uiso 1 1 calc R U . . .
C16 C 0.4785(4) 0.0871(2) 0.8345(2) 0.0215(8) Uani 1 1 d . . . . .
H16 H 0.4574 0.1384 0.8294 0.026 Uiso 1 1 calc R U . . .
C17 C 0.4720(4) 0.0611(2) 0.77816(19) 0.0164(7) Uani 1 1 d . . . . .
N18 N 0.4355(3) 0.10328(17) 0.71018(16) 0.0154(6) Uani 1 1 d . . . . .
S5 S 0.69608(10) 0.18885(6) 0.59478(6) 0.0219(2) Uani 1 1 d . . . . .
S6 S 0.85333(12) 0.03794(6) 0.65045(6) 0.0286(2) Uani 1 1 d . . . . .
C21 C 0.7626(4) 0.1056(2) 0.5859(2) 0.0210(8) Uani 1 1 d . . . . .
C22 C 0.8747(4) -0.0224(2) 0.6009(2) 0.0262(9) Uani 1 1 d . . . . .
C23 C 0.9420(5) -0.0941(3) 0.6155(3) 0.0381(12) Uani 1 1 d . . . . .
H23 H 0.9841 -0.1176 0.6581 0.046 Uiso 1 1 calc R U . . .
C24 C 0.9453(5) -0.1298(3) 0.5659(3) 0.0417(13) Uani 1 1 d . . . . .
H24 H 0.9939 -0.1776 0.5737 0.050 Uiso 1 1 calc R U . . .
C25 C 0.8786(5) -0.0967(3) 0.5049(3) 0.0369(11) Uani 1 1 d . . . . .
H25 H 0.8802 -0.1231 0.4726 0.044 Uiso 1 1 calc R U . . .
C26 C 0.8102(5) -0.0263(3) 0.4906(2) 0.0288(10) Uani 1 1 d . . . . .
H26 H 0.7639 -0.0041 0.4492 0.035 Uiso 1 1 calc R U . . .
C27 C 0.8112(4) 0.0112(2) 0.5388(2) 0.0234(8) Uani 1 1 d . . . . .
N28 N 0.7525(4) 0.0821(2) 0.5327(2) 0.0220(7) Uani 1 1 d . . . . .
S7 S 0.51982(10) 0.34796(5) 0.53039(5) 0.01752(19) Uani 1 1 d . . . . .
S8 S 0.64253(11) 0.45678(6) 0.40451(5) 0.0224(2) Uani 1 1 d . . . . .
C31 C 0.5861(4) 0.3716(2) 0.4477(2) 0.0176(7) Uani 1 1 d . . . . .
C32 C 0.6875(4) 0.4317(2) 0.3286(2) 0.0176(8) Uani 1 1 d . . . . .
C33 C 0.7450(4) 0.4729(2) 0.2650(2) 0.0227(8) Uani 1 1 d . . . . .
H33 H 0.7686 0.5208 0.2585 0.027 Uiso 1 1 calc R U . . .
C34 C 0.7667(4) 0.4422(2) 0.2115(2) 0.0225(8) Uani 1 1 d . . . . .
H34 H 0.8052 0.4697 0.1674 0.027 Uiso 1 1 calc R U . . .
C35 C 0.7333(4) 0.3715(2) 0.2209(2) 0.0220(8) Uani 1 1 d . . . . .
H35 H 0.7489 0.3517 0.1832 0.026 Uiso 1 1 calc R U . . .
C36 C 0.6777(4) 0.3299(2) 0.2848(2) 0.0200(8) Uani 1 1 d . . . . .
H36 H 0.6560 0.2815 0.2915 0.024 Uiso 1 1 calc R U . . .
C37 C 0.6547(4) 0.3606(2) 0.33869(19) 0.0171(7) Uani 1 1 d . . . . .
N38 N 0.5997(3) 0.32767(17) 0.40684(16) 0.0158(6) Uani 1 1 d . . . . .
P1 P 0.54398(10) 0.23738(5) 0.44217(5) 0.01478(19) Uani 1 1 d . . . . .
O40 O 0.4326(3) 0.25842(16) 0.38607(14) 0.0218(6) Uani 1 1 d . . . . .
C40 C 0.3828(6) 0.1977(3) 0.3742(3) 0.0429(13) Uani 1 1 d . . . . .
H40A H 0.4537 0.1699 0.3535 0.064 Uiso 1 1 calc R U . . .
H40B H 0.3120 0.2174 0.3421 0.064 Uiso 1 1 calc R U . . .
H40C H 0.3489 0.1645 0.4189 0.064 Uiso 1 1 calc R U . . .
O41 O 0.6507(3) 0.18400(15) 0.42183(14) 0.0212(6) Uani 1 1 d . . . . .
Ru2 Ru 0.38775(3) 0.72504(2) 0.05816(2) 0.01318(8) Uani 1 1 d . . . . .
S11 S 0.59914(10) 0.75957(6) 0.03741(5) 0.01888(19) Uani 1 1 d . . . . .
S12 S 0.83223(9) 0.71792(6) 0.11952(5) 0.01790(19) Uani 1 1 d . . . . .
C51 C 0.6637(4) 0.7216(2) 0.11664(19) 0.0152(7) Uani 1 1 d . . . . .
C52 C 0.8199(4) 0.6757(2) 0.2101(2) 0.0158(7) Uani 1 1 d . . . . .
C53 C 0.9212(4) 0.6546(2) 0.2559(2) 0.0200(8) Uani 1 1 d . . . . .
H53 H 1.0096 0.6608 0.2388 0.024 Uiso 1 1 calc R U . . .
C54 C 0.8884(4) 0.6244(2) 0.3272(2) 0.0205(8) Uani 1 1 d . . . . .
H54 H 0.9551 0.6089 0.3596 0.025 Uiso 1 1 calc R U . . .
C55 C 0.7575(4) 0.6169(2) 0.3515(2) 0.0185(8) Uani 1 1 d . . . . .
H55 H 0.7364 0.5975 0.4005 0.022 Uiso 1 1 calc R U . . .
C56 C 0.6577(4) 0.6369(2) 0.30595(19) 0.0159(7) Uani 1 1 d . . . . .
H56 H 0.5695 0.6304 0.3232 0.019 Uiso 1 1 calc R U . . .
C57 C 0.6900(4) 0.6668(2) 0.23407(19) 0.0145(7) Uani 1 1 d . . . . .
N58 N 0.6023(3) 0.69153(17) 0.17996(16) 0.0135(6) Uani 1 1 d . . . . .
B59 B 0.4505(4) 0.6903(2) 0.1965(2) 0.0148(8) Uani 1 1 d . . . . .
H59A H 0.395(4) 0.730(2) 0.150(2) 0.018 Uiso 1 1 d . U . . .
H59B H 0.415(4) 0.718(2) 0.238(2) 0.018 Uiso 1 1 d . U . . .
S13 S 0.48129(10) 0.59675(5) 0.09135(5) 0.01722(19) Uani 1 1 d . . . . .
S14 S 0.40762(10) 0.47543(5) 0.22086(5) 0.0219(2) Uani 1 1 d . . . . .
C61 C 0.4358(4) 0.5670(2) 0.1782(2) 0.0169(7) Uani 1 1 d . . . . .
C62 C 0.3547(4) 0.4957(2) 0.2979(2) 0.0226(8) Uani 1 1 d . . . . .
C63 C 0.3089(5) 0.4481(3) 0.3617(2) 0.0316(10) Uani 1 1 d . . . . .
H63 H 0.3075 0.3969 0.3683 0.038 Uiso 1 1 calc R U . . .
C64 C 0.2653(5) 0.4775(3) 0.4154(2) 0.0350(11) Uani 1 1 d . . . . .
H64 H 0.2341 0.4458 0.4596 0.042 Uiso 1 1 calc R U . . .
C65 C 0.2669(5) 0.5524(3) 0.4053(2) 0.0310(10) Uani 1 1 d . . . . .
H65 H 0.2350 0.5716 0.4424 0.037 Uiso 1 1 calc R U . . .
C66 C 0.3145(4) 0.6003(2) 0.3414(2) 0.0231(8) Uani 1 1 d . . . . .
H66 H 0.3156 0.6515 0.3349 0.028 Uiso 1 1 calc R U . . .
C67 C 0.3600(4) 0.5710(2) 0.28780(19) 0.0178(8) Uani 1 1 d . . . . .
N68 N 0.4127(3) 0.60926(18) 0.22035(16) 0.0152(6) Uani 1 1 d . . . . .
S15 S 0.17062(9) 0.68868(5) 0.09889(5) 0.01806(19) Uani 1 1 d . . . . .
S16 S 0.06669(10) 0.53946(6) 0.14833(6) 0.0242(2) Uani 1 1 d . . . . .
C71 C 0.1535(4) 0.6069(2) 0.0868(2) 0.0181(8) Uani 1 1 d . . . . .
C72 C 0.0999(4) 0.4813(2) 0.0964(2) 0.0236(9) Uani 1 1 d . . . . .
C73 C 0.0620(5) 0.4117(3) 0.1079(3) 0.0345(11) Uani 1 1 d . . . . .
H73 H 0.0115 0.3879 0.1493 0.041 Uiso 1 1 calc R U . . .
C74 C 0.1001(5) 0.3777(3) 0.0568(3) 0.0397(12) Uani 1 1 d . . . . .
H74 H 0.0728 0.3308 0.0628 0.048 Uiso 1 1 calc R U . . .
C75 C 0.1777(5) 0.4114(3) -0.0031(3) 0.0380(12) Uani 1 1 d . . . . .
H75 H 0.2038 0.3866 -0.0368 0.046 Uiso 1 1 calc R U . . .
C76 C 0.2169(5) 0.4799(3) -0.0139(2) 0.0287(10) Uani 1 1 d . . . . .
H76 H 0.2708 0.5026 -0.0543 0.034 Uiso 1 1 calc R U . . .
C77 C 0.1755(4) 0.5153(2) 0.0359(2) 0.0224(8) Uani 1 1 d . . . . .
N78 N 0.2011(3) 0.5853(2) 0.03279(18) 0.0194(7) Uani 1 1 d . . . . .
S17 S 0.29357(10) 0.84968(5) 0.03118(5) 0.01742(19) Uani 1 1 d . . . . .
S18 S 0.18468(11) 0.95988(5) -0.09928(5) 0.0212(2) Uani 1 1 d . . . . .
C81 C 0.2615(4) 0.8730(2) -0.0531(2) 0.0169(7) Uani 1 1 d . . . . .
C82 C 0.1939(4) 0.9339(2) -0.1747(2) 0.0187(8) Uani 1 1 d . . . . .
C83 C 0.1496(4) 0.9760(2) -0.2401(2) 0.0219(8) Uani 1 1 d . . . . .
H83 H 0.1068 1.0252 -0.2483 0.026 Uiso 1 1 calc R U . . .
C84 C 0.1696(4) 0.9440(2) -0.2929(2) 0.0222(8) Uani 1 1 d . . . . .
H84 H 0.1402 0.9718 -0.3381 0.027 Uiso 1 1 calc R U . . .
C85 C 0.2324(4) 0.8713(2) -0.2810(2) 0.0215(8) Uani 1 1 d . . . . .
H85 H 0.2462 0.8507 -0.3182 0.026 Uiso 1 1 calc R U . . .
C86 C 0.2744(4) 0.8292(2) -0.2151(2) 0.0192(8) Uani 1 1 d . . . . .
H86 H 0.3154 0.7795 -0.2065 0.023 Uiso 1 1 calc R U . . .
C87 C 0.2554(4) 0.8611(2) -0.16195(19) 0.0159(7) Uani 1 1 d . . . . .
N88 N 0.2918(3) 0.82799(17) -0.09222(16) 0.0154(6) Uani 1 1 d . . . . .
P11 P 0.37296(10) 0.73551(5) -0.05279(5) 0.01539(19) Uani 1 1 d . . . . .
O39 O 0.5041(3) 0.75037(17) -0.10443(15) 0.0245(6) Uani 1 1 d . . . . .
C90 C 0.5766(6) 0.6902(4) -0.1241(4) 0.0538(16) Uani 1 1 d . . . . .
H90A H 0.6018 0.6491 -0.0818 0.081 Uiso 1 1 calc R U . . .
H90B H 0.6557 0.7071 -0.1530 0.081 Uiso 1 1 calc R U . . .
H90C H 0.5223 0.6732 -0.1509 0.081 Uiso 1 1 calc R U . . .
O91 O 0.3021(3) 0.68487(16) -0.07500(14) 0.0230(6) Uani 1 1 d . . . . .
C101 C 0.8641(10) 0.8540(7) 0.8902(5) 0.103(3) Uani 1 1 d . . . . .
H10A H 0.8710 0.9079 0.8774 0.124 Uiso 1 1 calc R U . . .
H10B H 0.7749 0.8457 0.9123 0.124 Uiso 1 1 calc R U . . .
Cl11 Cl 0.97268(17) 0.80759(10) 0.94984(10) 0.0629(4) Uani 1 1 d . . . . .
Cl12 Cl 0.8807(3) 0.8307(2) 0.81298(13) 0.1250(11) Uani 1 1 d . . . . .
C201 C 0.0158(10) 0.3714(8) 0.3865(6) 0.122(4) Uani 1 1 d . . . . .
H20A H 0.0934 0.3696 0.4118 0.147 Uiso 1 1 calc R U . . .
H20B H -0.0281 0.4232 0.3725 0.147 Uiso 1 1 calc R U . . .
Cl21 Cl -0.0861(2) 0.31632(13) 0.44020(12) 0.0809(6) Uani 1 1 d . . . . .
Cl22 Cl 0.0710(3) 0.3466(2) 0.30750(15) 0.1410(14) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P1 2.2052(10) . ?
Ru1 S1 2.3258(10) . ?
Ru1 S7 2.3523(10) . ?
Ru1 S3 2.3995(10) . ?
Ru1 S5 2.4152(11) . ?
Ru1 H9A 1.85(4) . ?
S1 C1 1.689(4) . ?
S2 C2 1.734(4) . ?
S2 C1 1.743(4) . ?
C1 N8 1.348(5) . ?
C2 C7 1.398(6) . ?
C2 C3 1.403(6) . ?
C3 C4 1.376(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.395(5) . ?
C6 H6 0.9500 . ?
C7 N8 1.413(5) . ?
N8 B9 1.561(5) . ?
B9 N18 1.560(5) . ?
B9 H9A 1.16(5) . ?
B9 H9B 1.04(5) . ?
S3 C11 1.689(4) . ?
S4 C11 1.732(4) . ?
S4 C12 1.744(4) . ?
C11 N18 1.346(5) . ?
C12 C13 1.389(6) . ?
C12 C17 1.397(5) . ?
C13 C14 1.383(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.393(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.401(5) . ?
C16 H16 0.9500 . ?
C17 N18 1.405(5) . ?
S5 C21 1.701(4) . ?
S6 C21 1.746(4) . ?
S6 C22 1.747(5) . ?
C21 N28 1.320(5) . ?
C22 C27 1.395(6) . ?
C22 C23 1.397(7) . ?
C23 C24 1.388(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.395(6) . ?
C26 H26 0.9500 . ?
C27 N28 1.375(6) . ?
N28 H28 0.68(6) . ?
S7 C31 1.677(4) . ?
S8 C31 1.731(4) . ?
S8 C32 1.755(4) . ?
C31 N38 1.349(5) . ?
C32 C33 1.388(5) . ?
C32 C37 1.400(5) . ?
C33 C34 1.380(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.398(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.389(5) . ?
C36 H36 0.9500 . ?
C37 N38 1.406(5) . ?
N38 P1 1.796(3) . ?
P1 O41 1.509(3) . ?
P1 O40 1.621(3) . ?
O40 C40 1.441(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
Ru2 P11 2.2101(10) . ?
Ru2 S11 2.3301(10) . ?
Ru2 S17 2.3485(10) . ?
Ru2 S13 2.4031(10) . ?
Ru2 S15 2.4230(10) . ?
Ru2 H59A 1.90(4) . ?
S11 C51 1.693(4) . ?
S12 C51 1.739(4) . ?
S12 C52 1.739(4) . ?
C51 N58 1.347(5) . ?
C52 C57 1.391(5) . ?
C52 C53 1.400(5) . ?
C53 C54 1.388(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.398(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.385(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.397(5) . ?
C56 H56 0.9500 . ?
C57 N58 1.412(5) . ?
N58 B59 1.569(5) . ?
B59 N68 1.564(5) . ?
B59 H59A 1.14(4) . ?
B59 H59B 1.12(4) . ?
S13 C61 1.694(4) . ?
S14 C61 1.732(4) . ?
S14 C62 1.744(4) . ?
C61 N68 1.343(5) . ?
C62 C63 1.389(6) . ?
C62 C67 1.400(6) . ?
C63 C64 1.390(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.386(7) . ?
C64 H64 0.9500 . ?
C65 C66 1.400(6) . ?
C65 H65 0.9500 . ?
C66 C67 1.390(6) . ?
C66 H66 0.9500 . ?
C67 N68 1.409(5) . ?
S15 C71 1.704(4) . ?
S16 C71 1.748(4) . ?
S16 C72 1.750(4) . ?
C71 N78 1.318(5) . ?
C72 C73 1.386(6) . ?
C72 C77 1.395(6) . ?
C73 C74 1.390(7) . ?
C73 H73 0.9500 . ?
C74 C75 1.395(8) . ?
C74 H74 0.9500 . ?
C75 C76 1.376(7) . ?
C75 H75 0.9500 . ?
C76 C77 1.390(6) . ?
C76 H76 0.9500 . ?
C77 N78 1.388(5) . ?
N78 H78 0.86(5) . ?
S17 C81 1.672(4) . ?
S18 C81 1.736(4) . ?
S18 C82 1.749(4) . ?
C81 N88 1.340(5) . ?
C82 C83 1.388(5) . ?
C82 C87 1.397(5) . ?
C83 C84 1.385(6) . ?
C83 H83 0.9500 . ?
C84 C85 1.401(6) . ?
C84 H84 0.9500 . ?
C85 C86 1.389(5) . ?
C85 H85 0.9500 . ?
C86 C87 1.389(5) . ?
C86 H86 0.9500 . ?
C87 N88 1.410(5) . ?
N88 P11 1.802(3) . ?
P11 O91 1.505(3) . ?
P11 O39 1.616(3) . ?
O39 C90 1.426(6) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C101 Cl11 1.672(9) . ?
C101 Cl12 1.751(10) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C201 Cl21 1.649(11) . ?
C201 Cl22 1.826(13) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?

