#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:37:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179854 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/50/7015093.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_7015093
loop_
_publ_author_name
'Lo, Yih-Hsing'
'Chen, Han-Gung'
'Kuo, Ting Shen'
_publ_section_title
;
 Proton-induced reactivities of ruthenium azido complexes: the first
 example of boron-carbon bond formation by methylene insertion into a
 B-H bond.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2711
_journal_page_last               2715
_journal_paper_doi               10.1039/c0dt01091j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C35 H33 B I N8 P Ru'
_chemical_formula_sum            'C35 H33 B I N8 P Ru'
_chemical_formula_weight         835.44
_chemical_name_systematic
;
?
;
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   26.1429(5)
_cell_length_b                   26.1429(5)
_cell_length_c                   31.4567(9)
_cell_measurement_reflns_used    35382
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      2.037
_cell_volume                     18618.8(7)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'HKL Denzo and Scalepack'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0709
_diffrn_reflns_av_sigmaI/netI    0.0751
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            17376
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    1.196
_exptl_absorpt_correction_T_max  0.7888
_exptl_absorpt_correction_T_min  0.6986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS
;
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7488
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.939
_refine_diff_density_min         -1.794
_refine_diff_density_rms         0.250
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6893
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0657
_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)+(0.1293P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1768
_refine_ls_wR_factor_ref         0.1921
_reflns_number_gt                5525
_reflns_number_total             6893
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01091j.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               7015093
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'-y, -x, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'-y+2/3, -x+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
'-y+1/3, -x+2/3, z+7/6'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8464(5) 0.9538(5) 0.0158(4) 0.044(3) Uani 1 1 d . . .
H1 H 0.8348 0.9345 -0.0110 0.053 Uiso 1 1 calc R . .
C2 C 0.8953(5) 0.9612(6) 0.0402(3) 0.049(3) Uani 1 1 d . . .
H2 H 0.9237 0.9500 0.0333 0.059 Uiso 1 1 calc R . .
C3 C 0.8916(6) 0.9877(6) 0.0750(4) 0.055(3) Uani 1 1 d . . .
H3 H 0.9177 0.9974 0.0985 0.067 Uiso 1 1 calc R . .
C4 C 0.6673(4) 0.9167(5) 0.1043(3) 0.038(2) Uani 1 1 d . . .
H4 H 0.6313 0.8935 0.0894 0.045 Uiso 1 1 calc R . .
C5 C 0.6737(6) 0.9155(5) 0.1472(4) 0.053(3) Uani 1 1 d . . .
H5 H 0.6442 0.8923 0.1675 0.064 Uiso 1 1 calc R . .
C6 C 0.7355(7) 0.9576(7) 0.1551(4) 0.062(4) Uani 1 1 d . . .
H6 H 0.7547 0.9678 0.1820 0.074 Uiso 1 1 calc R . .
C7 C 0.7842(6) 1.1190(5) 0.0410(3) 0.049(3) Uani 1 1 d . . .
H7 H 0.7636 1.1248 0.0183 0.058 Uiso 1 1 calc R . .
C8 C 0.8179(6) 1.1605(5) 0.0716(4) 0.052(3) Uani 1 1 d . . .
H8 H 0.8248 1.1997 0.0739 0.063 Uiso 1 1 calc R . .
C9 C 0.8388(5) 1.1339(5) 0.0975(3) 0.056(3) Uani 1 1 d . . .
H9 H 0.8640 1.1519 0.1212 0.068 Uiso 1 1 calc R . .
C10 C 0.6776(5) 0.8512(6) -0.0089(3) 0.043(3) Uani 1 1 d . . .
C11 C 0.6424(6) 0.7887(5) -0.0197(3) 0.047(3) Uani 1 1 d . . .
C12 C 0.6611(6) 0.7489(6) -0.0084(4) 0.053(3) Uani 1 1 d . . .
H12 H 0.6977 0.7620 0.0056 0.063 Uiso 1 1 calc R . .
