# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_B2S
_audit_block_doi                 10.5517/ccdc.csd.cc29d7pn
_database_code_depnum_ccdc_archive 'CCDC 2126931'
loop_
_audit_author_name
_audit_author_address
'RAMKUMAR V.'
;Indian institute of technology madras
India
;
_audit_update_record             
;
2021-12-07 deposited with the CCDC.	2022-06-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'RuBMP B2S'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H29 B2 Cl2 N2 P Ru S3'
_chemical_formula_weight         726.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   9.9824(3)
_cell_length_b                   23.4742(9)
_cell_length_c                   13.6413(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.6068(17)
_cell_angle_gamma                90
_cell_volume                     3186.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5901
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      25.47

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_F_000             1472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.930
_shelx_estimated_absorpt_T_min   0.801
_shelx_estimated_absorpt_T_max   0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_T_max  0.913
_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            26229
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.731
_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             5602
_reflns_number_gt                4342
_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)+(0.0213P)²+3.9061P] 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         5602
_refine_ls_number_parameters     377
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0740
_refine_ls_wR_factor_gt          0.0659
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.6706(4) -0.00438(17) 0.1114(3) 0.0358(9) Uani 1 1 d . . . . .
B2 B 0.4685(4) 0.03042(18) 0.2367(3) 0.0375(10) Uani 1 1 d . . . . .
C1 C 0.9169(3) 0.02329(15) 0.1381(2) 0.0365(8) Uani 1 1 d . . . . .
C2 C 1.0537(4) 0.00840(18) 0.1373(3) 0.0500(10) Uani 1 1 d . . . . .
H2 H 1.1194 0.0347 0.1585 0.060 Uiso 1 1 calc R U . . .
C3 C 1.0907(4) -0.0436(2) 0.1061(3) 0.0604(12) Uani 1 1 d . . . . .
H3 H 1.1813 -0.0527 0.1058 0.073 Uiso 1 1 calc R U . . .
C4 C 0.9935(4) -0.08309(18) 0.0746(3) 0.0595(12) Uani 1 1 d . . . . .
H4 H 1.0179 -0.1191 0.0540 0.071 Uiso 1 1 calc R U . . .
C5 C 0.8616(4) -0.06822(16) 0.0742(3) 0.0488(10) Uani 1 1 d . . . . .
H5 H 0.7960 -0.0943 0.0520 0.059 Uiso 1 1 calc R U . . .
C6 C 0.3441(4) 0.02428(18) 0.3888(3) 0.0549(11) Uani 1 1 d . . . . .
H6 H 0.2992 -0.0065 0.3584 0.066 Uiso 1 1 calc R U . . .
C7 C 0.3158(5) 0.0392(2) 0.4810(3) 0.0683(13) Uani 1 1 d . . . . .
H7 H 0.2538 0.0185 0.5138 0.082 Uiso 1 1 calc R U . . .
C8 C 0.3802(5) 0.0857(2) 0.5255(3) 0.0704(14) Uani 1 1 d . . . . .
H8 H 0.3602 0.0970 0.5880 0.084 Uiso 1 1 calc R U . . .
C9 C 0.4731(4) 0.11463(18) 0.4777(3) 0.0585(11) Uani 1 1 d . . . . .
H9 H 0.5164 0.1459 0.5076 0.070 Uiso 1 1 calc R U . . .
C10 C 0.5043(4) 0.09771(15) 0.3830(3) 0.0409(9) Uani 1 1 d . . . . .
C11 C 0.4134(3) 0.18568(14) 0.0724(2) 0.0296(7) Uani 1 1 d . . . . .
C12 C 0.3249(3) 0.17188(15) 0.1429(3) 0.0411(9) Uani 1 1 d . . . . .
H12 H 0.3565 0.1519 0.1989 0.049 Uiso 1 1 calc R U . . .
C13 C 0.1914(4) 0.18748(17) 0.1309(3) 0.0511(10) Uani 1 1 d . . . . .
H13 H 0.1337 0.1779 0.1786 0.061 Uiso 1 1 calc R U . . .
C14 C 0.1435(4) 0.21709(18) 0.0489(3) 0.0556(11) Uani 1 1 d . . . . .
H14 H 0.0534 0.2274 0.0407 0.067 Uiso 1 1 calc R U . . .
C15 C 0.2287(4) 0.23144(18) -0.0211(3) 0.0558(11) Uani 1 1 d . . . . .
H15 H 0.1964 0.2517 -0.0767 0.067 Uiso 1 1 calc R U . . .
C16 C 0.3634(3) 0.21572(15) -0.0093(3) 0.0417(9) Uani 1 1 d . . . . .
H16 H 0.4204 0.2256 -0.0572 0.050 Uiso 1 1 calc R U . . .
C17 C 0.6642(3) 0.23071(13) 0.1533(2) 0.0300(7) Uani 1 1 d . . . . .
C18 C 0.5888(4) 0.27854(15) 0.1712(3) 0.0438(9) Uani 1 1 d . . . . .
H18 H 0.4972 0.2791 0.1524 0.053 Uiso 1 1 calc R U . . .
C19 C 0.6498(4) 0.32594(16) 0.2173(3) 0.0545(11) Uani 1 1 d . . . . .
H19 H 0.5982 0.3577 0.2299 0.065 Uiso 1 1 calc R U . . .
C20 C 0.7840(4) 0.32623(17) 0.2439(3) 0.0525(10) Uani 1 1 d . . . . .
H20 H 0.8240 0.3582 0.2740 0.063 Uiso 1 1 calc R U . . .
C21 C 0.8603(4) 0.27911(16) 0.2260(3) 0.0509(10) Uani 1 1 d . . . . .
H21 H 0.9523 0.2793 0.2435 0.061 Uiso 1 1 calc R U . . .
C22 C 0.8005(3) 0.23172(16) 0.1824(3) 0.0442(9) Uani 1 1 d . . . . .
H22 H 0.8525 0.1997 0.1721 0.053 Uiso 1 1 calc R U . . .
C23 C 0.6509(3) 0.17210(13) -0.0314(2) 0.0292(7) Uani 1 1 d . . . . .
C24 C 0.7355(4) 0.21556(16) -0.0589(3) 0.0455(9) Uani 1 1 d . . . . .
H24 H 0.7642 0.2436 -0.0139 0.055 Uiso 1 1 calc R U . . .
C25 C 0.7770(4) 0.21685(19) -0.1542(3) 0.0579(12) Uani 1 1 d . . . . .
H25 H 0.8348 0.2454 -0.1719 0.069 Uiso 1 1 calc R U . . .
C26 C 0.7336(4) 0.17669(19) -0.2213(3) 0.0534(11) Uani 1 1 d . . . . .
H26 H 0.7615 0.1781 -0.2846 0.064 Uiso 1 1 calc R U . . .
C27 C 0.6487(4) 0.13416(16) -0.1956(3) 0.0450(9) Uani 1 1 d . . . . .
H27 H 0.6182 0.1071 -0.2420 0.054 Uiso 1 1 calc R U . . .
C28 C 0.6083(3) 0.13139(15) -0.1008(2) 0.0367(8) Uani 1 1 d . . . . .
H28 H 0.5522 0.1020 -0.0836 0.044 Uiso 1 1 calc R U . . .
C29 C 0.9551(6) 0.0926(3) 0.4369(4) 0.115(2) Uani 1 1 d . . . . .
H29A H 0.8666 0.0987 0.4038 0.138 Uiso 1 1 calc R U . . .
H29B H 0.9937 0.0594 0.4076 0.138 Uiso 1 1 calc R U . . .
Cl1 Cl 0.9384(3) 0.07909(11) 0.55774(15) 0.1828(12) Uani 1 1 d . . . . .
Cl2 Cl 1.0543(2) 0.15098(8) 0.41690(14) 0.1244(6) Uani 1 1 d . . . . .
N1 N 0.8233(3) -0.01558(12) 0.1059(2) 0.0347(7) Uani 1 1 d . . . . .
N2 N 0.4368(3) 0.05317(12) 0.3392(2) 0.0395(7) Uani 1 1 d . . . . .
P1 P 0.59233(8) 0.16648(4) 0.09293(6) 0.02680(19) Uani 1 1 d . . . . .
Ru1 Ru 0.63551(2) 0.08338(2) 0.17650(2) 0.02651(8) Uani 1 1 d . . . . .
S1 S 0.87174(8) 0.08924(4) 0.17744(7) 0.0392(2) Uani 1 1 d . . . . .
S2 S 0.63553(9) -0.01042(4) 0.24812(7) 0.0402(2) Uani 1 1 d . . . . .
S3 S 0.62394(9) 0.13375(4) 0.32475(7) 0.0413(2) Uani 1 1 d . . . . .
H4B H 0.608(3) -0.0327(13) 0.061(2) 0.029(8) Uiso 1 1 d . . . . .
H2B H 0.474(3) 0.0719(12) 0.174(2) 0.029(8) Uiso 1 1 d . . . . .
H3B H 0.638(3) 0.0452(14) 0.074(2) 0.040(9) Uiso 1 1 d . . . . .
H1B H 0.381(3) 0.0057(14) 0.201(2) 0.043(9) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 N1 1.555(5) . ?
B1 S2 1.930(4) . ?
B1 Ru1 2.281(4) . ?
B1 H4B 1.11(3) . ?
B1 H3B 1.30(3) . ?
B2 N2 1.553(5) . ?
B2 S2 1.919(4) . ?
B2 Ru1 2.285(4) . ?
B2 H2B 1.30(3) . ?
B2 H1B 1.13(3) . ?
C1 N1 1.354(4) . ?
C1 C2 1.410(5) . ?
C1 S1 1.711(4) . ?
C2 C3 1.353(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.386(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.362(5) . ?
C4 H4 0.9300 . ?
C5 N1 1.374(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.356(6) . ?
C6 N2 1.369(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.382(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.359(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.409(5) . ?
C9 H9 0.9300 . ?
C10 N2 1.357(5) . ?
C10 S3 1.710(3) . ?
C11 C16 1.379(5) . ?
C11 C12 1.395(4) . ?
C11 P1 1.842(3) . ?
C12 C13 1.380(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.370(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.371(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.390(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.384(5) . ?
C17 C22 1.387(5) . ?
C17 P1 1.836(3) . ?
C18 C19 1.394(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.359(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.376(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.375(5) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C28 1.387(5) . ?
C23 C24 1.395(4) . ?
C23 P1 1.843(3) . ?
C24 C25 1.395(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.360(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.373(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.387(5) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 Cl1 1.700(6) . ?
C29 Cl2 1.725(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
P1 Ru1 2.2830(9) . ?
Ru1 S3 2.3535(9) . ?
Ru1 S1 2.3611(8) . ?
Ru1 S2 2.4090(9) . ?
Ru1 H2B 1.63(3) . ?
Ru1 H3B 1.66(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
N1 B1 S2 106.8(3) . . ?
N1 B1 Ru1 110.7(2) . . ?
S2 B1 Ru1 69.21(13) . . ?
N1 B1 H4B 112.1(15) . . ?
S2 B1 H4B 114.5(15) . . ?
Ru1 B1 H4B 133.1(15) . . ?
N1 B1 H3B 110.3(13) . . ?
S2 B1 H3B 112.8(13) . . ?
Ru1 B1 H3B 46.0(13) . . ?
H4B B1 H3B 100(2) . . ?
N2 B2 S2 109.7(3) . . ?
N2 B2 Ru1 110.1(2) . . ?
S2 B2 Ru1 69.31(12) . . ?
N2 B2 H2B 111.1(13) . . ?
S2 B2 H2B 110.1(12) . . ?
Ru1 B2 H2B 44.3(12) . . ?
N2 B2 H1B 110.9(16) . . ?
S2 B2 H1B 114.6(17) . . ?
Ru1 B2 H1B 133.6(16) . . ?
H2B B2 H1B 100(2) . . ?
N1 C1 C2 118.3(3) . . ?
N1 C1 S1 121.3(2) . . ?
C2 C1 S1 120.4(3) . . ?
C3 C2 C1 121.0(4) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 119.9(4) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 118.8(4) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 N1 121.6(4) . . ?
C4 C5 H5 119.2 . . ?
N1 C5 H5 119.2 . . ?
C7 C6 N2 122.0(4) . . ?
C7 C6 H6 119.0 . . ?
N2 C6 H6 119.0 . . ?
C6 C7 C8 119.1(4) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C9 C8 C7 119.7(4) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 120.6(4) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
N2 C10 C9 118.8(3) . . ?
N2 C10 S3 121.2(3) . . ?
C9 C10 S3 120.0(3) . . ?
C16 C11 C12 117.9(3) . . ?
C16 C11 P1 122.1(2) . . ?
C12 C11 P1 119.9(3) . . ?
C13 C12 C11 121.1(3) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 119.9(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 120.1(4) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C11 C16 C15 120.9(3) . . ?
C11 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C22 118.1(3) . . ?
C18 C17 P1 123.1(3) . . ?
C22 C17 P1 118.8(2) . . ?
C17 C18 C19 120.2(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 120.7(4) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 119.8(4) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 120.0(4) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C17 121.3(3) . . ?
C21 C22 H22 119.4 . . ?
C17 C22 H22 119.4 . . ?
C28 C23 C24 118.6(3) . . ?
C28 C23 P1 118.4(2) . . ?
C24 C23 P1 122.9(3) . . ?
C25 C24 C23 119.8(4) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C26 C25 C24 120.6(4) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 120.1(4) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C28 120.2(4) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C23 C28 C27 120.5(3) . . ?
C23 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
Cl1 C29 Cl2 113.8(3) . . ?
Cl1 C29 H29A 108.8 . . ?
Cl2 C29 H29A 108.8 . . ?
Cl1 C29 H29B 108.8 . . ?
Cl2 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C1 N1 C5 120.4(3) . . ?
C1 N1 B1 121.6(3) . . ?
C5 N1 B1 117.8(3) . . ?
C10 N2 C6 119.7(3) . . ?
C10 N2 B2 122.1(3) . . ?
C6 N2 B2 118.0(3) . . ?
C17 P1 C11 101.92(14) . . ?
C17 P1 C23 102.29(14) . . ?
C11 P1 C23 102.59(14) . . ?
C17 P1 Ru1 115.23(11) . . ?
C11 P1 Ru1 115.27(11) . . ?
C23 P1 Ru1 117.37(10) . . ?
B1 Ru1 P1 127.31(11) . . ?
B1 Ru1 B2 77.74(14) . . ?
P1 Ru1 B2 122.04(11) . . ?
B1 Ru1 S3 143.86(11) . . ?
P1 Ru1 S3 88.83(3) . . ?
B2 Ru1 S3 82.92(11) . . ?
B1 Ru1 S1 82.55(10) . . ?
P1 Ru1 S1 95.82(3) . . ?
B2 Ru1 S1 141.91(11) . . ?
S3 Ru1 S1 94.82(3) . . ?
B1 Ru1 S2 48.49(10) . . ?
P1 Ru1 S2 167.81(3) . . ?
B2 Ru1 S2 48.17(10) . . ?
S3 Ru1 S2 96.26(3) . . ?
S1 Ru1 S2 94.79(3) . . ?
B1 Ru1 H2B 91.4(10) . . ?
P1 Ru1 H2B 89.1(10) . . ?
B2 Ru1 H2B 33.9(10) . . ?
S3 Ru1 H2B 89.2(10) . . ?
S1 Ru1 H2B 173.7(10) . . ?
S2 Ru1 H2B 80.0(10) . . ?
B1 Ru1 H3B 34.2(11) . . ?
P1 Ru1 H3B 93.2(11) . . ?
B2 Ru1 H3B 94.0(10) . . ?
S3 Ru1 H3B 176.9(10) . . ?
S1 Ru1 H3B 87.3(10) . . ?
S2 Ru1 H3B 81.3(11) . . ?
H2B Ru1 H3B 88.5(14) . . ?
C1 S1 Ru1 103.53(12) . . ?
B2 S2 B1 96.25(18) . . ?
B2 S2 Ru1 62.52(12) . . ?
B1 S2 Ru1 62.29(12) . . ?
C10 S3 Ru1 103.59(13) . . ?

