# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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. 
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#######################################################################

data_[trans-Ru(dmpe)2(CCtBu)(CC-C8H12-CCH)]_(2a)
_database_code_depnum_ccdc_archive 'CCDC 1961817'
loop_
_audit_author_name
_audit_author_address
'Dr Synove Scottwell'
;University of New South Wales
Australia
;
_audit_update_record             
;
2019-10-29 deposited with the CCDC.	2020-02-03 downloaded from the CCDC.
;
_audit_creation_date             2017-06-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H54 P4 Ru'
_chemical_formula_sum            'C30 H54 P4 Ru'
_chemical_formula_weight         639.68
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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                   9.471(3)
_cell_length_b                   9.9463(13)
_cell_length_c                   18.892(4)
_cell_angle_alpha                89.006(15)
_cell_angle_beta                 89.266(19)
_cell_angle_gamma                79.674(15)
_cell_volume                     1750.4(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9438
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.898
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            125061
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.551
_diffrn_reflns_theta_min         1.078
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5832
_reflns_number_total             7217
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.092
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         7217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0550
_refine_ls_restrained_S_all      1.181
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0476P)²+4.6124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1504
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,
 H17B), C18(H18A,H18B), C20(H20A,H20B), C21(H21A,H21B), C26(H26A,H26B),
 C28(H28A,H28B)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C19(H19A,H19B,H19C),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
2.c :
 C14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.38965(4) 0.38061(3) 0.22286(2) 0.03627(12) Uani 1 1 d . . . . .
P1 P 0.51463(14) 0.30460(16) 0.32372(7) 0.0545(3) Uani 1 1 d . . . . .
P2 P 0.27390(15) 0.19853(13) 0.24408(7) 0.0495(3) Uani 1 1 d . . . . .
P3 P 0.26557(14) 0.45432(14) 0.12142(7) 0.0502(3) Uani 1 1 d . . . . .
P4 P 0.50458(14) 0.56250(13) 0.20125(8) 0.0494(3) Uani 1 1 d . . . . .
C1 C 0.5456(5) 0.2500(4) 0.1659(2) 0.0397(9) Uani 1 1 d . . . . .
C2 C 0.6356(5) 0.1703(5) 0.1361(3) 0.0484(11) Uani 1 1 d . . . . .
C3 C 0.7484(6) 0.0701(6) 0.1013(3) 0.0619(14) Uani 1 1 d . . . . .
C4 C 0.6994(10) 0.0252(12) 0.0330(6) 0.165(6) Uani 1 1 d . . . . .
H4A H 0.632466 -0.035346 0.041768 0.248 Uiso 1 1 calc GR . . . .
H4B H 0.780386 -0.021759 0.006828 0.248 Uiso 1 1 calc GR . . . .
H4C H 0.653495 0.103401 0.006238 0.248 Uiso 1 1 calc GR . . . .
C5 C 0.8017(16) -0.0423(12) 0.1494(7) 0.236(10) Uani 1 1 d . . . . .
H5A H 0.739615 -0.108658 0.148315 0.354 Uiso 1 1 calc GR . . . .
H5B H 0.804057 -0.008538 0.196535 0.354 Uiso 1 1 calc GR . . . .
H5C H 0.896838 -0.084224 0.134994 0.354 Uiso 1 1 calc GR . . . .
C6 C 0.8768(9) 0.1374(12) 0.0817(6) 0.148(5) Uani 1 1 d . . . . .
H6A H 0.942796 0.076700 0.052740 0.221 Uiso 1 1 calc GR . . . .
H6B H 0.923988 0.156627 0.124025 0.221 Uiso 1 1 calc GR . . . .
H6C H 0.844216 0.221043 0.055959 0.221 Uiso 1 1 calc GR . . . .
C7 C 0.2377(5) 0.5066(4) 0.2825(2) 0.0396(9) Uani 1 1 d . . . . .
C8 C 0.1508(5) 0.5801(5) 0.3182(3) 0.0458(11) Uani 1 1 d . . . . .
C9 C 0.0483(5) 0.6748(5) 0.3616(2) 0.0439(10) Uani 1 1 d . . . . .
C10 C 0.0844(8) 0.6610(7) 0.4407(3) 0.087(2) Uani 1 1 d . . . . .
H10A H 0.079454 0.569035 0.457091 0.105 Uiso 1 1 calc R . . . .
H10B H 0.181770 0.676008 0.447415 0.105 Uiso 1 1 calc R . . . .
C11 C -0.0194(8) 0.7640(7) 0.4846(3) 0.081(2) Uani 1 1 d . . . . .
H11A H -0.065942 0.715651 0.520449 0.098 Uiso 1 1 calc R . . . .
H11B H 0.033635 0.824549 0.508429 0.098 Uiso 1 1 calc R . . . .
C12 C -0.1314(5) 0.8470(5) 0.4379(2) 0.0464(11) Uani 1 1 d . . . . .
C13 C -0.2340(6) 0.9457(6) 0.4788(3) 0.0559(13) Uani 1 1 d . . . . .
C14 C -0.3136(6) 1.0284(6) 0.5103(3) 0.0663(16) Uani 1 1 d . . . . .
