# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_run
_database_code_depnum_ccdc_archive 'CCDC 1570483'
_audit_update_record             
;
2017-08-23 deposited with the CCDC.
2017-10-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H31 B9 Ni Ru'
_chemical_formula_sum            'C17 H31 B9 Ni Ru'
_chemical_formula_weight         492.49

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'
Ni Ni 0.3393 1.1124 '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           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_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, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   14.285(4)
_cell_length_b                   10.242(3)
_cell_length_c                   28.482(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4167.4(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    817
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       block
_exptl_crystal_colour            dark-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_F_000             2000
_exptl_transmission_factor_min   0.716
_exptl_transmission_factor_max   0.854
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.629
_shelx_estimated_absorpt_T_min   0.716
_shelx_estimated_absorpt_T_max   0.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  "Bruker APEX II CCD area detector'"
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44789
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.447
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11044
_reflns_number_gt                9293
_reflns_threshold_expression     I>2σ(I)
_reflns_Friedel_coverage         0.961
_reflns_Friedel_fraction_max     0.999
_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 APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+7.5000P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.61(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11044
_refine_ls_number_parameters     514
_refine_ls_number_restraints     177
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.0938
_refine_ls_wR_factor_gt          0.0900
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_restrained_S_all      1.378
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.004

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 1.1773(6) 0.8703(8) 0.1608(3) 0.0228(16) Uani 1 1 d . U . . .
H1 H 1.1848 0.7781 0.1415 0.027 Uiso 1 1 d R U . . .
C2 C 1.2578(5) 0.9305(7) 0.1895(3) 0.0241(15) Uani 1 1 d . U . . .
H2 H 1.3146 0.8834 0.1890 0.029 Uiso 1 1 d R U . . .
Ni3 Ni 1.13426(6) 1.00950(10) 0.11065(4) 0.0205(2) Uani 1 1 d . . . . .
C4 C 1.0695(5) 0.9312(7) 0.1697(3) 0.0220(14) Uani 1 1 d . U . . .
H4A H 1.0368 0.8512 0.1634 0.026 Uiso 1 1 d R U . . .
Ru5 Ru 1.14546(3) 0.88253(5) 0.23470(2) 0.01521(11) Uani 1 1 d . . . . .
B6 B 1.2512(5) 1.0410(7) 0.2285(3) 0.0234(16) Uani 1 1 d . U . . .
H6 H 1.3184 1.0467 0.2416 0.028 Uiso 1 1 d R U . . .
B7 B 1.2517(6) 1.0729(8) 0.1610(3) 0.0245(16) Uani 1 1 d . U . . .
H7 H 1.3059 1.0917 0.1399 0.029 Uiso 1 1 d R U . . .
B8 B 1.0405(6) 1.0857(8) 0.1565(3) 0.0211(16) Uani 1 1 d . U . . .
H8 H 0.9704 1.0954 0.1390 0.025 Uiso 1 1 d R U . . .
B9 B 1.0397(5) 1.0266(8) 0.2159(3) 0.0217(15) Uani 1 1 d . U . . .
H9 H 0.9742 1.0358 0.2330 0.026 Uiso 1 1 d R U . . .
B10 B 1.1347(5) 1.0989(8) 0.2450(3) 0.0192(8) Uani 1 1 d . U . . .
H10 H 1.1443 1.1228 0.2803 0.023 Uiso 1 1 d R U . . .
B11 B 1.1489(5) 1.1787(9) 0.1501(3) 0.0211(16) Uani 1 1 d . U . . .
H11A H 1.1425 1.2691 0.1308 0.025 Uiso 1 1 d R U . . .
B12 B 1.0815(5) 1.1900(8) 0.2016(3) 0.0200(15) Uani 1 1 d . U . . .
H12 H 1.0371 1.2719 0.2099 0.024 Uiso 1 1 d R U . . .
B13 B 1.2036(5) 1.1896(8) 0.2043(3) 0.0232(16) Uani 1 1 d . U . . .
H13 H 1.237(5) 1.279(7) 0.208(2) 0.026(19) Uiso 1 1 d . . . . .
C14 C 1.1960(7) 1.0728(8) 0.0500(3) 0.044(2) Uani 1 1 d D U . . .
H14B H 1.2479 1.1378 0.0472 0.053 Uiso 1 1 calc R U . . .
C15 C 1.0993(7) 1.0986(8) 0.0473(3) 0.0368(19) Uani 1 1 d D U . . .
H15B H 1.0685 1.1854 0.0429 0.044 Uiso 1 1 calc R U . . .
C16 C 1.0584(7) 0.9814(10) 0.0474(3) 0.050(2) Uani 1 1 d D U . . .
H16B H 0.9894 0.9658 0.0453 0.060 Uiso 1 1 calc R U . . .
C17 C 1.2049(6) 0.9349(8) 0.0523(3) 0.039(2) Uani 1 1 d D U . . .
H17B H 1.2649 0.8847 0.0528 0.047 Uiso 1 1 calc R U . . .
C18 C 1.1240(6) 0.8873(8) 0.0518(3) 0.0332(17) Uani 1 1 d D U . . .
H18B H 1.1101 0.7917 0.0532 0.040 Uiso 1 1 calc R U . . .
C19 C 1.1479(4) 0.6685(7) 0.2495(3) 0.0182(14) Uani 1 1 d . U . . .
C20 C 1.2196(4) 0.7306(7) 0.2755(3) 0.0223(14) Uani 1 1 d . U . . .
C21 C 1.1775(5) 0.8216(7) 0.3075(3) 0.0219(14) Uani 1 1 d . U . . .
C22 C 1.0778(5) 0.8145(7) 0.3007(3) 0.0209(14) Uani 1 1 d . U . . .
C23 C 1.0596(5) 0.7207(7) 0.2644(2) 0.0206(14) Uani 1 1 d . U . . .
C24 C 1.1603(6) 0.5588(8) 0.2152(3) 0.0287(16) Uani 1 1 d . U . . .
H24D H 1.1584 0.4753 0.2320 0.043 Uiso 1 1 calc R U . . .
H24E H 1.2208 0.5680 0.1993 0.043 Uiso 1 1 calc R U . . .
H24F H 1.1098 0.5613 0.1919 0.043 Uiso 1 1 calc R U . . .
C25 C 1.3227(5) 0.7034(8) 0.2717(3) 0.0315(16) Uani 1 1 d . U . . .
H25D H 1.3393 0.6314 0.2927 0.047 Uiso 1 1 calc R U . . .
H25E H 1.3579 0.7817 0.2805 0.047 Uiso 1 1 calc R U . . .
H25F H 1.3379 0.6793 0.2393 0.047 Uiso 1 1 calc R U . . .
C26 C 1.2254(5) 0.9021(8) 0.3434(3) 0.0307(17) Uani 1 1 d . U . . .
H26D H 1.2307 0.8524 0.3726 0.046 Uiso 1 1 calc R U . . .
H26E H 1.1892 0.9818 0.3490 0.046 Uiso 1 1 calc R U . . .
H26F H 1.2881 0.9253 0.3322 0.046 Uiso 1 1 calc R U . . .
C27 C 1.0065(5) 0.8844(8) 0.3291(3) 0.0289(16) Uani 1 1 d . U . . .
H27D H 0.9893 0.8310 0.3563 0.043 Uiso 1 1 calc R U . . .
H27E H 0.9508 0.9004 0.3098 0.043 Uiso 1 1 calc R U . . .
H27F H 1.0322 0.9679 0.3399 0.043 Uiso 1 1 calc R U . . .
C28 C 0.9653(5) 0.6801(7) 0.2467(3) 0.0290(16) Uani 1 1 d . U . . .
H28D H 0.9421 0.6068 0.2655 0.043 Uiso 1 1 calc R U . . .
H28E H 0.9704 0.6534 0.2138 0.043 Uiso 1 1 calc R U . . .
H28F H 0.9217 0.7536 0.2493 0.043 Uiso 1 1 calc R U . . .
B1' B 1.5825(10) 0.6360(12) 0.5080(4) 0.024(2) Uani 0.7 1 d . U P A 1
H1' H 1.5567 0.7260 0.5262 0.04(3) Uiso 0.7 1 calc R . P A 1
C2' C 1.5044(7) 0.5706(9) 0.4777(4) 0.0217(19) Uani 0.7 1 d . U P A 1
H2' H 1.4463 0.6165 0.4816 0.026 Uiso 0.7 1 d R U P A 1
C4' C 1.6900(8) 0.5752(10) 0.5026(4) 0.021(2) Uani 0.7 1 d . U P A 1
H4' H 1.7446 0.6483 0.5129 0.025 Uiso 0.7 1 calc R U P A 1
B1" B 1.6410(17) 0.635(2) 0.5086(7) 0.009(4) Uiso 0.3 1 d . . P A 2
H1" H 1.6588 0.7242 0.5293 0.011 Uiso 0.3 1 calc R U P A 2
C2" C 1.5405(15) 0.5755(19) 0.4928(7) 0.008(4) Uiso 0.3 1 d . . P A 2
H2" H 1.4852 0.6287 0.4926 0.009 Uiso 0.3 1 d R U P A 2
C4" C 1.7325(14) 0.5737(19) 0.4861(8) 0.013(4) Uiso 0.3 1 d . . P A 2
H4" H 1.7984 0.6292 0.4936 0.015 Uiso 0.3 1 calc R U P A 2
B10' B 1.6267(5) 0.4002(8) 0.4264(3) 0.0192(8) Uani 1 1 d . U . . .
H10' H 1.6382 0.3633 0.3913 0.012(16) Uiso 1 1 d R . . . .
Ni3' Ni 1.60321(8) 0.49821(9) 0.55899(4) 0.0337(3) Uani 1 1 d . . . . .
Ru5' Ru 1.62546(3) 0.61749(5) 0.43465(2) 0.01733(12) Uani 1 1 d . . . . .
B6' B 1.5190(5) 0.4630(8) 0.4416(3) 0.0224(16) Uani 1 1 d . U . . .
H6' H 1.4657 0.4323 0.4124 0.027 Uiso 1 1 d R U . A .
B7' B 1.5058(6) 0.4233(8) 0.5056(3) 0.0210(15) Uani 1 1 d . U . . .
H7' H 1.4454 0.4013 0.5197 0.025 Uiso 1 1 d R U . A .
B8' B 1.7157(5) 0.4240(8) 0.5188(3) 0.0245(16) Uani 1 1 d . U . . .
H8' H 1.7811 0.3904 0.5306 0.029 Uiso 1 1 d R U . A .
B9' B 1.7291(6) 0.4707(9) 0.4564(3) 0.0298(18) Uani 1 1 d . U . . .
H9' H 1.7898 0.4693 0.4420 0.036 Uiso 1 1 d R U . A .
B11' B 1.6093(5) 0.3257(9) 0.5218(3) 0.0233(16) Uani 1 1 d . U . . .
H11' H 1.6048 0.2382 0.5428 0.028 Uiso 1 1 d R U . . .
B12' B 1.6830(6) 0.3134(8) 0.4723(3) 0.0244(16) Uani 1 1 d . U . . .
H12' H 1.7234 0.2261 0.4659 0.029 Uiso 1 1 d R U . . .
B13' B 1.5617(5) 0.3116(8) 0.4653(3) 0.0207(15) Uani 1 1 d . U . . .
H13' H 1.5270 0.2380 0.4532 0.025 Uiso 1 1 d R U . . .
