#------------------------------------------------------------------------------
#$Date: 2025-08-20 20:34:49 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301835 $
#$URL: svn://www.crystallography.net/cod/cif/4/13/41/4134149.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_4134149
loop_
_publ_author_name
'Dunn, Peter L.'
'Johnson, Samantha I.'
'Kaminsky, Werner'
'Bullock, R. Morris'
_publ_section_title
;
 Diversion of Catalytic C-N Bond Formation to Catalytic Oxidation of
 NH₃ through Modification of the Hydrogen Atom Abstractor.
;
_journal_issue                   7
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3361
_journal_page_last               3365
_journal_paper_doi               10.1021/jacs.9b13706
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C56 H58 N6 Ru, 4(C4 H8 O)'
_chemical_formula_sum            'C72 H90 N6 O4 Ru'
_chemical_formula_weight         1204.56
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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   direct
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2019-06-10T13:16:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                100.208(3)
_cell_angle_beta                 90.767(3)
_cell_angle_gamma                110.714(3)
_cell_formula_units_Z            1
_cell_length_a                   11.2702(7)
_cell_length_b                   11.8317(7)
_cell_length_c                   12.8794(10)
_cell_measurement_reflns_used    7431
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2
_cell_measurement_wavelength     0.71073
_cell_volume                     1575.56(19)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_UB_11      0.026211
_diffrn_orient_matrix_UB_12      0.090679
_diffrn_orient_matrix_UB_13      0.003164
_diffrn_orient_matrix_UB_21      -0.005958
_diffrn_orient_matrix_UB_22      0.013103
_diffrn_orient_matrix_UB_23      0.078328
_diffrn_orient_matrix_UB_31      0.091313
_diffrn_orient_matrix_UB_32      0.009572
_diffrn_orient_matrix_UB_33      0.011022
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0959
_diffrn_reflns_av_unetI/netI     0.1251
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12598
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.379
_diffrn_reflns_theta_min         2.223
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.303
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2008
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.27
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.334
_refine_diff_density_min         -1.143
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     399
_refine_ls_number_reflns         7731
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0617P)²+0.6388P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1521
_reflns_Friedel_coverage         0
_reflns_number_gt                5924
_reflns_number_total             7731
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b13706_si_002.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 4134149--4134151.cif.'
_cod_database_code               4134149
_shelx_estimated_absorpt_t_min   0.851
_shelx_estimated_absorpt_t_max   0.97
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C -0.1582(3) -0.2708(3) -0.0033(2) 0.0180(6) Uani 1 1 d . . . . .
C2 C -0.2350(3) -0.3513(3) 0.0624(2) 0.0206(6) Uani 1 1 d . . . . .
H2 H -0.2765 -0.4382 0.0432 0.025 Uiso 1 1 calc R U . . .
C3 C -0.2365(3) -0.2796(3) 0.1569(2) 0.0216(6) Uani 1 1 d . . . . .
H3 H -0.2794 -0.3066 0.2159 0.026 Uiso 1 1 calc R U . . .
C4 C -0.1605(3) -0.1545(3) 0.1505(2) 0.0182(6) Uani 1 1 d . . . . .
C5 C -0.1360(3) -0.0528(3) 0.2334(2) 0.0187(6) Uani 1 1 d . . . . .
C6 C -0.0625(3) 0.0683(3) 0.2274(2) 0.0186(6) Uani 1 1 d . . . . .
C7 C -0.0378(3) 0.1728(3) 0.3125(2) 0.0220(6) Uani 1 1 d . . . . .
H7 H -0.0684 0.171 0.3808 0.026 Uiso 1 1 calc R U . . .
C8 C 0.0367(3) 0.2736(3) 0.2777(2) 0.0230(7) Uani 1 1 d . . . . .
H8 H 0.068 0.356 0.3164 0.028 Uiso 1 1 calc R U . . .
C9 C 0.0594(3) 0.2319(3) 0.1704(2) 0.0196(6) Uani 1 1 d . . . . .
C10 C -0.1336(3) -0.3107(3) -0.1063(2) 0.0197(6) Uani 1 1 d . . . . .
C11 C -0.1884(3) -0.0774(3) 0.3370(2) 0.0199(6) Uani 1 1 d . . . . .
