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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fran1203
_database_code_depnum_ccdc_archive 'CCDC 1942075'
loop_
_audit_author_name
_audit_author_address
'Olivier Blacque'
;Department of Chemistry, University of Zurich
Switzerland
;
_audit_update_record             
;
2019-07-22 deposited with the CCDC.	2019-10-03 downloaded from the CCDC.
;

_audit_creation_date             2019-03-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H52 Br2 P4 Ru S2'
_chemical_formula_sum            'C64 H52 Br2 P4 Ru S2'
_chemical_formula_weight         1269.94
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3882(2)
_cell_length_b                   12.9082(2)
_cell_length_c                   13.5032(3)
_cell_angle_alpha                117.037(2)
_cell_angle_beta                 96.017(2)
_cell_angle_gamma                103.315(2)
_cell_volume                     1376.31(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    23521
_cell_measurement_temperature    160(1)
_cell_measurement_theta_max      78.2110
_cell_measurement_theta_min      3.7930
_shelx_estimated_absorpt_T_max   0.887
_shelx_estimated_absorpt_T_min   0.481
_exptl_absorpt_coefficient_mu    6.129
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             642
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -1 0.0129
0 -1 0 0.0145
0 1 0 0.0088
-1 1 -1 0.0442
-5 3 -1 0.0430
3 -5 5 0.0315
1 -5 4 0.0258
0 5 2 0.0081
5 -5 2 0.0523

_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02

_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29985
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.489
_diffrn_reflns_theta_min         3.787
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00  25.00   0.50    1.00    --  -51.70  38.00 -90.00  136
  2  ω    -35.00  -6.00   0.50    4.00    --  -84.25  30.00-150.00   58
  3  ω    -66.00  21.00   0.50    1.00    --  -51.70  57.00  30.00  174
  4  ω    -26.00  28.00   0.50    1.00    --  -51.70  19.00 150.00  108
  5  ω     30.00  98.00   0.50    1.00    --   51.70-125.00 -90.00  136
  6  ω     83.00 108.00   0.50    4.00    --  105.75 -94.00-150.00   50
  7  ω     90.00 126.00   0.50    4.00    --  105.75 -84.00-126.45   72
  8  ω     83.00 112.00   0.50    4.00    --  105.75-111.00 -90.00   58
  9  ω     79.00 108.00   0.50    4.00    --  105.75-111.00-150.00   58
 10  ω     59.00  96.00   0.50    4.00    --  105.75 -77.00-180.00   74
 11  ω     47.00  74.00   0.50    4.00    --  105.75-111.00 -90.00   54
 12  ω     73.00 102.00   0.50    4.00    --  105.75 -94.00 -60.00   58
 13  ω     78.00 104.00   0.50    4.00    --  105.75-111.00  30.00   52
 14  ω     60.00 109.00   0.50    4.00    --  105.75 -94.00  30.00   98
 15  ω     73.00 112.00   0.50    4.00    --  105.75-111.00 120.00   78
 16  ω     77.00 111.00   0.50    4.00    --  105.75-111.00 150.00   68
 17  ω     57.00  82.00   0.50    4.00    --  105.75 -94.00 150.00   50
 18  ω     43.00  70.00   0.50    4.00    --  105.75 -61.00 150.00   54
 19  ω     43.00  69.00   0.50    4.00    --  105.75 -61.00 120.00   52
 20  ω     48.00 109.00   0.50    4.00    --  105.75 -94.00  60.00  122
 21  ω     39.00  76.00   0.50    4.00    --  105.75 -77.00 -30.00   74
 22  ω     35.00  71.00   0.50    4.00    --  105.75 -61.00 -30.00   72
 23  ω     29.00 112.00   0.50    4.00    --  105.75-111.00   0.00  166
 24  ω     35.00  71.00   0.50    4.00    --  105.75 -61.00  90.00   72
 25  ω     33.00 105.00   0.50    4.00    --  105.75 -77.00  30.00  144
 26  ω     96.00 178.00   0.50    4.00    --  105.75  15.00  90.00  164
