#------------------------------------------------------------------------------
#$Date: 2023-05-05 06:00:38 +0300 (Fri, 05 May 2023) $
#$Revision: 283402 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/23/7062345.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_7062345
loop_
_publ_author_name
'Liu, Ming'
'Xiong, Yan'
'Xu, Weixiu'
'Wang, Yong'
_publ_section_title
;
 Synthesis and structural and spectroscopic properties of a
 cyanido-bridged mixed-valence compound [Fe--NC--Ru--CN--Fe]
;
_journal_issue                   14
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6796
_journal_page_last               6803
_journal_paper_doi               10.1039/D3NJ00049D
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'C26 H28 N6 O4 Ru'
_chemical_formula_weight         589.61
_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   geom
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2023-02-17 deposited with the CCDC.	2023-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                96.368(2)
_cell_angle_beta                 105.641(4)
_cell_angle_gamma                100.922(2)
_cell_formula_units_Z            4
_cell_length_a                   10.373(3)
_cell_length_b                   15.745(4)
_cell_length_c                   17.176(5)
_cell_measurement_reflns_used    7768
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.0945
_cell_volume                     2613.2(13)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2016)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2016)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26124
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_min         2.094
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'RIGAKU/MSC(2004), CrystalClear Version 1.3.6'
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         11902
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0312P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0915
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9397
_reflns_number_total             11902
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj00049d2.cif
_cod_data_source_block           CCDC2233235
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7062344--7062348.cif.
;
_cod_original_cell_volume        2613.3(12)
_cod_database_code               7062345
_shelx_shelxl_version_number     2016/4
_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.
;
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 0.67216(2) 0.43512(2) 0.25046(2) 0.02609(7) Uani 1 1 d . . . . .
RU2 Ru 0.19333(2) 0.93192(2) 0.24359(2) 0.02322(7) Uani 1 1 d . . . . .
C1 C 0.4992(3) 0.47961(19) 0.19981(18) 0.0283(7) Uani 1 1 d . . . . .
C2 C 0.8470(3) 0.39335(19) 0.30234(19) 0.0302(7) Uani 1 1 d . . . . .
C3 C 0.9005(3) 0.5330(2) 0.1925(2) 0.0351(8) Uani 1 1 d . . . . .
H3A H 0.951180 0.535491 0.246700 0.042 Uiso 1 1 calc R U . . .
C4 C 0.9680(3) 0.5708(2) 0.1423(2) 0.0340(8) Uani 1 1 d . . . . .
H4A H 1.060894 0.598376 0.162440 0.041 Uiso 1 1 calc R U . . .
C5 C 0.8965(3) 0.56732(19) 0.06128(19) 0.0314(7) Uani 1 1 d . . . . .
C6 C 1.0909(4) 0.6408(2) 0.0279(2) 0.0512(10) Uani 1 1 d . . . . .
H6A H 1.114575 0.660856 -0.018282 0.077 Uiso 1 1 calc R U . . .
H6B H 1.110382 0.689885 0.071139 0.077 Uiso 1 1 calc R U . . .
H6C H 1.143935 0.599380 0.047060 0.077 Uiso 1 1 calc R U . . .
C7 C 0.7578(3) 0.5276(2) 0.03501(19) 0.0338(7) Uani 1 1 d . . . . .
H7A H 0.705802 0.525020 -0.018927 0.041 Uiso 1 1 calc R U . . .
C8 C 0.6978(3) 0.49186(19) 0.09044(18) 0.0302(7) Uani 1 1 d . . . . .
H8A H 0.604284 0.465675 0.072120 0.036 Uiso 1 1 calc R U . . .
C9 C 0.8262(3) 0.5571(2) 0.41393(19) 0.0338(8) Uani 1 1 d . . . . .
H9A H 0.837074 0.504437 0.431643 0.041 Uiso 1 1 calc R U . . .
C10 C 0.8856(3) 0.6333(2) 0.4694(2) 0.0402(8) Uani 1 1 d . . . . .
H10A H 0.933856 0.631849 0.523208 0.048 Uiso 1 1 calc R U . . .
C11 C 0.8724(3) 0.7128(2) 0.4440(2) 0.0346(8) Uani 1 1 d . . . . .
C12 C 0.9344(4) 0.8691(2) 0.4749(2) 0.0487(10) Uani 1 1 d . . . . .
