#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/65/2226514.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2226514
loop_
_publ_author_name
'Huang, Chiung-Cheng'
'Chen, Han-Gung'
'Lo, Yih Hsing'
'Lai, Wen-Rong'
'Lin, Chia-Her'
_publ_section_title
;
 Azido(benzonitrile-κN)[hydridotris(pyrazol-1-yl-κN²)borato](triphenylphosphine-κP)ruthenium(II)
;
_journal_coeditor_code           HY2311
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m864
_journal_paper_doi               10.1107/S1600536810021513
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Ru (C9 H10 B N6) (N3) (C7 H5 N) (C18 H15 P)]'
_chemical_formula_moiety         'C34 H30 B N10 P Ru'
_chemical_formula_sum            'C34 H30 B N10 P Ru'
_chemical_formula_weight         721.53
_chemical_name_systematic
;
Azido(benzonitrile-κN)[hydridotris(pyrazol-1-yl-
κN²)borato](triphenylphosphine-κP)ruthenium(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.5880(10)
_cell_angle_beta                 91.9300(10)
_cell_angle_gamma                90.8230(10)
_cell_formula_units_Z            4
_cell_length_a                   11.1888(2)
_cell_length_b                   16.2588(3)
_cell_length_c                   18.9944(4)
_cell_measurement_reflns_used    5430
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.67
_cell_volume                     3252.37(11)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        DENZO/SCALEPACK
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28844
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_T_max  0.9830
_exptl_absorpt_correction_T_min  0.8939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.483
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         11501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0383P)²+0.0352P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0929
_reflns_number_gt                8347
_reflns_number_total             11501
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hy2311.cif
_cod_data_source_block           I
_cod_database_code               2226514
_cod_database_fobs_code          2226514
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.6242(4) 0.5295(3) 0.2622(3) 0.0396(12) Uani d . 1 . .
H H1' 0.5758 0.4750 0.2356 0.048 Uiso calc R 1 . .
B B2 0.8881(4) 0.5283(3) 0.7621(3) 0.0353(11) Uani d . 1 . .
H H2' 0.9355 0.4754 0.7376 0.042 Uiso calc R 1 . .
C C1 0.8553(3) 0.6230(3) 0.1793(2) 0.0350(10) Uani d . 1 . .
H H1 0.9165 0.6654 0.1825 0.042 Uiso calc R 1 . .
C C2 0.8230(4) 0.5530(3) 0.1152(2) 0.0454(11) Uani d . 1 . .
H H2 0.8558 0.5387 0.0672 0.054 Uiso calc R 1 . .
C C3 0.7325(4) 0.5088(3) 0.1369(2) 0.0428(11) Uani d . 1 . .
H H3 0.6909 0.4575 0.1057 0.051 Uiso calc R 1 . .
C C4 0.8330(4) 0.5572(3) 0.4207(2) 0.0406(11) Uani d . 1 . .
H H4 0.8924 0.5893 0.4568 0.049 Uiso calc R 1 . .
C C5 0.7939(4) 0.4732(3) 0.4112(2) 0.0495(12) Uani d . 1 . .
H H5 0.8201 0.4376 0.4391 0.059 Uiso calc R 1 . .
C C6 0.7100(4) 0.4515(3) 0.3535(2) 0.0460(11) Uani d . 1 . .
H H6 0.6672 0.3972 0.3336 0.055 Uiso calc R 1 . .
C C7 0.5004(3) 0.7446(3) 0.3399(2) 0.0356(10) Uani d . 1 . .
H H7 0.5072 0.8060 0.3643 0.043 Uiso calc R 1 . .
C C8 0.3939(3) 0.6988(3) 0.3114(2) 0.0453(12) Uani d . 1 . .
H H8 0.3163 0.7219 0.3124 0.054 Uiso calc R 1 . .
C C9 0.4244(3) 0.6135(3) 0.2816(2) 0.0439(11) Uani d . 1 . .
H H9 0.3709 0.5655 0.2578 0.053 Uiso calc R 1 . .
C C10 0.6223(3) 0.7708(2) 0.5168(2) 0.0276(9) Uani d . 1 . .
C C11 0.5806(3) 0.8369(3) 0.5780(2) 0.0407(10) Uani d . 1 . .
H H11 0.6194 0.8928 0.5943 0.049 Uiso calc R 1 . .
C C12 0.4826(4) 0.8216(3) 0.6155(3) 0.0484(12) Uani d . 1 . .
H H12 0.4551 0.8670 0.6574 0.058 Uiso calc R 1 . .
C C13 0.4256(3) 0.7412(3) 0.5921(3) 0.0473(12) Uani d . 1 . .
H H13 0.3590 0.7308 0.6179 0.057 Uiso calc R 1 . .
C C14 0.4647(3) 0.6759(3) 0.5314(2) 0.0448(11) Uani d . 1 . .
H H14 0.4242 0.6206 0.5149 0.054 Uiso calc R 1 . .
