# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 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. 
# 
#######################################################################

data_RuareneSPF6
_database_code_depnum_ccdc_archive 'CCDC 1991383'
loop_
_audit_author_name
_audit_author_address
'Tomoyuki Mochida'
;Kobe University
Japan
;
_audit_update_record             
;
2020-03-19 deposited with the CCDC.	2020-10-28 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H17 F6 O P Ru'
_chemical_formula_iupac          ?
_chemical_formula_weight         447.31
_chemical_absolute_configuration syn

_chemical_melting_point          ?

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

_cell_length_a                   9.5873(6)
_cell_length_b                   12.2766(8)
_cell_length_c                   12.9471(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1523.87(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8813
_cell_measurement_theta_min      2.2861
_cell_measurement_theta_max      27.5334
_cell_measurement_temperature    90.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.189
_exptl_crystal_density_diffrn    1.950
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888

_exptl_absorpt_coefficient_mu    1.198
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_T_max  0.81

_exptl_special_details           
;
;

_diffrn_ambient_temperature      90.(2)

_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Bruker Turbo X-ray Source'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            8801
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_full        27.54
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16

_refine_special_details          
;
;

_reflns_number_total             3494
_reflns_number_gt                3486
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0145
_refine_ls_R_factor_gt           0.0144
_refine_ls_wR_factor_gt          0.0364
_refine_ls_wR_factor_ref         0.0364
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_restrained_S_all      1.147
_refine_ls_number_reflns         3494
_refine_ls_number_parameters     210
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0172P)²+0.3264P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.785
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 1476 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(8)

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.4804(2) 0.35895(18) 0.47111(18) 0.0154(4) Uani d . . . 1 . .
H H1 0.56013 0.400897 0.45322 0.018 Uiso calc U . R 1 . .
C C2 0.4120(2) 0.28073(17) 0.40634(18) 0.0153(4) Uani d . . . 1 . .
H H2 0.438446 0.261421 0.338043 0.018 Uiso calc U . R 1 . .
C C3 0.4076(2) 0.36262(17) 0.56729(18) 0.0152(4) Uani d . . . 1 . .
H H3 0.430488 0.407314 0.624747 0.018 Uiso calc U . R 1 . .
C C4 0.2944(2) 0.28734(17) 0.56188(18) 0.0155(4) Uani d . . . 1 . .
H H4 0.228738 0.273197 0.615139 0.019 Uiso calc U . R 1 . .
C C5 0.2971(2) 0.23710(17) 0.46276(17) 0.0152(4) Uani d . . . 1 . .
H H5 0.233351 0.18372 0.438412 0.018 Uiso calc U . R 1 . .
C C6 0.1991(3) 0.47649(19) 0.29187(17) 0.0187(5) Uani d . . . 1 . .
H H6 0.221217 0.451729 0.224309 0.022 Uiso calc U . R 1 . .
C C7 0.2847(2) 0.55535(17) 0.34034(16) 0.0158(4) Uani d . . . 1 . .
H H7 0.364203 0.582708 0.305063 0.019 Uiso calc U . R 1 . .
C C8 0.1337(2) 0.55138(17) 0.49235(17) 0.0132(4) Uani d . . . 1 . .
H H8 0.110899 0.576196 0.559771 0.016 Uiso calc U . R 1 . .
C C9 0.0485(2) 0.47210(17) 0.4436(2) 0.0172(4) Uani d . . . 1 . .
H H9 -0.030984 0.44413 0.478549 0.021 Uiso calc U . R 1 . .
C C10 0.0813(2) 0.43456(19) 0.34331(19) 0.0196(5) Uani d . . . 1 . .
H H10 0.024274 0.381381 0.310786 0.023 Uiso calc U . R 1 . .
C C11 0.25320(19) 0.59406(15) 0.44100(14) 0.0116(4) Uani d . . . 1 . .
C C12 0.3444(2) 0.67987(17) 0.49195(16) 0.0123(4) Uani d . . . 1 . .
H H12 0.319473 0.752309 0.461822 0.015 Uiso calc U . R 1 . .
C C13 0.3470(3) 0.77976(18) 0.64952(18) 0.0200(5) Uani d . . . 1 . .
H H13A 0.448687 0.783183 0.656253 0.03 Uiso calc U . R 1 . .
H H13B 0.304333 0.781503 0.718297 0.03 Uiso calc U . R 1 . .
H H13C 0.314148 0.842246 0.609173 0.03 Uiso calc U . R 1 . .
C C14 0.5000(2) 0.6620(2) 0.4762(2) 0.0207(5) Uani d . . . 1 . .
H H14A 0.520472 0.658835 0.40215 0.031 Uiso calc U . R 1 . .
H H14B 0.52782 0.593375 0.508902 0.031 Uiso calc U . R 1 . .
H H14C 0.551831 0.722368 0.507554 0.031 Uiso calc U . R 1 . .
F F1 0.19495(15) 1.05281(11) 0.91795(9) 0.0200(3) Uani d . . . 1 . .
F F2 0.10989(16) 0.94693(12) 0.78864(12) 0.0241(3) Uani d . . . 1 . .
F F3 0.34332(14) 0.97306(12) 0.80501(11) 0.0197(3) Uani d . . . 1 . .
F F4 0.30951(16) 1.15648(11) 0.80017(11) 0.0220(3) Uani d . . . 1 . .
F F5 0.22650(16) 1.04975(11) 0.67129(9) 0.0222(3) Uani d . . . 1 . .
F F6 0.07671(16) 1.12991(13) 0.78476(13) 0.0289(3) Uani d . . . 1 . .
O O1 0.30876(18) 0.68135(13) 0.59839(12) 0.0155(3) Uani d . . . 1 . .