H12A H 0.981798 0.914831 0.521242 0.073 Uiso 1 1 calc R U . . .
H12B H 0.980326 0.873972 0.433429 0.073 Uiso 1 1 calc R U . . .
H12C H 0.841442 0.874561 0.453134 0.073 Uiso 1 1 calc R U . . .
C13 C 0.7990(3) 0.7112(2) 0.3635(2) 0.0362(8) Uani 1 1 d . . . . .
H13A H 0.788856 0.763138 0.344159 0.043 Uiso 1 1 calc R U . . .
C14 C 0.7413(3) 0.6313(2) 0.3123(2) 0.0361(8) Uani 1 1 d . . . . .
H14A H 0.690925 0.631340 0.258546 0.043 Uiso 1 1 calc R U . . .
C15 C 0.6021(3) 0.2983(2) 0.3520(2) 0.0379(8) Uani 1 1 d . . . . .
H15A H 0.652613 0.269833 0.324967 0.046 Uiso 1 1 calc R U . . .
C16 C 0.5525(3) 0.2574(2) 0.4086(2) 0.0369(8) Uani 1 1 d . . . . .
H16A H 0.568207 0.202817 0.418601 0.044 Uiso 1 1 calc R U . . .
C17 C 0.4789(3) 0.2996(2) 0.4502(2) 0.0333(7) Uani 1 1 d . . . . .
C18 C 0.4488(4) 0.1866(2) 0.5296(2) 0.0525(10) Uani 1 1 d . . . . .
H18A H 0.407303 0.173163 0.571742 0.079 Uiso 1 1 calc R U . . .
H18B H 0.407472 0.141662 0.481932 0.079 Uiso 1 1 calc R U . . .
H18C H 0.545583 0.189426 0.549120 0.079 Uiso 1 1 calc R U . . .
C19 C 0.4562(3) 0.3795(2) 0.4309(2) 0.0406(8) Uani 1 1 d . . . . .
H19A H 0.406433 0.409132 0.457494 0.049 Uiso 1 1 calc R U . . .
C20 C 0.5070(3) 0.4154(2) 0.3726(2) 0.0344(7) Uani 1 1 d . . . . .
H20A H 0.488491 0.468638 0.359933 0.041 Uiso 1 1 calc R U . . .
C21 C 0.6780(3) 0.2803(2) 0.12905(19) 0.0311(7) Uani 1 1 d . . . . .
H21A H 0.770983 0.307372 0.144174 0.037 Uiso 1 1 calc R U . . .
C22 C 0.6311(3) 0.2048(2) 0.0715(2) 0.0342(7) Uani 1 1 d . . . . .
H22A H 0.690565 0.182506 0.047279 0.041 Uiso 1 1 calc R U . . .
C23 C 0.4917(3) 0.16188(19) 0.04998(19) 0.0327(7) Uani 1 1 d . . . . .
C24 C 0.3091(4) 0.0402(2) -0.0287(2) 0.0546(11) Uani 1 1 d . . . . .
H24A H 0.293673 -0.010246 -0.069861 0.082 Uiso 1 1 calc R U . . .
H24B H 0.290484 0.021416 0.019271 0.082 Uiso 1 1 calc R U . . .
H24C H 0.249317 0.077387 -0.049546 0.082 Uiso 1 1 calc R U . . .
C25 C 0.4069(3) 0.1984(2) 0.0862(2) 0.0353(8) Uani 1 1 d . . . . .
H25A H 0.313940 0.171851 0.072962 0.042 Uiso 1 1 calc R U . . .
C26 C 0.4626(3) 0.2753(2) 0.1427(2) 0.0332(7) Uani 1 1 d . . . . .
H26A H 0.404312 0.299414 0.166584 0.040 Uiso 1 1 calc R U . . .
C27 C 0.1958(3) 0.88890(19) 0.12719(19) 0.0283(7) Uani 1 1 d . . . . .
C28 C 0.1974(3) 0.97581(19) 0.36068(19) 0.0268(7) Uani 1 1 d . . . . .
C29 C -0.0784(3) 0.8031(2) 0.1551(2) 0.0336(8) Uani 1 1 d . . . . .
H29A H -0.022924 0.777655 0.129751 0.040 Uiso 1 1 calc R U . . .