C C15 0.5639(3) 0.6901(3) 0.4936(2) 0.0368(10) Uani d . 1 . .
H H15 0.5911 0.6442 0.4520 0.044 Uiso calc R 1 . .
C C16 0.8749(3) 0.7677(2) 0.5389(2) 0.0255(8) Uani d . 1 . .
C C17 0.9956(3) 0.7738(3) 0.5255(2) 0.0375(10) Uani d . 1 . .
H H17 1.0184 0.7898 0.4840 0.045 Uiso calc R 1 . .
C C18 1.0829(3) 0.7568(3) 0.5716(2) 0.0444(11) Uani d . 1 . .
H H18 1.1650 0.7633 0.5628 0.053 Uiso calc R 1 . .
C C19 1.0514(3) 0.7305(3) 0.6305(2) 0.0423(11) Uani d . 1 . .
H H19 1.1114 0.7182 0.6618 0.051 Uiso calc R 1 . .
C C20 0.9336(3) 0.7222(3) 0.6434(2) 0.0389(10) Uani d . 1 . .
H H20 0.9117 0.7033 0.6835 0.047 Uiso calc R 1 . .
C C21 0.8452(3) 0.7411(2) 0.5985(2) 0.0329(9) Uani d . 1 . .
H H21 0.7635 0.7358 0.6087 0.039 Uiso calc R 1 . .
C C22 0.7704(3) 0.9056(2) 0.4965(2) 0.0312(9) Uani d . 1 . .
C C23 0.8647(3) 0.9581(3) 0.5366(2) 0.0403(10) Uani d . 1 . .
H H23 0.9298 0.9327 0.5545 0.048 Uiso calc R 1 . .
C C24 0.8653(4) 1.0487(3) 0.5513(3) 0.0512(12) Uani d . 1 . .
H H24 0.9314 1.0838 0.5783 0.061 Uiso calc R 1 . .
C C25 0.7734(4) 1.0862(3) 0.5275(3) 0.0564(13) Uani d . 1 . .
H H25 0.7741 1.1477 0.5384 0.068 Uiso calc R 1 . .
C C26 0.6797(5) 1.0362(3) 0.4877(3) 0.0626(15) Uani d . 1 . .
H H26 0.6152 1.0630 0.4706 0.075 Uiso calc R 1 . .
C C27 0.6769(4) 0.9461(3) 0.4717(3) 0.0546(13) Uani d . 1 . .
H H27 0.6107 0.9120 0.4437 0.066 Uiso calc R 1 . .
C C28 0.7948(3) 0.8687(3) 0.2999(2) 0.0340(9) Uani d . 1 . .
C C29 0.8049(3) 0.9435(3) 0.2768(2) 0.0352(10) Uani d . 1 . .
C C30 0.7032(4) 0.9777(3) 0.2551(3) 0.0586(14) Uani d . 1 . .
H H30 0.6270 0.9522 0.2571 0.070 Uiso calc R 1 . .
C C31 0.7110(5) 1.0477(3) 0.2310(3) 0.0637(15) Uani d . 1 . .
H H31 0.6405 1.0703 0.2159 0.076 Uiso calc R 1 . .
C C32 0.8192(5) 1.0851(3) 0.2286(3) 0.0668(15) Uani d . 1 . .
H H32 0.8241 1.1340 0.2119 0.080 Uiso calc R 1 . .
C C33 0.9201(5) 1.0533(3) 0.2497(3) 0.0781(17) Uani d . 1 . .
H H33 0.9955 1.0797 0.2475 0.094 Uiso calc R 1 . .
C C34 0.9145(4) 0.9819(3) 0.2750(3) 0.0575(13) Uani d . 1 . .
H H34 0.9853 0.9602 0.2906 0.069 Uiso calc R 1 . .
C C35 0.6565(3) 0.6144(3) 0.6709(2) 0.0355(10) Uani d . 1 . .
H H35 0.5964 0.6553 0.6717 0.043 Uiso calc R 1 . .
C C36 0.6849(4) 0.5451(3) 0.6086(2) 0.0480(11) Uani d . 1 . .
H H36 0.6500 0.5302 0.5595 0.058 Uiso calc R 1 . .
C C37 0.7734(4) 0.5024(3) 0.6324(2) 0.0459(11) Uani d . 1 . .
H H37 0.8112 0.4513 0.6024 0.055 Uiso calc R 1 . .
C C38 1.0176(3) 0.7460(3) 0.8471(2) 0.0349(10) Uani d . 1 . .
H H38 1.0124 0.8069 0.8727 0.042 Uiso calc R 1 . .
C C39 1.1234(3) 0.7041(3) 0.8214(2) 0.0413(11) Uani d . 1 . .
H H39 1.2015 0.7294 0.8256 0.050 Uiso calc R 1 . .
C C40 1.0891(3) 0.6182(3) 0.7887(2) 0.0397(11) Uani d . 1 . .
H H40 1.1411 0.5719 0.7657 0.048 Uiso calc R 1 . .