C13 C 0.6259(7) 0.6922(5) -0.0178(4) 0.065(4) Uani 1 1 d . . .
H13 H 0.6391 0.6653 -0.0110 0.078 Uiso 1 1 calc R . .
C14 C 0.5703(6) 0.6698(6) -0.0371(4) 0.057(3) Uani 1 1 d . . .
H14 H 0.5452 0.6288 -0.0426 0.068 Uiso 1 1 calc R . .
C15 C 0.5554(6) 0.7099(7) -0.0473(4) 0.072(4) Uani 1 1 d . . .
H15 H 0.5186 0.6961 -0.0612 0.086 Uiso 1 1 calc R . .
C16 C 0.5877(5) 0.7688(5) -0.0397(4) 0.050(3) Uani 1 1 d . . .
H16 H 0.5741 0.7950 -0.0475 0.061 Uiso 1 1 calc R . .
C17 C 0.8543(4) 1.0713(4) -0.0533(3) 0.035(2) Uani 1 1 d . . .
C18 C 0.8755(5) 1.0864(5) -0.0955(3) 0.043(3) Uani 1 1 d . . .
H18 H 0.8497 1.0696 -0.1191 0.052 Uiso 1 1 calc R . .
C19 C 0.9362(6) 1.1273(6) -0.1016(3) 0.052(3) Uani 1 1 d . . .
H19 H 0.9509 1.1382 -0.1297 0.062 Uiso 1 1 calc R . .
C20 C 0.9751(5) 1.1521(6) -0.0679(4) 0.058(3) Uani 1 1 d . . .
H20 H 1.0153 1.1808 -0.0729 0.069 Uiso 1 1 calc R . .
C21 C 0.9547(5) 1.1346(5) -0.0266(4) 0.047(3) Uani 1 1 d . . .
H21 H 0.9813 1.1485 -0.0032 0.057 Uiso 1 1 calc R . .
C22 C 0.8934(5) 1.0954(5) -0.0201(3) 0.041(2) Uani 1 1 d . . .
H22 H 0.8789 1.0855 0.0081 0.049 Uiso 1 1 calc R . .
C23 C 0.7457(4) 1.0653(4) -0.0652(3) 0.031(2) Uani 1 1 d . . .
C24 C 0.6833(5) 1.0418(6) -0.0742(3) 0.049(3) Uani 1 1 d . . .
H24 H 0.6570 1.0003 -0.0730 0.059 Uiso 1 1 calc R . .
C25 C 0.6616(5) 1.0789(6) -0.0845(4) 0.049(3) Uani 1 1 d . . .
H25 H 0.6207 1.0628 -0.0901 0.059 Uiso 1 1 calc R . .
C27 C 0.6984(6) 1.1380(6) -0.0865(4) 0.053(3) Uani 1 1 d . . .
H27 H 0.6832 1.1630 -0.0939 0.063 Uiso 1 1 calc R . .
C28 C 0.7564(5) 1.1618(5) -0.0780(3) 0.046(3) Uani 1 1 d . . .
H28 H 0.7816 1.2034 -0.0788 0.055 Uiso 1 1 calc R . .
C29 C 0.7783(5) 1.1273(5) -0.0686(3) 0.036(2) Uani 1 1 d . . .
H29 H 0.8196 1.1460 -0.0636 0.044 Uiso 1 1 calc R . .
C30 C 0.7568(5) 0.9611(5) -0.0846(3) 0.044(3) Uani 1 1 d . . .
C31 C 0.8008(6) 0.9507(5) -0.1027(3) 0.049(3) Uani 1 1 d . . .
H31 H 0.8411 0.9761 -0.0954 0.059 Uiso 1 1 calc R . .
C32 C 0.7865(7) 0.9057(6) -0.1299(4) 0.056(3) Uani 1 1 d . . .
H32 H 0.8162 0.8990 -0.1415 0.067 Uiso 1 1 calc R . .