C30 C -0.2158(3) 0.7622(2) 0.1340(2) 0.0377(8) Uani 1 1 d . . . . .
H30A H -0.250837 0.710247 0.096220 0.045 Uiso 1 1 calc R U . . .
C31 C -0.3000(3) 0.7995(2) 0.1695(2) 0.0329(7) Uani 1 1 d . . . . .
C32 C -0.5026(3) 0.6885(2) 0.0954(2) 0.0534(11) Uani 1 1 d . . . . .
H32A H -0.598382 0.673023 0.091581 0.080 Uiso 1 1 calc R U . . .
H32B H -0.493017 0.698772 0.042916 0.080 Uiso 1 1 calc R U . . .
H32C H -0.460331 0.641480 0.111623 0.080 Uiso 1 1 calc R U . . .
C33 C -0.2412(3) 0.8761(2) 0.2263(2) 0.0372(8) Uani 1 1 d . . . . .
H33A H -0.295188 0.902810 0.251899 0.045 Uiso 1 1 calc R U . . .
C34 C -0.1038(3) 0.91233(19) 0.2447(2) 0.0316(7) Uani 1 1 d . . . . .
H34A H -0.066677 0.963784 0.282995 0.038 Uiso 1 1 calc R U . . .
C35 C 0.0668(3) 1.0557(2) 0.13691(19) 0.0310(7) Uani 1 1 d . . . . .
H35A H 0.024368 1.003719 0.099909 0.037 Uiso 1 1 calc R U . . .
C36 C 0.0363(3) 1.1318(2) 0.1141(2) 0.0355(8) Uani 1 1 d . . . . .
H36A H -0.025661 1.130826 0.063383 0.043 Uiso 1 1 calc R U . . .
C37 C 0.0992(3) 1.2105(2) 0.1680(2) 0.0327(7) Uani 1 1 d . . . . .
C38 C 0.1301(4) 1.3661(2) 0.1945(2) 0.0498(10) Uani 1 1 d . . . . .
H38A H 0.095787 1.411855 0.168982 0.075 Uiso 1 1 calc R U . . .
H38B H 0.111208 1.365679 0.246217 0.075 Uiso 1 1 calc R U . . .
H38C H 0.227589 1.376365 0.203354 0.075 Uiso 1 1 calc R U . . .
C39 C 0.1905(3) 1.2080(2) 0.2421(2) 0.0330(7) Uani 1 1 d . . . . .
H39A H 0.235150 1.259512 0.279299 0.040 Uiso 1 1 calc R U . . .
C40 C 0.2152(3) 1.12860(19) 0.26072(19) 0.0289(7) Uani 1 1 d . . . . .
H40A H 0.276899 1.128359 0.311242 0.035 Uiso 1 1 calc R U . . .
C41 C 0.4629(3) 1.0298(2) 0.22685(19) 0.0314(7) Uani 1 1 d . . . . .
H41A H 0.406796 1.032282 0.175214 0.038 Uiso 1 1 calc R U . . .
C42 C 0.6015(3) 1.0705(2) 0.2477(2) 0.0321(7) Uani 1 1 d . . . . .
H42A H 0.636313 1.100199 0.211172 0.039 Uiso 1 1 calc R U . . .
C43 C 0.6868(3) 1.0662(2) 0.3237(2) 0.0315(7) Uani 1 1 d . . . . .
C44 C 0.8887(4) 1.1493(2) 0.3006(2) 0.0527(11) Uani 1 1 d . . . . .
H44A H 0.985458 1.169050 0.328241 0.079 Uiso 1 1 calc R U . . .
H44B H 0.874730 1.112517 0.249224 0.079 Uiso 1 1 calc R U . . .
H44C H 0.849487 1.199093 0.290836 0.079 Uiso 1 1 calc R U . . .
C45 C 0.6303(3) 1.0227(2) 0.37630(19) 0.0322(7) Uani 1 1 d . . . . .
H45A H 0.684639 1.018629 0.427908 0.039 Uiso 1 1 calc R U . . .
C46 C 0.4917(3) 0.98560(19) 0.35064(18) 0.0292(7) Uani 1 1 d . . . . .
H46A H 0.454751 0.957182 0.387061 0.035 Uiso 1 1 calc R U . . .
C47 C 0.3094(3) 0.7667(2) 0.25438(19) 0.0307(7) Uani 1 1 d . . . . .