C12 C -0.1320(3) -0.1315(3) 0.4017(2) 0.0209(6) Uani 1 1 d . . . . .
C13 C -0.1843(3) -0.1584(3) 0.4954(2) 0.0265(7) Uani 1 1 d . . . . .
H13 H -0.1463 -0.1958 0.5385 0.032 Uiso 1 1 calc R U . . .
C14 C -0.2898(4) -0.1325(3) 0.5281(3) 0.0273(7) Uani 1 1 d . . . . .
C15 C -0.3431(3) -0.0768(3) 0.4644(3) 0.0263(7) Uani 1 1 d . . . . .
H15 H -0.4151 -0.0575 0.4861 0.032 Uiso 1 1 calc R U . . .
C16 C -0.2940(3) -0.0485(3) 0.3697(2) 0.0219(6) Uani 1 1 d . . . . .
C17 C -0.3539(4) 0.0137(3) 0.3042(3) 0.0328(8) Uani 1 1 d . . . . .
H17A H -0.2937 0.0969 0.3031 0.049 Uiso 1 1 calc R U . . .
H17B H -0.4313 0.019 0.335 0.049 Uiso 1 1 calc R U . . .
H17C H -0.3757 -0.0341 0.2317 0.049 Uiso 1 1 calc R U . . .
C18 C -0.0146(3) -0.1593(3) 0.3723(3) 0.0287(7) Uani 1 1 d . . . . .
H18A H 0.0244 -0.1742 0.4345 0.043 Uiso 1 1 calc R U . . .
H18B H 0.0463 -0.089 0.3476 0.043 Uiso 1 1 calc R U . . .
H18C H -0.0383 -0.2326 0.3159 0.043 Uiso 1 1 calc R U . . .
C19 C -0.3438(4) -0.1632(3) 0.6308(3) 0.0400(10) Uani 1 1 d . . . . .
H19A H -0.3847 -0.1053 0.6601 0.06 Uiso 1 1 calc R U . . .
H19B H -0.2749 -0.1567 0.6814 0.06 Uiso 1 1 calc R U . . .
H19C H -0.4067 -0.2473 0.6175 0.06 Uiso 1 1 calc R U . . .
C20 C -0.1807(3) -0.4454(3) -0.1510(2) 0.0197(6) Uani 1 1 d . . . . .
C21 C -0.0950(3) -0.5074(3) -0.1539(2) 0.0216(6) Uani 1 1 d . . . . .
C22 C -0.1376(3) -0.6322(3) -0.1991(3) 0.0283(7) Uani 1 1 d . . . . .
H22 H -0.0798 -0.6745 -0.2005 0.034 Uiso 1 1 calc R U . . .
C23 C -0.2612(3) -0.6966(3) -0.2421(3) 0.0294(7) Uani 1 1 d . . . . .
C24 C -0.3438(3) -0.6334(3) -0.2380(3) 0.0280(7) Uani 1 1 d . . . . .
H24 H -0.4293 -0.6768 -0.2668 0.034 Uiso 1 1 calc R U . . .
C25 C -0.3072(3) -0.5095(3) -0.1936(2) 0.0235(7) Uani 1 1 d . . . . .
C26 C -0.4022(4) -0.4462(3) -0.1924(3) 0.0347(8) Uani 1 1 d . . . . .
H26A H -0.4532 -0.4737 -0.2606 0.052 Uiso 1 1 calc R U . . .
H26B H -0.357 -0.3568 -0.1803 0.052 Uiso 1 1 calc R U . . .
H26C H -0.4582 -0.4668 -0.1356 0.052 Uiso 1 1 calc R U . . .
C27 C 0.0416(3) -0.4411(3) -0.1119(3) 0.0285(7) Uani 1 1 d . . . . .
H27A H 0.0875 -0.3907 -0.1616 0.043 Uiso 1 1 calc R U . . .
H27B H 0.0806 -0.5014 -0.1035 0.043 Uiso 1 1 calc R U . . .
H27C H 0.0461 -0.388 -0.0431 0.043 Uiso 1 1 calc R U . . .
C28 C -0.3038(4) -0.8311(3) -0.2911(4) 0.0475(11) Uani 1 1 d . . . . .
H28A H -0.2318 -0.8494 -0.3214 0.071 Uiso 1 1 calc R U . . .
