#------------------------------------------------------------------------------
#$Date: 2025-07-06 14:47:54 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 300404 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/45/7134556.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7134556
loop_
_publ_author_name
'Koshino, Haruka'
'Goo, Zi Lang'
'Sugimoto, Kunihisa'
'Mochida, Tomoyuki'
_publ_section_title
;
 Solvent-free photochemical formation of cubane-type Ru complexes from
 organometallic ionic liquids with cyanoborate anions
;
_journal_issue                   51
_journal_name_full               'Chemical Communications'
_journal_page_first              9258
_journal_page_last               9261
_journal_paper_doi               10.1039/D5CC01996F
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C64 H88 B4 N12 Ru4  '
_chemical_formula_sum            'C64 H88 B4 N12 Ru4'
_chemical_formula_weight         1472.98
_space_group_crystal_system      cubic
_space_group_IT_number           230
_space_group_name_Hall           '-I 4bd 2c 3'
_space_group_name_H-M_alt        'I a -3 d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2025-02-01 deposited with the CCDC.	2025-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   34.657(3)
_cell_length_b                   34.657(3)
_cell_length_c                   34.657(3)
_cell_measurement_reflns_used    9781
_cell_measurement_temperature    90.(2)
_cell_measurement_theta_max      28.4747
_cell_measurement_theta_min      2.3506
_cell_volume                     41627(6)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_publication_material  'Generate Report (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      90.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0109
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            90746
_diffrn_reflns_theta_full        24.41
_diffrn_reflns_theta_max         24.41
_diffrn_reflns_theta_min         1.44
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Bruker Turbo X-ray Source'
_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             18048
_exptl_crystal_size_max          0.078
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.065
_refine_diff_density_max         1.029
_refine_diff_density_min         -0.886
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2871
_refine_ls_number_restraints     167
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0428P)²+522.0639P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1176
_reflns_number_gt                2366
_reflns_number_total             2871
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc01996f2.cif
_cod_data_source_block           C8_Cubane_b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7134554--7134556.cif.
;
_cod_original_cell_volume        41627.(12)
_cod_database_code               7134556
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+3/4, x+1/4, -z+1/4'
'-y+3/4, -x+3/4, -z+3/4'
'y+1/4, -x+1/4, z+3/4'
'-y+1/4, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/4'
'-x+1/4, z+3/4, y+1/4'
'-x+3/4, -z+3/4, -y+3/4'
'x+1/4, -z+1/4, y+3/4'
'z+3/4, y+1/4, -x+1/4'
'z+1/4, -y+1/4, x+3/4'
'-z+1/4, y+3/4, x+1/4'
'-z+3/4, -y+3/4, -x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+5/4, x+3/4, -z+3/4'