P P1 0.21031(6) 1.05143(4) 0.79461(4) 0.01207(11) Uani d . . . 1 . .
Ru Ru1 0.26736(2) 0.41269(2) 0.44269(2) 0.00881(5) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C3 . 1.428(3) ?
C1 C2 . 1.434(3) ?
C1 Ru1 . 2.178(2) ?
C1 H1 . 0.95 ?
C2 C5 . 1.426(3) ?
C2 Ru1 . 2.184(2) ?
C2 H2 . 0.95 ?
C3 C4 . 1.427(3) ?
C3 Ru1 . 2.188(2) ?
C3 H3 . 0.95 ?
C4 C5 . 1.424(3) ?
C4 Ru1 . 2.195(2) ?
C4 H4 . 0.95 ?
C5 Ru1 . 2.190(2) ?
C5 H5 . 0.95 ?
C6 C10 . 1.408(3) ?
C6 C7 . 1.416(3) ?
C6 Ru1 . 2.203(2) ?
C6 H6 . 0.95 ?
C7 C11 . 1.420(3) ?
C7 Ru1 . 2.203(2) ?
C7 H7 . 0.95 ?
C8 C9 . 1.419(3) ?
C8 C11 . 1.424(3) ?
C8 Ru1 . 2.226(2) ?
C8 H8 . 0.95 ?
C9 C10 . 1.414(3) ?
C9 Ru1 . 2.2218(19) ?
C9 H9 . 0.95 ?
C10 Ru1 . 2.216(2) ?
C10 H10 . 0.95 ?
C11 C12 . 1.520(3) ?
C11 Ru1 . 2.2309(18) ?
C12 O1 . 1.420(2) ?
C12 C14 . 1.521(3) ?
C12 H12 . 1.0 ?
C13 O1 . 1.426(3) ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
F1 P1 . 1.6038(13) ?
F2 P1 . 1.6059(15) ?
F3 P1 . 1.6032(14) ?
F4 P1 . 1.6040(14) ?
F5 P1 . 1.6042(13) ?
F6 P1 . 1.6078(15) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3 C1 C2 . . 107.89(19) ?
C3 C1 Ru1 . . 71.29(12) ?
C2 C1 Ru1 . . 71.02(12) ?
C3 C1 H1 . . 126.1 ?
C2 C1 H1 . . 126.1 ?
Ru1 C1 H1 . . 123.3 ?
C5 C2 C1 . . 107.8(2) ?
C5 C2 Ru1 . . 71.21(12) ?
C1 C2 Ru1 . . 70.60(12) ?
C5 C2 H2 . . 126.1 ?
C1 C2 H2 . . 126.1 ?
Ru1 C2 H2 . . 123.7 ?
C4 C3 C1 . . 108.0(2) ?
C4 C3 Ru1 . . 71.24(12) ?
C1 C3 Ru1 . . 70.52(12) ?
C4 C3 H3 . . 126.0 ?
C1 C3 H3 . . 126.0 ?
Ru1 C3 H3 . . 123.8 ?
C5 C4 C3 . . 108.13(19) ?
C5 C4 Ru1 . . 70.86(12) ?
C3 C4 Ru1 . . 70.75(12) ?
C5 C4 H4 . . 125.9 ?
C3 C4 H4 . . 125.9 ?
Ru1 C4 H4 . . 124.1 ?
C4 C5 C2 . . 108.2(2) ?
C4 C5 Ru1 . . 71.23(12) ?
C2 C5 Ru1 . . 70.74(12) ?
C4 C5 H5 . . 125.9 ?
C2 C5 H5 . . 125.9 ?
Ru1 C5 H5 . . 123.8 ?
C10 C6 C7 . . 120.3(2) ?
C10 C6 Ru1 . . 71.89(12) ?
C7 C6 Ru1 . . 71.22(12) ?
C10 C6 H6 . . 119.8 ?
C7 C6 H6 . . 119.8 ?
Ru1 C6 H6 . . 129.5 ?
C6 C7 C11 . . 120.8(2) ?
C6 C7 Ru1 . . 71.29(12) ?
C11 C7 Ru1 . . 72.41(11) ?
C6 C7 H7 . . 119.6 ?
C11 C7 H7 . . 119.6 ?
Ru1 C7 H7 . . 129.1 ?
C9 C8 C11 . . 120.5(2) ?
C9 C8 Ru1 . . 71.24(12) ?
C11 C8 Ru1 . . 71.55(11) ?
C9 C8 H8 . . 119.7 ?
C11 C8 H8 . . 119.7 ?
Ru1 C8 H8 . . 130.0 ?
C10 C9 C8 . . 120.3(2) ?
C10 C9 Ru1 . . 71.19(12) ?
C8 C9 Ru1 . . 71.55(12) ?
C10 C9 H9 . . 119.9 ?
C8 C9 H9 . . 119.9 ?
Ru1 C9 H9 . . 129.9 ?
C6 C10 C9 . . 119.6(2) ?
C6 C10 Ru1 . . 70.94(12) ?
C9 C10 Ru1 . . 71.65(12) ?
C6 C10 H10 . . 120.2 ?
C9 C10 H10 . . 120.2 ?
Ru1 C10 H10 . . 129.6 ?
C7 C11 C8 . . 118.45(19) ?
C7 C11 C12 . . 120.55(18) ?
C8 C11 C12 . . 121.00(18) ?
C7 C11 Ru1 . . 70.24(11) ?
C8 C11 Ru1 . . 71.17(11) ?
C12 C11 Ru1 . . 130.75(13) ?
O1 C12 C11 . . 106.97(16) ?
O1 C12 C14 . . 111.55(19) ?
C11 C12 C14 . . 113.96(18) ?
O1 C12 H12 . . 108.1 ?
C11 C12 H12 . . 108.1 ?
C14 C12 H12 . . 108.1 ?
O1 C13 H13A . . 109.5 ?
O1 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
O1 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C12 C14 H14A . . 109.5 ?
C12 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C12 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C12 O1 C13 . . 113.57(17) ?
F3 P1 F1 . . 89.75(8) ?
F3 P1 F4 . . 90.41(8) ?
F1 P1 F4 . . 90.07(7) ?
F3 P1 F5 . . 89.94(8) ?
F1 P1 F5 . . 179.68(9) ?
F4 P1 F5 . . 89.87(8) ?
F3 P1 F2 . . 90.08(8) ?
F1 P1 F2 . . 90.07(8) ?
F4 P1 F2 . . 179.49(9) ?
F5 P1 F2 . . 89.99(8) ?
F3 P1 F6 . . 179.72(9) ?
F1 P1 F6 . . 89.97(8) ?
F4 P1 F6 . . 89.67(9) ?
F5 P1 F6 . . 90.34(8) ?
F2 P1 F6 . . 89.85(9) ?
C1 Ru1 C2 . . 38.38(8) ?
C1 Ru1 C3 . . 38.19(8) ?
C2 Ru1 C3 . . 63.92(9) ?
C1 Ru1 C5 . . 63.87(8) ?
C2 Ru1 C5 . . 38.06(8) ?
C3 Ru1 C5 . . 63.64(8) ?
C1 Ru1 C4 . . 63.76(8) ?
C2 Ru1 C4 . . 63.66(8) ?
C3 Ru1 C4 . . 38.00(8) ?
C5 Ru1 C4 . . 37.91(8) ?
C1 Ru1 C7 . . 105.77(9) ?
C2 Ru1 C7 . . 114.35(8) ?
C3 Ru1 C7 . . 128.36(8) ?
C5 Ru1 C7 . . 147.60(8) ?
C4 Ru1 C7 . . 166.33(8) ?
C1 Ru1 C6 . . 122.41(9) ?
C2 Ru1 C6 . . 105.15(9) ?
C3 Ru1 C6 . . 159.35(9) ?
C5 Ru1 C6 . . 119.59(8) ?
C4 Ru1 C6 . . 155.16(9) ?
C7 Ru1 C6 . . 37.49(8) ?
C1 Ru1 C10 . . 152.86(9) ?
C2 Ru1 C10 . . 118.42(9) ?
C3 Ru1 C10 . . 163.11(9) ?
C5 Ru1 C10 . . 107.04(8) ?
C4 Ru1 C10 . . 126.05(9) ?
C7 Ru1 C10 . . 67.35(9) ?
C6 Ru1 C10 . . 37.17(9) ?
C1 Ru1 C9 . . 169.89(9) ?
C2 Ru1 C9 . . 147.62(8) ?
C3 Ru1 C9 . . 131.96(9) ?
C5 Ru1 C9 . . 116.46(8) ?
C4 Ru1 C9 . . 109.76(9) ?
C7 Ru1 C9 . . 79.25(9) ?
C6 Ru1 C9 . . 66.89(9) ?
C10 Ru1 C9 . . 37.15(9) ?
C1 Ru1 C8 . . 136.29(8) ?
C2 Ru1 C8 . . 174.43(9) ?
C3 Ru1 C8 . . 110.83(8) ?
C5 Ru1 C8 . . 142.53(8) ?
C4 Ru1 C8 . . 113.66(8) ?
C7 Ru1 C8 . . 66.98(8) ?
C6 Ru1 C8 . . 79.23(8) ?
C10 Ru1 C8 . . 67.14(8) ?
C9 Ru1 C8 . . 37.21(8) ?
C1 Ru1 C11 . . 111.17(8) ?
C2 Ru1 C11 . . 140.99(7) ?
C3 Ru1 C11 . . 108.97(7) ?
C5 Ru1 C11 . . 172.56(8) ?
C4 Ru1 C11 . . 135.56(8) ?
C7 Ru1 C11 . . 37.35(7) ?
C6 Ru1 C11 . . 67.57(8) ?
C10 Ru1 C11 . . 79.88(8) ?
C9 Ru1 C11 . . 67.35(7) ?
C8 Ru1 C11 . . 37.28(7) ?