H47A H 0.355667 0.789170 0.219018 0.037 Uiso 1 1 calc R U . . .
C48 C 0.3290(3) 0.6880(2) 0.2781(2) 0.0373(8) Uani 1 1 d . . . . .
H48A H 0.387350 0.658773 0.259055 0.045 Uiso 1 1 calc R U . . .
C49 C 0.2608(3) 0.6528(2) 0.3307(2) 0.0331(7) Uani 1 1 d . . . . .
C50 C 0.2123(4) 0.5391(2) 0.4055(3) 0.0562(11) Uani 1 1 d . . . . .
H50A H 0.237002 0.484969 0.416597 0.084 Uiso 1 1 calc R U . . .
H50B H 0.236721 0.579562 0.456128 0.084 Uiso 1 1 calc R U . . .
H50C H 0.115031 0.528225 0.379599 0.084 Uiso 1 1 calc R U . . .
C51 C 0.1753(3) 0.6989(2) 0.3565(2) 0.0331(7) Uani 1 1 d . . . . .
H51A H 0.127837 0.677728 0.391832 0.040 Uiso 1 1 calc R U . . .
C52 C 0.1608(3) 0.7765(2) 0.3296(2) 0.0335(7) Uani 1 1 d . . . . .
H52A H 0.101224 0.805959 0.347131 0.040 Uiso 1 1 calc R U . . .
N1 N 0.4044(3) 0.50704(19) 0.17074(17) 0.0401(7) Uani 1 1 d . . . . .
N2 N 0.9446(3) 0.37087(19) 0.33315(18) 0.0431(7) Uani 1 1 d . . . . .
N3 N 0.7667(2) 0.49268(15) 0.16942(15) 0.0268(6) Uani 1 1 d . . . . .
N4 N 0.7528(3) 0.55353(16) 0.33484(15) 0.0287(6) Uani 1 1 d . . . . .
N5 N 0.5824(3) 0.37653(16) 0.33316(15) 0.0294(6) Uani 1 1 d . . . . .
N6 N 0.5957(2) 0.31741(15) 0.16504(15) 0.0275(6) Uani 1 1 d . . . . .
N7 N 0.1995(3) 0.86587(18) 0.06205(17) 0.0388(7) Uani 1 1 d . . . . .
N8 N 0.2064(3) 0.99823(19) 0.42867(18) 0.0439(7) Uani 1 1 d . . . . .
N9 N -0.0194(2) 0.87737(15) 0.21008(15) 0.0257(5) Uani 1 1 d . . . . .
N10 N 0.1548(2) 1.05099(15) 0.20978(15) 0.0260(5) Uani 1 1 d . . . . .
N11 N 0.4052(2) 0.98709(15) 0.27693(15) 0.0259(5) Uani 1 1 d . . . . .
N12 N 0.2264(2) 0.81274(15) 0.27994(15) 0.0260(5) Uani 1 1 d . . . . .
O1 O 0.9485(2) 0.59971(16) 0.00409(14) 0.0467(7) Uani 1 1 d . . . . .
O2 O 0.4278(2) 0.26909(17) 0.50871(15) 0.0483(7) Uani 1 1 d . . . . .
O3 O 0.9339(3) 0.78575(15) 0.50002(15) 0.0542(7) Uani 1 1 d . . . . .
O4 O 0.4511(2) 0.08837(14) -0.00747(15) 0.0484(7) Uani 1 1 d . . . . .
O5 O -0.4368(2) 0.76660(16) 0.15501(17) 0.0508(7) Uani 1 1 d . . . . .
O6 O 0.0643(3) 1.28336(15) 0.14249(16) 0.0505(7) Uani 1 1 d . . . . .
O7 O 0.8236(2) 1.10037(17) 0.35075(15) 0.0488(7) Uani 1 1 d . . . . .
O8 O 0.2845(3) 0.57608(15) 0.35213(17) 0.0522(7) Uani 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'
O O 0.0106 0.0060 '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
C2 RU1 C1 178.79(11) . . ?
C2 RU1 N3 89.92(11) . . ?
C1 RU1 N3 89.77(11) . . ?
C2 RU1 N5 88.56(11) . . ?
C1 RU1 N5 91.75(11) . . ?
N3 RU1 N5 178.47(10) . . ?
C2 RU1 N6 90.06(11) . . ?