'-y+5/4, -x+5/4, -z+5/4'
'y+3/4, -x+3/4, z+5/4'
'-y+3/4, x+5/4, z+3/4'
'x+5/4, z+3/4, -y+3/4'
'-x+3/4, z+5/4, y+3/4'
'-x+5/4, -z+5/4, -y+5/4'
'x+3/4, -z+3/4, y+5/4'
'z+5/4, y+3/4, -x+3/4'
'z+3/4, -y+3/4, x+5/4'
'-z+3/4, y+5/4, x+3/4'
'-z+5/4, -y+5/4, -x+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'
'-y-3/4, -x-1/4, z-1/4'
'y-3/4, x-3/4, z-3/4'
'-y-1/4, x-1/4, -z-3/4'
'y-1/4, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/4'
'x-1/4, -z-3/4, -y-1/4'
'x-3/4, z-3/4, y-3/4'
'-x-1/4, z-1/4, -y-3/4'
'-z-3/4, -y-1/4, x-1/4'
'-z-1/4, y-1/4, -x-3/4'
'z-1/4, -y-3/4, -x-1/4'
'z-3/4, y-3/4, x-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'x+1/2, -y, z'
'-x, y, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z, x, y+1/2'
'z, x+1/2, -y'
'z+1/2, -x, y'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z, x'
'-y, z, x+1/2'
'y, z+1/2, -x'
'-y-1/4, -x+1/4, z+1/4'
'y-1/4, x-1/4, z-1/4'
'-y+1/4, x+1/4, -z-1/4'
'y+1/4, -x-1/4, -z+1/4'
'-x-1/4, -z+1/4, y+1/4'
'x+1/4, -z-1/4, -y+1/4'
'x-1/4, z-1/4, y-1/4'
'-x+1/4, z+1/4, -y-1/4'
'-z-1/4, -y+1/4, x+1/4'
'-z+1/4, y+1/4, -x-1/4'
'z+1/4, -y-1/4, -x+1/4'
'z-1/4, y-1/4, x-1/4'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C9A 0.4445(7) 0.3585(13) 0.2163(13) 0.0301(12) Uani d U P D 0.564(3) A -1
H H9A 0.448537 0.35072 0.24346 0.036 Uiso calc U P R 0.564(3) A -1
H H9B 0.459427 0.382518 0.212009 0.036 Uiso calc U P R 0.564(3) A -1
C C10A 0.4020(5) 0.3677(5) 0.2108(6) 0.0509(8) Uani d . P D 0.564(3) A -1
H H10A 0.386493 0.34534 0.219549 0.061 Uiso calc U P R 0.564(3) A -1
H H10B 0.396826 0.371517 0.182988 0.061 Uiso calc U P R 0.564(3) A -1
C C11A 0.3889(3) 0.4034(3) 0.2327(4) 0.0509(8) Uani d U P D 0.564(3) A -1
H H11A 0.392631 0.39888 0.260649 0.061 Uiso calc U P R 0.564(3) A -1
H H11B 0.405599 0.425339 0.225203 0.061 Uiso calc U P R 0.564(3) A -1
C C12A 0.3471(3) 0.4147(3) 0.2258(3) 0.0509(8) Uani d U P D 0.564(3) A -1
H H12A 0.330185 0.393265 0.23421 0.061 Uiso calc U P R 0.564(3) A -1
H H12B 0.343001 0.418598 0.197835 0.061 Uiso calc U P R 0.564(3) A -1
C C13A 0.3353(3) 0.4512(3) 0.2471(3) 0.0509(8) Uani d U P D 0.564(3) A -1
H H13A 0.350008 0.450783 0.271571 0.061 Uiso calc U P R 0.564(3) A -1
H H13B 0.346159 0.472726 0.231765 0.061 Uiso calc U P R 0.564(3) A -1
C C14A 0.2949(3) 0.4642(3) 0.2582(4) 0.0509(8) Uani d U P D 0.564(3) A -1
H H14A 0.294183 0.466235 0.286652 0.061 Uiso calc U P R 0.564(3) A -1
H H14B 0.276967 0.443234 0.250875 0.061 Uiso calc U P R 0.564(3) A -1
C C15A 0.2785(3) 0.5016(3) 0.2421(3) 0.0509(8) Uani d U P D 0.564(3) A -1
H H15A 0.286092 0.504187 0.214641 0.061 Uiso calc U P R 0.564(3) A -1
H H15B 0.249973 0.500646 0.243247 0.061 Uiso calc U P R 0.564(3) A -1
C C16A 0.2928(3) 0.5364(3) 0.2645(4) 0.0509(8) Uani d U P D 0.564(3) A -1
H H16A 0.28429 0.560111 0.251558 0.076 Uiso calc U P R 0.564(3) A -1
H H16B 0.321083 0.535983 0.265571 0.076 Uiso calc U P R 0.564(3) A -1
H H16C 0.282361 0.53573 0.290725 0.076 Uiso calc U P R 0.564(3) A -1
C C9C 0.4447(9) 0.3585(17) 0.2164(17) 0.0301(13) Uani d U P D 0.436(3) A -2
H H9C 0.448772 0.350819 0.243637 0.036 Uiso calc U P R 0.436(3) A -2
H H9D 0.459319 0.382673 0.212011 0.036 Uiso calc U P R 0.436(3) A -2