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_RuCarb_90K
_database_code_depnum_ccdc_archive 'CCDC 2027267'
loop_
_audit_author_name
_audit_author_address
'Tomoyuki Mochida'
;Kobe University
Japan
;
_audit_update_record             
;
2020-09-04 deposited with the CCDC.	2020-10-28 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H29 B11 O Ru'
_chemical_formula_iupac          ?
_chemical_formula_weight         445.36

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   9.590(2)
_cell_length_b                   22.809(5)
_cell_length_c                   9.636(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.756(3)
_cell_angle_gamma                90
_cell_volume                     2100.5(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3494
_cell_measurement_theta_min      2.3011
_cell_measurement_theta_max      27.5615
_cell_measurement_temperature    90.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.055
_exptl_crystal_size_mid          0.016
_exptl_crystal_size_min          0.011
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904

_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      90.(2)

_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Bruker Turbo X-ray Source'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            11884
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0740
_diffrn_reflns_theta_min         0.89
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       7

_refine_special_details          
;

Refined as a 2-component twin.
;

_reflns_number_total             4862
_reflns_number_gt                3636
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1059
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.092
_refine_ls_number_reflns         4862
_refine_ls_number_parameters     285
_refine_ls_number_restraints     193
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0201P)²+7.0057P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.090
_refine_diff_density_min         -1.354
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.3128(6) 0.4272(3) 0.7520(9) 0.028(2) Uani d U P D 0.477(9) A 1
C C12 0.4171(17) 0.4700(7) 0.7889(17) 0.025(3) Uani d U P . 0.477(9) A 1
H H12 0.421845 0.479496 0.890529 0.03 Uiso calc U P R 0.477(9) A 1
C C14 0.1767(11) 0.4455(8) 0.7834(19) 0.044(4) Uani d U P D 0.477(9) A 1
H H14A 0.140838 0.474764 0.715154 0.066 Uiso calc U P R 0.477(9) A 1
H H14B 0.182 0.462605 0.876935 0.066 Uiso calc U P R 0.477(9) A 1
H H14C 0.113859 0.411524 0.779693 0.066 Uiso calc U P R 0.477(9) A 1
O O1' 0.3550(6) 0.4553(3) 0.8592(7) 0.023(2) Uani d U P D 0.523(9) A 2
C C12' 0.4107(14) 0.4633(6) 0.7326(14) 0.022(3) Uani d U P . 0.523(9) A 2
H H12' 0.354403 0.440549 0.658915 0.027 Uiso calc U P R 0.523(9) A 2
C C14' 0.2062(8) 0.4603(7) 0.8492(15) 0.034(3) Uani d U P D 0.523(9) A 2
H H14D 0.171676 0.451443 0.939788 0.051 Uiso calc U P R 0.523(9) A 2
H H14E 0.165614 0.432549 0.779462 0.051 Uiso calc U P R 0.523(9) A 2
H H14F 0.179109 0.500315 0.821472 0.051 Uiso calc U P R 0.523(9) A 2
C C13 0.4047(6) 0.5270(2) 0.6971(7) 0.0393(14) Uani d U . . 1.0 . .
H H13A 0.415159 0.516731 0.599735 0.059 Uiso calc U . R 1.0 A 1
H H13B 0.478252 0.554688 0.729813 0.059 Uiso calc U . R 1.0 A 1
H H13C 0.312823 0.544997 0.704444 0.059 Uiso calc U . R 1.0 A 1
C C1 0.4666(5) 0.3101(2) 0.9086(6) 0.0264(12) Uani d . . . 1.0 . .
H H1 0.374069 0.325276 0.905445 0.032 Uiso calc U . R 1.0 . .
C C2 0.5744(5) 0.3199(2) 1.0161(5) 0.0243(11) Uani d . . . 1.0 . .
H H2 0.56694 0.342991 1.097133 0.029 Uiso calc U . R 1.0 . .
C C3 0.6961(5) 0.2888(2) 0.9813(5) 0.0223(10) Uani d . . . 1.0 . .
H H3 0.783734 0.287725 1.035003 0.027 Uiso calc U . R 1.0 . .
C C4 0.6630(5) 0.26000(19) 0.8522(5) 0.0225(11) Uani d . . . 1.0 . .
H H4 0.724225 0.235871 0.804664 0.027 Uiso calc U . R 1.0 . .
C C5 0.5214(5) 0.2737(2) 0.8066(6) 0.0241(11) Uani d . . . 1.0 . .
H H5 0.472336 0.260657 0.722549 0.029 Uiso calc U . R 1.0 . .
C C6 0.5567(5) 0.4400(2) 0.7480(5) 0.0203(10) Uani d U . . 1.0 . .
C C7 0.6663(5) 0.4498(2) 0.8513(5) 0.0236(11) Uani d U . . 1.0 . .
H H7 0.650754 0.473363 0.929789 0.028 Uiso calc U . R 1.0 . .
C C8 0.7988(5) 0.4248(2) 0.8394(6) 0.0317(13) Uani d U . . 1.0 . .
H H8 0.872309 0.43143 0.910009 0.038 Uiso calc U . R 1.0 . .
C C9 0.8227(5) 0.3902(2) 0.7240(7) 0.0382(14) Uani d U . . 1.0 . .
H H9 0.912333 0.37355 0.71546 0.046 Uiso calc U . R 1.0 . .
C C10 0.7154(7) 0.3806(2) 0.6229(6) 0.0408(15) Uani d U . . 1.0 . .
H H10 0.731432 0.356696 0.545055 0.049 Uiso calc U . R 1.0 . .
C C11 0.5833(6) 0.4052(2) 0.6327(6) 0.0297(12) Uani d U . . 1.0 . .
H H11 0.510935 0.398424 0.561065 0.036 Uiso calc U . R 1.0 . .
Ru Ru01 0.64076(3) 0.35481(2) 0.82244(4) 0.01437(10) Uani d . . . 1.0 . .
B B1 0.2042(5) 0.3065(2) 0.2011(6) 0.0229(12) Uani d . . . 1.0 . .
H H1X 0.262329 0.2732 0.142773 0.027 Uiso calc U . R 1.0 . .
B B2 0.0264(5) 0.2952(2) 0.2364(6) 0.0212(12) Uani d . . . 1.0 . .
H H2X -0.032455 0.254724 0.201625 0.025 Uiso calc U . R 1.0 . .
B B3 0.0016(6) 0.3292(3) 0.3981(7) 0.0258(13) Uani d . . . 1.0 . .
H H3X -0.07353 0.311001 0.469974 0.031 Uiso calc U . R 1.0 . .
B B4 0.1628(6) 0.3613(3) 0.4594(7) 0.0315(14) Uani d . . . 1.0 . .
H H4X 0.194426 0.364371 0.57368 0.038 Uiso calc U . R 1.0 . .
B B5 0.2885(6) 0.3470(3) 0.3409(7) 0.0288(13) Uani d . . . 1.0 . .
H H5X 0.401938 0.340445 0.375076 0.035 Uiso calc U . R 1.0 . .
B B6 0.0698(5) 0.3504(2) 0.1162(6) 0.0213(11) Uani d . . . 1.0 . .