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
N1 C1 C2 C3 -0.6(5) . . . . ?
S1 C1 C2 C3 -179.8(3) . . . . ?
C1 C2 C3 C4 -0.2(6) . . . . ?
C2 C3 C4 C5 1.1(6) . . . . ?
C3 C4 C5 N1 -1.2(6) . . . . ?
N2 C6 C7 C8 1.4(7) . . . . ?
C6 C7 C8 C9 -1.7(7) . . . . ?
C7 C8 C9 C10 -0.1(7) . . . . ?
C8 C9 C10 N2 2.2(6) . . . . ?
C8 C9 C10 S3 -178.7(4) . . . . ?
C16 C11 C12 C13 0.4(5) . . . . ?
P1 C11 C12 C13 177.8(3) . . . . ?
C11 C12 C13 C14 -0.1(6) . . . . ?
C12 C13 C14 C15 -0.3(6) . . . . ?
C13 C14 C15 C16 0.4(6) . . . . ?
C12 C11 C16 C15 -0.4(5) . . . . ?
P1 C11 C16 C15 -177.6(3) . . . . ?
C14 C15 C16 C11 0.0(6) . . . . ?
C22 C17 C18 C19 -0.1(5) . . . . ?
P1 C17 C18 C19 -179.9(3) . . . . ?
C17 C18 C19 C20 1.0(6) . . . . ?
C18 C19 C20 C21 -0.6(6) . . . . ?
C19 C20 C21 C22 -0.7(6) . . . . ?
C20 C21 C22 C17 1.6(6) . . . . ?
C18 C17 C22 C21 -1.2(5) . . . . ?
P1 C17 C22 C21 178.6(3) . . . . ?
C28 C23 C24 C25 -0.9(5) . . . . ?
P1 C23 C24 C25 179.4(3) . . . . ?
C23 C24 C25 C26 1.3(6) . . . . ?
C24 C25 C26 C27 -0.3(6) . . . . ?
C25 C26 C27 C28 -1.0(6) . . . . ?
C24 C23 C28 C27 -0.3(5) . . . . ?
P1 C23 C28 C27 179.4(3) . . . . ?
C26 C27 C28 C23 1.3(5) . . . . ?
C2 C1 N1 C5 0.5(5) . . . . ?
S1 C1 N1 C5 179.7(3) . . . . ?
C2 C1 N1 B1 175.5(3) . . . . ?
S1 C1 N1 B1 -5.3(4) . . . . ?
C4 C5 N1 C1 0.4(5) . . . . ?
C4 C5 N1 B1 -174.8(3) . . . . ?
S2 B1 N1 C1 -72.8(3) . . . . ?
Ru1 B1 N1 C1 0.8(4) . . . . ?
S2 B1 N1 C5 102.3(3) . . . . ?
Ru1 B1 N1 C5 175.9(2) . . . . ?
C9 C10 N2 C6 -2.5(5) . . . . ?
S3 C10 N2 C6 178.3(3) . . . . ?
C9 C10 N2 B2 -177.8(3) . . . . ?
S3 C10 N2 B2 3.1(5) . . . . ?
C7 C6 N2 C10 0.8(6) . . . . ?
C7 C6 N2 B2 176.2(4) . . . . ?
S2 B2 N2 C10 73.4(4) . . . . ?
Ru1 B2 N2 C10 -1.0(4) . . . . ?
S2 B2 N2 C6 -101.9(3) . . . . ?
Ru1 B2 N2 C6 -176.3(3) . . . . ?
C18 C17 P1 C11 -1.4(3) . . . . ?
C22 C17 P1 C11 178.8(3) . . . . ?
C18 C17 P1 C23 104.5(3) . . . . ?
C22 C17 P1 C23 -75.3(3) . . . . ?
C18 C17 P1 Ru1 -127.0(3) . . . . ?
C22 C17 P1 Ru1 53.2(3) . . . . ?
C16 C11 P1 C17 85.6(3) . . . . ?
C12 C11 P1 C17 -91.7(3) . . . . ?
C16 C11 P1 C23 -20.1(3) . . . . ?
C12 C11 P1 C23 162.7(3) . . . . ?
C16 C11 P1 Ru1 -148.9(3) . . . . ?
C12 C11 P1 Ru1 33.9(3) . . . . ?
C28 C23 P1 C17 -176.4(3) . . . . ?
C24 C23 P1 C17 3.3(3) . . . . ?
C28 C23 P1 C11 -71.0(3) . . . . ?
C24 C23 P1 C11 108.7(3) . . . . ?
C28 C23 P1 Ru1 56.4(3) . . . . ?
C24 C23 P1 Ru1 -123.8(3) . . . . ?
N1 C1 S1 Ru1 6.5(3) . . . . ?
C2 C1 S1 Ru1 -174.3(3) . . . . ?
N2 C10 S3 Ru1 -3.3(3) . . . . ?
C9 C10 S3 Ru1 177.6(3) . . . . ?

_refine_diff_density_max         0.779
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.069



####################################################################### 
# 
# 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_SGGJ17
_database_code_depnum_ccdc_archive 'CCDC 1984218'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;Institut des Sciences Chimiques de Rennes 
France
;
_audit_update_record             
;
2020-02-15 deposited with the CCDC.	2022-06-23 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 21 octobre 2019                                          #
#------------------------------------------------------------------------------#


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C32 H45 B2 N2 P Ru S5'
_chemical_formula_sum            'C32 H45 B2 N2 P Ru S5'
_chemical_formula_weight         771.66
_chemical_compound_source        'synthesis as described'

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


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

_cell_length_a                   17.2497(13)
_cell_length_b                   15.0068(10)
_cell_length_c                   19.7663(14)
_cell_angle_alpha                90
_cell_angle_beta                 115.089(2)
_cell_angle_gamma                90
_cell_volume                     4634.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9880
_cell_measurement_theta_min      2.4907
_cell_measurement_theta_max      27.5335
_cell_measurement_wavelength     0.71073


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      -0.0338422
_diffrn_orient_matrix_UB_21      -0.0369143
_diffrn_orient_matrix_UB_31      -0.0399873
_diffrn_orient_matrix_UB_12      0.0115502
_diffrn_orient_matrix_UB_22      0.0430843
_diffrn_orient_matrix_UB_32      -0.0495485
_diffrn_orient_matrix_UB_13      0.0295388
_diffrn_orient_matrix_UB_23      -0.0389499
_diffrn_orient_matrix_UB_33      -0.0269827


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

_exptl_crystal_description       stick
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.620
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1600
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.618
_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  0.744
_exptl_absorpt_correction_T_max  0.940

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

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_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_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_reflns_av_r_equivalents  0.0553
_diffrn_reflns_av_uneti/neti     0.0282
_diffrn_reflns_number            85468
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.940
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             10624
_reflns_number_gt                8909
_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 (G. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'

#------------------------------------------------------------------------------#
#                            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)+(0.0190P)²+7.6269P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10624
_refine_ls_number_parameters     443
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0872
_refine_ls_wR_factor_gt          0.0775
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      1.139
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.078