 27  ω    125.00 175.00   0.50    4.00    --  105.75  45.00   0.00  100
 28  ω    133.00 177.00   0.50    4.00    --  105.75  30.00 -30.00   88
 29  ω    133.00 178.00   0.50    4.00    --  105.75  77.00 -90.00   90
 30  ω    139.00 164.00   0.50    4.00    --  105.75 111.00-150.00   50
 31  ω    108.00 133.00   0.50    4.00    --  105.75 111.00-150.00   50
 32  ω    106.00 153.00   0.50    4.00    --  105.75 111.00-120.00   94
 33  ω    106.00 132.00   0.50    4.00    --  105.75  77.00-180.00   52
 34  ω     94.00 141.00   0.50    4.00    --  105.75 124.00-148.47   94
 35  ω     94.00 178.00   0.50    4.00    --  105.75  45.00 -60.00  168
 36  ω    115.00 153.00   0.50    4.00    --  105.75  30.00   0.00   76
 37  ω    113.00 139.00   0.50    4.00    --  105.75  61.00  30.00   52
 38  ω    106.00 178.00   0.50    4.00    --  105.75  30.00  30.00  144
 39  ω    110.00 160.00   0.50    4.00    --  105.75 111.00 150.00  100
 40  ω    114.00 139.00   0.50    4.00    --  105.75 178.00  30.00   50
 41  ω     59.00 150.00   0.50    4.00    --  105.75 178.00 -60.00  182
 42  ω     85.00 129.00   0.50    4.00    --  105.75  77.00 -90.00   88
 43  ω     92.00 142.00   0.50    4.00    --  105.75  61.00 -60.00  100
 44  ω     35.00  71.00   0.50    4.00    --  105.75 -61.00-180.00   72
 45  ω     29.00 112.00   0.50    4.00    --  105.75-111.00-180.00  166
 46  ω     33.00 105.00   0.50    4.00    --  105.75 -77.00-150.00  144
 47  ω     35.00  71.00   0.50    4.00    --  105.75 -61.00 -60.00   72
 48  ω     30.00 109.00   0.50    4.00    --  105.75 -94.00 -90.00  158
 49  ω     33.00 105.00   0.50    4.00    --  105.75 -77.00   0.00  144
 50  ω     35.00  68.00   0.50    4.00    --  105.75 -61.00-120.00   66
 51  ω     31.00  58.00   0.50    4.00    --  105.75-111.00-150.00   54
 52  ω     34.00  59.00   0.50    4.00    --  105.75 -94.00-150.00   50
 53  ω     33.00  65.00   0.50    4.00    --  105.75 -84.00-126.45   64
 54  ω     30.00 109.00   0.50    4.00    --  105.75 -94.00  90.00  158
 55  ω     30.00 109.00   0.50    4.00    --  105.75 -94.00 120.00  158
 56  ω     33.00 105.00   0.50    4.00    --  105.75 -77.00  90.00  144
 57  ω     86.00 114.00   0.50    4.00    --  105.75  77.00 150.00   56
 58  ω   -125.00 -30.00   0.50    1.00    --  -51.70 -77.00 150.00  190
 59  ω   -130.00 -43.00   0.50    1.00    --  -51.70 -19.00  30.00  174
 60  ω   -127.00 -82.00   0.50    1.00    --  -51.70 -99.00 150.00   90
 61  ω   -127.00 -82.00   0.50    1.00    --  -51.70 -99.00   0.00   90
 62  ω   -125.00 -76.00   0.50    1.00    --  -51.70 -86.00-172.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1680880000
_diffrn_orient_matrix_UB_12      -0.0250220000
_diffrn_orient_matrix_UB_13      -0.0478069000
_diffrn_orient_matrix_UB_21      0.0366779000
_diffrn_orient_matrix_UB_22      0.0022619000
_diffrn_orient_matrix_UB_23      -0.1076993000
_diffrn_orient_matrix_UB_31      -0.0245335000
_diffrn_orient_matrix_UB_32      -0.1388648000
_diffrn_orient_matrix_UB_33      -0.0594966000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5455
_reflns_number_total             5629

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015b)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015a)'
_refine_diff_density_max         1.293
_refine_diff_density_min         -1.441
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         5629
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0312
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+1.2715P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0837
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.73877(3) 0.68562(3) 1.07555(3) 0.04926(10) Uani 1 1 d . . . . .