H H6X 0.039017 0.346701 0.001851 0.026 Uiso calc U . R 1.0 . .
B B7 -0.0555(5) 0.3653(2) 0.2402(6) 0.0219(12) Uani d . . . 1.0 . .
H H7X -0.169149 0.371701 0.206943 0.026 Uiso calc U . R 1.0 . .
B B8 0.0287(6) 0.4058(2) 0.3803(7) 0.0269(14) Uani d . . . 1.0 . .
H H8X -0.029371 0.438619 0.439909 0.032 Uiso calc U . R 1.0 . .
B B9 0.2067(6) 0.4167(3) 0.3456(7) 0.0299(14) Uani d . . . 1.0 . .
H H9X 0.265927 0.456933 0.382307 0.036 Uiso calc U . R 1.0 . .
B B10 0.2327(5) 0.3824(3) 0.1829(7) 0.0260(13) Uani d . . . 1.0 . .
H H10X 0.309461 0.399877 0.111767 0.031 Uiso calc U . R 1.0 . .
B B11 0.0717(6) 0.4190(3) 0.2067(7) 0.0268(13) Uani d . . . 1.0 . .
H H11X 0.04223 0.460893 0.151002 0.032 Uiso calc U . R 1.0 . .
C C15 0.1586(5) 0.2970(2) 0.3694(5) 0.0266(11) Uani d . . . 1.0 . .
H H12X 0.188225 0.255254 0.425688 0.032 Uiso calc U . R 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C12 . 1.421(18) ?
O1 C14 . 1.426(9) ?
C12 C13 . 1.571(17) ?
C12 C6 . 1.582(16) ?
C12 H12 . 1.0 ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
O1' C12' . 1.384(15) ?
O1' C14' . 1.427(8) ?
C12' C13 . 1.493(15) ?
C12' C6 . 1.493(15) ?
C12' H12' . 1.0 ?
C14' H14D . 0.98 ?
C14' H14E . 0.98 ?
C14' H14F . 0.98 ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C1 C2 . 1.419(7) ?
C1 C5 . 1.422(7) ?
C1 Ru01 . 2.179(4) ?
C1 H1 . 0.95 ?
C2 C3 . 1.428(6) ?
C2 Ru01 . 2.173(5) ?
C2 H2 . 0.95 ?
C3 C4 . 1.420(7) ?
C3 Ru01 . 2.180(5) ?
C3 H3 . 0.95 ?
C4 C5 . 1.426(6) ?
C4 Ru01 . 2.190(4) ?
C4 H4 . 0.95 ?
C5 Ru01 . 2.175(4) ?
C5 H5 . 0.95 ?
C6 C7 . 1.404(7) ?
C6 C11 . 1.406(7) ?
C6 Ru01 . 2.202(5) ?
C7 C8 . 1.406(7) ?
C7 Ru01 . 2.195(5) ?
C7 H7 . 0.95 ?
C8 C9 . 1.398(8) ?
C8 Ru01 . 2.198(5) ?
C8 H8 . 0.95 ?
C9 C10 . 1.374(9) ?
C9 Ru01 . 2.207(5) ?
C9 H9 . 0.95 ?
C10 C11 . 1.397(8) ?
C10 Ru01 . 2.187(6) ?
C10 H10 . 0.95 ?
C11 Ru01 . 2.191(5) ?
C11 H11 . 0.95 ?
B1 C15 . 1.728(8) ?
B1 B10 . 1.763(8) ?
B1 B5 . 1.773(8) ?
B1 B6 . 1.777(7) ?
B1 B2 . 1.784(7) ?
B1 H1X . 1.12 ?
B2 C15 . 1.727(8) ?
B2 B3 . 1.774(8) ?
B2 B6 . 1.783(8) ?
B2 B7 . 1.783(7) ?
B2 H2X . 1.12 ?
B3 C15 . 1.719(7) ?
B3 B4 . 1.767(8) ?
B3 B8 . 1.776(8) ?
B3 B7 . 1.776(8) ?
B3 H3X . 1.12 ?
B4 C15 . 1.703(7) ?
B4 B9 . 1.748(9) ?
B4 B5 . 1.758(8) ?
B4 B8 . 1.761(8) ?
B4 H4X . 1.12 ?
B5 C15 . 1.728(8) ?
B5 B10 . 1.767(9) ?
B5 B9 . 1.776(8) ?
B5 H5X . 1.12 ?
B6 B11 . 1.792(8) ?
B6 B10 . 1.794(7) ?
B6 B7 . 1.796(7) ?
B6 H6X . 1.12 ?
B7 B8 . 1.773(8) ?
B7 B11 . 1.777(7) ?
B7 H7X . 1.12 ?
B8 B11 . 1.781(9) ?
B8 B9 . 1.784(8) ?
B8 H8X . 1.12 ?
B9 B11 . 1.784(9) ?
B9 B10 . 1.789(9) ?
B9 H9X . 1.12 ?
B10 B11 . 1.788(8) ?
B10 H10X . 1.12 ?
B11 H11X . 1.12 ?
C15 H12X . 1.12 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C12 O1 C14 . . 112.6(11) ?
O1 C12 C13 . . 114.0(11) ?
O1 C12 C6 . . 103.5(10) ?
C13 C12 C6 . . 104.1(10) ?
O1 C12 H12 . . 111.6 ?
C13 C12 H12 . . 111.6 ?
C6 C12 H12 . . 111.6 ?
O1 C14 H14A . . 109.5 ?
O1 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
O1 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C12' O1' C14' . . 112.8(9) ?
O1' C12' C13 . . 108.6(10) ?
O1' C12' C6 . . 107.1(10) ?
C13 C12' C6 . . 112.7(9) ?
O1' C12' H12' . . 109.5 ?
C13 C12' H12' . . 109.5 ?
C6 C12' H12' . . 109.5 ?
O1' C14' H14D . . 109.5 ?
O1' C14' H14E . . 109.5 ?
H14D C14' H14E . . 109.5 ?
O1' C14' H14F . . 109.5 ?
H14D C14' H14F . . 109.5 ?
H14E C14' H14F . . 109.5 ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C2 C1 C5 . . 107.9(4) ?
C2 C1 Ru01 . . 70.7(3) ?
C5 C1 Ru01 . . 70.8(2) ?
C2 C1 H1 . . 126.1 ?
C5 C1 H1 . . 126.1 ?
Ru01 C1 H1 . . 124.1 ?
C1 C2 C3 . . 108.1(4) ?
C1 C2 Ru01 . . 71.2(3) ?
C3 C2 Ru01 . . 71.1(3) ?
C1 C2 H2 . . 125.9 ?
C3 C2 H2 . . 125.9 ?
Ru01 C2 H2 . . 123.3 ?
C4 C3 C2 . . 107.9(4) ?
C4 C3 Ru01 . . 71.4(3) ?
C2 C3 Ru01 . . 70.6(3) ?
C4 C3 H3 . . 126.0 ?
C2 C3 H3 . . 126.0 ?
Ru01 C3 H3 . . 123.6 ?
C3 C4 C5 . . 107.9(4) ?
C3 C4 Ru01 . . 70.7(3) ?
C5 C4 Ru01 . . 70.4(3) ?
C3 C4 H4 . . 126.1 ?
C5 C4 H4 . . 126.1 ?
Ru01 C4 H4 . . 124.5 ?
C1 C5 C4 . . 108.2(4) ?
C1 C5 Ru01 . . 71.1(3) ?
C4 C5 Ru01 . . 71.5(3) ?
C1 C5 H5 . . 125.9 ?
C4 C5 H5 . . 125.9 ?
Ru01 C5 H5 . . 123.1 ?
C7 C6 C11 . . 118.4(4) ?
C7 C6 C12' . . 130.9(7) ?
C11 C6 C12' . . 110.6(6) ?
C7 C6 C12 . . 110.7(7) ?
C11 C6 C12 . . 130.8(7) ?
C7 C6 Ru01 . . 71.1(3) ?
C11 C6 Ru01 . . 70.9(3) ?
C12' C6 Ru01 . . 131.4(6) ?
C12 C6 Ru01 . . 126.5(7) ?
C6 C7 C8 . . 120.4(5) ?
C6 C7 Ru01 . . 71.6(3) ?
C8 C7 Ru01 . . 71.5(3) ?
C6 C7 H7 . . 119.8 ?
C8 C7 H7 . . 119.8 ?
Ru01 C7 H7 . . 129.6 ?
C9 C8 C7 . . 120.1(5) ?
C9 C8 Ru01 . . 71.8(3) ?
C7 C8 Ru01 . . 71.2(3) ?
C9 C8 H8 . . 119.9 ?
C7 C8 H8 . . 119.9 ?
Ru01 C8 H8 . . 129.4 ?
C10 C9 C8 . . 119.5(5) ?
C10 C9 Ru01 . . 71.0(3) ?
C8 C9 Ru01 . . 71.2(3) ?
C10 C9 H9 . . 120.3 ?
C8 C9 H9 . . 120.3 ?
Ru01 C9 H9 . . 130.1 ?
C9 C10 C11 . . 121.2(5) ?
C9 C10 Ru01 . . 72.6(3) ?
C11 C10 Ru01 . . 71.6(3) ?
C9 C10 H10 . . 119.4 ?
C11 C10 H10 . . 119.4 ?
Ru01 C10 H10 . . 128.8 ?
C10 C11 C6 . . 120.4(5) ?
C10 C11 Ru01 . . 71.2(3) ?
C6 C11 Ru01 . . 71.7(3) ?
C10 C11 H11 . . 119.8 ?
C6 C11 H11 . . 119.8 ?
Ru01 C11 H11 . . 129.7 ?
C2 Ru01 C5 . . 63.78(19) ?
C2 Ru01 C1 . . 38.06(19) ?
C5 Ru01 C1 . . 38.12(19) ?
C2 Ru01 C3 . . 38.31(17) ?
C5 Ru01 C3 . . 63.77(19) ?
C1 Ru01 C3 . . 63.86(18) ?
C2 Ru01 C10 . . 173.89(19) ?
C5 Ru01 C10 . . 112.1(2) ?
C1 Ru01 C10 . . 141.1(2) ?
C3 Ru01 C10 . . 136.4(2) ?
C2 Ru01 C4 . . 63.72(18) ?
C5 Ru01 C4 . . 38.14(17) ?
C1 Ru01 C4 . . 63.73(18) ?