H14 H -0.376519 1.093763 0.535219 0.080 Uiso 1 1 calc R . . . .
C15 C -0.2088(7) 0.7498(9) 0.4006(5) 0.117(4) Uani 1 1 d . . . . .
H15A H -0.282110 0.800947 0.370278 0.140 Uiso 1 1 calc R . . . .
H15B H -0.255628 0.698987 0.435166 0.140 Uiso 1 1 calc R . . . .
C16 C -0.1017(7) 0.6492(9) 0.3554(5) 0.121(4) Uani 1 1 d . . . . .
H16A H -0.104977 0.556249 0.370688 0.145 Uiso 1 1 calc R . . . .
H16B H -0.130163 0.658780 0.306133 0.145 Uiso 1 1 calc R . . . .
C17 C -0.0555(8) 0.9221(6) 0.3832(4) 0.089(2) Uani 1 1 d . . . . .
H17A H -0.005075 0.985225 0.406666 0.107 Uiso 1 1 calc R . . . .
H17B H -0.125446 0.974485 0.351690 0.107 Uiso 1 1 calc R . . . .
C18 C 0.0519(8) 0.8200(6) 0.3402(4) 0.087(2) Uani 1 1 d . . . . .
H18A H 0.029612 0.832677 0.290250 0.104 Uiso 1 1 calc R . . . .
H18B H 0.147948 0.838485 0.346886 0.104 Uiso 1 1 calc R . . . .
C19 C 0.7085(6) 0.2735(7) 0.3252(4) 0.0764(18) Uani 1 1 d . . . . .
H19A H 0.741634 0.359048 0.327138 0.115 Uiso 1 1 calc GR . . . .
H19B H 0.745439 0.226306 0.283078 0.115 Uiso 1 1 calc GR . . . .
H19C H 0.741325 0.218565 0.366013 0.115 Uiso 1 1 calc GR . . . .
C20 C 0.4788(10) 0.1285(11) 0.3405(7) 0.160(6) Uani 1 1 d . . . . .
H20A H 0.554620 0.065108 0.317530 0.192 Uiso 1 1 calc R . . . .
H20B H 0.486889 0.110106 0.391026 0.192 Uiso 1 1 calc R . . . .
C21 C 0.3557(13) 0.1001(8) 0.3202(4) 0.118(3) Uani 1 1 d . . . . .
H21A H 0.288709 0.114871 0.359743 0.142 Uiso 1 1 calc R . . . .
H21B H 0.369779 0.003843 0.308903 0.142 Uiso 1 1 calc R . . . .
C22 C 0.0852(8) 0.2298(8) 0.2708(5) 0.110(3) Uani 1 1 d . . . . .
H22A H 0.028043 0.274904 0.232815 0.165 Uiso 1 1 calc GR . . . .
H22B H 0.072584 0.286612 0.311795 0.165 Uiso 1 1 calc GR . . . .
H22C H 0.055766 0.144340 0.281902 0.165 Uiso 1 1 calc GR . . . .
C23 C 0.2780(7) 0.0668(6) 0.1785(4) 0.0745(18) Uani 1 1 d . . . . .
H23A H 0.240089 -0.008472 0.198968 0.112 Uiso 1 1 calc GR . . . .
H23B H 0.375171 0.035733 0.163128 0.112 Uiso 1 1 calc GR . . . .
H23C H 0.220803 0.103453 0.138696 0.112 Uiso 1 1 calc GR . . . .
C24 C 0.4731(12) 0.3924(14) 0.4062(4) 0.198(8) Uani 1 1 d . . . . .
H24A H 0.528854 0.342643 0.443413 0.297 Uiso 1 1 calc GR . . . .
H24B H 0.372815 0.398658 0.416990 0.297 Uiso 1 1 calc GR . . . .
H24C H 0.495500 0.482610 0.402114 0.297 Uiso 1 1 calc GR . . . .
C25 C 0.2751(10) 0.3471(10) 0.0439(4) 0.115(3) Uani 1 1 d . . . . .
H25A H 0.214554 0.280197 0.051096 0.173 Uiso 1 1 calc GR . . . .
H25B H 0.372342 0.301738 0.036467 0.173 Uiso 1 1 calc GR . . . .
H25C H 0.243343 0.402782 0.003099 0.173 Uiso 1 1 calc GR . . . .
C26 C 0.3395(16) 0.5944(13) 0.0854(7) 0.215(8) Uani 1 1 d . . . . .
H26A H 0.400218 0.560166 0.045529 0.258 Uiso 1 1 calc R . . . .
H26B H 0.260515 0.660396 0.066505 0.258 Uiso 1 1 calc R . . . .
C28 C 0.4161(10) 0.6623(8) 0.1265(5) 0.111(3) Uani 1 1 d . . . . .
H28A H 0.352874 0.742005 0.144837 0.133 Uiso 1 1 calc R . . . .
H28B H 0.488743 0.694479 0.097411 0.133 Uiso 1 1 calc R . . . .
C29 C 0.5036(8) 0.6911(7) 0.2692(5) 0.097(3) Uani 1 1 d . . . . .
H29A H 0.561066 0.651661 0.308350 0.146 Uiso 1 1 calc GR . . . .