C33 C 0.7259(8) 0.8681(6) -0.1410(4) 0.073(5) Uani 1 1 d . . .
H33 H 0.7151 0.8358 -0.1597 0.088 Uiso 1 1 calc R . .
C34 C 0.6818(7) 0.8788(6) -0.1244(4) 0.060(3) Uani 1 1 d . . .
H34 H 0.6417 0.8554 -0.1327 0.072 Uiso 1 1 calc R . .
C35 C 0.6987(6) 0.9229(6) -0.0965(3) 0.052(3) Uani 1 1 d . . .
H35 H 0.6689 0.9286 -0.0840 0.063 Uiso 1 1 calc R . .
C36 C 0.6429(6) 1.0057(6) 0.0359(4) 0.061(3) Uani 1 1 d . . .
H36A H 0.6621 1.0293 0.0601 0.074 Uiso 1 1 calc R . .
H36B H 0.6055 0.9999 0.0273 0.074 Uiso 1 1 calc R . .
Ru1 Ru 0.74394(3) 0.98346(3) 0.02256(2) 0.0314(2) Uani 1 1 d . . .
P1 P 0.77542(11) 1.02018(11) -0.04508(7) 0.0317(6) Uani 1 1 d . . .
N1 N 0.8196(4) 0.9781(4) 0.0361(2) 0.039(2) Uani 1 1 d . . .
N2 N 0.8487(4) 0.9988(4) 0.0737(3) 0.046(2) Uani 1 1 d . . .
N3 N 0.7185(4) 0.9548(4) 0.0861(3) 0.039(2) Uani 1 1 d . . .
N4 N 0.7600(4) 0.9789(4) 0.1178(3) 0.043(2) Uani 1 1 d . . .
N5 N 0.7857(4) 1.0677(4) 0.0489(2) 0.039(2) Uani 1 1 d . . .
N6 N 0.8183(4) 1.0775(4) 0.0843(2) 0.041(2) Uani 1 1 d . . .
N7 N 0.7040(4) 0.9008(4) 0.0025(2) 0.0350(19) Uani 1 1 d . . .
N8 N 0.6665(4) 0.9827(4) 0.0156(2) 0.044(2) Uani 1 1 d . . .
H8A H 0.6455 0.9618 -0.0063 0.053 Uiso 1 1 calc R . .
I1 I 0.78089(5) 0.79203(5) 0.78115(3) 0.0709(3) Uani 1 1 d . . .
B1 B 0.8219(5) 1.0258(5) 0.1060(3) 0.038(3) Uani 1 1 d . . .
H1' H 0.8470 1.0403 0.1321 0.045 Uiso 1 1 calc R . .
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'
Ru Ru -1.2594 0.8363 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 109.3(10) . . ?
N1 C1 H1 125.4 . . ?
C2 C1 H1 125.4 . . ?
C3 C2 C1 102.9(11) . . ?
C3 C2 H2 128.6 . . ?
C1 C2 H2 128.6 . . ?
N2 C3 C2 112.9(11) . . ?
N2 C3 H3 123.6 . . ?
C2 C3 H3 123.6 . . ?
N3 C4 C5 110.7(10) . . ?
N3 C4 H4 124.6 . . ?
C5 C4 H4 124.6 . . ?
C4 C5 C6 104.7(10) . . ?
C4 C5 H5 127.6 . . ?
C6 C5 H5 127.6 . . ?
N4 C6 C5 106.8(11) . . ?
N4 C6 H6 126.6 . . ?
C5 C6 H6 126.6 . . ?
N5 C7 C8 108.6(11) . . ?
N5 C7 H7 125.7 . . ?
C8 C7 H7 125.7 . . ?
C9 C8 C7 106.1(11) . . ?
C9 C8 H8 126.9 . . ?
C7 C8 H8 126.9 . . ?
N6 C9 C8 109.4(10) . . ?
N6 C9 H9 125.3 . . ?