C3 Ru01 C4 . . 37.91(18) ?
C10 Ru01 C4 . . 110.19(19) ?
C2 Ru01 C11 . . 146.9(2) ?
C5 Ru01 C11 . . 107.07(19) ?
C1 Ru01 C11 . . 114.6(2) ?
C3 Ru01 C11 . . 167.86(19) ?
C10 Ru01 C11 . . 37.2(2) ?
C4 Ru01 C11 . . 129.99(19) ?
C2 Ru01 C7 . . 106.90(19) ?
C5 Ru01 C7 . . 154.33(18) ?
C1 Ru01 C7 . . 119.61(19) ?
C3 Ru01 C7 . . 125.02(19) ?
C10 Ru01 C7 . . 78.8(2) ?
C4 Ru01 C7 . . 161.70(16) ?
C11 Ru01 C7 . . 66.78(19) ?
C2 Ru01 C8 . . 116.9(2) ?
C5 Ru01 C8 . . 168.20(18) ?
C1 Ru01 C8 . . 149.0(2) ?
C3 Ru01 C8 . . 108.82(19) ?
C10 Ru01 C8 . . 66.2(2) ?
C4 Ru01 C8 . . 130.43(17) ?
C11 Ru01 C8 . . 78.8(2) ?
C7 Ru01 C8 . . 37.34(17) ?
C2 Ru01 C6 . . 118.59(18) ?
C5 Ru01 C6 . . 123.52(17) ?
C1 Ru01 C6 . . 105.41(17) ?
C3 Ru01 C6 . . 154.07(18) ?
C10 Ru01 C6 . . 67.29(19) ?
C4 Ru01 C6 . . 160.69(17) ?
C11 Ru01 C6 . . 37.32(19) ?
C7 Ru01 C6 . . 37.25(18) ?
C8 Ru01 C6 . . 67.34(17) ?
C2 Ru01 C9 . . 143.3(2) ?
C5 Ru01 C9 . . 135.4(2) ?
C1 Ru01 C9 . . 173.3(2) ?
C3 Ru01 C9 . . 113.5(2) ?
C10 Ru01 C9 . . 36.5(2) ?
C4 Ru01 C9 . . 110.25(18) ?
C11 Ru01 C9 . . 66.6(2) ?
C7 Ru01 C9 . . 67.01(19) ?
C8 Ru01 C9 . . 37.0(2) ?
C6 Ru01 C9 . . 79.50(18) ?
C15 B1 B10 . . 105.7(4) ?
C15 B1 B5 . . 59.1(3) ?
B10 B1 B5 . . 59.9(3) ?
C15 B1 B6 . . 105.8(4) ?
B10 B1 B6 . . 60.9(3) ?
B5 B1 B6 . . 108.9(4) ?
C15 B1 B2 . . 58.9(3) ?
B10 B1 B2 . . 108.6(4) ?
B5 B1 B2 . . 108.2(4) ?
B6 B1 B2 . . 60.1(3) ?
C15 B1 H1X . . 124.1 ?
B10 B1 H1X . . 121.8 ?
B5 B1 H1X . . 121.3 ?
B6 B1 H1X . . 121.6 ?
B2 B1 H1X . . 121.5 ?
C15 B2 B3 . . 58.8(3) ?
C15 B2 B6 . . 105.7(4) ?
B3 B2 B6 . . 108.5(4) ?
C15 B2 B7 . . 105.2(4) ?
B3 B2 B7 . . 59.9(3) ?
B6 B2 B7 . . 60.5(3) ?
C15 B2 B1 . . 59.0(3) ?
B3 B2 B1 . . 107.8(4) ?
B6 B2 B1 . . 59.8(3) ?
B7 B2 B1 . . 107.7(4) ?
C15 B2 H2X . . 124.2 ?
B3 B2 H2X . . 121.5 ?
B6 B2 H2X . . 121.8 ?
B7 B2 H2X . . 122.3 ?
B1 B2 H2X . . 121.8 ?
C15 B3 B4 . . 58.5(3) ?
C15 B3 B2 . . 59.2(3) ?
B4 B3 B2 . . 107.3(4) ?
C15 B3 B8 . . 105.6(4) ?
B4 B3 B8 . . 59.6(3) ?
B2 B3 B8 . . 108.3(4) ?
C15 B3 B7 . . 105.8(4) ?
B4 B3 B7 . . 107.0(4) ?
B2 B3 B7 . . 60.3(3) ?
B8 B3 B7 . . 59.9(3) ?
C15 B3 H3X . . 123.9 ?
B4 B3 H3X . . 122.5 ?
B2 B3 H3X . . 121.4 ?
B8 B3 H3X . . 122.1 ?
B7 B3 H3X . . 122.3 ?
C15 B4 B9 . . 107.5(5) ?
C15 B4 B5 . . 59.9(3) ?
B9 B4 B5 . . 60.9(4) ?
C15 B4 B8 . . 106.9(4) ?
B9 B4 B8 . . 61.1(3) ?
B5 B4 B8 . . 110.0(5) ?
C15 B4 B3 . . 59.3(3) ?
B9 B4 B3 . . 109.8(5) ?
B5 B4 B3 . . 109.5(4) ?
B8 B4 B3 . . 60.4(3) ?
C15 B4 H4X . . 123.2 ?
B9 B4 H4X . . 120.8 ?
B5 B4 H4X . . 120.4 ?
B8 B4 H4X . . 121.2 ?
B3 B4 H4X . . 120.8 ?
C15 B5 B4 . . 58.5(3) ?
C15 B5 B10 . . 105.5(4) ?
B4 B5 B10 . . 107.5(4) ?
C15 B5 B1 . . 59.2(3) ?
B4 B5 B1 . . 107.2(4) ?
B10 B5 B1 . . 59.8(3) ?
C15 B5 B9 . . 105.2(4) ?
B4 B5 B9 . . 59.3(3) ?
B10 B5 B9 . . 60.7(3) ?
B1 B5 B9 . . 108.2(4) ?
C15 B5 H5X . . 124.1 ?
B4 B5 H5X . . 122.4 ?
B10 B5 H5X . . 122.1 ?
B1 B5 H5X . . 121.7 ?
B9 B5 H5X . . 122.1 ?
B1 B6 B2 . . 60.2(3) ?
B1 B6 B11 . . 106.9(4) ?
B2 B6 B11 . . 107.1(4) ?
B1 B6 B10 . . 59.2(3) ?
B2 B6 B10 . . 107.3(4) ?
B11 B6 B10 . . 59.8(3) ?
B1 B6 B7 . . 107.5(4) ?
B2 B6 B7 . . 59.8(3) ?
B11 B6 B7 . . 59.4(3) ?
B10 B6 B7 . . 107.2(4) ?
B1 B6 H6X . . 122.2 ?
B2 B6 H6X . . 122.0 ?
B11 B6 H6X . . 122.4 ?
B10 B6 H6X . . 122.3 ?
B7 B6 H6X . . 122.1 ?
B8 B7 B3 . . 60.0(3) ?
B8 B7 B11 . . 60.2(3) ?
B3 B7 B11 . . 107.9(4) ?
B8 B7 B2 . . 108.0(4) ?
B3 B7 B2 . . 59.8(3) ?
B11 B7 B2 . . 107.7(4) ?
B8 B7 B6 . . 108.5(4) ?
B3 B7 B6 . . 107.8(4) ?
B11 B7 B6 . . 60.2(3) ?
B2 B7 B6 . . 59.7(3) ?
B8 B7 H7X . . 121.4 ?
B3 B7 H7X . . 121.9 ?
B11 B7 H7X . . 121.7 ?
B2 B7 H7X . . 122.0 ?
B6 B7 H7X . . 121.6 ?
B4 B8 B7 . . 107.4(4) ?
B4 B8 B3 . . 60.0(3) ?
B7 B8 B3 . . 60.1(3) ?
B4 B8 B11 . . 106.7(4) ?
B7 B8 B11 . . 60.0(3) ?
B3 B8 B11 . . 107.7(4) ?
B4 B8 B9 . . 59.1(3) ?
B7 B8 B9 . . 108.2(4) ?
B3 B8 B9 . . 107.8(4) ?
B11 B8 B9 . . 60.0(3) ?
B4 B8 H8X . . 122.7 ?
B7 B8 H8X . . 121.6 ?
B3 B8 H8X . . 121.6 ?
B11 B8 H8X . . 122.1 ?
B9 B8 H8X . . 121.8 ?
B4 B9 B5 . . 59.8(3) ?
B4 B9 B11 . . 107.1(4) ?
B5 B9 B11 . . 107.6(4) ?
B4 B9 B8 . . 59.8(3) ?
B5 B9 B8 . . 108.1(4) ?
B11 B9 B8 . . 59.9(3) ?
B4 B9 B10 . . 106.9(4) ?
B5 B9 B10 . . 59.4(3) ?
B11 B9 B10 . . 60.0(3) ?
B8 B9 B10 . . 107.9(4) ?
B4 B9 H9X . . 122.4 ?
B5 B9 H9X . . 121.9 ?
B11 B9 H9X . . 122.0 ?
B8 B9 H9X . . 121.5 ?
B10 B9 H9X . . 122.1 ?
B1 B10 B5 . . 60.3(3) ?
B1 B10 B11 . . 107.7(4) ?
B5 B10 B11 . . 107.8(4) ?
B1 B10 B9 . . 108.0(4) ?
B5 B10 B9 . . 59.9(3) ?
B11 B10 B9 . . 59.8(3) ?
B1 B10 B6 . . 59.9(3) ?
B5 B10 B6 . . 108.4(4) ?
B11 B10 B6 . . 60.0(3) ?
B9 B10 B6 . . 108.2(4) ?
B1 B10 H10X . . 121.8 ?
B5 B10 H10X . . 121.5 ?
B11 B10 H10X . . 122.0 ?
B9 B10 H10X . . 121.7 ?
B6 B10 H10X . . 121.5 ?
B7 B11 B8 . . 59.8(3) ?
B7 B11 B9 . . 108.1(4) ?
B8 B11 B9 . . 60.1(4) ?
B7 B11 B10 . . 108.3(4) ?
B8 B11 B10 . . 108.1(4) ?
B9 B11 B10 . . 60.1(3) ?
B7 B11 B6 . . 60.4(3) ?
B8 B11 B6 . . 108.4(4) ?
B9 B11 B6 . . 108.5(4) ?
B10 B11 B6 . . 60.2(3) ?
B7 B11 H11X . . 121.6 ?
B8 B11 H11X . . 121.7 ?
B9 B11 H11X . . 121.6 ?
B10 B11 H11X . . 121.6 ?
B6 B11 H11X . . 121.3 ?
B4 C15 B3 . . 62.2(3) ?
B4 C15 B2 . . 112.5(4) ?
B3 C15 B2 . . 62.0(3) ?
B4 C15 B5 . . 61.6(3) ?
B3 C15 B5 . . 113.3(4) ?
B2 C15 B5 . . 113.1(4) ?
B4 C15 B1 . . 111.9(4) ?
B3 C15 B1 . . 113.0(4) ?
B2 C15 B1 . . 62.2(3) ?
B5 C15 B1 . . 61.7(3) ?
B4 C15 H12X . . 119.4 ?
B3 C15 H12X . . 118.4 ?
B2 C15 H12X . . 118.8 ?
B5 C15 H12X . . 118.7 ?
B1 C15 H12X . . 119.2 ?