#------------------------------------------------------------------------------#
#               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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 0.30200(2) 0.74684(2) 0.09946(2) 0.01491(5) Uani 1 1 d . . . . .
S1 S 0.34926(4) 0.89051(4) 0.15249(3) 0.01964(11) Uani 1 1 d . . . . .
S2 S 0.40073(4) 1.05028(4) 0.08808(3) 0.02546(13) Uani 1 1 d . . . . .
S3 S 0.37711(4) 0.66378(4) 0.21117(3) 0.02058(12) Uani 1 1 d . . . . .
S4 S 0.46843(4) 0.48790(4) 0.23259(3) 0.02655(13) Uani 1 1 d . . . . .
P1 P 0.17541(4) 0.75249(4) 0.11258(3) 0.01712(11) Uani 1 1 d . . . . .
N1 N 0.34217(12) 0.90573(12) 0.01425(10) 0.0187(4) Uani 1 1 d . . . . .
N2 N 0.38676(12) 0.56023(12) 0.10355(10) 0.0192(4) Uani 1 1 d . . . . .
C1 C 0.36121(14) 0.94233(14) 0.08134(12) 0.0195(4) Uani 1 1 d . . . . .
C2 C 0.39342(15) 1.04431(15) -0.00224(13) 0.0230(5) Uani 1 1 d . . . . .
C3 C 0.41686(17) 1.10725(17) -0.04182(15) 0.0299(5) Uani 1 1 d . . . . .
H3 H 0.440989 1.162676 -0.019653 0.036 Uiso 1 1 calc R U . . .
C4 C 0.40433(19) 1.08751(18) -0.11410(15) 0.0340(6) Uani 1 1 d . . . . .
H4 H 0.420068 1.129686 -0.141892 0.041 Uiso 1 1 calc R U . . .
C5 C 0.36879(18) 1.00621(18) -0.14640(15) 0.0322(6) Uani 1 1 d . . . . .
H5 H 0.359196 0.994473 -0.196561 0.039 Uiso 1 1 calc R U . . .
C6 C 0.34712(17) 0.94211(16) -0.10701(14) 0.0264(5) Uani 1 1 d . . . . .
H6 H 0.324341 0.886213 -0.129034 0.032 Uiso 1 1 calc R U . . .
C7 C 0.35961(14) 0.96176(15) -0.03437(13) 0.0213(4) Uani 1 1 d . . . . .
B1 B 0.31235(17) 0.80823(17) -0.00265(14) 0.0211(5) Uani 1 1 d . . . . .
H1A H 0.2768(17) 0.7970(18) -0.0624(15) 0.025 Uiso 1 1 d . U . . .
H2A H 0.3039(17) 0.6004(18) -0.0095(15) 0.025 Uiso 1 1 d . U . . .
B2 B 0.33566(18) 0.62983(17) 0.04364(14) 0.0211(5) Uani 1 1 d . . . . .
H1B H 0.2497(17) 0.7992(18) 0.0165(15) 0.025 Uiso 1 1 d . U . . .
H2B H 0.2637(17) 0.6499(18) 0.0538(15) 0.025 Uiso 1 1 d . U . . .
C10 C 0.40726(14) 0.57366(15) 0.17647(12) 0.0196(4) Uani 1 1 d . . . . .
C11 C 0.46761(15) 0.43233(15) 0.15478(13) 0.0224(5) Uani 1 1 d . . . . .
C12 C 0.50624(16) 0.35143(17) 0.15281(14) 0.0278(5) Uani 1 1 d . . . . .
H12 H 0.536520 0.318003 0.197075 0.033 Uiso 1 1 calc R U . . .
C13 C 0.49902(17) 0.32153(17) 0.08439(15) 0.0319(6) Uani 1 1 d . . . . .
H13 H 0.525264 0.266918 0.081431 0.038 Uiso 1 1 calc R U . . .
C14 C 0.45354(17) 0.37060(17) 0.01931(15) 0.0305(5) Uani 1 1 d . . . . .
H14 H 0.449385 0.348546 -0.027159 0.037 Uiso 1 1 calc R U . . .
C15 C 0.41443(17) 0.45063(16) 0.02109(14) 0.0268(5) Uani 1 1 d . . . . .
H15 H 0.383947 0.483761 -0.023310 0.032 Uiso 1 1 calc R U . . .
C16 C 0.42116(15) 0.48106(15) 0.08993(12) 0.0211(4) Uani 1 1 d . . . . .
C17 C 0.08473(16) 0.79251(17) 0.02598(14) 0.0271(5) Uani 1 1 d . . . . .
H17 H 0.031397 0.788216 0.034032 0.032 Uiso 1 1 calc R U . . .
C18 C 0.09559(18) 0.89025(17) 0.00878(15) 0.0322(6) Uani 1 1 d . . . . .
H18A H 0.097323 0.928303 0.050313 0.039 Uiso 1 1 calc R U . . .
H18B H 0.150650 0.897366 0.004950 0.039 Uiso 1 1 calc R U . . .
C19 C 0.0222(2) 0.9209(2) -0.06434(17) 0.0505(9) Uani 1 1 d . . . . .
H19A H -0.032451 0.918477 -0.059240 0.061 Uiso 1 1 calc R U . . .
H19B H 0.032017 0.983360 -0.074784 0.061 Uiso 1 1 calc R U . . .
C20 C 0.0161(3) 0.8616(2) -0.12909(18) 0.0617(11) Uani 1 1 d . . . . .
H20A H -0.031836 0.881908 -0.175744 0.074 Uiso 1 1 calc R U . . .
H20B H 0.069634 0.866279 -0.135828 0.074 Uiso 1 1 calc R U . . .
C21 C 0.0016(2) 0.7650(2) -0.11379(18) 0.0530(9) Uani 1 1 d . . . . .
H21A H -0.000604 0.727157 -0.155567 0.064 Uiso 1 1 calc R U . . .
H21B H -0.054078 0.759826 -0.110795 0.064 Uiso 1 1 calc R U . . .
C22 C 0.07310(18) 0.73217(18) -0.04074(14) 0.0336(6) Uani 1 1 d . . . . .
H22A H 0.127468 0.730073 -0.046311 0.040 Uiso 1 1 calc R U . . .
H22B H 0.059728 0.670868 -0.030510 0.040 Uiso 1 1 calc R U . . .
C23 C 0.17726(15) 0.83320(15) 0.18504(13) 0.0217(4) Uani 1 1 d . . . . .
H23 H 0.193973 0.891563 0.170685 0.026 Uiso 1 1 calc R U . . .
C24 C 0.09321(17) 0.8515(2) 0.19168(15) 0.0344(6) Uani 1 1 d . . . . .
H24A H 0.047671 0.866332 0.141867 0.041 Uiso 1 1 calc R U . . .
H24B H 0.075451 0.797361 0.210055 0.041 Uiso 1 1 calc R U . . .
C25 C 0.1046(2) 0.9287(2) 0.24546(17) 0.0481(8) Uani 1 1 d . . . . .
H25A H 0.118957 0.983554 0.225411 0.058 Uiso 1 1 calc R U . . .
H25B H 0.050135 0.939131 0.249671 0.058 Uiso 1 1 calc R U . . .
C26 C 0.1754(2) 0.9089(2) 0.32268(17) 0.0464(8) Uani 1 1 d . . . . .
H26A H 0.183594 0.961187 0.355550 0.056 Uiso 1 1 calc R U . . .
H26B H 0.158343 0.857711 0.344965 0.056 Uiso 1 1 calc R U . . .
C27 C 0.25888(19) 0.8876(2) 0.31786(15) 0.0359(6) Uani 1 1 d . . . . .
H27A H 0.302447 0.870489 0.367965 0.043 Uiso 1 1 calc R U . . .
H27B H 0.279641 0.941469 0.301796 0.043 Uiso 1 1 calc R U . . .
C28 C 0.24832(16) 0.81160(17) 0.26273(13) 0.0257(5) Uani 1 1 d . . . . .
H28A H 0.233899 0.755850 0.281622 0.031 Uiso 1 1 calc R U . . .
H28B H 0.303024 0.802160 0.258719 0.031 Uiso 1 1 calc R U . . .
C29A C 0.1373(5) 0.6474(3) 0.1389(3) 0.0313(9) Uani 0.852(4) 1 d D . P A 1
H29A H 0.163951 0.646637 0.194750 0.038 Uiso 0.852(4) 1 calc R U P A 1
C30A C 0.1657(3) 0.5612(2) 0.1158(3) 0.0395(9) Uani 0.852(4) 1 d D . P A 1
H30A H 0.228055 0.563279 0.130294 0.047 Uiso 0.852(4) 1 calc R U P A 1
H30B H 0.136128 0.554412 0.060875 0.047 Uiso 0.852(4) 1 calc R U P A 1
C31A C 0.1446(3) 0.4805(3) 0.1539(3) 0.0598(12) Uani 0.852(4) 1 d D . P A 1
H31A H 0.160645 0.424748 0.136273 0.072 Uiso 0.852(4) 1 calc R U P A 1
H31B H 0.178570 0.484441 0.208596 0.072 Uiso 0.852(4) 1 calc R U P A 1
C32A C 0.0490(3) 0.4780(3) 0.1361(3) 0.0680(14) Uani 0.852(4) 1 d D . P A 1
H32A H 0.015714 0.465656 0.082207 0.082 Uiso 0.852(4) 1 calc R U P A 1
H32B H 0.038383 0.428856 0.164458 0.082 Uiso 0.852(4) 1 calc R U P A 1
C33A C 0.0193(3) 0.5622(3) 0.1550(3) 0.0756(16) Uani 0.852(4) 1 d D . P A 1
H33A H 0.047458 0.571255 0.209720 0.091 Uiso 0.852(4) 1 calc R U P A 1
H33B H -0.043277 0.559038 0.139525 0.091 Uiso 0.852(4) 1 calc R U P A 1
C34A C 0.0398(2) 0.6428(3) 0.1152(3) 0.0533(11) Uani 0.852(4) 1 d D . P A 1
H34A H 0.009505 0.635556 0.060385 0.064 Uiso 0.852(4) 1 calc R U P A 1
H34B H 0.019977 0.698814 0.129163 0.064 Uiso 0.852(4) 1 calc R U P A 1
C29B C 0.128(3) 0.6428(17) 0.1266(16) 0.0313(9) Uani 0.148(4) 1 d D U P A 2
H29B H 0.064857 0.650202 0.105535 0.038 Uiso 0.148(4) 1 calc R U P A 2
C30B C 0.147(2) 0.5643(18) 0.0869(16) 0.063(11) Uani 0.148(4) 1 d D U P A 2
H30C H 0.209300 0.553434 0.108133 0.075 Uiso 0.148(4) 1 calc R U P A 2
H30D H 0.126867 0.578228 0.033124 0.075 Uiso 0.148(4) 1 calc R U P A 2
C31B C 0.1008(18) 0.4798(16) 0.0960(13) 0.065(7) Uani 0.148(4) 1 d D U P A 2
H31C H 0.038134 0.489571 0.070902 0.078 Uiso 0.148(4) 1 calc R U P A 2
H31D H 0.114491 0.429209 0.070763 0.078 Uiso 0.148(4) 1 calc R U P A 2
C32B C 0.1260(19) 0.4550(14) 0.1780(13) 0.0680(14) Uani 0.148(4) 1 d D U P A 2
H32C H 0.090515 0.404342 0.180451 0.082 Uiso 0.148(4) 1 calc R U P A 2
H32D H 0.186677 0.436046 0.201403 0.082 Uiso 0.148(4) 1 calc R U P A 2
C33B C 0.1143(17) 0.5300(14) 0.2191(13) 0.063(7) Uani 0.148(4) 1 d D U P A 2
H33C H 0.137464 0.514687 0.272864 0.075 Uiso 0.148(4) 1 calc R U P A 2
H33D H 0.052331 0.542303 0.201370 0.075 Uiso 0.148(4) 1 calc R U P A 2
C34B C 0.1599(12) 0.6148(11) 0.2091(10) 0.037(4) Uani 0.148(4) 1 d D U P A 2
H34C H 0.150063 0.664503 0.237472 0.044 Uiso 0.148(4) 1 calc R U P A 2
H34D H 0.222323 0.603623 0.230260 0.044 Uiso 0.148(4) 1 calc R U P A 2
S5 S 0.40689(4) 0.73017(4) 0.04919(3) 0.02335(12) Uani 1 1 d . . . . .



