#------------------------------------------------------------------------------
#$Date: 2023-10-21 02:07:49 +0300 (Sat, 21 Oct 2023) $
#$Revision: 287068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/42/7714273.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_7714273
loop_
_publ_author_name
'Takao, Toshihiro'
'Shimogawa, Ryuichi'
'Fujita, Ryosuke'
'Egawa, Shu'
_publ_section_title
;
 Synthesis of Diruthenium μ-η4-α-Diimine Complex via Dehydrogenative
 Coupling of Cyclic Amines and Its Role in Dehydrogenative Oxidation of
 Pyrrolidine
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT03187J
_journal_year                    2023
_chemical_formula_sum            'C38 H67 N Ru2'
_chemical_formula_weight         740.06
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-09-21 deposited with the CCDC.	2023-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                106.892(2)
_cell_angle_beta                 90.1440(10)
_cell_angle_gamma                100.581(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7174(4)
_cell_length_b                   11.7914(6)
_cell_length_c                   15.5572(6)
_cell_measurement_reflns_used    18578
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.476
_cell_measurement_theta_min      3.262
_cell_volume                     1845.93(14)
_computing_cell_refinement       'RAPID AUTO (Rigaku, 2006)'
_computing_data_collection       'RAPID AUTO (Rigaku, 2006)'
_computing_data_reduction        'RAPID AUTO (Rigaku, 2006)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18552
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         3.262
_diffrn_source                   'Rigaku Rotating Anode Ultrax18'
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5642
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.109
_refine_diff_density_max         0.975
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         8412
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0169P)²+0.8314P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0639
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7232
_reflns_number_total             8412
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03187j5.cif
_cod_data_source_block           2a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Empirical' was
changed to 'empirical' 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.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               7714273
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.866
_shelx_estimated_absorpt_t_max   0.914
loop_
_space_group_symop_operation_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
Ru1 Ru 0.71589(2) 0.36086(2) 0.20543(2) 0.01219(5) Uani 1 1 d . . . . .
Ru2 Ru 0.77775(2) 0.59663(2) 0.23979(2) 0.01314(5) Uani 1 1 d . . . . .
N1 N 0.73884(15) 0.45788(16) 0.11422(11) 0.0154(4) Uani 1 1 d . . . . .
C1 C 0.8532(2) 0.5334(2) 0.11074(14) 0.0187(4) Uani 1 1 d . . . . .
C2 C 0.8439(2) 0.5898(2) 0.03524(16) 0.0238(5) Uani 1 1 d . . . . .
C3 C 0.7006(2) 0.5653(2) 0.01120(17) 0.0247(5) Uani 1 1 d . . . . .
C4 C 0.6496(2) 0.4539(2) 0.04040(16) 0.0215(5) Uani 1 1 d . . . . .
C5 C 0.56403(18) 0.20693(18) 0.19363(14) 0.0156(4) Uani 1 1 d . . . . .
C6 C 0.62862(18) 0.24213(19) 0.28091(14) 0.0155(4) Uani 1 1 d . . . . .
H6 H 0.5892 0.2671 0.3361 0.019 Uiso 1 1 calc R U . . .
C7 C 0.75975(18) 0.23476(19) 0.27418(14) 0.0151(4) Uani 1 1 d . . . . .
C8 C 0.77962(18) 0.19344(18) 0.17646(14) 0.0147(4) Uani 1 1 d . . . . .
C9 C 0.65678(18) 0.17396(19) 0.13090(14) 0.0156(4) Uani 1 1 d . . . . .
H9 H 0.6401 0.1433 0.0675 0.019 Uiso 1 1 calc R U . . .
C10 C 0.42261(19) 0.1979(2) 0.17415(15) 0.0199(4) Uani 1 1 d . . . . .
C11 C 0.3484(2) 0.0887(2) 0.19868(18) 0.0291(5) Uani 1 1 d . . . . .
H11A H 0.2574 0.0808 0.1850 0.044 Uiso 1 1 calc R U . . .
H11B H 0.3636 0.1000 0.2630 0.044 Uiso 1 1 calc R U . . .
H11C H 0.3769 0.0154 0.1637 0.044 Uiso 1 1 calc R U . . .
C12 C 0.3940(2) 0.1805(2) 0.07436(16) 0.0277(5) Uani 1 1 d . . . . .
H12A H 0.3042 0.1819 0.0640 0.042 Uiso 1 1 calc R U . . .
H12B H 0.4125 0.1027 0.0387 0.042 Uiso 1 1 calc R U . . .