H29B H 0.406841 0.722480 0.285207 0.146 Uiso 1 1 calc GR . . . .
H29C H 0.542212 0.766785 0.249721 0.146 Uiso 1 1 calc GR . . . .
C30 C 0.6925(7) 0.5327(7) 0.1737(4) 0.082(2) Uani 1 1 d . . . . .
H30A H 0.719786 0.618151 0.160374 0.123 Uiso 1 1 calc GR . . . .
H30B H 0.705612 0.472645 0.133980 0.123 Uiso 1 1 calc GR . . . .
H30C H 0.751072 0.491704 0.212154 0.123 Uiso 1 1 calc GR . . . .
C31 C 0.0739(8) 0.5208(12) 0.1256(4) 0.142(5) Uani 1 1 d . . . . .
H31A H 0.041591 0.556803 0.080019 0.214 Uiso 1 1 calc GR . . . .
H31B H 0.055351 0.592135 0.159898 0.214 Uiso 1 1 calc GR . . . .
H31C H 0.023702 0.448557 0.139223 0.214 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P1 2.3001(14) . ?
Ru1 P2 2.3060(14) . ?
Ru1 P3 2.3001(14) . ?
Ru1 P4 2.3008(14) . ?
Ru1 C1 2.085(4) . ?
Ru1 C7 2.067(4) . ?
P1 C19 1.807(6) . ?
P1 C20 1.864(9) . ?
P1 C24 1.804(8) . ?
P2 C21 1.826(8) . ?
P2 C22 1.824(7) . ?
P2 C23 1.814(6) . ?
P3 C25 1.819(7) . ?
P3 C26 1.788(9) . ?
P3 C31 1.818(7) . ?
P4 C28 1.835(7) . ?
P4 C29 1.826(6) . ?
P4 C30 1.822(6) . ?
C1 C2 1.196(6) . ?
C2 C3 1.480(6) . ?
C3 C4 1.479(10) . ?
C3 C5 1.451(11) . ?
C3 C6 1.528(11) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.206(6) . ?
C8 C9 1.476(6) . ?
C9 C10 1.535(8) . ?
C9 C16 1.494(8) . ?
C9 C18 1.499(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.534(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.507(8) . ?
C12 C13 1.474(6) . ?
C12 C15 1.503(8) . ?
C12 C17 1.513(8) . ?
C13 C14 1.175(7) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.551(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.538(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.311(11) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C28 1.339(12) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 P2 84.44(6) . . ?
P1 Ru1 P3 179.36(5) . . ?
P1 Ru1 P4 95.80(6) . . ?
P3 Ru1 P2 95.24(5) . . ?
P3 Ru1 P4 84.52(5) . . ?
P4 Ru1 P2 179.75(6) . . ?
C1 Ru1 P1 87.66(13) . . ?
C1 Ru1 P2 88.51(13) . . ?
C1 Ru1 P3 91.78(13) . . ?
C1 Ru1 P4 91.49(13) . . ?
C7 Ru1 P1 90.42(13) . . ?
C7 Ru1 P2 90.83(13) . . ?
C7 Ru1 P3 90.13(13) . . ?
C7 Ru1 P4 89.18(13) . . ?
C7 Ru1 C1 178.02(18) . . ?
C19 P1 Ru1 121.6(2) . . ?
C19 P1 C20 100.7(4) . . ?
C20 P1 Ru1 105.4(3) . . ?
C24 P1 Ru1 120.5(3) . . ?
C24 P1 C19 100.8(4) . . ?
C24 P1 C20 105.2(7) . . ?
C21 P2 Ru1 109.0(3) . . ?
C22 P2 Ru1 119.7(2) . . ?
C22 P2 C21 101.0(5) . . ?
C23 P2 Ru1 120.6(2) . . ?
C23 P2 C21 101.9(4) . . ?
C23 P2 C22 101.7(3) . . ?
C25 P3 Ru1 121.6(3) . . ?
C26 P3 Ru1 107.5(3) . . ?
C26 P3 C25 100.1(6) . . ?
C26 P3 C31 103.6(6) . . ?
C31 P3 Ru1 120.3(3) . . ?
C31 P3 C25 100.7(4) . . ?
C28 P4 Ru1 108.2(3) . . ?
C29 P4 Ru1 119.6(3) . . ?
C29 P4 C28 103.0(4) . . ?
C30 P4 Ru1 120.1(2) . . ?
C30 P4 C28 102.4(4) . . ?
C30 P4 C29 101.2(3) . . ?
C2 C1 Ru1 176.6(4) . . ?
C1 C2 C3 178.4(6) . . ?
C2 C3 C6 109.9(5) . . ?
C4 C3 C2 111.7(5) . . ?
C4 C3 C6 104.6(7) . . ?
C5 C3 C2 110.7(6) . . ?
C5 C3 C4 113.3(9) . . ?
C5 C3 C6 106.3(9) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 Ru1 178.8(4) . . ?
C7 C8 C9 177.5(5) . . ?
C8 C9 C10 112.1(4) . . ?
C8 C9 C16 112.1(4) . . ?
C8 C9 C18 110.3(4) . . ?