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
P1 Ru1 S1 93.44(4) . . ?
P1 Ru1 S7 88.06(3) . . ?
S1 Ru1 S7 91.98(4) . . ?
P1 Ru1 S3 93.27(3) . . ?
S1 Ru1 S3 88.86(4) . . ?
S7 Ru1 S3 178.38(3) . . ?
P1 Ru1 S5 95.00(4) . . ?
S1 Ru1 S5 171.21(4) . . ?
S7 Ru1 S5 85.86(4) . . ?
S3 Ru1 S5 93.10(4) . . ?
P1 Ru1 H9A 173.1(14) . . ?
S1 Ru1 H9A 86.8(14) . . ?
S7 Ru1 H9A 85.1(14) . . ?
S3 Ru1 H9A 93.6(14) . . ?
S5 Ru1 H9A 84.6(14) . . ?
C1 S1 Ru1 103.55(14) . . ?
C2 S2 C1 90.58(19) . . ?
N8 C1 S1 129.0(3) . . ?
N8 C1 S2 113.4(3) . . ?
S1 C1 S2 117.6(2) . . ?
C7 C2 C3 121.4(4) . . ?
C7 C2 S2 110.7(3) . . ?
C3 C2 S2 127.9(4) . . ?
C4 C3 C2 118.1(4) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 H3 121.0 . . ?
C3 C4 C5 120.9(4) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 121.5(4) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C7 C6 C5 118.0(4) . . ?
C7 C6 H6 121.0 . . ?
C5 C6 H6 121.0 . . ?
C6 C7 C2 120.0(4) . . ?
C6 C7 N8 126.6(4) . . ?
C2 C7 N8 113.4(3) . . ?
C1 N8 C7 111.8(3) . . ?
C1 N8 B9 126.7(3) . . ?
C7 N8 B9 121.1(3) . . ?
N18 B9 N8 113.0(3) . . ?
N18 B9 H9A 114(2) . . ?
N8 B9 H9A 109(2) . . ?
N18 B9 H9B 108(3) . . ?
N8 B9 H9B 109(3) . . ?
H9A B9 H9B 104(3) . . ?
C11 S3 Ru1 101.86(13) . . ?
C11 S4 C12 90.99(19) . . ?
N18 C11 S3 125.5(3) . . ?
N18 C11 S4 112.8(3) . . ?
S3 C11 S4 121.6(2) . . ?
C13 C12 C17 122.2(4) . . ?
C13 C12 S4 127.8(3) . . ?
C17 C12 S4 110.0(3) . . ?
C14 C13 C12 117.9(4) . . ?
C14 C13 H13 121.0 . . ?
C12 C13 H13 121.0 . . ?
C13 C14 C15 120.6(4) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 121.6(4) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 118.2(4) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
C12 C17 C16 119.4(4) . . ?
C12 C17 N18 113.3(3) . . ?
C16 C17 N18 127.3(4) . . ?
C11 N18 C17 112.7(3) . . ?
C11 N18 B9 122.6(3) . . ?
C17 N18 B9 124.6(3) . . ?
C21 S5 Ru1 111.19(14) . . ?
C21 S6 C22 90.9(2) . . ?
N28 C21 S5 126.8(3) . . ?
N28 C21 S6 110.9(3) . . ?
S5 C21 S6 122.3(2) . . ?
C27 C22 C23 120.6(4) . . ?
C27 C22 S6 109.7(3) . . ?
C23 C22 S6 129.7(4) . . ?
C24 C23 C22 117.9(5) . . ?
C24 C23 H23 121.0 . . ?
C22 C23 H23 121.0 . . ?
C23 C24 C25 121.2(5) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C26 C25 C24 121.2(5) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 C27 117.9(5) . . ?
C25 C26 H26 121.0 . . ?
C27 C26 H26 121.0 . . ?
N28 C27 C22 112.5(4) . . ?
N28 C27 C26 126.4(4) . . ?
C22 C27 C26 121.2(4) . . ?
C21 N28 C27 116.0(4) . . ?
C21 N28 H28 121(6) . . ?
C27 N28 H28 123(6) . . ?
C31 S7 Ru1 102.90(14) . . ?
C31 S8 C32 91.03(18) . . ?
N38 C31 S7 124.5(3) . . ?
N38 C31 S8 112.3(3) . . ?
S7 C31 S8 123.2(2) . . ?
C33 C32 C37 121.0(4) . . ?
C33 C32 S8 128.7(3) . . ?
C37 C32 S8 110.3(3) . . ?
C34 C33 C32 118.1(4) . . ?
C34 C33 H33 120.9 . . ?
C32 C33 H33 120.9 . . ?
C33 C34 C35 121.3(4) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C36 C35 C34 120.6(4) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C37 118.4(4) . . ?
C35 C36 H36 120.8 . . ?
C37 C36 H36 120.8 . . ?
C36 C37 C32 120.6(3) . . ?
C36 C37 N38 127.2(4) . . ?
C32 C37 N38 112.3(3) . . ?
C31 N38 C37 114.0(3) . . ?
C31 N38 P1 118.8(3) . . ?
C37 N38 P1 127.2(3) . . ?
O41 P1 O40 107.21(16) . . ?
O41 P1 N38 106.21(16) . . ?
O40 P1 N38 92.96(15) . . ?
O41 P1 Ru1 122.33(12) . . ?
O40 P1 Ru1 117.83(11) . . ?
N38 P1 Ru1 105.47(11) . . ?
C40 O40 P1 117.3(3) . . ?
O40 C40 H40A 109.5 . . ?
O40 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O40 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
P11 Ru2 S11 93.05(4) . . ?
P11 Ru2 S17 87.86(3) . . ?
S11 Ru2 S17 91.74(4) . . ?
P11 Ru2 S13 94.62(3) . . ?
S11 Ru2 S13 89.00(4) . . ?
S17 Ru2 S13 177.37(3) . . ?
P11 Ru2 S15 96.15(4) . . ?
S11 Ru2 S15 170.79(4) . . ?
S17 Ru2 S15 88.06(4) . . ?
S13 Ru2 S15 90.80(3) . . ?
P11 Ru2 H59A 172.6(14) . . ?
S11 Ru2 H59A 85.7(14) . . ?
S17 Ru2 H59A 84.9(14) . . ?
S13 Ru2 H59A 92.7(14) . . ?
S15 Ru2 H59A 85.1(14) . . ?
C51 S11 Ru2 103.87(13) . . ?
C51 S12 C52 90.58(18) . . ?
N58 C51 S11 128.8(3) . . ?
N58 C51 S12 113.4(3) . . ?
S11 C51 S12 117.8(2) . . ?
C57 C52 C53 121.9(4) . . ?
C57 C52 S12 110.5(3) . . ?
C53 C52 S12 127.5(3) . . ?
C54 C53 C52 117.9(4) . . ?
C54 C53 H53 121.0 . . ?
C52 C53 H53 121.0 . . ?
C53 C54 C55 120.2(4) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
C56 C55 C54 121.8(4) . . ?
C56 C55 H55 119.1 . . ?
C54 C55 H55 119.1 . . ?
C55 C56 C57 118.4(4) . . ?
C55 C56 H56 120.8 . . ?
C57 C56 H56 120.8 . . ?
C52 C57 C56 119.7(4) . . ?
C52 C57 N58 113.6(3) . . ?
C56 C57 N58 126.7(3) . . ?
C51 N58 C57 111.9(3) . . ?
C51 N58 B59 126.4(3) . . ?
C57 N58 B59 121.4(3) . . ?
N68 B59 N58 111.5(3) . . ?
N68 B59 H59A 113(2) . . ?
N58 B59 H59A 110(2) . . ?
N68 B59 H59B 111(2) . . ?
N58 B59 H59B 110(2) . . ?
H59A B59 H59B 101(3) . . ?
C61 S13 Ru2 101.42(14) . . ?
C61 S14 C62 90.80(19) . . ?
N68 C61 S13 126.0(3) . . ?
N68 C61 S14 113.0(3) . . ?
S13 C61 S14 121.0(2) . . ?
C63 C62 C67 121.5(4) . . ?
C63 C62 S14 128.2(4) . . ?
C67 C62 S14 110.3(3) . . ?
C62 C63 C64 118.3(4) . . ?
C62 C63 H63 120.8 . . ?
C64 C63 H63 120.8 . . ?
C65 C64 C63 120.6(4) . . ?
C65 C64 H64 119.7 . . ?
C63 C64 H64 119.7 . . ?
C64 C65 C66 121.2(4) . . ?
C64 C65 H65 119.4 . . ?
C66 C65 H65 119.4 . . ?
C67 C66 C65 118.5(4) . . ?
C67 C66 H66 120.8 . . ?
C65 C66 H66 120.8 . . ?
C66 C67 C62 119.9(4) . . ?
C66 C67 N68 127.3(4) . . ?
C62 C67 N68 112.8(3) . . ?
C61 N68 C67 112.8(3) . . ?
C61 N68 B59 122.0(3) . . ?
C67 N68 B59 125.0(3) . . ?
C71 S15 Ru2 111.41(14) . . ?
C71 S16 C72 91.1(2) . . ?
N78 C71 S15 126.8(3) . . ?
N78 C71 S16 111.1(3) . . ?
S15 C71 S16 122.2(2) . . ?
C73 C72 C77 120.7(4) . . ?
C73 C72 S16 129.7(4) . . ?
C77 C72 S16 109.7(3) . . ?
C72 C73 C74 117.9(5) . . ?
C72 C73 H73 121.0 . . ?
C74 C73 H73 121.0 . . ?
C73 C74 C75 121.2(5) . . ?
C73 C74 H74 119.4 . . ?
C75 C74 H74 119.4 . . ?
C76 C75 C74 120.8(5) . . ?
C76 C75 H75 119.6 . . ?
C74 C75 H75 119.6 . . ?
C75 C76 C77 118.3(5) . . ?
C75 C76 H76 120.9 . . ?
C77 C76 H76 120.9 . . ?
N78 C77 C76 126.5(4) . . ?
N78 C77 C72 112.4(4) . . ?
C76 C77 C72 121.1(4) . . ?
C71 N78 C77 115.8(4) . . ?
C71 N78 H78 124(3) . . ?
C77 N78 H78 120(3) . . ?
C81 S17 Ru2 103.28(14) . . ?
C81 S18 C82 90.69(18) . . ?
N88 C81 S17 124.6(3) . . ?
N88 C81 S18 112.7(3) . . ?
S17 C81 S18 122.7(2) . . ?
C83 C82 C87 121.4(4) . . ?
C83 C82 S18 128.0(3) . . ?
C87 C82 S18 110.6(3) . . ?
C84 C83 C82 117.9(4) . . ?
C84 C83 H83 121.0 . . ?
C82 C83 H83 121.0 . . ?
C83 C84 C85 121.3(4) . . ?
C83 C84 H84 119.4 . . ?
C85 C84 H84 119.4 . . ?
C86 C85 C84 120.4(4) . . ?
C86 C85 H85 119.8 . . ?
C84 C85 H85 119.8 . . ?
C85 C86 C87 118.7(4) . . ?
C85 C86 H86 120.7 . . ?
C87 C86 H86 120.7 . . ?
C86 C87 C82 120.4(3) . . ?
C86 C87 N88 127.3(3) . . ?
C82 C87 N88 112.4(3) . . ?
C81 N88 C87 113.6(3) . . ?
C81 N88 P11 118.8(3) . . ?
C87 N88 P11 127.6(3) . . ?
O91 P11 O39 107.04(17) . . ?
O91 P11 N88 105.49(16) . . ?
O39 P11 N88 93.72(15) . . ?
O91 P11 Ru2 123.21(12) . . ?
O39 P11 Ru2 117.15(12) . . ?
N88 P11 Ru2 105.32(11) . . ?
C90 O39 P11 119.0(3) . . ?
O39 C90 H90A 109.5 . . ?
O39 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
O39 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
Cl11 C101 Cl12 116.1(6) . . ?
Cl11 C101 H10A 108.3 . . ?
Cl12 C101 H10A 108.3 . . ?
Cl11 C101 H10B 108.3 . . ?
Cl12 C101 H10B 108.3 . . ?
H10A C101 H10B 107.4 . . ?
Cl21 C201 Cl22 113.6(7) . . ?
Cl21 C201 H20A 108.8 . . ?
Cl22 C201 H20A 108.8 . . ?
Cl21 C201 H20B 108.8 . . ?
Cl22 C201 H20B 108.8 . . ?
H20A C201 H20B 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 S1 C1 N8 10.2(4) . . . . ?
Ru1 S1 C1 S2 -170.91(17) . . . . ?
C2 S2 C1 N8 1.7(3) . . . . ?
C2 S2 C1 S1 -177.4(2) . . . . ?
C1 S2 C2 C7 0.2(3) . . . . ?
C1 S2 C2 C3 178.4(4) . . . . ?
C7 C2 C3 C4 0.8(7) . . . . ?
S2 C2 C3 C4 -177.2(4) . . . . ?
C2 C3 C4 C5 0.8(7) . . . . ?
C3 C4 C5 C6 -1.9(7) . . . . ?
C4 C5 C6 C7 1.3(6) . . . . ?
C5 C6 C7 C2 0.3(6) . . . . ?
C5 C6 C7 N8 179.0(4) . . . . ?
C3 C2 C7 C6 -1.4(6) . . . . ?
S2 C2 C7 C6 177.0(3) . . . . ?
C3 C2 C7 N8 179.8(4) . . . . ?
S2 C2 C7 N8 -1.9(4) . . . . ?
S1 C1 N8 C7 175.9(3) . . . . ?
S2 C1 N8 C7 -3.0(4) . . . . ?
S1 C1 N8 B9 2.8(6) . . . . ?
S2 C1 N8 B9 -176.1(3) . . . . ?
C6 C7 N8 C1 -175.6(4) . . . . ?
C2 C7 N8 C1 3.2(4) . . . . ?
C6 C7 N8 B9 -2.1(6) . . . . ?
C2 C7 N8 B9 176.7(3) . . . . ?
C1 N8 B9 N18 -110.7(4) . . . . ?
C7 N8 B9 N18 76.8(4) . . . . ?
Ru1 S3 C11 N18 25.5(4) . . . . ?
Ru1 S3 C11 S4 -151.5(2) . . . . ?
C12 S4 C11 N18 -2.4(3) . . . . ?
C12 S4 C11 S3 174.9(3) . . . . ?
C11 S4 C12 C13 -179.1(4) . . . . ?
C11 S4 C12 C17 -0.6(3) . . . . ?
C17 C12 C13 C14 -2.5(6) . . . . ?
S4 C12 C13 C14 175.8(3) . . . . ?
C12 C13 C14 C15 -0.2(7) . . . . ?
C13 C14 C15 C16 1.5(7) . . . . ?
C14 C15 C16 C17 -0.1(7) . . . . ?
C13 C12 C17 C16 3.9(6) . . . . ?
S4 C12 C17 C16 -174.6(3) . . . . ?
C13 C12 C17 N18 -178.0(4) . . . . ?
S4 C12 C17 N18 3.4(4) . . . . ?
C15 C16 C17 C12 -2.5(6) . . . . ?
C15 C16 C17 N18 179.7(4) . . . . ?
S3 C11 N18 C17 -172.4(3) . . . . ?
S4 C11 N18 C17 4.8(4) . . . . ?
S3 C11 N18 B9 11.9(5) . . . . ?
S4 C11 N18 B9 -170.9(3) . . . . ?
C12 C17 N18 C11 -5.4(5) . . . . ?
C16 C17 N18 C11 172.5(4) . . . . ?
C12 C17 N18 B9 170.2(3) . . . . ?
C16 C17 N18 B9 -11.9(6) . . . . ?
N8 B9 N18 C11 63.9(5) . . . . ?
N8 B9 N18 C17 -111.4(4) . . . . ?
Ru1 S5 C21 N28 39.4(4) . . . . ?
Ru1 S5 C21 S6 -139.3(2) . . . . ?
C22 S6 C21 N28 -0.2(3) . . . . ?
C22 S6 C21 S5 178.6(3) . . . . ?
C21 S6 C22 C27 -0.7(3) . . . . ?
C21 S6 C22 C23 179.6(5) . . . . ?
C27 C22 C23 C24 1.2(7) . . . . ?
S6 C22 C23 C24 -179.1(4) . . . . ?
C22 C23 C24 C25 -2.9(8) . . . . ?
C23 C24 C25 C26 2.0(8) . . . . ?
C24 C25 C26 C27 0.8(7) . . . . ?
C23 C22 C27 N28 -178.8(4) . . . . ?
S6 C22 C27 N28 1.4(5) . . . . ?
C23 C22 C27 C26 1.6(7) . . . . ?
S6 C22 C27 C26 -178.2(3) . . . . ?
C25 C26 C27 N28 177.9(4) . . . . ?
C25 C26 C27 C22 -2.5(7) . . . . ?
S5 C21 N28 C27 -177.7(3) . . . . ?
S6 C21 N28 C27 1.1(5) . . . . ?
C22 C27 N28 C21 -1.7(5) . . . . ?
C26 C27 N28 C21 177.9(4) . . . . ?
Ru1 S7 C31 N38 3.8(4) . . . . ?
Ru1 S7 C31 S8 -177.3(2) . . . . ?
C32 S8 C31 N38 -0.5(3) . . . . ?
C32 S8 C31 S7 -179.4(3) . . . . ?
C31 S8 C32 C33 -179.7(4) . . . . ?
C31 S8 C32 C37 1.5(3) . . . . ?
C37 C32 C33 C34 1.2(6) . . . . ?
S8 C32 C33 C34 -177.5(3) . . . . ?
C32 C33 C34 C35 -0.6(7) . . . . ?
C33 C34 C35 C36 -0.3(7) . . . . ?
C34 C35 C36 C37 0.8(7) . . . . ?
C35 C36 C37 C32 -0.3(6) . . . . ?
C35 C36 C37 N38 -179.9(4) . . . . ?
C33 C32 C37 C36 -0.7(6) . . . . ?
S8 C32 C37 C36 178.1(3) . . . . ?
C33 C32 C37 N38 179.0(4) . . . . ?
S8 C32 C37 N38 -2.1(4) . . . . ?
S7 C31 N38 C37 178.3(3) . . . . ?
S8 C31 N38 C37 -0.7(4) . . . . ?
S7 C31 N38 P1 0.0(5) . . . . ?
S8 C31 N38 P1 -178.99(19) . . . . ?
C36 C37 N38 C31 -178.4(4) . . . . ?
C32 C37 N38 C31 1.9(5) . . . . ?
C36 C37 N38 P1 -0.3(6) . . . . ?
C32 C37 N38 P1 180.0(3) . . . . ?
C31 N38 P1 O41 -135.2(3) . . . . ?
C37 N38 P1 O41 46.7(4) . . . . ?
C31 N38 P1 O40 115.9(3) . . . . ?
C37 N38 P1 O40 -62.2(3) . . . . ?
C31 N38 P1 Ru1 -4.1(3) . . . . ?
C37 N38 P1 Ru1 177.9(3) . . . . ?
O41 P1 O40 C40 51.6(4) . . . . ?
N38 P1 O40 C40 159.6(3) . . . . ?
Ru1 P1 O40 C40 -91.2(3) . . . . ?
Ru2 S11 C51 N58 -12.1(4) . . . . ?
Ru2 S11 C51 S12 166.60(17) . . . . ?
C52 S12 C51 N58 -1.1(3) . . . . ?
C52 S12 C51 S11 180.0(2) . . . . ?
C51 S12 C52 C57 -0.4(3) . . . . ?
C51 S12 C52 C53 -178.3(4) . . . . ?
C57 C52 C53 C54 -0.4(6) . . . . ?
S12 C52 C53 C54 177.3(3) . . . . ?
C52 C53 C54 C55 -1.0(6) . . . . ?
C53 C54 C55 C56 1.9(6) . . . . ?
C54 C55 C56 C57 -1.4(6) . . . . ?
C53 C52 C57 C56 0.9(6) . . . . ?
S12 C52 C57 C56 -177.2(3) . . . . ?
C53 C52 C57 N58 179.8(3) . . . . ?
S12 C52 C57 N58 1.8(4) . . . . ?
C55 C56 C57 C52 0.0(5) . . . . ?
C55 C56 C57 N58 -178.8(3) . . . . ?
S11 C51 N58 C57 -178.9(3) . . . . ?
S12 C51 N58 C57 2.3(4) . . . . ?
S11 C51 N58 B59 -5.4(6) . . . . ?
S12 C51 N58 B59 175.9(3) . . . . ?
C52 C57 N58 C51 -2.7(4) . . . . ?
C56 C57 N58 C51 176.2(4) . . . . ?
C52 C57 N58 B59 -176.6(3) . . . . ?
C56 C57 N58 B59 2.3(5) . . . . ?
C51 N58 B59 N68 113.8(4) . . . . ?
C57 N58 B59 N68 -73.2(4) . . . . ?
Ru2 S13 C61 N68 -27.5(4) . . . . ?
Ru2 S13 C61 S14 149.7(2) . . . . ?
C62 S14 C61 N68 2.8(3) . . . . ?
C62 S14 C61 S13 -174.7(3) . . . . ?
C61 S14 C62 C63 178.7(4) . . . . ?
C61 S14 C62 C67 0.3(3) . . . . ?
C67 C62 C63 C64 1.4(7) . . . . ?
S14 C62 C63 C64 -176.8(4) . . . . ?
C62 C63 C64 C65 0.4(7) . . . . ?
C63 C64 C65 C66 -1.2(8) . . . . ?
C64 C65 C66 C67 0.3(7) . . . . ?
C65 C66 C67 C62 1.5(6) . . . . ?
C65 C66 C67 N68 -179.3(4) . . . . ?
C63 C62 C67 C66 -2.4(6) . . . . ?
S14 C62 C67 C66 176.1(3) . . . . ?
C63 C62 C67 N68 178.3(4) . . . . ?
S14 C62 C67 N68 -3.2(4) . . . . ?
S13 C61 N68 C67 172.2(3) . . . . ?
S14 C61 N68 C67 -5.2(4) . . . . ?
S13 C61 N68 B59 -11.6(5) . . . . ?
S14 C61 N68 B59 171.0(3) . . . . ?
C66 C67 N68 C61 -173.8(4) . . . . ?
C62 C67 N68 C61 5.4(5) . . . . ?
C66 C67 N68 B59 10.2(6) . . . . ?
C62 C67 N68 B59 -170.6(3) . . . . ?
N58 B59 N68 C61 -61.7(4) . . . . ?
N58 B59 N68 C67 114.0(4) . . . . ?
Ru2 S15 C71 N78 -38.4(4) . . . . ?
Ru2 S15 C71 S16 141.4(2) . . . . ?
C72 S16 C71 N78 0.2(3) . . . . ?
C72 S16 C71 S15 -179.6(3) . . . . ?
C71 S16 C72 C73 -179.1(5) . . . . ?
C71 S16 C72 C77 0.6(3) . . . . ?
C77 C72 C73 C74 -0.9(7) . . . . ?
S16 C72 C73 C74 178.8(4) . . . . ?
C72 C73 C74 C75 2.1(8) . . . . ?
C73 C74 C75 C76 -1.1(8) . . . . ?
C74 C75 C76 C77 -1.0(7) . . . . ?
C75 C76 C77 N78 -177.6(4) . . . . ?
C75 C76 C77 C72 2.1(7) . . . . ?
C73 C72 C77 N78 178.6(4) . . . . ?
S16 C72 C77 N78 -1.2(5) . . . . ?
C73 C72 C77 C76 -1.1(7) . . . . ?
S16 C72 C77 C76 179.1(3) . . . . ?
S15 C71 N78 C77 178.9(3) . . . . ?
S16 C71 N78 C77 -0.9(4) . . . . ?
C76 C77 N78 C71 -178.9(4) . . . . ?
C72 C77 N78 C71 1.4(5) . . . . ?
Ru2 S17 C81 N88 -2.6(4) . . . . ?
Ru2 S17 C81 S18 177.7(2) . . . . ?
C82 S18 C81 N88 0.1(3) . . . . ?
C82 S18 C81 S17 179.9(3) . . . . ?
C81 S18 C82 C83 179.8(4) . . . . ?
C81 S18 C82 C87 -0.5(3) . . . . ?
C87 C82 C83 C84 -0.8(6) . . . . ?
S18 C82 C83 C84 178.9(3) . . . . ?
C82 C83 C84 C85 0.1(7) . . . . ?
C83 C84 C85 C86 0.9(7) . . . . ?
C84 C85 C86 C87 -1.3(6) . . . . ?
C85 C86 C87 C82 0.7(6) . . . . ?
C85 C86 C87 N88 -179.5(4) . . . . ?
C83 C82 C87 C86 0.4(6) . . . . ?
S18 C82 C87 C86 -179.3(3) . . . . ?
C83 C82 C87 N88 -179.5(4) . . . . ?
S18 C82 C87 N88 0.8(4) . . . . ?
S17 C81 N88 C87 -179.4(3) . . . . ?
S18 C81 N88 C87 0.3(4) . . . . ?
S17 C81 N88 P11 -0.1(5) . . . . ?
S18 C81 N88 P11 179.68(18) . . . . ?
C86 C87 N88 C81 179.4(4) . . . . ?
C82 C87 N88 C81 -0.7(5) . . . . ?
C86 C87 N88 P11 0.1(6) . . . . ?
C82 C87 N88 P11 180.0(3) . . . . ?
C81 N88 P11 O91 134.6(3) . . . . ?
C87 N88 P11 O91 -46.2(4) . . . . ?
C81 N88 P11 O39 -116.6(3) . . . . ?
C87 N88 P11 O39 62.7(3) . . . . ?
C81 N88 P11 Ru2 2.9(3) . . . . ?
C87 N88 P11 Ru2 -177.9(3) . . . . ?
O91 P11 O39 C90 -40.0(4) . . . . ?
N88 P11 O39 C90 -147.5(4) . . . . ?
Ru2 P11 O39 C90 103.2(4) . . . . ?