H12C H 0.4472 0.2458 0.0564 0.042 Uiso 1 1 calc R U . . .
C13 C 0.3798(2) 0.3127(2) 0.22980(18) 0.0310(6) Uani 1 1 d . . . . .
H13A H 0.2883 0.3048 0.2181 0.047 Uiso 1 1 calc R U . . .
H13B H 0.4258 0.3823 0.2131 0.047 Uiso 1 1 calc R U . . .
H13C H 0.3979 0.3245 0.2939 0.047 Uiso 1 1 calc R U . . .
C14 C 0.8475(2) 0.2575(2) 0.35882(14) 0.0204(5) Uani 1 1 d . . . . .
C15 C 0.9126(2) 0.1493(2) 0.35191(16) 0.0279(5) Uani 1 1 d . . . . .
H15A H 0.9574 0.1604 0.4096 0.042 Uiso 1 1 calc R U . . .
H15B H 0.9735 0.1439 0.3047 0.042 Uiso 1 1 calc R U . . .
H15C H 0.8482 0.0748 0.3370 0.042 Uiso 1 1 calc R U . . .
C16 C 0.7662(2) 0.2683(3) 0.44134(15) 0.0309(6) Uani 1 1 d . . . . .
H16A H 0.8209 0.2790 0.4948 0.046 Uiso 1 1 calc R U . . .
H16B H 0.7014 0.1946 0.4313 0.046 Uiso 1 1 calc R U . . .
H16C H 0.7248 0.3380 0.4504 0.046 Uiso 1 1 calc R U . . .
C17 C 0.9471(2) 0.3747(2) 0.38050(16) 0.0286(5) Uani 1 1 d . . . . .
H17A H 0.9994 0.3826 0.4345 0.043 Uiso 1 1 calc R U . . .
H17B H 0.9043 0.4438 0.3912 0.043 Uiso 1 1 calc R U . . .
H17C H 1.0015 0.3727 0.3297 0.043 Uiso 1 1 calc R U . . .
C18 C 0.89522(19) 0.1656(2) 0.12241(14) 0.0183(4) Uani 1 1 d . . . . .
C19 C 0.9105(2) 0.0356(2) 0.11230(16) 0.0268(5) Uani 1 1 d . . . . .
H19A H 0.9851 0.0189 0.0781 0.040 Uiso 1 1 calc R U . . .
H19B H 0.8344 -0.0208 0.0803 0.040 Uiso 1 1 calc R U . . .
H19C H 0.9217 0.0255 0.1720 0.040 Uiso 1 1 calc R U . . .
C20 C 1.0196(2) 0.2528(2) 0.16285(16) 0.0262(5) Uani 1 1 d . . . . .
H20A H 1.0862 0.2390 0.1201 0.039 Uiso 1 1 calc R U . . .
H20B H 1.0451 0.2391 0.2190 0.039 Uiso 1 1 calc R U . . .
H20C H 1.0071 0.3362 0.1753 0.039 Uiso 1 1 calc R U . . .
C21 C 0.8748(2) 0.1774(2) 0.02773(15) 0.0232(5) Uani 1 1 d . . . . .
H21A H 0.9524 0.1688 -0.0047 0.035 Uiso 1 1 calc R U . . .
H21B H 0.8548 0.2568 0.0327 0.035 Uiso 1 1 calc R U . . .
H21C H 0.8042 0.1141 -0.0051 0.035 Uiso 1 1 calc R U . . .
C22 C 0.91725(19) 0.76200(19) 0.29726(14) 0.0172(4) Uani 1 1 d . . . . .
C23 C 0.85438(19) 0.72649(19) 0.36871(14) 0.0176(4) Uani 1 1 d . . . . .
H23 H 0.8955 0.7051 0.4142 0.021 Uiso 1 1 calc R U . . .
C24 C 0.72159(19) 0.72736(19) 0.36283(14) 0.0174(4) Uani 1 1 d . . . . .
C25 C 0.69836(19) 0.76877(19) 0.28503(14) 0.0178(4) Uani 1 1 d . . . . .
C26 C 0.81952(18) 0.78843(19) 0.24695(14) 0.0169(4) Uani 1 1 d . . . . .
H26 H 0.8332 0.8154 0.1952 0.020 Uiso 1 1 calc R U . . .
C27 C 1.06085(19) 0.7866(2) 0.29049(16) 0.0221(5) Uani 1 1 d . . . . .
