# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

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

data_gg20_a
_database_code_depnum_ccdc_archive 'CCDC 1853963'
_audit_update_record             
;
2018-07-05 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H49 N2 O6 P2 Ru, C24 H20 B'

_chemical_formula_sum            'C46 H69 B N2 O6 P2 Ru'
_chemical_formula_weight         919.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   11.7113(11)
_cell_length_b                   13.0264(12)
_cell_length_c                   15.7516(15)
_cell_angle_alpha                81.486(3)
_cell_angle_beta                 86.768(3)
_cell_angle_gamma                88.953(3)
_cell_volume                     2372.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)

_cell_measurement_reflns_used    9270
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      28.34

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_F_000             972
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.708
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.034
_exptl_absorpt_coefficient_mu    0.444
_shelx_estimated_absorpt_T_min   0.744
_shelx_estimated_absorpt_T_max   0.985

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6504
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS Inc.)'

_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Incoatec high brillance I\muS microsource'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            109722
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.364
_diffrn_reflns_theta_max         28.351
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11845
_reflns_number_gt                10778
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_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)+(0.0254P)²+1.6412P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11845
_refine_ls_number_parameters     550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0250
_refine_ls_wR_factor_ref         0.0630
_refine_ls_wR_factor_gt          0.0608
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.003
_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
CT1 H -0.0190 0.6350 0.7420 0.000 Uiso 0 1 d . U P . .
Ru Ru 0.13347(2) 0.67821(2) 0.72743(2) 0.01181(3) Uani 1 1 d . . . . .
N1 N 0.27685(12) 0.57340(11) 0.74949(9) 0.0224(3) Uani 1 1 d . . . . .
H1A H 0.261(2) 0.5198(19) 0.7268(15) 0.044(6) Uiso 1 1 d . . . . .
H1B H 0.338(2) 0.6013(19) 0.7222(16) 0.049(7) Uiso 1 1 d . . . . .
N2 N 0.30454(14) 0.53725(13) 0.83753(11) 0.0340(3) Uani 1 1 d . . . . .
H2A H 0.330(2) 0.595(2) 0.8558(16) 0.052(7) Uiso 1 1 d . . . . .
H2B H 0.369(2) 0.495(2) 0.8357(17) 0.061(8) Uiso 1 1 d . . . . .
C1 C 0.01054(12) 0.54575(11) 0.76392(10) 0.0207(3) Uani 1 1 d . . . . .
C2 C -0.00750(12) 0.59207(11) 0.67794(10) 0.0181(3) Uani 1 1 d . . . . .
C3 C -0.04204(11) 0.69863(11) 0.68075(9) 0.0162(3) Uani 1 1 d . . . . .
C4 C -0.04455(12) 0.71615(11) 0.76804(9) 0.0169(3) Uani 1 1 d . . . . .
C5 C -0.01126(12) 0.62118(12) 0.81995(9) 0.0196(3) Uani 1 1 d . . . . .
C6 C 0.04281(15) 0.43402(13) 0.79204(14) 0.0342(4) Uani 1 1 d . . . . .
H6A H -0.0267 0.3928 0.8060 0.051 Uiso 1 1 calc R U . . .
H6B H 0.0881 0.4289 0.8430 0.051 Uiso 1 1 calc R U . . .
H6C H 0.0880 0.4077 0.7455 0.051 Uiso 1 1 calc R U . . .
C7 C -0.00854(13) 0.53721(13) 0.60087(11) 0.0262(3) Uani 1 1 d . . . . .
H7A H 0.0469 0.4797 0.6066 0.039 Uiso 1 1 calc R U . . .
H7B H 0.0120 0.5860 0.5489 0.039 Uiso 1 1 calc R U . . .
H7C H -0.0852 0.5101 0.5966 0.039 Uiso 1 1 calc R U . . .
C8 C -0.08791(13) 0.77047(13) 0.60692(10) 0.0228(3) Uani 1 1 d . . . . .
H8A H -0.1679 0.7536 0.6005 0.034 Uiso 1 1 calc R U . . .
H8B H -0.0426 0.7625 0.5540 0.034 Uiso 1 1 calc R U . . .
H8C H -0.0833 0.8423 0.6180 0.034 Uiso 1 1 calc R U . . .
C9 C -0.08948(13) 0.81233(13) 0.80115(11) 0.0249(3) Uani 1 1 d . . . . .
H9A H -0.0740 0.8729 0.7574 0.037 Uiso 1 1 calc R U . . .
H9B H -0.0516 0.8206 0.8536 0.037 Uiso 1 1 calc R U . . .