C1 RU1 N6 91.12(11) . . ?
N3 RU1 N6 89.77(9) . . ?
N5 RU1 N6 90.32(9) . . ?
C2 RU1 N4 89.24(11) . . ?
C1 RU1 N4 89.58(11) . . ?
N3 RU1 N4 89.02(9) . . ?
N5 RU1 N4 90.87(9) . . ?
N6 RU1 N4 178.61(9) . . ?
C28 RU2 C27 178.20(11) . . ?
C28 RU2 N11 88.46(10) . . ?
C27 RU2 N11 89.77(10) . . ?
C28 RU2 N10 90.04(11) . . ?
C27 RU2 N10 90.25(11) . . ?
N11 RU2 N10 89.41(9) . . ?
C28 RU2 N12 88.38(11) . . ?
C27 RU2 N12 91.38(11) . . ?
N11 RU2 N12 92.04(9) . . ?
N10 RU2 N12 177.83(9) . . ?
C28 RU2 N9 91.47(10) . . ?
C27 RU2 N9 90.30(10) . . ?
N11 RU2 N9 179.64(10) . . ?
N10 RU2 N9 90.24(9) . . ?
N12 RU2 N9 88.31(9) . . ?
N1 C1 RU1 177.8(3) . . ?
N2 C2 RU1 178.4(3) . . ?
N3 C3 C4 124.9(3) . . ?
N3 C3 H3A 117.6 . . ?
C4 C3 H3A 117.6 . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 H4A 120.5 . . ?
O1 C5 C4 126.2(3) . . ?
O1 C5 C7 115.7(3) . . ?
C4 C5 C7 118.1(3) . . ?
O1 C6 H6A 109.5 . . ?
O1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
O1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 C8 118.8(3) . . ?
C5 C7 H7A 120.6 . . ?
C8 C7 H7A 120.6 . . ?
N3 C8 C7 124.0(3) . . ?
N3 C8 H8A 118.0 . . ?
C7 C8 H8A 118.0 . . ?
N4 C9 C10 124.1(3) . . ?
N4 C9 H9A 117.9 . . ?
C10 C9 H9A 117.9 . . ?
C9 C10 C11 118.9(3) . . ?
C9 C10 H10A 120.5 . . ?
C11 C10 H10A 120.5 . . ?
O3 C11 C13 125.0(3) . . ?
O3 C11 C10 116.8(3) . . ?
C13 C11 C10 118.1(3) . . ?
O3 C12 H12A 109.5 . . ?
O3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C11 119.0(3) . . ?
C14 C13 H13A 120.5 . . ?
C11 C13 H13A 120.5 . . ?
N4 C14 C13 124.3(3) . . ?
N4 C14 H14A 117.8 . . ?
C13 C14 H14A 117.8 . . ?
N5 C15 C16 124.5(3) . . ?
N5 C15 H15A 117.7 . . ?
C16 C15 H15A 117.7 . . ?
C15 C16 C17 118.4(3) . . ?
C15 C16 H16A 120.8 . . ?
C17 C16 H16A 120.8 . . ?
O2 C17 C19 117.1(3) . . ?
O2 C17 C16 125.1(3) . . ?
C19 C17 C16 117.8(3) . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C17 120.4(3) . . ?
C20 C19 H19A 119.8 . . ?
C17 C19 H19A 119.8 . . ?
N5 C20 C19 122.6(3) . . ?
N5 C20 H20A 118.7 . . ?
C19 C20 H20A 118.7 . . ?
N6 C21 C22 123.5(3) . . ?
N6 C21 H21A 118.2 . . ?
C22 C21 H21A 118.2 . . ?
C21 C22 C23 118.7(3) . . ?
C21 C22 H22A 120.6 . . ?
C23 C22 H22A 120.6 . . ?
O4 C23 C25 125.3(3) . . ?
O4 C23 C22 116.1(3) . . ?
C25 C23 C22 118.5(3) . . ?
O4 C24 H24A 109.5 . . ?
O4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 C26 118.8(3) . . ?
C23 C25 H25A 120.6 . . ?
C26 C25 H25A 120.6 . . ?
N6 C26 C25 124.0(3) . . ?
N6 C26 H26A 118.0 . . ?
C25 C26 H26A 118.0 . . ?
N7 C27 RU2 178.7(3) . . ?