C16 C9 C10 106.3(6) . . ?
C16 C9 C18 109.1(6) . . ?
C18 C9 C10 106.8(5) . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 C9 111.4(5) . . ?
C11 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 C10 110.5(5) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C11 C12 C17 108.1(5) . . ?
C13 C12 C11 111.8(4) . . ?
C13 C12 C15 110.2(4) . . ?
C13 C12 C17 109.8(4) . . ?
C15 C12 C11 108.0(6) . . ?
C15 C12 C17 108.8(6) . . ?
C14 C13 C12 177.5(6) . . ?
C13 C14 H14 180.0 . . ?
C12 C15 H15A 109.6 . . ?
C12 C15 H15B 109.6 . . ?
C12 C15 C16 110.2(5) . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
C9 C16 C15 111.7(5) . . ?
C9 C16 H16A 109.3 . . ?
C9 C16 H16B 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C12 C17 H17A 109.6 . . ?
C12 C17 H17B 109.6 . . ?
C12 C17 C18 110.2(5) . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
C9 C18 C17 112.0(5) . . ?
C9 C18 H18A 109.2 . . ?
C9 C18 H18B 109.2 . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
P1 C19 H19A 109.5 . . ?
P1 C19 H19B 109.5 . . ?
P1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
P1 C20 H20A 107.7 . . ?
P1 C20 H20B 107.7 . . ?
H20A C20 H20B 107.1 . . ?
C21 C20 P1 118.3(6) . . ?
C21 C20 H20A 107.7 . . ?
C21 C20 H20B 107.7 . . ?
P2 C21 H21A 108.3 . . ?
P2 C21 H21B 108.3 . . ?
C20 C21 P2 115.7(6) . . ?
C20 C21 H21A 108.3 . . ?
C20 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
P2 C22 H22A 109.5 . . ?
P2 C22 H22B 109.5 . . ?
P2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P2 C23 H23A 109.5 . . ?
P2 C23 H23B 109.5 . . ?
P2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P1 C24 H24A 109.5 . . ?
P1 C24 H24B 109.5 . . ?
P1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P3 C25 H25A 109.5 . . ?
P3 C25 H25B 109.5 . . ?
P3 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
P3 C26 H26A 107.3 . . ?
P3 C26 H26B 107.3 . . ?
H26A C26 H26B 106.9 . . ?
C28 C26 P3 120.0(7) . . ?
C28 C26 H26A 107.3 . . ?
C28 C26 H26B 107.3 . . ?
P4 C28 H28A 108.6 . . ?
P4 C28 H28B 108.6 . . ?
C26 C28 P4 114.8(6) . . ?
C26 C28 H28A 108.6 . . ?
C26 C28 H28B 108.6 . . ?
H28A C28 H28B 107.5 . . ?
P4 C29 H29A 109.5 . . ?
P4 C29 H29B 109.5 . . ?
P4 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
P4 C30 H30A 109.5 . . ?
P4 C30 H30B 109.5 . . ?
P4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
P3 C31 H31A 109.5 . . ?
P3 C31 H31B 109.5 . . ?
P3 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 P1 C20 C21 -30.0(12) . . . . ?
Ru1 P2 C21 C20 -13.2(11) . . . . ?
Ru1 P3 C26 C28 -19.5(15) . . . . ?
Ru1 P4 C28 C26 -20.4(12) . . . . ?
P1 C20 C21 P2 28.5(15) . . . . ?
P3 C26 C28 P4 26.4(17) . . . . ?
C8 C9 C10 C11 177.7(6) . . . . ?
C8 C9 C16 C15 -179.5(7) . . . . ?
C8 C9 C18 C17 179.0(6) . . . . ?
C9 C10 C11 C12 1.9(9) . . . . ?
C10 C9 C16 C15 57.7(9) . . . . ?
C10 C9 C18 C17 -59.0(8) . . . . ?
C10 C11 C12 C13 179.3(6) . . . . ?
C10 C11 C12 C15 57.8(8) . . . . ?
C10 C11 C12 C17 -59.8(7) . . . . ?
C11 C12 C15 C16 -59.6(9) . . . . ?
C11 C12 C17 C18 57.8(8) . . . . ?
C12 C15 C16 C9 0.6(12) . . . . ?
C12 C17 C18 C9 2.3(9) . . . . ?
C13 C12 C15 C16 178.0(7) . . . . ?
C13 C12 C17 C18 -180.0(6) . . . . ?
C15 C12 C17 C18 -59.3(8) . . . . ?
C16 C9 C10 C11 -59.6(8) . . . . ?
C16 C9 C18 C17 55.5(8) . . . . ?
C17 C12 C15 C16 57.6(9) . . . . ?
C18 C9 C10 C11 56.8(8) . . . . ?
C18 C9 C16 C15 -57.1(10) . . . . ?
C19 P1 C20 C21 -157.3(11) . . . . ?
C22 P2 C21 C20 -140.2(11) . . . . ?
C23 P2 C21 C20 115.2(10) . . . . ?
C24 P1 C20 C21 98.3(12) . . . . ?
C25 P3 C26 C28 -147.5(13) . . . . ?