H9C H -0.1721 0.8062 0.8140 0.037 Uiso 1 1 calc R U . . .
C10 C -0.01506(14) 0.60088(16) 0.91626(10) 0.0319(4) Uani 1 1 d . . . . .
H10A H -0.0903 0.5738 0.9381 0.048 Uiso 1 1 calc R U . . .
H10B H -0.0016 0.6657 0.9386 0.048 Uiso 1 1 calc R U . . .
H10C H 0.0443 0.5499 0.9351 0.048 Uiso 1 1 calc R U . . .
P1 P 0.21144(3) 0.79496(3) 0.79694(2) 0.01477(7) Uani 1 1 d . . . . .
O11 O 0.34801(9) 0.78423(8) 0.79506(7) 0.0212(2) Uani 1 1 d . . . . .
O12 O 0.17816(10) 0.91178(8) 0.76126(7) 0.0213(2) Uani 1 1 d . . . . .
O13 O 0.17571(9) 0.79841(8) 0.89696(6) 0.0211(2) Uani 1 1 d . . . . .
C11 C 0.42466(14) 0.85366(13) 0.82897(11) 0.0256(3) Uani 1 1 d . . . . .
H11A H 0.3873 0.8793 0.8799 0.031 Uiso 1 1 calc R U . . .
H11B H 0.4436 0.9141 0.7848 0.031 Uiso 1 1 calc R U . . .
C12 C 0.53175(15) 0.79348(16) 0.85359(13) 0.0361(4) Uani 1 1 d . . . . .
H12A H 0.5123 0.7348 0.8983 0.054 Uiso 1 1 calc R U . . .
H12B H 0.5853 0.8389 0.8755 0.054 Uiso 1 1 calc R U . . .
H12C H 0.5674 0.7675 0.8030 0.054 Uiso 1 1 calc R U . . .
C13 C 0.18984(16) 1.00218(12) 0.80496(11) 0.0275(3) Uani 1 1 d . . . . .
H13A H 0.2584 1.0420 0.7810 0.033 Uiso 1 1 calc R U . . .
H13B H 0.1985 0.9796 0.8671 0.033 Uiso 1 1 calc R U . . .
C14 C 0.08415(17) 1.06905(14) 0.79176(14) 0.0376(4) Uani 1 1 d . . . . .
H14A H 0.0738 1.0876 0.7301 0.056 Uiso 1 1 calc R U . . .
H14B H 0.0926 1.1323 0.8175 0.056 Uiso 1 1 calc R U . . .
H14C H 0.0173 1.0307 0.8191 0.056 Uiso 1 1 calc R U . . .
C15 C 0.22169(14) 0.72776(14) 0.96700(10) 0.0269(3) Uani 1 1 d . . . . .
H15A H 0.3061 0.7324 0.9648 0.032 Uiso 1 1 calc R U . . .
H15B H 0.2008 0.6554 0.9629 0.032 Uiso 1 1 calc R U . . .
C16 C 0.17099(18) 0.75927(18) 1.04960(11) 0.0399(5) Uani 1 1 d . . . . .
H16A H 0.1890 0.8320 1.0515 0.060 Uiso 1 1 calc R U . . .
H16B H 0.2032 0.7153 1.0986 0.060 Uiso 1 1 calc R U . . .
H16C H 0.0878 0.7509 1.0524 0.060 Uiso 1 1 calc R U . . .
P2 P 0.22849(3) 0.74587(3) 0.60492(2) 0.01407(7) Uani 1 1 d . . . . .
O21 O 0.16670(9) 0.71986(9) 0.52249(6) 0.0213(2) Uani 1 1 d . . . . .
O22 O 0.35614(9) 0.70181(8) 0.59833(7) 0.0215(2) Uani 1 1 d . . . . .
O23 O 0.25669(9) 0.86739(8) 0.57934(6) 0.0186(2) Uani 1 1 d . . . . .
C21 C 0.21451(14) 0.74509(14) 0.43478(9) 0.0246(3) Uani 1 1 d . . . . .
H21A H 0.2685 0.6898 0.4209 0.030 Uiso 1 1 calc R U . . .
H21B H 0.2564 0.8114 0.4279 0.030 Uiso 1 1 calc R U . . .
C22 C 0.11681(15) 0.75421(15) 0.37585(10) 0.0302(4) Uani 1 1 d . . . . .
H22A H 0.0721 0.6903 0.3867 0.045 Uiso 1 1 calc R U . . .
H22B H 0.1470 0.7651 0.3159 0.045 Uiso 1 1 calc R U . . .
H22C H 0.0677 0.8132 0.3866 0.045 Uiso 1 1 calc R U . . .
C23 C 0.45308(13) 0.74578(13) 0.54363(11) 0.0259(3) Uani 1 1 d . . . . .
H23A H 0.4384 0.8201 0.5230 0.031 Uiso 1 1 calc R U . . .
H23B H 0.4647 0.7091 0.4931 0.031 Uiso 1 1 calc R U . . .
C24 C 0.55696(15) 0.73395(17) 0.59526(13) 0.0397(4) Uani 1 1 d . . . . .
H24A H 0.5465 0.7739 0.6432 0.059 Uiso 1 1 calc R U . . .
H24B H 0.6239 0.7597 0.5587 0.059 Uiso 1 1 calc R U . . .
H24C H 0.5686 0.6605 0.6178 0.059 Uiso 1 1 calc R U . . .
C25 C 0.16519(14) 0.94246(12) 0.56477(10) 0.0240(3) Uani 1 1 d . . . . .
H25A H 0.1060 0.9313 0.6125 0.029 Uiso 1 1 calc R U . . .
H25B H 0.1292 0.9360 0.5105 0.029 Uiso 1 1 calc R U . . .
C26 C 0.21723(18) 1.04838(13) 0.55971(12) 0.0338(4) Uani 1 1 d . . . . .
H26A H 0.2545 1.0531 0.6132 0.051 Uiso 1 1 calc R U . . .
H26B H 0.1571 1.1017 0.5515 0.051 Uiso 1 1 calc R U . . .
H26C H 0.2740 1.0593 0.5112 0.051 Uiso 1 1 calc R U . . .
B B 0.47468(13) 0.26052(12) 0.77916(10) 0.0157(3) Uani 1 1 d . . . . .
C11B C 0.55910(12) 0.34496(11) 0.81168(9) 0.0182(3) Uani 1 1 d . . . . .
C12B C 0.65251(13) 0.38803(13) 0.75887(11) 0.0249(3) Uani 1 1 d . . . . .
H12D H 0.6719 0.3606 0.7073 0.030 Uiso 1 1 calc R U . . .
C13B C 0.71761(14) 0.46855(15) 0.77851(12) 0.0327(4) Uani 1 1 d . . . . .
H13C H 0.7782 0.4964 0.7398 0.039 Uiso 1 1 calc R U . . .
C14B C 0.69412(15) 0.50844(15) 0.85481(13) 0.0347(4) Uani 1 1 d . . . . .