####################################################################### 
# 
# 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_racRucarb90K
_database_code_depnum_ccdc_archive 'CCDC 2023096'
loop_
_audit_author_name
_audit_author_address
'Tomoyuki Mochida'
;Kobe University
Japan
;
_audit_update_record             
;
2020-08-13 deposited with the CCDC.	2020-10-28 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H29 B11 O Ru'
_chemical_formula_iupac          ?
_chemical_formula_weight         445.36

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_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                   8.7042(10)
_cell_length_b                   10.1448(12)
_cell_length_c                   12.0722(14)
_cell_angle_alpha                99.0460(10)
_cell_angle_beta                 95.8930(10)
_cell_angle_gamma                96.4770(10)
_cell_volume                     1038.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5875
_cell_measurement_theta_min      2.3728
_cell_measurement_theta_max      28.8593
_cell_measurement_temperature    90.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.277
_exptl_crystal_size_min          0.255
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             452

_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_T_max  0.83

_exptl_special_details           
;
;

_diffrn_ambient_temperature      90.(2)

_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Bruker Turbo X-ray Source'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            5300
_diffrn_reflns_av_R_equivalents  0.0157
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       14

_refine_special_details          
;
;

_reflns_number_total             3865
_reflns_number_gt                3824
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0201
_refine_ls_wR_factor_gt          0.0532
_refine_ls_wR_factor_ref         0.0533
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_number_reflns         3865
_refine_ls_number_parameters     259
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0268P)²+0.6734P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.557
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru1 0.57732(2) 0.76116(2) 0.23581(2) 0.01167(6) Uani d . . . 1 . .
O O1 0.40699(14) 0.78687(12) 0.48524(10) 0.0182(2) Uani d . . . 1 . .
C C1 0.6591(2) 0.63253(18) 0.35285(16) 0.0202(4) Uani d . . . 1 . .
H H1 0.606751 0.613293 0.414889 0.024 Uiso calc U . R 1 . .
C C2 0.6328(2) 0.55685(17) 0.24159(16) 0.0200(4) Uani d . . . 1 . .
H H2 0.560019 0.478078 0.216273 0.024 Uiso calc U . R 1 . .
C C3 0.7344(2) 0.61967(18) 0.17488(15) 0.0193(4) Uani d . . . 1 . .
H H3 0.741635 0.590138 0.097137 0.023 Uiso calc U . R 1 . .
C C4 0.8234(2) 0.73449(18) 0.24480(15) 0.0187(3) Uani d . . . 1 . .
H H4 0.900161 0.795479 0.222016 0.022 Uiso calc U . R 1 . .
C C5 0.7769(2) 0.74168(18) 0.35517(15) 0.0195(4) Uani d . . . 1 . .
H H5 0.817836 0.808065 0.419136 0.023 Uiso calc U . R 1 . .
C C6 0.36331(18) 0.82850(16) 0.29754(14) 0.0139(3) Uani d . . . 1 . .
C C7 0.47809(19) 0.94217(16) 0.30932(14) 0.0155(3) Uani d . . . 1 . .
H H7 0.505091 0.999212 0.380643 0.019 Uiso calc U . R 1 . .
C C8 0.5526(2) 0.97130(17) 0.21584(16) 0.0189(4) Uani d . . . 1 . .
H H8 0.629821 1.047519 0.224747 0.023 Uiso calc U . R 1 . .
C C9 0.5129(2) 0.88734(18) 0.10860(15) 0.0197(4) Uani d . . . 1 . .
H H9 0.563996 0.906528 0.045998 0.024 Uiso calc U . R 1 . .
C C10 0.3968(2) 0.77503(18) 0.09574(14) 0.0180(3) Uani d . . . 1 . .
H H10 0.368618 0.718971 0.024065 0.022 Uiso calc U . R 1 . .
C C11 0.32261(19) 0.74610(16) 0.18968(14) 0.0152(3) Uani d . . . 1 . .
H H11 0.244506 0.670521 0.180466 0.018 Uiso calc U . R 1 . .
C C12 0.28640(19) 0.79137(17) 0.39748(14) 0.0160(3) Uani d . . . 1 . .
H H12 0.224501 0.700087 0.374899 0.019 Uiso calc U . R 1 . .
C C13 0.1787(2) 0.89250(18) 0.43670(15) 0.0209(4) Uani d . . . 1 . .
H H13A 0.240444 0.979886 0.467394 0.031 Uiso calc U . R 1 . .
H H13B 0.121687 0.860813 0.495438 0.031 Uiso calc U . R 1 . .
H H13C 0.104553 0.901985 0.372549 0.031 Uiso calc U . R 1 . .
C C14 0.3573(2) 0.70806(18) 0.56579(15) 0.0220(4) Uani d . . . 1 . .
H H14A 0.278063 0.750392 0.605527 0.033 Uiso calc U . R 1 . .
H H14B 0.446606 0.702032 0.620392 0.033 Uiso calc U . R 1 . .
H H14C 0.313073 0.61747 0.52694 0.033 Uiso calc U . R 1 . .
C C15 0.98125(19) 0.15927(16) 0.11553(14) 0.0149(3) Uani d . . . 1 . .
H H12P 0.907(2) 0.092(2) 0.0648(17) 0.018(5) Uiso d . . . 1 . .
B B1 1.2410(2) 0.37664(18) 0.27943(16) 0.0145(3) Uani d . . . 1 . .
H H1P 1.330805 0.451949 0.33611 0.017 Uiso calc U . R 1 . .
B B2 1.2099(2) 0.37476(18) 0.13082(15) 0.0140(3) Uani d . . . 1 . .
H H2P 1.279334 0.448619 0.089397 0.017 Uiso calc U . R 1 . .
B B3 1.0648(2) 0.42418(18) 0.21750(16) 0.0153(4) Uani d . . . 1 . .
H H3P 1.038038 0.530478 0.233279 0.018 Uiso calc U . R 1 . .
B B4 1.0594(2) 0.32104(19) 0.32484(16) 0.0162(4) Uani d . . . 1 . .
H H4P 1.029105 0.359066 0.411033 0.019 Uiso calc U . R 1 . .
B B5 1.2018(2) 0.20814(19) 0.30378(16) 0.0158(4) Uani d . . . 1 . .
H H5P 1.265586 0.172096 0.376274 0.019 Uiso calc U . R 1 . .