#------------------------------------------------------------------------------#
#                              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 B2 2.276(2) . ?
Ru1 B1 2.293(3) . ?
Ru1 P1 2.3071(6) . ?
Ru1 S3 2.3837(6) . ?
Ru1 S1 2.3848(6) . ?
Ru1 S5 2.4184(6) . ?
Ru1 H1B 1.69(3) . ?
Ru1 H2B 1.69(3) . ?
S1 C1 1.694(2) . ?
S2 C2 1.738(2) . ?
S2 C1 1.741(2) . ?
S3 C10 1.695(2) . ?
S4 C10 1.734(2) . ?
S4 C11 1.744(2) . ?
P1 C17 1.862(2) . ?
P1 C23 1.866(2) . ?
P1 C29A 1.866(5) . ?
P1 C29B 1.91(3) . ?
N1 C1 1.341(3) . ?
N1 C7 1.402(3) . ?
N1 B1 1.540(3) . ?
N2 C10 1.346(3) . ?
N2 C16 1.404(3) . ?
N2 B2 1.544(3) . ?
C2 C3 1.391(3) . ?
C2 C7 1.401(3) . ?
C3 C4 1.383(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.390(3) . ?
C6 H6 0.9500 . ?
B1 S5 1.914(3) . ?
B1 H1A 1.09(3) . ?
B1 H1B 1.29(3) . ?
B2 S5 1.917(3) . ?
B2 H2A 1.05(3) . ?
B2 H2B 1.37(3) . ?
C11 C12 1.393(3) . ?
C11 C16 1.396(3) . ?
C12 C13 1.379(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.399(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(3) . ?
C15 H15 0.9500 . ?
C17 C18 1.535(4) . ?
C17 C22 1.541(4) . ?
C17 H17 1.0000 . ?
C18 C19 1.534(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.525(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.522(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.529(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.535(3) . ?
C23 C28 1.539(3) . ?
C23 H23 1.0000 . ?
C24 C25 1.528(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.526(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.517(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.533(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29A C30A 1.520(5) . ?
C29A C34A 1.544(9) . ?
C29A H29A 1.0000 . ?
C30A C31A 1.547(5) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A C32A 1.533(7) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A C33A 1.470(7) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C33A C34A 1.562(6) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C29B C30B 1.523(18) . ?
C29B C34B 1.54(2) . ?
C29B H29B 1.0000 . ?
C30B C31B 1.548(18) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B C32B 1.536(18) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B C33B 1.452(19) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33B C34B 1.554(17) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B H34C 0.9900 . ?
C34B H34D 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
B2 Ru1 B1 75.66(9) . . ?
B2 Ru1 P1 122.07(7) . . ?
B1 Ru1 P1 120.98(7) . . ?
B2 Ru1 S3 84.00(6) . . ?
B1 Ru1 S3 144.16(7) . . ?
P1 Ru1 S3 94.80(2) . . ?
B2 Ru1 S1 143.18(7) . . ?
B1 Ru1 S1 83.34(6) . . ?
P1 Ru1 S1 94.64(2) . . ?
S3 Ru1 S1 96.62(2) . . ?
B2 Ru1 S5 48.08(7) . . ?
B1 Ru1 S5 47.85(7) . . ?
P1 Ru1 S5 163.47(2) . . ?
S3 Ru1 S5 96.83(2) . . ?
S1 Ru1 S5 95.64(2) . . ?
B2 Ru1 H1B 91.6(9) . . ?
B1 Ru1 H1B 33.8(9) . . ?
P1 Ru1 H1B 87.2(9) . . ?
S3 Ru1 H1B 175.6(9) . . ?
S1 Ru1 H1B 87.1(9) . . ?
S5 Ru1 H1B 80.4(9) . . ?
B2 Ru1 H2B 36.9(9) . . ?
B1 Ru1 H2B 92.0(9) . . ?
P1 Ru1 H2B 85.2(9) . . ?
S3 Ru1 H2B 88.9(9) . . ?
S1 Ru1 H2B 174.5(9) . . ?
S5 Ru1 H2B 83.3(9) . . ?
H1B Ru1 H2B 87.4(13) . . ?
C1 S1 Ru1 100.91(8) . . ?
C2 S2 C1 91.03(11) . . ?
C10 S3 Ru1 100.48(8) . . ?
C10 S4 C11 90.89(11) . . ?
C17 P1 C23 103.33(11) . . ?
C17 P1 C29A 105.7(2) . . ?
C23 P1 C29A 103.19(17) . . ?
C17 P1 C29B 99.7(14) . . ?
C23 P1 C29B 108.6(8) . . ?
C17 P1 Ru1 112.01(9) . . ?
C23 P1 Ru1 113.65(8) . . ?
C29A P1 Ru1 117.5(2) . . ?
C29B P1 Ru1 117.8(14) . . ?
C1 N1 C7 113.48(18) . . ?
C1 N1 B1 121.52(18) . . ?
C7 N1 B1 124.76(19) . . ?
C10 N2 C16 113.06(18) . . ?
C10 N2 B2 121.69(18) . . ?
C16 N2 B2 125.13(18) . . ?
N1 C1 S1 124.59(17) . . ?
N1 C1 S2 112.37(16) . . ?
S1 C1 S2 123.03(13) . . ?
C3 C2 C7 120.6(2) . . ?
C3 C2 S2 129.12(19) . . ?
C7 C2 S2 110.24(17) . . ?
C4 C3 C2 118.7(2) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 120.4(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 121.5(2) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 118.2(2) . . ?
C5 C6 H6 120.9 . . ?
C7 C6 H6 120.9 . . ?
C6 C7 C2 120.5(2) . . ?
C6 C7 N1 126.6(2) . . ?
C2 C7 N1 112.9(2) . . ?
N1 B1 S5 109.57(16) . . ?
N1 B1 Ru1 109.53(15) . . ?
S5 B1 Ru1 69.50(8) . . ?
N1 B1 H1A 111.4(15) . . ?
S5 B1 H1A 116.5(14) . . ?
Ru1 B1 H1A 132.4(14) . . ?
N1 B1 H1B 106.3(12) . . ?
S5 B1 H1B 114.0(12) . . ?
Ru1 B1 H1B 46.7(12) . . ?
H1A B1 H1B 98.3(18) . . ?
N2 B2 S5 110.11(17) . . ?
N2 B2 Ru1 109.27(14) . . ?
S5 B2 Ru1 69.84(8) . . ?
N2 B2 H2A 111.5(15) . . ?
S5 B2 H2A 115.8(15) . . ?
Ru1 B2 H2A 132.5(15) . . ?
N2 B2 H2B 107.1(11) . . ?
S5 B2 H2B 114.7(11) . . ?
Ru1 B2 H2B 47.8(11) . . ?
H2A B2 H2B 96.8(18) . . ?
N2 C10 S3 124.52(17) . . ?
N2 C10 S4 112.72(16) . . ?
S3 C10 S4 122.77(13) . . ?
C12 C11 C16 121.7(2) . . ?
C12 C11 S4 128.03(19) . . ?
C16 C11 S4 110.25(16) . . ?
C13 C12 C11 117.7(2) . . ?
C13 C12 H12 121.1 . . ?
C11 C12 H12 121.1 . . ?
C12 C13 C14 120.8(2) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 121.5(2) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 118.0(2) . . ?
C14 C15 H15 121.0 . . ?
C16 C15 H15 121.0 . . ?
C15 C16 C11 120.2(2) . . ?
C15 C16 N2 126.7(2) . . ?
C11 C16 N2 113.06(19) . . ?
C18 C17 C22 110.8(2) . . ?
C18 C17 P1 112.21(17) . . ?
C22 C17 P1 110.55(17) . . ?
C18 C17 H17 107.7 . . ?
C22 C17 H17 107.7 . . ?
P1 C17 H17 107.7 . . ?
C19 C18 C17 111.4(2) . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C20 C19 C18 110.6(2) . . ?
C20 C19 H19A 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C21 C20 C19 110.3(3) . . ?
C21 C20 H20A 109.6 . . ?
C19 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C20 C21 C22 111.1(3) . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C17 112.2(2) . . ?
C21 C22 H22A 109.2 . . ?
C17 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
C17 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C24 C23 C28 109.50(19) . . ?
C24 C23 P1 118.19(18) . . ?
C28 C23 P1 112.11(15) . . ?
C24 C23 H23 105.3 . . ?
C28 C23 H23 105.3 . . ?
P1 C23 H23 105.3 . . ?
C25 C24 C23 110.4(2) . . ?
C25 C24 H24A 109.6 . . ?
C23 C24 H24A 109.6 . . ?
C25 C24 H24B 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C26 C25 C24 111.1(2) . . ?
C26 C25 H25A 109.4 . . ?
C24 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C27 C26 C25 110.9(2) . . ?
C27 C26 H26A 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.0 . . ?
C26 C27 C28 111.8(2) . . ?
C26 C27 H27A 109.3 . . ?
C28 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C28 C27 H27B 109.3 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 C23 110.9(2) . . ?
C27 C28 H28A 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 108.0 . . ?
C30A C29A C34A 108.6(4) . . ?
C30A C29A P1 116.1(4) . . ?
C34A C29A P1 114.9(4) . . ?
C30A C29A H29A 105.4 . . ?
C34A C29A H29A 105.4 . . ?
P1 C29A H29A 105.4 . . ?
C29A C30A C31A 110.4(4) . . ?
C29A C30A H30A 109.6 . . ?
C31A C30A H30A 109.6 . . ?
C29A C30A H30B 109.6 . . ?
C31A C30A H30B 109.6 . . ?
H30A C30A H30B 108.1 . . ?
C32A C31A C30A 111.1(4) . . ?
C32A C31A H31A 109.4 . . ?
C30A C31A H31A 109.4 . . ?
C32A C31A H31B 109.4 . . ?
C30A C31A H31B 109.4 . . ?
H31A C31A H31B 108.0 . . ?
C33A C32A C31A 112.2(4) . . ?
C33A C32A H32A 109.2 . . ?
C31A C32A H32A 109.2 . . ?
C33A C32A H32B 109.2 . . ?
C31A C32A H32B 109.2 . . ?
H32A C32A H32B 107.9 . . ?
C32A C33A C34A 111.1(4) . . ?
C32A C33A H33A 109.4 . . ?
C34A C33A H33A 109.4 . . ?
C32A C33A H33B 109.4 . . ?
C34A C33A H33B 109.4 . . ?
H33A C33A H33B 108.0 . . ?
C29A C34A C33A 109.4(4) . . ?
C29A C34A H34A 109.8 . . ?
C33A C34A H34A 109.8 . . ?
C29A C34A H34B 109.8 . . ?
C33A C34A H34B 109.8 . . ?
H34A C34A H34B 108.2 . . ?
C30B C29B C34B 106(2) . . ?
C30B C29B P1 113(2) . . ?
C34B C29B P1 114(2) . . ?
C30B C29B H29B 107.6 . . ?
C34B C29B H29B 107.6 . . ?
P1 C29B H29B 107.6 . . ?
C29B C30B C31B 110(2) . . ?
C29B C30B H30C 109.6 . . ?
C31B C30B H30C 109.6 . . ?
C29B C30B H30D 109.6 . . ?
C31B C30B H30D 109.6 . . ?
H30C C30B H30D 108.1 . . ?
C32B C31B C30B 113.0(18) . . ?
C32B C31B H31C 109.0 . . ?
C30B C31B H31C 109.0 . . ?
C32B C31B H31D 109.0 . . ?
C30B C31B H31D 109.0 . . ?
H31C C31B H31D 107.8 . . ?
C33B C32B C31B 111.1(18) . . ?
C33B C32B H32C 109.4 . . ?
C31B C32B H32C 109.4 . . ?
C33B C32B H32D 109.4 . . ?
C31B C32B H32D 109.4 . . ?
H32C C32B H32D 108.0 . . ?
C32B C33B C34B 111.4(16) . . ?
C32B C33B H33C 109.3 . . ?
C34B C33B H33C 109.3 . . ?
C32B C33B H33D 109.3 . . ?
C34B C33B H33D 109.3 . . ?
H33C C33B H33D 108.0 . . ?
C29B C34B C33B 112.8(18) . . ?
C29B C34B H34C 109.0 . . ?
C33B C34B H34C 109.0 . . ?
C29B C34B H34D 109.0 . . ?
C33B C34B H34D 109.0 . . ?
H34C C34B H34D 107.8 . . ?
B1 S5 B2 94.02(11) . . ?
B1 S5 Ru1 62.65(8) . . ?
B2 S5 Ru1 62.07(8) . . ?