C28 C 1.1164(2) 0.9009(2) 0.36607(19) 0.0354(6) Uani 1 1 d . . . . .
H28A H 1.2088 0.9200 0.3625 0.053 Uiso 1 1 calc R U . . .
H28B H 1.0968 0.8879 0.4244 0.053 Uiso 1 1 calc R U . . .
H28C H 1.0791 0.9683 0.3598 0.053 Uiso 1 1 calc R U . . .
C29 C 1.0963(2) 0.8056(3) 0.20000(17) 0.0309(6) Uani 1 1 d . . . . .
H29A H 1.1891 0.8252 0.1988 0.046 Uiso 1 1 calc R U . . .
H29B H 1.0596 0.8721 0.1916 0.046 Uiso 1 1 calc R U . . .
H29C H 1.0630 0.7315 0.1515 0.046 Uiso 1 1 calc R U . . .
C30 C 1.1177(2) 0.6809(2) 0.30152(17) 0.0263(5) Uani 1 1 d . . . . .
H30A H 1.2107 0.7028 0.3051 0.040 Uiso 1 1 calc R U . . .
H30B H 1.0894 0.6095 0.2497 0.040 Uiso 1 1 calc R U . . .
H30C H 1.0893 0.6628 0.3568 0.040 Uiso 1 1 calc R U . . .
C31 C 0.6390(2) 0.7002(2) 0.43781(14) 0.0216(5) Uani 1 1 d . . . . .
C32 C 0.6454(2) 0.8201(2) 0.51326(16) 0.0321(6) Uani 1 1 d . . . . .
H32A H 0.5952 0.8051 0.5628 0.048 Uiso 1 1 calc R U . . .
H32B H 0.6111 0.8773 0.4895 0.048 Uiso 1 1 calc R U . . .
H32C H 0.7341 0.8541 0.5354 0.048 Uiso 1 1 calc R U . . .
C33 C 0.6941(2) 0.6140(2) 0.47863(17) 0.0309(6) Uani 1 1 d . . . . .
H33A H 0.6386 0.5942 0.5243 0.046 Uiso 1 1 calc R U . . .
H33B H 0.7792 0.6533 0.5065 0.046 Uiso 1 1 calc R U . . .
H33C H 0.6996 0.5398 0.4310 0.046 Uiso 1 1 calc R U . . .
C34 C 0.4999(2) 0.6397(2) 0.40877(16) 0.0278(5) Uani 1 1 d . . . . .
H34A H 0.4577 0.6186 0.4594 0.042 Uiso 1 1 calc R U . . .
H34B H 0.4968 0.5662 0.3584 0.042 Uiso 1 1 calc R U . . .
H34C H 0.4564 0.6955 0.3900 0.042 Uiso 1 1 calc R U . . .
C35 C 0.5800(2) 0.8028(2) 0.24956(16) 0.0219(5) Uani 1 1 d . . . . .
C36 C 0.5262(2) 0.8937(2) 0.32585(17) 0.0315(6) Uani 1 1 d . . . . .
H36A H 0.5944 0.9621 0.3551 0.047 Uiso 1 1 calc R U . . .
H36B H 0.4913 0.8539 0.3702 0.047 Uiso 1 1 calc R U . . .
H36C H 0.4588 0.9229 0.3007 0.047 Uiso 1 1 calc R U . . .
C37 C 0.4767(2) 0.6927(2) 0.20495(16) 0.0271(5) Uani 1 1 d . . . . .
H37A H 0.4015 0.7195 0.1879 0.041 Uiso 1 1 calc R U . . .
H37B H 0.4537 0.6460 0.2473 0.041 Uiso 1 1 calc R U . . .
H37C H 0.5086 0.6421 0.1511 0.041 Uiso 1 1 calc R U . . .
C38 C 0.6166(2) 0.8688(2) 0.17874(17) 0.0282(5) Uani 1 1 d . . . . .
H38A H 0.6788 0.9431 0.2061 0.042 Uiso 1 1 calc R U . . .
H38B H 0.5406 0.8889 0.1563 0.042 Uiso 1 1 calc R U . . .
H38C H 0.6538 0.8163 0.1287 0.042 Uiso 1 1 calc R U . . .
H1 H 0.928(2) 0.505(2) 0.1185(14) 0.011(5) Uiso 1 1 d . . . . .
H2A H 0.889(2) 0.545(2) -0.0184(18) 0.033(7) Uiso 1 1 d . . . . .
H2B H 0.879(2) 0.676(3) 0.0513(18) 0.039(8) Uiso 1 1 d . . . . .