C14' C 1.5600(11) 0.6364(15) 0.6113(6) 0.038(4) Uiso 0.5 1 d D . P A 1
H14A H 1.5536 0.7329 0.6071 0.045 Uiso 0.5 1 calc R U P A 1
C15' C 1.4907(12) 0.5480(15) 0.6098(6) 0.033(4) Uiso 0.5 1 d D . P A 1
H15A H 1.4260 0.5714 0.5994 0.039 Uiso 0.5 1 calc R U P A 1
C16' C 1.5166(14) 0.4283(19) 0.6156(10) 0.053(8) Uiso 0.5 1 d D . P A 1
H16A H 1.4759 0.3489 0.6157 0.064 Uiso 0.5 1 calc R U P A 1
C17' C 1.6268(10) 0.4348(14) 0.6264(6) 0.019(3) Uiso 0.5 1 d D . P A 1
H17A H 1.6663 0.3576 0.6347 0.023 Uiso 0.5 1 calc R U P A 1
C18' C 1.6576(10) 0.5550(14) 0.6244(6) 0.026(3) Uiso 0.5 1 d D . P A 1
H18A H 1.7211 0.5898 0.6321 0.031 Uiso 0.5 1 calc R U P A 1
C19' C 1.6243(5) 0.8305(8) 0.4176(3) 0.0188(14) Uani 1 1 d . U . . .
C20' C 1.5516(5) 0.7668(7) 0.3926(3) 0.0213(14) Uani 1 1 d . U . . .
C21' C 1.5942(5) 0.6753(7) 0.3619(3) 0.0195(14) Uani 1 1 d . U . . .
C22' C 1.6928(5) 0.6818(7) 0.3685(3) 0.0223(14) Uani 1 1 d . U . . .
C23' C 1.7114(5) 0.7772(7) 0.4037(3) 0.0217(14) Uani 1 1 d . U . . .
C24' C 1.6101(5) 0.9418(8) 0.4513(3) 0.0271(16) Uani 1 1 d . U . . .
H24A H 1.6133 1.0247 0.4341 0.041 Uiso 1 1 calc R U . . .
H24B H 1.6592 0.9397 0.4753 0.041 Uiso 1 1 calc R U . . .
H24C H 1.5487 0.9334 0.4663 0.041 Uiso 1 1 calc R U . . .
C25' C 1.4493(5) 0.7945(8) 0.3951(3) 0.0317(17) Uani 1 1 d . U . . .
H25A H 1.4336 0.8648 0.3731 0.048 Uiso 1 1 calc R U . . .
H25B H 1.4329 0.8215 0.4271 0.048 Uiso 1 1 calc R U . . .
H25C H 1.4142 0.7157 0.3868 0.048 Uiso 1 1 calc R U . . .
C26' C 1.5455(5) 0.5924(8) 0.3253(3) 0.0277(16) Uani 1 1 d . U . . .
H26A H 1.5405 0.6417 0.2959 0.042 Uiso 1 1 calc R U . . .
H26B H 1.4827 0.5694 0.3364 0.042 Uiso 1 1 calc R U . . .
H26C H 1.5817 0.5126 0.3199 0.042 Uiso 1 1 calc R U . . .
C27' C 1.7650(5) 0.6090(8) 0.3397(3) 0.0345(19) Uani 1 1 d . U . . .
H27A H 1.7818 0.6610 0.3121 0.052 Uiso 1 1 calc R U . . .
H27B H 1.7390 0.5250 0.3296 0.052 Uiso 1 1 calc R U . . .
H27C H 1.8210 0.5938 0.3589 0.052 Uiso 1 1 calc R U . . .
C28' C 1.8056(5) 0.8211(8) 0.4205(3) 0.0323(17) Uani 1 1 d . U . . .
H28A H 1.8281 0.8924 0.4005 0.049 Uiso 1 1 calc R U . . .
H28B H 1.8497 0.7480 0.4189 0.049 Uiso 1 1 calc R U . . .
H28C H 1.8008 0.8518 0.4530 0.049 Uiso 1 1 calc R U . . .
C14" C 1.6058(10) 0.6310(13) 0.6164(5) 0.023(3) Uiso 0.5 1 d D . P A 2
H14C H 1.6143 0.7279 0.6155 0.027 Uiso 0.5 1 calc R U P A 2
C15" C 1.5246(11) 0.5620(13) 0.6131(6) 0.025(3) Uiso 0.5 1 d D . P A 2
H15C H 1.4618 0.6037 0.6091 0.030 Uiso 0.5 1 calc R U P A 2
C16" C 1.5371(11) 0.4301(12) 0.6187(6) 0.011(3) Uiso 0.5 1 d D . P A 2
H16C H 1.4871 0.3620 0.6203 0.014 Uiso 0.5 1 calc R U P A 2
C17" C 1.6458(13) 0.408(2) 0.6237(10) 0.048(7) Uiso 0.5 1 d D . P A 2
H17C H 1.6769 0.3207 0.6263 0.058 Uiso 0.5 1 calc R U P A 2
C18" C 1.6877(14) 0.516(2) 0.6252(10) 0.066(7) Uiso 0.5 1 d D . P A 2
H18C H 1.7568 0.5299 0.6276 0.079 Uiso 0.5 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C2 1.540(11) . ?
B1 C4 1.679(11) . ?
B1 Ni3 2.109(8) . ?
B1 Ru5 2.157(8) . ?
B1 H1 1.0981 . ?
C2 B6 1.590(11) . ?
C2 B7 1.671(11) . ?
C2 Ru5 2.116(7) . ?
C2 H2 0.9435 . ?
Ni3 B8 2.027(8) . ?
Ni3 C14 2.045(8) . ?
Ni3 B11 2.076(9) . ?
Ni3 C4 2.080(7) . ?
Ni3 C15 2.082(7) . ?
Ni3 C17 2.090(7) . ?
Ni3 C18 2.098(7) . ?
Ni3 C16 2.123(8) . ?
Ni3 B7 2.301(9) . ?
C4 B8 1.680(11) . ?
C4 B9 1.695(11) . ?
C4 Ru5 2.203(7) . ?
C4 H4A 0.9601 . ?
Ru5 B9 2.178(8) . ?
Ru5 C21 2.213(7) . ?
Ru5 C20 2.213(7) . ?
Ru5 B6 2.224(8) . ?
Ru5 C22 2.226(7) . ?
Ru5 C23 2.229(7) . ?
Ru5 C19 2.233(8) . ?
Ru5 B10 2.241(8) . ?
B6 B13 1.805(11) . ?
B6 B10 1.829(11) . ?
B6 B7 1.951(13) . ?
B6 H6 1.0304 . ?
B7 B11 1.851(12) . ?
B7 B13 1.850(12) . ?
B7 H7 1.0000 . ?
B8 B12 1.771(12) . ?
B8 B9 1.798(11) . ?
B8 B11 1.828(11) . ?
B8 H8 1.1224 . ?
B9 B10 1.753(11) . ?
B9 B12 1.822(12) . ?
B9 H9 1.0595 . ?
B10 B12 1.724(12) . ?
B10 B13 1.782(12) . ?
B10 H10 1.0442 . ?
B11 B13 1.734(12) . ?
B11 B12 1.759(12) . ?
B11 H11A 1.0799 . ?
B12 B13 1.746(11) . ?
B12 H12 1.0780 . ?
B13 H13 1.04(7) . ?
C14 C15 1.408(12) . ?
C14 C17 1.420(12) . ?
C14 H14B 1.0000 . ?
C15 C16 1.336(12) . ?
C15 H15B 1.0000 . ?
C16 C18 1.350(12) . ?
C16 H16B 1.0000 . ?
C17 C18 1.254(11) . ?
C17 H17B 1.0000 . ?
C18 H18B 1.0000 . ?
C19 C20 1.415(10) . ?
C19 C23 1.435(9) . ?
C19 C24 1.499(10) . ?
C20 C21 1.437(10) . ?
C20 C25 1.502(9) . ?
C21 C22 1.438(9) . ?
C21 C26 1.480(10) . ?
C22 C23 1.436(10) . ?
C22 C27 1.484(10) . ?
C23 C28 1.497(9) . ?
C24 H24D 0.9800 . ?
C24 H24E 0.9800 . ?
C24 H24F 0.9800 . ?
C25 H25D 0.9800 . ?
C25 H25E 0.9800 . ?
C25 H25F 0.9800 . ?
C26 H26D 0.9800 . ?
C26 H26E 0.9800 . ?
C26 H26F 0.9800 . ?
C27 H27D 0.9800 . ?
C27 H27E 0.9800 . ?
C27 H27F 0.9800 . ?
C28 H28D 0.9800 . ?
C28 H28E 0.9800 . ?
C28 H28F 0.9800 . ?
B1' C2' 1.562(17) . ?
B1' C4' 1.664(17) . ?
B1' Ni3' 2.047(11) . ?
B1' Ru5' 2.186(11) . ?
B1' H1' 1.1200 . ?
C2' B6' 1.521(13) . ?
C2' B7' 1.705(12) . ?
C2' Ru5' 2.174(10) . ?
C2' H2' 0.9601 . ?
C4' B8' 1.657(13) . ?
C4' B9' 1.786(15) . ?
C4' Ni3' 2.175(11) . ?
C4' Ru5' 2.188(10) . ?
C4' H4' 1.1200 . ?
B1" C4" 1.58(3) . ?
B1" C2" 1.62(3) . ?
B1" Ni3' 2.07(2) . ?
B1" Ru5' 2.12(2) . ?
B1" H1" 1.1200 . ?
C2" B7' 1.68(2) . ?
C2" B6' 1.88(2) . ?
C2" Ru5' 2.097(19) . ?
C2" Ni3' 2.23(2) . ?
C2" H2" 0.9600 . ?
C4" B9' 1.35(2) . ?
C4" B8' 1.81(2) . ?
C4" Ru5' 2.17(2) . ?
C4" H4" 1.1200 . ?
B10' B13' 1.706(12) . ?
B10' B6' 1.723(10) . ?
B10' B12' 1.775(12) . ?
B10' B9' 1.842(12) . ?
B10' Ru5' 2.238(8) . ?
B10' H10' 1.0800 . ?
Ni3' C15" 2.015(16) . ?
Ni3' C17' 2.054(16) . ?
Ni3' B11' 2.062(9) . ?
Ni3' C16" 2.066(16) . ?
Ni3' C18' 2.099(16) . ?
Ni3' B8' 2.115(8) . ?
Ni3' C14" 2.128(15) . ?
Ni3' C14' 2.146(16) . ?
Ni3' C16' 2.16(3) . ?
Ru5' B9' 2.199(9) . ?
Ru5' C21' 2.201(7) . ?
Ru5' B6' 2.204(8) . ?
Ru5' C20' 2.210(7) . ?
Ru5' C22' 2.217(7) . ?
Ru5' C23' 2.227(7) . ?
B6' B13' 1.796(11) . ?
B6' B7' 1.877(12) . ?
B6' H6' 1.1711 . ?
B7' B13' 1.808(12) . ?
B7' B11' 1.844(12) . ?
B7' H7' 0.9776 . ?
B8' B12' 1.802(12) . ?
B8' B11' 1.824(11) . ?
B8' B9' 1.849(13) . ?
B8' H8' 1.0523 . ?
B9' B12' 1.799(12) . ?
B9' H9' 0.9601 . ?
B11' B13' 1.754(12) . ?
B11' B12' 1.762(12) . ?
B11' H11' 1.0797 . ?
B12' B13' 1.745(11) . ?
B12' H12' 1.0800 . ?
B13' H13' 0.9662 . ?
C14' C15' 1.342(18) . ?
C14' C18' 1.666(19) . ?
C14' H14A 1.0000 . ?
C15' C16' 1.292(18) . ?
C15' H15A 1.0000 . ?
C16' C17' 1.605(19) . ?
C16' H16A 1.0000 . ?
C17' C18' 1.309(17) . ?
C17' H17A 1.0000 . ?
C18' H18A 1.0000 . ?