C C10C 0.4021(8) 0.3665(13) 0.2102(12) 0.1062(6) Uani d U P D 0.436(3) A -2
H H10C 0.38908 0.341171 0.20787 0.127 Uiso calc U P R 0.436(3) A -2
H H10D 0.399575 0.379434 0.184894 0.127 Uiso calc U P R 0.436(3) A -2
C C11C 0.3789(8) 0.3901(7) 0.2390(5) 0.1062(6) Uani d U P D 0.436(3) A -2
H H11C 0.38649 0.417515 0.236051 0.127 Uiso calc U P R 0.436(3) A -2
H H11D 0.351319 0.388193 0.231812 0.127 Uiso calc U P R 0.436(3) A -2
C C12C 0.3825(7) 0.3797(6) 0.2814(5) 0.1062(6) Uani d U P D 0.436(3) A -2
H H12C 0.365488 0.39706 0.296351 0.127 Uiso calc U P R 0.436(3) A -2
H H12D 0.409368 0.384985 0.289607 0.127 Uiso calc U P R 0.436(3) A -2
C C13C 0.3729(5) 0.3383(5) 0.2926(7) 0.1062(6) Uani d U P D 0.436(3) A -2
H H13C 0.389389 0.320044 0.278122 0.127 Uiso calc U P R 0.436(3) A -2
H H13D 0.377102 0.33433 0.320514 0.127 Uiso calc U P R 0.436(3) A -2
C C14C 0.3307(5) 0.3320(6) 0.2825(7) 0.1062(6) Uani d U P D 0.436(3) A -2
H H14C 0.327878 0.333565 0.25407 0.127 Uiso calc U P R 0.436(3) A -2
H H14D 0.315415 0.353356 0.293741 0.127 Uiso calc U P R 0.436(3) A -2
C C15C 0.3134(5) 0.2940(6) 0.2960(7) 0.1062(6) Uani d U P D 0.436(3) A -2
H H15C 0.316407 0.291776 0.324276 0.127 Uiso calc U P R 0.436(3) A -2
H H15D 0.327449 0.272351 0.283815 0.127 Uiso calc U P R 0.436(3) A -2
C C16C 0.2708(5) 0.2914(9) 0.2856(11) 0.1062(6) Uani d U P D 0.436(3) A -2
H H16D 0.268148 0.285467 0.2581 0.159 Uiso calc U P R 0.436(3) A -2
H H16E 0.25819 0.316051 0.291232 0.159 Uiso calc U P R 0.436(3) A -2
H H16F 0.258667 0.270896 0.300879 0.159 Uiso calc U P R 0.436(3) A -2
Ru Ru1 0.45088(2) 0.34740(2) 0.05259(2) 0.01862(16) Uani d . . . 1.0 . .
N N1 0.53983(11) 0.31548(11) 0.19817(11) 0.0214(8) Uani d . . . 1.0 . .
N N2 0.42568(11) 0.25590(11) 0.19716(10) 0.0217(8) Uani d . . . 1.0 . .
N N3 0.45316(11) 0.33987(10) 0.11154(12) 0.0213(8) Uani d . . . 1.0 . .
C C1 0.42168(16) 0.36640(14) 0.00131(16) 0.0353(13) Uani d . . . 1.0 . .
H H1 0.412704 0.349658 -0.018458 0.042 Uiso calc U . R 1.0 . .
C C2 0.40019(15) 0.37831(15) 0.03404(17) 0.0373(13) Uani d . . . 1.0 . .
H H2 0.374503 0.370978 0.040205 0.045 Uiso calc U . R 1.0 . .
C C3 0.42431(15) 0.40327(14) 0.05588(15) 0.0313(12) Uani d . . . 1.0 . .
H H3 0.417322 0.415688 0.079294 0.038 Uiso calc U . R 1.0 . .
C C4 0.46021(15) 0.40662(14) 0.03721(15) 0.0301(11) Uani d . . . 1.0 . .
H H4 0.481656 0.421445 0.045693 0.036 Uiso calc U . R 1.0 . .
C C5 0.45834(16) 0.38340(14) 0.00293(15) 0.0319(12) Uani d . . . 1.0 . .
H H5 0.478431 0.380145 -0.01543 0.038 Uiso calc U . R 1.0 . .
C C6 0.45613(12) 0.33518(13) 0.14423(14) 0.0208(10) Uani d . . . 1.0 . .
C C7 0.50717(14) 0.32020(13) 0.19554(13) 0.0214(10) Uani d . . . 1.0 . .
C C8 0.44102(13) 0.28525(14) 0.19538(13) 0.0214(10) Uani d . . . 1.0 . .
B B1 0.46115(15) 0.32718(13) 0.19034(14) 0.0233(11) Uani d . . D 1.0 . .
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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C10A C9A B1 . . 116.3(10) ?
C10A C9A H9A . . 108.2 ?
B1 C9A H9A . . 108.2 ?
C10A C9A H9B . . 108.2 ?
B1 C9A H9B . . 108.2 ?
H9A C9A H9B . . 107.4 ?
C9A C10A C11A . . 113.4(10) ?
C9A C10A H10A . . 108.9 ?
C11A C10A H10A . . 108.9 ?
C9A C10A H10B . . 108.9 ?
C11A C10A H10B . . 108.9 ?
H10A C10A H10B . . 107.7 ?