H3A H 0.682(2) 0.555(3) -0.051(2) 0.040(8) Uiso 1 1 d . . . . .
H3B H 0.666(2) 0.632(2) 0.0435(17) 0.028(7) Uiso 1 1 d . . . . .
H4A H 0.650(2) 0.380(2) -0.0086(17) 0.028(7) Uiso 1 1 d . . . . .
H4B H 0.562(2) 0.449(2) 0.0617(17) 0.034(7) Uiso 1 1 d . . . . .
H101 H 0.847(2) 0.485(2) 0.2517(16) 0.025(6) Uiso 1 1 d . . . . .
H102 H 0.677(2) 0.490(3) 0.2705(18) 0.039(8) Uiso 1 1 d . . . . .
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 C8 119.63(7) . . ?
N1 Ru1 C9 107.47(7) . . ?
C8 Ru1 C9 39.39(7) . . ?
N1 Ru1 C6 160.98(7) . . ?
C8 Ru1 C6 65.45(7) . . ?
C9 Ru1 C6 63.76(8) . . ?
N1 Ru1 C5 123.92(7) . . ?
C8 Ru1 C5 66.44(7) . . ?
C9 Ru1 C5 38.46(7) . . ?
C6 Ru1 C5 38.65(8) . . ?
N1 Ru1 C7 156.26(7) . . ?
C8 Ru1 C7 40.24(7) . . ?
C9 Ru1 C7 65.45(8) . . ?
C6 Ru1 C7 38.30(7) . . ?
C5 Ru1 C7 65.77(8) . . ?
N1 Ru1 Ru2 52.48(5) . . ?
C8 Ru1 Ru2 147.24(5) . . ?
C9 Ru1 Ru2 159.82(6) . . ?
C6 Ru1 Ru2 134.17(5) . . ?
C5 Ru1 Ru2 146.27(5) . . ?
C7 Ru1 Ru2 133.48(6) . . ?
N1 Ru1 H101 74.3(7) . . ?
C8 Ru1 H101 110.2(7) . . ?
C9 Ru1 H101 147.1(7) . . ?
C6 Ru1 H101 122.7(7) . . ?
C5 Ru1 H101 161.3(7) . . ?
C7 Ru1 H101 99.3(7) . . ?
Ru2 Ru1 H101 39.2(7) . . ?
N1 Ru1 H102 81.6(9) . . ?
C8 Ru1 H102 156.7(9) . . ?
C9 Ru1 H102 148.7(9) . . ?
C6 Ru1 H102 97.9(9) . . ?
C5 Ru1 H102 111.4(9) . . ?
C7 Ru1 H102 116.7(9) . . ?
Ru2 Ru1 H102 38.6(9) . . ?
H101 Ru1 H102 63.9(12) . . ?
N1 Ru2 C1 37.84(7) . . ?
N1 Ru2 C22 137.38(7) . . ?
C1 Ru2 C22 99.71(8) . . ?
N1 Ru2 C23 168.34(7) . . ?
C1 Ru2 C23 134.55(8) . . ?
C22 Ru2 C23 38.14(8) . . ?
N1 Ru2 C26 121.67(7) . . ?
C1 Ru2 C26 95.82(8) . . ?
C22 Ru2 C26 38.38(8) . . ?
C23 Ru2 C26 62.48(8) . . ?
N1 Ru2 C24 153.60(7) . . ?
C1 Ru2 C24 158.69(8) . . ?
C22 Ru2 C24 64.31(8) . . ?
C23 Ru2 C24 37.57(7) . . ?
C26 Ru2 C24 62.87(8) . . ?
N1 Ru2 C25 127.65(7) . . ?
C1 Ru2 C25 123.72(8) . . ?
C22 Ru2 C25 64.40(8) . . ?
C23 Ru2 C25 62.90(8) . . ?
C26 Ru2 C25 37.52(7) . . ?
C24 Ru2 C25 37.94(8) . . ?
N1 Ru2 Ru1 49.81(5) . . ?
C1 Ru2 Ru1 77.79(6) . . ?
C22 Ru2 Ru1 148.07(6) . . ?
C23 Ru2 Ru1 126.30(6) . . ?
C26 Ru2 Ru1 171.22(6) . . ?
C24 Ru2 Ru1 123.33(5) . . ?
C25 Ru2 Ru1 142.92(5) . . ?
N1 Ru2 H101 74.6(8) . . ?
C1 Ru2 H101 77.5(8) . . ?