C19' C23' 1.414(9) . ?
C19' C20' 1.418(10) . ?
C19' C24' 1.503(10) . ?
C20' C21' 1.419(10) . ?
C20' C25' 1.491(9) . ?
C21' C22' 1.422(10) . ?
C21' C26' 1.514(10) . ?
C22' C23' 1.426(10) . ?
C22' C27' 1.514(10) . ?
C23' C28' 1.497(9) . ?
C24' H24A 0.9800 . ?
C24' H24B 0.9800 . ?
C24' H24C 0.9800 . ?
C25' H25A 0.9800 . ?
C25' H25B 0.9800 . ?
C25' H25C 0.9800 . ?
C26' H26A 0.9800 . ?
C26' H26B 0.9800 . ?
C26' H26C 0.9800 . ?
C27' H27A 0.9800 . ?
C27' H27B 0.9800 . ?
C27' H27C 0.9800 . ?
C28' H28A 0.9800 . ?
C28' H28B 0.9800 . ?
C28' H28C 0.9800 . ?
C14" C15" 1.362(17) . ?
C14" C18" 1.68(2) . ?
C14" H14C 1.0000 . ?
C15" C16" 1.372(15) . ?
C15" H15C 1.0000 . ?
C16" C17" 1.576(19) . ?
C16" H16C 1.0000 . ?
C17" C18" 1.26(2) . ?
C17" H17C 1.0000 . ?
C18" H18C 1.0000 . ?

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 B1 C4 117.2(7) . . ?
C2 B1 Ni3 107.9(5) . . ?
C4 B1 Ni3 65.4(4) . . ?
C2 B1 Ru5 67.4(4) . . ?
C4 B1 Ru5 68.8(4) . . ?
Ni3 B1 Ru5 124.1(4) . . ?
C2 B1 H1 122.4 . . ?
C4 B1 H1 119.0 . . ?
Ni3 B1 H1 105.8 . . ?
Ru5 B1 H1 123.9 . . ?
B1 C2 B6 127.7(6) . . ?
B1 C2 B7 93.0(6) . . ?
B6 C2 B7 73.4(5) . . ?
B1 C2 Ru5 70.3(4) . . ?
B6 C2 Ru5 72.2(4) . . ?
B7 C2 Ru5 117.2(5) . . ?
B1 C2 H2 115.5 . . ?
B6 C2 H2 115.2 . . ?
B7 C2 H2 119.0 . . ?
Ru5 C2 H2 122.8 . . ?
B8 Ni3 C14 135.0(3) . . ?
B8 Ni3 B11 52.9(3) . . ?
C14 Ni3 B11 98.6(3) . . ?
B8 Ni3 C4 48.3(3) . . ?
C14 Ni3 C4 175.5(3) . . ?
B11 Ni3 C4 86.0(3) . . ?
B8 Ni3 C15 103.3(3) . . ?
C14 Ni3 C15 39.9(4) . . ?
B11 Ni3 C15 97.3(3) . . ?
C4 Ni3 C15 139.7(3) . . ?
B8 Ni3 C17 166.5(3) . . ?
C14 Ni3 C17 40.1(3) . . ?
B11 Ni3 C17 133.4(3) . . ?
C4 Ni3 C17 135.8(3) . . ?
C15 Ni3 C17 65.6(3) . . ?
B8 Ni3 C18 134.3(3) . . ?
C14 Ni3 C18 62.9(3) . . ?
B11 Ni3 C18 159.7(3) . . ?
C4 Ni3 C18 112.7(3) . . ?
C15 Ni3 C18 63.4(3) . . ?
C17 Ni3 C18 34.9(3) . . ?
B8 Ni3 B1 91.0(3) . . ?
C14 Ni3 B1 131.4(3) . . ?
B11 Ni3 B1 99.7(3) . . ?
C4 Ni3 B1 47.3(3) . . ?
C15 Ni3 B1 162.3(3) . . ?
C17 Ni3 B1 98.7(3) . . ?
C18 Ni3 B1 99.1(3) . . ?
B8 Ni3 C16 105.1(4) . . ?
C14 Ni3 C16 63.0(4) . . ?
B11 Ni3 C16 128.6(4) . . ?
C4 Ni3 C16 114.0(3) . . ?
C15 Ni3 C16 37.0(3) . . ?
C17 Ni3 C16 61.4(4) . . ?
C18 Ni3 C16 37.3(3) . . ?
B1 Ni3 C16 129.2(4) . . ?
B8 Ni3 B7 88.4(3) . . ?
C14 Ni3 B7 97.1(4) . . ?
B11 Ni3 B7 49.7(3) . . ?
C4 Ni3 B7 85.9(3) . . ?
C15 Ni3 B7 126.2(3) . . ?
C17 Ni3 B7 104.3(3) . . ?
C18 Ni3 B7 135.9(3) . . ?
B1 Ni3 B7 63.7(3) . . ?
C16 Ni3 B7 160.1(3) . . ?
B8 C4 B1 122.9(6) . . ?
B8 C4 B9 64.4(5) . . ?
B1 C4 B9 124.2(6) . . ?
B8 C4 Ni3 64.2(4) . . ?
B1 C4 Ni3 67.3(4) . . ?
B9 C4 Ni3 121.2(5) . . ?
B8 C4 Ru5 121.5(5) . . ?
B1 C4 Ru5 65.9(4) . . ?
B9 C4 Ru5 66.5(4) . . ?
Ni3 C4 Ru5 123.2(3) . . ?
B8 C4 H4A 130.0 . . ?
B1 C4 H4A 95.8 . . ?
B9 C4 H4A 120.9 . . ?
Ni3 C4 H4A 113.3 . . ?
Ru5 C4 H4A 101.7 . . ?
C2 Ru5 B1 42.2(3) . . ?
C2 Ru5 B9 102.7(3) . . ?
B1 Ru5 B9 86.9(3) . . ?
C2 Ru5 C4 79.0(3) . . ?
B1 Ru5 C4 45.3(3) . . ?
B9 Ru5 C4 45.5(3) . . ?
C2 Ru5 C21 118.6(3) . . ?
B1 Ru5 C21 148.7(3) . . ?
B9 Ru5 C21 124.3(3) . . ?
C4 Ru5 C21 162.4(3) . . ?
C2 Ru5 C20 96.9(3) . . ?
B1 Ru5 C20 111.8(3) . . ?
B9 Ru5 C20 159.6(3) . . ?
C4 Ru5 C20 146.7(3) . . ?
C21 Ru5 C20 37.9(3) . . ?
C2 Ru5 B6 42.9(3) . . ?
B1 Ru5 B6 79.8(3) . . ?
B9 Ru5 B6 87.6(3) . . ?
C4 Ru5 B6 95.9(3) . . ?
C21 Ru5 B6 98.0(3) . . ?
C20 Ru5 B6 103.3(3) . . ?
C2 Ru5 C22 156.4(3) . . ?
B1 Ru5 C22 153.9(3) . . ?
B9 Ru5 C22 96.8(3) . . ?
C4 Ru5 C22 124.6(2) . . ?
C21 Ru5 C22 37.8(3) . . ?
C20 Ru5 C22 62.9(3) . . ?
B6 Ru5 C22 126.1(3) . . ?
C2 Ru5 C23 145.2(3) . . ?
B1 Ru5 C23 116.3(3) . . ?
B9 Ru5 C23 102.4(3) . . ?
C4 Ru5 C23 102.5(3) . . ?
C21 Ru5 C23 63.1(3) . . ?
C20 Ru5 C23 62.7(3) . . ?
B6 Ru5 C23 161.1(3) . . ?
C22 Ru5 C23 37.6(3) . . ?
C2 Ru5 C19 109.3(2) . . ?
B1 Ru5 C19 97.1(3) . . ?
B9 Ru5 C19 136.2(3) . . ?
C4 Ru5 C19 112.8(3) . . ?
C21 Ru5 C19 62.8(3) . . ?
C20 Ru5 C19 37.1(3) . . ?
B6 Ru5 C19 136.1(3) . . ?
C22 Ru5 C19 62.6(3) . . ?
C23 Ru5 C19 37.5(2) . . ?
C2 Ru5 B10 84.4(3) . . ?
B1 Ru5 B10 101.5(3) . . ?
B9 Ru5 B10 46.7(3) . . ?
C4 Ru5 B10 81.5(3) . . ?
C21 Ru5 B10 99.8(3) . . ?
C20 Ru5 B10 131.3(3) . . ?
B6 Ru5 B10 48.3(3) . . ?
C22 Ru5 B10 99.7(3) . . ?
C23 Ru5 B10 130.4(3) . . ?
C19 Ru5 B10 161.4(3) . . ?
C2 B6 B13 110.8(6) . . ?
C2 B6 B10 117.7(6) . . ?
B13 B6 B10 58.7(4) . . ?
C2 B6 B7 55.2(5) . . ?
B13 B6 B7 58.9(4) . . ?
B10 B6 B7 101.6(5) . . ?
C2 B6 Ru5 64.9(4) . . ?
B13 B6 Ru5 112.9(4) . . ?
B10 B6 Ru5 66.3(4) . . ?
B7 B6 Ru5 101.7(4) . . ?
C2 B6 H6 103.7 . . ?
B13 B6 H6 116.1 . . ?
B10 B6 H6 137.5 . . ?
B7 B6 H6 110.0 . . ?
Ru5 B6 H6 130.2 . . ?
C2 B7 B11 129.4(6) . . ?
C2 B7 B13 105.1(6) . . ?
B11 B7 B13 55.9(5) . . ?
C2 B7 B6 51.4(4) . . ?
B11 B7 B6 105.1(5) . . ?
B13 B7 B6 56.6(4) . . ?
C2 B7 Ni3 95.4(5) . . ?
B11 B7 Ni3 58.8(4) . . ?
B13 B7 Ni3 109.1(4) . . ?
B6 B7 Ni3 124.4(4) . . ?
C2 B7 H7 114.8 . . ?
B11 B7 H7 113.6 . . ?
B13 B7 H7 124.4 . . ?
B6 B7 H7 129.0 . . ?
Ni3 B7 H7 104.1 . . ?
C4 B8 B12 108.9(6) . . ?
C4 B8 B9 58.2(5) . . ?
B12 B8 B9 61.4(5) . . ?
C4 B8 B11 107.7(5) . . ?
B12 B8 B11 58.5(5) . . ?
B9 B8 B11 105.9(6) . . ?
C4 B8 Ni3 67.5(4) . . ?
B12 B8 Ni3 118.7(5) . . ?
B9 B8 Ni3 118.7(5) . . ?
B11 B8 Ni3 64.9(4) . . ?
C4 B8 H8 113.8 . . ?
B12 B8 H8 124.3 . . ?
B9 B8 H8 116.2 . . ?
B11 B8 H8 131.8 . . ?
Ni3 B8 H8 109.8 . . ?
C4 B9 B10 114.6(6) . . ?
C4 B9 B8 57.4(5) . . ?
B10 B9 B8 107.3(6) . . ?
C4 B9 B12 105.9(6) . . ?
B10 B9 B12 57.6(5) . . ?
B8 B9 B12 58.5(5) . . ?
C4 B9 Ru5 68.0(4) . . ?
B10 B9 Ru5 68.5(4) . . ?
B8 B9 Ru5 117.1(5) . . ?
B12 B9 Ru5 116.7(4) . . ?
C4 B9 H9 129.1 . . ?
B10 B9 H9 115.4 . . ?
B8 B9 H9 114.1 . . ?
B12 B9 H9 108.1 . . ?
Ru5 B9 H9 124.1 . . ?
B12 B10 B9 63.2(5) . . ?
B12 B10 B13 59.7(5) . . ?
B9 B10 B13 109.9(6) . . ?