C C41 0.6899(3) 0.5506(2) 0.9147(2) 0.0310(9) Uani d . 1 . .
H H41 0.6315 0.5807 0.9483 0.037 Uiso calc R 1 . .
C C42 0.7323(3) 0.4688(3) 0.9094(2) 0.0378(10) Uani d . 1 . .
H H42 0.7111 0.4338 0.9384 0.045 Uiso calc R 1 . .
C C43 0.8113(3) 0.4499(3) 0.8530(2) 0.0370(10) Uani d . 1 . .
H H43 0.8548 0.3977 0.8353 0.044 Uiso calc R 1 . .
C C44 0.6426(3) 0.7564(2) 1.0298(2) 0.0268(8) Uani d . 1 . .
C C45 0.5213(3) 0.7460(3) 1.0065(2) 0.0384(10) Uani d . 1 . .
H H45 0.4959 0.7569 0.9623 0.046 Uiso calc R 1 . .
C C46 0.4381(3) 0.7198(3) 1.0481(2) 0.0469(12) Uani d . 1 . .
H H46 0.3563 0.7118 1.0316 0.056 Uiso calc R 1 . .
C C47 0.4734(4) 0.7054(3) 1.1133(2) 0.0436(11) Uani d . 1 . .
H H47 0.4164 0.6872 1.1414 0.052 Uiso calc R 1 . .
C C48 0.5904(3) 0.7175(3) 1.1369(2) 0.0416(11) Uani d . 1 . .
H H48 0.6148 0.7084 1.1821 0.050 Uiso calc R 1 . .
C C49 0.6745(3) 0.7428(3) 1.0960(2) 0.0352(10) Uani d . 1 . .
H H49 0.7557 0.7510 1.1136 0.042 Uiso calc R 1 . .
C C50 0.8942(3) 0.7713(2) 1.0188(2) 0.0282(9) Uani d . 1 . .
C C51 0.9526(3) 0.6919(2) 0.9966(2) 0.0313(9) Uani d . 1 . .
H H51 0.9222 0.6448 0.9546 0.038 Uiso calc R 1 . .
C C52 1.0545(3) 0.6817(3) 1.0357(2) 0.0394(10) Uani d . 1 . .
H H52 1.0936 0.6274 1.0203 0.047 Uiso calc R 1 . .
C C53 1.1003(3) 0.7491(3) 1.0967(2) 0.0434(11) Uani d . 1 . .
H H53 1.1707 0.7417 1.1231 0.052 Uiso calc R 1 . .
C C54 1.0427(4) 0.8275(3) 1.1190(2) 0.0483(12) Uani d . 1 . .
H H54 1.0734 0.8743 1.1611 0.058 Uiso calc R 1 . .
C C55 0.9406(3) 0.8385(3) 1.0806(2) 0.0381(10) Uani d . 1 . .
H H55 0.9016 0.8928 1.0967 0.046 Uiso calc R 1 . .
C C56 0.7436(3) 0.8994(2) 0.9921(2) 0.0271(8) Uani d . 1 . .
C C57 0.6509(4) 0.9475(3) 1.0291(2) 0.0450(11) Uani d . 1 . .
H H57 0.5875 0.9187 1.0443 0.054 Uiso calc R 1 . .
C C58 0.6477(4) 1.0375(3) 1.0450(3) 0.0584(14) Uani d . 1 . .
H H58 0.5831 1.0693 1.0715 0.070 Uiso calc R 1 . .
C C59 0.7375(4) 1.0806(3) 1.0225(2) 0.0468(11) Uani d . 1 . .
H H59 0.7353 1.1419 1.0329 0.056 Uiso calc R 1 . .
C C60 0.8305(4) 1.0334(3) 0.9845(3) 0.0518(13) Uani d . 1 . .
H H60 0.8935 1.0621 0.9688 0.062 Uiso calc R 1 . .
C C61 0.8321(3) 0.9440(3) 0.9694(3) 0.0441(11) Uani d . 1 . .
H H61 0.8962 0.9121 0.9425 0.053 Uiso calc R 1 . .
C C62 0.7215(3) 0.8628(3) 0.7954(2) 0.0313(9) Uani d . 1 . .
C C63 0.6984(3) 0.9433(3) 0.7822(2) 0.0338(9) Uani d . 1 . .
C C64 0.6199(4) 0.9992(3) 0.8289(3) 0.0504(12) Uani d . 1 . .
H H64 0.5836 0.9836 0.8673 0.060 Uiso calc R 1 . .
C C65 0.5950(4) 1.0775(3) 0.8194(3) 0.0603(14) Uani d . 1 . .
H H65 0.5392 1.1152 0.8502 0.072 Uiso calc R 1 . .
C C66 0.6503(4) 1.1015(3) 0.7655(3) 0.0512(12) Uani d . 1 . .
H H66 0.6338 1.1562 0.7598 0.061 Uiso calc R 1 . .
C C67 0.7275(4) 1.0481(3) 0.7207(2) 0.0464(11) Uani d . 1 . .