C22 Ru2 H101 105.3(8) . . ?
C23 Ru2 H101 95.7(8) . . ?
C26 Ru2 H101 142.1(8) . . ?
C24 Ru2 H101 119.1(8) . . ?
C25 Ru2 H101 156.6(8) . . ?
Ru1 Ru2 H101 42.8(8) . . ?
N1 Ru2 H102 79.4(9) . . ?
C1 Ru2 H102 114.4(9) . . ?
C22 Ru2 H102 141.1(9) . . ?
C23 Ru2 H102 103.1(9) . . ?
C26 Ru2 H102 144.4(9) . . ?
C24 Ru2 H102 85.7(9) . . ?
C25 Ru2 H102 107.0(9) . . ?
Ru1 Ru2 H102 38.8(9) . . ?
H101 Ru2 H102 66.9(12) . . ?
C1 N1 C4 109.52(17) . . ?
C1 N1 Ru1 121.47(14) . . ?
C4 N1 Ru1 128.82(14) . . ?
C1 N1 Ru2 71.49(11) . . ?
C4 N1 Ru2 125.92(14) . . ?
Ru1 N1 Ru2 77.71(6) . . ?
N1 C1 C2 109.92(18) . . ?
N1 C1 Ru2 70.67(11) . . ?
C2 C1 Ru2 123.61(15) . . ?
N1 C1 H1 116.8(14) . . ?
C2 C1 H1 118.3(13) . . ?
Ru2 C1 H1 108.8(13) . . ?
C1 C2 C3 103.68(18) . . ?
C1 C2 H2A 108.7(14) . . ?
C3 C2 H2A 109.6(14) . . ?
C1 C2 H2B 114.5(16) . . ?
C3 C2 H2B 110.8(15) . . ?
H2A C2 H2B 109(2) . . ?
C4 C3 C2 103.53(19) . . ?
C4 C3 H3A 113.8(18) . . ?
C2 C3 H3A 112.3(16) . . ?
C4 C3 H3B 111.3(16) . . ?
C2 C3 H3B 109.6(16) . . ?
H3A C3 H3B 106(2) . . ?
N1 C4 C3 105.63(18) . . ?
N1 C4 H4A 108.5(14) . . ?
C3 C4 H4A 111.1(15) . . ?
N1 C4 H4B 109.2(15) . . ?
C3 C4 H4B 115.3(15) . . ?
H4A C4 H4B 107(2) . . ?
C9 C5 C6 105.82(17) . . ?
C9 C5 C10 127.78(19) . . ?
C6 C5 C10 126.24(18) . . ?
C9 C5 Ru1 69.92(11) . . ?
C6 C5 Ru1 70.64(11) . . ?
C10 C5 Ru1 127.52(14) . . ?
C7 C6 C5 111.24(17) . . ?
C7 C6 Ru1 71.38(11) . . ?
C5 C6 Ru1 70.71(11) . . ?
C7 C6 H6 124.4 . . ?
C5 C6 H6 124.4 . . ?
Ru1 C6 H6 125.1 . . ?
C6 C7 C8 105.96(17) . . ?
C6 C7 C14 121.25(18) . . ?
C8 C7 C14 132.58(17) . . ?
C6 C7 Ru1 70.32(11) . . ?
C8 C7 Ru1 68.13(11) . . ?
C14 C7 Ru1 130.02(15) . . ?
C9 C8 C7 106.12(16) . . ?
C9 C8 C18 120.22(18) . . ?
C7 C8 C18 133.59(18) . . ?
C9 C8 Ru1 70.78(11) . . ?
C7 C8 Ru1 71.63(11) . . ?
C18 C8 Ru1 124.32(14) . . ?
C5 C9 C8 110.77(18) . . ?
C5 C9 Ru1 71.61(12) . . ?
C8 C9 Ru1 69.83(11) . . ?
C5 C9 H9 124.6 . . ?
C8 C9 H9 124.6 . . ?
Ru1 C9 H9 125.5 . . ?
C5 C10 C12 110.65(17) . . ?
C5 C10 C13 110.24(18) . . ?
C12 C10 C13 109.02(19) . . ?
C5 C10 C11 108.78(18) . . ?
C12 C10 C11 108.6(2) . . ?
C13 C10 C11 109.50(19) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C17 C14 C15 110.14(18) . . ?
C17 C14 C16 106.14(19) . . ?
C15 C14 C16 105.87(19) . . ?
C17 C14 C7 114.17(18) . . ?
C15 C14 C7 110.98(18) . . ?