C1 C 0.1501(2) 0.51412(18) 0.63147(17) 0.0187(4) Uani 1 1 d . . . . .
C2 C 0.2487(2) 0.5200(2) 0.70143(19) 0.0229(4) Uani 1 1 d . . . . .
C3 C 0.3714(2) 0.5261(2) 0.77687(19) 0.0237(4) Uani 1 1 d . . . . .
C4 C 0.4482(3) 0.4439(2) 0.7596(2) 0.0317(5) Uani 1 1 d . . . . .
H4 H 0.420595 0.366467 0.691907 0.038 Uiso 1 1 calc R . . . .
C5 C 0.5732(3) 0.4844(3) 0.8519(2) 0.0354(6) Uani 1 1 d . . . . .
H5 H 0.637801 0.437760 0.852502 0.043 Uiso 1 1 calc R . . . .
C6 C 0.5891(3) 0.5958(2) 0.9374(2) 0.0316(5) Uani 1 1 d . . . . .
C7 C 0.2843(2) 0.44081(19) 0.36507(18) 0.0210(4) Uani 1 1 d . . . . .
H7A H 0.352976 0.390438 0.350742 0.025 Uiso 1 1 calc R . . . .
H7B H 0.267845 0.457045 0.300535 0.025 Uiso 1 1 calc R . . . .
C8 C 0.3565(2) 0.56206(19) 0.47699(18) 0.0203(4) Uani 1 1 d . . . . .
H8A H 0.447330 0.612137 0.469380 0.024 Uiso 1 1 calc R . . . .
H8B H 0.386543 0.546841 0.540441 0.024 Uiso 1 1 calc R . . . .
C9 C 0.0034(2) 0.2591(2) 0.22133(18) 0.0216(4) Uani 1 1 d . . . . .
C10 C -0.0135(3) 0.3154(2) 0.1559(2) 0.0308(5) Uani 1 1 d . . . . .
H10 H 0.025543 0.401961 0.190588 0.037 Uiso 1 1 calc R . . . .
C11 C -0.0871(3) 0.2458(3) 0.0403(2) 0.0385(6) Uani 1 1 d . . . . .
H11 H -0.097142 0.285024 -0.003729 0.046 Uiso 1 1 calc R . . . .
C12 C -0.1456(3) 0.1202(3) -0.0105(2) 0.0373(6) Uani 1 1 d . . . . .
H12 H -0.194570 0.072780 -0.089754 0.045 Uiso 1 1 calc R . . . .
C13 C -0.1327(3) 0.0634(2) 0.0539(2) 0.0331(5) Uani 1 1 d . . . . .
H13 H -0.174743 -0.022958 0.019205 0.040 Uiso 1 1 calc R . . . .
C14 C -0.0584(3) 0.1324(2) 0.16948(19) 0.0258(4) Uani 1 1 d . . . . .
H14 H -0.049790 0.092745 0.213260 0.031 Uiso 1 1 calc R . . . .
C15 C 0.1528(2) 0.24426(19) 0.40678(18) 0.0206(4) Uani 1 1 d . . . . .
C16 C 0.2389(3) 0.1745(2) 0.3438(2) 0.0244(4) Uani 1 1 d . . . . .
H16 H 0.273673 0.187349 0.285464 0.029 Uiso 1 1 calc R . . . .
C17 C 0.2736(3) 0.0872(2) 0.3658(2) 0.0282(5) Uani 1 1 d . . . . .
H17 H 0.332500 0.040887 0.323008 0.034 Uiso 1 1 calc R . . . .
C18 C 0.2222(3) 0.0673(2) 0.4506(2) 0.0302(5) Uani 1 1 d . . . . .
H18 H 0.244305 0.006324 0.464780 0.036 Uiso 1 1 calc R . . . .
C19 C 0.1388(3) 0.1366(2) 0.5142(2) 0.0293(5) Uani 1 1 d . . . . .
H19 H 0.104790 0.124071 0.572884 0.035 Uiso 1 1 calc R . . . .
C20 C 0.1047(2) 0.2248(2) 0.49216(19) 0.0233(4) Uani 1 1 d . . . . .