H H67 0.7644 1.0650 0.6832 0.056 Uiso calc R 1 . .
C C68 0.7543(4) 0.9678(3) 0.7286(2) 0.0434(11) Uani d . 1 . .
H H68 0.8102 0.9307 0.6974 0.052 Uiso calc R 1 . .
N N1 0.7875(3) 0.6218(2) 0.23571(17) 0.0298(7) Uani d . 1 . .
N N2 0.7132(3) 0.5507(2) 0.20954(18) 0.0345(8) Uani d . 1 . .
N N3 0.7748(3) 0.5870(2) 0.37157(17) 0.0307(8) Uani d . 1 . .
N N4 0.6987(3) 0.5207(2) 0.32976(18) 0.0361(8) Uani d . 1 . .
N N5 0.5921(2) 0.6903(2) 0.32828(17) 0.0295(7) Uani d . 1 . .
N N6 0.5438(3) 0.6089(2) 0.29169(18) 0.0356(8) Uani d . 1 . .
N N7 0.7850(2) 0.8086(2) 0.31847(17) 0.0285(7) Uani d . 1 . .
N N8 0.9664(3) 0.7047(2) 0.35704(19) 0.0387(9) Uani d . 1 . .
N N9 1.0281(3) 0.7336(2) 0.3220(2) 0.0391(8) Uani d . 1 . .
N N10 1.0951(3) 0.7611(3) 0.2875(2) 0.0607(11) Uani d . 1 . .
N N11 0.7258(2) 0.6156(2) 0.73002(17) 0.0291(7) Uani d . 1 . .
N N12 0.7979(3) 0.5453(2) 0.70548(18) 0.0324(8) Uani d . 1 . .
N N13 0.9242(2) 0.6894(2) 0.83116(17) 0.0279(7) Uani d . 1 . .
N N14 0.9701(2) 0.6093(2) 0.79404(17) 0.0300(7) Uani d . 1 . .
N N15 0.7429(2) 0.58089(19) 0.86601(16) 0.0270(7) Uani d . 1 . .
N N16 0.8175(2) 0.5169(2) 0.82667(18) 0.0307(7) Uani d . 1 . .
N N17 0.7334(2) 0.8024(2) 0.81263(17) 0.0288(7) Uani d . 1 . .
N N18 0.5513(3) 0.6914(2) 0.83975(18) 0.0355(8) Uani d . 1 . .
N N19 0.4879(3) 0.7312(2) 0.81356(19) 0.0370(8) Uani d . 1 . .
N N20 0.4184(3) 0.7681(3) 0.7884(3) 0.0688(13) Uani d . 1 . .
P P1 0.76176(8) 0.78578(6) 0.47329(5) 0.0251(2) Uani d . 1 . .
P P2 0.75346(8) 0.78065(6) 0.96896(5) 0.0242(2) Uani d . 1 . .
Ru Ru1 0.77697(2) 0.703233(19) 0.348879(17) 0.02482(9) Uani d . 1 . .
Ru Ru2 0.73983(2) 0.697064(19) 0.842995(16) 0.02291(9) Uani d . 1 . .
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'
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'
B B 0.0013 0.0007 '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
N6 B1 N2 . . 107.2(3) ?
N6 B1 N4 . . 107.9(3) ?
N2 B1 N4 . . 107.3(3) ?
N6 B1 H1' . . 111.4 ?
N2 B1 H1' . . 111.4 ?
N4 B1 H1' . . 111.4 ?
N14 B2 N16 . . 108.1(3) ?
N14 B2 N12 . . 107.9(3) ?
N16 B2 N12 . . 108.1(3) ?
N14 B2 H2' . . 110.9 ?
N16 B2 H2' . . 110.9 ?
N12 B2 H2' . . 110.9 ?
N1 C1 C2 . . 110.0(4) ?
N1 C1 H1 . . 125.0 ?
C2 C1 H1 . . 125.0 ?
C3 C2 C1 . . 104.7(4) ?
C3 C2 H2 . . 127.7 ?
C1 C2 H2 . . 127.7 ?
N2 C3 C2 . . 108.6(4) ?
N2 C3 H3 . . 125.7 ?
C2 C3 H3 . . 125.7 ?
N3 C4 C5 . . 110.0(4) ?
N3 C4 H4 . . 125.0 ?
C5 C4 H4 . . 125.0 ?
C6 C5 C4 . . 106.2(4) ?
C6 C5 H5 . . 126.9 ?
C4 C5 H5 . . 126.9 ?
N4 C6 C5 . . 108.0(4) ?
N4 C6 H6 . . 126.0 ?
C5 C6 H6 . . 126.0 ?
N5 C7 C8 . . 110.7(4) ?
N5 C7 H7 . . 124.7 ?
C8 C7 H7 . . 124.7 ?
C9 C8 C7 . . 105.4(4) ?
C9 C8 H8 . . 127.3 ?
C7 C8 H8 . . 127.3 ?
N6 C9 C8 . . 108.2(4) ?