C12A C11A C10A . . 114.6(10) ?
C12A C11A H11A . . 108.6 ?
C10A C11A H11A . . 108.6 ?
C12A C11A H11B . . 108.6 ?
C10A C11A H11B . . 108.6 ?
H11A C11A H11B . . 107.6 ?
C11A C12A C13A . . 113.3(8) ?
C11A C12A H12A . . 108.9 ?
C13A C12A H12A . . 108.9 ?
C11A C12A H12B . . 108.9 ?
C13A C12A H12B . . 108.9 ?
H12A C12A H12B . . 107.7 ?
C14A C13A C12A . . 128.1(9) ?
C14A C13A H13A . . 105.3 ?
C12A C13A H13A . . 105.3 ?
C14A C13A H13B . . 105.3 ?
C12A C13A H13B . . 105.3 ?
H13A C13A H13B . . 106.0 ?
C13A C14A C15A . . 120.3(9) ?
C13A C14A H14A . . 107.2 ?
C15A C14A H14A . . 107.2 ?
C13A C14A H14B . . 107.2 ?
C15A C14A H14B . . 107.2 ?
H14A C14A H14B . . 106.9 ?
C16A C15A C14A . . 111.5(8) ?
C16A C15A H15A . . 109.3 ?
C14A C15A H15A . . 109.3 ?
C16A C15A H15B . . 109.3 ?
C14A C15A H15B . . 109.3 ?
H15A C15A H15B . . 108.0 ?
C15A C16A H16A . . 109.5 ?
C15A C16A H16B . . 109.5 ?
H16A C16A H16B . . 109.5 ?
C15A C16A H16C . . 109.5 ?
H16A C16A H16C . . 109.5 ?
H16B C16A H16C . . 109.5 ?
C10C C9C B1 . . 114.2(15) ?
C10C C9C H9C . . 108.7 ?
B1 C9C H9C . . 108.7 ?
C10C C9C H9D . . 108.7 ?
B1 C9C H9D . . 108.7 ?
H9C C9C H9D . . 107.6 ?
C9C C10C C11C . . 121.(2) ?
C9C C10C H10C . . 107.0 ?
C11C C10C H10C . . 107.0 ?
C9C C10C H10D . . 107.0 ?
C11C C10C H10D . . 107.0 ?
H10C C10C H10D . . 106.7 ?
C12C C11C C10C . . 118.(3) ?
C12C C11C H11C . . 107.9 ?
C10C C11C H11C . . 107.9 ?
C12C C11C H11D . . 107.9 ?
C10C C11C H11D . . 107.9 ?
H11C C11C H11D . . 107.2 ?
C11C C12C C13C . . 117.(2) ?
C11C C12C H12C . . 108.1 ?
C13C C12C H12C . . 108.1 ?
C11C C12C H12D . . 108.1 ?
C13C C12C H12D . . 108.1 ?
H12C C12C H12D . . 107.3 ?
C14C C13C C12C . . 106.8(17) ?
C14C C13C H13C . . 110.4 ?
C12C C13C H13C . . 110.4 ?
C14C C13C H13D . . 110.4 ?
C12C C13C H13D . . 110.4 ?
H13C C13C H13D . . 108.6 ?
C13C C14C C15C . . 115.7(16) ?
C13C C14C H14C . . 108.4 ?
C15C C14C H14C . . 108.4 ?
C13C C14C H14D . . 108.4 ?
C15C C14C H14D . . 108.4 ?
H14C C14C H14D . . 107.4 ?
C14C C15C C16C . . 111.(2) ?
C14C C15C H15C . . 109.4 ?
C16C C15C H15C . . 109.4 ?
C14C C15C H15D . . 109.4 ?
C16C C15C H15D . . 109.4 ?
H15C C15C H15D . . 108.0 ?
C15C C16C H16D . . 109.5 ?
C15C C16C H16E . . 109.5 ?
H16D C16C H16E . . 109.5 ?
C15C C16C H16F . . 109.5 ?
H16D C16C H16F . . 109.5 ?
H16E C16C H16F . . 109.5 ?
N3 Ru1 N2 . 88_565 84.93(14) ?
N3 Ru1 N1 . 63_656 84.34(14) ?
N2 Ru1 N1 88_565 63_656 83.12(15) ?
N3 Ru1 C5 . . 149.97(17) ?
N2 Ru1 C5 88_565 . 96.74(18) ?
N1 Ru1 C5 63_656 . 125.68(17) ?