H20 H 0.047729 0.272214 0.536334 0.028 Uiso 1 1 calc R . . . .
C21 C 0.2277(2) 0.69535(19) 0.39988(18) 0.0202(4) Uani 1 1 d . . . . .
C22 C 0.3656(3) 0.7750(2) 0.4114(2) 0.0238(4) Uani 1 1 d . . . . .
H22 H 0.447148 0.803424 0.474908 0.029 Uiso 1 1 calc R . . . .
C23 C 0.3846(3) 0.8127(2) 0.3317(2) 0.0283(5) Uani 1 1 d . . . . .
H23 H 0.478819 0.866959 0.340663 0.034 Uiso 1 1 calc R . . . .
C24 C 0.2667(3) 0.7718(2) 0.2385(2) 0.0295(5) Uani 1 1 d . . . . .
H24 H 0.279955 0.797604 0.183542 0.035 Uiso 1 1 calc R . . . .
C25 C 0.1293(3) 0.6929(2) 0.2260(2) 0.0281(5) Uani 1 1 d . . . . .
H25 H 0.048251 0.664741 0.162282 0.034 Uiso 1 1 calc R . . . .
C26 C 0.1094(3) 0.6547(2) 0.30648(19) 0.0231(4) Uani 1 1 d . . . . .
H26 H 0.014902 0.600800 0.297466 0.028 Uiso 1 1 calc R . . . .
C27 C 0.3067(2) 0.78749(19) 0.63839(18) 0.0213(4) Uani 1 1 d . . . . .
C28 C 0.4026(3) 0.7936(2) 0.72816(19) 0.0262(5) Uani 1 1 d . . . . .
H28 H 0.420311 0.721197 0.720937 0.031 Uiso 1 1 calc R . . . .
C29 C 0.4726(3) 0.9048(2) 0.8285(2) 0.0340(5) Uani 1 1 d . . . . .
H29 H 0.538416 0.908154 0.889086 0.041 Uiso 1 1 calc R . . . .
C30 C 0.4465(3) 1.0106(2) 0.8400(2) 0.0378(6) Uani 1 1 d . . . . .
H30 H 0.495023 1.086514 0.908199 0.045 Uiso 1 1 calc R . . . .
C31 C 0.3505(3) 1.0058(2) 0.7528(2) 0.0339(6) Uani 1 1 d . . . . .
H31 H 0.331870 1.078390 0.761347 0.041 Uiso 1 1 calc R . . . .
C32 C 0.2802(3) 0.8949(2) 0.6519(2) 0.0275(5) Uani 1 1 d . . . . .
H32 H 0.213983 0.892243 0.591942 0.033 Uiso 1 1 calc R . . . .
P1 P 0.10145(5) 0.35606(4) 0.37343(4) 0.01695(11) Uani 1 1 d . . . . .
P2 P 0.21333(5) 0.64193(4) 0.50560(4) 0.01668(11) Uani 1 1 d . . . . .
Ru1 Ru 0.000000 0.500000 0.500000 0.01462(7) Uani 1 2 d S T P . .
S1 S 0.45419(8) 0.65615(6) 0.91119(6) 0.03887(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C6 1.879(2) . ?
C1 C2 1.214(3) . ?
C1 Ru1 2.057(2) . ?
C2 C3 1.418(3) . ?
C3 C4 1.365(3) . ?
C3 S1 1.745(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.422(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.334(4) . ?
C6 S1 1.717(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.529(3) . ?
C7 P1 1.856(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 P2 1.845(2) . ?
C9 C10 1.393(3) . ?
C9 C14 1.392(3) . ?
C9 P1 1.835(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.403(3) . ?
C15 C20 1.384(3) . ?
C15 P1 1.840(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.394(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.399(3) . ?
C21 C26 1.391(3) . ?
C21 P2 1.850(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.395(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.392(3) . ?
C27 C32 1.398(3) . ?
C27 P2 1.834(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.393(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.374(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.395(3) . ?
C32 H32 0.9500 . ?
P1 Ru1 2.3558(5) . ?
P2 Ru1 2.3507(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 Ru1 173.18(18) . . ?
C1 C2 C3 175.4(2) . . ?