_refine_diff_density_max         1.495
_refine_diff_density_min         -2.222
_refine_diff_density_rms         0.126

# start Validation Reply Form
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 25 Note
RESPONSE:  the remaining B-type alert is due to some missing reflections 
at low theta angles and can not be removed.
 
;
# end Validation Reply Form

####################################################################### 
# 
# 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_SGGJ5_1801
_database_code_depnum_ccdc_archive 'CCDC 1824575'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;Institut des Sciences Chimiques  de Renne
France
;
_audit_update_record             
;
2019-02-01 deposited with the CCDC.	2019-04-04 downloaded from the CCDC.
;


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C37 H36 B N3 P2 Ru S6, C7 H8'
_chemical_formula_sum            'C44 H44 B N3 P2 Ru S6'
_chemical_formula_weight         981.00
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


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

_cell_length_a                   11.5518(9)
_cell_length_b                   13.5810(12)
_cell_length_c                   15.0366(14)
_cell_angle_alpha                107.628(3)
_cell_angle_beta                 99.476(3)
_cell_angle_gamma                98.850(3)
_cell_volume                     2164.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9815
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      27.76
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1008
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_T_max  0.963

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.0577
_diffrn_reflns_av_uneti/neti     0.0399
_diffrn_reflns_number            49448
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.059
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_reflns_number_total             9829
_reflns_number_gt                8172
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

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

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2018)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_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     
'w=1/[σ²(Fo²)+(0.0167P)²+2.0640P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9829
_refine_ls_number_parameters     488
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0647
_refine_ls_wR_factor_gt          0.0602
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.075