C16 C14 C7 109.10(17) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C8 C18 C20 113.72(18) . . ?
C8 C18 C19 110.11(17) . . ?
C20 C18 C19 109.53(18) . . ?
C8 C18 C21 109.21(16) . . ?
C20 C18 C21 105.97(18) . . ?
C19 C18 C21 108.08(18) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C26 105.01(17) . . ?
C23 C22 C27 124.56(19) . . ?
C26 C22 C27 129.55(19) . . ?
C23 C22 Ru2 71.28(12) . . ?
C26 C22 Ru2 71.35(12) . . ?
C27 C22 Ru2 129.79(15) . . ?
C22 C23 C24 111.13(19) . . ?
C22 C23 Ru2 70.58(12) . . ?
C24 C23 Ru2 73.34(12) . . ?
C22 C23 H23 124.4 . . ?
C24 C23 H23 124.4 . . ?
Ru2 C23 H23 123.2 . . ?
C23 C24 C25 106.94(18) . . ?
C23 C24 C31 118.87(19) . . ?
C25 C24 C31 133.85(18) . . ?
C23 C24 Ru2 69.09(11) . . ?
C25 C24 Ru2 71.95(11) . . ?
C31 C24 Ru2 128.51(15) . . ?
C26 C25 C24 105.70(18) . . ?
C26 C25 C35 121.59(18) . . ?
C24 C25 C35 132.36(18) . . ?
C26 C25 Ru2 68.38(11) . . ?
C24 C25 Ru2 70.11(11) . . ?
C35 C25 Ru2 130.71(15) . . ?
C25 C26 C22 111.20(18) . . ?
C25 C26 Ru2 74.10(12) . . ?
C22 C26 Ru2 70.27(12) . . ?
C25 C26 H26 124.4 . . ?
C22 C26 H26 124.4 . . ?
Ru2 C26 H26 122.8 . . ?
C22 C27 C29 111.33(18) . . ?
C22 C27 C28 107.72(18) . . ?
C29 C27 C28 109.3(2) . . ?
C22 C27 C30 110.65(18) . . ?
C29 C27 C30 108.56(19) . . ?
C28 C27 C30 109.3(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C34 C31 C24 115.64(19) . . ?
C34 C31 C33 105.74(19) . . ?
C24 C31 C33 110.11(17) . . ?
C34 C31 C32 110.09(18) . . ?
C24 C31 C32 107.69(19) . . ?
C33 C31 C32 107.3(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C37 C35 C38 107.0(2) . . ?
C37 C35 C25 112.76(19) . . ?
C38 C35 C25 110.33(17) . . ?
C37 C35 C36 110.61(19) . . ?
C38 C35 C36 105.25(19) . . ?
C25 C35 C36 110.51(19) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
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
Ru1 N1 2.0554(17) . ?
Ru1 C8 2.1322(19) . ?
Ru1 C9 2.145(2) . ?
Ru1 C6 2.166(2) . ?
Ru1 C5 2.167(2) . ?
Ru1 C7 2.180(2) . ?
Ru1 Ru2 2.6290(3) . ?
Ru1 H101 1.81(2) . ?
Ru1 H102 1.69(3) . ?
Ru2 N1 2.1342(17) . ?
Ru2 C1 2.145(2) . ?
Ru2 C22 2.179(2) . ?
Ru2 C23 2.188(2) . ?
Ru2 C26 2.193(2) . ?
Ru2 C24 2.244(2) . ?
Ru2 C25 2.269(2) . ?
Ru2 H101 1.68(2) . ?
Ru2 H102 1.68(3) . ?
N1 C1 1.387(3) . ?
N1 C4 1.477(3) . ?
C1 C2 1.520(3) . ?
C1 H1 0.94(2) . ?
C2 C3 1.534(3) . ?
C2 H2A 1.02(3) . ?
C2 H2B 0.97(3) . ?
C3 C4 1.522(3) . ?
C3 H3A 0.95(3) . ?
C3 H3B 0.94(3) . ?
C4 H4A 0.98(3) . ?
C4 H4B 0.99(3) . ?
C5 C9 1.421(3) . ?
C5 C6 1.434(3) . ?
C5 C10 1.523(3) . ?
C6 C7 1.426(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.484(3) . ?
C7 C14 1.544(3) . ?
C8 C9 1.442(3) . ?
C8 C18 1.531(3) . ?
C9 H9 0.9500 . ?
C10 C12 1.528(3) . ?
C10 C13 1.530(3) . ?