N3 Ru1 C4 . . 111.20(17) ?
N2 Ru1 C4 88_565 . 103.42(17) ?
N1 Ru1 C4 63_656 . 163.41(17) ?
C5 Ru1 C4 . . 39.2(2) ?
N3 Ru1 C3 . . 94.47(18) ?
N2 Ru1 C3 88_565 . 138.08(18) ?
N1 Ru1 C3 63_656 . 138.66(18) ?
C5 Ru1 C3 . . 64.5(2) ?
C4 Ru1 C3 . . 38.3(2) ?
N3 Ru1 C1 . . 151.25(19) ?
N2 Ru1 C1 88_565 . 123.80(19) ?
N1 Ru1 C1 63_656 . 98.94(17) ?
C5 Ru1 C1 . . 38.1(2) ?
C4 Ru1 C1 . . 64.68(19) ?
C3 Ru1 C1 . . 64.2(2) ?
N3 Ru1 C2 . . 112.94(19) ?
N2 Ru1 C2 88_565 . 160.90(19) ?
N1 Ru1 C2 63_656 . 104.56(18) ?
C5 Ru1 C2 . . 64.5(2) ?
C4 Ru1 C2 . . 64.7(2) ?
C3 Ru1 C2 . . 38.6(2) ?
C1 Ru1 C2 . . 38.5(2) ?
C7 N1 Ru1 . 88_565 170.7(4) ?
C8 N2 Ru1 . 63_656 174.4(4) ?
C6 N3 Ru1 . . 176.9(4) ?
C5 C1 C2 . . 108.8(5) ?
C5 C1 Ru1 . . 70.6(3) ?
C2 C1 Ru1 . . 71.0(3) ?
C5 C1 H1 . . 125.6 ?
C2 C1 H1 . . 125.6 ?
Ru1 C1 H1 . . 124.3 ?
C1 C2 C3 . . 107.1(5) ?
C1 C2 Ru1 . . 70.5(3) ?
C3 C2 Ru1 . . 70.4(3) ?
C1 C2 H2 . . 126.4 ?
C3 C2 H2 . . 126.4 ?
Ru1 C2 H2 . . 124.3 ?
C4 C3 C2 . . 109.0(5) ?
C4 C3 Ru1 . . 70.8(3) ?
C2 C3 Ru1 . . 71.0(3) ?
C4 C3 H3 . . 125.5 ?
C2 C3 H3 . . 125.5 ?
Ru1 C3 H3 . . 124.3 ?
C3 C4 C5 . . 107.1(5) ?
C3 C4 Ru1 . . 70.9(3) ?
C5 C4 Ru1 . . 70.3(3) ?
C3 C4 H4 . . 126.5 ?
C5 C4 H4 . . 126.5 ?
Ru1 C4 H4 . . 124.0 ?
C1 C5 C4 . . 108.0(5) ?
C1 C5 Ru1 . . 71.2(3) ?
C4 C5 Ru1 . . 70.6(3) ?
C1 C5 H5 . . 126.0 ?
C4 C5 H5 . . 126.0 ?
Ru1 C5 H5 . . 123.9 ?
N3 C6 B1 . . 178.0(5) ?
N1 C7 B1 . . 178.1(5) ?
N2 C8 B1 . . 176.3(5) ?
C9C B1 C8 . . 114.(3) ?
C9A B1 C8 . . 114.(2) ?
C9C B1 C7 . . 114.0(12) ?
C9A B1 C7 . . 114.4(8) ?
C8 B1 C7 . . 106.1(3) ?
C9C B1 C6 . . 115.(3) ?
C9A B1 C6 . . 115.(2) ?
C8 B1 C6 . . 102.2(3) ?
C7 B1 C6 . . 103.8(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C9A C10A . 1.520(2) ?
C9A B1 . 1.524(2) ?
C9A H9A . 0.99 ?
C9A H9B . 0.99 ?
C10A C11A . 1.521(2) ?
C10A H10A . 0.99 ?
C10A H10B . 0.99 ?
C11A C12A . 1.520(2) ?
C11A H11A . 0.99 ?
C11A H11B . 0.99 ?
C12A C13A . 1.520(2) ?
C12A H12A . 0.99 ?
C12A H12B . 0.99 ?
C13A C14A . 1.518(2) ?
C13A H13A . 0.99 ?
C13A H13B . 0.99 ?
C14A C15A . 1.520(2) ?
C14A H14A . 0.99 ?