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 N1 C1 S1 -178.68(17) . . . . ?
B1 N1 C1 S1 -4.1(3) . . . . ?
C7 N1 C1 S2 1.0(2) . . . . ?
B1 N1 C1 S2 175.53(17) . . . . ?
Ru1 S1 C1 N1 3.1(2) . . . . ?
Ru1 S1 C1 S2 -176.50(12) . . . . ?
C2 S2 C1 N1 -1.35(18) . . . . ?
C2 S2 C1 S1 178.33(16) . . . . ?
C1 S2 C2 C3 -177.7(3) . . . . ?
C1 S2 C2 C7 1.33(19) . . . . ?
C7 C2 C3 C4 1.4(4) . . . . ?
S2 C2 C3 C4 -179.6(2) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C3 C4 C5 C6 -1.7(4) . . . . ?
C4 C5 C6 C7 1.7(4) . . . . ?
C5 C6 C7 C2 -0.1(4) . . . . ?
C5 C6 C7 N1 -179.6(2) . . . . ?
C3 C2 C7 C6 -1.4(4) . . . . ?
S2 C2 C7 C6 179.40(19) . . . . ?
C3 C2 C7 N1 178.1(2) . . . . ?
S2 C2 C7 N1 -1.1(3) . . . . ?
C1 N1 C7 C6 179.6(2) . . . . ?
B1 N1 C7 C6 5.2(4) . . . . ?
C1 N1 C7 C2 0.0(3) . . . . ?
B1 N1 C7 C2 -174.3(2) . . . . ?
C1 N1 B1 S5 -71.9(2) . . . . ?
C7 N1 B1 S5 102.0(2) . . . . ?
C1 N1 B1 Ru1 2.5(3) . . . . ?
C7 N1 B1 Ru1 176.44(17) . . . . ?
C10 N2 B2 S5 73.2(2) . . . . ?
C16 N2 B2 S5 -102.4(2) . . . . ?
C10 N2 B2 Ru1 -1.6(3) . . . . ?
C16 N2 B2 Ru1 -177.29(17) . . . . ?
C16 N2 C10 S3 178.86(17) . . . . ?
B2 N2 C10 S3 2.7(3) . . . . ?
C16 N2 C10 S4 -1.3(3) . . . . ?
B2 N2 C10 S4 -177.47(17) . . . . ?
Ru1 S3 C10 N2 -2.1(2) . . . . ?
Ru1 S3 C10 S4 178.14(13) . . . . ?
C11 S4 C10 N2 0.77(19) . . . . ?
C11 S4 C10 S3 -179.43(16) . . . . ?
C10 S4 C11 C12 179.7(2) . . . . ?
C10 S4 C11 C16 0.00(19) . . . . ?
C16 C11 C12 C13 1.6(4) . . . . ?
S4 C11 C12 C13 -178.1(2) . . . . ?
C11 C12 C13 C14 -0.7(4) . . . . ?
C12 C13 C14 C15 0.1(4) . . . . ?
C13 C14 C15 C16 -0.4(4) . . . . ?
C14 C15 C16 C11 1.2(4) . . . . ?
C14 C15 C16 N2 179.6(2) . . . . ?
C12 C11 C16 C15 -1.9(4) . . . . ?
S4 C11 C16 C15 177.8(2) . . . . ?
C12 C11 C16 N2 179.5(2) . . . . ?
S4 C11 C16 N2 -0.7(3) . . . . ?
C10 N2 C16 C15 -177.1(2) . . . . ?
B2 N2 C16 C15 -1.1(4) . . . . ?
C10 N2 C16 C11 1.4(3) . . . . ?
B2 N2 C16 C11 177.3(2) . . . . ?
C23 P1 C17 C18 56.2(2) . . . . ?
C29A P1 C17 C18 164.3(2) . . . . ?
C29B P1 C17 C18 168.1(11) . . . . ?
Ru1 P1 C17 C18 -66.55(19) . . . . ?
C23 P1 C17 C22 -179.54(19) . . . . ?
C29A P1 C17 C22 -71.5(3) . . . . ?
C29B P1 C17 C22 -67.6(11) . . . . ?
Ru1 P1 C17 C22 57.7(2) . . . . ?
C22 C17 C18 C19 53.6(3) . . . . ?
P1 C17 C18 C19 177.7(2) . . . . ?
C17 C18 C19 C20 -57.2(4) . . . . ?
C18 C19 C20 C21 58.8(4) . . . . ?
C19 C20 C21 C22 -57.5(4) . . . . ?
C20 C21 C22 C17 54.8(4) . . . . ?
C18 C17 C22 C21 -52.5(3) . . . . ?
P1 C17 C22 C21 -177.6(2) . . . . ?
C17 P1 C23 C24 50.7(2) . . . . ?
C29A P1 C23 C24 -59.3(3) . . . . ?
C29B P1 C23 C24 -54.6(16) . . . . ?
Ru1 P1 C23 C24 172.27(16) . . . . ?
C17 P1 C23 C28 179.45(17) . . . . ?
C29A P1 C23 C28 69.5(3) . . . . ?
C29B P1 C23 C28 74.2(16) . . . . ?
Ru1 P1 C23 C28 -58.94(18) . . . . ?
C28 C23 C24 C25 58.4(3) . . . . ?
P1 C23 C24 C25 -171.6(2) . . . . ?
C23 C24 C25 C26 -58.3(3) . . . . ?
C24 C25 C26 C27 56.0(4) . . . . ?
C25 C26 C27 C28 -54.6(4) . . . . ?
C26 C27 C28 C23 55.6(3) . . . . ?
C24 C23 C28 C27 -56.9(3) . . . . ?
P1 C23 C28 C27 169.88(18) . . . . ?
C17 P1 C29A C30A 98.7(4) . . . . ?
C23 P1 C29A C30A -153.1(4) . . . . ?
Ru1 P1 C29A C30A -27.1(5) . . . . ?
C17 P1 C29A C34A -29.4(4) . . . . ?
C23 P1 C29A C34A 78.7(3) . . . . ?
Ru1 P1 C29A C34A -155.3(3) . . . . ?
C34A C29A C30A C31A -59.7(5) . . . . ?
P1 C29A C30A C31A 169.1(4) . . . . ?
C29A C30A C31A C32A 56.2(6) . . . . ?
C30A C31A C32A C33A -54.2(6) . . . . ?
C31A C32A C33A C34A 55.4(6) . . . . ?
C30A C29A C34A C33A 60.3(5) . . . . ?
P1 C29A C34A C33A -167.9(3) . . . . ?
C32A C33A C34A C29A -58.7(5) . . . . ?
C34B C29B C30B C31B 58(4) . . . . ?
P1 C29B C30B C31B -176(2) . . . . ?
C29B C30B C31B C32B -57(3) . . . . ?
C30B C31B C32B C33B 54(3) . . . . ?
C31B C32B C33B C34B -52(3) . . . . ?
C30B C29B C34B C33B -60(3) . . . . ?
P1 C29B C34B C33B 175(2) . . . . ?
C32B C33B C34B C29B 58(3) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job_sq.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: job_sq.hkl
#...............................................................................



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

#...............................................................................
# .FAB SHELXL file: job_sq.fab
#...............................................................................



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

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR SGGJ17                                                 #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
####################################################################### 
# 
# 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 2040802'
loop_
_audit_author_name
_audit_author_address
'Dr P K SUTHADEVI ANTHARJANAM'
;Indian Institute of Technology Madras
India
;
_audit_update_record             
;
2020-10-27 deposited with the CCDC.	2022-06-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H34 B2 N2 Ru S4, C H2 Cl2'

_chemical_formula_sum            'C33 H36 B2 Cl2 N2 Ru S4'
_chemical_formula_weight         782.47

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'
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'
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                   8.1421(16)
_cell_length_b                   9.0380(16)
_cell_length_c                   11.991(2)
_cell_angle_alpha                91.746(5)
_cell_angle_beta                 95.358(6)
_cell_angle_gamma                91.618(5)
_cell_volume                     877.7(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    297(2)

_cell_measurement_reflns_used    9670
_cell_measurement_theta_min      3.17
_cell_measurement_theta_max      29.19
_exptl_crystal_description       BLOCK
_exptl_crystal_colour            yellow


_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_F_000             400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.863
_shelx_estimated_absorpt_T_min   0.881
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6569
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(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 apex3 CMOS Diffractometer'
_diffrn_measurement_method       'ω and φ scan'



_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31617
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.874
_diffrn_reflns_theta_max         25.995
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3426
_reflns_number_gt                3049
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'




_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)+(0.0425P)²+2.0647P] 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-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.043(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3426
_refine_ls_number_parameters     217
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1206
_refine_ls_wR_factor_gt          0.1137
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.005
_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 0.500000 0.000000 0.000000 0.03569(19) Uani 1 2 d S . P . .
B1 B 0.4737(5) 0.1396(4) 0.1475(4) 0.0336(8) Uani 1 1 d . . . . .
C1 C 0.3709(4) 0.2849(4) 0.1538(3) 0.0341(8) Uani 1 1 d . . . . .
C2 C 0.1984(5) 0.2820(4) 0.1525(3) 0.0396(8) Uani 1 1 d . . . . .
C3 C 0.1144(5) 0.4140(5) 0.1472(4) 0.0477(10) Uani 1 1 d . . . . .
H3 H 0.000069 0.410459 0.146390 0.057 Uiso 1 1 calc R U . . .
C4 C 0.1947(5) 0.5497(4) 0.1433(4) 0.0452(9) Uani 1 1 d . . . . .
C5 C 0.3644(5) 0.5527(4) 0.1466(3) 0.0423(9) Uani 1 1 d . . . . .
H5 H 0.420931 0.643373 0.144869 0.051 Uiso 1 1 calc R U . . .
C6 C 0.4534(4) 0.4236(4) 0.1525(3) 0.0351(8) Uani 1 1 d . . . . .
C7 C 0.6392(5) 0.4380(5) 0.1590(4) 0.0488(10) Uani 1 1 d . . . . .
H7A H 0.672261 0.540849 0.158798 0.073 Uiso 1 1 calc R U . . .
H7B H 0.677765 0.386969 0.095517 0.073 Uiso 1 1 calc R U . . .
H7C H 0.685895 0.395497 0.226700 0.073 Uiso 1 1 calc R U . . .
C8 C 0.0986(6) 0.1388(5) 0.1569(5) 0.0623(13) Uani 1 1 d . . . . .
H8A H -0.012266 0.160555 0.171607 0.093 Uiso 1 1 calc R U . . .
H8B H 0.147801 0.079844 0.215592 0.093 Uiso 1 1 calc R U . . .
H8C H 0.096930 0.085245 0.086458 0.093 Uiso 1 1 calc R U . . .
C9 C 0.0993(7) 0.6907(5) 0.1358(5) 0.0700(15) Uani 1 1 d . . . . .
H9A H 0.065977 0.717536 0.208182 0.105 Uiso 1 1 calc R U . . .
H9B H 0.003363 0.675412 0.083339 0.105 Uiso 1 1 calc R U . . .
H9C H 0.168099 0.768827 0.110957 0.105 Uiso 1 1 calc R U . . .
C10 C 0.5876(5) 0.1436(5) 0.3644(3) 0.0435(9) Uani 1 1 d . . . . .
C11 C 0.4966(6) 0.2557(5) 0.4081(4) 0.0542(11) Uani 1 1 d . . . . .
H11 H 0.420248 0.306004 0.362066 0.065 Uiso 1 1 calc R U . . .
C12 C 0.5224(7) 0.2908(6) 0.5217(4) 0.0677(14) Uani 1 1 d . . . . .
H12 H 0.463935 0.366823 0.551762 0.081 Uiso 1 1 calc R U . . .
C13 C 0.6337(8) 0.2147(7) 0.5916(4) 0.0764(16) Uani 1 1 d . . . . .
H13 H 0.647717 0.239372 0.667792 0.092 Uiso 1 1 calc R U . . .
C14 C 0.7231(7) 0.1036(7) 0.5492(4) 0.0732(15) Uani 1 1 d . . . . .
H14 H 0.797965 0.052482 0.595766 0.088 Uiso 1 1 calc R U . . .
C15 C 0.6995(5) 0.0691(6) 0.4354(4) 0.0537(11) Uani 1 1 d . . . . .
C16 C 0.6787(5) -0.0264(4) 0.2391(3) 0.0405(9) Uani 1 1 d . . . . .
S1 S 0.69006(12) -0.12118(10) 0.11846(9) 0.0424(3) Uani 1 1 d . . . . .
S2 S 0.79454(15) -0.06798(15) 0.36199(10) 0.0591(3) Uani 1 1 d . . . . .
N1 N 0.5789(4) 0.0878(3) 0.2519(3) 0.0366(7) Uani 1 1 d . . . . .
C17 C 0.049(4) 0.454(3) 0.5671(14) 0.193(10) Uani 0.5 1 d D U P . .
H18A H 0.155153 0.493403 0.600327 0.231 Uiso 0.5 1 calc R U P A .
H18B H -0.024507 0.417821 0.619976 0.231 Uiso 0.5 1 calc R U P . .
Cl1 Cl 0.0413(7) 0.3675(6) 0.4396(4) 0.247(2) Uani 1 1 d D U . A -1
H2 H 0.386(4) 0.022(4) 0.103(3) 0.030(9) Uiso 1 1 d . . . . .
H1 H 0.573(5) 0.149(4) 0.064(3) 0.032(9) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 B1 2.172(4) 2_655 ?
Ru1 B1 2.172(4) . ?
Ru1 S1 2.3221(10) . ?
Ru1 S1 2.3221(10) 2_655 ?
Ru1 H2 1.62(4) . ?
Ru1 H1 1.60(4) . ?
B1 N1 1.542(5) . ?
B1 C1 1.580(5) . ?
B1 H2 1.33(4) . ?
B1 H1 1.35(4) . ?
C1 C2 1.403(5) . ?
C1 C6 1.407(5) . ?
C2 C3 1.391(5) . ?
C2 C8 1.514(6) . ?
C3 C4 1.378(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(6) . ?
C4 C9 1.511(5) . ?
C5 C6 1.391(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.510(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C15 1.389(6) . ?
C10 C11 1.390(6) . ?
C10 N1 1.421(5) . ?
C11 C12 1.384(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.387(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.370(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.385(7) . ?
C14 H14 0.9300 . ?
C15 S2 1.739(5) . ?
C16 N1 1.345(5) . ?
C16 S1 1.670(4) . ?
C16 S2 1.731(4) . ?
C17 Cl1 1.692(16) . ?
C17 C17 1.95(5) 2_566 ?
C17 H18A 0.9700 . ?
C17 H18B 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
B1 Ru1 B1 180.0(2) 2_655 . ?
B1 Ru1 S1 95.86(11) 2_655 . ?
B1 Ru1 S1 84.14(11) . . ?
B1 Ru1 S1 84.14(11) 2_655 2_655 ?
B1 Ru1 S1 95.86(11) . 2_655 ?
S1 Ru1 S1 180.0 . 2_655 ?
B1 Ru1 H2 142.3(13) 2_655 . ?
B1 Ru1 H2 37.7(13) . . ?
S1 Ru1 H2 89.5(13) . . ?
S1 Ru1 H2 90.5(13) 2_655 . ?
B1 Ru1 H1 141.9(13) 2_655 . ?
B1 Ru1 H1 38.1(13) . . ?
S1 Ru1 H1 85.6(13) . . ?
S1 Ru1 H1 94.4(13) 2_655 . ?
H2 Ru1 H1 75.6(18) . . ?
N1 B1 C1 120.5(3) . . ?
N1 B1 Ru1 112.2(2) . . ?
C1 B1 Ru1 127.2(3) . . ?
N1 B1 H2 107.3(16) . . ?
C1 B1 H2 113.8(16) . . ?
Ru1 B1 H2 48.1(16) . . ?
N1 B1 H1 107.3(16) . . ?
C1 B1 H1 109.7(16) . . ?
Ru1 B1 H1 47.3(16) . . ?
H2 B1 H1 95(2) . . ?
C2 C1 C6 117.9(3) . . ?
C2 C1 B1 122.8(3) . . ?
C6 C1 B1 119.1(3) . . ?
C3 C2 C1 119.7(4) . . ?
C3 C2 C8 118.2(4) . . ?
C1 C2 C8 122.0(4) . . ?
C4 C3 C2 122.4(4) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C3 C4 C5 117.9(4) . . ?
C3 C4 C9 121.0(4) . . ?
C5 C4 C9 121.2(4) . . ?
C4 C5 C6 121.7(4) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 120.3(3) . . ?
C5 C6 C7 117.9(3) . . ?
C1 C6 C7 121.7(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 119.6(4) . . ?
C15 C10 N1 112.5(4) . . ?
C11 C10 N1 127.9(4) . . ?
C12 C11 C10 118.4(5) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
C11 C12 C13 121.3(5) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C14 C13 C12 120.5(5) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 118.5(5) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 H14 120.8 . . ?
C14 C15 C10 121.7(5) . . ?
C14 C15 S2 127.4(4) . . ?
C10 C15 S2 111.0(3) . . ?
N1 C16 S1 124.3(3) . . ?
N1 C16 S2 113.0(3) . . ?
S1 C16 S2 122.7(2) . . ?
C16 S1 Ru1 101.11(13) . . ?
C16 S2 C15 90.8(2) . . ?
C16 N1 C10 112.7(3) . . ?
C16 N1 B1 118.1(3) . . ?
C10 N1 B1 129.3(3) . . ?
Cl1 C17 C17 58.4(9) . 2_566 ?
Cl1 C17 H18A 117.9 . . ?
C17 C17 H18A 117.9 2_566 . ?
Cl1 C17 H18B 117.9 . . ?
C17 C17 H18B 117.9 2_566 . ?
H18A C17 H18B 115.1 . . ?