B12 B10 B6 113.1(6) . . ?
B9 B10 B6 116.5(6) . . ?
B13 B10 B6 60.0(4) . . ?
B12 B10 Ru5 118.1(5) . . ?
B9 B10 Ru5 64.8(4) . . ?
B13 B10 Ru5 113.1(5) . . ?
B6 B10 Ru5 65.3(3) . . ?
B12 B10 H10 128.4 . . ?
B9 B10 H10 131.0 . . ?
B13 B10 H10 115.5 . . ?
B6 B10 H10 101.7 . . ?
Ru5 B10 H10 110.4 . . ?
B13 B11 B12 60.0(5) . . ?
B13 B11 B8 109.1(6) . . ?
B12 B11 B8 59.1(4) . . ?
B13 B11 B7 62.0(5) . . ?
B12 B11 B7 109.4(6) . . ?
B8 B11 B7 110.5(6) . . ?
B13 B11 Ni3 125.5(6) . . ?
B12 B11 Ni3 116.8(5) . . ?
B8 B11 Ni3 62.2(4) . . ?
B7 B11 Ni3 71.5(4) . . ?
B13 B11 H11A 115.8 . . ?
B12 B11 H11A 108.8 . . ?
B8 B11 H11A 115.2 . . ?
B7 B11 H11A 130.9 . . ?
Ni3 B11 H11A 115.6 . . ?
B10 B12 B13 61.8(4) . . ?
B10 B12 B11 108.7(6) . . ?
B13 B12 B11 59.3(5) . . ?
B10 B12 B8 109.9(6) . . ?
B13 B12 B8 111.2(6) . . ?
B11 B12 B8 62.4(5) . . ?
B10 B12 B9 59.2(4) . . ?
B13 B12 B9 108.4(5) . . ?
B11 B12 B9 107.8(6) . . ?
B8 B12 B9 60.0(5) . . ?
B10 B12 H12 121.6 . . ?
B13 B12 H12 125.4 . . ?
B11 B12 H12 123.8 . . ?
B8 B12 H12 115.7 . . ?
B9 B12 H12 118.2 . . ?
B11 B13 B12 60.7(4) . . ?
B11 B13 B10 107.3(6) . . ?
B12 B13 B10 58.5(4) . . ?
B11 B13 B6 117.1(6) . . ?
B12 B13 B6 113.3(5) . . ?
B10 B13 B6 61.3(5) . . ?
B11 B13 B7 62.1(5) . . ?
B12 B13 B7 110.1(5) . . ?
B10 B13 B7 107.6(6) . . ?
B6 B13 B7 64.5(5) . . ?
B11 B13 H13 111(4) . . ?
B12 B13 H13 118(4) . . ?
B10 B13 H13 130(4) . . ?
B6 B13 H13 122(4) . . ?
B7 B13 H13 118(4) . . ?
C15 C14 C17 106.1(8) . . ?
C15 C14 Ni3 71.5(4) . . ?
C17 C14 Ni3 71.6(4) . . ?
C15 C14 H14B 126.8 . . ?
C17 C14 H14B 126.8 . . ?
Ni3 C14 H14B 126.8 . . ?
C16 C15 C14 105.1(7) . . ?
C16 C15 Ni3 73.1(5) . . ?
C14 C15 Ni3 68.6(4) . . ?
C16 C15 H15B 127.3 . . ?
C14 C15 H15B 127.3 . . ?
Ni3 C15 H15B 127.3 . . ?
C15 C16 C18 109.7(8) . . ?
C15 C16 Ni3 69.8(5) . . ?
C18 C16 Ni3 70.4(5) . . ?
C15 C16 H16B 125.1 . . ?
C18 C16 H16B 125.1 . . ?
Ni3 C16 H16B 125.1 . . ?
C18 C17 C14 107.7(8) . . ?
C18 C17 Ni3 72.9(5) . . ?
C14 C17 Ni3 68.2(4) . . ?
C18 C17 H17B 126.2 . . ?
C14 C17 H17B 126.1 . . ?
Ni3 C17 H17B 126.2 . . ?
C17 C18 C16 111.3(8) . . ?
C17 C18 Ni3 72.2(5) . . ?
C16 C18 Ni3 72.3(5) . . ?
C17 C18 H18B 124.3 . . ?
C16 C18 H18B 124.3 . . ?
Ni3 C18 H18B 124.3 . . ?
C20 C19 C23 108.3(7) . . ?
C20 C19 C24 126.3(6) . . ?
C23 C19 C24 125.2(6) . . ?
C20 C19 Ru5 70.7(4) . . ?
C23 C19 Ru5 71.1(4) . . ?
C24 C19 Ru5 128.0(5) . . ?
C19 C20 C21 108.7(6) . . ?
C19 C20 C25 126.0(7) . . ?
C21 C20 C25 125.3(7) . . ?
C19 C20 Ru5 72.2(4) . . ?
C21 C20 Ru5 71.1(4) . . ?
C25 C20 Ru5 124.2(5) . . ?
C22 C21 C20 107.3(6) . . ?
C22 C21 C26 125.3(7) . . ?
C20 C21 C26 127.2(7) . . ?
C22 C21 Ru5 71.6(4) . . ?
C20 C21 Ru5 71.0(4) . . ?
C26 C21 Ru5 125.8(5) . . ?
C21 C22 C23 108.1(6) . . ?
C21 C22 C27 125.6(6) . . ?
C23 C22 C27 126.1(6) . . ?
C21 C22 Ru5 70.6(4) . . ?
C23 C22 Ru5 71.3(4) . . ?
C27 C22 Ru5 127.4(5) . . ?
C19 C23 C22 107.7(6) . . ?
C19 C23 C28 126.0(7) . . ?
C22 C23 C28 126.3(6) . . ?
C19 C23 Ru5 71.4(4) . . ?
C22 C23 Ru5 71.1(4) . . ?
C28 C23 Ru5 125.0(5) . . ?
C19 C24 H24D 109.5 . . ?
C19 C24 H24E 109.5 . . ?
H24D C24 H24E 109.5 . . ?
C19 C24 H24F 109.5 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?
C20 C25 H25D 109.5 . . ?
C20 C25 H25E 109.5 . . ?
H25D C25 H25E 109.5 . . ?
C20 C25 H25F 109.5 . . ?
H25D C25 H25F 109.5 . . ?
H25E C25 H25F 109.5 . . ?
C21 C26 H26D 109.5 . . ?
C21 C26 H26E 109.5 . . ?
H26D C26 H26E 109.5 . . ?
C21 C26 H26F 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
C22 C27 H27D 109.5 . . ?
C22 C27 H27E 109.5 . . ?
H27D C27 H27E 109.5 . . ?
C22 C27 H27F 109.5 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 109.5 . . ?
C23 C28 H28D 109.5 . . ?
C23 C28 H28E 109.5 . . ?
H28D C28 H28E 109.5 . . ?
C23 C28 H28F 109.5 . . ?
H28D C28 H28F 109.5 . . ?
H28E C28 H28F 109.5 . . ?
C2' B1' C4' 116.6(10) . . ?
C2' B1' Ni3' 101.5(8) . . ?
C4' B1' Ni3' 70.9(6) . . ?
C2' B1' Ru5' 68.6(6) . . ?
C4' B1' Ru5' 67.7(5) . . ?
Ni3' B1' Ru5' 125.3(6) . . ?
C2' B1' H1' 111.9 . . ?
C4' B1' H1' 130.9 . . ?
Ni3' B1' H1' 106.6 . . ?
Ru5' B1' H1' 127.4 . . ?
B6' C2' B1' 125.8(9) . . ?
B6' C2' B7' 70.9(6) . . ?
B1' C2' B7' 96.5(8) . . ?
B6' C2' Ru5' 70.7(5) . . ?
B1' C2' Ru5' 69.4(6) . . ?
B7' C2' Ru5' 116.7(6) . . ?
B6' C2' H2' 123.6 . . ?
B1' C2' H2' 110.0 . . ?
B7' C2' H2' 112.9 . . ?
Ru5' C2' H2' 130.1 . . ?
B8' C4' B1' 122.0(8) . . ?
B8' C4' B9' 64.8(6) . . ?
B1' C4' B9' 125.5(8) . . ?
B8' C4' Ni3' 65.4(5) . . ?
B1' C4' Ni3' 62.8(5) . . ?
B9' C4' Ni3' 120.3(6) . . ?
B8' C4' Ru5' 121.6(6) . . ?
B1' C4' Ru5' 67.6(5) . . ?
B9' C4' Ru5' 66.3(4) . . ?
Ni3' C4' Ru5' 119.0(5) . . ?
B8' C4' H4' 113.5 . . ?
B1' C4' H4' 111.6 . . ?
B9' C4' H4' 112.0 . . ?
Ni3' C4' H4' 116.5 . . ?
Ru5' C4' H4' 113.1 . . ?
C4" B1" C2" 118.1(17) . . ?
C4" B1" Ni3' 103.2(13) . . ?
C2" B1" Ni3' 73.2(11) . . ?
C4" B1" Ru5' 69.7(11) . . ?
C2" B1" Ru5' 66.5(10) . . ?
Ni3' B1" Ru5' 127.1(11) . . ?
C4" B1" H1" 110.4 . . ?
C2" B1" H1" 130.8 . . ?
Ni3' B1" H1" 104.2 . . ?
Ru5' B1" H1" 127.9 . . ?
B1" C2" B7' 123.3(15) . . ?
B1" C2" B6' 126.0(14) . . ?
B7' C2" B6' 63.3(8) . . ?
B1" C2" Ru5' 68.3(10) . . ?
B7' C2" Ru5' 122.3(11) . . ?
B6' C2" Ru5' 67.0(7) . . ?
B1" C2" Ni3' 62.8(10) . . ?
B7' C2" Ni3' 66.7(7) . . ?
B6' C2" Ni3' 120.1(10) . . ?
Ru5' C2" Ni3' 120.5(10) . . ?
B1" C2" H2" 121.2 . . ?
B7' C2" H2" 106.5 . . ?
B6' C2" H2" 102.0 . . ?
Ru5' C2" H2" 110.9 . . ?
Ni3' C2" H2" 122.4 . . ?
B9' C4" B1" 122.0(16) . . ?
B9' C4" B8' 69.8(10) . . ?
B1" C4" B8' 91.0(13) . . ?
B9' C4" Ru5' 73.3(9) . . ?
B1" C4" Ru5' 67.0(10) . . ?
B8' C4" Ru5' 115.4(10) . . ?
B9' C4" H4" 123.0 . . ?
B1" C4" H4" 114.7 . . ?
B8' C4" H4" 116.4 . . ?
Ru5' C4" H4" 128.1 . . ?
B13' B10' B6' 63.2(5) . . ?
B13' B10' B12' 60.1(5) . . ?
B6' B10' B12' 113.9(6) . . ?
B13' B10' B9' 109.8(6) . . ?
B6' B10' B9' 116.5(6) . . ?
B12' B10' B9' 59.6(5) . . ?
B13' B10' Ru5' 117.1(5) . . ?
B6' B10' Ru5' 66.1(4) . . ?
B12' B10' Ru5' 115.1(5) . . ?
B9' B10' Ru5' 64.4(4) . . ?
B13' B10' H10' 119.8 . . ?
B6' B10' H10' 120.0 . . ?
B12' B10' H10' 115.9 . . ?
B9' B10' H10' 116.4 . . ?
Ru5' B10' H10' 116.5 . . ?
B1' Ni3' C17' 154.8(6) . . ?
C15" Ni3' B11' 134.0(5) . . ?
B1' Ni3' B11' 103.4(4) . . ?
C17' Ni3' B11' 101.6(5) . . ?
C15" Ni3' C16" 39.3(5) . . ?