H14D H 0.7369 0.5647 0.8681 0.042 Uiso 1 1 calc R U . . .
C15B C 0.60727(14) 0.46470(14) 0.91106(12) 0.0297(4) Uani 1 1 d . . . . .
H15C H 0.5925 0.4890 0.9646 0.036 Uiso 1 1 calc R U . . .
C16B C 0.54114(13) 0.38500(12) 0.88958(10) 0.0213(3) Uani 1 1 d . . . . .
H16D H 0.4817 0.3567 0.9292 0.026 Uiso 1 1 calc R U . . .
C21B C 0.39206(12) 0.20531(11) 0.86060(9) 0.0166(3) Uani 1 1 d . . . . .
C22B C 0.41659(13) 0.10820(11) 0.90785(9) 0.0188(3) Uani 1 1 d . . . . .
H22D H 0.4832 0.0717 0.8913 0.023 Uiso 1 1 calc R U . . .
C23B C 0.34763(14) 0.06283(12) 0.97802(10) 0.0231(3) Uani 1 1 d . . . . .
H23C H 0.3680 -0.0030 1.0082 0.028 Uiso 1 1 calc R U . . .
C24B C 0.24985(14) 0.11339(13) 1.00378(10) 0.0259(3) Uani 1 1 d . . . . .
H24D H 0.2020 0.0825 1.0510 0.031 Uiso 1 1 calc R U . . .
C25B C 0.22274(14) 0.21020(14) 0.95935(11) 0.0284(3) Uani 1 1 d . . . . .
H25C H 0.1563 0.2463 0.9767 0.034 Uiso 1 1 calc R U . . .
C26B C 0.29246(13) 0.25462(12) 0.88953(11) 0.0241(3) Uani 1 1 d . . . . .
H26D H 0.2720 0.3209 0.8603 0.029 Uiso 1 1 calc R U . . .
C31B C 0.39713(12) 0.32039(11) 0.70154(9) 0.0166(3) Uani 1 1 d . . . . .
C32B C 0.43274(13) 0.40891(11) 0.64478(10) 0.0209(3) Uani 1 1 d . . . . .
H32B H 0.5018 0.4413 0.6547 0.025 Uiso 1 1 calc R U . . .
C33B C 0.37122(15) 0.45153(13) 0.57439(10) 0.0265(3) Uani 1 1 d . . . . .
H33B H 0.3990 0.5114 0.5378 0.032 Uiso 1 1 calc R U . . .
C34B C 0.27028(15) 0.40717(14) 0.55766(11) 0.0289(4) Uani 1 1 d . . . . .
H34B H 0.2288 0.4354 0.5094 0.035 Uiso 1 1 calc R U . . .
C35B C 0.23065(14) 0.32079(14) 0.61258(12) 0.0290(4) Uani 1 1 d . . . . .
H35B H 0.1610 0.2896 0.6024 0.035 Uiso 1 1 calc R U . . .
C36B C 0.29281(13) 0.27929(12) 0.68298(11) 0.0236(3) Uani 1 1 d . . . . .
H36B H 0.2632 0.2205 0.7201 0.028 Uiso 1 1 calc R U . . .
C41B C 0.55069(12) 0.16839(11) 0.73975(9) 0.0171(3) Uani 1 1 d . . . . .
C42B C 0.51507(13) 0.11792(11) 0.67309(9) 0.0191(3) Uani 1 1 d . . . . .
H42B H 0.4478 0.1422 0.6452 0.023 Uiso 1 1 calc R U . . .
C43B C 0.57444(15) 0.03350(12) 0.64614(10) 0.0251(3) Uani 1 1 d . . . . .
H43B H 0.5470 0.0014 0.6010 0.030 Uiso 1 1 calc R U . . .
C44B C 0.67345(15) -0.00363(13) 0.68510(11) 0.0280(3) Uani 1 1 d . . . . .
H44B H 0.7141 -0.0611 0.6671 0.034 Uiso 1 1 calc R U . . .
C45B C 0.71205(14) 0.04462(13) 0.75083(11) 0.0275(3) Uani 1 1 d . . . . .
H45B H 0.7796 0.0201 0.7782 0.033 Uiso 1 1 calc R U . . .
C46B C 0.65186(13) 0.12907(12) 0.77685(10) 0.0228(3) Uani 1 1 d . . . . .
H46B H 0.6805 0.1613 0.8215 0.027 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
Ru CT1 1.87359(19) . ?
Ru N1 2.1553(13) . ?
Ru C4 2.2149(14) . ?
Ru C3 2.2201(14) . ?
Ru C5 2.2351(14) . ?
Ru P1 2.2366(4) . ?
Ru P2 2.2425(4) . ?
Ru C2 2.2504(14) . ?
Ru C1 2.2548(14) . ?
N1 N2 1.450(2) . ?
C1 C2 1.424(2) . ?
C1 C5 1.425(2) . ?
C1 C6 1.505(2) . ?
C2 C3 1.445(2) . ?
C2 C7 1.498(2) . ?
C3 C4 1.425(2) . ?
C3 C8 1.499(2) . ?
C4 C5 1.439(2) . ?
C4 C9 1.502(2) . ?
C5 C10 1.499(2) . ?
P1 O12 1.5915(11) . ?
P1 O11 1.6019(11) . ?
P1 O13 1.6141(11) . ?
O11 C11 1.4615(18) . ?
O12 C13 1.4615(18) . ?
O13 C15 1.4499(18) . ?
C11 C12 1.506(2) . ?
C13 C14 1.507(2) . ?
C15 C16 1.509(2) . ?
P2 O22 1.5950(11) . ?
P2 O21 1.6029(11) . ?
P2 O23 1.6101(10) . ?
O21 C21 1.4543(17) . ?
O22 C23 1.4583(17) . ?
O23 C25 1.4422(18) . ?
C21 C22 1.506(2) . ?
C23 C24 1.494(2) . ?
C25 C26 1.508(2) . ?
B C21B 1.647(2) . ?
B C11B 1.647(2) . ?
B C41B 1.654(2) . ?
B C31B 1.657(2) . ?
C11B C16B 1.407(2) . ?
C11B C12B 1.409(2) . ?
C12B C13B 1.389(2) . ?
C13B C14B 1.390(3) . ?
C14B C15B 1.384(3) . ?
C15B C16B 1.398(2) . ?
C21B C22B 1.403(2) . ?
C21B C26B 1.407(2) . ?
C22B C23B 1.395(2) . ?
C23B C24B 1.382(2) . ?
C24B C25B 1.389(2) . ?
C25B C26B 1.392(2) . ?
C31B C32B 1.405(2) . ?
C31B C36B 1.405(2) . ?
C32B C33B 1.396(2) . ?
C33B C34B 1.381(3) . ?
C34B C35B 1.384(3) . ?
C35B C36B 1.397(2) . ?
C41B C42B 1.404(2) . ?
C41B C46B 1.405(2) . ?
C42B C43B 1.396(2) . ?
C43B C44B 1.388(2) . ?
C44B C45B 1.388(3) . ?
C45B C46B 1.396(2) . ?