B B6 1.2942(2) 0.24101(18) 0.18363(15) 0.0144(3) Uani d . . . 1 . .
H H6P 1.418748 0.226543 0.176759 0.017 Uiso calc U . R 1 . .
B B7 1.0098(2) 0.31855(18) 0.08400(16) 0.0156(4) Uani d . . . 1 . .
H H7P 0.945772 0.353632 0.011094 0.019 Uiso calc U . R 1 . .
B B8 0.9172(2) 0.28489(19) 0.20311(16) 0.0159(4) Uani d . . . 1 . .
H H8P 0.791785 0.297646 0.208052 0.019 Uiso calc U . R 1 . .
B B9 1.0014(2) 0.15178(19) 0.25684(16) 0.0164(4) Uani d . . . 1 . .
H H9P 0.931306 0.077266 0.297236 0.02 Uiso calc U . R 1 . .
B B10 1.1458(2) 0.10220(18) 0.17036(16) 0.0154(4) Uani d . . . 1 . .
H H10P 1.170619 -0.004633 0.154063 0.018 Uiso calc U . R 1 . .
B B11 1.1504(2) 0.20521(18) 0.06344(16) 0.0151(4) Uani d . . . 1 . .
H H11P 1.178087 0.165762 -0.023209 0.018 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 C4 . 2.1832(17) ?
Ru1 C5 . 2.1881(17) ?
Ru1 C3 . 2.1882(17) ?
Ru1 C1 . 2.1883(17) ?
Ru1 C2 . 2.1905(17) ?
Ru1 C11 . 2.2117(16) ?
Ru1 C8 . 2.2144(16) ?
Ru1 C6 . 2.2145(16) ?
Ru1 C7 . 2.2155(16) ?
Ru1 C9 . 2.2168(17) ?
Ru1 C10 . 2.2195(17) ?
O1 C12 . 1.423(2) ?
O1 C14 . 1.423(2) ?
C1 C5 . 1.417(3) ?
C1 C2 . 1.421(3) ?
C1 H1 . 0.95 ?
C2 C3 . 1.420(3) ?
C2 H2 . 0.95 ?
C3 C4 . 1.422(3) ?
C3 H3 . 0.95 ?
C4 C5 . 1.425(3) ?
C4 H4 . 0.95 ?
C5 H5 . 0.95 ?
C6 C7 . 1.417(2) ?
C6 C11 . 1.420(2) ?
C6 C12 . 1.516(2) ?
C7 C8 . 1.412(3) ?
C7 H7 . 0.95 ?
C8 C9 . 1.420(3) ?
C8 H8 . 0.95 ?
C9 C10 . 1.413(3) ?
C9 H9 . 0.95 ?
C10 C11 . 1.415(2) ?
C10 H10 . 0.95 ?
C11 H11 . 0.95 ?
C12 C13 . 1.520(2) ?
C12 H12 . 1.0 ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 B11 . 1.705(2) ?
C15 B8 . 1.706(2) ?
C15 B9 . 1.711(2) ?
C15 B10 . 1.714(2) ?
C15 B7 . 1.715(2) ?
C15 H12P . 0.97(2) ?
B1 B5 . 1.781(3) ?
B1 B2 . 1.783(3) ?
B1 B3 . 1.786(3) ?
B1 B4 . 1.786(3) ?
B1 B6 . 1.788(3) ?
B1 H1P . 1.12 ?
B2 B7 . 1.775(3) ?
B2 B11 . 1.778(3) ?
B2 B6 . 1.785(3) ?
B2 B3 . 1.787(3) ?
B2 H2P . 1.12 ?
B3 B8 . 1.773(3) ?
B3 B7 . 1.777(3) ?
B3 B4 . 1.790(3) ?
B3 H3P . 1.12 ?
B4 B9 . 1.776(3) ?
B4 B8 . 1.784(3) ?
B4 B5 . 1.790(3) ?
B4 H4P . 1.12 ?
B5 B9 . 1.778(3) ?
B5 B10 . 1.778(3) ?
B5 B6 . 1.787(3) ?
B5 H5P . 1.12 ?
B6 B10 . 1.776(3) ?
B6 B11 . 1.778(3) ?
B6 H6P . 1.12 ?
B7 B8 . 1.779(3) ?
B7 B11 . 1.781(3) ?
B7 H7P . 1.12 ?
B8 B9 . 1.784(3) ?
B8 H8P . 1.12 ?
B9 B10 . 1.781(3) ?
B9 H9P . 1.12 ?
B10 B11 . 1.785(3) ?
B10 H10P . 1.12 ?
B11 H11P . 1.12 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C4 Ru1 C5 . . 38.06(7) ?
C4 Ru1 C3 . . 37.97(7) ?
C5 Ru1 C3 . . 63.42(7) ?
C4 Ru1 C1 . . 63.50(7) ?
C5 Ru1 C1 . . 37.78(7) ?
C3 Ru1 C1 . . 63.36(7) ?
C4 Ru1 C2 . . 63.47(7) ?
C5 Ru1 C2 . . 63.29(7) ?
C3 Ru1 C2 . . 37.86(7) ?
C1 Ru1 C2 . . 37.87(7) ?
C4 Ru1 C11 . . 165.42(7) ?
C5 Ru1 C11 . . 150.19(7) ?
C3 Ru1 C11 . . 127.86(6) ?
C1 Ru1 C11 . . 117.00(7) ?
C2 Ru1 C11 . . 107.28(6) ?
C4 Ru1 C8 . . 109.03(7) ?
C5 Ru1 C8 . . 114.12(7) ?
C3 Ru1 C8 . . 133.42(7) ?
C1 Ru1 C8 . . 144.65(7) ?
C2 Ru1 C8 . . 171.24(7) ?
C11 Ru1 C8 . . 79.08(6) ?
C4 Ru1 C6 . . 156.67(7) ?
C5 Ru1 C6 . . 120.54(6) ?
C3 Ru1 C6 . . 157.62(7) ?
C1 Ru1 C6 . . 105.27(6) ?
C2 Ru1 C6 . . 121.36(6) ?
C11 Ru1 C6 . . 37.42(6) ?
C8 Ru1 C6 . . 67.36(6) ?
C4 Ru1 C7 . . 126.84(6) ?
C5 Ru1 C7 . . 106.58(6) ?
C3 Ru1 C7 . . 164.42(7) ?
C1 Ru1 C7 . . 116.95(7) ?
C2 Ru1 C7 . . 150.69(7) ?
C11 Ru1 C7 . . 66.94(6) ?
C8 Ru1 C7 . . 37.18(7) ?
C6 Ru1 C7 . . 37.30(6) ?
C4 Ru1 C9 . . 111.62(7) ?
C5 Ru1 C9 . . 139.42(7) ?
C3 Ru1 C9 . . 111.63(7) ?
C1 Ru1 C9 . . 174.71(6) ?
C2 Ru1 C9 . . 139.03(7) ?
C11 Ru1 C9 . . 67.12(6) ?
C8 Ru1 C9 . . 37.38(7) ?
C6 Ru1 C9 . . 80.02(6) ?
C7 Ru1 C9 . . 67.34(6) ?
C4 Ru1 C10 . . 133.80(6) ?
C5 Ru1 C10 . . 171.83(6) ?
C3 Ru1 C10 . . 109.60(6) ?
C1 Ru1 C10 . . 144.63(7) ?
C2 Ru1 C10 . . 114.30(7) ?
C11 Ru1 C10 . . 37.24(6) ?
C8 Ru1 C10 . . 66.98(7) ?
C6 Ru1 C10 . . 67.58(6) ?
C7 Ru1 C10 . . 79.27(6) ?
C9 Ru1 C10 . . 37.13(7) ?
C12 O1 C14 . . 112.90(13) ?
C5 C1 C2 . . 108.11(16) ?
C5 C1 Ru1 . . 71.10(10) ?
C2 C1 Ru1 . . 71.15(10) ?
C5 C1 H1 . . 125.9 ?
C2 C1 H1 . . 125.9 ?
Ru1 C1 H1 . . 123.4 ?
C3 C2 C1 . . 107.99(16) ?
C3 C2 Ru1 . . 70.98(10) ?
C1 C2 Ru1 . . 70.98(10) ?
C3 C2 H2 . . 126.0 ?
C1 C2 H2 . . 126.0 ?
Ru1 C2 H2 . . 123.7 ?
C2 C3 C4 . . 108.06(16) ?
C2 C3 Ru1 . . 71.16(10) ?
C4 C3 Ru1 . . 70.82(10) ?
C2 C3 H3 . . 126.0 ?
C4 C3 H3 . . 126.0 ?
Ru1 C3 H3 . . 123.7 ?
C3 C4 C5 . . 107.76(16) ?
C3 C4 Ru1 . . 71.20(10) ?
C5 C4 Ru1 . . 71.15(10) ?
C3 C4 H4 . . 126.1 ?
C5 C4 H4 . . 126.1 ?
Ru1 C4 H4 . . 123.2 ?
C1 C5 C4 . . 108.07(16) ?
C1 C5 Ru1 . . 71.12(10) ?
C4 C5 Ru1 . . 70.79(9) ?
C1 C5 H5 . . 126.0 ?
C4 C5 H5 . . 126.0 ?
Ru1 C5 H5 . . 123.8 ?
C7 C6 C11 . . 118.81(15) ?
C7 C6 C12 . . 121.63(15) ?
C11 C6 C12 . . 119.54(15) ?
C7 C6 Ru1 . . 71.39(9) ?
C11 C6 Ru1 . . 71.18(9) ?
C12 C6 Ru1 . . 127.81(11) ?
C8 C7 C6 . . 120.49(15) ?
C8 C7 Ru1 . . 71.37(9) ?
C6 C7 Ru1 . . 71.31(9) ?
C8 C7 H7 . . 119.8 ?
C6 C7 H7 . . 119.8 ?
Ru1 C7 H7 . . 130.1 ?
C7 C8 C9 . . 120.38(16) ?
C7 C8 Ru1 . . 71.46(9) ?
C9 C8 Ru1 . . 71.40(10) ?
C7 C8 H8 . . 119.8 ?
C9 C8 H8 . . 119.8 ?
Ru1 C8 H8 . . 129.8 ?
C10 C9 C8 . . 119.47(16) ?
C10 C9 Ru1 . . 71.54(10) ?
C8 C9 Ru1 . . 71.22(10) ?
C10 C9 H9 . . 120.3 ?
C8 C9 H9 . . 120.3 ?
Ru1 C9 H9 . . 129.3 ?
C9 C10 C11 . . 119.95(16) ?