C14A H14B . 0.99 ?
C15A C16A . 1.5201(15) ?
C15A H15A . 0.99 ?
C15A H15B . 0.99 ?
C16A H16A . 0.98 ?
C16A H16B . 0.98 ?
C16A H16C . 0.98 ?
C9C C10C . 1.520(2) ?
C9C B1 . 1.523(2) ?
C9C H9C . 0.99 ?
C9C H9D . 0.99 ?
C10C C11C . 1.520(2) ?
C10C H10C . 0.99 ?
C10C H10D . 0.99 ?
C11C C12C . 1.519(2) ?
C11C H11C . 0.99 ?
C11C H11D . 0.99 ?
C12C C13C . 1.520(2) ?
C12C H12C . 0.99 ?
C12C H12D . 0.99 ?
C13C C14C . 1.520(2) ?
C13C H13C . 0.99 ?
C13C H13D . 0.99 ?
C14C C15C . 1.520(2) ?
C14C H14C . 0.99 ?
C14C H14D . 0.99 ?
C15C C16C . 1.521(2) ?
C15C H15C . 0.99 ?
C15C H15D . 0.99 ?
C16C H16D . 0.98 ?
C16C H16E . 0.98 ?
C16C H16F . 0.98 ?
Ru1 N3 . 2.061(4) ?
Ru1 N2 88_565 2.068(4) ?
Ru1 N1 63_656 2.074(4) ?
Ru1 C5 . 2.142(5) ?
Ru1 C4 . 2.145(5) ?
Ru1 C3 . 2.147(5) ?
Ru1 C1 . 2.149(5) ?
Ru1 C2 . 2.156(5) ?
N1 C7 . 1.147(6) ?
N2 C8 . 1.149(6) ?
N3 C6 . 1.149(6) ?
C1 C5 . 1.402(7) ?
C1 C2 . 1.418(8) ?
C1 H1 . 0.95 ?
C2 C3 . 1.421(8) ?
C2 H2 . 0.95 ?
C3 C4 . 1.407(8) ?
C3 H3 . 0.95 ?
C4 C5 . 1.436(7) ?
C4 H4 . 0.95 ?
C5 H5 . 0.95 ?
C6 B1 . 1.631(7) ?
C7 B1 . 1.623(7) ?
C8 B1 . 1.621(7) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
B1 C9A C10A C11A . . . . -171.(3) ?
C9A C10A C11A C12A . . . . 176.(3) ?
C10A C11A C12A C13A . . . . -178.2(13) ?
C11A C12A C13A C14A . . . . -158.2(12) ?
C12A C13A C14A C15A . . . . -118.1(13) ?
C13A C14A C15A C16A . . . . -81.3(12) ?
B1 C9C C10C C11C . . . . 167.(4) ?
C9C C10C C11C C12C . . . . -49.(6) ?
C10C C11C C12C C13C . . . . -57.(4) ?
C11C C12C C13C C14C . . . . -62.(3) ?
C12C C13C C14C C15C . . . . -172.(2) ?
C13C C14C C15C C16C . . . . 178.(2) ?
C5 C1 C2 C3 . . . . 0.3(6) ?
Ru1 C1 C2 C3 . . . . 61.2(3) ?
C5 C1 C2 Ru1 . . . . -60.9(3) ?
C1 C2 C3 C4 . . . . -0.4(6) ?
Ru1 C2 C3 C4 . . . . 60.9(3) ?
C1 C2 C3 Ru1 . . . . -61.3(3) ?
C2 C3 C4 C5 . . . . 0.3(6) ?
Ru1 C3 C4 C5 . . . . 61.3(3) ?
C2 C3 C4 Ru1 . . . . -61.1(4) ?
C2 C1 C5 C4 . . . . -0.2(5) ?
Ru1 C1 C5 C4 . . . . -61.3(3) ?
C2 C1 C5 Ru1 . . . . 61.1(4) ?
C3 C4 C5 C1 . . . . -0.1(5) ?
Ru1 C4 C5 C1 . . . . 61.7(3) ?
C3 C4 C5 Ru1 . . . . -61.8(3) ?
C10C C9C B1 C8 . . . . -60.(6) ?
C10C C9C B1 C7 . . . . 177.(4) ?
C10C C9C B1 C6 . . . . 57.(6) ?
C10A C9A B1 C8 . . . . -61.(5) ?
C10A C9A B1 C7 . . . . 177.(3) ?
C10A C9A B1 C6 . . . . 57.(5) ?