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.66151(2) 0.31305(2) 0.81084(2) 0.01126(5) Uani 1 1 d . . . . .
P1 P 0.71292(5) 0.36880(4) 0.97562(4) 0.01370(11) Uani 1 1 d . . . . .
C1 C 0.6331(2) 0.46775(18) 1.03042(16) 0.0238(5) Uani 1 1 d . . . . .
H1A H 0.661106 0.491889 1.100207 0.036 Uiso 1 1 calc R U . . .
H1B H 0.546653 0.436803 1.012877 0.036 Uiso 1 1 calc R U . . .
H1C H 0.648445 0.527978 1.007775 0.036 Uiso 1 1 calc R U . . .
C2 C 0.8675(2) 0.43479(17) 1.03673(15) 0.0207(5) Uani 1 1 d . . . . .
H2A H 0.888038 0.500950 1.023567 0.031 Uiso 1 1 calc R U . . .
H2B H 0.921369 0.388601 1.013730 0.031 Uiso 1 1 calc R U . . .
H2C H 0.876354 0.450410 1.105852 0.031 Uiso 1 1 calc R U . . .
C3 C 0.67827(19) 0.27214(17) 1.03560(14) 0.0171(4) Uani 1 1 d . . . . .
C4 C 0.7688(2) 0.23760(17) 1.08348(15) 0.0201(5) Uani 1 1 d . . . . .
H4 H 0.850602 0.267299 1.088298 0.024 Uiso 1 1 calc R U . . .
C5 C 0.7412(2) 0.16010(19) 1.12439(17) 0.0267(5) Uani 1 1 d . . . . .
H5 H 0.803968 0.137000 1.156413 0.032 Uiso 1 1 calc R U . . .
C6 C 0.6229(2) 0.1169(2) 1.11845(18) 0.0301(6) Uani 1 1 d . . . . .
H6 H 0.604121 0.063157 1.145344 0.036 Uiso 1 1 calc R U . . .
C7 C 0.5317(2) 0.1519(2) 1.07330(17) 0.0277(5) Uani 1 1 d . . . . .
H7 H 0.450247 0.123166 1.070363 0.033 Uiso 1 1 calc R U . . .
C8 C 0.5587(2) 0.22907(18) 1.03221(15) 0.0216(5) Uani 1 1 d . . . . .
H8 H 0.495465 0.252819 1.001506 0.026 Uiso 1 1 calc R U . . .
P2 P 0.74177(5) 0.16828(4) 0.79916(4) 0.01488(11) Uani 1 1 d . . . . .
C11 C 0.8937(2) 0.18709(19) 0.86803(17) 0.0270(5) Uani 1 1 d . . . . .
H11A H 0.947439 0.243028 0.856652 0.040 Uiso 1 1 calc R U . . .
H11B H 0.893605 0.207414 0.936359 0.040 Uiso 1 1 calc R U . . .
H11C H 0.921760 0.120940 0.848128 0.040 Uiso 1 1 calc R U . . .
C12 C 0.6617(2) 0.06258(17) 0.83231(17) 0.0243(5) Uani 1 1 d . . . . .
H12A H 0.576680 0.044183 0.799489 0.036 Uiso 1 1 calc R U . . .
H12B H 0.696791 0.000210 0.813497 0.036 Uiso 1 1 calc R U . . .
H12C H 0.668635 0.086684 0.901728 0.036 Uiso 1 1 calc R U . . .
C13A C 0.7571(4) 0.0977(3) 0.6784(2) 0.0257(3) Uani 0.552(5) 1 d G . P A 1
C14A C 0.6674(3) 0.0166(3) 0.6117(3) 0.0257(3) Uani 0.552(5) 1 d G . P A 1
H14A H 0.593002 -0.003581 0.627422 0.031 Uiso 0.552(5) 1 calc R U P A 1
C15A C 0.6864(4) -0.0349(2) 0.5220(2) 0.0257(3) Uani 0.552(5) 1 d G . P A 1
H15A H 0.625038 -0.090380 0.476356 0.031 Uiso 0.552(5) 1 calc R U P A 1
C16A C 0.7952(4) -0.0054(2) 0.49896(18) 0.0257(3) Uani 0.552(5) 1 d G . P A 1
H16A H 0.808180 -0.040621 0.437634 0.031 Uiso 0.552(5) 1 calc R U P A 1
C17A C 0.8849(3) 0.0757(3) 0.5657(2) 0.0257(3) Uani 0.552(5) 1 d G . P A 1
H17A H 0.959288 0.095936 0.549977 0.031 Uiso 0.552(5) 1 calc R U P A 1
C18A C 0.8659(3) 0.1273(3) 0.6554(2) 0.0257(3) Uani 0.552(5) 1 d G . P A 1
H18A H 0.927254 0.182736 0.701044 0.031 Uiso 0.552(5) 1 calc R U P A 1
C13B C 0.7475(5) 0.0942(3) 0.6762(2) 0.0257(3) Uani 0.448(5) 1 d G . P A 2
C14B C 0.6392(4) 0.0289(4) 0.6192(3) 0.0257(3) Uani 0.448(5) 1 d G . P A 2
H14B H 0.569248 0.025549 0.644627 0.031 Uiso 0.448(5) 1 calc R U P A 2
C15B C 0.6332(4) -0.0313(3) 0.5249(3) 0.0257(3) Uani 0.448(5) 1 d G . P A 2
H15B H 0.559171 -0.075917 0.485908 0.031 Uiso 0.448(5) 1 calc R U P A 2
C16B C 0.7356(5) -0.0264(3) 0.4877(2) 0.0257(3) Uani 0.448(5) 1 d G . P A 2
H16B H 0.731470 -0.067556 0.423232 0.031 Uiso 0.448(5) 1 calc R U P A 2
C17B C 0.8439(4) 0.0389(4) 0.5447(3) 0.0257(3) Uani 0.448(5) 1 d G . P A 2
H17B H 0.913848 0.042273 0.519274 0.031 Uiso 0.448(5) 1 calc R U P A 2
C18B C 0.8499(4) 0.0992(3) 0.6390(3) 0.0257(3) Uani 0.448(5) 1 d G . P A 2
H18B H 0.923928 0.143740 0.677994 0.031 Uiso 0.448(5) 1 calc R U P A 2
S1 S 0.84646(5) 0.41198(4) 0.79835(4) 0.01748(11) Uani 1 1 d . . . . .
S2 S 0.91165(5) 0.63317(4) 0.79251(4) 0.02041(12) Uani 1 1 d . . . . .
S3 S 0.46532(5) 0.22287(4) 0.79958(4) 0.01670(11) Uani 1 1 d . . . . .
S4 S 0.22079(5) 0.24415(4) 0.72394(4) 0.02155(12) Uani 1 1 d . . . . .
S5 S 0.60906(5) 0.26798(4) 0.63502(4) 0.01680(11) Uani 1 1 d . . . . .
S6 S 0.65622(5) 0.42058(4) 0.53097(4) 0.01937(12) Uani 1 1 d . . . . .
C21 C 0.84392(19) 0.54462(16) 0.84521(15) 0.0167(4) Uani 1 1 d . . . . .
N22 N 0.79736(16) 0.58954(14) 0.91609(13) 0.0185(4) Uani 1 1 d . . . . .
C23 C 0.81435(19) 0.69793(17) 0.93513(15) 0.0187(5) Uani 1 1 d . . . . .
C24 C 0.7745(2) 0.76716(18) 1.00739(17) 0.0251(5) Uani 1 1 d . . . . .
H24 H 0.732683 0.741325 1.047943 0.030 Uiso 1 1 calc R U . . .
C25 C 0.7968(2) 0.87376(19) 1.01892(18) 0.0304(6) Uani 1 1 d . . . . .
H25 H 0.769558 0.921200 1.067574 0.036 Uiso 1 1 calc R U . . .
C26 C 0.8584(2) 0.91255(19) 0.96061(19) 0.0325(6) Uani 1 1 d . . . . .
H26 H 0.872502 0.986122 0.969859 0.039 Uiso 1 1 calc R U . . .
C27 C 0.8998(2) 0.84588(18) 0.88914(18) 0.0279(5) Uani 1 1 d . . . . .
H27 H 0.943001 0.872977 0.849983 0.033 Uiso 1 1 calc R U . . .
C28 C 0.87662(19) 0.73815(17) 0.87602(16) 0.0201(5) Uani 1 1 d . . . . .
C31 C 0.61265(18) 0.38896(16) 0.62593(14) 0.0144(4) Uani 1 1 d . . . . .
N32 N 0.58826(15) 0.47164(13) 0.69015(12) 0.0137(3) Uani 1 1 d . . . . .
C33 C 0.60824(18) 0.56559(16) 0.66773(14) 0.0147(4) Uani 1 1 d . . . . .
C34 C 0.59868(19) 0.66613(16) 0.72205(16) 0.0189(5) Uani 1 1 d . . . . .
H34 H 0.577291 0.678115 0.782202 0.023 Uiso 1 1 calc R U . . .
C35 C 0.6212(2) 0.74833(18) 0.68607(17) 0.0253(5) Uani 1 1 d . . . . .
H35 H 0.614150 0.817019 0.722122 0.030 Uiso 1 1 calc R U . . .
C36 C 0.6538(2) 0.73268(19) 0.59880(18) 0.0275(5) Uani 1 1 d . . . . .
H36 H 0.667407 0.790159 0.575525 0.033 Uiso 1 1 calc R U . . .
C37 C 0.6665(2) 0.63336(18) 0.54531(16) 0.0244(5) Uani 1 1 d . . . . .
H37 H 0.690327 0.622215 0.486124 0.029 Uiso 1 1 calc R U . . .
C38 C 0.64350(19) 0.55113(17) 0.58066(15) 0.0181(4) Uani 1 1 d . . . . .
C41 C 0.37622(18) 0.29329(17) 0.75649(14) 0.0154(4) Uani 1 1 d . . . . .
N42 N 0.40777(15) 0.38779(13) 0.74509(12) 0.0142(4) Uani 1 1 d . . . . .
C43 C 0.30743(19) 0.42539(17) 0.71253(14) 0.0160(4) Uani 1 1 d . . . . .
C44 C 0.3093(2) 0.52275(18) 0.69933(16) 0.0218(5) Uani 1 1 d . . . . .
H44 H 0.383246 0.571348 0.711230 0.026 Uiso 1 1 calc R U . . .
C45 C 0.2008(2) 0.5474(2) 0.66839(17) 0.0280(5) Uani 1 1 d . . . . .
H45 H 0.200873 0.613852 0.659766 0.034 Uiso 1 1 calc R U . . .
C46 C 0.0923(2) 0.4767(2) 0.64988(18) 0.0298(6) Uani 1 1 d . . . . .
H46 H 0.019452 0.494816 0.627588 0.036 Uiso 1 1 calc R U . . .
C47 C 0.0888(2) 0.3802(2) 0.66341(17) 0.0255(5) Uani 1 1 d . . . . .
H47 H 0.014497 0.331884 0.651181 0.031 Uiso 1 1 calc R U . . .
C48 C 0.1973(2) 0.35585(17) 0.69551(15) 0.0190(5) Uani 1 1 d . . . . .
B51 B 0.5376(2) 0.45975(19) 0.77763(17) 0.0146(5) Uani 1 1 d . . . . .
H51A H 0.600(2) 0.4333(17) 0.8291(16) 0.018 Uiso 1 1 d . U . . .
H51B H 0.532(2) 0.5405(18) 0.8248(16) 0.018 Uiso 1 1 d . U . . .
C101 C 0.6648(2) 0.1493(2) 0.3724(2) 0.0377(6) Uani 1 1 d . . . . .
H10A H 0.609587 0.080723 0.337693 0.057 Uiso 1 1 calc R U . . .
H10B H 0.639117 0.202994 0.347127 0.057 Uiso 1 1 calc R U . . .
H10C H 0.664155 0.169495 0.440623 0.057 Uiso 1 1 calc R U . . .
C102 C 0.7894(2) 0.14140(19) 0.35979(17) 0.0257(5) Uani 1 1 d . . . . .
C103 C 0.8121(2) 0.04927(19) 0.30005(17) 0.0273(5) Uani 1 1 d . . . . .
H103 H 0.747122 -0.009372 0.265857 0.033 Uiso 1 1 calc R U . . .
C104 C 0.9272(3) 0.0416(2) 0.28960(19) 0.0364(6) Uani 1 1 d . . . . .
H104 H 0.941027 -0.021932 0.248552 0.044 Uiso 1 1 calc R U . . .
C105 C 1.0224(3) 0.1264(3) 0.3390(2) 0.0479(8) Uani 1 1 d . . . . .
H105 H 1.101777 0.121188 0.332332 0.057 Uiso 1 1 calc R U . . .
C106 C 1.0018(3) 0.2187(3) 0.3979(2) 0.0471(8) Uani 1 1 d . . . . .
H106 H 1.067012 0.277442 0.431123 0.057 Uiso 1 1 calc R U . . .
C107 C 0.8866(3) 0.2260(2) 0.40885(19) 0.0362(6) Uani 1 1 d . . . . .
H107 H 0.873515 0.289617 0.450337 0.043 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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 P2 2.2719(6) . ?
Ru1 P1 2.3034(6) . ?
Ru1 S3 2.3578(6) . ?
Ru1 S1 2.4097(6) . ?
Ru1 S5 2.4717(6) . ?
Ru1 H51A 1.84(2) . ?
P1 C1 1.816(2) . ?
P1 C2 1.818(2) . ?
P1 C3 1.836(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.393(3) . ?
C3 C8 1.401(3) . ?
C4 C5 1.393(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
P2 C11 1.823(2) . ?
P2 C12 1.828(2) . ?
P2 C13A 1.830(2) . ?
P2 C13B 1.835(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13A C14A 1.3900 . ?
C13A C18A 1.3900 . ?
C14A C15A 1.3900 . ?
C14A H14A 0.9500 . ?
C15A C16A 1.3900 . ?
C15A H15A 0.9500 . ?
C16A C17A 1.3900 . ?
C16A H16A 0.9500 . ?
C17A C18A 1.3900 . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
C13B C14B 1.3900 . ?
C13B C18B 1.3900 . ?
C14B C15B 1.3900 . ?
C14B H14B 0.9500 . ?
C15B C16B 1.3900 . ?
C15B H15B 0.9500 . ?
C16B C17B 1.3900 . ?
C16B H16B 0.9500 . ?
C17B C18B 1.3900 . ?
C17B H17B 0.9500 . ?
C18B H18B 0.9500 . ?
S1 C21 1.731(2) . ?
S2 C28 1.742(2) . ?
S2 C21 1.783(2) . ?
S3 C41 1.689(2) . ?
S4 C48 1.743(2) . ?
S4 C41 1.747(2) . ?
S5 C31 1.684(2) . ?
S6 C31 1.737(2) . ?
S6 C38 1.743(2) . ?
C21 N22 1.301(3) . ?
N22 C23 1.387(3) . ?
C23 C24 1.399(3) . ?
C23 C28 1.411(3) . ?
C24 C25 1.382(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.384(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.392(3) . ?
C27 H27 0.9500 . ?
C31 N32 1.343(3) . ?
N32 C33 1.411(3) . ?
N32 B51 1.566(3) . ?
C33 C34 1.394(3) . ?
C33 C38 1.401(3) . ?
C34 C35 1.389(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.388(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.390(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.384(3) . ?
C37 H37 0.9500 . ?
C41 N42 1.349(3) . ?
N42 C43 1.411(3) . ?
N42 B51 1.569(3) . ?
C43 C44 1.393(3) . ?
C43 C48 1.397(3) . ?
C44 C45 1.390(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.386(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.381(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.393(3) . ?
C47 H47 0.9500 . ?
B51 H51A 1.15(2) . ?
B51 H51B 1.13(2) . ?
C101 C102 1.498(4) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 C103 1.392(3) . ?
C102 C107 1.394(4) . ?
C103 C104 1.381(4) . ?
C103 H103 0.9500 . ?
C104 C105 1.383(4) . ?
C104 H104 0.9500 . ?
C105 C106 1.379(5) . ?
C105 H105 0.9500 . ?
C106 C107 1.382(4) . ?
C106 H106 0.9500 . ?
C107 H107 0.9500 . ?

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
P2 Ru1 P1 91.61(2) . . ?
P2 Ru1 S3 94.06(2) . . ?
P1 Ru1 S3 94.41(2) . . ?
P2 Ru1 S1 91.29(2) . . ?
P1 Ru1 S1 93.81(2) . . ?
S3 Ru1 S1 170.052(19) . . ?
P2 Ru1 S5 92.146(19) . . ?
P1 Ru1 S5 175.52(2) . . ?
S3 Ru1 S5 87.76(2) . . ?
S1 Ru1 S5 83.659(19) . . ?
P2 Ru1 H51A 176.1(7) . . ?
P1 Ru1 H51A 84.5(7) . . ?
S3 Ru1 H51A 86.5(7) . . ?
S1 Ru1 H51A 88.7(7) . . ?
S5 Ru1 H51A 91.7(7) . . ?
C1 P1 C2 100.95(11) . . ?
C1 P1 C3 100.43(10) . . ?
C2 P1 C3 102.64(10) . . ?
C1 P1 Ru1 112.41(8) . . ?
C2 P1 Ru1 118.92(8) . . ?
C3 P1 Ru1 118.58(7) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
P1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 C8 118.1(2) . . ?
C4 C3 P1 121.46(17) . . ?
C8 C3 P1 120.38(17) . . ?
C3 C4 C5 120.9(2) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 120.1(2) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 119.9(2) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C8 120.2(2) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C3 120.7(2) . . ?
C7 C8 H8 119.7 . . ?
C3 C8 H8 119.7 . . ?
C11 P2 C12 100.81(12) . . ?
C11 P2 C13A 100.83(17) . . ?
C12 P2 C13A 102.54(15) . . ?
C11 P2 C13B 103.91(19) . . ?
C12 P2 C13B 100.40(18) . . ?
C11 P2 Ru1 118.26(8) . . ?
C12 P2 Ru1 117.53(8) . . ?
C13A P2 Ru1 114.25(14) . . ?
C13B P2 Ru1 113.44(18) . . ?
P2 C11 H11A 109.5 . . ?
P2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
P2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P2 C12 H12A 109.5 . . ?
P2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
P2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14A C13A C18A 120.0 . . ?
C14A C13A P2 123.2(2) . . ?
C18A C13A P2 116.8(2) . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C15A C16A C17A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C18A C17A C16A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C17A C18A C13A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C13A C18A H18A 120.0 . . ?
C14B C13B C18B 120.0 . . ?
C14B C13B P2 115.1(3) . . ?
C18B C13B P2 124.9(3) . . ?
C15B C14B C13B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C14B C15B C16B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C15B C16B C17B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C17B C16B H16B 120.0 . . ?
C18B C17B C16B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C17B C18B C13B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C13B C18B H18B 120.0 . . ?
C21 S1 Ru1 106.81(7) . . ?
C28 S2 C21 89.57(10) . . ?
C41 S3 Ru1 103.78(7) . . ?
C48 S4 C41 91.23(10) . . ?
C31 S5 Ru1 100.83(7) . . ?
C31 S6 C38 91.25(10) . . ?
N22 C21 S1 127.57(16) . . ?
N22 C21 S2 114.31(16) . . ?
S1 C21 S2 118.12(12) . . ?
C21 N22 C23 111.58(18) . . ?
N22 C23 C24 124.6(2) . . ?
N22 C23 C28 115.91(19) . . ?
C24 C23 C28 119.5(2) . . ?
C25 C24 C23 119.0(2) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C26 121.1(2) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C27 C26 C25 121.1(2) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 C28 118.4(2) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 H27 120.8 . . ?
C27 C28 C23 120.9(2) . . ?
C27 C28 S2 130.47(19) . . ?
C23 C28 S2 108.61(16) . . ?
N32 C31 S5 125.66(16) . . ?
N32 C31 S6 112.51(15) . . ?
S5 C31 S6 121.78(12) . . ?
C31 N32 C33 113.22(17) . . ?
C31 N32 B51 121.61(17) . . ?
C33 N32 B51 125.13(17) . . ?
C34 C33 C38 119.43(19) . . ?
C34 C33 N32 127.63(19) . . ?
C38 C33 N32 112.92(18) . . ?
C35 C34 C33 118.4(2) . . ?
C35 C34 H34 120.8 . . ?
C33 C34 H34 120.8 . . ?
C36 C35 C34 121.7(2) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C35 C36 C37 120.3(2) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C38 C37 C36 118.1(2) . . ?
C38 C37 H37 120.9 . . ?
C36 C37 H37 120.9 . . ?
C37 C38 C33 122.0(2) . . ?
C37 C38 S6 127.96(18) . . ?
C33 C38 S6 110.03(16) . . ?
N42 C41 S3 128.70(16) . . ?
N42 C41 S4 112.47(15) . . ?
S3 C41 S4 118.80(12) . . ?
C41 N42 C43 112.58(17) . . ?
C41 N42 B51 125.86(17) . . ?
C43 N42 B51 120.96(17) . . ?
C44 C43 C48 119.5(2) . . ?
C44 C43 N42 126.6(2) . . ?
C48 C43 N42 113.85(19) . . ?
C45 C44 C43 118.7(2) . . ?
C45 C44 H44 120.7 . . ?
C43 C44 H44 120.7 . . ?
C46 C45 C44 121.2(2) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C47 C46 C45 120.9(2) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C46 C47 C48 118.0(2) . . ?
C46 C47 H47 121.0 . . ?
C48 C47 H47 121.0 . . ?
C47 C48 C43 121.7(2) . . ?
C47 C48 S4 128.45(18) . . ?
C43 C48 S4 109.83(16) . . ?
N32 B51 N42 111.73(16) . . ?
N32 B51 H51A 114.3(11) . . ?
N42 B51 H51A 111.5(11) . . ?
N32 B51 H51B 108.8(12) . . ?
N42 B51 H51B 107.6(11) . . ?
H51A B51 H51B 102.2(16) . . ?
C102 C101 H10A 109.5 . . ?
C102 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C102 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C103 C102 C107 118.0(2) . . ?
C103 C102 C101 121.3(2) . . ?
C107 C102 C101 120.7(2) . . ?
C104 C103 C102 121.2(2) . . ?
C104 C103 H103 119.4 . . ?
C102 C103 H103 119.4 . . ?
C103 C104 C105 119.9(3) . . ?
C103 C104 H104 120.1 . . ?
C105 C104 H104 120.1 . . ?
C106 C105 C104 119.9(3) . . ?
C106 C105 H105 120.1 . . ?
C104 C105 H105 120.1 . . ?
C105 C106 C107 120.2(3) . . ?
C105 C106 H106 119.9 . . ?
C107 C106 H106 119.9 . . ?
C106 C107 C102 120.9(3) . . ?
C106 C107 H107 119.6 . . ?
C102 C107 H107 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 P1 C3 C4 -126.25(19) . . . . ?
C2 P1 C3 C4 -22.4(2) . . . . ?
Ru1 P1 C3 C4 110.95(17) . . . . ?
C1 P1 C3 C8 55.3(2) . . . . ?
C2 P1 C3 C8 159.18(18) . . . . ?
Ru1 P1 C3 C8 -67.46(19) . . . . ?
C8 C3 C4 C5 1.9(3) . . . . ?
P1 C3 C4 C5 -176.58(17) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
C4 C5 C6 C7 -1.1(4) . . . . ?
C5 C6 C7 C8 1.3(4) . . . . ?
C6 C7 C8 C3 0.2(4) . . . . ?
C4 C3 C8 C7 -1.7(3) . . . . ?
P1 C3 C8 C7 176.73(18) . . . . ?
C11 P2 C13A C14A 142.5(2) . . . . ?
C12 P2 C13A C14A 38.7(3) . . . . ?
Ru1 P2 C13A C14A -89.6(2) . . . . ?
C11 P2 C13A C18A -36.2(2) . . . . ?
C12 P2 C13A C18A -139.94(18) . . . . ?
Ru1 P2 C13A C18A 91.77(19) . . . . ?
C18A C13A C14A C15A 0.0 . . . . ?
P2 C13A C14A C15A -178.6(3) . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C14A C15A C16A C17A 0.0 . . . . ?
C15A C16A C17A C18A 0.0 . . . . ?
C16A C17A C18A C13A 0.0 . . . . ?
C14A C13A C18A C17A 0.0 . . . . ?
P2 C13A C18A C17A 178.7(3) . . . . ?
C11 P2 C13B C14B 151.6(2) . . . . ?
C12 P2 C13B C14B 47.6(3) . . . . ?
Ru1 P2 C13B C14B -78.7(2) . . . . ?
C11 P2 C13B C18B -28.1(3) . . . . ?
C12 P2 C13B C18B -132.0(3) . . . . ?
Ru1 P2 C13B C18B 101.7(3) . . . . ?
C18B C13B C14B C15B 0.0 . . . . ?
P2 C13B C14B C15B -179.7(4) . . . . ?
C13B C14B C15B C16B 0.0 . . . . ?
C14B C15B C16B C17B 0.0 . . . . ?
C15B C16B C17B C18B 0.0 . . . . ?
C16B C17B C18B C13B 0.0 . . . . ?
C14B C13B C18B C17B 0.0 . . . . ?
P2 C13B C18B C17B 179.6(4) . . . . ?
Ru1 S1 C21 N22 34.4(2) . . . . ?
Ru1 S1 C21 S2 -145.45(10) . . . . ?
C28 S2 C21 N22 1.66(17) . . . . ?
C28 S2 C21 S1 -178.44(13) . . . . ?
S1 C21 N22 C23 178.79(16) . . . . ?
S2 C21 N22 C23 -1.3(2) . . . . ?
C21 N22 C23 C24 -179.8(2) . . . . ?
C21 N22 C23 C28 0.1(3) . . . . ?
N22 C23 C24 C25 -179.8(2) . . . . ?
C28 C23 C24 C25 0.2(3) . . . . ?
C23 C24 C25 C26 -0.4(4) . . . . ?
C24 C25 C26 C27 -0.2(4) . . . . ?
C25 C26 C27 C28 0.9(4) . . . . ?
C26 C27 C28 C23 -1.1(3) . . . . ?
C26 C27 C28 S2 178.28(19) . . . . ?
N22 C23 C28 C27 -179.4(2) . . . . ?
C24 C23 C28 C27 0.5(3) . . . . ?
N22 C23 C28 S2 1.1(2) . . . . ?
C24 C23 C28 S2 -178.96(17) . . . . ?
C21 S2 C28 C27 179.1(2) . . . . ?
C21 S2 C28 C23 -1.44(16) . . . . ?
Ru1 S5 C31 N32 -29.59(19) . . . . ?
Ru1 S5 C31 S6 147.55(11) . . . . ?
C38 S6 C31 N32 0.95(16) . . . . ?
C38 S6 C31 S5 -176.53(14) . . . . ?
S5 C31 N32 C33 174.96(15) . . . . ?
S6 C31 N32 C33 -2.4(2) . . . . ?
S5 C31 N32 B51 -7.5(3) . . . . ?
S6 C31 N32 B51 175.15(15) . . . . ?
C31 N32 C33 C34 -175.8(2) . . . . ?
B51 N32 C33 C34 6.7(3) . . . . ?
C31 N32 C33 C38 3.0(2) . . . . ?
B51 N32 C33 C38 -174.44(18) . . . . ?
C38 C33 C34 C35 1.9(3) . . . . ?
N32 C33 C34 C35 -179.3(2) . . . . ?
C33 C34 C35 C36 -0.7(3) . . . . ?
C34 C35 C36 C37 -1.0(4) . . . . ?
C35 C36 C37 C38 1.3(4) . . . . ?
C36 C37 C38 C33 0.0(3) . . . . ?
C36 C37 C38 S6 -178.04(18) . . . . ?
C34 C33 C38 C37 -1.6(3) . . . . ?
N32 C33 C38 C37 179.4(2) . . . . ?
C34 C33 C38 S6 176.72(16) . . . . ?
N32 C33 C38 S6 -2.2(2) . . . . ?
C31 S6 C38 C37 179.0(2) . . . . ?
C31 S6 C38 C33 0.74(17) . . . . ?
Ru1 S3 C41 N42 -9.4(2) . . . . ?
Ru1 S3 C41 S4 172.64(10) . . . . ?
C48 S4 C41 N42 -0.80(16) . . . . ?
C48 S4 C41 S3 177.47(13) . . . . ?
S3 C41 N42 C43 -176.20(16) . . . . ?
S4 C41 N42 C43 1.8(2) . . . . ?
S3 C41 N42 B51 -5.1(3) . . . . ?
S4 C41 N42 B51 172.96(15) . . . . ?
C41 N42 C43 C44 175.9(2) . . . . ?
B51 N42 C43 C44 4.3(3) . . . . ?
C41 N42 C43 C48 -2.3(2) . . . . ?
B51 N42 C43 C48 -173.86(18) . . . . ?
C48 C43 C44 C45 -0.7(3) . . . . ?
N42 C43 C44 C45 -178.7(2) . . . . ?
C43 C44 C45 C46 -0.6(3) . . . . ?
C44 C45 C46 C47 1.2(4) . . . . ?
C45 C46 C47 C48 -0.4(4) . . . . ?
C46 C47 C48 C43 -0.9(3) . . . . ?
C46 C47 C48 S4 176.87(18) . . . . ?
C44 C43 C48 C47 1.5(3) . . . . ?
N42 C43 C48 C47 179.77(19) . . . . ?
C44 C43 C48 S4 -176.66(16) . . . . ?
N42 C43 C48 S4 1.6(2) . . . . ?
C41 S4 C48 C47 -178.5(2) . . . . ?
C41 S4 C48 C43 -0.47(16) . . . . ?
C31 N32 B51 N42 -66.2(2) . . . . ?
C33 N32 B51 N42 111.0(2) . . . . ?
C41 N42 B51 N32 115.3(2) . . . . ?
C43 N42 B51 N32 -74.3(2) . . . . ?
C107 C102 C103 C104 0.1(4) . . . . ?
C101 C102 C103 C104 -179.0(2) . . . . ?
C102 C103 C104 C105 0.0(4) . . . . ?
C103 C104 C105 C106 -0.5(4) . . . . ?
C104 C105 C106 C107 1.0(5) . . . . ?
C105 C106 C107 C102 -0.9(4) . . . . ?
C103 C102 C107 C106 0.4(4) . . . . ?
C101 C102 C107 C106 179.5(3) . . . . ?