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
CT1 Ru N1 123.20(4) . . ?
CT1 Ru C4 33.29(4) . . ?
N1 Ru C4 146.27(5) . . ?
CT1 Ru C3 33.16(4) . . ?
N1 Ru C3 145.81(6) . . ?
C4 Ru C3 37.49(5) . . ?
CT1 Ru C5 33.16(4) . . ?
N1 Ru C5 108.57(5) . . ?
C4 Ru C5 37.72(5) . . ?
C3 Ru C5 62.72(5) . . ?
CT1 Ru P1 125.478(11) . . ?
N1 Ru P1 91.91(4) . . ?
C4 Ru P1 94.32(4) . . ?
C3 Ru P1 121.81(4) . . ?
C5 Ru P1 101.11(4) . . ?
CT1 Ru P2 127.656(11) . . ?
N1 Ru P2 86.82(4) . . ?
C4 Ru P2 126.19(4) . . ?
C3 Ru P2 97.57(4) . . ?
C5 Ru P2 160.24(4) . . ?
P1 Ru P2 90.377(15) . . ?
CT1 Ru C2 32.95(4) . . ?
N1 Ru C2 108.15(6) . . ?
C4 Ru C2 62.71(5) . . ?
C3 Ru C2 37.71(5) . . ?
C5 Ru C2 62.33(5) . . ?
P1 Ru C2 156.96(4) . . ?
P2 Ru C2 101.68(4) . . ?
CT1 Ru C1 32.52(4) . . ?
N1 Ru C1 90.68(6) . . ?
C4 Ru C1 62.21(5) . . ?
C3 Ru C1 62.14(5) . . ?
C5 Ru C1 37.01(6) . . ?
P1 Ru C1 135.35(4) . . ?
P2 Ru C1 134.27(4) . . ?
C2 Ru C1 36.86(5) . . ?
N2 N1 Ru 118.27(10) . . ?
C2 C1 C5 109.10(13) . . ?
C2 C1 C6 125.69(15) . . ?
C5 C1 C6 125.16(15) . . ?
C2 C1 Ru 71.40(8) . . ?
C5 C1 Ru 70.74(8) . . ?
C6 C1 Ru 125.85(10) . . ?
C1 C2 C3 107.22(13) . . ?
C1 C2 C7 126.49(14) . . ?
C3 C2 C7 125.67(14) . . ?
C1 C2 Ru 71.74(8) . . ?
C3 C2 Ru 70.01(8) . . ?
C7 C2 Ru 130.47(10) . . ?
C4 C3 C2 108.09(12) . . ?
C4 C3 C8 126.17(13) . . ?
C2 C3 C8 124.82(13) . . ?
C4 C3 Ru 71.06(8) . . ?
C2 C3 Ru 72.28(8) . . ?
C8 C3 Ru 130.93(10) . . ?
C3 C4 C5 108.11(13) . . ?
C3 C4 C9 125.60(13) . . ?
C5 C4 C9 125.81(13) . . ?
C3 C4 Ru 71.45(8) . . ?
C5 C4 Ru 71.90(8) . . ?
C9 C4 Ru 128.55(10) . . ?
C1 C5 C4 107.48(13) . . ?
C1 C5 C10 125.90(15) . . ?
C4 C5 C10 126.10(15) . . ?
C1 C5 Ru 72.24(8) . . ?
C4 C5 Ru 70.38(8) . . ?
C10 C5 Ru 129.23(11) . . ?
O12 P1 O11 108.74(6) . . ?
O12 P1 O13 97.52(6) . . ?
O11 P1 O13 103.64(6) . . ?
O12 P1 Ru 113.60(4) . . ?
O11 P1 Ru 111.71(4) . . ?
O13 P1 Ru 120.24(4) . . ?
C11 O11 P1 125.19(10) . . ?
C13 O12 P1 126.55(9) . . ?
C15 O13 P1 123.55(10) . . ?
O11 C11 C12 107.98(14) . . ?
O12 C13 C14 108.31(13) . . ?
O13 C15 C16 107.13(14) . . ?
O22 P2 O21 106.91(6) . . ?
O22 P2 O23 98.04(6) . . ?
O21 P2 O23 102.69(6) . . ?
O22 P2 Ru 112.20(4) . . ?
O21 P2 Ru 111.34(4) . . ?
O23 P2 Ru 123.86(4) . . ?
C21 O21 P2 123.63(10) . . ?
C23 O22 P2 128.46(10) . . ?
C25 O23 P2 120.24(10) . . ?
O21 C21 C22 107.70(13) . . ?
O22 C23 C24 108.27(14) . . ?
O23 C25 C26 107.03(14) . . ?
C21B B C11B 109.94(12) . . ?
C21B B C41B 108.15(11) . . ?
C11B B C41B 110.69(11) . . ?
C21B B C31B 110.90(11) . . ?
C11B B C31B 109.36(11) . . ?
C41B B C31B 107.78(11) . . ?
C16B C11B C12B 114.66(14) . . ?
C16B C11B B 124.17(13) . . ?
C12B C11B B 121.05(13) . . ?
C13B C12B C11B 123.28(15) . . ?
C12B C13B C14B 120.03(16) . . ?
C15B C14B C13B 118.78(16) . . ?
C14B C15B C16B 120.43(16) . . ?
C15B C16B C11B 122.67(15) . . ?
C22B C21B C26B 114.99(13) . . ?
C22B C21B B 123.22(12) . . ?
C26B C21B B 121.75(13) . . ?
C23B C22B C21B 122.99(14) . . ?
C24B C23B C22B 120.18(15) . . ?
C23B C24B C25B 118.82(15) . . ?
C24B C25B C26B 120.37(15) . . ?
C25B C26B C21B 122.64(15) . . ?
C32B C31B C36B 114.53(13) . . ?
C32B C31B B 124.13(13) . . ?
C36B C31B B 121.11(13) . . ?
C33B C32B C31B 122.97(15) . . ?
C34B C33B C32B 120.44(15) . . ?
C33B C34B C35B 118.76(15) . . ?
C34B C35B C36B 120.18(16) . . ?
C35B C36B C31B 123.10(15) . . ?
C42B C41B C46B 115.28(13) . . ?
C42B C41B B 123.33(12) . . ?
C46B C41B B 121.17(13) . . ?
C43B C42B C41B 122.71(14) . . ?
C44B C43B C42B 120.20(15) . . ?
C43B C44B C45B 118.90(14) . . ?
C44B C45B C46B 120.19(15) . . ?
C45B C46B C41B 122.72(15) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1B O22 0.87(3) 2.19(2) 2.8209(17) 130(2) .
N2 H2A O11 0.91(3) 2.51(3) 3.231(2) 136(2) .