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
N1 B1 C1 C2 -107.4(4) . . . . ?
Ru1 B1 C1 C2 76.6(5) . . . . ?
N1 B1 C1 C6 77.5(5) . . . . ?
Ru1 B1 C1 C6 -98.6(4) . . . . ?
C6 C1 C2 C3 1.5(6) . . . . ?
B1 C1 C2 C3 -173.7(4) . . . . ?
C6 C1 C2 C8 -178.3(4) . . . . ?
B1 C1 C2 C8 6.5(6) . . . . ?
C1 C2 C3 C4 0.0(6) . . . . ?
C8 C2 C3 C4 179.8(4) . . . . ?
C2 C3 C4 C5 -1.1(6) . . . . ?
C2 C3 C4 C9 179.0(4) . . . . ?
C3 C4 C5 C6 0.7(6) . . . . ?
C9 C4 C5 C6 -179.4(4) . . . . ?
C4 C5 C6 C1 0.8(6) . . . . ?
C4 C5 C6 C7 -178.3(4) . . . . ?
C2 C1 C6 C5 -1.9(6) . . . . ?
B1 C1 C6 C5 173.5(4) . . . . ?
C2 C1 C6 C7 177.2(4) . . . . ?
B1 C1 C6 C7 -7.4(5) . . . . ?
C15 C10 C11 C12 0.7(7) . . . . ?
N1 C10 C11 C12 178.6(4) . . . . ?
C10 C11 C12 C13 -1.2(8) . . . . ?
C11 C12 C13 C14 0.9(9) . . . . ?
C12 C13 C14 C15 -0.1(9) . . . . ?
C13 C14 C15 C10 -0.4(8) . . . . ?
C13 C14 C15 S2 -178.9(4) . . . . ?
C11 C10 C15 C14 0.1(7) . . . . ?
N1 C10 C15 C14 -178.1(4) . . . . ?
C11 C10 C15 S2 178.8(3) . . . . ?
N1 C10 C15 S2 0.6(5) . . . . ?
N1 C16 S1 Ru1 0.3(4) . . . . ?
S2 C16 S1 Ru1 179.5(2) . . . . ?
N1 C16 S2 C15 2.2(3) . . . . ?
S1 C16 S2 C15 -177.1(3) . . . . ?
C14 C15 S2 C16 177.1(5) . . . . ?
C10 C15 S2 C16 -1.6(4) . . . . ?
S1 C16 N1 C10 177.0(3) . . . . ?
S2 C16 N1 C10 -2.3(4) . . . . ?
S1 C16 N1 B1 -3.0(5) . . . . ?
S2 C16 N1 B1 177.8(3) . . . . ?
C15 C10 N1 C16 1.1(5) . . . . ?
C11 C10 N1 C16 -176.9(4) . . . . ?
C15 C10 N1 B1 -179.0(4) . . . . ?
C11 C10 N1 B1 3.0(7) . . . . ?
C1 B1 N1 C16 -172.4(3) . . . . ?
Ru1 B1 N1 C16 4.2(4) . . . . ?
C1 B1 N1 C10 7.6(6) . . . . ?
Ru1 B1 N1 C10 -175.8(3) . . . . ?

_refine_diff_density_max         0.785
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.095



####################################################################### 
# 
# 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_RUP2
_database_code_depnum_ccdc_archive 'CCDC 1875697'
loop_
_audit_author_name
_audit_author_address
'V. Ramkumar'
;Department of Chemistry Indian Instituite of Technology Madras
India
;
_audit_update_record             
;
2018-10-27 deposited with the CCDC.	2022-06-23 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         'C39 H45 N3 P Ru S6, C H2 Cl2'

_chemical_formula_sum            'C40 H47 Cl2 N3 P Ru S6'
_chemical_formula_weight         965.10

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'
Cl Cl 0.1484 0.1585 '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           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                   43.162(6)
_cell_length_b                   11.6075(14)
_cell_length_c                   17.077(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.107(5)
_cell_angle_gamma                90
_cell_volume                     8533.5(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2432
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      17.47