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR SGGJ5_1801                                             #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
# start Validation Reply Form
_vrf_PLAT910_SGGJ5_1801          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 14 Note
RESPONSE: the remaining B-type alert is due to some missing reflections 
at low theta angles and can not be removed.
 
;
# end Validation Reply Form
####################################################################### 
# 
# 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_SGGJ4
_database_code_depnum_ccdc_archive 'CCDC 1588859'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2018-11-05 deposited with the CCDC.	2019-04-04 downloaded from the CCDC.
;

_audit_creation_method           'SHELXL-2017/1, CRYSCALC'


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C31 H29 B2 N4 O3 P Ru S8, C H2 Cl2'
_chemical_formula_sum            'C32 H31 B2 Cl2 N4 O3 P Ru S8'
_chemical_formula_weight         1000.65
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration ad

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
_space_group_IT_number           18
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.5101(8)
_cell_length_b                   28.6346(17)
_cell_length_c                   11.2355(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4024.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9888
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.41
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.070
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2024
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_T_max  0.931

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.0405
_diffrn_reflns_av_uneti/neti     0.0501
_diffrn_reflns_number            25347
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.240
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.968
_reflns_number_total             8778
_reflns_number_gt                7969
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.759
_reflns_Friedel_fraction_max     0.926
_reflns_Friedel_fraction_full    0.975

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

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

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2017)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_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     
'w=1/[σ²(Fo²)+14.7929P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8778
_refine_ls_number_parameters     481
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.0906
_refine_ls_wR_factor_gt          0.0868
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.061
_refine_diff_density_min         -1.115
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details 
;
Flack x determined using 3136 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.031(18)

#...............................................................................
# .RES SHELXL file: job.res
# .HKL SHELXL file: job.hkl
#...............................................................................



# ............... End of .HKL file ...........................................
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
S S 0.1246 0.1234 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.33534(3) 0.60868(2) 0.38363(5) 0.01336(11) Uani 1 1 d . . . . .
P1 P 0.19387(11) 0.56400(5) 0.35459(16) 0.0166(4) Uani 1 1 d . . . . .
O1 O 0.1176(3) 0.57368(15) 0.2436(5) 0.0232(11) Uani 1 1 d . . . . .
C2 C 0.0418(5) 0.6120(2) 0.2426(7) 0.0296(17) Uani 1 1 d . . . . .
H2A H -0.006386 0.609162 0.310999 0.044 Uiso 1 1 calc R U . . .
H2B H 0.000138 0.611086 0.168834 0.044 Uiso 1 1 calc R U . . .
H2C H 0.080555 0.641705 0.247453 0.044 Uiso 1 1 calc R U . . .
O3 O 0.1024(3) 0.55888(15) 0.4539(4) 0.0207(10) Uani 1 1 d . . . . .
C4 C 0.1307(5) 0.5443(3) 0.5723(7) 0.0298(18) Uani 1 1 d . . . . .
H4A H 0.187685 0.520869 0.568102 0.045 Uiso 1 1 calc R U . . .
H4B H 0.068009 0.530805 0.611581 0.045 Uiso 1 1 calc R U . . .
H4C H 0.155864 0.571352 0.617896 0.045 Uiso 1 1 calc R U . . .
O5 O 0.2281(3) 0.51166(14) 0.3262(5) 0.0214(11) Uani 1 1 d . . . . .
C6 C 0.1495(5) 0.4751(2) 0.3068(9) 0.034(2) Uani 1 1 d . . . . .
H6A H 0.101752 0.473290 0.375766 0.051 Uiso 1 1 calc R U . . .
H6B H 0.186104 0.445144 0.296258 0.051 Uiso 1 1 calc R U . . .
H6C H 0.107732 0.482292 0.235348 0.051 Uiso 1 1 calc R U . . .
S1 S 0.23004(12) 0.65952(5) 0.50934(16) 0.0175(3) Uani 1 1 d . . . . .
S2 S 0.04739(12) 0.71833(5) 0.44019(18) 0.0220(4) Uani 1 1 d . . . . .
S3 S 0.29621(12) 0.64862(5) 0.20032(15) 0.0166(3) Uani 1 1 d . . . . .
S4 S 0.45131(13) 0.69134(5) 0.03822(16) 0.0204(4) Uani 1 1 d . . . . .
S5 S 0.38285(12) 0.56934(5) 0.55702(17) 0.0191(3) Uani 1 1 d . . . . .
S6 S 0.57869(12) 0.54719(5) 0.68677(17) 0.0191(3) Uani 1 1 d . . . . .
S7 S 0.43561(12) 0.55493(5) 0.26893(17) 0.0187(4) Uani 1 1 d . . . . .
S8 S 0.61912(12) 0.56688(6) 0.10382(18) 0.0235(4) Uani 1 1 d . . . . .
C11 C 0.1824(5) 0.70632(19) 0.4308(6) 0.0187(14) Uani 1 1 d . . . . .
N12 N 0.2353(4) 0.73672(15) 0.3621(5) 0.0127(11) Uani 1 1 d . . . . .
C13 C 0.1673(5) 0.77112(18) 0.3124(6) 0.0162(12) Uani 1 1 d . . . . .
C14 C 0.0611(5) 0.7668(2) 0.3487(6) 0.0159(13) Uani 1 1 d . . . . .
C15 C -0.0179(5) 0.7985(2) 0.3127(7) 0.0231(15) Uani 1 1 d . . . . .
H15 H -0.089790 0.795729 0.338972 0.028 Uiso 1 1 calc R U . . .
C16 C 0.0135(5) 0.8341(2) 0.2373(6) 0.0203(14) Uani 1 1 d . . . . .
H16 H -0.037481 0.856568 0.211895 0.024 Uiso 1 1 calc R U . . .
C17 C 0.1193(5) 0.8376(2) 0.1977(6) 0.0211(14) Uani 1 1 d . . . . .
H17 H 0.137974 0.861653 0.143331 0.025 Uiso 1 1 calc R U . . .
C18 C 0.1976(5) 0.8068(2) 0.2360(6) 0.0192(14) Uani 1 1 d . . . . .
H18 H 0.269635 0.810008 0.210638 0.023 Uiso 1 1 calc R U . . .
B19 B 0.3597(5) 0.7428(2) 0.3636(7) 0.0151(15) Uani 1 1 d . . . . .
H19A H 0.390492 0.722759 0.426635 0.018 Uiso 1 1 calc R U . . .
H19B H 0.377330 0.775656 0.382893 0.018 Uiso 1 1 calc R U . . .
N20 N 0.4114(4) 0.72967(16) 0.2410(5) 0.0144(11) Uani 1 1 d . . . . .
C21 C 0.3854(5) 0.69261(19) 0.1745(6) 0.0139(12) Uani 1 1 d . . . . .
C22 C 0.4893(5) 0.7581(2) 0.1856(6) 0.0169(14) Uani 1 1 d . . . . .
C23 C 0.5186(5) 0.7426(2) 0.0727(6) 0.0187(14) Uani 1 1 d . . . . .
C24 C 0.5934(5) 0.7672(2) 0.0053(7) 0.0242(16) Uani 1 1 d . . . . .
H24 H 0.612297 0.756931 -0.072345 0.029 Uiso 1 1 calc R U . . .
C25 C 0.6395(6) 0.8068(3) 0.0537(8) 0.0318(18) Uani 1 1 d . . . . .
H25 H 0.690400 0.823904 0.008603 0.038 Uiso 1 1 calc R U . . .
C26 C 0.6127(6) 0.8216(2) 0.1660(8) 0.0316(18) Uani 1 1 d . . . . .
H26 H 0.647012 0.848454 0.197826 0.038 Uiso 1 1 calc R U . . .
C27 C 0.5364(5) 0.7983(2) 0.2348(7) 0.0241(15) Uani 1 1 d . . . . .
H27 H 0.517022 0.809173 0.311672 0.029 Uiso 1 1 calc R U . . .
C31 C 0.5160(5) 0.5764(2) 0.5704(6) 0.0175(14) Uani 1 1 d . . . . .
N32 N 0.5834(4) 0.60287(17) 0.5045(5) 0.0163(11) Uani 1 1 d . . . . .
C33 C 0.6889(4) 0.60096(19) 0.5486(6) 0.0169(13) Uani 1 1 d . . . . .
C34 C 0.7002(5) 0.5722(2) 0.6490(6) 0.0173(14) Uani 1 1 d . . . . .
C35 C 0.7964(5) 0.5673(2) 0.7084(7) 0.0231(15) Uani 1 1 d . . . . .
H35 H 0.802508 0.548081 0.776966 0.028 Uiso 1 1 calc R U . . .
C36 C 0.8845(5) 0.5918(2) 0.6636(7) 0.0244(16) Uani 1 1 d . . . . .
H36 H 0.951403 0.589800 0.703204 0.029 Uiso 1 1 calc R U . . .
C37 C 0.8751(5) 0.6192(2) 0.5618(7) 0.0239(16) Uani 1 1 d . . . . .
H37 H 0.936422 0.634508 0.530862 0.029 Uiso 1 1 calc R U . . .
C38 C 0.7775(5) 0.6244(2) 0.5047(7) 0.0192(14) Uani 1 1 d . . . . .
H38 H 0.771469 0.643761 0.436427 0.023 Uiso 1 1 calc R U . . .
B39 B 0.5494(5) 0.6391(2) 0.4064(7) 0.0160(15) Uani 1 1 d . . . . .
H39A H 0.470764 0.642739 0.407466 0.019 Uiso 1 1 calc R U . . .
H39B H 0.581734 0.669796 0.424683 0.019 Uiso 1 1 calc R U . . .
N40 N 0.5857(4) 0.62308(17) 0.2799(5) 0.0151(11) Uani 1 1 d . . . . .
C41 C 0.5454(5) 0.5843(2) 0.2279(6) 0.0174(14) Uani 1 1 d . . . . .
C42 C 0.6714(5) 0.6427(2) 0.2155(6) 0.0190(13) Uani 1 1 d . . . . .
C43 C 0.7027(5) 0.6153(2) 0.1186(7) 0.0224(14) Uani 1 1 d . . . . .
C44 C 0.7874(5) 0.6284(3) 0.0441(7) 0.0255(16) Uani 1 1 d . . . . .
H44 H 0.809047 0.609240 -0.020660 0.031 Uiso 1 1 calc R U . . .
C45 C 0.8382(6) 0.6701(2) 0.0683(7) 0.0299(16) Uani 1 1 d . . . . .
H45 H 0.896096 0.679868 0.019517 0.036 Uiso 1 1 calc R U . . .
C46 C 0.8065(5) 0.6980(3) 0.1622(7) 0.0299(18) Uani 1 1 d . . . . .
H46 H 0.842924 0.726619 0.175748 0.036 Uiso 1 1 calc R U . . .
C47 C 0.7224(5) 0.6856(2) 0.2380(7) 0.0225(15) Uani 1 1 d . . . . .
H47 H 0.700809 0.705175 0.301783 0.027 Uiso 1 1 calc R U . . .
Cl1 Cl 0.1321(3) 0.51600(17) -0.0265(4) 0.130(2) Uani 1 1 d . . . . .
Cl2 Cl 0.3203(3) 0.55592(13) -0.1256(4) 0.1151(16) Uani 1 1 d . . . . .
C101 C 0.2453(7) 0.5491(3) 0.0027(8) 0.042(2) Uani 1 1 d . . . . .
H10A H 0.223804 0.580185 0.033268 0.051 Uiso 1 1 calc R U . . .
H10B H 0.288910 0.533542 0.064483 0.051 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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 P1 2.2081(15) . ?
Ru1 S5 2.3276(18) . ?
Ru1 S7 2.3672(16) . ?
Ru1 S3 2.4060(17) . ?
Ru1 S1 2.4186(16) . ?
P1 O5 1.591(4) . ?
P1 O1 1.595(5) . ?
P1 O3 1.605(5) . ?
O1 C2 1.450(7) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
O3 C4 1.438(9) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
O5 C6 1.452(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
S1 C11 1.711(6) . ?
S2 C11 1.727(6) . ?
S2 C14 1.735(6) . ?
S3 C21 1.708(6) . ?
S4 C23 1.736(6) . ?
S4 C21 1.739(7) . ?
S5 C31 1.685(6) . ?
S6 C34 1.734(6) . ?
S6 C31 1.739(7) . ?
S7 C41 1.675(6) . ?
S8 C41 1.744(7) . ?
S8 C43 1.744(6) . ?
C11 N12 1.338(8) . ?
N12 C13 1.416(7) . ?
N12 B19 1.567(7) . ?
C13 C18 1.387(9) . ?
C13 C14 1.396(9) . ?
C14 C15 1.403(8) . ?
C15 C16 1.382(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.400(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(9) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
B19 N20 1.567(9) . ?
B19 H19A 0.9900 . ?
B19 H19B 0.9900 . ?
N20 C21 1.338(8) . ?
N20 C22 1.414(8) . ?
C22 C23 1.393(10) . ?
C22 C27 1.407(9) . ?
C23 C24 1.394(9) . ?
C24 C25 1.383(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.373(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.399(9) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C31 N32 1.354(8) . ?
N32 C33 1.411(7) . ?
N32 B39 1.571(9) . ?
C33 C38 1.386(8) . ?
C33 C34 1.403(9) . ?
C34 C35 1.384(9) . ?
C35 C36 1.400(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.391(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.387(9) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
B39 N40 1.560(9) . ?
B39 H39A 0.9900 . ?
B39 H39B 0.9900 . ?
N40 C41 1.353(8) . ?
N40 C42 1.411(8) . ?
C42 C43 1.398(10) . ?
C42 C47 1.406(9) . ?
C43 C44 1.402(9) . ?
C44 C45 1.382(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.381(11) . ?
C45 H45 0.9500 . ?
C46 C47 1.399(10) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
Cl1 C101 1.735(9) . ?
Cl2 C101 1.731(9) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?