H28B H -0.3719 -0.8514 -0.3471 0.071 Uiso 1 1 calc R U . . .
H28C H -0.3355 -0.8803 -0.2367 0.071 Uiso 1 1 calc R U . . .
O1 O 0.4246(3) 0.1429(3) 0.0445(3) 0.0585(9) Uani 1 1 d D . . . .
C29 C 0.4957(4) 0.2260(4) -0.0190(3) 0.0418(9) Uani 1 1 d D . . . .
H29A H 0.4603 0.2912 -0.0212 0.05 Uiso 1 1 calc R U . . .
H29B H 0.4937 0.1818 -0.0923 0.05 Uiso 1 1 calc R U . . .
C30 C 0.6271(5) 0.2797(5) 0.0314(5) 0.0720(16) Uani 1 1 d D . . . .
H30A H 0.6424 0.3607 0.0776 0.086 Uiso 1 1 calc R U . . .
H30B H 0.6897 0.2904 -0.0226 0.086 Uiso 1 1 calc R U . . .
C31 C 0.6365(4) 0.1889(5) 0.0949(4) 0.0580(13) Uani 1 1 d D . . . .
H31A H 0.6614 0.1243 0.0516 0.07 Uiso 1 1 calc R U . . .
H31B H 0.6986 0.2299 0.1574 0.07 Uiso 1 1 calc R U . . .
C32 C 0.5087(4) 0.1382(5) 0.1261(4) 0.0572(13) Uani 1 1 d D . . . .
H32A H 0.489 0.052 0.1345 0.069 Uiso 1 1 calc R U . . .
H32B H 0.4996 0.187 0.1944 0.069 Uiso 1 1 calc R U . . .
O2 O 0.7343(6) 0.4933(6) 0.3587(5) 0.0894(19) Uani 0.675(6) 1 d D U P A 1
C33 C 0.8517(8) 0.5028(7) 0.4280(7) 0.065(2) Uani 0.675(6) 1 d D U P A 1
H33A H 0.9196 0.4928 0.3835 0.078 Uiso 0.675(6) 1 calc R U P A 1
H33B H 0.8859 0.5834 0.4773 0.078 Uiso 0.675(6) 1 calc R U P A 1
C34 C 0.8033(11) 0.4001(11) 0.4876(7) 0.083(3) Uani 0.675(6) 1 d D U P A 1
H34A H 0.8292 0.3304 0.4567 0.099 Uiso 0.675(6) 1 calc R U P A 1
H34B H 0.8362 0.4284 0.563 0.099 Uiso 0.675(6) 1 calc R U P A 1
C35 C 0.6650(10) 0.3639(12) 0.4766(8) 0.118(4) Uani 0.675(6) 1 d D U P A 1
H35A H 0.6254 0.2731 0.4667 0.142 Uiso 0.675(6) 1 calc R U P A 1
H35B H 0.6366 0.3998 0.5426 0.142 Uiso 0.675(6) 1 calc R U P A 1
C36 C 0.6221(9) 0.4043(11) 0.3877(9) 0.095(4) Uani 0.675(6) 1 d D U P A 1
H36A H 0.5837 0.334 0.3279 0.115 Uiso 0.675(6) 1 calc R U P A 1
H36B H 0.5582 0.442 0.4086 0.115 Uiso 0.675(6) 1 calc R U P A 1
O2B O 0.6705(15) 0.3766(13) 0.3606(11) 0.0894(19) Uani 0.325(6) 1 d D . P A 2
C33B C 0.8133(15) 0.4423(16) 0.4076(14) 0.065(2) Uani 0.325(6) 1 d D . P A 2
H33C H 0.8708 0.4002 0.3781 0.078 Uiso 0.325(6) 1 calc R U P A 2
H33D H 0.8493 0.5315 0.4066 0.078 Uiso 0.325(6) 1 calc R U P A 2
C34B C 0.767(2) 0.413(3) 0.5125(15) 0.083(3) Uani 0.325(6) 1 d D . P A 2
H34C H 0.8341 0.4554 0.5714 0.099 Uiso 0.325(6) 1 calc R U P A 2
H34D H 0.7337 0.3233 0.5112 0.099 Uiso 0.325(6) 1 calc R U P A 2
C35B C 0.662(2) 0.465(2) 0.5185(13) 0.118(4) Uani 0.325(6) 1 d D . P A 2
H35C H 0.5856 0.4085 0.5443 0.142 Uiso 0.325(6) 1 calc R U P A 2
H35D H 0.6903 0.5456 0.5683 0.142 Uiso 0.325(6) 1 calc R U P A 2
C36B C 0.6323(19) 0.4806(19) 0.4141(14) 0.095(4) Uani 0.325(6) 1 d D . P A 2
H36C H 0.6858 0.5614 0.3986 0.115 Uiso 0.325(6) 1 calc R U P A 2
H36D H 0.541 0.4654 0.3992 0.115 Uiso 0.325(6) 1 calc R U P A 2
N1 N 0.1601(3) -0.0284(2) 0.0618(2) 0.0245(6) Uani 1 1 d . . . . .