N8 C28 RU2 175.8(3) . . ?
N9 C29 C30 124.2(3) . . ?
N9 C29 H29A 117.9 . . ?
C30 C29 H29A 117.9 . . ?
C31 C30 C29 118.9(3) . . ?
C31 C30 H30A 120.6 . . ?
C29 C30 H30A 120.6 . . ?
O5 C31 C30 125.5(3) . . ?
O5 C31 C33 116.7(3) . . ?
C30 C31 C33 117.8(3) . . ?
O5 C32 H32A 109.5 . . ?
O5 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O5 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C31 119.9(3) . . ?
C34 C33 H33A 120.1 . . ?
C31 C33 H33A 120.1 . . ?
N9 C34 C33 123.4(3) . . ?
N9 C34 H34A 118.3 . . ?
C33 C34 H34A 118.3 . . ?
N10 C35 C36 124.4(3) . . ?
N10 C35 H35A 117.8 . . ?
C36 C35 H35A 117.8 . . ?
C35 C36 C37 119.0(3) . . ?
C35 C36 H36A 120.5 . . ?
C37 C36 H36A 120.5 . . ?
O6 C37 C39 125.7(3) . . ?
O6 C37 C36 116.4(3) . . ?
C39 C37 C36 118.0(3) . . ?
O6 C38 H38A 109.5 . . ?
O6 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O6 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C37 119.6(3) . . ?
C40 C39 H39A 120.2 . . ?
C37 C39 H39A 120.2 . . ?
N10 C40 C39 123.7(3) . . ?
N10 C40 H40A 118.1 . . ?
C39 C40 H40A 118.1 . . ?
N11 C41 C42 123.8(3) . . ?
N11 C41 H41A 118.1 . . ?
C42 C41 H41A 118.1 . . ?
C43 C42 C41 118.8(3) . . ?
C43 C42 H42A 120.6 . . ?
C41 C42 H42A 120.6 . . ?
O7 C43 C45 116.5(3) . . ?
O7 C43 C42 124.9(3) . . ?
C45 C43 C42 118.6(3) . . ?
O7 C44 H44A 109.5 . . ?
O7 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O7 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C43 118.4(3) . . ?
C46 C45 H45A 120.8 . . ?
C43 C45 H45A 120.8 . . ?
N11 C46 C45 125.1(3) . . ?
N11 C46 H46A 117.4 . . ?
C45 C46 H46A 117.4 . . ?
N12 C47 C48 123.3(3) . . ?
N12 C47 H47A 118.3 . . ?
C48 C47 H47A 118.3 . . ?
C47 C48 C49 119.5(3) . . ?
C47 C48 H48A 120.2 . . ?
C49 C48 H48A 120.2 . . ?
O8 C49 C51 125.6(3) . . ?
O8 C49 C48 116.9(3) . . ?
C51 C49 C48 117.6(3) . . ?
O8 C50 H50A 109.5 . . ?
O8 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O8 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C49 119.3(3) . . ?
C52 C51 H51A 120.3 . . ?
C49 C51 H51A 120.3 . . ?
N12 C52 C51 124.5(3) . . ?
N12 C52 H52A 117.7 . . ?
C51 C52 H52A 117.7 . . ?
C3 N3 C8 115.1(3) . . ?
C3 N3 RU1 122.3(2) . . ?
C8 N3 RU1 122.62(19) . . ?
C14 N4 C9 115.5(3) . . ?
C14 N4 RU1 121.8(2) . . ?
C9 N4 RU1 122.6(2) . . ?
C15 N5 C20 116.1(3) . . ?
C15 N5 RU1 120.9(2) . . ?
C20 N5 RU1 122.9(2) . . ?
C26 N6 C21 116.4(3) . . ?
C26 N6 RU1 121.7(2) . . ?
C21 N6 RU1 121.87(19) . . ?
C29 N9 C34 115.9(2) . . ?
C29 N9 RU2 121.76(19) . . ?
C34 N9 RU2 122.3(2) . . ?
C40 N10 C35 115.3(3) . . ?
C40 N10 RU2 121.7(2) . . ?
C35 N10 RU2 122.95(19) . . ?
C41 N11 C46 115.3(2) . . ?
C41 N11 RU2 121.8(2) . . ?
C46 N11 RU2 122.82(19) . . ?