C29 P4 C28 C26 -147.9(11) . . . . ?
C30 P4 C28 C26 107.4(11) . . . . ?
C31 P3 C26 C28 108.9(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_complex_3b
_database_code_depnum_ccdc_archive 'CCDC 1961818'
loop_
_audit_author_name
_audit_author_address
'Dr Synove Scottwell'
;University of New South Wales
Australia
;
_audit_update_record             
;
2019-10-29 deposited with the CCDC.	2020-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H92 B10 P8 Ru2'
_chemical_formula_weight         1155.15

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'
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'

_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                   9.0326(8)
_cell_length_b                   9.5696(7)
_cell_length_c                   17.8617(18)
_cell_angle_alpha                80.212(3)
_cell_angle_beta                 87.485(4)
_cell_angle_gamma                76.091(4)
_cell_volume                     1476.8(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9998
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      26.47

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_F_000             602
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.756
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14559
_diffrn_reflns_av_unetI/netI     0.1187
_diffrn_reflns_av_R_equivalents  0.1171
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.331
_diffrn_reflns_theta_max         25.160
_diffrn_reflns_theta_full        25.160
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             5261
_reflns_number_gt                3646
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0646P)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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5261
_refine_ls_number_parameters     291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_ref         0.1589
_refine_ls_wR_factor_gt          0.1393
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_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
Ru1 Ru 0.39855(5) 0.54587(5) 0.74980(2) 0.01669(17) Uani 1 1 d . . . . .
P1 P 0.3385(2) 0.37569(17) 0.68601(9) 0.0263(4) Uani 1 1 d . . . . .
P2 P 0.19765(19) 0.50509(17) 0.82797(8) 0.0224(4) Uani 1 1 d . . . . .
P3 P 0.60226(19) 0.58419(17) 0.67313(9) 0.0246(4) Uani 1 1 d . . . . .
P4 P 0.45985(19) 0.71538(16) 0.81337(8) 0.0220(4) Uani 1 1 d . . . . .
C1 C 0.0846(7) 0.8968(6) 0.5718(3) 0.0200(12) Uani 1 1 d . . . . .
C2 C 0.1659(7) 0.7983(6) 0.6363(3) 0.0234(13) Uani 1 1 d . . . . .
C3 C 0.2515(7) 0.7073(6) 0.6809(3) 0.0181(12) Uani 1 1 d . . . . .
C4 C 0.2638(13) 0.4329(8) 0.5909(5) 0.074(3) Uani 1 1 d . . . . .
H4A H 0.343006 0.461291 0.556555 0.111 Uiso 1 1 calc R U . . .
H4B H 0.175934 0.516275 0.590178 0.111 Uiso 1 1 calc R U . . .
H4C H 0.231973 0.352117 0.574299 0.111 Uiso 1 1 calc R U . . .
C5 C 0.4721(11) 0.2060(8) 0.6760(5) 0.059(2) Uani 1 1 d . . . . .
H5A H 0.417164 0.137984 0.661469 0.089 Uiso 1 1 calc R U . . .
H5B H 0.524435 0.163372 0.724356 0.089 Uiso 1 1 calc R U . . .
H5C H 0.547262 0.224512 0.636572 0.089 Uiso 1 1 calc R U . . .
C6 C 0.1897(11) 0.3031(11) 0.7392(6) 0.078(3) Uani 1 1 d . . . . .
H6A H 0.127628 0.272586 0.703480 0.093 Uiso 1 1 calc R U . . .
H6B H 0.237932 0.215191 0.775433 0.093 Uiso 1 1 calc R U . . .
C7 C 0.0913(9) 0.4042(9) 0.7803(5) 0.0459(19) Uani 1 1 d . . . . .
H7A H 0.033759 0.350694 0.818718 0.055 Uiso 1 1 calc R U . . .
H7B H 0.016727 0.474217 0.744821 0.055 Uiso 1 1 calc R U . . .
C8 C 0.0455(8) 0.6539(7) 0.8504(4) 0.0406(17) Uani 1 1 d . . . . .
H8A H -0.040602 0.615299 0.872680 0.061 Uiso 1 1 calc R U . . .
H8B H 0.012274 0.723287 0.803856 0.061 Uiso 1 1 calc R U . . .
H8C H 0.082473 0.703568 0.886774 0.061 Uiso 1 1 calc R U . . .
C9 C 0.2348(10) 0.3949(9) 0.9212(4) 0.058(2) Uani 1 1 d . . . . .
H9A H 0.279816 0.446576 0.953622 0.087 Uiso 1 1 calc R U . . .
H9B H 0.305675 0.301610 0.916533 0.087 Uiso 1 1 calc R U . . .
H9C H 0.138868 0.377017 0.943832 0.087 Uiso 1 1 calc R U . . .
C10 C 0.5655(8) 0.7139(8) 0.5846(4) 0.0451(19) Uani 1 1 d . . . . .
H10A H 0.661645 0.735292 0.564226 0.068 Uiso 1 1 calc R U . . .
H10B H 0.495067 0.804320 0.594318 0.068 Uiso 1 1 calc R U . . .
H10C H 0.520069 0.671773 0.547621 0.068 Uiso 1 1 calc R U . . .