H1A H 0.2327 0.0302 0.0479 0.037 Uiso 1 1 calc R U . . .
H1B H 0.1587 -0.1043 0.031 0.037 Uiso 1 1 calc R U . . .
H1C H 0.1577 -0.0233 0.133 0.037 Uiso 1 1 calc R U . . .
N2 N -0.1153(2) -0.1512(2) 0.05229(19) 0.0187(5) Uani 1 1 d . . . . .
N3 N -0.0013(2) 0.1071(2) 0.14153(18) 0.0176(5) Uani 1 1 d . . . . .
Ru1 Ru 0 0 0 0.01780(12) Uani 1 2 d S . P . .
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 0 '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'
O O 0.0106 0.006 '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
N2 C1 C10 126.6(3) . .
N2 C1 C2 109.1(2) . .
C10 C1 C2 124.3(3) . .
C3 C2 C1 107.2(3) . .
C3 C2 H2 126.4 . .
C1 C2 H2 126.4 . .
C2 C3 C4 107.0(3) . .
C2 C3 H3 126.5 . .
C4 C3 H3 126.5 . .
N2 C4 C5 125.7(3) . .
N2 C4 C3 109.7(2) . .
C5 C4 C3 124.5(3) . .
C6 C5 C4 124.7(3) . .
C6 C5 C11 118.0(3) . .
C4 C5 C11 117.3(2) . .
N3 C6 C5 126.1(3) . .
N3 C6 C7 109.3(2) . .
C5 C6 C7 124.6(3) . .
C8 C7 C6 107.6(3) . .
C8 C7 H7 126.2 . .
C6 C7 H7 126.2 . .
C7 C8 C9 106.6(3) . .
C7 C8 H8 126.7 . .
C9 C8 H8 126.7 . .
N3 C9 C10 126.2(3) . 2
N3 C9 C8 110.0(2) . .
C10 C9 C8 123.8(3) 2 .
C1 C10 C9 124.2(3) . 2
C1 C10 C20 119.0(3) . .
C9 C10 C20 116.7(3) 2 .
C16 C11 C12 119.3(3) . .
C16 C11 C5 121.0(3) . .
C12 C11 C5 119.7(3) . .
C13 C12 C11 119.3(3) . .
C13 C12 C18 119.3(3) . .
C11 C12 C18 121.3(3) . .
C14 C13 C12 122.2(3) . .
C14 C13 H13 118.9 . .
C12 C13 H13 118.9 . .
C13 C14 C15 117.9(3) . .
C13 C14 C19 120.5(3) . .
C15 C14 C19 121.5(3) . .
C14 C15 C16 121.8(3) . .
C14 C15 H15 119.1 . .
C16 C15 H15 119.1 . .
C15 C16 C11 119.4(3) . .
C15 C16 C17 119.9(3) . .
C11 C16 C17 120.7(3) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C12 C18 H18A 109.5 . .
C12 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C12 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
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 . .
C21 C20 C25 119.8(3) . .
C21 C20 C10 118.8(3) . .
C25 C20 C10 121.3(3) . .
C22 C21 C20 118.9(3) . .
C22 C21 C27 119.7(3) . .
C20 C21 C27 121.3(3) . .
C23 C22 C21 122.1(3) . .
C23 C22 H22 119 . .
C21 C22 H22 119 . .
C24 C23 C22 117.9(3) . .
C24 C23 C28 121.4(3) . .
C22 C23 C28 120.7(3) . .
C23 C24 C25 122.7(3) . .
C23 C24 H24 118.7 . .