N6 C9 H9 . . 125.9 ?
C8 C9 H9 . . 125.9 ?
C15 C10 C11 . . 118.7(3) ?
C15 C10 P1 . . 119.9(3) ?
C11 C10 P1 . . 121.1(3) ?
C12 C11 C10 . . 120.6(4) ?
C12 C11 H11 . . 119.7 ?
C10 C11 H11 . . 119.7 ?
C13 C12 C11 . . 120.1(4) ?
C13 C12 H12 . . 119.9 ?
C11 C12 H12 . . 119.9 ?
C14 C13 C12 . . 120.0(4) ?
C14 C13 H13 . . 120.0 ?
C12 C13 H13 . . 120.0 ?
C13 C14 C15 . . 120.5(4) ?
C13 C14 H14 . . 119.8 ?
C15 C14 H14 . . 119.8 ?
C10 C15 C14 . . 120.1(4) ?
C10 C15 H15 . . 119.9 ?
C14 C15 H15 . . 119.9 ?
C17 C16 C21 . . 117.8(3) ?
C17 C16 P1 . . 119.3(3) ?
C21 C16 P1 . . 122.8(3) ?
C18 C17 C16 . . 120.9(4) ?
C18 C17 H17 . . 119.6 ?
C16 C17 H17 . . 119.6 ?
C19 C18 C17 . . 120.3(4) ?
C19 C18 H18 . . 119.8 ?
C17 C18 H18 . . 119.8 ?
C20 C19 C18 . . 119.5(3) ?
C20 C19 H19 . . 120.2 ?
C18 C19 H19 . . 120.2 ?
C19 C20 C21 . . 120.7(4) ?
C19 C20 H20 . . 119.7 ?
C21 C20 H20 . . 119.7 ?
C20 C21 C16 . . 120.8(3) ?
C20 C21 H21 . . 119.6 ?
C16 C21 H21 . . 119.6 ?
C23 C22 C27 . . 117.5(4) ?
C23 C22 P1 . . 124.0(3) ?
C27 C22 P1 . . 118.5(3) ?
C22 C23 C24 . . 120.6(4) ?
C22 C23 H23 . . 119.7 ?
C24 C23 H23 . . 119.7 ?
C25 C24 C23 . . 120.7(5) ?
C25 C24 H24 . . 119.6 ?
C23 C24 H24 . . 119.6 ?
C24 C25 C26 . . 119.9(5) ?
C24 C25 H25 . . 120.1 ?
C26 C25 H25 . . 120.1 ?
C25 C26 C27 . . 120.7(4) ?
C25 C26 H26 . . 119.6 ?
C27 C26 H26 . . 119.6 ?
C26 C27 C22 . . 120.5(5) ?
C26 C27 H27 . . 119.8 ?
C22 C27 H27 . . 119.8 ?
N7 C28 C29 . . 179.0(4) ?
C34 C29 C30 . . 119.1(4) ?
C34 C29 C28 . . 121.1(4) ?
C30 C29 C28 . . 119.7(4) ?
C31 C30 C29 . . 120.8(4) ?
C31 C30 H30 . . 119.6 ?
C29 C30 H30 . . 119.6 ?
C32 C31 C30 . . 120.1(5) ?
C32 C31 H31 . . 119.9 ?
C30 C31 H31 . . 119.9 ?
C33 C32 C31 . . 120.4(5) ?
C33 C32 H32 . . 119.8 ?
C31 C32 H32 . . 119.8 ?
C32 C33 C34 . . 120.6(5) ?
C32 C33 H33 . . 119.7 ?
C34 C33 H33 . . 119.7 ?
C29 C34 C33 . . 119.0(4) ?
C29 C34 H34 . . 120.5 ?
C33 C34 H34 . . 120.5 ?
N11 C35 C36 . . 110.3(4) ?
N11 C35 H35 . . 124.9 ?
C36 C35 H35 . . 124.9 ?
C37 C36 C35 . . 105.7(4) ?
C37 C36 H36 . . 127.2 ?
C35 C36 H36 . . 127.2 ?
N12 C37 C36 . . 108.2(4) ?
N12 C37 H37 . . 125.9 ?
C36 C37 H37 . . 125.9 ?
N13 C38 C39 . . 111.4(4) ?
N13 C38 H38 . . 124.3 ?
C39 C38 H38 . . 124.3 ?
C40 C39 C38 . . 104.2(3) ?
C40 C39 H39 . . 127.9 ?
C38 C39 H39 . . 127.9 ?
N14 C40 C39 . . 109.4(3) ?
N14 C40 H40 . . 125.3 ?
C39 C40 H40 . . 125.3 ?
N15 C41 C42 . . 110.5(3) ?
N15 C41 H41 . . 124.8 ?
C42 C41 H41 . . 124.8 ?
C43 C42 C41 . . 104.9(3) ?
C43 C42 H42 . . 127.5 ?
C41 C42 H42 . . 127.5 ?