C11 C 0.7440(9) 0.4351(7) 0.6442(4) 0.0432(18) Uani 1 1 d . . . . .
H11A H 0.701146 0.395787 0.605208 0.065 Uiso 1 1 calc R U . . .
H11B H 0.774803 0.358261 0.688226 0.065 Uiso 1 1 calc R U . . .
H11C H 0.833152 0.470373 0.623529 0.065 Uiso 1 1 calc R U . . .
C12 C 0.7167(7) 0.6681(7) 0.7261(4) 0.0353(16) Uani 1 1 d . . . . .
H12A H 0.775693 0.593550 0.766039 0.042 Uiso 1 1 calc R U . . .
H12B H 0.789547 0.709498 0.691356 0.042 Uiso 1 1 calc R U . . .
C13 C 0.6128(8) 0.7866(7) 0.7615(4) 0.0339(16) Uani 1 1 d . . . . .
H13A H 0.568546 0.869641 0.721590 0.041 Uiso 1 1 calc R U . . .
H13B H 0.671329 0.822049 0.796829 0.041 Uiso 1 1 calc R U . . .
C14 C 0.3224(8) 0.8814(6) 0.8256(4) 0.0352(16) Uani 1 1 d . . . . .
H14A H 0.246387 0.858702 0.863628 0.053 Uiso 1 1 calc R U . . .
H14B H 0.271462 0.926638 0.777100 0.053 Uiso 1 1 calc R U . . .
H14C H 0.374575 0.949023 0.842649 0.053 Uiso 1 1 calc R U . . .
C15 C 0.5428(9) 0.6528(7) 0.9072(3) 0.0350(16) Uani 1 1 d . . . . .
H15A H 0.576452 0.732247 0.924173 0.052 Uiso 1 1 calc R U . . .
H15B H 0.630458 0.569970 0.905371 0.052 Uiso 1 1 calc R U . . .
H15C H 0.466453 0.622224 0.942757 0.052 Uiso 1 1 calc R U . . .
C16 C 0.5528(7) 0.3779(6) 0.8150(3) 0.0202(12) Uani 1 1 d . . . . .
C17 C 0.6441(7) 0.2797(6) 0.8514(3) 0.0236(13) Uani 1 1 d . . . . .
C18 C 0.7533(7) 0.1543(6) 0.8965(3) 0.0250(13) Uani 1 1 d . . . . .
C19 C 0.6677(9) 0.0472(7) 0.9399(4) 0.0452(19) Uani 1 1 d . . . . .
H19A H 0.594339 0.096468 0.974636 0.068 Uiso 1 1 calc R U . . .
H19B H 0.740288 -0.034810 0.969039 0.068 Uiso 1 1 calc R U . . .
H19C H 0.613323 0.010783 0.903953 0.068 Uiso 1 1 calc R U . . .
C20 C 0.8699(8) 0.0758(7) 0.8433(4) 0.0390(17) Uani 1 1 d . . . . .
H20A H 0.816678 0.039222 0.806948 0.058 Uiso 1 1 calc R U . . .
H20B H 0.941170 -0.006169 0.873209 0.058 Uiso 1 1 calc R U . . .
H20C H 0.926387 0.144200 0.815688 0.058 Uiso 1 1 calc R U . . .
C21 C 0.8381(9) 0.2103(8) 0.9526(4) 0.0407(17) Uani 1 1 d . . . . .
H21A H 0.900596 0.272706 0.924602 0.061 Uiso 1 1 calc R U . . .
H21B H 0.903954 0.127436 0.984702 0.061 Uiso 1 1 calc R U . . .
H21C H 0.764296 0.266855 0.984511 0.061 Uiso 1 1 calc R U . . .
B1 B -0.1113(8) 0.9627(7) 0.5757(4) 0.0242(15) Uani 1 1 d . . . . .
H1 H -0.184252 0.937698 0.626106 0.029 Uiso 1 1 calc R U . . .
B2 B -0.0263(8) 0.8289(7) 0.5182(4) 0.0236(15) Uani 1 1 d . . . . .
H2 H -0.042821 0.714894 0.531091 0.028 Uiso 1 1 calc R U . . .
B3 B 0.1492(8) 0.8638(7) 0.4829(4) 0.0227(15) Uani 1 1 d . . . . .
H3 H 0.248257 0.773270 0.472424 0.027 Uiso 1 1 calc R U . . .
B4 B 0.1732(8) 1.0211(7) 0.5181(4) 0.0264(16) Uani 1 1 d . . . . .
H4 H 0.288895 1.034497 0.530690 0.032 Uiso 1 1 calc R U . . .
B5 B 0.0150(9) 1.0803(7) 0.5757(4) 0.0275(16) Uani 1 1 d . . . . .
H5 H 0.026205 1.131556 0.626400 0.033 Uiso 1 1 calc R U . . .


_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 C3 2.044(6) . ?
Ru1 C16 2.076(6) . ?
Ru1 P2 2.3081(16) . ?
Ru1 P3 2.3082(16) . ?
Ru1 P4 2.3110(15) . ?
Ru1 P1 2.3142(16) . ?