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_F_000             3976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.857
_shelx_estimated_absorpt_T_min   0.882
_shelx_estimated_absorpt_T_max   0.919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5836
_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            42901
_diffrn_reflns_av_unetI/netI     0.1921
_diffrn_reflns_av_R_equivalents  0.2048
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.892
_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             7512
_reflns_number_gt                3161
_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-2014/5 (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)+(0.0500P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00072(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7512
_refine_ls_number_parameters     498
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.1535
_refine_ls_R_factor_gt           0.0622
_refine_ls_wR_factor_ref         0.1456
_refine_ls_wR_factor_gt          0.1190
_refine_ls_goodness_of_fit_ref   0.820
_refine_ls_restrained_S_all      0.826
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.18347(19) 0.9561(7) 0.2447(6) 0.070(3) Uani 1 1 d . . . . .
C2 C 0.2214(2) 1.0229(10) 0.1754(6) 0.083(3) Uani 1 1 d . . . . .
C3 C 0.2432(3) 1.0243(11) 0.1181(7) 0.117(4) Uani 1 1 d . . . . .
H3 H 0.2462 0.9594 0.0876 0.140 Uiso 1 1 calc R U . . .
C4 C 0.2594(3) 1.1207(15) 0.1084(9) 0.148(6) Uani 1 1 d . . . . .
H4 H 0.2738 1.1220 0.0704 0.178 Uiso 1 1 calc R U . . .
C5 C 0.2555(3) 1.2206(14) 0.1538(10) 0.148(6) Uani 1 1 d . . . . .
H5 H 0.2674 1.2860 0.1461 0.178 Uiso 1 1 calc R U . . .
C6 C 0.2338(3) 1.2210(11) 0.2102(8) 0.132(5) Uani 1 1 d . . . . .
H6 H 0.2306 1.2863 0.2401 0.159 Uiso 1 1 calc R U . . .
C7 C 0.2168(2) 1.1199(10) 0.2206(6) 0.089(3) Uani 1 1 d . . . . .
C8 C 0.15013(18) 0.8885(7) 0.0587(4) 0.050(2) Uani 1 1 d . . . . .
C9 C 0.14563(19) 1.0781(8) 0.0796(5) 0.057(2) Uani 1 1 d . . . . .
C10 C 0.1362(2) 1.1801(8) 0.1147(5) 0.066(3) Uani 1 1 d . . . . .
H10 H 0.1234 1.1784 0.1560 0.079 Uiso 1 1 calc R U . . .
C11 C 0.1466(2) 1.2829(9) 0.0862(6) 0.084(3) Uani 1 1 d . . . . .
H11 H 0.1402 1.3522 0.1070 0.100 Uiso 1 1 calc R U . . .
C12 C 0.1666(3) 1.2825(10) 0.0267(6) 0.095(4) Uani 1 1 d . . . . .
H12 H 0.1742 1.3523 0.0095 0.114 Uiso 1 1 calc R U . . .
C13 C 0.1755(2) 1.1818(10) -0.0081(5) 0.082(3) Uani 1 1 d . . . . .
H13 H 0.1889 1.1831 -0.0485 0.098 Uiso 1 1 calc R U . . .
C14 C 0.1644(2) 1.0807(8) 0.0183(5) 0.067(3) Uani 1 1 d . . . . .
C15 C 0.06382(18) 0.9818(6) 0.1626(4) 0.045(2) Uani 1 1 d . . . . .
C16 C 0.08158(18) 1.0717(6) 0.2729(4) 0.043(2) Uani 1 1 d . . . . .
C17 C 0.10036(19) 1.0977(7) 0.3395(4) 0.052(2) Uani 1 1 d . . . . .
H17 H 0.1190 1.0585 0.3504 0.063 Uiso 1 1 calc R U . . .
C18 C 0.0914(2) 1.1810(7) 0.3888(5) 0.065(3) Uani 1 1 d . . . . .
H18 H 0.1039 1.1982 0.4338 0.078 Uiso 1 1 calc R U . . .
C19 C 0.0640(2) 1.2405(8) 0.3733(5) 0.072(3) Uani 1 1 d . . . . .
H19 H 0.0583 1.2973 0.4079 0.087 Uiso 1 1 calc R U . . .
C20 C 0.0446(2) 1.2164(7) 0.3061(5) 0.066(3) Uani 1 1 d . . . . .
H20 H 0.0261 1.2563 0.2950 0.079 Uiso 1 1 calc R U . . .
C21 C 0.05398(18) 1.1310(6) 0.2571(4) 0.047(2) Uani 1 1 d . . . . .
C22 C 0.12378(18) 0.5974(6) 0.2927(4) 0.052(2) Uani 1 1 d . . . . .
H22 H 0.1388 0.6488 0.3207 0.063 Uiso 1 1 calc R U . . .
C23 C 0.1425(2) 0.5337(8) 0.2356(5) 0.090(3) Uani 1 1 d . . . . .
H23A H 0.1505 0.5887 0.1993 0.108 Uiso 1 1 calc R U . . .
H23B H 0.1290 0.4810 0.2053 0.108 Uiso 1 1 calc R U . . .
C24 C 0.1697(2) 0.4658(10) 0.2747(6) 0.118(4) Uani 1 1 d . . . . .
H24A H 0.1794 0.4213 0.2350 0.142 Uiso 1 1 calc R U . . .
H24B H 0.1850 0.5193 0.2976 0.142 Uiso 1 1 calc R U . . .
C25 C 0.1599(3) 0.3859(8) 0.3373(6) 0.102(4) Uani 1 1 d . . . . .
H25A H 0.1782 0.3512 0.3643 0.123 Uiso 1 1 calc R U . . .
H25B H 0.1471 0.3247 0.3136 0.123 Uiso 1 1 calc R U . . .
C26 C 0.1419(2) 0.4512(8) 0.3952(5) 0.082(3) Uani 1 1 d . . . . .
H26A H 0.1555 0.5066 0.4228 0.099 Uiso 1 1 calc R U . . .
H26B H 0.1348 0.3978 0.4337 0.099 Uiso 1 1 calc R U . . .
C27 C 0.1139(2) 0.5147(7) 0.3555(5) 0.079(3) Uani 1 1 d . . . . .
H27A H 0.0993 0.4590 0.3318 0.095 Uiso 1 1 calc R U . . .
H27B H 0.1034 0.5574 0.3948 0.095 Uiso 1 1 calc R U . . .
C28 C 0.06620(17) 0.6115(6) 0.1798(4) 0.047(2) Uani 1 1 d . . . . .
H28 H 0.0496 0.6664 0.1643 0.056 Uiso 1 1 calc R U . . .
C29 C 0.07837(18) 0.5716(7) 0.1010(4) 0.059(2) Uani 1 1 d . . . . .
H29A H 0.0884 0.6356 0.0765 0.070 Uiso 1 1 calc R U . . .
H29B H 0.0936 0.5109 0.1108 0.070 Uiso 1 1 calc R U . . .
C30 C 0.0518(2) 0.5276(8) 0.0463(4) 0.074(3) Uani 1 1 d . . . . .
H30A H 0.0598 0.5005 -0.0020 0.089 Uiso 1 1 calc R U . . .
H30B H 0.0373 0.5898 0.0335 0.089 Uiso 1 1 calc R U . . .
C31 C 0.0351(2) 0.4298(8) 0.0850(5) 0.079(3) Uani 1 1 d . . . . .
H31A H 0.0180 0.4031 0.0498 0.094 Uiso 1 1 calc R U . . .
H31B H 0.0493 0.3659 0.0951 0.094 Uiso 1 1 calc R U . . .
C32 C 0.0230(2) 0.4691(7) 0.1608(4) 0.073(3) Uani 1 1 d . . . . .
H32A H 0.0126 0.4057 0.1851 0.087 Uiso 1 1 calc R U . . .
H32B H 0.0080 0.5304 0.1505 0.087 Uiso 1 1 calc R U . . .
C33 C 0.04960(19) 0.5123(7) 0.2161(4) 0.060(2) Uani 1 1 d . . . . .
H33A H 0.0416 0.5373 0.2649 0.072 Uiso 1 1 calc R U . . .
H33B H 0.0642 0.4500 0.2279 0.072 Uiso 1 1 calc R U . . .
C34 C 0.07031(17) 0.7313(6) 0.3282(4) 0.045(2) Uani 1 1 d . . . . .
H34 H 0.0659 0.6580 0.3537 0.054 Uiso 1 1 calc R U . . .
C35 C 0.08846(17) 0.8058(6) 0.3906(4) 0.051(2) Uani 1 1 d . . . . .
H35A H 0.1074 0.7663 0.4088 0.061 Uiso 1 1 calc R U . . .
H35B H 0.0942 0.8782 0.3671 0.061 Uiso 1 1 calc R U . . .
C36 C 0.06907(19) 0.8300(7) 0.4603(4) 0.064(3) Uani 1 1 d . . . . .
H36A H 0.0654 0.7583 0.4873 0.076 Uiso 1 1 calc R U . . .
H36B H 0.0806 0.8807 0.4970 0.076 Uiso 1 1 calc R U . . .
C37 C 0.0384(2) 0.8850(7) 0.4345(5) 0.069(3) Uani 1 1 d . . . . .
H37A H 0.0419 0.9599 0.4117 0.083 Uiso 1 1 calc R U . . .
H37B H 0.0263 0.8959 0.4796 0.083 Uiso 1 1 calc R U . . .
C38 C 0.02051(18) 0.8094(7) 0.3745(4) 0.060(2) Uani 1 1 d . . . . .
H38A H 0.0155 0.7368 0.3988 0.072 Uiso 1 1 calc R U . . .
H38B H 0.0012 0.8471 0.3570 0.072 Uiso 1 1 calc R U . . .
C39 C 0.03892(17) 0.7864(6) 0.3052(4) 0.050(2) Uani 1 1 d . . . . .
H39A H 0.0422 0.8585 0.2782 0.060 Uiso 1 1 calc R U . . .
H39B H 0.0271 0.7359 0.2690 0.060 Uiso 1 1 calc R U . . .
N1 N 0.08618(14) 0.9842(5) 0.2191(4) 0.0439(16) Uani 1 1 d . . . . .
N2 N 0.13797(14) 0.9675(6) 0.1026(3) 0.0496(17) Uani 1 1 d . . . . .
N3 N 0.20274(17) 0.9297(6) 0.1891(4) 0.071(2) Uani 1 1 d . . . . .
P1 P 0.09404(5) 0.69612(17) 0.24541(11) 0.0420(6) Uani 1 1 d . . . . .
S1 S 0.15462(5) 0.86676(19) 0.27698(12) 0.0575(6) Uani 1 1 d . . . . .
S2 S 0.18732(7) 1.0948(2) 0.27911(16) 0.0913(9) Uani 1 1 d . . . . .
S3 S 0.06786(5) 0.87947(17) 0.09165(11) 0.0510(6) Uani 1 1 d . . . . .
S4 S 0.03499(5) 1.08391(19) 0.16901(12) 0.0621(7) Uani 1 1 d . . . . .
S5 S 0.17235(6) 0.9416(2) -0.01229(13) 0.0752(8) Uani 1 1 d . . . . .
S6 S 0.14217(5) 0.75067(19) 0.08659(12) 0.0606(7) Uani 1 1 d . . . . .
Ru1 Ru 0.11570(2) 0.85125(5) 0.18015(3) 0.0427(2) Uani 1 1 d . . . . .
C40 C 0.2231(5) 0.6551(13) 0.1069(10) 0.268(8) Uani 1 1 d D U . . .
H40A H 0.2407 0.7033 0.1235 0.322 Uiso 0.537(11) 1 calc R U P A 1
H40B H 0.2056 0.6768 0.1365 0.322 Uiso 0.537(11) 1 calc R U P A 1
H40C H 0.2065 0.7030 0.0835 0.322 Uiso 0.463(11) 1 calc R U P A 2
H40D H 0.2233 0.6677 0.1631 0.322 Uiso 0.463(11) 1 calc R U P A 2
Cl1 Cl 0.2321(5) 0.5113(14) 0.1220(14) 0.305(9) Uani 0.537(11) 1 d D U P A 1
Cl2 Cl 0.2136(2) 0.6709(10) 0.0056(6) 0.230(7) Uani 0.537(11) 1 d D U P A 1
Cl1' Cl 0.2113(6) 0.5210(17) 0.093(2) 0.332(11) Uani 0.463(11) 1 d D U P A 2
Cl2' Cl 0.2555(4) 0.7122(17) 0.0795(11) 0.388(12) Uani 0.463(11) 1 d D U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N3 1.341(9) . ?
C1 S2 1.718(8) . ?
C1 S1 1.740(9) . ?
C2 N3 1.378(11) . ?
C2 C7 1.387(12) . ?
C2 C3 1.405(12) . ?
C3 C4 1.339(15) . ?
C3 H3 0.9300 . ?
C4 C5 1.412(16) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(14) . ?
C5 H5 0.9300 . ?
C6 C7 1.402(13) . ?
C6 H6 0.9300 . ?
C7 S2 1.697(10) . ?
C8 N2 1.317(8) . ?
C8 S6 1.711(8) . ?
C8 S5 1.714(7) . ?
C9 C14 1.370(10) . ?
C9 N2 1.388(9) . ?
C9 C10 1.400(11) . ?
C10 C11 1.375(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.379(12) . ?
C11 H11 0.9300 . ?
C12 C13 1.379(12) . ?
C12 H12 0.9300 . ?
C13 C14 1.357(11) . ?
C13 H13 0.9300 . ?
C14 S5 1.738(9) . ?
C15 N1 1.316(8) . ?
C15 S3 1.714(7) . ?
C15 S4 1.728(7) . ?
C16 C17 1.381(9) . ?
C16 C21 1.386(9) . ?
C16 N1 1.393(8) . ?
C17 C18 1.356(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.380(11) . ?
C18 H18 0.9300 . ?
C19 C20 1.399(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.377(9) . ?
C20 H20 0.9300 . ?
C21 S4 1.748(7) . ?
C22 C23 1.506(9) . ?
C22 C27 1.525(10) . ?
C22 P1 1.861(7) . ?
C22 H22 0.9800 . ?
C23 C24 1.527(11) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.499(12) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.507(11) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.533(10) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C33 1.512(9) . ?
C28 C29 1.550(9) . ?
C28 P1 1.863(7) . ?
C28 H28 0.9800 . ?
C29 C30 1.513(9) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.521(10) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.502(9) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.518(9) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C39 1.524(9) . ?
C34 C35 1.543(9) . ?
C34 P1 1.849(7) . ?
C34 H34 0.9800 . ?
C35 C36 1.530(9) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.507(10) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.517(9) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.495(8) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
N1 Ru1 2.138(6) . ?
N2 Ru1 2.164(6) . ?
P1 Ru1 2.347(2) . ?
S1 Ru1 2.278(2) . ?
S3 Ru1 2.491(2) . ?
S6 Ru1 2.342(2) . ?
C40 Cl2' 1.647(15) . ?
C40 Cl1' 1.649(18) . ?
C40 Cl1 1.729(17) . ?
C40 Cl2 1.759(15) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C40 H40D 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
N3 C1 S2 114.0(7) . . ?
N3 C1 S1 125.6(7) . . ?
S2 C1 S1 120.3(5) . . ?
N3 C2 C7 115.8(10) . . ?
N3 C2 C3 123.7(11) . . ?
C7 C2 C3 120.5(11) . . ?
C4 C3 C2 118.6(13) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 122.3(15) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
C6 C5 C4 119.7(15) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 118.0(13) . . ?
C5 C6 H6 121.0 . . ?
C7 C6 H6 121.0 . . ?
C2 C7 C6 120.8(11) . . ?
C2 C7 S2 109.3(8) . . ?
C6 C7 S2 129.7(11) . . ?
N2 C8 S6 113.4(6) . . ?
N2 C8 S5 114.7(6) . . ?
S6 C8 S5 131.8(5) . . ?
C14 C9 N2 113.7(8) . . ?
C14 C9 C10 120.9(9) . . ?
N2 C9 C10 125.4(8) . . ?
C11 C10 C9 118.2(9) . . ?
C11 C10 H10 120.9 . . ?
C9 C10 H10 120.9 . . ?
C10 C11 C12 119.6(10) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C13 122.0(11) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C14 C13 C12 118.2(10) . . ?
C14 C13 H13 120.9 . . ?
C12 C13 H13 120.9 . . ?
C13 C14 C9 121.1(9) . . ?
C13 C14 S5 128.4(8) . . ?
C9 C14 S5 110.4(7) . . ?
N1 C15 S3 115.3(6) . . ?
N1 C15 S4 115.6(5) . . ?
S3 C15 S4 129.1(5) . . ?
C17 C16 C21 119.9(7) . . ?
C17 C16 N1 126.8(8) . . ?
C21 C16 N1 113.2(7) . . ?
C18 C17 C16 119.3(8) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 121.2(9) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C18 C19 C20 120.7(9) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C21 C20 C19 117.3(8) . . ?
C21 C20 H20 121.4 . . ?
C19 C20 H20 121.4 . . ?
C20 C21 C16 121.7(8) . . ?
C20 C21 S4 127.4(7) . . ?
C16 C21 S4 110.9(6) . . ?
C23 C22 C27 109.7(7) . . ?
C23 C22 P1 114.0(5) . . ?
C27 C22 P1 118.3(6) . . ?
C23 C22 H22 104.4 . . ?
C27 C22 H22 104.4 . . ?
P1 C22 H22 104.4 . . ?
C22 C23 C24 113.7(8) . . ?
C22 C23 H23A 108.8 . . ?
C24 C23 H23A 108.8 . . ?
C22 C23 H23B 108.8 . . ?
C24 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C25 C24 C23 112.6(9) . . ?
C25 C24 H24A 109.1 . . ?
C23 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
C23 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
C24 C25 C26 110.0(8) . . ?
C24 C25 H25A 109.7 . . ?
C26 C25 H25A 109.7 . . ?
C24 C25 H25B 109.7 . . ?
C26 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
C25 C26 C27 112.4(8) . . ?
C25 C26 H26A 109.1 . . ?
C27 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
C27 C26 H26B 109.1 . . ?
H26A C26 H26B 107.9 . . ?
C22 C27 C26 111.2(7) . . ?
C22 C27 H27A 109.4 . . ?
C26 C27 H27A 109.4 . . ?
C22 C27 H27B 109.4 . . ?
C26 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C33 C28 C29 109.2(6) . . ?
C33 C28 P1 117.3(5) . . ?
C29 C28 P1 115.8(5) . . ?
C33 C28 H28 104.3 . . ?
C29 C28 H28 104.3 . . ?
P1 C28 H28 104.3 . . ?
C30 C29 C28 110.4(6) . . ?
C30 C29 H29A 109.6 . . ?
C28 C29 H29A 109.6 . . ?
C30 C29 H29B 109.6 . . ?
C28 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
C29 C30 C31 110.2(7) . . ?
C29 C30 H30A 109.6 . . ?
C31 C30 H30A 109.6 . . ?
C29 C30 H30B 109.6 . . ?
C31 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C32 C31 C30 110.6(7) . . ?
C32 C31 H31A 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
C31 C32 C33 110.0(7) . . ?
C31 C32 H32A 109.7 . . ?
C33 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
C33 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C28 C33 C32 110.8(6) . . ?
C28 C33 H33A 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C39 C34 C35 109.9(6) . . ?
C39 C34 P1 115.3(5) . . ?
C35 C34 P1 111.7(5) . . ?
C39 C34 H34 106.5 . . ?
C35 C34 H34 106.5 . . ?
P1 C34 H34 106.5 . . ?
C36 C35 C34 111.2(6) . . ?
C36 C35 H35A 109.4 . . ?
C34 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
C34 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C37 C36 C35 111.6(6) . . ?
C37 C36 H36A 109.3 . . ?
C35 C36 H36A 109.3 . . ?
C37 C36 H36B 109.3 . . ?
C35 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
C36 C37 C38 110.3(7) . . ?
C36 C37 H37A 109.6 . . ?
C38 C37 H37A 109.6 . . ?
C36 C37 H37B 109.6 . . ?
C38 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
C39 C38 C37 111.4(6) . . ?
C39 C38 H38A 109.4 . . ?
C37 C38 H38A 109.4 . . ?
C39 C38 H38B 109.4 . . ?
C37 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C38 C39 C34 112.6(6) . . ?
C38 C39 H39A 109.1 . . ?
C34 C39 H39A 109.1 . . ?
C38 C39 H39B 109.1 . . ?
C34 C39 H39B 109.1 . . ?
H39A C39 H39B 107.8 . . ?
C15 N1 C16 111.6(6) . . ?
C15 N1 Ru1 100.3(5) . . ?
C16 N1 Ru1 148.0(6) . . ?
C8 N2 C9 111.8(7) . . ?
C8 N2 Ru1 97.2(5) . . ?
C9 N2 Ru1 151.0(6) . . ?
C1 N3 C2 109.9(8) . . ?
C34 P1 C22 101.9(3) . . ?
C34 P1 C28 102.0(3) . . ?
C22 P1 C28 109.4(4) . . ?
C34 P1 Ru1 117.1(2) . . ?
C22 P1 Ru1 113.1(3) . . ?
C28 P1 Ru1 112.4(2) . . ?
C1 S1 Ru1 108.9(3) . . ?
C7 S2 C1 91.0(5) . . ?
C15 S3 Ru1 77.6(3) . . ?
C15 S4 C21 88.5(4) . . ?
C8 S5 C14 89.4(4) . . ?
C8 S6 Ru1 80.9(3) . . ?
N1 Ru1 N2 92.4(2) . . ?
N1 Ru1 S1 98.16(18) . . ?
N2 Ru1 S1 93.34(16) . . ?
N1 Ru1 S6 154.59(17) . . ?
N2 Ru1 S6 68.49(18) . . ?
S1 Ru1 S6 99.45(8) . . ?
N1 Ru1 P1 98.02(15) . . ?
N2 Ru1 P1 168.17(18) . . ?
S1 Ru1 P1 90.80(7) . . ?
S6 Ru1 P1 99.90(8) . . ?
N1 Ru1 S3 66.88(18) . . ?
N2 Ru1 S3 86.09(16) . . ?
S1 Ru1 S3 164.96(7) . . ?
S6 Ru1 S3 94.33(8) . . ?
P1 Ru1 S3 92.75(7) . . ?
Cl2' C40 Cl1' 126.7(19) . . ?
Cl1 C40 Cl2 106.3(13) . . ?
Cl1 C40 H40A 110.5 . . ?
Cl2 C40 H40A 110.5 . . ?
Cl1 C40 H40B 110.5 . . ?
Cl2 C40 H40B 110.5 . . ?
H40A C40 H40B 108.7 . . ?
Cl2' C40 H40C 105.6 . . ?
Cl1' C40 H40C 105.6 . . ?
Cl2' C40 H40D 105.6 . . ?
Cl1' C40 H40D 105.6 . . ?
H40C C40 H40D 106.1 . . ?