C8 C9 H9 125.3 . . ?
N7 C10 C11 175.3(11) . . ?
C16 C11 C12 120.5(11) . . ?
C16 C11 C10 118.4(11) . . ?
C12 C11 C10 121.0(12) . . ?
C13 C12 C11 118.0(13) . . ?
C13 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
C12 C13 C14 123.8(13) . . ?
C12 C13 H13 118.1 . . ?
C14 C13 H13 118.1 . . ?
C15 C14 C13 115.1(12) . . ?
C15 C14 H14 122.4 . . ?
C13 C14 H14 122.4 . . ?
C14 C15 C16 126.4(13) . . ?
C14 C15 H15 116.8 . . ?
C16 C15 H15 116.8 . . ?
C15 C16 C11 116.2(12) . . ?
C15 C16 H16 121.9 . . ?
C11 C16 H16 121.9 . . ?
C22 C17 C18 119.1(9) . . ?
C22 C17 P1 122.4(7) . . ?
C18 C17 P1 118.5(8) . . ?
C19 C18 C17 118.1(10) . . ?
C19 C18 H18 120.9 . . ?
C17 C18 H18 120.9 . . ?
C20 C19 C18 122.3(10) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C21 C20 C19 119.4(11) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 118.6(10) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
C17 C22 C21 122.4(9) . . ?
C17 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
C29 C23 C24 112.2(9) . . ?
C29 C23 P1 124.2(7) . . ?
C24 C23 P1 123.0(8) . . ?
C25 C24 C23 120.9(11) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C27 C25 C24 120.3(11) . . ?
C27 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C27 C28 120.8(11) . . ?
C25 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C29 C28 C27 120.1(11) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C23 125.6(10) . . ?
C28 C29 H29 117.2 . . ?
C23 C29 H29 117.2 . . ?
C35 C30 C31 116.9(11) . . ?
C35 C30 P1 121.2(9) . . ?
C31 C30 P1 121.8(9) . . ?
C32 C31 C30 121.4(12) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C31 C32 C33 118.9(12) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 H32 120.5 . . ?
C32 C33 C34 120.5(11) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C35 C34 C33 117.5(14) . . ?
C35 C34 H34 121.3 . . ?
C33 C34 H34 121.3 . . ?
C34 C35 C30 124.6(13) . . ?
C34 C35 H35 117.7 . . ?
C30 C35 H35 117.7 . . ?
N8 C36 H36A 120.0 . . ?
N8 C36 H36B 120.0 . . ?
H36A C36 H36B 120.0 . . ?
N7 Ru1 N8 88.6(4) . . ?
N7 Ru1 N5 175.1(3) . . ?
N8 Ru1 N5 92.6(4) . . ?
N7 Ru1 N1 89.6(3) . . ?
N8 Ru1 N1 173.3(3) . . ?
N5 Ru1 N1 88.7(3) . . ?
N7 Ru1 N3 90.8(3) . . ?
N8 Ru1 N3 87.8(3) . . ?
N5 Ru1 N3 84.5(3) . . ?
N1 Ru1 N3 85.7(3) . . ?
N7 Ru1 P1 92.5(2) . . ?
N8 Ru1 P1 92.9(2) . . ?
N5 Ru1 P1 92.2(2) . . ?
N1 Ru1 P1 93.6(2) . . ?
N3 Ru1 P1 176.6(3) . . ?
C23 P1 C17 99.7(4) . . ?
C23 P1 C30 106.8(4) . . ?
C17 P1 C30 104.1(5) . . ?
C23 P1 Ru1 114.2(3) . . ?
C17 P1 Ru1 118.1(3) . . ?
C30 P1 Ru1 112.5(3) . . ?
C1 N1 N2 106.6(10) . . ?
C1 N1 Ru1 132.7(7) . . ?
N2 N1 Ru1 120.5(7) . . ?
C3 N2 N1 108.3(10) . . ?