C25 C24 H24 118.7 . .
C24 C25 C20 118.6(3) . .
C24 C25 C26 119.9(3) . .
C20 C25 C26 121.5(3) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C21 C27 H27A 109.5 . .
C21 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C21 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 . .
C29 O1 C32 109.0(3) . .
O1 C29 C30 105.8(3) . .
O1 C29 H29A 110.6 . .
C30 C29 H29A 110.6 . .
O1 C29 H29B 110.6 . .
C30 C29 H29B 110.6 . .
H29A C29 H29B 108.7 . .
C29 C30 C31 104.7(4) . .
C29 C30 H30A 110.8 . .
C31 C30 H30A 110.8 . .
C29 C30 H30B 110.8 . .
C31 C30 H30B 110.8 . .
H30A C30 H30B 108.9 . .
C32 C31 C30 102.8(4) . .
C32 C31 H31A 111.2 . .
C30 C31 H31A 111.2 . .
C32 C31 H31B 111.2 . .
C30 C31 H31B 111.2 . .
H31A C31 H31B 109.1 . .
O1 C32 C31 107.0(3) . .
O1 C32 H32A 110.3 . .
C31 C32 H32A 110.3 . .
O1 C32 H32B 110.3 . .
C31 C32 H32B 110.3 . .
H32A C32 H32B 108.6 . .
C36 O2 C33 109.7(6) . .
C34 C33 O2 104.7(7) . .
C34 C33 H33A 110.8 . .
O2 C33 H33A 110.8 . .
C34 C33 H33B 110.8 . .
O2 C33 H33B 110.8 . .
H33A C33 H33B 108.9 . .
C35 C34 C33 104.7(8) . .
C35 C34 H34A 110.8 . .
C33 C34 H34A 110.8 . .
C35 C34 H34B 110.8 . .
C33 C34 H34B 110.8 . .
H34A C34 H34B 108.9 . .
C36 C35 C34 112.1(8) . .
C36 C35 H35A 109.2 . .
C34 C35 H35A 109.2 . .
C36 C35 H35B 109.2 . .
C34 C35 H35B 109.2 . .
H35A C35 H35B 107.9 . .
O2 C36 C35 105.2(7) . .
O2 C36 H36A 110.7 . .
C35 C36 H36A 110.7 . .
O2 C36 H36B 110.7 . .
C35 C36 H36B 110.7 . .
H36A C36 H36B 108.8 . .
C36B O2B C33B 93.4(11) . .
C34B C33B O2B 87.0(12) . .
C34B C33B H33C 114.2 . .
O2B C33B H33C 114.2 . .
C34B C33B H33D 114.2 . .
O2B C33B H33D 114.2 . .
H33C C33B H33D 111.3 . .
C33B C34B C35B 99.0(12) . .
C33B C34B H34C 112 . .
C35B C34B H34C 112 . .
C33B C34B H34D 112 . .
C35B C34B H34D 112 . .
H34C C34B H34D 109.7 . .
C36B C35B C34B 108.1(13) . .
C36B C35B H35C 110.1 . .
C34B C35B H35C 110.1 . .
C36B C35B H35D 110.1 . .
C34B C35B H35D 110.1 . .
H35C C35B H35D 108.4 . .
C35B C36B O2B 93.1(13) . .
C35B C36B H36C 113.1 . .
O2B C36B H36C 113.1 . .
C35B C36B H36D 113.1 . .
O2B C36B H36D 113.1 . .
H36C C36B H36D 110.5 . .
Ru1 N1 H1A 109.5 . .
Ru1 N1 H1B 109.5 . .
H1A N1 H1B 109.5 . .
Ru1 N1 H1C 109.5 . .
H1A N1 H1C 109.5 . .
H1B N1 H1C 109.5 . .
C4 N2 C1 106.9(2) . .
C4 N2 Ru1 126.86(19) . .
C1 N2 Ru1 126.17(19) . .
C9 N3 C6 106.5(2) . .
C9 N3 Ru1 126.75(19) . .
C6 N3 Ru1 126.75(19) . .
N3 Ru1 N3 180 2 .
N3 Ru1 N2 90.15(9) 2 .
N3 Ru1 N2 89.85(9) . .