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
N3 C2 C3 C4 178.2(12) . . . . ?
C7 C2 C3 C4 0.2(19) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C3 C4 C5 C6 -1(3) . . . . ?
C4 C5 C6 C7 1(2) . . . . ?
N3 C2 C7 C6 -178.2(10) . . . . ?
C3 C2 C7 C6 -0.1(18) . . . . ?
N3 C2 C7 S2 -2.3(12) . . . . ?
C3 C2 C7 S2 175.8(9) . . . . ?
C5 C6 C7 C2 -0.6(19) . . . . ?
C5 C6 C7 S2 -175.5(10) . . . . ?
C14 C9 C10 C11 -0.5(12) . . . . ?
N2 C9 C10 C11 178.2(8) . . . . ?
C9 C10 C11 C12 -2.3(14) . . . . ?
C10 C11 C12 C13 2.9(16) . . . . ?
C11 C12 C13 C14 -0.6(15) . . . . ?
C12 C13 C14 C9 -2.3(14) . . . . ?
C12 C13 C14 S5 -178.3(8) . . . . ?
N2 C9 C14 C13 -176.0(8) . . . . ?
C10 C9 C14 C13 2.9(13) . . . . ?
N2 C9 C14 S5 0.7(9) . . . . ?
C10 C9 C14 S5 179.5(6) . . . . ?
C21 C16 C17 C18 0.3(11) . . . . ?
N1 C16 C17 C18 -175.4(7) . . . . ?
C16 C17 C18 C19 -0.4(12) . . . . ?
C17 C18 C19 C20 0.1(13) . . . . ?
C18 C19 C20 C21 0.4(13) . . . . ?
C19 C20 C21 C16 -0.5(12) . . . . ?
C19 C20 C21 S4 -179.0(6) . . . . ?
C17 C16 C21 C20 0.2(11) . . . . ?
N1 C16 C21 C20 176.4(7) . . . . ?
C17 C16 C21 S4 178.9(5) . . . . ?
N1 C16 C21 S4 -4.8(8) . . . . ?
C27 C22 C23 C24 -52.6(11) . . . . ?
P1 C22 C23 C24 172.1(7) . . . . ?
C22 C23 C24 C25 53.3(13) . . . . ?
C23 C24 C25 C26 -53.0(13) . . . . ?
C24 C25 C26 C27 55.7(12) . . . . ?
C23 C22 C27 C26 54.0(10) . . . . ?
P1 C22 C27 C26 -172.8(6) . . . . ?
C25 C26 C27 C22 -57.2(11) . . . . ?
C33 C28 C29 C30 57.3(9) . . . . ?
P1 C28 C29 C30 -167.6(6) . . . . ?
C28 C29 C30 C31 -57.4(9) . . . . ?
C29 C30 C31 C32 58.3(10) . . . . ?
C30 C31 C32 C33 -58.6(10) . . . . ?
C29 C28 C33 C32 -58.1(9) . . . . ?
P1 C28 C33 C32 167.6(5) . . . . ?
C31 C32 C33 C28 59.4(9) . . . . ?
C39 C34 C35 C36 53.2(8) . . . . ?
P1 C34 C35 C36 -177.6(5) . . . . ?
C34 C35 C36 C37 -55.6(9) . . . . ?
C35 C36 C37 C38 56.7(9) . . . . ?
C36 C37 C38 C39 -57.0(9) . . . . ?
C37 C38 C39 C34 56.9(9) . . . . ?
C35 C34 C39 C38 -54.5(8) . . . . ?
P1 C34 C39 C38 178.3(5) . . . . ?
S3 C15 N1 C16 178.3(5) . . . . ?
S4 C15 N1 C16 -0.4(8) . . . . ?
S3 C15 N1 Ru1 1.6(6) . . . . ?
S4 C15 N1 Ru1 -177.1(4) . . . . ?
C17 C16 N1 C15 179.4(7) . . . . ?
C21 C16 N1 C15 3.4(9) . . . . ?
C17 C16 N1 Ru1 -6.8(14) . . . . ?
C21 C16 N1 Ru1 177.2(6) . . . . ?
S6 C8 N2 C9 178.3(5) . . . . ?
S5 C8 N2 C9 1.2(8) . . . . ?
S6 C8 N2 Ru1 -0.4(6) . . . . ?
S5 C8 N2 Ru1 -177.5(4) . . . . ?
C14 C9 N2 C8 -1.2(10) . . . . ?
C10 C9 N2 C8 -180.0(8) . . . . ?
C14 C9 N2 Ru1 176.2(8) . . . . ?
C10 C9 N2 Ru1 -2.6(16) . . . . ?
S2 C1 N3 C2 1.2(10) . . . . ?
S1 C1 N3 C2 176.6(7) . . . . ?
C7 C2 N3 C1 0.7(13) . . . . ?
C3 C2 N3 C1 -177.3(10) . . . . ?
C39 C34 P1 C22 -165.0(6) . . . . ?
C35 C34 P1 C22 68.6(6) . . . . ?
C39 C34 P1 C28 -52.0(6) . . . . ?
C35 C34 P1 C28 -178.4(5) . . . . ?
C39 C34 P1 Ru1 71.0(6) . . . . ?
C35 C34 P1 Ru1 -55.3(6) . . . . ?
C23 C22 P1 C34 167.4(6) . . . . ?
C27 C22 P1 C34 36.1(7) . . . . ?
C23 C22 P1 C28 60.0(7) . . . . ?
C27 C22 P1 C28 -71.2(7) . . . . ?
C23 C22 P1 Ru1 -66.0(7) . . . . ?
C27 C22 P1 Ru1 162.7(6) . . . . ?
C33 C28 P1 C34 -51.2(7) . . . . ?
C29 C28 P1 C34 177.5(6) . . . . ?
C33 C28 P1 C22 56.2(7) . . . . ?
C29 C28 P1 C22 -75.1(6) . . . . ?
C33 C28 P1 Ru1 -177.3(5) . . . . ?
C29 C28 P1 Ru1 51.3(6) . . . . ?
N3 C1 S1 Ru1 -70.4(8) . . . . ?
S2 C1 S1 Ru1 104.7(5) . . . . ?
C2 C7 S2 C1 2.4(9) . . . . ?
C6 C7 S2 C1 177.8(12) . . . . ?
N3 C1 S2 C7 -2.2(8) . . . . ?
S1 C1 S2 C7 -177.8(6) . . . . ?
N1 C15 S3 Ru1 -1.4(5) . . . . ?
S4 C15 S3 Ru1 177.1(5) . . . . ?
N1 C15 S4 C21 -1.9(6) . . . . ?
S3 C15 S4 C21 179.6(5) . . . . ?
C20 C21 S4 C15 -177.6(7) . . . . ?
C16 C21 S4 C15 3.7(6) . . . . ?
N2 C8 S5 C14 -0.7(6) . . . . ?
S6 C8 S5 C14 -177.1(6) . . . . ?
C13 C14 S5 C8 176.3(9) . . . . ?
C9 C14 S5 C8 0.0(7) . . . . ?
N2 C8 S6 Ru1 0.4(5) . . . . ?
S5 C8 S6 Ru1 176.9(6) . . . . ?

_refine_diff_density_max         0.619
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.120


_vrf_RINTA01_RUP2                
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PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The crystal is poorly diffracting at higher Bragg angle.
It is having  theta value only 17.47, but data is colected up to 25.
Hence weak higher angle reflections cause reduction in overall data 
qualty, hence the error.

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# end Validation Reply Form