C3 N2 B1 134.7(9) . . ?
N1 N2 B1 116.8(9) . . ?
C4 N3 N4 107.4(8) . . ?
C4 N3 Ru1 133.6(7) . . ?
N4 N3 Ru1 119.0(7) . . ?
C6 N4 N3 110.3(11) . . ?
C6 N4 B1 131.1(10) . . ?
N3 N4 B1 118.5(8) . . ?
N6 N5 C7 106.7(9) . . ?
N6 N5 Ru1 118.6(7) . . ?
C7 N5 Ru1 134.4(7) . . ?
N5 N6 C9 109.2(9) . . ?
N5 N6 B1 120.3(8) . . ?
C9 N6 B1 130.2(9) . . ?
C10 N7 Ru1 176.8(9) . . ?
C36 N8 Ru1 132.9(9) . . ?
C36 N8 H8A 113.6 . . ?
Ru1 N8 H8A 113.5 . . ?
N4 B1 N6 107.8(9) . . ?
N4 B1 N2 109.2(8) . . ?
N6 B1 N2 109.6(8) . . ?
N4 B1 H1' 110.1 . . ?
N6 B1 H1' 110.1 . . ?
N2 B1 H1' 110.1 . . ?
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
C1 N1 1.323(15) . ?
C1 C2 1.420(17) . ?
C1 H1 0.9500 . ?
C2 C3 1.325(18) . ?
C2 H2 0.9500 . ?
C3 N2 1.294(15) . ?
C3 H3 0.9500 . ?
C4 N3 1.334(13) . ?
C4 C5 1.363(16) . ?
C4 H4 0.9500 . ?
C5 C6 1.45(2) . ?
C5 H5 0.9500 . ?
C6 N4 1.321(15) . ?
C6 H6 0.9500 . ?
C7 N5 1.383(14) . ?
C7 C8 1.387(18) . ?
C7 H7 0.9500 . ?
C8 C9 1.35(2) . ?
C8 H8 0.9500 . ?
C9 N6 1.357(15) . ?
C9 H9 0.9500 . ?
C10 N7 1.179(14) . ?
C10 C11 1.458(17) . ?
C11 C16 1.402(17) . ?
C11 C12 1.400(17) . ?
C12 C13 1.329(18) . ?
C12 H12 0.9500 . ?
C13 C14 1.41(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.33(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.356(19) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.374(15) . ?
C17 C18 1.418(13) . ?
C17 P1 1.830(10) . ?
C18 C19 1.416(17) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(18) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(16) . ?
C20 H20 0.9500 . ?
C21 C22 1.421(15) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C29 1.409(15) . ?
C23 C24 1.454(15) . ?
C23 P1 1.821(10) . ?
C24 C25 1.385(17) . ?
C24 H24 0.9500 . ?
C25 C27 1.351(18) . ?
C25 H25 0.9500 . ?
C27 C28 1.346(17) . ?
C27 H27 0.9500 . ?
C28 C29 1.319(16) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C35 1.388(17) . ?
C30 C31 1.425(17) . ?
C30 P1 1.850(11) . ?
C31 C32 1.348(17) . ?
C31 H31 0.9500 . ?
C32 C33 1.43(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.41(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.336(17) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 N8 1.232(15) . ?
C36 H36A 0.9500 . ?
C36 H36B 0.9500 . ?
Ru1 N7 1.976(8) . ?
Ru1 N8 2.028(9) . ?
Ru1 N5 2.081(9) . ?
Ru1 N1 2.095(10) . ?
Ru1 N3 2.121(8) . ?
Ru1 P1 2.310(2) . ?
N1 N2 1.362(12) . ?
N2 B1 1.586(15) . ?
N3 N4 1.372(12) . ?
N4 B1 1.508(16) . ?
N5 N6 1.346(11) . ?
N6 B1 1.560(15) . ?
N8 H8A 0.8800 . ?
B1 H1' 1.0000 . ?