_refine_diff_density_max         1.307
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.057



####################################################################### 
# 
# 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_gg22_b
_database_code_depnum_ccdc_archive 'CCDC 1853964'
_audit_update_record             
;
2018-07-05 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H21 Ru, C24 H20 B'
_chemical_formula_sum            'C40 H41 B Ru'
_chemical_formula_weight         633.61

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

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

_cell_length_a                   28.0267(17)
_cell_length_b                   9.7510(6)
_cell_length_c                   11.3395(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3099.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9645
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      26.36

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.099
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.011
_exptl_absorpt_coefficient_mu    0.533
_shelx_estimated_absorpt_T_min   0.949
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6806
_exptl_absorpt_correction_T_max  0.7364
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Incoatec high brillance I\muS microsource'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74078
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.545
_diffrn_reflns_theta_max         26.431
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6356
_reflns_number_gt                5960
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.898
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'

_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)+(0.0190P)²+6.3999P] 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_abs_structure_details 
;
 Flack x determined using 2615 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6356
_refine_ls_number_parameters     384
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0706
_refine_ls_wR_factor_gt          0.0691
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.89367(2) 0.38178(3) 0.66264(4) 0.01067(8) Uani 1 1 d . . . . .
C1 C 0.84819(16) 0.4777(5) 0.5295(4) 0.0117(9) Uani 1 1 d . . . . .
C2 C 0.83751(17) 0.3332(5) 0.5383(4) 0.0115(9) Uani 1 1 d . . . . .
C4 C 0.91637(17) 0.3558(5) 0.4800(4) 0.0152(10) Uani 1 1 d . . . . .
C3 C 0.8798(2) 0.2591(6) 0.5050(5) 0.0143(11) Uani 1 1 d . . . . .
C5 C 0.89742(19) 0.4920(6) 0.4929(5) 0.0145(12) Uani 1 1 d . . . . .
C6 C 0.81318(17) 0.5905(5) 0.5471(4) 0.0169(10) Uani 1 1 d . . . . .
H6A H 0.8303 0.6767 0.5609 0.025 Uiso 1 1 calc R U . . .
H6B H 0.7930 0.5696 0.6154 0.025 Uiso 1 1 calc R U . . .
H6C H 0.7932 0.5994 0.4766 0.025 Uiso 1 1 calc R U . . .
C7 C 0.79064(16) 0.2740(5) 0.5742(4) 0.0163(10) Uani 1 1 d . . . . .
H7A H 0.7694 0.2703 0.5057 0.024 Uiso 1 1 calc R U . . .
H7B H 0.7763 0.3316 0.6355 0.024 Uiso 1 1 calc R U . . .
H7C H 0.7955 0.1812 0.6051 0.024 Uiso 1 1 calc R U . . .
C8 C 0.88450(17) 0.1055(5) 0.4956(4) 0.0187(10) Uani 1 1 d . . . . .
H8A H 0.8780 0.0768 0.4143 0.028 Uiso 1 1 calc R U . . .