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
P1 Ru1 S5 92.74(6) . . ?
P1 Ru1 S7 88.14(6) . . ?
S5 Ru1 S7 90.32(6) . . ?
P1 Ru1 S3 89.19(6) . . ?
S5 Ru1 S3 176.80(6) . . ?
S7 Ru1 S3 87.18(6) . . ?
P1 Ru1 S1 89.91(6) . . ?
S5 Ru1 S1 86.65(6) . . ?
S7 Ru1 S1 176.32(6) . . ?
S3 Ru1 S1 95.91(6) . . ?
O5 P1 O1 99.7(3) . . ?
O5 P1 O3 104.2(2) . . ?
O1 P1 O3 97.6(3) . . ?
O5 P1 Ru1 111.07(16) . . ?
O1 P1 Ru1 119.65(18) . . ?
O3 P1 Ru1 121.44(19) . . ?
C2 O1 P1 121.9(5) . . ?
O1 C2 H2A 109.5 . . ?
O1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 O3 P1 119.6(4) . . ?
O3 C4 H4A 109.5 . . ?
O3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
O3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 O5 P1 121.8(4) . . ?
O5 C6 H6A 109.5 . . ?
O5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
O5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C11 S1 Ru1 111.1(2) . . ?
C11 S2 C14 91.5(3) . . ?
C21 S3 Ru1 111.3(2) . . ?
C23 S4 C21 90.9(3) . . ?
C31 S5 Ru1 105.6(2) . . ?
C34 S6 C31 90.7(3) . . ?
C41 S7 Ru1 105.0(2) . . ?
C41 S8 C43 90.8(3) . . ?
N12 C11 S1 129.4(4) . . ?
N12 C11 S2 112.9(4) . . ?
S1 C11 S2 117.7(4) . . ?
C11 N12 C13 112.5(5) . . ?
C11 N12 B19 123.9(5) . . ?
C13 N12 B19 121.5(5) . . ?
C18 C13 C14 120.4(5) . . ?
C18 C13 N12 126.4(6) . . ?
C14 C13 N12 113.2(5) . . ?
C13 C14 C15 121.9(6) . . ?
C13 C14 S2 109.8(4) . . ?
C15 C14 S2 128.3(5) . . ?
C16 C15 C14 117.0(6) . . ?
C16 C15 H15 121.5 . . ?
C14 C15 H15 121.5 . . ?
C15 C16 C17 121.1(6) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C18 C17 C16 121.6(6) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C13 117.9(6) . . ?
C17 C18 H18 121.0 . . ?
C13 C18 H18 121.0 . . ?
N12 B19 N20 112.0(5) . . ?
N12 B19 H19A 109.2 . . ?
N20 B19 H19A 109.2 . . ?
N12 B19 H19B 109.2 . . ?
N20 B19 H19B 109.2 . . ?
H19A B19 H19B 107.9 . . ?
C21 N20 C22 112.1(5) . . ?
C21 N20 B19 125.5(5) . . ?
C22 N20 B19 122.3(5) . . ?
N20 C21 S3 130.4(5) . . ?
N20 C21 S4 113.2(4) . . ?
S3 C21 S4 116.3(4) . . ?
C23 C22 C27 120.5(6) . . ?
C23 C22 N20 113.6(5) . . ?
C27 C22 N20 125.9(6) . . ?
C22 C23 C24 120.7(6) . . ?
C22 C23 S4 110.1(5) . . ?
C24 C23 S4 129.1(6) . . ?
C25 C24 C23 118.7(7) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C26 C25 C24 120.9(7) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 121.8(7) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C26 C27 C22 117.4(7) . . ?
C26 C27 H27 121.3 . . ?
C22 C27 H27 121.3 . . ?
N32 C31 S5 129.3(5) . . ?
N32 C31 S6 113.6(4) . . ?
S5 C31 S6 117.1(4) . . ?
C31 N32 C33 111.6(5) . . ?
C31 N32 B39 125.8(5) . . ?
C33 N32 B39 121.7(5) . . ?
C38 C33 C34 119.3(6) . . ?
C38 C33 N32 127.2(6) . . ?
C34 C33 N32 113.5(5) . . ?
C35 C34 C33 122.4(6) . . ?
C35 C34 S6 127.1(5) . . ?
C33 C34 S6 110.5(4) . . ?
C34 C35 C36 117.4(7) . . ?
C34 C35 H35 121.3 . . ?
C36 C35 H35 121.3 . . ?
C37 C36 C35 120.8(6) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C38 C37 C36 121.0(6) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C33 C38 C37 119.2(6) . . ?
C33 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
N40 B39 N32 111.5(5) . . ?
N40 B39 H39A 109.3 . . ?
N32 B39 H39A 109.3 . . ?
N40 B39 H39B 109.3 . . ?
N32 B39 H39B 109.3 . . ?
H39A B39 H39B 108.0 . . ?
C41 N40 C42 112.9(6) . . ?
C41 N40 B39 121.7(5) . . ?
C42 N40 B39 124.8(5) . . ?
N40 C41 S7 126.8(5) . . ?
N40 C41 S8 112.5(5) . . ?
S7 C41 S8 120.7(4) . . ?
C43 C42 C47 120.2(6) . . ?
C43 C42 N40 112.9(5) . . ?
C47 C42 N40 126.9(6) . . ?
C42 C43 C44 121.8(6) . . ?
C42 C43 S8 110.7(5) . . ?
C44 C43 S8 127.5(6) . . ?
C45 C44 C43 117.5(7) . . ?
C45 C44 H44 121.3 . . ?
C43 C44 H44 121.3 . . ?
C46 C45 C44 121.2(7) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C45 C46 C47 122.3(7) . . ?
C45 C46 H46 118.9 . . ?
C47 C46 H46 118.9 . . ?
C46 C47 C42 117.0(7) . . ?
C46 C47 H47 121.5 . . ?
C42 C47 H47 121.5 . . ?
Cl2 C101 Cl1 110.3(5) . . ?
Cl2 C101 H10A 109.6 . . ?
Cl1 C101 H10A 109.6 . . ?
Cl2 C101 H10B 109.6 . . ?
Cl1 C101 H10B 109.6 . . ?
H10A C101 H10B 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 P1 O1 C2 162.6(5) . . . . ?
O3 P1 O1 C2 56.7(5) . . . . ?
Ru1 P1 O1 C2 -76.3(5) . . . . ?
O5 P1 O3 C4 71.0(5) . . . . ?
O1 P1 O3 C4 173.0(5) . . . . ?
Ru1 P1 O3 C4 -55.2(5) . . . . ?
O1 P1 O5 C6 -54.6(6) . . . . ?
O3 P1 O5 C6 45.9(6) . . . . ?
Ru1 P1 O5 C6 178.3(5) . . . . ?
Ru1 S1 C11 N12 -52.1(7) . . . . ?
Ru1 S1 C11 S2 129.1(3) . . . . ?
C14 S2 C11 N12 -0.4(5) . . . . ?
C14 S2 C11 S1 178.6(4) . . . . ?
S1 C11 N12 C13 -179.6(5) . . . . ?
S2 C11 N12 C13 -0.8(7) . . . . ?
S1 C11 N12 B19 -15.6(10) . . . . ?
S2 C11 N12 B19 163.2(5) . . . . ?
C11 N12 C13 C18 -178.7(6) . . . . ?
B19 N12 C13 C18 16.9(10) . . . . ?
C11 N12 C13 C14 2.0(8) . . . . ?
B19 N12 C13 C14 -162.5(6) . . . . ?
C18 C13 C14 C15 -1.8(10) . . . . ?
N12 C13 C14 C15 177.6(6) . . . . ?
C18 C13 C14 S2 178.4(5) . . . . ?
N12 C13 C14 S2 -2.2(7) . . . . ?
C11 S2 C14 C13 1.5(5) . . . . ?
C11 S2 C14 C15 -178.3(6) . . . . ?
C13 C14 C15 C16 1.2(10) . . . . ?
S2 C14 C15 C16 -179.0(5) . . . . ?
C14 C15 C16 C17 0.9(10) . . . . ?
C15 C16 C17 C18 -2.6(11) . . . . ?
C16 C17 C18 C13 2.0(10) . . . . ?
C14 C13 C18 C17 0.1(10) . . . . ?
N12 C13 C18 C17 -179.2(6) . . . . ?
C11 N12 B19 N20 116.7(6) . . . . ?
C13 N12 B19 N20 -80.7(7) . . . . ?
N12 B19 N20 C21 -42.9(8) . . . . ?
N12 B19 N20 C22 134.0(5) . . . . ?
C22 N20 C21 S3 -179.5(5) . . . . ?
B19 N20 C21 S3 -2.3(9) . . . . ?
C22 N20 C21 S4 -2.0(6) . . . . ?
B19 N20 C21 S4 175.1(4) . . . . ?
Ru1 S3 C21 N20 -57.0(6) . . . . ?
Ru1 S3 C21 S4 125.6(3) . . . . ?
C23 S4 C21 N20 0.8(5) . . . . ?
C23 S4 C21 S3 178.7(4) . . . . ?
C21 N20 C22 C23 2.5(7) . . . . ?
B19 N20 C22 C23 -174.7(5) . . . . ?
C21 N20 C22 C27 -177.1(6) . . . . ?
B19 N20 C22 C27 5.6(9) . . . . ?
C27 C22 C23 C24 -1.4(9) . . . . ?
N20 C22 C23 C24 179.0(6) . . . . ?
C27 C22 C23 S4 177.8(5) . . . . ?
N20 C22 C23 S4 -1.8(6) . . . . ?
C21 S4 C23 C22 0.6(5) . . . . ?
C21 S4 C23 C24 179.7(6) . . . . ?
C22 C23 C24 C25 1.3(10) . . . . ?
S4 C23 C24 C25 -177.8(6) . . . . ?
C23 C24 C25 C26 0.2(11) . . . . ?
C24 C25 C26 C27 -1.6(12) . . . . ?
C25 C26 C27 C22 1.5(11) . . . . ?
C23 C22 C27 C26 0.0(10) . . . . ?
N20 C22 C27 C26 179.6(6) . . . . ?
Ru1 S5 C31 N32 6.4(7) . . . . ?
Ru1 S5 C31 S6 -175.4(3) . . . . ?
C34 S6 C31 N32 1.4(5) . . . . ?
C34 S6 C31 S5 -177.1(4) . . . . ?
S5 C31 N32 C33 177.0(5) . . . . ?
S6 C31 N32 C33 -1.3(7) . . . . ?
S5 C31 N32 B39 8.1(10) . . . . ?
S6 C31 N32 B39 -170.2(5) . . . . ?
C31 N32 C33 C38 -178.6(6) . . . . ?
B39 N32 C33 C38 -9.2(10) . . . . ?
C31 N32 C33 C34 0.4(7) . . . . ?
B39 N32 C33 C34 169.8(5) . . . . ?
C38 C33 C34 C35 1.9(9) . . . . ?
N32 C33 C34 C35 -177.2(6) . . . . ?
C38 C33 C34 S6 179.7(5) . . . . ?
N32 C33 C34 S6 0.7(7) . . . . ?
C31 S6 C34 C35 176.6(6) . . . . ?
C31 S6 C34 C33 -1.1(5) . . . . ?
C33 C34 C35 C36 -0.9(10) . . . . ?
S6 C34 C35 C36 -178.4(5) . . . . ?
C34 C35 C36 C37 -1.3(10) . . . . ?
C35 C36 C37 C38 2.6(10) . . . . ?
C34 C33 C38 C37 -0.6(9) . . . . ?
N32 C33 C38 C37 178.3(6) . . . . ?
C36 C37 C38 C33 -1.6(10) . . . . ?
C31 N32 B39 N40 -113.5(6) . . . . ?
C33 N32 B39 N40 78.7(7) . . . . ?
N32 B39 N40 C41 65.3(7) . . . . ?
N32 B39 N40 C42 -105.8(6) . . . . ?
C42 N40 C41 S7 -172.6(5) . . . . ?
B39 N40 C41 S7 15.4(8) . . . . ?
C42 N40 C41 S8 5.5(6) . . . . ?
B39 N40 C41 S8 -166.5(4) . . . . ?
Ru1 S7 C41 N40 20.2(6) . . . . ?
Ru1 S7 C41 S8 -157.8(3) . . . . ?
C43 S8 C41 N40 -2.9(5) . . . . ?
C43 S8 C41 S7 175.3(4) . . . . ?
C41 N40 C42 C43 -5.9(7) . . . . ?
B39 N40 C42 C43 165.8(5) . . . . ?
C41 N40 C42 C47 172.3(6) . . . . ?
B39 N40 C42 C47 -15.9(9) . . . . ?
C47 C42 C43 C44 2.5(10) . . . . ?
N40 C42 C43 C44 -179.2(6) . . . . ?
C47 C42 C43 S8 -174.8(5) . . . . ?
N40 C42 C43 S8 3.6(7) . . . . ?
C41 S8 C43 C42 -0.4(5) . . . . ?
C41 S8 C43 C44 -177.5(6) . . . . ?
C42 C43 C44 C45 -1.3(10) . . . . ?
S8 C43 C44 C45 175.5(5) . . . . ?
C43 C44 C45 C46 -0.2(10) . . . . ?
C44 C45 C46 C47 0.5(11) . . . . ?
C45 C46 C47 C42 0.6(10) . . . . ?
C43 C42 C47 C46 -2.1(9) . . . . ?
N40 C42 C47 C46 179.8(6) . . . . ?

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR SGGJ4                                                  #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
# start Validation Reply Form
_vrf_PLAT910_SGGJ4               
;
PROBLEM: _Missing # of FCF Reflection(s) Below Theta(Min). 12 Note  
RESPONSE: the remaining B-type alert is due to some missing reflections 
at low theta angles and can not be removed.
 
;
# end Validation Reply Form

####################################################################### 
# 
# 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_NEWRU
_database_code_depnum_ccdc_archive 'CCDC 1875698'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;Institut des Sciences Chimiques  de Renne
France
;
_audit_update_record             
;
2019-01-14 deposited with the CCDC.	2019-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H35 B2 N4 O3 P Ru S8'
_chemical_formula_sum            'C46 H35 B2 N4 O3 P Ru S8'
_chemical_formula_weight         1101.92

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   12.4288(13)
_cell_length_b                   19.548(2)
_cell_length_c                   20.620(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.085(3)
_cell_angle_gamma                90
_cell_volume                     4788.6(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8175
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      22.26

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_F_000             2240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.756
_shelx_estimated_absorpt_T_min   0.864
_shelx_estimated_absorpt_T_max   0.895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6310
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'



_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54993
_diffrn_reflns_av_unetI/netI     0.0913
_diffrn_reflns_av_R_equivalents  0.1140
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.067
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8448
_reflns_number_gt                4569
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'