B11' Ni3' C16" 98.8(4) . . ?
C15" Ni3' B1" 117.1(8) . . ?
B11' Ni3' B1" 102.2(7) . . ?
C16" Ni3' B1" 156.3(7) . . ?
B1' Ni3' C18' 119.5(6) . . ?
C17' Ni3' C18' 36.7(5) . . ?
B11' Ni3' C18' 132.6(5) . . ?
C15" Ni3' B8' 162.6(5) . . ?
B1' Ni3' B8' 88.5(4) . . ?
C17' Ni3' B8' 105.5(5) . . ?
B11' Ni3' B8' 51.8(3) . . ?
C16" Ni3' B8' 132.2(4) . . ?
B1" Ni3' B8' 70.7(7) . . ?
C18' Ni3' B8' 107.4(5) . . ?
C15" Ni3' C14" 38.3(5) . . ?
B11' Ni3' C14" 160.4(5) . . ?
C16" Ni3' C14" 65.9(5) . . ?
B1" Ni3' C14" 95.6(7) . . ?
B8' Ni3' C14" 129.3(4) . . ?
B1' Ni3' C14' 89.8(5) . . ?
C17' Ni3' C14' 66.9(6) . . ?
B11' Ni3' C14' 159.1(5) . . ?
C18' Ni3' C14' 46.2(5) . . ?
B8' Ni3' C14' 146.3(5) . . ?
B1' Ni3' C4' 46.3(5) . . ?
C17' Ni3' C4' 135.3(5) . . ?
B11' Ni3' C4' 84.7(4) . . ?
C18' Ni3' C4' 110.1(5) . . ?
B8' Ni3' C4' 45.4(4) . . ?
C14' Ni3' C4' 115.9(5) . . ?
B1' Ni3' C16' 132.6(6) . . ?
C17' Ni3' C16' 44.7(6) . . ?
B11' Ni3' C16' 97.1(6) . . ?
C18' Ni3' C16' 68.9(7) . . ?
B8' Ni3' C16' 136.2(6) . . ?
C14' Ni3' C16' 62.2(7) . . ?
C4' Ni3' C16' 178.2(6) . . ?
C2" Ru5' B1" 45.2(8) . . ?
C2" Ru5' C4" 80.3(9) . . ?
B1" Ru5' C4" 43.3(8) . . ?
C2' Ru5' B1' 42.0(4) . . ?
C2' Ru5' C4' 78.0(4) . . ?
B1' Ru5' C4' 44.7(5) . . ?
C2" Ru5' B9' 91.5(6) . . ?
B1" Ru5' B9' 73.0(7) . . ?
C4" Ru5' B9' 36.1(6) . . ?
C2' Ru5' B9' 103.0(4) . . ?
B1' Ru5' B9' 88.8(4) . . ?
C4' Ru5' B9' 48.1(4) . . ?
C2" Ru5' C21' 132.9(6) . . ?
B1" Ru5' C21' 158.8(7) . . ?
C4" Ru5' C21' 146.8(6) . . ?
C2' Ru5' C21' 115.4(4) . . ?
B1' Ru5' C21' 145.1(4) . . ?
C4' Ru5' C21' 166.4(3) . . ?
B9' Ru5' C21' 125.9(3) . . ?
C2" Ru5' B6' 51.8(6) . . ?
B1" Ru5' B6' 92.4(6) . . ?
C4" Ru5' B6' 106.1(6) . . ?
C2' Ru5' B6' 40.6(3) . . ?
B1' Ru5' B6' 77.4(4) . . ?
C4' Ru5' B6' 93.9(4) . . ?
B9' Ru5' B6' 87.0(3) . . ?
C21' Ru5' B6' 98.0(3) . . ?
C2" Ru5' C20' 107.1(6) . . ?
B1" Ru5' C20' 122.0(7) . . ?
C4" Ru5' C20' 147.9(6) . . ?
C2' Ru5' C20' 94.5(3) . . ?
B1' Ru5' C20' 108.9(4) . . ?
C4' Ru5' C20' 144.9(4) . . ?
B9' Ru5' C20' 161.3(3) . . ?
C21' Ru5' C20' 37.5(3) . . ?
B6' Ru5' C20' 102.5(3) . . ?
C2" Ru5' C22' 169.5(6) . . ?
B1" Ru5' C22' 140.6(6) . . ?
C4" Ru5' C22' 109.3(6) . . ?
C2' Ru5' C22' 153.0(4) . . ?
B1' Ru5' C22' 155.4(4) . . ?
C4' Ru5' C22' 129.0(3) . . ?
B9' Ru5' C22' 98.7(3) . . ?
C21' Ru5' C22' 37.6(3) . . ?
B6' Ru5' C22' 126.1(3) . . ?
C20' Ru5' C22' 62.6(3) . . ?
C2" Ru5' C23' 141.4(6) . . ?
B1" Ru5' C23' 105.9(6) . . ?
C4" Ru5' C23' 91.7(6) . . ?
C2' Ru5' C23' 145.5(3) . . ?
B1' Ru5' C23' 118.0(4) . . ?
C4' Ru5' C23' 105.3(3) . . ?
B9' Ru5' C23' 104.0(3) . . ?
C21' Ru5' C23' 62.7(3) . . ?
B6' Ru5' C23' 160.7(3) . . ?
C20' Ru5' C23' 62.7(3) . . ?
C22' Ru5' C23' 37.4(3) . . ?
C2' B6' B10' 124.3(7) . . ?
C2' B6' B13' 114.8(7) . . ?
B10' B6' B13' 58.0(4) . . ?
C2' B6' B7' 59.2(5) . . ?
B10' B6' B7' 104.7(6) . . ?
B13' B6' B7' 58.9(4) . . ?
B10' B6' C2" 106.1(8) . . ?
B13' B6' C2" 100.6(8) . . ?
B7' B6' C2" 53.0(7) . . ?
C2' B6' Ru5' 68.6(5) . . ?
B10' B6' Ru5' 68.2(4) . . ?
B13' B6' Ru5' 114.8(4) . . ?
B7' B6' Ru5' 108.2(5) . . ?
C2" B6' Ru5' 61.2(6) . . ?
C2' B6' H6' 125.7 . . ?
B10' B6' H6' 107.6 . . ?
B13' B6' H6' 104.8 . . ?
B7' B6' H6' 124.5 . . ?
C2" B6' H6' 145.1 . . ?
Ru5' B6' H6' 125.2 . . ?
C2" B7' B13' 108.6(8) . . ?
C2' B7' B13' 105.6(6) . . ?
C2" B7' B11' 108.8(9) . . ?
C2' B7' B11' 127.3(6) . . ?
B13' B7' B11' 57.4(5) . . ?
C2" B7' B6' 63.7(8) . . ?
C2' B7' B6' 50.0(5) . . ?
B13' B7' B6' 58.3(4) . . ?
B11' B7' B6' 106.2(5) . . ?
C2" B7' Ni3' 68.9(8) . . ?
C2' B7' Ni3' 91.2(5) . . ?
B13' B7' Ni3' 112.4(5) . . ?
B11' B7' Ni3' 60.6(4) . . ?
B6' B7' Ni3' 122.1(5) . . ?
C2" B7' H7' 124.4 . . ?
C2' B7' H7' 112.6 . . ?
B13' B7' H7' 120.2 . . ?
B11' B7' H7' 118.7 . . ?
B6' B7' H7' 122.4 . . ?
Ni3' B7' H7' 110.9 . . ?
C4' B8' B12' 109.1(6) . . ?
B12' B8' C4" 101.0(8) . . ?
C4' B8' B11' 110.1(6) . . ?
B12' B8' B11' 58.1(5) . . ?
C4" B8' B11' 127.1(8) . . ?
C4' B8' B9' 61.0(6) . . ?
B12' B8' B9' 59.0(5) . . ?
C4" B8' B9' 43.4(7) . . ?
B11' B8' B9' 105.9(6) . . ?
C4' B8' Ni3' 69.2(5) . . ?
B12' B8' Ni3' 115.2(5) . . ?
C4" B8' Ni3' 94.3(8) . . ?
B11' B8' Ni3' 62.6(4) . . ?
B9' B8' Ni3' 120.4(5) . . ?
C4' B8' H8' 126.3 . . ?
B12' B8' H8' 105.1 . . ?
C4" B8' H8' 108.9 . . ?
B11' B8' H8' 123.0 . . ?
B9' B8' H8' 107.5 . . ?
Ni3' B8' H8' 128.2 . . ?
C4" B9' B12' 123.6(12) . . ?
C4' B9' B12' 103.7(7) . . ?
C4" B9' B10' 128.7(11) . . ?
C4' B9' B10' 109.2(6) . . ?
B12' B9' B10' 58.4(5) . . ?
C4" B9' B8' 66.7(10) . . ?
C4' B9' B8' 54.2(5) . . ?
B12' B9' B8' 59.2(5) . . ?
B10' B9' B8' 105.2(6) . . ?
C4" B9' Ru5' 70.6(9) . . ?
C4' B9' Ru5' 65.7(4) . . ?
B12' B9' Ru5' 115.9(5) . . ?
B10' B9' Ru5' 66.6(4) . . ?
B8' B9' Ru5' 112.2(5) . . ?
C4" B9' H9' 104.2 . . ?
C4' B9' H9' 127.3 . . ?
B12' B9' H9' 115.2 . . ?
B10' B9' H9' 120.9 . . ?
B8' B9' H9' 120.0 . . ?
Ru5' B9' H9' 119.8 . . ?
B13' B11' B12' 59.5(5) . . ?
B13' B11' B8' 109.0(6) . . ?
B12' B11' B8' 60.3(5) . . ?
B13' B11' B7' 60.3(5) . . ?
B12' B11' B7' 108.5(6) . . ?
B8' B11' B7' 110.9(6) . . ?
B13' B11' Ni3' 121.7(5) . . ?
B12' B11' Ni3' 119.8(5) . . ?
B8' B11' Ni3' 65.6(4) . . ?
B7' B11' Ni3' 68.3(4) . . ?
B13' B11' H11' 114.7 . . ?
B12' B11' H11' 114.8 . . ?
B8' B11' H11' 122.3 . . ?
B7' B11' H11' 122.7 . . ?
Ni3' B11' H11' 115.1 . . ?
B13' B12' B11' 60.0(5) . . ?
B13' B12' B10' 58.0(4) . . ?
B11' B12' B10' 106.4(6) . . ?
B13' B12' B9' 110.1(5) . . ?
B11' B12' B9' 110.9(6) . . ?
B10' B12' B9' 62.0(5) . . ?
B13' B12' B8' 110.4(6) . . ?
B11' B12' B8' 61.6(5) . . ?
B10' B12' B8' 110.1(6) . . ?
B9' B12' B8' 61.8(5) . . ?
B13' B12' H12' 120.2 . . ?
B11' B12' H12' 121.0 . . ?
B10' B12' H12' 122.0 . . ?
B9' B12' H12' 120.1 . . ?
B8' B12' H12' 120.5 . . ?
B10' B13' B12' 61.9(5) . . ?
B10' B13' B11' 109.9(6) . . ?
B12' B13' B11' 60.5(5) . . ?
B10' B13' B6' 58.9(4) . . ?
B12' B13' B6' 111.8(5) . . ?
B11' B13' B6' 113.9(6) . . ?
B10' B13' B7' 108.5(6) . . ?
B12' B13' B7' 111.0(5) . . ?
B11' B13' B7' 62.3(5) . . ?
B6' B13' B7' 62.8(5) . . ?
B10' B13' H13' 117.6 . . ?
B12' B13' H13' 123.9 . . ?
B11' B13' H13' 126.2 . . ?
B6' B13' H13' 111.5 . . ?