C10 C11 1.532(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C17 1.533(3) . ?
C14 C15 1.541(3) . ?
C14 C16 1.541(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C20 1.532(3) . ?
C18 C19 1.535(3) . ?
C18 C21 1.538(3) . ?
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 C23 1.427(3) . ?
C22 C26 1.437(3) . ?
C22 C27 1.523(3) . ?
C23 C24 1.428(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.467(3) . ?
C24 C31 1.538(3) . ?
C25 C26 1.437(3) . ?
C25 C35 1.545(3) . ?
C26 H26 0.9500 . ?
C27 C29 1.527(3) . ?
C27 C28 1.528(3) . ?
C27 C30 1.535(3) . ?
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 C34 1.534(3) . ?
C31 C33 1.542(3) . ?
C31 C32 1.543(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.529(3) . ?
C35 C38 1.536(3) . ?
C35 C36 1.543(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 C2 2.7(2) . . . . ?
Ru1 N1 C1 C2 178.12(14) . . . . ?
Ru2 N1 C1 C2 -119.79(17) . . . . ?
C4 N1 C1 Ru2 122.53(15) . . . . ?
Ru1 N1 C1 Ru2 -62.09(11) . . . . ?
N1 C1 C2 C3 14.6(2) . . . . ?
Ru2 C1 C2 C3 -64.9(2) . . . . ?
C1 C2 C3 C4 -25.2(2) . . . . ?
C1 N1 C4 C3 -19.3(2) . . . . ?
Ru1 N1 C4 C3 165.76(14) . . . . ?
Ru2 N1 C4 C3 61.6(2) . . . . ?
C2 C3 C4 N1 27.4(2) . . . . ?
C9 C5 C6 C7 1.4(2) . . . . ?
C10 C5 C6 C7 177.06(19) . . . . ?
Ru1 C5 C6 C7 -60.07(15) . . . . ?
C9 C5 C6 Ru1 61.46(14) . . . . ?
C10 C5 C6 Ru1 -122.9(2) . . . . ?
C5 C6 C7 C8 0.6(2) . . . . ?
Ru1 C6 C7 C8 -59.09(13) . . . . ?
C5 C6 C7 C14 -174.75(19) . . . . ?
Ru1 C6 C7 C14 125.58(19) . . . . ?
C5 C6 C7 Ru1 59.67(15) . . . . ?
C6 C7 C8 C9 -2.3(2) . . . . ?
C14 C7 C8 C9 172.3(2) . . . . ?
Ru1 C7 C8 C9 -62.81(13) . . . . ?
C6 C7 C8 C18 -179.2(2) . . . . ?
C14 C7 C8 C18 -4.6(4) . . . . ?
Ru1 C7 C8 C18 120.3(2) . . . . ?
C6 C7 C8 Ru1 60.51(14) . . . . ?
C14 C7 C8 Ru1 -124.9(2) . . . . ?
C6 C5 C9 C8 -2.9(2) . . . . ?
C10 C5 C9 C8 -178.5(2) . . . . ?
Ru1 C5 C9 C8 59.02(15) . . . . ?
C6 C5 C9 Ru1 -61.94(14) . . . . ?
C10 C5 C9 Ru1 122.5(2) . . . . ?
C7 C8 C9 C5 3.3(2) . . . . ?
C18 C8 C9 C5 -179.30(18) . . . . ?
Ru1 C8 C9 C5 -60.08(15) . . . . ?
C7 C8 C9 Ru1 63.37(13) . . . . ?
C18 C8 C9 Ru1 -119.21(18) . . . . ?
C9 C5 C10 C12 -15.8(3) . . . . ?
C6 C5 C10 C12 169.5(2) . . . . ?
Ru1 C5 C10 C12 76.9(2) . . . . ?
C9 C5 C10 C13 -136.5(2) . . . . ?
C6 C5 C10 C13 48.8(3) . . . . ?
Ru1 C5 C10 C13 -43.7(3) . . . . ?
C9 C5 C10 C11 103.5(3) . . . . ?
C6 C5 C10 C11 -71.2(3) . . . . ?
Ru1 C5 C10 C11 -163.80(16) . . . . ?
C6 C7 C14 C17 -110.3(2) . . . . ?
C8 C7 C14 C17 75.8(3) . . . . ?
Ru1 C7 C14 C17 -20.6(3) . . . . ?
C6 C7 C14 C15 124.5(2) . . . . ?
C8 C7 C14 C15 -49.4(3) . . . . ?