H8B H 0.8616 0.0616 0.5488 0.028 Uiso 1 1 calc R U . . .
H8C H 0.9169 0.0781 0.5176 0.028 Uiso 1 1 calc R U . . .
C9 C 0.96569(17) 0.3226(5) 0.4373(4) 0.0194(10) Uani 1 1 d . . . . .
H9A H 0.9766 0.2371 0.4738 0.029 Uiso 1 1 calc R U . . .
H9B H 0.9875 0.3972 0.4587 0.029 Uiso 1 1 calc R U . . .
H9C H 0.9653 0.3119 0.3513 0.029 Uiso 1 1 calc R U . . .
C10 C 0.92182(19) 0.6235(5) 0.4653(4) 0.0216(11) Uani 1 1 d . . . . .
H10A H 0.9561 0.6143 0.4808 0.032 Uiso 1 1 calc R U . . .
H10B H 0.9086 0.6967 0.5148 0.032 Uiso 1 1 calc R U . . .
H10C H 0.9169 0.6463 0.3820 0.032 Uiso 1 1 calc R U . . .
C11 C 0.8878(2) 0.2409(7) 0.8141(5) 0.0206(14) Uani 1 1 d . . . . .
H11 H 0.8742 0.1516 0.8166 0.025 Uiso 1 1 calc R U . . .
C12 C 0.9370(2) 0.2589(6) 0.7863(4) 0.0233(11) Uani 1 1 d . . . . .
H12 H 0.9565 0.1811 0.7717 0.028 Uiso 1 1 calc R U . . .
C13 C 0.95674(17) 0.3919(6) 0.7805(4) 0.0217(11) Uani 1 1 d . . . . .
H13 H 0.9894 0.4038 0.7608 0.026 Uiso 1 1 calc R U . . .
C14 C 0.92799(19) 0.5066(5) 0.8039(4) 0.0196(11) Uani 1 1 d . . . . .
H14 H 0.9414 0.5960 0.8010 0.023 Uiso 1 1 calc R U . . .
C15 C 0.8790(2) 0.4900(6) 0.8317(4) 0.0160(12) Uani 1 1 d . . . . .
H15 H 0.8594 0.5676 0.8461 0.019 Uiso 1 1 calc R U . . .
C16 C 0.85972(18) 0.3559(5) 0.8375(4) 0.0178(11) Uani 1 1 d . . . . .
H16 H 0.8271 0.3441 0.8578 0.021 Uiso 1 1 calc R U . . .
B B 0.63132(18) 0.3658(5) 0.6058(4) 0.0110(10) Uani 1 1 d . . . . .
C11B C 0.65092(16) 0.3913(5) 0.4710(4) 0.0116(9) Uani 1 1 d . . . . .
C12B C 0.62360(17) 0.3467(5) 0.3740(4) 0.0144(9) Uani 1 1 d . . . . .
H12B H 0.5932 0.3071 0.3887 0.017 Uiso 1 1 calc R U . . .
C13B C 0.63894(17) 0.3577(5) 0.2583(4) 0.0164(10) Uani 1 1 d . . . . .
H13B H 0.6190 0.3271 0.1959 0.020 Uiso 1 1 calc R U . . .
C14B C 0.68343(17) 0.4136(5) 0.2332(4) 0.0150(9) Uani 1 1 d . . . . .
H14B H 0.6945 0.4196 0.1542 0.018 Uiso 1 1 calc R U . . .
C15B C 0.71110(17) 0.4599(5) 0.3251(4) 0.0159(10) Uani 1 1 d . . . . .
H15B H 0.7414 0.4994 0.3096 0.019 Uiso 1 1 calc R U . . .
C16B C 0.69489(16) 0.4492(5) 0.4407(4) 0.0132(9) Uani 1 1 d . . . . .
H16B H 0.7147 0.4831 0.5021 0.016 Uiso 1 1 calc R U . . .
C21B C 0.66988(15) 0.4231(4) 0.7038(4) 0.0102(9) Uani 1 1 d . . . . .
C22B C 0.68439(16) 0.5625(5) 0.7014(4) 0.0135(9) Uani 1 1 d . . . . .
H22B H 0.6703 0.6219 0.6448 0.016 Uiso 1 1 calc R U . . .
C23B C 0.71807(17) 0.6152(5) 0.7776(4) 0.0188(10) Uani 1 1 d . . . . .
H23B H 0.7271 0.7089 0.7717 0.023 Uiso 1 1 calc R U . . .
C24B C 0.73883(17) 0.5324(5) 0.8629(4) 0.0181(10) Uani 1 1 d . . . . .
H24B H 0.7629 0.5675 0.9135 0.022 Uiso 1 1 calc R U . . .
C25B C 0.72383(18) 0.3979(5) 0.8732(4) 0.0171(10) Uani 1 1 d . . . . .
H25B H 0.7367 0.3412 0.9335 0.020 Uiso 1 1 calc R U . . .
C26B C 0.69002(16) 0.3452(5) 0.7956(4) 0.0127(9) Uani 1 1 d . . . . .
H26B H 0.6801 0.2527 0.8050 0.015 Uiso 1 1 calc R U . . .
C31B C 0.62288(16) 0.1995(5) 0.6187(4) 0.0123(9) Uani 1 1 d . . . . .
C32B C 0.66176(17) 0.1071(5) 0.6201(4) 0.0164(10) Uani 1 1 d . . . . .
H32B H 0.6932 0.1430 0.6133 0.020 Uiso 1 1 calc R U . . .
C33B C 0.65607(18) -0.0340(5) 0.6310(4) 0.0180(11) Uani 1 1 d . . . . .