C2 C3 S1 120.92(17) . . ?
C4 C3 C2 129.4(2) . . ?
C4 C3 S1 109.55(17) . . ?
C3 C4 H4 123.0 . . ?
C3 C4 C5 114.1(2) . . ?
C5 C4 H4 123.0 . . ?
C4 C5 H5 124.0 . . ?
C6 C5 C4 112.0(2) . . ?
C6 C5 H5 124.0 . . ?
C5 C6 Br1 126.71(19) . . ?
C5 C6 S1 113.04(19) . . ?
S1 C6 Br1 120.26(15) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
C8 C7 P1 110.20(14) . . ?
P1 C7 H7A 109.6 . . ?
P1 C7 H7B 109.6 . . ?
C7 C8 H8A 110.4 . . ?
C7 C8 H8B 110.4 . . ?
C7 C8 P2 106.74(14) . . ?
H8A C8 H8B 108.6 . . ?
P2 C8 H8A 110.4 . . ?
P2 C8 H8B 110.4 . . ?
C10 C9 P1 118.36(17) . . ?
C14 C9 C10 118.7(2) . . ?
C14 C9 P1 122.92(17) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.5(2) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.9(2) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 120.5(2) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 P1 120.38(17) . . ?
C20 C15 C16 118.6(2) . . ?
C20 C15 P1 121.02(16) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.7(2) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(2) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.7(2) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.1(2) . . ?
C20 C19 H19 120.0 . . ?
C15 C20 C19 120.9(2) . . ?
C15 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C22 C21 P2 118.43(16) . . ?
C26 C21 C22 118.8(2) . . ?
C26 C21 P2 122.65(16) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.8(2) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.3(2) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.6(2) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.4(2) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 120.2(2) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C32 118.6(2) . . ?
C28 C27 P2 121.27(17) . . ?
C32 C27 P2 120.07(18) . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.6(2) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0(3) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.1(2) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.2(2) . . ?
C32 C31 H31 119.9 . . ?
C27 C32 H32 119.8 . . ?
C31 C32 C27 120.4(2) . . ?
C31 C32 H32 119.8 . . ?
C7 P1 Ru1 108.17(7) . . ?
C9 P1 C7 101.44(10) . . ?
C9 P1 C15 101.49(10) . . ?
C9 P1 Ru1 120.18(7) . . ?
C15 P1 C7 102.27(10) . . ?
C15 P1 Ru1 120.43(7) . . ?
C8 P2 C21 98.45(10) . . ?
C8 P2 Ru1 104.83(7) . . ?
C21 P2 Ru1 125.31(7) . . ?
C27 P2 C8 104.92(10) . . ?
C27 P2 C21 99.85(10) . . ?
C27 P2 Ru1 120.01(7) . . ?
C1 Ru1 C1 180.00(11) 2_566 . ?
C1 Ru1 P1 87.06(6) 2_566 2_566 ?
C1 Ru1 P1 92.94(6) 2_566 . ?
C1 Ru1 P1 87.06(6) . . ?
C1 Ru1 P1 92.94(6) . 2_566 ?
C1 Ru1 P2 98.83(6) 2_566 . ?
C1 Ru1 P2 98.83(6) . 2_566 ?
C1 Ru1 P2 81.17(6) 2_566 2_566 ?
C1 Ru1 P2 81.17(6) . . ?
P1 Ru1 P1 180.0 2_566 . ?
P2 Ru1 P1 83.072(17) . . ?
P2 Ru1 P1 96.928(17) 2_566 . ?
P2 Ru1 P1 96.928(17) . 2_566 ?
P2 Ru1 P1 83.071(17) 2_566 2_566 ?
P2 Ru1 P2 180.0 . 2_566 ?
C6 S1 C3 91.38(12) . . ?

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
Br1 C6 S1 C3 179.31(16) . . . . ?
C2 C3 C4 C5 175.6(2) . . . . ?
C2 C3 S1 C6 -175.9(2) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
C4 C3 S1 C6 0.8(2) . . . . ?
C4 C5 C6 Br1 -179.6(2) . . . . ?
C4 C5 C6 S1 0.4(3) . . . . ?
C5 C6 S1 C3 -0.7(2) . . . . ?