N16 C43 C42 . . 109.2(3) ?
N16 C43 H43 . . 125.4 ?
C42 C43 H43 . . 125.4 ?
C49 C44 C45 . . 117.8(3) ?
C49 C44 P2 . . 122.8(3) ?
C45 C44 P2 . . 119.3(3) ?
C46 C45 C44 . . 120.1(4) ?
C46 C45 H45 . . 119.9 ?
C44 C45 H45 . . 119.9 ?
C47 C46 C45 . . 120.5(4) ?
C47 C46 H46 . . 119.7 ?
C45 C46 H46 . . 119.7 ?
C48 C47 C46 . . 119.4(4) ?
C48 C47 H47 . . 120.3 ?
C46 C47 H47 . . 120.3 ?
C47 C48 C49 . . 120.8(4) ?
C47 C48 H48 . . 119.6 ?
C49 C48 H48 . . 119.6 ?
C48 C49 C44 . . 121.3(4) ?
C48 C49 H49 . . 119.3 ?
C44 C49 H49 . . 119.3 ?
C55 C50 C51 . . 118.4(3) ?
C55 C50 P2 . . 122.5(3) ?
C51 C50 P2 . . 119.0(3) ?
C52 C51 C50 . . 120.1(4) ?
C52 C51 H51 . . 120.0 ?
C50 C51 H51 . . 120.0 ?
C51 C52 C53 . . 121.0(4) ?
C51 C52 H52 . . 119.5 ?
C53 C52 H52 . . 119.5 ?
C54 C53 C52 . . 119.2(4) ?
C54 C53 H53 . . 120.4 ?
C52 C53 H53 . . 120.4 ?
C53 C54 C55 . . 120.4(4) ?
C53 C54 H54 . . 119.8 ?
C55 C54 H54 . . 119.8 ?
C54 C55 C50 . . 120.9(4) ?
C54 C55 H55 . . 119.5 ?
C50 C55 H55 . . 119.5 ?
C57 C56 C61 . . 117.0(3) ?
C57 C56 P2 . . 124.0(3) ?
C61 C56 P2 . . 119.0(3) ?
C56 C57 C58 . . 121.6(4) ?
C56 C57 H57 . . 119.2 ?
C58 C57 H57 . . 119.2 ?
C59 C58 C57 . . 120.3(4) ?
C59 C58 H58 . . 119.8 ?
C57 C58 H58 . . 119.8 ?
C58 C59 C60 . . 118.9(4) ?
C58 C59 H59 . . 120.6 ?
C60 C59 H59 . . 120.6 ?
C59 C60 C61 . . 119.8(4) ?
C59 C60 H60 . . 120.1 ?
C61 C60 H60 . . 120.1 ?
C56 C61 C60 . . 122.3(4) ?
C56 C61 H61 . . 118.9 ?
C60 C61 H61 . . 118.9 ?
N17 C62 C63 . . 172.8(4) ?
C68 C63 C64 . . 119.9(4) ?
C68 C63 C62 . . 123.1(4) ?
C64 C63 C62 . . 116.9(3) ?
C65 C64 C63 . . 119.6(4) ?
C65 C64 H64 . . 120.2 ?
C63 C64 H64 . . 120.2 ?
C64 C65 C66 . . 120.3(4) ?
C64 C65 H65 . . 119.8 ?
C66 C65 H65 . . 119.8 ?
C67 C66 C65 . . 120.3(4) ?
C67 C66 H66 . . 119.9 ?
C65 C66 H66 . . 119.9 ?
C66 C67 C68 . . 120.8(4) ?
C66 C67 H67 . . 119.6 ?
C68 C67 H67 . . 119.6 ?
C63 C68 C67 . . 119.0(4) ?
C63 C68 H68 . . 120.5 ?
C67 C68 H68 . . 120.5 ?
C1 N1 N2 . . 107.3(3) ?
C1 N1 Ru1 . . 134.2(3) ?
N2 N1 Ru1 . . 118.6(2) ?
C3 N2 N1 . . 109.4(3) ?
C3 N2 B1 . . 130.5(4) ?
N1 N2 B1 . . 120.1(3) ?
C4 N3 N4 . . 106.4(3) ?
C4 N3 Ru1 . . 135.1(3) ?
N4 N3 Ru1 . . 118.5(2) ?
C6 N4 N3 . . 109.4(3) ?
C6 N4 B1 . . 129.8(4) ?
N3 N4 B1 . . 120.6(3) ?
C7 N5 N6 . . 105.8(3) ?
C7 N5 Ru1 . . 136.0(3) ?
N6 N5 Ru1 . . 118.2(2) ?
C9 N6 N5 . . 109.9(3) ?
C9 N6 B1 . . 128.8(4) ?
N5 N6 B1 . . 121.0(3) ?
C28 N7 Ru1 . . 176.9(3) ?
N9 N8 Ru1 . . 123.8(3) ?
N8 N9 N10 . . 176.8(4) ?
C35 N11 N12 . . 106.1(3) ?