Ru1 C7 C14 C15 -145.76(16) . . . . ?
C6 C7 C14 C16 8.2(3) . . . . ?
C8 C7 C14 C16 -165.7(2) . . . . ?
Ru1 C7 C14 C16 98.0(2) . . . . ?
C9 C8 C18 C20 144.8(2) . . . . ?
C7 C8 C18 C20 -38.7(3) . . . . ?
Ru1 C8 C18 C20 58.4(2) . . . . ?
C9 C8 C18 C19 -91.9(2) . . . . ?
C7 C8 C18 C19 84.7(3) . . . . ?
Ru1 C8 C18 C19 -178.25(15) . . . . ?
C9 C8 C18 C21 26.6(3) . . . . ?
C7 C8 C18 C21 -156.8(2) . . . . ?
Ru1 C8 C18 C21 -59.7(2) . . . . ?
C26 C22 C23 C24 1.4(2) . . . . ?
C27 C22 C23 C24 171.6(2) . . . . ?
Ru2 C22 C23 C24 -62.47(15) . . . . ?
C26 C22 C23 Ru2 63.87(14) . . . . ?
C27 C22 C23 Ru2 -126.0(2) . . . . ?
C22 C23 C24 C25 -1.6(2) . . . . ?
Ru2 C23 C24 C25 -62.41(14) . . . . ?
C22 C23 C24 C31 -175.79(18) . . . . ?
Ru2 C23 C24 C31 123.40(18) . . . . ?
C22 C23 C24 Ru2 60.81(15) . . . . ?
C23 C24 C25 C26 1.1(2) . . . . ?
C31 C24 C25 C26 174.1(2) . . . . ?
Ru2 C24 C25 C26 -59.43(14) . . . . ?
C23 C24 C25 C35 -171.9(2) . . . . ?
C31 C24 C25 C35 1.0(4) . . . . ?
Ru2 C24 C25 C35 127.5(2) . . . . ?
C23 C24 C25 Ru2 60.55(14) . . . . ?
C31 C24 C25 Ru2 -126.5(2) . . . . ?
C24 C25 C26 C22 -0.3(2) . . . . ?
C35 C25 C26 C22 173.69(19) . . . . ?
Ru2 C25 C26 C22 -60.86(15) . . . . ?
C24 C25 C26 Ru2 60.56(14) . . . . ?
C35 C25 C26 Ru2 -125.45(19) . . . . ?
C23 C22 C26 C25 -0.7(2) . . . . ?
C27 C22 C26 C25 -170.1(2) . . . . ?
Ru2 C22 C26 C25 63.17(15) . . . . ?
C23 C22 C26 Ru2 -63.82(14) . . . . ?
C27 C22 C26 Ru2 126.7(2) . . . . ?
C23 C22 C27 C29 172.1(2) . . . . ?
C26 C22 C27 C29 -20.2(3) . . . . ?
Ru2 C22 C27 C29 78.3(2) . . . . ?
C23 C22 C27 C28 -68.1(3) . . . . ?
C26 C22 C27 C28 99.6(3) . . . . ?
Ru2 C22 C27 C28 -161.90(18) . . . . ?
C23 C22 C27 C30 51.3(3) . . . . ?
C26 C22 C27 C30 -141.0(2) . . . . ?
Ru2 C22 C27 C30 -42.5(3) . . . . ?
C23 C24 C31 C34 -149.8(2) . . . . ?
C25 C24 C31 C34 38.0(3) . . . . ?
Ru2 C24 C31 C34 -64.5(3) . . . . ?
C23 C24 C31 C33 -30.0(3) . . . . ?
C25 C24 C31 C33 157.7(2) . . . . ?
Ru2 C24 C31 C33 55.3(3) . . . . ?
C23 C24 C31 C32 86.7(2) . . . . ?
C25 C24 C31 C32 -85.6(3) . . . . ?
Ru2 C24 C31 C32 171.96(16) . . . . ?
C26 C25 C35 C37 114.0(2) . . . . ?
C24 C25 C35 C37 -73.8(3) . . . . ?
Ru2 C25 C35 C37 26.4(3) . . . . ?
C26 C25 C35 C38 -5.6(3) . . . . ?
C24 C25 C35 C38 166.5(2) . . . . ?
Ru2 C25 C35 C38 -93.3(2) . . . . ?
C26 C25 C35 C36 -121.6(2) . . . . ?
C24 C25 C35 C36 50.5(3) . . . . ?
Ru2 C25 C35 C36 150.74(17) . . . . ?