N3 Ru1 N2 89.85(9) 2 2
N3 Ru1 N2 90.15(9) . 2
N2 Ru1 N2 180.00(10) . 2
N3 Ru1 N1 89.02(10) 2 2
N3 Ru1 N1 90.98(10) . 2
N2 Ru1 N1 90.94(10) . 2
N2 Ru1 N1 89.06(10) 2 2
N3 Ru1 N1 90.98(10) 2 .
N3 Ru1 N1 89.02(10) . .
N2 Ru1 N1 89.06(10) . .
N2 Ru1 N1 90.94(10) 2 .
N1 Ru1 N1 180.00(12) 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.377(4) .
C1 C10 1.393(4) .
C1 C2 1.448(4) .
C2 C3 1.358(4) .
C2 H2 0.95 .
C3 C4 1.441(4) .
C3 H3 0.95 .
C4 N2 1.371(4) .
C4 C5 1.403(4) .
C5 C6 1.395(4) .
C5 C11 1.500(4) .
C6 N3 1.373(3) .
C6 C7 1.440(4) .
C7 C8 1.349(4) .
C7 H7 0.95 .
C8 C9 1.441(4) .
C8 H8 0.95 .
C9 N3 1.368(4) .
C9 C10 1.410(4) 2
C10 C9 1.410(4) 2
C10 C20 1.490(4) .
C11 C16 1.401(4) .
C11 C12 1.404(4) .
C12 C13 1.388(4) .
C12 C18 1.510(4) .
C13 C14 1.382(5) .
C13 H13 0.95 .
C14 C15 1.387(5) .
C14 C19 1.513(4) .
C15 C16 1.392(4) .
C15 H15 0.95 .
C16 C17 1.506(4) .
C17 H17A 0.98 .
C17 H17B 0.98 .
C17 H17C 0.98 .
C18 H18A 0.98 .
C18 H18B 0.98 .
C18 H18C 0.98 .
C19 H19A 0.98 .
C19 H19B 0.98 .
C19 H19C 0.98 .
C20 C21 1.402(4) .
C20 C25 1.405(4) .
C21 C22 1.393(4) .
C21 C27 1.501(5) .
C22 C23 1.381(5) .
C22 H22 0.95 .
C23 C24 1.381(5) .
C23 C28 1.502(5) .
C24 C25 1.384(4) .
C24 H24 0.95 .
C25 C26 1.508(5) .
C26 H26A 0.98 .
C26 H26B 0.98 .
C26 H26C 0.98 .
C27 H27A 0.98 .
C27 H27B 0.98 .
C27 H27C 0.98 .
C28 H28A 0.98 .
C28 H28B 0.98 .
C28 H28C 0.98 .
O1 C29 1.422(5) .
O1 C32 1.428(5) .
C29 C30 1.477(6) .
C29 H29A 0.99 .
C29 H29B 0.99 .
C30 C31 1.491(6) .
C30 H30A 0.99 .
C30 H30B 0.99 .
C31 C32 1.444(6) .
C31 H31A 0.99 .
C31 H31B 0.99 .
C32 H32A 0.99 .
C32 H32B 0.99 .
O2 C36 1.435(9) .
O2 C33 1.545(9) .
C33 C34 1.495(10) .
C33 H33A 0.99 .
C33 H33B 0.99 .
C34 C35 1.460(12) .
C34 H34A 0.99 .
C34 H34B 0.99 .
C35 C36 1.456(11) .
C35 H35A 0.99 .
C35 H35B 0.99 .
C36 H36A 0.99 .
C36 H36B 0.99 .
O2B C36B 1.502(15) .
O2B C33B 1.576(15) .
C33B C34B 1.508(15) .
C33B H33C 0.99 .
C33B H33D 0.99 .
C34B C35B 1.514(16) .
C34B H34C 0.99 .
C34B H34D 0.99 .
C35B C36B 1.440(15) .
C35B H35C 0.99 .
C35B H35D 0.99 .
C36B H36C 0.99 .
C36B H36D 0.99 .
N1 Ru1 2.118(3) .
N1 H1A 0.91 .
N1 H1B 0.91 .
N1 H1C 0.91 .
N2 Ru1 2.037(2) .
N3 Ru1 2.031(2) .
Ru1 N3 2.031(2) 2
Ru1 N2 2.037(2) 2
Ru1 N1 2.118(3) 2
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168336131