C35 N11 Ru2 . . 134.2(3) ?
N12 N11 Ru2 . . 119.7(2) ?
C37 N12 N11 . . 109.7(3) ?
C37 N12 B2 . . 131.9(3) ?
N11 N12 B2 . . 118.4(3) ?
C38 N13 N14 . . 105.5(3) ?
C38 N13 Ru2 . . 136.3(3) ?
N14 N13 Ru2 . . 118.0(2) ?
C40 N14 N13 . . 109.4(3) ?
C40 N14 B2 . . 129.6(3) ?
N13 N14 B2 . . 120.9(3) ?
C41 N15 N16 . . 106.4(3) ?
C41 N15 Ru2 . . 135.1(3) ?
N16 N15 Ru2 . . 118.5(2) ?
C43 N16 N15 . . 109.0(3) ?
C43 N16 B2 . . 130.8(3) ?
N15 N16 B2 . . 120.2(3) ?
C62 N17 Ru2 . . 175.3(3) ?
N19 N18 Ru2 . . 125.9(3) ?
N20 N19 N18 . . 175.7(4) ?
C10 P1 C16 . . 101.27(15) ?
C10 P1 C22 . . 101.87(16) ?
C16 P1 C22 . . 102.37(17) ?
C10 P1 Ru1 . . 116.14(13) ?
C16 P1 Ru1 . . 116.39(11) ?
C22 P1 Ru1 . . 116.42(12) ?
C56 P2 C50 . . 102.06(17) ?
C56 P2 C44 . . 102.77(16) ?
C50 P2 C44 . . 100.64(16) ?
C56 P2 Ru2 . . 116.66(12) ?
C50 P2 Ru2 . . 115.27(12) ?
C44 P2 Ru2 . . 117.02(13) ?
N7 Ru1 N3 . . 174.90(12) ?
N7 Ru1 N5 . . 91.69(11) ?
N3 Ru1 N5 . . 89.56(12) ?
N7 Ru1 N8 . . 89.40(12) ?
N3 Ru1 N8 . . 88.78(12) ?
N5 Ru1 N8 . . 173.12(13) ?
N7 Ru1 N1 . . 90.41(12) ?
N3 Ru1 N1 . . 84.76(12) ?
N5 Ru1 N1 . . 85.30(12) ?
N8 Ru1 N1 . . 87.90(12) ?
N7 Ru1 P1 . . 92.34(9) ?
N3 Ru1 P1 . . 92.52(9) ?
N5 Ru1 P1 . . 93.70(9) ?
N8 Ru1 P1 . . 93.05(10) ?
N1 Ru1 P1 . . 177.11(9) ?
N17 Ru2 N15 . . 175.44(12) ?
N17 Ru2 N13 . . 91.90(11) ?
N15 Ru2 N13 . . 88.56(11) ?
N17 Ru2 N18 . . 89.20(12) ?
N15 Ru2 N18 . . 89.72(11) ?
N13 Ru2 N18 . . 171.90(13) ?
N17 Ru2 N11 . . 90.68(12) ?
N15 Ru2 N11 . . 84.83(11) ?
N13 Ru2 N11 . . 85.80(11) ?
N18 Ru2 N11 . . 86.16(12) ?
N17 Ru2 P2 . . 92.09(9) ?
N15 Ru2 P2 . . 92.39(9) ?
N13 Ru2 P2 . . 94.69(9) ?
N18 Ru2 P2 . . 93.29(9) ?
N11 Ru2 P2 . . 177.17(8) ?
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
B1 N6 . 1.539(5) ?
B1 N2 . 1.548(5) ?
B1 N4 . 1.555(5) ?
B1 H1' . 1.0000 ?
B2 N14 . 1.528(5) ?
B2 N16 . 1.542(5) ?
B2 N12 . 1.545(5) ?
B2 H2' . 1.0000 ?
C1 N1 . 1.339(4) ?
C1 C2 . 1.392(6) ?
C1 H1 . 0.9500 ?
C2 C3 . 1.386(6) ?
C2 H2 . 0.9500 ?
C3 N2 . 1.345(5) ?
C3 H3 . 0.9500 ?
C4 N3 . 1.341(4) ?
C4 C5 . 1.379(6) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.366(6) ?
C5 H5 . 0.9500 ?
C6 N4 . 1.352(4) ?
C6 H6 . 0.9500 ?
C7 N5 . 1.338(4) ?
C7 C8 . 1.389(5) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.364(6) ?
C8 H8 . 0.9500 ?
C9 N6 . 1.350(4) ?
C9 H9 . 0.9500 ?
C10 C15 . 1.383(5) ?
C10 C11 . 1.391(5) ?
C10 P1 . 1.840(3) ?
C11 C12 . 1.391(5) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.372(6) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.368(6) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.399(5) ?
C14 H14 . 0.9500 ?
C15 H15 . 0.9500 ?
C16 C17 . 1.392(5) ?
C16 C21 . 1.389(5) ?
C16 P1 . 1.842(3) ?