H33B H 0.6833 -0.0918 0.6349 0.022 Uiso 1 1 calc R U . . .
C34B C 0.61083(19) -0.0902(5) 0.6361(4) 0.0190(12) Uani 1 1 d . . . . .
H34B H 0.6068 -0.1866 0.6431 0.023 Uiso 1 1 calc R U . . .
C35B C 0.57181(17) -0.0052(5) 0.6310(4) 0.0169(10) Uani 1 1 d . . . . .
H35B H 0.5406 -0.0431 0.6332 0.020 Uiso 1 1 calc R U . . .
C36B C 0.57776(17) 0.1377(5) 0.6226(4) 0.0155(10) Uani 1 1 d . . . . .
H36B H 0.5502 0.1944 0.6194 0.019 Uiso 1 1 calc R U . . .
C41B C 0.58110(15) 0.4522(4) 0.6287(4) 0.0087(9) Uani 1 1 d . . . . .
C42B C 0.55908(17) 0.4471(5) 0.7402(4) 0.0127(9) Uani 1 1 d . . . . .
H42B H 0.5726 0.3905 0.7997 0.015 Uiso 1 1 calc R U . . .
C43B C 0.51820(16) 0.5221(5) 0.7661(4) 0.0149(10) Uani 1 1 d . . . . .
H43B H 0.5044 0.5163 0.8424 0.018 Uiso 1 1 calc R U . . .
C44B C 0.49770(16) 0.6047(5) 0.6818(4) 0.0165(12) Uani 1 1 d . . . . .
H44B H 0.4696 0.6554 0.6992 0.020 Uiso 1 1 calc R U . . .
C45B C 0.51843(18) 0.6129(6) 0.5714(5) 0.0213(11) Uani 1 1 d . . . . .
H45B H 0.5047 0.6699 0.5125 0.026 Uiso 1 1 calc R U . . .
C46B C 0.55947(17) 0.5375(5) 0.5465(4) 0.0153(10) Uani 1 1 d . . . . .
H46B H 0.5732 0.5448 0.4702 0.018 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
Ru C2 2.166(5) . ?
Ru C4 2.181(5) . ?
Ru C1 2.186(4) . ?
Ru C3 2.186(6) . ?
Ru C11 2.206(6) . ?
Ru C5 2.207(6) . ?
Ru C12 2.208(5) . ?
Ru C16 2.214(5) . ?
Ru C13 2.218(5) . ?
Ru C15 2.226(5) . ?
Ru C14 2.230(5) . ?
C1 C2 1.443(6) . ?
C1 C5 1.448(7) . ?
C1 C6 1.488(6) . ?
C2 C3 1.439(8) . ?
C2 C7 1.492(6) . ?
C4 C3 1.420(8) . ?
C4 C5 1.438(8) . ?
C4 C9 1.500(7) . ?
C3 C8 1.508(8) . ?
C5 C10 1.487(7) . ?
C11 C16 1.395(8) . ?
C11 C12 1.425(8) . ?
C12 C13 1.412(8) . ?
C13 C14 1.404(7) . ?
C14 C15 1.419(7) . ?
C15 C16 1.416(8) . ?
B C11B 1.643(7) . ?
B C31B 1.646(7) . ?
B C21B 1.648(7) . ?
B C41B 1.661(7) . ?
C11B C16B 1.399(6) . ?
C11B C12B 1.409(6) . ?
C12B C13B 1.385(6) . ?
C13B C14B 1.390(7) . ?
C14B C15B 1.375(7) . ?
C15B C16B 1.391(6) . ?
C21B C26B 1.407(6) . ?
C21B C22B 1.419(6) . ?
C22B C23B 1.380(7) . ?
C23B C24B 1.389(7) . ?
C24B C25B 1.382(7) . ?
C25B C26B 1.392(6) . ?
C31B C36B 1.401(6) . ?
C31B C32B 1.414(6) . ?
C32B C33B 1.390(7) . ?
C33B C34B 1.383(7) . ?
C34B C35B 1.374(7) . ?
C35B C36B 1.407(6) . ?
C41B C46B 1.389(6) . ?
C41B C42B 1.407(6) . ?
C42B C43B 1.390(7) . ?
C43B C44B 1.375(7) . ?
C44B C45B 1.382(7) . ?
C45B C46B 1.394(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Ru C4 64.43(18) . . ?
C2 Ru C1 38.74(17) . . ?
C4 Ru C1 64.16(17) . . ?
C2 Ru C3 38.6(2) . . ?
C4 Ru C3 38.0(2) . . ?
C1 Ru C3 64.3(2) . . ?
C2 Ru C11 108.4(2) . . ?
C4 Ru C11 133.5(2) . . ?
C1 Ru C11 139.5(2) . . ?
C3 Ru C11 106.43(18) . . ?
C2 Ru C5 64.73(19) . . ?
C4 Ru C5 38.26(19) . . ?
C1 Ru C5 38.48(18) . . ?
C3 Ru C5 64.0(2) . . ?
C11 Ru C5 170.4(2) . . ?
C2 Ru C12 134.0(2) . . ?
C4 Ru C12 112.30(19) . . ?
C1 Ru C12 172.42(19) . . ?
C3 Ru C12 108.7(2) . . ?
C11 Ru C12 37.7(2) . . ?
C5 Ru C12 142.4(2) . . ?
C2 Ru C16 104.3(2) . . ?
C4 Ru C16 164.27(18) . . ?
C1 Ru C16 114.63(18) . . ?
C3 Ru C16 126.4(2) . . ?
C11 Ru C16 36.8(2) . . ?
C5 Ru C16 149.0(2) . . ?