B7' B13' H13' 119.7 . . ?
C15' C14' C18' 106.7(12) . . ?
C15' C14' Ni3' 75.2(10) . . ?
C18' C14' Ni3' 65.4(8) . . ?
C15' C14' H14A 126.6 . . ?
C18' C14' H14A 126.6 . . ?
Ni3' C14' H14A 126.6 . . ?
C16' C15' C14' 115.1(16) . . ?
C16' C15' Ni3' 70.1(14) . . ?
C14' C15' Ni3' 69.0(10) . . ?
C16' C15' H15A 122.0 . . ?
C14' C15' H15A 122.0 . . ?
Ni3' C15' H15A 122.0 . . ?
C15' C16' C17' 105.5(15) . . ?
C15' C16' Ni3' 75.7(14) . . ?
C17' C16' Ni3' 64.3(10) . . ?
C15' C16' H16A 127.2 . . ?
C17' C16' H16A 127.2 . . ?
Ni3' C16' H16A 127.2 . . ?
C18' C17' C16' 111.1(14) . . ?
C18' C17' Ni3' 73.5(10) . . ?
C16' C17' Ni3' 71.0(11) . . ?
C18' C17' H17A 124.4 . . ?
C16' C17' H17A 124.5 . . ?
Ni3' C17' H17A 124.5 . . ?
C17' C18' C14' 101.5(12) . . ?
C17' C18' Ni3' 69.7(9) . . ?
C14' C18' Ni3' 68.4(8) . . ?
C17' C18' H18A 129.1 . . ?
C14' C18' H18A 129.0 . . ?
Ni3' C18' H18A 129.1 . . ?
C23' C19' C20' 109.0(7) . . ?
C23' C19' C24' 126.1(7) . . ?
C20' C19' C24' 124.8(6) . . ?
C23' C19' Ru5' 71.2(4) . . ?
C20' C19' Ru5' 70.4(4) . . ?
C24' C19' Ru5' 127.0(5) . . ?
C19' C20' C21' 107.4(6) . . ?
C19' C20' C25' 127.3(7) . . ?
C21' C20' C25' 125.2(7) . . ?
C19' C20' Ru5' 72.4(4) . . ?
C21' C20' Ru5' 70.9(4) . . ?
C25' C20' Ru5' 125.0(5) . . ?
C20' C21' C22' 108.2(6) . . ?
C20' C21' C26' 126.7(6) . . ?
C22' C21' C26' 125.0(6) . . ?
C20' C21' Ru5' 71.6(4) . . ?
C22' C21' Ru5' 71.8(4) . . ?
C26' C21' Ru5' 126.2(5) . . ?
C23' C22' C21' 108.1(6) . . ?
C23' C22' C27' 126.3(6) . . ?
C21' C22' C27' 125.5(7) . . ?
C23' C22' Ru5' 71.7(4) . . ?
C21' C22' Ru5' 70.6(4) . . ?
C27' C22' Ru5' 127.5(5) . . ?
C19' C23' C22' 107.3(6) . . ?
C19' C23' C28' 125.8(7) . . ?
C22' C23' C28' 126.7(6) . . ?
C19' C23' Ru5' 71.9(4) . . ?
C22' C23' Ru5' 70.9(4) . . ?
C28' C23' Ru5' 126.2(5) . . ?
C19' C24' H24A 109.5 . . ?
C19' C24' H24B 109.5 . . ?
H24A C24' H24B 109.5 . . ?
C19' C24' H24C 109.5 . . ?
H24A C24' H24C 109.5 . . ?
H24B C24' H24C 109.5 . . ?
C20' C25' H25A 109.5 . . ?
C20' C25' H25B 109.5 . . ?
H25A C25' H25B 109.5 . . ?
C20' C25' H25C 109.5 . . ?
H25A C25' H25C 109.5 . . ?
H25B C25' H25C 109.5 . . ?
C21' C26' H26A 109.5 . . ?
C21' C26' H26B 109.5 . . ?
H26A C26' H26B 109.5 . . ?
C21' C26' H26C 109.5 . . ?
H26A C26' H26C 109.5 . . ?
H26B C26' H26C 109.5 . . ?
C22' C27' H27A 109.5 . . ?
C22' C27' H27B 109.5 . . ?
H27A C27' H27B 109.5 . . ?
C22' C27' H27C 109.5 . . ?
H27A C27' H27C 109.5 . . ?
H27B C27' H27C 109.5 . . ?
C23' C28' H28A 109.5 . . ?
C23' C28' H28B 109.5 . . ?
H28A C28' H28B 109.5 . . ?
C23' C28' H28C 109.5 . . ?
H28A C28' H28C 109.5 . . ?
H28B C28' H28C 109.5 . . ?
C15" C14" C18" 103.9(12) . . ?
C15" C14" Ni3' 66.4(9) . . ?
C18" C14" Ni3' 71.2(10) . . ?
C15" C14" H14C 128.0 . . ?
C18" C14" H14C 128.1 . . ?
Ni3' C14" H14C 128.0 . . ?
C14" C15" C16" 113.0(14) . . ?
C14" C15" Ni3' 75.4(9) . . ?
C16" C15" Ni3' 72.4(10) . . ?
C14" C15" H15C 123.4 . . ?
C16" C15" H15C 123.4 . . ?
Ni3' C15" H15C 123.4 . . ?
C15" C16" C17" 106.3(13) . . ?
C15" C16" Ni3' 68.4(9) . . ?
C17" C16" Ni3' 70.9(11) . . ?
C15" C16" H16C 126.9 . . ?
C17" C16" H16C 126.8 . . ?
Ni3' C16" H16C 126.8 . . ?
C18" C17" C16" 110.1(17) . . ?
C18" C17" Ni3' 77.6(17) . . ?
C16" C17" Ni3' 65.2(10) . . ?
C18" C17" H17C 124.8 . . ?
C16" C17" H17C 125.0 . . ?
Ni3' C17" H17C 125.0 . . ?
C17" C18" C14" 106.4(16) . . ?
C17" C18" Ni3' 69.2(16) . . ?
C14" C18" Ni3' 63.7(9) . . ?
C17" C18" H18C 126.7 . . ?
C14" C18" H18C 126.6 . . ?
Ni3' C18" H18C 126.6 . . ?

# start Validation Reply Form
_vrf_PLAT220_run                 
;
PROBLEM: Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range        8.3 Ratio 
RESPONSE: In the crystal  one of the independent molecules is 
disordered. 
;
_vrf_PLAT411_run                 
;
PROBLEM: Short Inter H...H Contact   H11A   ..  H16A    .       1.93 Ang.  
RESPONSE: This contact is due to disorder of Cp ring
;
_vrf_PLAT971_run                 
;
PROBLEM: Check Calcd Residual Density  0.83A From    B10'       2.68 eA-3  
RESPONSE: This residual density is probably the consequence of disorder 
as well as due to absorption correction problems
;
# end Validation Reply Form


_refine_diff_density_max         2.760
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.122


_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_rucom
_database_code_depnum_ccdc_archive 'CCDC 1570484'
_audit_update_record             
;
2017-08-23 deposited with the CCDC.
2017-10-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H38 B9 Co Ru'
_chemical_formula_sum            'C20 H38 B9 Co Ru'
_chemical_formula_weight         535.79

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.2693(9)
_cell_length_b                   14.9393(16)
_cell_length_c                   20.259(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.603(2)
_cell_angle_gamma                90
_cell_volume                     2460.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    980
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_F_000             1096
_exptl_transmission_factor_min   0.697
_exptl_transmission_factor_max   0.800
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.295
_shelx_estimated_absorpt_T_min   0.697
_shelx_estimated_absorpt_T_max   0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  "Bruker APEX II CCD area detector'"
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20373
_diffrn_reflns_av_unetI/netI     0.1578
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.704
_diffrn_reflns_theta_max         30.031
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             7146
_reflns_number_gt                3194
_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 APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²] 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         7146
_refine_ls_number_parameters     293
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1365
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1284
_refine_ls_wR_factor_gt          0.1115
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_restrained_S_all      0.952
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.6248(7) 0.6264(4) 0.8726(3) 0.0319(14) Uani 1 1 d . . . . .
H1 H 0.5149 0.6037 0.8898 0.038 Uiso 1 1 d R U . . .
C2 C 0.6127(6) 0.7210(3) 0.8263(2) 0.0273(11) Uani 1 1 d . . . . .
H2 H 0.5073 0.7398 0.8160 0.033 Uiso 1 1 d R U . . .
Ru3 Ru 0.75634(5) 0.72523(3) 0.92865(2) 0.03149(14) Uani 1 1 d . . . . .
C4 C 0.8248(6) 0.5988(3) 0.8859(3) 0.0323(12) Uani 1 1 d . . . . .
H4 H 0.8406 0.5477 0.9079 0.039 Uiso 1 1 d R U . . .
Co5 Co 0.69135(7) 0.60168(4) 0.78505(3) 0.02090(16) Uani 1 1 d . . . . .
B6 B 0.7082(8) 0.7385(4) 0.7611(4) 0.0384(16) Uani 1 1 d . . . . .
H6 H 0.625(6) 0.770(3) 0.718(2) 0.042(15) Uiso 1 1 d . . . . .
B7 B 0.7423(8) 0.8077(4) 0.8381(3) 0.0360(15) Uani 1 1 d . . . . .
H7 H 0.7920 0.8963 0.8551 0.043 Uiso 1 1 d R U . . .
B8 B 0.9828(7) 0.6681(4) 0.9068(3) 0.0326(14) Uani 1 1 d . . . . .
H8 H 1.0942 0.6511 0.9492 0.039 Uiso 1 1 d R U . . .
B9 B 0.9452(7) 0.6010(4) 0.8285(3) 0.0332(14) Uani 1 1 d . . . . .
H9 H 1.0089 0.5406 0.8211 0.040 Uiso 1 1 d R U . . .
B10 B 0.8945(7) 0.6781(4) 0.7602(3) 0.0371(15) Uani 1 1 d . . . . .
H10 H 0.9435 0.6530 0.7155 0.045 Uiso 1 1 d R U . . .
B11 B 0.9514(7) 0.7827(4) 0.8810(3) 0.0350(15) Uani 1 1 d . . . . .
H11 H 1.0269 0.8466 0.9046 0.042 Uiso 1 1 d R U . . .
B12 B 1.0456(8) 0.7077(4) 0.8317(3) 0.0395(16) Uani 1 1 d . . . . .
H12 H 1.1719 0.7114 0.8243 0.047 Uiso 1 1 d R U . . .
B13 B 0.9053(8) 0.7897(4) 0.7923(3) 0.0386(16) Uani 1 1 d . . . . .
H13 H 0.9527 0.8618 0.7687 0.046 Uiso 1 1 d R U . . .
C14 C 0.6063(7) 0.7135(4) 1.0084(3) 0.0443(15) Uani 1 1 d . . . . .
C15 C 0.5897(7) 0.7979(4) 0.9823(3) 0.0468(16) Uani 1 1 d . . . . .
C16 C 0.7412(8) 0.8398(4) 0.9953(3) 0.0435(15) Uani 1 1 d . . . . .
C17 C 0.8598(6) 0.7767(4) 1.0287(2) 0.0323(12) Uani 1 1 d . . . . .
C18 C 0.7705(7) 0.6965(4) 1.0371(3) 0.0376(14) Uani 1 1 d . . . . .
C19 C 0.4643(8) 0.6492(5) 1.0121(3) 0.071(2) Uani 1 1 d . . . . .
H19A H 0.3874 0.6493 0.9691 0.106 Uiso 1 1 calc R U . . .
H19B H 0.4067 0.6684 1.0478 0.106 Uiso 1 1 calc R U . . .