_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0317P)²+5.5116P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8448
_refine_ls_number_parameters     678
_refine_ls_number_restraints     337
_refine_ls_R_factor_all          0.1339
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1221
_refine_ls_wR_factor_gt          0.0825
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.52900(4) 0.75182(3) 0.35183(2) 0.03643(15) Uani 1 1 d . . . . .
C1 C 0.2189(6) 0.5960(4) 0.4843(4) 0.089(3) Uani 1 1 d . . . . .
H1 H 0.1599 0.6080 0.4465 0.107 Uiso 1 1 calc R U . . .
C2 C 0.1993(8) 0.5763(6) 0.5445(5) 0.124(4) Uani 1 1 d . . . . .
H2 H 0.1257 0.5744 0.5468 0.148 Uiso 1 1 calc R U . . .
C3 C 0.2859(10) 0.5597(6) 0.6006(5) 0.123(4) Uani 1 1 d . . . . .
H3 H 0.2697 0.5473 0.6403 0.148 Uiso 1 1 calc R U . . .
C4 C 0.3955(8) 0.5607(4) 0.6000(4) 0.089(3) Uani 1 1 d . . . . .
H4 H 0.4538 0.5485 0.6382 0.107 Uiso 1 1 calc R U . . .
C5 C 0.4165(6) 0.5805(3) 0.5403(3) 0.0617(19) Uani 1 1 d . . . . .
C6 C 0.3289(6) 0.5973(3) 0.4824(3) 0.0575(18) Uani 1 1 d . . . . .
C7 C 0.4781(5) 0.6170(3) 0.4417(3) 0.0454(16) Uani 1 1 d . . . . .
C8 C 0.3166(5) 0.5297(4) 0.2852(3) 0.0499(17) Uani 1 1 d . . . . .
C9 C 0.2777(5) 0.4794(4) 0.3204(3) 0.0629(19) Uani 1 1 d . . . . .
H9 H 0.2548 0.4905 0.3581 0.075 Uiso 1 1 calc R U . . .
C10 C 0.2739(6) 0.4132(4) 0.2983(4) 0.075(2) Uani 1 1 d . . . . .
H10 H 0.2472 0.3793 0.3212 0.090 Uiso 1 1 calc R U . . .
C11 C 0.3086(6) 0.3955(4) 0.2427(5) 0.081(2) Uani 1 1 d . . . . .
H11 H 0.3044 0.3501 0.2285 0.097 Uiso 1 1 calc R U . . .
C12 C 0.3493(6) 0.4442(5) 0.2084(4) 0.074(2) Uani 1 1 d . . . . .
H12 H 0.3746 0.4324 0.1717 0.089 Uiso 1 1 calc R U . . .
C13 C 0.3519(5) 0.5111(4) 0.2294(3) 0.0567(18) Uani 1 1 d . . . . .
C14 C 0.3619(5) 0.6356(3) 0.2536(3) 0.0504(17) Uani 1 1 d . . . . .
C15 C 0.4682(5) 0.7620(3) 0.5671(3) 0.0467(16) Uani 1 1 d . . . . .
C16 C 0.3641(5) 0.7468(3) 0.5749(3) 0.0596(18) Uani 1 1 d . . . . .
H16 H 0.3006 0.7433 0.5375 0.071 Uiso 1 1 calc R U . . .
C17 C 0.3571(7) 0.7369(4) 0.6404(4) 0.087(3) Uani 1 1 d . . . . .
H17 H 0.2881 0.7261 0.6468 0.104 Uiso 1 1 calc R U . . .
C18 C 0.4505(8) 0.7427(5) 0.6956(4) 0.100(3) Uani 1 1 d . . . . .
H18 H 0.4432 0.7373 0.7389 0.120 Uiso 1 1 calc R U . . .
C19 C 0.5543(7) 0.7563(4) 0.6884(3) 0.075(2) Uani 1 1 d . . . . .
H19 H 0.6173 0.7604 0.7261 0.090 Uiso 1 1 calc R U . . .
C20 C 0.5629(5) 0.7638(3) 0.6228(3) 0.0527(17) Uani 1 1 d . . . . .
C21 C 0.6035(5) 0.7778(3) 0.5142(3) 0.0392(14) Uani 1 1 d . . . . .
C22 C 0.3103(5) 0.9084(3) 0.5075(3) 0.0434(15) Uani 1 1 d . . . . .
H22 H 0.3074 0.8640 0.5232 0.052 Uiso 1 1 calc R U . . .
C23 C 0.2633(5) 0.9618(4) 0.5334(3) 0.0519(17) Uani 1 1 d . . . . .
H23 H 0.2255 0.9529 0.5654 0.062 Uiso 1 1 calc R U . . .
C24 C 0.2714(5) 1.0276(4) 0.5129(3) 0.0573(18) Uani 1 1 d . . . . .
H24 H 0.2418 1.0631 0.5324 0.069 Uiso 1 1 calc R U . . .
C25 C 0.3227(5) 1.0417(3) 0.4639(3) 0.0514(17) Uani 1 1 d . . . . .
H25 H 0.3268 1.0863 0.4492 0.062 Uiso 1 1 calc R U . . .
C26 C 0.3680(4) 0.9883(3) 0.4371(3) 0.0390(14) Uani 1 1 d . . . . .
C27 C 0.3621(4) 0.9216(3) 0.4577(3) 0.0361(14) Uani 1 1 d . . . . .
C28 C 0.4498(4) 0.9035(3) 0.3762(3) 0.0408(15) Uani 1 1 d . . . . .
C29 C 0.7595(5) 0.6203(3) 0.2776(3) 0.0565(17) Uani 1 1 d D U . . .
C32 C 0.9447(7) 0.5465(4) 0.2750(5) 0.097(3) Uani 1 1 d D U . . .
H32 H 1.0156 0.5332 0.2732 0.116 Uiso 0.25(2) 1 calc R U P A 3
H32' H 1.0064 0.5207 0.2729 0.116 Uiso 0.75(2) 1 calc R U P A 4
C30 C 0.842(3) 0.615(2) 0.3402(16) 0.087(7) Uani 0.25(2) 1 d D U P A 3
H30 H 0.8384 0.6361 0.3798 0.104 Uiso 0.25(2) 1 calc R U P A 3
C31 C 0.930(5) 0.572(3) 0.3354(19) 0.095(7) Uani 0.25(2) 1 d D U P A 3
H31 H 0.9830 0.5591 0.3757 0.114 Uiso 0.25(2) 1 calc R U P A 3
C33 C 0.853(2) 0.542(2) 0.2187(15) 0.084(6) Uani 0.25(2) 1 d D U P A 3
H33 H 0.8459 0.5100 0.1841 0.101 Uiso 0.25(2) 1 calc R U P A 3
C34 C 0.771(3) 0.591(2) 0.2194(15) 0.075(6) Uani 0.25(2) 1 d D U P A 3
H34 H 0.7214 0.6040 0.1780 0.090 Uiso 0.25(2) 1 calc R U P A 3
C30' C 0.8197(12) 0.5848(8) 0.3344(6) 0.090(4) Uani 0.75(2) 1 d D U P A 4
H30' H 0.7967 0.5856 0.3735 0.107 Uiso 0.75(2) 1 calc R U P A 4
C31' C 0.9156(16) 0.5475(9) 0.3334(8) 0.103(5) Uani 0.75(2) 1 d D U P A 4
H31' H 0.9579 0.5241 0.3717 0.123 Uiso 0.75(2) 1 calc R U P A 4
C33' C 0.8855(11) 0.5827(8) 0.2193(6) 0.082(4) Uani 0.75(2) 1 d D U P A 4
H33' H 0.9078 0.5821 0.1800 0.098 Uiso 0.75(2) 1 calc R U P A 4
C34' C 0.7928(11) 0.6199(7) 0.2213(6) 0.069(3) Uani 0.75(2) 1 d D U P A 4
H34' H 0.7530 0.6450 0.1835 0.083 Uiso 0.75(2) 1 calc R U P A 4
C35 C 0.5684(6) 0.7894(4) 0.1728(3) 0.0579(19) Uani 1 1 d . . . . .
C36 C 0.5301(6) 0.7377(4) 0.1277(4) 0.071(2) Uani 1 1 d . . . . .
H36 H 0.5587 0.6937 0.1373 0.085 Uiso 1 1 calc R U . . .
C37 C 0.4479(6) 0.7515(5) 0.0672(4) 0.087(2) Uani 1 1 d . . . . .
H37 H 0.4210 0.7166 0.0359 0.104 Uiso 1 1 calc R U . . .
C38 C 0.4069(7) 0.8157(6) 0.0538(4) 0.093(3) Uani 1 1 d . . . . .
H38 H 0.3519 0.8250 0.0131 0.112 Uiso 1 1 calc R U . . .
C39 C 0.4456(7) 0.8668(5) 0.0993(5) 0.091(3) Uani 1 1 d . . . . .
H39 H 0.4164 0.9107 0.0900 0.109 Uiso 1 1 calc R U . . .
C40 C 0.5290(7) 0.8536(5) 0.1598(4) 0.076(2) Uani 1 1 d . . . . .
H40 H 0.5570 0.8886 0.1907 0.092 Uiso 1 1 calc R U . . .
C41 C 0.8407(15) 0.8101(8) 0.3579(16) 0.070(4) Uani 0.577(18) 1 d D U P B 1
C42 C 0.8050(17) 0.8736(9) 0.3272(9) 0.084(4) Uani 0.577(18) 1 d D U P B 1
H42 H 0.7405 0.8761 0.2903 0.101 Uiso 0.577(18) 1 calc R U P B 1
C43 C 0.8657(16) 0.9333(11) 0.3516(10) 0.096(5) Uani 0.577(18) 1 d D U P B 1
H43 H 0.8400 0.9756 0.3326 0.116 Uiso 0.577(18) 1 calc R U P B 1
C44 C 0.9662(17) 0.9284(11) 0.4054(10) 0.102(5) Uani 0.577(18) 1 d D U P B 1
H44 H 1.0065 0.9677 0.4227 0.122 Uiso 0.577(18) 1 calc R U P B 1
C45 C 1.0050(17) 0.8649(10) 0.4324(10) 0.107(5) Uani 0.577(18) 1 d D U P B 1
H45 H 1.0720 0.8611 0.4673 0.128 Uiso 0.577(18) 1 calc R U P B 1
C46 C 0.9426(13) 0.8078(11) 0.4067(8) 0.090(4) Uani 0.577(18) 1 d D U P B 1
H46 H 0.9713 0.7652 0.4234 0.108 Uiso 0.577(18) 1 calc R U P B 1
C41' C 0.861(2) 0.8013(11) 0.362(2) 0.077(5) Uani 0.423(18) 1 d D U P B 2
C42' C 0.817(2) 0.8659(13) 0.3554(13) 0.081(5) Uani 0.423(18) 1 d D U P B 2
H42' H 0.7402 0.8743 0.3363 0.097 Uiso 0.423(18) 1 calc R U P B 2
C43' C 0.894(2) 0.9185(15) 0.3797(13) 0.091(5) Uani 0.423(18) 1 d D U P B 2
H43' H 0.8744 0.9645 0.3768 0.109 Uiso 0.423(18) 1 calc R U P B 2
C44' C 1.003(2) 0.8965(16) 0.4079(15) 0.099(5) Uani 0.423(18) 1 d D U P B 2
H44' H 1.0549 0.9301 0.4276 0.119 Uiso 0.423(18) 1 calc R U P B 2
C45' C 1.0436(19) 0.8309(14) 0.4108(12) 0.103(6) Uani 0.423(18) 1 d D U P B 2
H45' H 1.1204 0.8227 0.4284 0.124 Uiso 0.423(18) 1 calc R U P B 2
C46' C 0.9687(17) 0.7762(14) 0.3869(12) 0.094(5) Uani 0.423(18) 1 d D U P B 2
H46' H 0.9889 0.7303 0.3880 0.113 Uiso 0.423(18) 1 calc R U P B 2
N1 N 0.3653(4) 0.6166(2) 0.4263(2) 0.0457(13) Uani 1 1 d . . . . .
N2 N 0.3221(4) 0.6002(3) 0.2973(2) 0.0476(13) Uani 1 1 d . . . . .
N3 N 0.4921(4) 0.7741(2) 0.5054(2) 0.0369(11) Uani 1 1 d . . . . .
N4 N 0.4098(3) 0.8736(2) 0.4237(2) 0.0358(11) Uani 1 1 d . . . . .
O1 O 0.6633(3) 0.6565(2) 0.2780(2) 0.0628(12) Uani 1 1 d . . . . .
O2 O 0.6578(3) 0.7765(2) 0.2326(2) 0.0600(12) Uani 1 1 d . . . . .
O3 O 0.7869(3) 0.7460(3) 0.3385(2) 0.0734(14) Uani 1 1 d D . . . .
B1 B 0.2785(6) 0.6327(4) 0.3546(3) 0.055(2) Uani 1 1 d . . . . .
H1A H 0.2053 0.6139 0.3525 0.066 Uiso 1 1 calc R U . . .
H1B H 0.2706 0.6818 0.3481 0.066 Uiso 1 1 calc R U . . .
B2 B 0.4050(5) 0.7953(3) 0.4372(3) 0.0417(18) Uani 1 1 d . . . . .
H2A H 0.3299 0.7833 0.4385 0.050 Uiso 1 1 calc R U . . .
H2B H 0.4201 0.7702 0.4003 0.050 Uiso 1 1 calc R U . . .
P1 P 0.65574(12) 0.73480(9) 0.29931(7) 0.0454(4) Uani 1 1 d . . . . .
S1 S 0.39413(15) 0.58352(10) 0.19504(8) 0.0656(5) Uani 1 1 d . . . . .
S2 S 0.54346(14) 0.59160(9) 0.52454(8) 0.0559(5) Uani 1 1 d . . . . .
S3 S 0.68380(13) 0.77310(8) 0.59838(7) 0.0503(4) Uani 1 1 d . . . . .
S4 S 0.43498(13) 0.99175(8) 0.37459(8) 0.0501(4) Uani 1 1 d . . . . .
S5 S 0.66671(12) 0.78511(8) 0.45261(7) 0.0422(4) Uani 1 1 d . . . . .
S6 S 0.50376(12) 0.86674(8) 0.31945(7) 0.0465(4) Uani 1 1 d . . . . .
S7 S 0.38186(13) 0.72150(9) 0.25050(7) 0.0520(5) Uani 1 1 d . . . . .
S8 S 0.56204(12) 0.63509(8) 0.39269(7) 0.0450(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P1 2.1832(16) . ?
Ru1 S6 2.3382(17) . ?
Ru1 S5 2.3625(14) . ?
Ru1 S7 2.4116(15) . ?
Ru1 S8 2.4254(17) . ?
C1 C6 1.380(9) . ?
C1 C2 1.388(10) . ?
C1 H1 0.9300 . ?
C2 C3 1.368(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.366(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.396(8) . ?
C5 S2 1.716(7) . ?
C6 N1 1.413(7) . ?
C7 N1 1.343(7) . ?
C7 S8 1.689(6) . ?
C7 S2 1.735(6) . ?
C8 C9 1.390(8) . ?
C8 C13 1.394(8) . ?
C8 N2 1.398(7) . ?
C9 C10 1.368(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.384(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.368(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.375(9) . ?
C12 H12 0.9300 . ?
C13 S1 1.732(7) . ?
C14 N2 1.341(7) . ?
C14 S7 1.701(7) . ?
C14 S1 1.715(6) . ?
C15 C16 1.382(8) . ?
C15 C20 1.383(8) . ?
C15 N3 1.408(6) . ?
C16 C17 1.393(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.371(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.367(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.396(8) . ?
C19 H19 0.9300 . ?
C20 S3 1.729(6) . ?
C21 N3 1.344(6) . ?
C21 S5 1.685(6) . ?
C21 S3 1.731(5) . ?
C22 C23 1.379(7) . ?
C22 C27 1.387(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.366(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.372(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.378(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.379(7) . ?
C26 S4 1.728(6) . ?
C27 N4 1.404(6) . ?
C28 N4 1.356(6) . ?
C28 S6 1.672(6) . ?
C28 S4 1.734(6) . ?
C29 C34' 1.342(10) . ?
C29 C30' 1.378(11) . ?
C29 C34 1.378(19) . ?
C29 O1 1.391(7) . ?
C29 C30 1.395(19) . ?
C32 C31' 1.356(12) . ?
C32 C33' 1.366(11) . ?
C32 C33 1.372(19) . ?
C32 C31 1.40(2) . ?
C32 H32 0.9300 . ?
C32 H32' 0.9300 . ?
C30 C31 1.41(2) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C33 C34 1.399(19) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C30' C31' 1.402(12) . ?
C30' H30' 0.9300 . ?
C31' H31' 0.9300 . ?
C33' C34' 1.374(11) . ?
C33' H33' 0.9300 . ?
C34' H34' 0.9300 . ?
C35 C40 1.346(9) . ?
C35 C36 1.360(9) . ?
C35 O2 1.419(7) . ?
C36 C37 1.388(9) . ?
C36 H36 0.9300 . ?
C37 C38 1.354(10) . ?
C37 H37 0.9300 . ?
C38 C39 1.359(10) . ?
C38 H38 0.9300 . ?
C39 C40 1.391(10) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C46 1.368(16) . ?
C41 C42 1.405(16) . ?
C41 O3 1.420(12) . ?
C42 C43 1.400(15) . ?
C42 H42 0.9300 . ?
C43 C44 1.409(16) . ?
C43 H43 0.9300 . ?
C44 C45 1.388(16) . ?
C44 H44 0.9300 . ?
C45 C46 1.374(15) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C41' C42' 1.367(18) . ?
C41' C46' 1.379(18) . ?
C41' O3 1.406(15) . ?
C42' C43' 1.400(17) . ?
C42' H42' 0.9300 . ?
C43' C44' 1.368(18) . ?
C43' H43' 0.9300 . ?
C44' C45' 1.375(18) . ?
C44' H44' 0.9300 . ?
C45' C46' 1.408(17) . ?
C45' H45' 0.9300 . ?
C46' H46' 0.9300 . ?
N1 B1 1.584(8) . ?
N2 B1 1.571(8) . ?
N3 B2 1.558(7) . ?
N4 B2 1.559(8) . ?
O1 P1 1.604(4) . ?
O2 P1 1.606(4) . ?
O3 P1 1.608(4) . ?
B1 H1A 0.9700 . ?
B1 H1B 0.9700 . ?
B2 H2A 0.9700 . ?
B2 H2B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 S6 93.48(6) . . ?