C12 Ru C16 66.76(19) . . ?
C2 Ru C13 168.9(2) . . ?
C4 Ru C13 110.16(18) . . ?
C1 Ru C13 149.51(19) . . ?
C3 Ru C13 131.2(2) . . ?
C11 Ru C13 67.6(2) . . ?
C5 Ru C13 117.8(2) . . ?
C12 Ru C13 37.2(2) . . ?
C16 Ru C13 78.92(18) . . ?
C2 Ru C15 122.0(2) . . ?
C4 Ru C15 157.9(2) . . ?
C1 Ru C15 106.50(19) . . ?
C3 Ru C15 158.5(2) . . ?
C11 Ru C15 67.1(2) . . ?
C5 Ru C15 121.93(16) . . ?
C12 Ru C15 79.2(2) . . ?
C16 Ru C15 37.2(2) . . ?
C13 Ru C15 66.9(2) . . ?
C2 Ru C14 154.23(18) . . ?
C4 Ru C14 128.28(19) . . ?
C1 Ru C14 120.94(18) . . ?
C3 Ru C14 164.3(2) . . ?
C11 Ru C14 79.2(2) . . ?
C5 Ru C14 109.9(2) . . ?
C12 Ru C14 66.62(19) . . ?
C16 Ru C14 66.68(19) . . ?
C13 Ru C14 36.79(19) . . ?
C15 Ru C14 37.13(19) . . ?
C2 C1 C5 108.2(4) . . ?
C2 C1 C6 125.1(4) . . ?
C5 C1 C6 126.6(4) . . ?
C2 C1 Ru 69.9(3) . . ?
C5 C1 Ru 71.6(3) . . ?
C6 C1 Ru 127.5(3) . . ?
C3 C2 C1 107.5(4) . . ?
C3 C2 C7 127.1(4) . . ?
C1 C2 C7 125.4(4) . . ?
C3 C2 Ru 71.4(3) . . ?
C1 C2 Ru 71.4(3) . . ?
C7 C2 Ru 123.1(3) . . ?
C3 C4 C5 109.1(5) . . ?
C3 C4 C9 125.9(5) . . ?
C5 C4 C9 124.9(4) . . ?
C3 C4 Ru 71.2(3) . . ?
C5 C4 Ru 71.9(3) . . ?
C9 C4 Ru 126.9(3) . . ?
C4 C3 C2 108.3(5) . . ?
C4 C3 C8 125.6(5) . . ?
C2 C3 C8 126.1(5) . . ?
C4 C3 Ru 70.8(3) . . ?
C2 C3 Ru 69.9(3) . . ?
C8 C3 Ru 125.9(4) . . ?
C4 C5 C1 107.0(5) . . ?
C4 C5 C10 127.3(5) . . ?
C1 C5 C10 125.6(5) . . ?
C4 C5 Ru 69.9(3) . . ?
C1 C5 Ru 70.0(3) . . ?
C10 C5 Ru 128.7(4) . . ?
C16 C11 C12 119.2(6) . . ?
C16 C11 Ru 71.9(3) . . ?
C12 C11 Ru 71.3(3) . . ?
C13 C12 C11 120.2(5) . . ?
C13 C12 Ru 71.8(3) . . ?
C11 C12 Ru 71.1(3) . . ?
C14 C13 C12 119.9(5) . . ?
C14 C13 Ru 72.0(3) . . ?
C12 C13 Ru 71.0(3) . . ?
C13 C14 C15 120.5(5) . . ?
C13 C14 Ru 71.2(3) . . ?
C15 C14 Ru 71.3(3) . . ?
C16 C15 C14 119.0(5) . . ?
C16 C15 Ru 70.9(3) . . ?
C14 C15 Ru 71.6(3) . . ?
C11 C16 C15 121.2(5) . . ?
C11 C16 Ru 71.3(3) . . ?
C15 C16 Ru 71.9(3) . . ?
C11B B C31B 106.3(4) . . ?
C11B B C21B 110.9(4) . . ?
C31B B C21B 111.6(4) . . ?
C11B B C41B 110.7(4) . . ?
C31B B C41B 111.4(4) . . ?
C21B B C41B 106.1(4) . . ?
C16B C11B C12B 114.3(4) . . ?
C16B C11B B 125.7(4) . . ?
C12B C11B B 119.9(4) . . ?
C13B C12B C11B 123.2(4) . . ?
C12B C13B C14B 120.2(4) . . ?
C15B C14B C13B 118.7(4) . . ?
C14B C15B C16B 120.3(4) . . ?
C15B C16B C11B 123.3(4) . . ?
C26B C21B C22B 114.6(4) . . ?
C26B C21B B 125.4(4) . . ?
C22B C21B B 119.9(4) . . ?
C23B C22B C21B 122.8(4) . . ?
C22B C23B C24B 120.4(5) . . ?
C25B C24B C23B 118.9(4) . . ?
C24B C25B C26B 120.3(4) . . ?
C25B C26B C21B 122.8(4) . . ?
C36B C31B C32B 114.9(4) . . ?
C36B C31B B 123.8(4) . . ?
C32B C31B B 121.2(4) . . ?
C33B C32B C31B 122.9(4) . . ?
C34B C33B C32B 120.1(4) . . ?
C35B C34B C33B 119.3(4) . . ?
C34B C35B C36B 120.4(4) . . ?
C31B C36B C35B 122.3(4) . . ?
C46B C41B C42B 115.7(4) . . ?
C46B C41B B 124.6(4) . . ?
C42B C41B B 119.6(4) . . ?
C43B C42B C41B 122.1(4) . . ?
C44B C43B C42B 120.4(4) . . ?
C43B C44B C45B 119.2(4) . . ?
C44B C45B C46B 120.0(5) . . ?
C41B C46B C45B 122.7(4) . . ?

_refine_diff_density_max         1.318
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.071