H19C H 0.5077 0.5886 1.0218 0.106 Uiso 1 1 calc R U . . .
C20 C 0.4333(8) 0.8422(5) 0.9486(3) 0.068(2) Uani 1 1 d . . . . .
H20A H 0.3508 0.7964 0.9323 0.101 Uiso 1 1 calc R U . . .
H20B H 0.4548 0.8780 0.9106 0.101 Uiso 1 1 calc R U . . .
H20C H 0.3922 0.8811 0.9808 0.101 Uiso 1 1 calc R U . . .
C21 C 0.7825(10) 0.9352(4) 0.9809(3) 0.073(2) Uani 1 1 d . . . . .
H21A H 0.6888 0.9626 0.9511 0.109 Uiso 1 1 calc R U . . .
H21B H 0.8790 0.9361 0.9591 0.109 Uiso 1 1 calc R U . . .
H21C H 0.8067 0.9688 1.0231 0.109 Uiso 1 1 calc R U . . .
C22 C 1.0375(7) 0.7958(5) 1.0587(3) 0.0555(18) Uani 1 1 d . . . . .
H22A H 1.1051 0.7436 1.0526 0.083 Uiso 1 1 calc R U . . .
H22B H 1.0474 0.8085 1.1067 0.083 Uiso 1 1 calc R U . . .
H22C H 1.0754 0.8478 1.0362 0.083 Uiso 1 1 calc R U . . .
C23 C 0.8392(8) 0.6111(4) 1.0725(3) 0.0474(16) Uani 1 1 d . . . . .
H23A H 0.7715 0.5601 1.0538 0.071 Uiso 1 1 calc R U . . .
H23B H 0.8379 0.6161 1.1206 0.071 Uiso 1 1 calc R U . . .
H23C H 0.9525 0.6021 1.0658 0.071 Uiso 1 1 calc R U . . .
C24 C 0.6477(6) 0.4659(4) 0.7626(3) 0.0332(13) Uani 1 1 d . . . . .
C25 C 0.4953(7) 0.5186(5) 0.7536(4) 0.064(2) Uani 1 1 d . . . . .
C26 C 0.5501(7) 0.5678(4) 0.6944(3) 0.0414(14) Uani 1 1 d . . . . .
C27 C 0.6982(6) 0.5139(3) 0.7065(2) 0.0326(12) Uani 1 1 d . . . . .
C28 C 0.7199(7) 0.3902(4) 0.8040(3) 0.0460(15) Uani 1 1 d . . . . .
H28A H 0.8400 0.3922 0.8090 0.069 Uiso 1 1 calc R U . . .
H28B H 0.6788 0.3339 0.7822 0.069 Uiso 1 1 calc R U . . .
H28C H 0.6890 0.3938 0.8483 0.069 Uiso 1 1 calc R U . . .
C29 C 0.3426(8) 0.5097(6) 0.7808(5) 0.109(4) Uani 1 1 d . . . . .
H29A H 0.3631 0.4719 0.8210 0.164 Uiso 1 1 calc R U . . .
H29B H 0.2572 0.4822 0.7469 0.164 Uiso 1 1 calc R U . . .
H29C H 0.3059 0.5690 0.7925 0.164 Uiso 1 1 calc R U . . .
C30 C 0.4679(11) 0.6276(5) 0.6408(4) 0.097(3) Uani 1 1 d . . . . .
H30A H 0.5509 0.6577 0.6199 0.146 Uiso 1 1 calc R U . . .
H30B H 0.4034 0.6724 0.6600 0.146 Uiso 1 1 calc R U . . .
H30C H 0.3948 0.5924 0.6069 0.146 Uiso 1 1 calc R U . . .
C31 C 0.8291(7) 0.4974(4) 0.6668(3) 0.0465(15) Uani 1 1 d . . . . .
H31A H 0.8348 0.5482 0.6367 0.070 Uiso 1 1 calc R U . . .
H31B H 0.8039 0.4427 0.6403 0.070 Uiso 1 1 calc R U . . .
H31C H 0.9351 0.4906 0.6973 0.070 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
B1 C4 1.677(7) . ?
B1 C2 1.689(8) . ?
B1 Co5 1.985(6) . ?
B1 Ru3 2.050(6) . ?
B1 H1 1.0853 . ?
C2 B7 1.671(8) . ?
C2 B6 1.680(8) . ?
C2 Co5 2.120(5) . ?
C2 Ru3 2.193(5) . ?
C2 H2 0.9033 . ?
Ru3 B8 2.176(6) . ?
Ru3 C17 2.189(5) . ?
Ru3 C4 2.195(5) . ?
Ru3 C15 2.194(6) . ?
Ru3 B7 2.194(6) . ?
Ru3 C16 2.198(5) . ?
Ru3 B11 2.201(6) . ?
Ru3 C14 2.218(5) . ?
Ru3 C18 2.220(5) . ?
C4 B8 1.660(8) . ?
C4 B9 1.665(7) . ?
C4 Co5 2.136(5) . ?
C4 H4 0.8816 . ?
Co5 C25 2.048(6) . ?
Co5 C26 2.050(5) . ?
Co5 C27 2.071(5) . ?
Co5 C24 2.095(5) . ?
Co5 B6 2.112(6) . ?
Co5 B9 2.121(6) . ?
Co5 B10 2.165(6) . ?
B6 B10 1.789(9) . ?
B6 B13 1.806(9) . ?
B6 B7 1.850(10) . ?
B6 H6 1.11(5) . ?
B7 B13 1.792(9) . ?
B7 B11 1.825(9) . ?
B7 H7 1.4093 . ?
B8 B11 1.795(9) . ?
B8 B12 1.796(9) . ?
B8 B9 1.854(9) . ?
B8 H8 1.1659 . ?
B9 B10 1.788(9) . ?
B9 B12 1.793(9) . ?
B9 H9 1.0700 . ?
B10 B12 1.786(9) . ?
B10 B13 1.786(9) . ?
B10 H10 1.1225 . ?
B11 B13 1.770(9) . ?
B11 B12 1.774(9) . ?
B11 H11 1.1911 . ?
B12 B13 1.772(9) . ?
B12 H12 1.0831 . ?
B13 H13 1.2699 . ?
C14 C15 1.363(8) . ?
C14 C18 1.398(7) . ?
C14 C19 1.530(8) . ?
C15 C16 1.382(8) . ?
C15 C20 1.501(8) . ?
C16 C17 1.436(7) . ?
C16 C21 1.507(8) . ?
C17 C18 1.434(7) . ?
C17 C22 1.511(7) . ?
C18 C23 1.521(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C27 1.466(7) . ?
C24 C25 1.468(8) . ?
C24 C28 1.469(7) . ?
C25 C29 1.473(8) . ?
C25 C26 1.544(9) . ?
C26 C27 1.448(7) . ?
C26 C30 1.473(8) . ?
C27 C31 1.484(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

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
C4 B1 C2 104.5(4) . . ?
C4 B1 Co5 70.8(3) . . ?
C2 B1 Co5 70.0(3) . . ?
C4 B1 Ru3 71.4(3) . . ?
C2 B1 Ru3 71.1(3) . . ?
Co5 B1 Ru3 115.0(3) . . ?
C4 B1 H1 136.9 . . ?
C2 B1 H1 118.1 . . ?
Co5 B1 H1 127.9 . . ?
Ru3 B1 H1 115.9 . . ?
B7 C2 B6 67.0(4) . . ?
B7 C2 B1 126.8(4) . . ?
B6 C2 B1 125.4(4) . . ?
B7 C2 Co5 118.2(3) . . ?
B6 C2 Co5 66.3(3) . . ?
B1 C2 Co5 61.6(3) . . ?
B7 C2 Ru3 67.7(3) . . ?
B6 C2 Ru3 119.2(3) . . ?
B1 C2 Ru3 62.2(2) . . ?
Co5 C2 Ru3 104.19(19) . . ?
B7 C2 H2 111.0 . . ?
B6 C2 H2 110.0 . . ?
B1 C2 H2 110.2 . . ?
Co5 C2 H2 121.5 . . ?
Ru3 C2 H2 122.8 . . ?
B1 Ru3 B8 89.6(2) . . ?
B1 Ru3 C17 147.5(2) . . ?
B8 Ru3 C17 97.0(2) . . ?
B1 Ru3 C2 46.8(2) . . ?
B8 Ru3 C2 97.6(2) . . ?
C17 Ru3 C2 159.57(19) . . ?
B1 Ru3 C4 46.4(2) . . ?
B8 Ru3 C4 44.6(2) . . ?
C17 Ru3 C4 125.61(19) . . ?
C2 Ru3 C4 74.69(18) . . ?
B1 Ru3 C15 108.3(2) . . ?
B8 Ru3 C15 159.6(2) . . ?
C17 Ru3 C15 62.7(2) . . ?
C2 Ru3 C15 101.7(2) . . ?
C4 Ru3 C15 148.5(2) . . ?
B1 Ru3 B7 90.0(2) . . ?
B8 Ru3 B7 88.0(2) . . ?
C17 Ru3 B7 121.9(2) . . ?
C2 Ru3 B7 44.8(2) . . ?
C4 Ru3 B7 97.5(2) . . ?
C15 Ru3 B7 101.3(2) . . ?
B1 Ru3 C16 144.8(2) . . ?
B8 Ru3 C16 125.4(2) . . ?
C17 Ru3 C16 38.23(19) . . ?
C2 Ru3 C16 121.4(2) . . ?
C4 Ru3 C16 163.8(2) . . ?
C15 Ru3 C16 36.7(2) . . ?
B7 Ru3 C16 94.4(2) . . ?
B1 Ru3 B11 113.3(2) . . ?
B8 Ru3 B11 48.4(2) . . ?
C17 Ru3 B11 94.3(2) . . ?
C2 Ru3 B11 84.8(2) . . ?
C4 Ru3 B11 84.2(2) . . ?
C15 Ru3 B11 127.1(3) . . ?
B7 Ru3 B11 49.1(2) . . ?
C16 Ru3 B11 95.5(2) . . ?
B1 Ru3 C14 92.1(2) . . ?
B8 Ru3 C14 137.3(2) . . ?
C17 Ru3 C14 61.90(19) . . ?
C2 Ru3 C14 114.10(19) . . ?
C4 Ru3 C14 116.1(2) . . ?
C15 Ru3 C14 36.0(2) . . ?
B7 Ru3 C14 134.6(2) . . ?
C16 Ru3 C14 60.7(2) . . ?
B11 Ru3 C14 154.6(2) . . ?
B1 Ru3 C18 109.6(2) . . ?
B8 Ru3 C18 103.6(2) . . ?
C17 Ru3 C18 37.95(19) . . ?
C2 Ru3 C18 148.30(19) . . ?
C4 Ru3 C18 104.7(2) . . ?
C15 Ru3 C18 61.9(2) . . ?
B7 Ru3 C18 157.0(2) . . ?
C16 Ru3 C18 62.7(2) . . ?
B11 Ru3 C18 126.9(2) . . ?
C14 Ru3 C18 36.73(19) . . ?
B8 C4 B9 67.8(3) . . ?
B8 C4 B1 126.5(4) . . ?
B9 C4 B1 125.5(4) . . ?
B8 C4 Co5 118.4(3) . . ?
B9 C4 Co5 66.5(3) . . ?
B1 C4 Co5 61.4(3) . . ?
B8 C4 Ru3 67.1(3) . . ?
B9 C4 Ru3 119.3(3) . . ?
B1 C4 Ru3 62.2(3) . . ?
Co5 C4 Ru3 103.6(2) . . ?
B8 C4 H4 112.0 . . ?
B9 C4 H4 108.6 . . ?
B1 C4 H4 110.1 . . ?