C7 C8 P2 C21 -76.17(15) . . . . ?
C7 C8 P2 C27 -178.80(14) . . . . ?
C7 C8 P2 Ru1 53.90(14) . . . . ?
C8 C7 P1 C9 155.79(15) . . . . ?
C8 C7 P1 C15 -99.62(15) . . . . ?
C8 C7 P1 Ru1 28.47(16) . . . . ?
C9 C10 C11 C12 0.7(4) . . . . ?
C10 C9 C14 C13 1.4(3) . . . . ?
C10 C9 P1 C7 -55.9(2) . . . . ?
C10 C9 P1 C15 -161.07(18) . . . . ?
C10 C9 P1 Ru1 63.2(2) . . . . ?
C10 C11 C12 C13 0.9(4) . . . . ?
C11 C12 C13 C14 -1.3(4) . . . . ?
C12 C13 C14 C9 0.1(4) . . . . ?
C14 C9 C10 C11 -1.8(4) . . . . ?
C14 C9 P1 C7 126.06(19) . . . . ?
C14 C9 P1 C15 20.8(2) . . . . ?
C14 C9 P1 Ru1 -114.88(17) . . . . ?
C15 C16 C17 C18 0.4(4) . . . . ?
C16 C15 C20 C19 -1.0(3) . . . . ?
C16 C15 P1 C7 -47.97(19) . . . . ?
C16 C15 P1 C9 56.58(19) . . . . ?
C16 C15 P1 Ru1 -167.83(15) . . . . ?
C16 C17 C18 C19 -1.2(4) . . . . ?
C17 C18 C19 C20 0.9(4) . . . . ?
C18 C19 C20 C15 0.2(4) . . . . ?
C20 C15 C16 C17 0.7(3) . . . . ?
C20 C15 P1 C7 133.63(18) . . . . ?
C20 C15 P1 C9 -121.82(18) . . . . ?
C20 C15 P1 Ru1 13.8(2) . . . . ?
C21 C22 C23 C24 -0.1(4) . . . . ?
C22 C21 C26 C25 0.2(3) . . . . ?
C22 C21 P2 C8 -61.40(18) . . . . ?
C22 C21 P2 C27 45.46(19) . . . . ?
C22 C21 P2 Ru1 -176.38(14) . . . . ?
C22 C23 C24 C25 0.2(4) . . . . ?
C23 C24 C25 C26 -0.1(4) . . . . ?
C24 C25 C26 C21 -0.1(3) . . . . ?
C26 C21 C22 C23 -0.1(3) . . . . ?
C26 C21 P2 C8 115.26(19) . . . . ?
C26 C21 P2 C27 -137.88(18) . . . . ?
C26 C21 P2 Ru1 0.3(2) . . . . ?
C27 C28 C29 C30 0.4(4) . . . . ?
C28 C27 C32 C31 0.9(3) . . . . ?
C28 C27 P2 C8 -39.3(2) . . . . ?
C28 C27 P2 C21 -140.92(18) . . . . ?
C28 C27 P2 Ru1 78.03(18) . . . . ?
C28 C29 C30 C31 0.5(4) . . . . ?
C29 C30 C31 C32 -0.7(4) . . . . ?
C30 C31 C32 C27 0.0(4) . . . . ?
C32 C27 C28 C29 -1.2(3) . . . . ?
C32 C27 P2 C8 141.84(18) . . . . ?
C32 C27 P2 C21 40.27(19) . . . . ?
C32 C27 P2 Ru1 -100.78(17) . . . . ?
P1 C7 C8 P2 -52.87(16) . . . . ?
P1 C9 C10 C11 -179.9(2) . . . . ?
P1 C9 C14 C13 179.45(18) . . . . ?
P1 C15 C16 C17 -177.77(17) . . . . ?
P1 C15 C20 C19 177.44(18) . . . . ?
P2 C21 C22 C23 176.73(18) . . . . ?
P2 C21 C26 C25 -176.46(17) . . . . ?
P2 C27 C28 C29 -179.98(18) . . . . ?
P2 C27 C32 C31 179.77(18) . . . . ?
S1 C3 C4 C5 -0.7(3) . . . . ?