P1 C4 1.802(8) . ?
P1 C5 1.807(8) . ?
P1 C6 1.818(8) . ?
P2 C9 1.810(6) . ?
P2 C8 1.812(7) . ?
P2 C7 1.838(7) . ?
P3 C11 1.804(7) . ?
P3 C10 1.826(6) . ?
P3 C12 1.830(6) . ?
P4 C14 1.806(7) . ?
P4 C15 1.811(6) . ?
P4 C13 1.832(6) . ?
C1 C2 1.458(8) . ?
C1 B2 1.718(8) . ?
C1 B3 1.720(8) . ?
C1 B4 1.726(8) . ?
C1 B5 1.729(9) . ?
C1 B1 1.732(9) . ?
C2 C3 1.219(8) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.426(11) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.499(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.205(8) . ?
C17 C18 1.495(8) . ?
C18 C19 1.519(8) . ?
C18 C21 1.525(9) . ?
C18 C20 1.533(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
B1 B4 1.759(9) 2_576 ?
B1 B3 1.771(8) 2_576 ?
B1 B5 1.784(9) . ?
B1 B2 1.785(10) . ?
B1 H1 1.1200 . ?
B2 B4 1.757(10) 2_576 ?
B2 B5 1.764(9) 2_576 ?
B2 B3 1.766(9) . ?
B2 H2 1.1200 . ?
B3 B5 1.774(10) 2_576 ?
B3 B4 1.788(9) . ?
B3 H3 1.1200 . ?
B4 B5 1.761(10) . ?
B4 H4 1.1200 . ?
B5 H5 1.1200 . ?

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
C3 Ru1 C16 177.2(2) . . ?
C3 Ru1 P2 89.95(15) . . ?
C16 Ru1 P2 92.03(16) . . ?
C3 Ru1 P3 90.99(15) . . ?
C16 Ru1 P3 87.04(16) . . ?
P2 Ru1 P3 179.05(7) . . ?
C3 Ru1 P4 90.92(15) . . ?
C16 Ru1 P4 90.89(16) . . ?
P2 Ru1 P4 96.02(6) . . ?
P3 Ru1 P4 83.79(6) . . ?
C3 Ru1 P1 89.24(15) . . ?
C16 Ru1 P1 88.93(16) . . ?
P2 Ru1 P1 84.22(6) . . ?
P3 Ru1 P1 95.96(6) . . ?
P4 Ru1 P1 179.71(7) . . ?
C4 P1 C5 100.8(4) . . ?
C4 P1 C6 104.0(5) . . ?
C5 P1 C6 99.2(4) . . ?
C4 P1 Ru1 119.3(3) . . ?
C5 P1 Ru1 122.4(3) . . ?
C6 P1 Ru1 108.2(3) . . ?
C9 P2 C8 100.5(4) . . ?
C9 P2 C7 103.2(4) . . ?
C8 P2 C7 101.1(4) . . ?
C9 P2 Ru1 119.9(3) . . ?
C8 P2 Ru1 121.8(2) . . ?
C7 P2 Ru1 107.5(2) . . ?
C11 P3 C10 102.1(3) . . ?
C11 P3 C12 102.0(3) . . ?
C10 P3 C12 102.1(3) . . ?
C11 P3 Ru1 121.9(2) . . ?
C10 P3 Ru1 118.9(2) . . ?
C12 P3 Ru1 107.0(2) . . ?
C14 P4 C15 102.5(3) . . ?
C14 P4 C13 101.7(3) . . ?
C15 P4 C13 101.1(3) . . ?
C14 P4 Ru1 121.4(2) . . ?
C15 P4 Ru1 118.3(2) . . ?
C13 P4 Ru1 108.9(2) . . ?
C2 C1 B2 117.8(4) . . ?
C2 C1 B3 116.5(5) . . ?
B2 C1 B3 61.8(4) . . ?
C2 C1 B4 118.9(5) . . ?
B2 C1 B4 112.8(4) . . ?
B3 C1 B4 62.5(4) . . ?
C2 C1 B5 120.5(5) . . ?
B2 C1 B5 113.2(5) . . ?
B3 C1 B5 113.1(4) . . ?
B4 C1 B5 61.3(4) . . ?
C2 C1 B1 120.4(5) . . ?
B2 C1 B1 62.3(4) . . ?
B3 C1 B1 113.0(4) . . ?
B4 C1 B1 112.2(4) . . ?
B5 C1 B1 62.0(4) . . ?
C3 C2 C1 168.9(6) . . ?
C2 C3 Ru1 175.9(5) . . ?
P1 C4 H4A 109.5 . . ?
P1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
P1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
P1 C5 H5A 109.5 . . ?
P1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
P1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 P1 113.8(6) . . ?
C7 C6 H6A 108.8 . . ?
P1 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
P1 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C6 C7 P2 112.0(6) . . ?
C6 C7 H7A 109.2 . . ?
P2 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
P2 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
P2 C8 H8A 109.5 . . ?
P2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
P2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P2 C9 H9A 109.5 . . ?
P2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
P2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P3 C10 H10A 109.5 . . ?
P3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
P3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P3 C11 H11A 109.5 . . ?