Co5 C4 H4 120.2 . . ?
Ru3 C4 H4 124.8 . . ?
B1 Co5 C25 93.2(3) . . ?
B1 Co5 C26 129.8(2) . . ?
C25 Co5 C26 44.3(3) . . ?
B1 Co5 C27 148.8(2) . . ?
C25 Co5 C27 60.6(2) . . ?
C26 Co5 C27 41.1(2) . . ?
B1 Co5 C24 108.0(2) . . ?
C25 Co5 C24 41.5(2) . . ?
C26 Co5 C24 61.3(2) . . ?
C27 Co5 C24 41.2(2) . . ?
B1 Co5 B6 93.8(3) . . ?
C25 Co5 B6 126.6(3) . . ?
C26 Co5 B6 94.8(3) . . ?
C27 Co5 B6 115.1(2) . . ?
C24 Co5 B6 154.5(2) . . ?
B1 Co5 C2 48.4(2) . . ?
C25 Co5 C2 110.4(2) . . ?
C26 Co5 C2 113.3(2) . . ?
C27 Co5 C2 152.73(19) . . ?
C24 Co5 C2 147.77(19) . . ?
B6 Co5 C2 46.8(2) . . ?
B1 Co5 B9 92.7(2) . . ?
C25 Co5 B9 142.4(3) . . ?
C26 Co5 B9 136.7(2) . . ?
C27 Co5 B9 98.7(2) . . ?
C24 Co5 B9 101.8(2) . . ?
B6 Co5 B9 89.9(3) . . ?
C2 Co5 B9 101.1(2) . . ?
B1 Co5 C4 47.9(2) . . ?
C25 Co5 C4 121.7(3) . . ?
C26 Co5 C4 163.8(2) . . ?
C27 Co5 C4 129.8(2) . . ?
C24 Co5 C4 103.1(2) . . ?
B6 Co5 C4 101.2(2) . . ?
C2 Co5 C4 77.39(18) . . ?
B9 Co5 C4 46.0(2) . . ?
B1 Co5 B10 117.7(3) . . ?
C25 Co5 B10 148.3(3) . . ?
C26 Co5 B10 105.1(3) . . ?
C27 Co5 B10 91.3(2) . . ?
C24 Co5 B10 124.7(2) . . ?
B6 Co5 B10 49.4(2) . . ?
C2 Co5 B10 87.5(2) . . ?
B9 Co5 B10 49.3(2) . . ?
C4 Co5 B10 86.9(2) . . ?
C2 B6 B10 117.3(5) . . ?
C2 B6 B13 108.3(5) . . ?
B10 B6 B13 59.6(4) . . ?
C2 B6 B7 56.2(3) . . ?
B10 B6 B7 107.0(5) . . ?
B13 B6 B7 58.7(3) . . ?
C2 B6 Co5 66.9(3) . . ?
B10 B6 Co5 66.8(3) . . ?
B13 B6 Co5 115.0(4) . . ?
B7 B6 Co5 110.7(4) . . ?
C2 B6 H6 112(3) . . ?
B10 B6 H6 128(3) . . ?
B13 B6 H6 119(3) . . ?
B7 B6 H6 114(3) . . ?
Co5 B6 H6 122(3) . . ?
C2 B7 B13 109.5(4) . . ?
C2 B7 B11 115.9(4) . . ?
B13 B7 B11 58.6(3) . . ?
C2 B7 B6 56.7(3) . . ?
B13 B7 B6 59.4(4) . . ?
B11 B7 B6 105.8(4) . . ?
C2 B7 Ru3 67.6(3) . . ?
B13 B7 Ru3 114.8(4) . . ?
B11 B7 Ru3 65.7(3) . . ?
B6 B7 Ru3 111.6(4) . . ?
C2 B7 H7 156.0 . . ?
B13 B7 H7 93.1 . . ?
B11 B7 H7 82.4 . . ?
B6 B7 H7 136.3 . . ?
Ru3 B7 H7 110.8 . . ?
C4 B8 B11 117.1(4) . . ?
C4 B8 B12 109.0(4) . . ?
B11 B8 B12 59.2(3) . . ?
C4 B8 B9 56.2(3) . . ?
B11 B8 B9 105.9(4) . . ?
B12 B8 B9 58.8(3) . . ?
C4 B8 Ru3 68.3(3) . . ?
B11 B8 Ru3 66.5(3) . . ?
B12 B8 Ru3 115.9(4) . . ?
B9 B8 Ru3 111.8(3) . . ?
C4 B8 H8 122.0 . . ?
B11 B8 H8 118.3 . . ?
B12 B8 H8 112.5 . . ?
B9 B8 H8 119.9 . . ?
Ru3 B8 H8 121.9 . . ?
C4 B9 B10 117.9(4) . . ?
C4 B9 B12 109.0(4) . . ?
B10 B9 B12 59.8(4) . . ?
C4 B9 B8 56.0(3) . . ?
B10 B9 B8 107.0(4) . . ?
B12 B9 B8 59.0(3) . . ?
C4 B9 Co5 67.4(2) . . ?
B10 B9 Co5 66.6(3) . . ?
B12 B9 Co5 115.3(4) . . ?
B8 B9 Co5 110.5(3) . . ?
C4 B9 H9 117.0 . . ?
B10 B9 H9 119.1 . . ?
B12 B9 H9 121.3 . . ?
B8 B9 H9 124.5 . . ?
Co5 B9 H9 114.9 . . ?
B12 B10 B13 59.5(4) . . ?
B12 B10 B9 60.2(4) . . ?
B13 B10 B9 109.3(5) . . ?
B12 B10 B6 110.0(5) . . ?
B13 B10 B6 60.7(4) . . ?
B9 B10 B6 113.4(4) . . ?
B12 B10 Co5 113.5(4) . . ?
B13 B10 Co5 113.3(4) . . ?
B9 B10 Co5 64.1(3) . . ?
B6 B10 Co5 63.7(3) . . ?
B12 B10 H10 115.8 . . ?
B13 B10 H10 127.2 . . ?
B9 B10 H10 109.9 . . ?
B6 B10 H10 128.0 . . ?
Co5 B10 H10 115.0 . . ?
B13 B11 B12 60.0(4) . . ?
B13 B11 B8 110.2(5) . . ?
B12 B11 B8 60.5(3) . . ?
B13 B11 B7 59.8(3) . . ?
B12 B11 B7 109.7(4) . . ?
B8 B11 B7 114.0(4) . . ?
B13 B11 Ru3 115.5(4) . . ?
B12 B11 Ru3 115.7(4) . . ?
B8 B11 Ru3 65.1(3) . . ?
B7 B11 Ru3 65.3(3) . . ?
B13 B11 H11 111.1 . . ?
B12 B11 H11 118.7 . . ?
B8 B11 H11 127.6 . . ?
B7 B11 H11 114.1 . . ?
Ru3 B11 H11 120.6 . . ?
B13 B12 B11 59.9(3) . . ?
B13 B12 B10 60.3(4) . . ?
B11 B12 B10 107.4(4) . . ?
B13 B12 B9 109.7(4) . . ?
B11 B12 B9 109.5(4) . . ?
B10 B12 B9 60.0(3) . . ?
B13 B12 B8 110.0(4) . . ?
B11 B12 B8 60.4(3) . . ?
B10 B12 B8 109.7(4) . . ?
B9 B12 B8 62.2(4) . . ?
B13 B12 H12 118.1 . . ?
B11 B12 H12 125.5 . . ?
B10 B12 H12 116.7 . . ?
B9 B12 H12 119.4 . . ?
B8 B12 H12 124.8 . . ?
B11 B13 B12 60.1(4) . . ?
B11 B13 B10 107.6(5) . . ?
B12 B13 B10 60.2(4) . . ?
B11 B13 B7 61.6(3) . . ?
B12 B13 B7 111.3(4) . . ?
B10 B13 B7 109.7(4) . . ?
B11 B13 B6 110.0(4) . . ?
B12 B13 B6 109.8(4) . . ?
B10 B13 B6 59.7(3) . . ?
B7 B13 B6 61.9(4) . . ?
B11 B13 H13 114.1 . . ?
B12 B13 H13 122.3 . . ?
B10 B13 H13 130.8 . . ?
B7 B13 H13 112.4 . . ?
B6 B13 H13 123.2 . . ?
C15 C14 C18 110.5(5) . . ?
C15 C14 C19 125.2(6) . . ?
C18 C14 C19 124.1(6) . . ?
C15 C14 Ru3 71.0(3) . . ?
C18 C14 Ru3 71.7(3) . . ?
C19 C14 Ru3 128.5(4) . . ?
C14 C15 C16 108.8(5) . . ?
C14 C15 C20 127.0(6) . . ?
C16 C15 C20 124.2(6) . . ?
C14 C15 Ru3 73.0(3) . . ?
C16 C15 Ru3 71.8(3) . . ?
C20 C15 Ru3 124.0(4) . . ?
C15 C16 C17 108.0(5) . . ?
C15 C16 C21 128.4(6) . . ?
C17 C16 C21 123.5(6) . . ?
C15 C16 Ru3 71.5(3) . . ?
C17 C16 Ru3 70.6(3) . . ?
C21 C16 Ru3 125.2(4) . . ?
C18 C17 C16 106.4(5) . . ?
C18 C17 C22 126.5(5) . . ?
C16 C17 C22 126.5(5) . . ?
C18 C17 Ru3 72.2(3) . . ?
C16 C17 Ru3 71.2(3) . . ?
C22 C17 Ru3 128.7(4) . . ?
C14 C18 C17 106.3(5) . . ?
C14 C18 C23 126.7(5) . . ?
C17 C18 C23 126.9(5) . . ?
C14 C18 Ru3 71.5(3) . . ?
C17 C18 Ru3 69.8(3) . . ?
C23 C18 Ru3 125.1(4) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C27 C24 C25 90.2(5) . . ?
C27 C24 C28 132.4(5) . . ?
C25 C24 C28 137.1(5) . . ?
C27 C24 Co5 68.5(3) . . ?
C25 C24 Co5 67.5(3) . . ?
C28 C24 Co5 125.9(4) . . ?
C24 C25 C29 132.9(8) . . ?
C24 C25 C26 89.0(4) . . ?
C29 C25 C26 136.7(7) . . ?
C24 C25 Co5 71.0(3) . . ?
C29 C25 Co5 128.5(4) . . ?
C26 C25 Co5 68.0(3) . . ?
C27 C26 C30 136.4(6) . . ?
C27 C26 C25 87.9(4) . . ?
C30 C26 C25 134.4(6) . . ?
C27 C26 Co5 70.2(3) . . ?
C30 C26 Co5 128.3(4) . . ?
C25 C26 Co5 67.8(3) . . ?
C26 C27 C24 92.9(4) . . ?
C26 C27 C31 132.8(5) . . ?
C24 C27 C31 132.8(5) . . ?
C26 C27 Co5 68.7(3) . . ?
C24 C27 Co5 70.3(3) . . ?
C31 C27 Co5 130.3(4) . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

_refine_diff_density_max         1.325
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.133


# start Validation Reply Form
_vrf_PLAT213_rucom               
;
PROBLEM: Atom C29             has ADP max/min Ratio .....        4.4 prolat
RESPONSE:  In crystal the cyclobutadiene is disordered but the
separation of two positions is to small and therefore 
it was impossible to correctly resolve the disorder. 
;
_vrf_PLAT230_rucom               
;
PROBLEM: Hirshfeld Test Diff for    C25    --  C26     ..       12.0 s.u.  
RESPONSE: In crystal the cyclobutadiene is disordered but the
separation of two positions is to small and therefore 
it was impossible to correctly resolve the disorder. 
;

_shelxl_version_number           2014/6