C17 C18 . 1.383(5) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.378(5) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.361(5) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.387(5) ?
C20 H20 . 0.9500 ?
C21 H21 . 0.9500 ?
C22 C23 . 1.380(5) ?
C22 C27 . 1.396(5) ?
C22 P1 . 1.848(4) ?
C23 C24 . 1.404(5) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.345(6) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.358(7) ?
C25 H25 . 0.9500 ?
C26 C27 . 1.392(6) ?
C26 H26 . 0.9500 ?
C27 H27 . 0.9500 ?
C28 N7 . 1.150(4) ?
C28 C29 . 1.429(5) ?
C29 C34 . 1.374(5) ?
C29 C30 . 1.384(5) ?
C30 C31 . 1.364(6) ?
C30 H30 . 0.9500 ?
C31 C32 . 1.356(7) ?
C31 H31 . 0.9500 ?
C32 C33 . 1.353(7) ?
C32 H32 . 0.9500 ?
C33 C34 . 1.398(6) ?
C33 H33 . 0.9500 ?
C34 H34 . 0.9500 ?
C35 N11 . 1.337(4) ?
C35 C36 . 1.383(5) ?
C35 H35 . 0.9500 ?
C36 C37 . 1.366(6) ?
C36 H36 . 0.9500 ?
C37 N12 . 1.345(5) ?
C37 H37 . 0.9500 ?
C38 N13 . 1.339(5) ?
C38 C39 . 1.394(5) ?
C38 H38 . 0.9500 ?
C39 C40 . 1.368(6) ?
C39 H39 . 0.9500 ?
C40 N14 . 1.349(4) ?
C40 H40 . 0.9500 ?
C41 N15 . 1.336(4) ?
C41 C42 . 1.390(5) ?
C41 H41 . 0.9500 ?
C42 C43 . 1.368(5) ?
C42 H42 . 0.9500 ?
C43 N16 . 1.344(4) ?
C43 H43 . 0.9500 ?
C44 C49 . 1.384(5) ?
C44 C45 . 1.404(5) ?
C44 P2 . 1.849(3) ?
C45 C46 . 1.391(5) ?
C45 H45 . 0.9500 ?
C46 C47 . 1.382(6) ?
C46 H46 . 0.9500 ?
C47 C48 . 1.360(6) ?
C47 H47 . 0.9500 ?
C48 C49 . 1.382(5) ?
C48 H48 . 0.9500 ?
C49 H49 . 0.9500 ?
C50 C55 . 1.387(5) ?
C50 C51 . 1.396(5) ?
C50 P2 . 1.845(3) ?
C51 C52 . 1.382(5) ?
C51 H51 . 0.9500 ?
C52 C53 . 1.378(6) ?
C52 H52 . 0.9500 ?
C53 C54 . 1.378(5) ?
C53 H53 . 0.9500 ?
C54 C55 . 1.381(5) ?
C54 H54 . 0.9500 ?
C55 H55 . 0.9500 ?
C56 C57 . 1.373(5) ?
C56 C61 . 1.381(5) ?
C56 P2 . 1.837(4) ?
C57 C58 . 1.392(5) ?
C57 H57 . 0.9500 ?
C58 C59 . 1.376(6) ?
C58 H58 . 0.9500 ?
C59 C60 . 1.376(5) ?
C59 H59 . 0.9500 ?
C60 C61 . 1.385(5) ?
C60 H60 . 0.9500 ?
C61 H61 . 0.9500 ?
C62 N17 . 1.143(4) ?
C62 C63 . 1.438(5) ?
C63 C68 . 1.376(5) ?
C63 C64 . 1.385(5) ?
C64 C65 . 1.376(5) ?
C64 H64 . 0.9500 ?
C65 C66 . 1.374(6) ?
C65 H65 . 0.9500 ?
C66 C67 . 1.341(6) ?
C66 H66 . 0.9500 ?
C67 C68 . 1.398(5) ?
C67 H67 . 0.9500 ?
C68 H68 . 0.9500 ?
N1 N2 . 1.355(4) ?
N3 N4 . 1.368(4) ?
N5 N6 . 1.366(4) ?
N8 N9 . 1.172(4) ?
N9 N10 . 1.188(4) ?
N11 N12 . 1.367(4) ?
N13 N14 . 1.373(4) ?
N15 N16 . 1.372(4) ?
N18 N19 . 1.173(4) ?
N19 N20 . 1.172(4) ?
Ru1 N1 . 2.122(3) y
Ru1 N3 . 2.075(3) y
Ru1 N5 . 2.086(3) y
Ru1 N7 . 1.984(3) y
Ru1 N8 . 2.119(3) y
Ru1 P1 . 2.3068(11) y
Ru2 N11 . 2.109(3) y
Ru2 N13 . 2.083(3) y
Ru2 N15 . 2.077(3) y
Ru2 N17 . 1.983(3) y
Ru2 N18 . 2.108(3) y
Ru2 P2 . 2.3204(10) y