P3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
P3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 P3 109.1(5) . . ?
C13 C12 H12A 109.9 . . ?
P3 C12 H12A 109.9 . . ?
C13 C12 H12B 109.9 . . ?
P3 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
C12 C13 P4 109.5(4) . . ?
C12 C13 H13A 109.8 . . ?
P4 C13 H13A 109.8 . . ?
C12 C13 H13B 109.8 . . ?
P4 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
P4 C14 H14A 109.5 . . ?
P4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
P4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P4 C15 H15A 109.5 . . ?
P4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
P4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 Ru1 178.5(5) . . ?
C16 C17 C18 177.8(6) . . ?
C17 C18 C19 110.1(5) . . ?
C17 C18 C21 109.6(5) . . ?
C19 C18 C21 109.3(5) . . ?
C17 C18 C20 109.9(5) . . ?
C19 C18 C20 109.2(5) . . ?
C21 C18 C20 108.7(6) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C1 B1 B4 104.7(5) . 2_576 ?
C1 B1 B3 105.3(4) . 2_576 ?
B4 B1 B3 60.9(4) 2_576 2_576 ?
C1 B1 B5 58.9(4) . . ?
B4 B1 B5 108.2(4) 2_576 . ?
B3 B1 B5 59.9(4) 2_576 . ?
C1 B1 B2 58.4(4) . . ?
B4 B1 B2 59.4(4) 2_576 . ?
B3 B1 B2 108.2(4) 2_576 . ?
B5 B1 B2 107.5(5) . . ?
C1 B1 H1 124.6 . . ?
B4 B1 H1 122.2 2_576 . ?
B3 B1 H1 121.8 2_576 . ?
B5 B1 H1 121.6 . . ?
B2 B1 H1 122.0 . . ?
C1 B2 B4 105.4(4) . 2_576 ?
C1 B2 B5 105.8(4) . 2_576 ?
B4 B2 B5 60.0(4) 2_576 2_576 ?
C1 B2 B3 59.2(3) . . ?
B4 B2 B3 108.3(4) 2_576 . ?
B5 B2 B3 60.3(4) 2_576 . ?
C1 B2 B1 59.2(4) . . ?
B4 B2 B1 59.5(4) 2_576 . ?
B5 B2 B1 107.9(4) 2_576 . ?
B3 B2 B1 108.4(4) . . ?
C1 B2 H2 123.9 . . ?
B4 B2 H2 122.4 2_576 . ?
B5 B2 H2 122.1 2_576 . ?
B3 B2 H2 121.1 . . ?
B1 B2 H2 121.6 . . ?
C1 B3 B2 59.0(4) . . ?
C1 B3 B1 105.3(4) . 2_576 ?
B2 B3 B1 108.2(5) . 2_576 ?
C1 B3 B5 105.3(5) . 2_576 ?
B2 B3 B5 59.8(4) . 2_576 ?
B1 B3 B5 60.4(4) 2_576 2_576 ?
C1 B3 B4 58.9(3) . . ?
B2 B3 B4 107.6(5) . . ?
B1 B3 B4 59.2(4) 2_576 . ?
B5 B3 B4 107.3(5) 2_576 . ?
C1 B3 H3 124.1 . . ?
B2 B3 H3 121.5 . . ?
B1 B3 H3 122.2 2_576 . ?
B5 B3 H3 122.3 2_576 . ?
B4 B3 H3 122.2 . . ?
C1 B4 B2 106.0(5) . 2_576 ?
C1 B4 B1 105.6(4) . 2_576 ?
B2 B4 B1 61.0(4) 2_576 2_576 ?
C1 B4 B5 59.5(4) . . ?
B2 B4 B5 60.2(4) 2_576 . ?
B1 B4 B5 109.2(5) 2_576 . ?
C1 B4 B3 58.6(3) . . ?
B2 B4 B3 108.7(5) 2_576 . ?
B1 B4 B3 59.9(4) 2_576 . ?
B5 B4 B3 108.4(5) . . ?
C1 B4 H4 124.1 . . ?
B2 B4 H4 121.6 2_576 . ?
B1 B4 H4 121.6 2_576 . ?
B5 B4 H4 120.9 . . ?
B3 B4 H4 121.6 . . ?
C1 B5 B4 59.2(4) . . ?
C1 B5 B2 105.5(5) . 2_576 ?
B4 B5 B2 59.8(4) . 2_576 ?
C1 B5 B3 105.3(5) . 2_576 ?
B4 B5 B3 107.7(5) . 2_576 ?
B2 B5 B3 59.9(4) 2_576 2_576 ?
C1 B5 B1 59.1(4) . . ?
B4 B5 B1 108.1(5) . . ?
B2 B5 B1 107.7(5) 2_576 . ?
B3 B5 B1 59.7(4) 2_576 . ?
C1 B5 H5 123.9 . . ?
B4 B5 H5 121.5 . . ?
B2 B5 H5 122.4 2_576 . ?
B3 B5 H5 122.5 2_576 . ?
B1 B5 H5 121.6 . . ?

_refine_diff_density_max         0.932
_refine_diff_density_min         -1.115
_refine_diff_density_rms         0.141