C9 C10 Ru1 . . 71.33(10) ?
C11 C10 Ru1 . . 71.08(9) ?
C9 C10 H10 . . 120.0 ?
C11 C10 H10 . . 120.0 ?
Ru1 C10 H10 . . 130.1 ?
C10 C11 C6 . . 120.89(15) ?
C10 C11 Ru1 . . 71.68(10) ?
C6 C11 Ru1 . . 71.40(9) ?
C10 C11 H11 . . 119.6 ?
C6 C11 H11 . . 119.6 ?
Ru1 C11 H11 . . 129.9 ?
O1 C12 C6 . . 107.49(13) ?
O1 C12 C13 . . 110.91(14) ?
C6 C12 C13 . . 111.17(14) ?
O1 C12 H12 . . 109.1 ?
C6 C12 H12 . . 109.1 ?
C13 C12 H12 . . 109.1 ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
O1 C14 H14A . . 109.5 ?
O1 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
O1 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
B11 C15 B8 . . 114.83(13) ?
B11 C15 B9 . . 114.84(13) ?
B8 C15 B9 . . 62.93(11) ?
B11 C15 B10 . . 62.93(11) ?
B8 C15 B10 . . 114.94(13) ?
B9 C15 B10 . . 62.63(11) ?
B11 C15 B7 . . 62.76(10) ?
B8 C15 B7 . . 62.67(11) ?
B9 C15 B7 . . 114.84(13) ?
B10 C15 B7 . . 114.96(13) ?
B11 C15 H12P . . 115.3(12) ?
B8 C15 H12P . . 120.2(12) ?
B9 C15 H12P . . 118.7(12) ?
B10 C15 H12P . . 115.6(12) ?
B7 C15 H12P . . 118.2(12) ?
B5 B1 B2 . . 108.19(12) ?
B5 B1 B3 . . 108.36(13) ?
B2 B1 B3 . . 60.08(10) ?
B5 B1 B4 . . 60.26(10) ?
B2 B1 B4 . . 108.29(13) ?
B3 B1 B4 . . 60.16(10) ?
B5 B1 B6 . . 60.08(10) ?
B2 B1 B6 . . 59.96(10) ?
B3 B1 B6 . . 108.12(13) ?
B4 B1 B6 . . 108.31(12) ?
B5 B1 H1P . . 121.5 ?
B2 B1 H1P . . 121.6 ?
B3 B1 H1P . . 121.6 ?
B4 B1 H1P . . 121.5 ?
B6 B1 H1P . . 121.7 ?
B7 B2 B11 . . 60.16(10) ?
B7 B2 B1 . . 107.95(13) ?
B11 B2 B1 . . 107.87(13) ?
B7 B2 B6 . . 108.22(12) ?
B11 B2 B6 . . 59.89(10) ?
B1 B2 B6 . . 60.16(10) ?
B7 B2 B3 . . 59.85(10) ?
B11 B2 B3 . . 107.92(13) ?
B1 B2 B3 . . 60.03(10) ?
B6 B2 B3 . . 108.24(13) ?
B7 B2 H2P . . 121.7 ?
B11 B2 H2P . . 121.8 ?
B1 B2 H2P . . 121.7 ?
B6 B2 H2P . . 121.5 ?
B3 B2 H2P . . 121.7 ?
B8 B3 B7 . . 60.14(10) ?
B8 B3 B1 . . 107.74(13) ?
B7 B3 B1 . . 107.77(13) ?
B8 B3 B2 . . 107.75(13) ?
B7 B3 B2 . . 59.76(10) ?
B1 B3 B2 . . 59.90(10) ?
B8 B3 B4 . . 60.08(10) ?
B7 B3 B4 . . 108.29(13) ?
B1 B3 B4 . . 59.93(10) ?
B2 B3 B4 . . 107.96(13) ?
B8 B3 H3P . . 121.8 ?
B7 B3 H3P . . 121.7 ?
B1 B3 H3P . . 121.9 ?
B2 B3 H3P . . 121.9 ?
B4 B3 H3P . . 121.6 ?
B9 B4 B8 . . 60.16(10) ?
B9 B4 B1 . . 107.41(13) ?
B8 B4 B1 . . 107.28(13) ?
B9 B4 B3 . . 107.69(13) ?
B8 B4 B3 . . 59.49(10) ?
B1 B4 B3 . . 59.92(10) ?
B9 B4 B5 . . 59.81(10) ?
B8 B4 B5 . . 107.76(13) ?
B1 B4 B5 . . 59.73(10) ?
B3 B4 B5 . . 107.75(13) ?
B9 B4 H4P . . 121.9 ?
B8 B4 H4P . . 122.0 ?
B1 B4 H4P . . 122.2 ?
B3 B4 H4P . . 121.9 ?
B5 B4 H4P . . 121.9 ?
B9 B5 B10 . . 60.09(10) ?
B9 B5 B1 . . 107.53(13) ?
B10 B5 B1 . . 107.82(13) ?
B9 B5 B6 . . 107.73(13) ?
B10 B5 B6 . . 59.74(10) ?
B1 B5 B6 . . 60.17(10) ?
B9 B5 B4 . . 59.68(10) ?
B10 B5 B4 . . 107.98(13) ?
B1 B5 B4 . . 60.01(10) ?
B6 B5 B4 . . 108.18(13) ?
B9 B5 H5P . . 122.0 ?
B10 B5 H5P . . 121.8 ?
B1 B5 H5P . . 121.8 ?
B6 B5 H5P . . 121.7 ?
B4 B5 H5P . . 121.7 ?
B10 B6 B11 . . 60.29(10) ?
B10 B6 B2 . . 108.08(12) ?
B11 B6 B2 . . 59.86(10) ?
B10 B6 B5 . . 59.90(10) ?
B11 B6 B5 . . 108.03(13) ?
B2 B6 B5 . . 107.86(13) ?
B10 B6 B1 . . 107.62(13) ?
B11 B6 B1 . . 107.62(13) ?
B2 B6 B1 . . 59.88(10) ?
B5 B6 B1 . . 59.75(10) ?
B10 B6 H6P . . 121.7 ?
B11 B6 H6P . . 121.7 ?
B2 B6 H6P . . 121.8 ?
B5 B6 H6P . . 121.8 ?
B1 B6 H6P . . 122.1 ?
C15 B7 B2 . . 104.26(12) ?
C15 B7 B3 . . 104.29(13) ?
B2 B7 B3 . . 60.40(10) ?
C15 B7 B8 . . 58.43(10) ?
B2 B7 B8 . . 108.01(13) ?
B3 B7 B8 . . 59.83(10) ?
C15 B7 B11 . . 58.36(10) ?
B2 B7 B11 . . 60.00(10) ?
B3 B7 B11 . . 108.23(13) ?
B8 B7 B11 . . 107.70(13) ?
C15 B7 H7P . . 125.3 ?
B2 B7 H7P . . 122.3 ?
B3 B7 H7P . . 122.3 ?
B8 B7 H7P . . 121.6 ?
B11 B7 H7P . . 121.5 ?
C15 B8 B3 . . 104.81(13) ?
C15 B8 B7 . . 58.90(10) ?
B3 B8 B7 . . 60.03(10) ?
C15 B8 B4 . . 104.66(13) ?
B3 B8 B4 . . 60.43(10) ?
B7 B8 B4 . . 108.48(13) ?
C15 B8 B9 . . 58.68(10) ?
B3 B8 B9 . . 108.06(13) ?
B7 B8 B9 . . 108.25(13) ?
B4 B8 B9 . . 59.70(10) ?
C15 B8 H8P . . 124.8 ?
B3 B8 H8P . . 122.2 ?
B7 B8 H8P . . 121.2 ?
B4 B8 H8P . . 122.2 ?
B9 B8 H8P . . 121.5 ?
C15 B9 B4 . . 104.77(13) ?
C15 B9 B5 . . 104.66(13) ?
B4 B9 B5 . . 60.50(10) ?
C15 B9 B10 . . 58.76(10) ?
B4 B9 B10 . . 108.54(13) ?
B5 B9 B10 . . 59.97(10) ?
C15 B9 B8 . . 58.38(10) ?
B4 B9 B8 . . 60.15(10) ?
B5 B9 B8 . . 108.30(13) ?
B10 B9 B8 . . 107.99(13) ?
C15 B9 H9P . . 125.0 ?
B4 B9 H9P . . 122.0 ?
B5 B9 H9P . . 122.2 ?
B10 B9 H9P . . 121.3 ?
B8 B9 H9P . . 121.5 ?
C15 B10 B6 . . 104.35(12) ?
C15 B10 B5 . . 104.53(12) ?
B6 B10 B5 . . 60.36(10) ?
C15 B10 B9 . . 58.61(10) ?
B6 B10 B9 . . 108.12(13) ?
B5 B10 B9 . . 59.94(10) ?
C15 B10 B11 . . 58.29(10) ?
B6 B10 B11 . . 59.94(10) ?
B5 B10 B11 . . 108.12(13) ?
B9 B10 B11 . . 107.70(13) ?
C15 B10 H10P . . 125.1 ?
B6 B10 H10P . . 122.3 ?
B5 B10 H10P . . 122.2 ?
B9 B10 H10P . . 121.5 ?
B11 B10 H10P . . 121.6 ?
C15 B11 B2 . . 104.54(12) ?
C15 B11 B6 . . 104.60(13) ?
B2 B11 B6 . . 60.25(10) ?
C15 B11 B7 . . 58.88(10) ?
B2 B11 B7 . . 59.84(10) ?
B6 B11 B7 . . 108.26(13) ?
C15 B11 B10 . . 58.79(10) ?
B2 B11 B10 . . 107.99(13) ?
B6 B11 B10 . . 59.78(10) ?
B7 B11 B10 . . 108.36(13) ?
C15 B11 H11P . . 124.8 ?
B2 B11 H11P . . 122.4 ?
B6 B11 H11P . . 122.3 ?
B7 B11 H11P . . 121.2 ?
B10 B11 H11P . . 121.4 ?