P1 Ru1 S5 92.09(5) . . ?
S6 Ru1 S5 89.33(6) . . ?
P1 Ru1 S7 90.39(6) . . ?
S6 Ru1 S7 89.13(6) . . ?
S5 Ru1 S7 177.15(6) . . ?
P1 Ru1 S8 87.46(6) . . ?
S6 Ru1 S8 176.30(5) . . ?
S5 Ru1 S8 87.05(5) . . ?
S7 Ru1 S8 94.45(6) . . ?
C6 C1 C2 117.8(8) . . ?
C6 C1 H1 121.1 . . ?
C2 C1 H1 121.1 . . ?
C3 C2 C1 121.4(9) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C4 C3 C2 121.9(8) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 117.4(8) . . ?
C3 C4 H4 121.3 . . ?
C5 C4 H4 121.3 . . ?
C4 C5 C6 121.4(7) . . ?
C4 C5 S2 128.8(6) . . ?
C6 C5 S2 109.8(5) . . ?
C1 C6 C5 120.1(6) . . ?
C1 C6 N1 125.9(6) . . ?
C5 C6 N1 114.0(6) . . ?
N1 C7 S8 130.2(4) . . ?
N1 C7 S2 112.7(4) . . ?
S8 C7 S2 117.1(3) . . ?
C9 C8 C13 119.3(7) . . ?
C9 C8 N2 127.6(7) . . ?
C13 C8 N2 113.1(6) . . ?
C10 C9 C8 118.6(7) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C9 C10 C11 121.6(8) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C12 C11 C10 120.4(8) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 118.5(7) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C12 C13 C8 121.6(7) . . ?
C12 C13 S1 129.0(6) . . ?
C8 C13 S1 109.4(5) . . ?
N2 C14 S7 128.5(5) . . ?
N2 C14 S1 112.0(5) . . ?
S7 C14 S1 119.5(4) . . ?
C16 C15 C20 120.4(5) . . ?
C16 C15 N3 126.4(6) . . ?
C20 C15 N3 113.1(5) . . ?
C15 C16 C17 118.1(6) . . ?
C15 C16 H16 121.0 . . ?
C17 C16 H16 121.0 . . ?
C18 C17 C16 120.9(7) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C19 C18 C17 121.5(7) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 118.0(7) . . ?
C18 C19 H19 121.0 . . ?
C20 C19 H19 121.0 . . ?
C15 C20 C19 120.9(6) . . ?
C15 C20 S3 111.2(4) . . ?
C19 C20 S3 127.9(5) . . ?
N3 C21 S5 126.3(4) . . ?
N3 C21 S3 113.6(4) . . ?
S5 C21 S3 120.1(3) . . ?
C23 C22 C27 119.1(6) . . ?
C23 C22 H22 120.4 . . ?
C27 C22 H22 120.4 . . ?
C24 C23 C22 121.0(6) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 120.7(6) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C26 118.5(6) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
C25 C26 C27 121.8(5) . . ?
C25 C26 S4 127.8(5) . . ?
C27 C26 S4 110.4(4) . . ?
C26 C27 C22 118.9(5) . . ?
C26 C27 N4 114.2(5) . . ?
C22 C27 N4 126.9(6) . . ?
N4 C28 S6 128.9(5) . . ?
N4 C28 S4 112.6(4) . . ?
S6 C28 S4 118.5(3) . . ?
C34' C29 C30' 120.3(10) . . ?
C34' C29 O1 119.4(7) . . ?
C30' C29 O1 120.3(8) . . ?
C34 C29 O1 121.8(17) . . ?
C34 C29 C30 123(3) . . ?
O1 C29 C30 116(2) . . ?
C31' C32 C33' 121.4(11) . . ?
C33 C32 C31 119(3) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C31' C32 H32' 119.3 . . ?
C33' C32 H32' 119.3 . . ?
C29 C30 C31 111(4) . . ?
C29 C30 H30 124.6 . . ?
C31 C30 H30 124.6 . . ?
C32 C31 C30 126(5) . . ?
C32 C31 H31 117.2 . . ?
C30 C31 H31 117.2 . . ?
C32 C33 C34 112(3) . . ?
C32 C33 H33 124.1 . . ?
C34 C33 H33 124.1 . . ?
C29 C34 C33 124(3) . . ?
C29 C34 H34 118.1 . . ?
C33 C34 H34 118.1 . . ?
C29 C30' C31' 120.0(14) . . ?
C29 C30' H30' 120.0 . . ?
C31' C30' H30' 120.0 . . ?
C32 C31' C30' 118.1(15) . . ?
C32 C31' H31' 121.0 . . ?
C30' C31' H31' 121.0 . . ?
C32 C33' C34' 119.9(11) . . ?
C32 C33' H33' 120.1 . . ?
C34' C33' H33' 120.1 . . ?
C29 C34' C33' 120.2(11) . . ?
C29 C34' H34' 119.9 . . ?
C33' C34' H34' 119.9 . . ?
C40 C35 C36 121.5(7) . . ?
C40 C35 O2 119.0(7) . . ?
C36 C35 O2 119.3(7) . . ?
C35 C36 C37 119.2(8) . . ?
C35 C36 H36 120.4 . . ?
C37 C36 H36 120.4 . . ?
C38 C37 C36 119.8(8) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C39 120.3(9) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C38 C39 C40 120.2(9) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C35 C40 C39 118.9(8) . . ?
C35 C40 H40 120.5 . . ?
C39 C40 H40 120.5 . . ?
C46 C41 C42 117.5(14) . . ?
C46 C41 O3 115.8(15) . . ?
C42 C41 O3 126.3(15) . . ?
C43 C42 C41 120.6(15) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C42 C43 C44 119.0(18) . . ?
C42 C43 H43 120.5 . . ?
C44 C43 H43 120.5 . . ?
C45 C44 C43 120.0(18) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C46 C45 C44 118.8(18) . . ?
C46 C45 H45 120.6 . . ?
C44 C45 H45 120.6 . . ?
C41 C46 C45 123.5(17) . . ?
C41 C46 H46 118.2 . . ?
C45 C46 H46 118.2 . . ?
C42' C41' C46' 133.0(19) . . ?
C42' C41' O3 118(2) . . ?
C46' C41' O3 108.7(17) . . ?
C41' C42' C43' 115(2) . . ?
C41' C42' H42' 122.3 . . ?
C43' C42' H42' 122.3 . . ?
C44' C43' C42' 114(3) . . ?
C44' C43' H43' 122.9 . . ?
C42' C43' H43' 122.9 . . ?
C43' C44' C45' 128(3) . . ?
C43' C44' H44' 116.0 . . ?
C45' C44' H44' 116.0 . . ?
C44' C45' C46' 120(2) . . ?
C44' C45' H45' 120.2 . . ?
C46' C45' H45' 120.2 . . ?
C41' C46' C45' 109.4(19) . . ?
C41' C46' H46' 125.3 . . ?
C45' C46' H46' 125.3 . . ?
C7 N1 C6 111.7(5) . . ?
C7 N1 B1 126.6(5) . . ?
C6 N1 B1 121.6(5) . . ?
C14 N2 C8 113.5(5) . . ?
C14 N2 B1 124.9(6) . . ?
C8 N2 B1 121.5(6) . . ?
C21 N3 C15 111.6(4) . . ?
C21 N3 B2 121.5(4) . . ?
C15 N3 B2 125.8(5) . . ?
C28 N4 C27 111.7(5) . . ?
C28 N4 B2 126.5(5) . . ?
C27 N4 B2 121.6(5) . . ?
C29 O1 P1 127.3(4) . . ?
C35 O2 P1 129.0(4) . . ?
C41' O3 P1 137.7(12) . . ?
C41 O3 P1 125.9(8) . . ?
N2 B1 N1 109.3(5) . . ?
N2 B1 H1A 109.8 . . ?
N1 B1 H1A 109.8 . . ?
N2 B1 H1B 109.8 . . ?
N1 B1 H1B 109.8 . . ?
H1A B1 H1B 108.3 . . ?
N3 B2 N4 111.7(5) . . ?
N3 B2 H2A 109.3 . . ?
N4 B2 H2A 109.3 . . ?
N3 B2 H2B 109.3 . . ?
N4 B2 H2B 109.3 . . ?
H2A B2 H2B 107.9 . . ?
O1 P1 O2 103.4(2) . . ?
O1 P1 O3 97.8(2) . . ?
O2 P1 O3 95.3(2) . . ?
O1 P1 Ru1 112.98(17) . . ?
O2 P1 Ru1 122.91(18) . . ?
O3 P1 Ru1 120.20(17) . . ?
C14 S1 C13 92.0(3) . . ?
C5 S2 C7 91.8(3) . . ?
C20 S3 C21 90.2(3) . . ?
C26 S4 C28 91.1(3) . . ?
C21 S5 Ru1 105.2(2) . . ?
C28 S6 Ru1 105.1(2) . . ?
C14 S7 Ru1 106.96(19) . . ?
C7 S8 Ru1 109.5(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.0(15) . . . . ?
C1 C2 C3 C4 -0.9(18) . . . . ?
C2 C3 C4 C5 1.1(16) . . . . ?
C3 C4 C5 C6 -1.5(12) . . . . ?
C3 C4 C5 S2 176.1(7) . . . . ?
C2 C1 C6 C5 -1.4(12) . . . . ?
C2 C1 C6 N1 -179.2(7) . . . . ?
C4 C5 C6 C1 1.7(11) . . . . ?
S2 C5 C6 C1 -176.3(6) . . . . ?
C4 C5 C6 N1 179.8(6) . . . . ?
S2 C5 C6 N1 1.8(7) . . . . ?
C13 C8 C9 C10 -1.0(9) . . . . ?
N2 C8 C9 C10 176.7(5) . . . . ?
C8 C9 C10 C11 0.7(10) . . . . ?
C9 C10 C11 C12 0.7(11) . . . . ?
C10 C11 C12 C13 -1.7(10) . . . . ?
C11 C12 C13 C8 1.4(10) . . . . ?
C11 C12 C13 S1 -177.8(5) . . . . ?
C9 C8 C13 C12 0.0(9) . . . . ?
N2 C8 C13 C12 -178.1(5) . . . . ?
C9 C8 C13 S1 179.3(4) . . . . ?
N2 C8 C13 S1 1.3(6) . . . . ?
C20 C15 C16 C17 3.1(10) . . . . ?
N3 C15 C16 C17 -179.6(6) . . . . ?
C15 C16 C17 C18 0.7(11) . . . . ?
C16 C17 C18 C19 -2.1(13) . . . . ?
C17 C18 C19 C20 -0.3(13) . . . . ?
C16 C15 C20 C19 -5.6(10) . . . . ?
N3 C15 C20 C19 176.8(6) . . . . ?
C16 C15 C20 S3 172.4(5) . . . . ?
N3 C15 C20 S3 -5.2(7) . . . . ?
C18 C19 C20 C15 4.2(11) . . . . ?
C18 C19 C20 S3 -173.5(6) . . . . ?
C27 C22 C23 C24 -2.9(9) . . . . ?
C22 C23 C24 C25 2.6(9) . . . . ?
C23 C24 C25 C26 -1.4(9) . . . . ?
C24 C25 C26 C27 0.5(8) . . . . ?
C24 C25 C26 S4 179.1(4) . . . . ?
C25 C26 C27 C22 -0.8(8) . . . . ?
S4 C26 C27 C22 -179.6(4) . . . . ?
C25 C26 C27 N4 178.3(5) . . . . ?
S4 C26 C27 N4 -0.4(6) . . . . ?
C23 C22 C27 C26 1.9(8) . . . . ?
C23 C22 C27 N4 -177.1(5) . . . . ?
C34 C29 C30 C31 -4(5) . . . . ?
O1 C29 C30 C31 174(3) . . . . ?
C33 C32 C31 C30 -24(6) . . . . ?
C29 C30 C31 C32 10(6) . . . . ?
C31 C32 C33 C34 28(5) . . . . ?
O1 C29 C34 C33 -165(3) . . . . ?
C30 C29 C34 C33 13(5) . . . . ?
C32 C33 C34 C29 -25(5) . . . . ?
C34' C29 C30' C31' -0.6(16) . . . . ?
O1 C29 C30' C31' 178.9(10) . . . . ?
C33' C32 C31' C30' 2(2) . . . . ?
C29 C30' C31' C32 -1.4(19) . . . . ?
C31' C32 C33' C34' -1.3(18) . . . . ?
C30' C29 C34' C33' 1.7(15) . . . . ?
O1 C29 C34' C33' -177.8(8) . . . . ?
C32 C33' C34' C29 -0.8(17) . . . . ?
C40 C35 C36 C37 -0.6(10) . . . . ?
O2 C35 C36 C37 -175.7(6) . . . . ?
C35 C36 C37 C38 0.0(11) . . . . ?
C36 C37 C38 C39 -0.1(13) . . . . ?
C37 C38 C39 C40 0.9(13) . . . . ?
C36 C35 C40 C39 1.3(10) . . . . ?
O2 C35 C40 C39 176.4(6) . . . . ?
C38 C39 C40 C35 -1.5(11) . . . . ?
C46 C41 C42 C43 -7(4) . . . . ?
O3 C41 C42 C43 180(2) . . . . ?
C41 C42 C43 C44 3(3) . . . . ?
C42 C43 C44 C45 1(3) . . . . ?
C43 C44 C45 C46 -1(3) . . . . ?
C42 C41 C46 C45 8(4) . . . . ?
O3 C41 C46 C45 -178.6(18) . . . . ?
C44 C45 C46 C41 -3(3) . . . . ?
C46' C41' C42' C43' -1(7) . . . . ?
O3 C41' C42' C43' 180(3) . . . . ?
C41' C42' C43' C44' -2(4) . . . . ?
C42' C43' C44' C45' 5(4) . . . . ?
C43' C44' C45' C46' -5(5) . . . . ?
C42' C41' C46' C45' 1(6) . . . . ?
O3 C41' C46' C45' -180(3) . . . . ?
C44' C45' C46' C41' 2(4) . . . . ?
S8 C7 N1 C6 179.1(5) . . . . ?
S2 C7 N1 C6 1.5(6) . . . . ?
S8 C7 N1 B1 1.2(9) . . . . ?
S2 C7 N1 B1 -176.3(5) . . . . ?
C1 C6 N1 C7 175.8(7) . . . . ?
C5 C6 N1 C7 -2.2(8) . . . . ?
C1 C6 N1 B1 -6.2(10) . . . . ?
C5 C6 N1 B1 175.8(6) . . . . ?
S7 C14 N2 C8 180.0(4) . . . . ?
S1 C14 N2 C8 0.2(6) . . . . ?
S7 C14 N2 B1 3.3(8) . . . . ?
S1 C14 N2 B1 -176.4(4) . . . . ?
C9 C8 N2 C14 -178.8(5) . . . . ?
C13 C8 N2 C14 -1.0(7) . . . . ?
C9 C8 N2 B1 -2.1(8) . . . . ?
C13 C8 N2 B1 175.8(5) . . . . ?
S5 C21 N3 C15 174.5(4) . . . . ?
S3 C21 N3 C15 -4.4(6) . . . . ?
S5 C21 N3 B2 -16.6(8) . . . . ?
S3 C21 N3 B2 164.4(4) . . . . ?
C16 C15 N3 C21 -171.2(6) . . . . ?
C20 C15 N3 C21 6.2(7) . . . . ?
C16 C15 N3 B2 20.5(9) . . . . ?
C20 C15 N3 B2 -162.1(5) . . . . ?
S6 C28 N4 C27 -174.6(4) . . . . ?
S4 C28 N4 C27 2.5(5) . . . . ?
S6 C28 N4 B2 0.2(8) . . . . ?
S4 C28 N4 B2 177.3(4) . . . . ?
C26 C27 N4 C28 -1.3(6) . . . . ?
C22 C27 N4 C28 177.7(5) . . . . ?
C26 C27 N4 B2 -176.4(5) . . . . ?
C22 C27 N4 B2 2.6(8) . . . . ?
C34' C29 O1 P1 -90.2(10) . . . . ?
C30' C29 O1 P1 90.2(11) . . . . ?
C34 C29 O1 P1 -121(2) . . . . ?
C30 C29 O1 P1 60(2) . . . . ?
C40 C35 O2 P1 110.9(6) . . . . ?
C36 C35 O2 P1 -73.8(7) . . . . ?
C42' C41' O3 P1 5(6) . . . . ?
C46' C41' O3 P1 -174.5(13) . . . . ?
C46 C41 O3 P1 161.8(15) . . . . ?
C42 C41 O3 P1 -25(4) . . . . ?
C14 N2 B1 N1 -109.3(6) . . . . ?
C8 N2 B1 N1 74.4(6) . . . . ?
C7 N1 B1 N2 39.5(8) . . . . ?
C6 N1 B1 N2 -138.2(6) . . . . ?
C21 N3 B2 N4 -66.6(6) . . . . ?
C15 N3 B2 N4 100.6(6) . . . . ?
C28 N4 B2 N3 109.0(6) . . . . ?
C27 N4 B2 N3 -76.7(6) . . . . ?
C29 O1 P1 O2 81.3(5) . . . . ?
C29 O1 P1 O3 -16.1(5) . . . . ?
C29 O1 P1 Ru1 -143.7(4) . . . . ?
C35 O2 P1 O1 80.8(6) . . . . ?
C35 O2 P1 O3 -179.8(6) . . . . ?
C35 O2 P1 Ru1 -48.4(6) . . . . ?
C41' O3 P1 O1 164(3) . . . . ?
C41 O3 P1 O1 165.9(17) . . . . ?
C41' O3 P1 O2 60(3) . . . . ?
C41 O3 P1 O2 61.6(18) . . . . ?
C41' O3 P1 Ru1 -74(3) . . . . ?
C41 O3 P1 Ru1 -71.7(18) . . . . ?
N2 C14 S1 C13 0.5(4) . . . . ?
S7 C14 S1 C13 -179.3(4) . . . . ?
C12 C13 S1 C14 178.3(6) . . . . ?
C8 C13 S1 C14 -1.0(4) . . . . ?
C4 C5 S2 C7 -178.6(7) . . . . ?
C6 C5 S2 C7 -0.7(5) . . . . ?
N1 C7 S2 C5 -0.5(5) . . . . ?
S8 C7 S2 C5 -178.3(4) . . . . ?
C15 C20 S3 C21 2.3(5) . . . . ?
C19 C20 S3 C21 -179.9(6) . . . . ?
N3 C21 S3 C20 1.3(4) . . . . ?
S5 C21 S3 C20 -177.8(4) . . . . ?
C25 C26 S4 C28 -177.1(5) . . . . ?
C27 C26 S4 C28 1.6(4) . . . . ?
N4 C28 S4 C26 -2.4(4) . . . . ?
S6 C28 S4 C26 175.1(3) . . . . ?
N3 C21 S5 Ru1 -17.7(5) . . . . ?
S3 C21 S5 Ru1 161.2(3) . . . . ?
N4 C28 S6 Ru1 -10.6(5) . . . . ?
S4 C28 S6 Ru1 172.4(2) . . . . ?
N2 C14 S7 Ru1 66.3(5) . . . . ?
S1 C14 S7 Ru1 -113.9(3) . . . . ?
N1 C7 S8 Ru1 60.8(6) . . . . ?
S2 C7 S8 Ru1 -121.7(3) . . . . ?

_refine_diff_density_max         0.600
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.089