C52 N12 C47 115.7(3) . . ?
C52 N12 RU2 120.2(2) . . ?
C47 N12 RU2 124.0(2) . . ?
C5 O1 C6 117.9(3) . . ?
C17 O2 C18 118.4(3) . . ?
C11 O3 C12 118.9(3) . . ?
C23 O4 C24 117.7(3) . . ?
C31 O5 C32 118.6(3) . . ?
C37 O6 C38 118.3(3) . . ?
C43 O7 C44 119.6(3) . . ?
C49 O8 C50 116.8(3) . . ?
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 C2 2.055(3) . ?
RU1 C1 2.058(3) . ?
RU1 N3 2.097(2) . ?
RU1 N5 2.101(2) . ?
RU1 N6 2.105(2) . ?
RU1 N4 2.105(2) . ?
RU2 C28 2.039(3) . ?
RU2 C27 2.047(3) . ?
RU2 N11 2.098(2) . ?
RU2 N10 2.100(3) . ?
RU2 N12 2.102(3) . ?
RU2 N9 2.104(2) . ?
C1 N1 1.160(4) . ?
C2 N2 1.149(4) . ?
C3 N3 1.342(4) . ?
C3 C4 1.367(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.378(4) . ?
C4 H4A 0.9300 . ?
C5 O1 1.345(3) . ?
C5 C7 1.382(4) . ?
C6 O1 1.422(4) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.385(4) . ?
C7 H7A 0.9300 . ?
C8 N3 1.349(4) . ?
C8 H8A 0.9300 . ?
C9 N4 1.356(4) . ?
C9 C10 1.370(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.389(5) . ?
C10 H10A 0.9300 . ?
C11 O3 1.341(3) . ?
C11 C13 1.382(4) . ?
C12 O3 1.425(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.378(4) . ?
C13 H13A 0.9300 . ?
C14 N4 1.342(4) . ?
C14 H14A 0.9300 . ?
C15 N5 1.345(4) . ?
C15 C16 1.383(4) . ?
C15 H15A 0.9300 . ?
C16 C17 1.383(4) . ?
C16 H16A 0.9300 . ?
C17 O2 1.349(4) . ?
C17 C19 1.382(5) . ?
C18 O2 1.425(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.377(4) . ?
C19 H19A 0.9300 . ?
C20 N5 1.350(4) . ?
C20 H20A 0.9300 . ?
C21 N6 1.359(4) . ?
C21 C22 1.374(4) . ?
C21 H21A 0.9300 . ?
C22 C23 1.404(4) . ?
C22 H22A 0.9300 . ?
C23 O4 1.352(3) . ?
C23 C25 1.378(4) . ?
C24 O4 1.450(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.383(4) . ?
C25 H25A 0.9300 . ?
C26 N6 1.343(4) . ?
C26 H26A 0.9300 . ?
C27 N7 1.150(4) . ?
C28 N8 1.155(4) . ?
C29 N9 1.344(4) . ?
C29 C30 1.378(4) . ?
C29 H29A 0.9300 . ?
C30 C31 1.372(4) . ?
C30 H30A 0.9300 . ?
C31 O5 1.360(3) . ?
C31 C33 1.384(4) . ?
C32 O5 1.432(4) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.366(4) . ?
C33 H33A 0.9300 . ?
C34 N9 1.347(4) . ?
C34 H34A 0.9300 . ?
C35 N10 1.355(4) . ?
C35 C36 1.367(4) . ?
C35 H35A 0.9300 . ?
C36 C37 1.390(4) . ?
C36 H36A 0.9300 . ?
C37 O6 1.350(4) . ?
C37 C39 1.376(4) . ?
C38 O6 1.427(4) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.377(4) . ?
C39 H39A 0.9300 . ?
C40 N10 1.352(3) . ?
C40 H40A 0.9300 . ?
C41 N11 1.343(4) . ?
C41 C42 1.388(4) . ?
C41 H41A 0.9300 . ?
C42 C43 1.383(4) . ?
C42 H42A 0.9300 . ?
C43 O7 1.349(3) . ?
C43 C45 1.377(4) . ?
C44 O7 1.433(4) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.373(4) . ?
C45 H45A 0.9300 . ?
C46 N11 1.346(4) . ?
C46 H46A 0.9300 . ?
C47 N12 1.353(4) . ?
C47 C48 1.380(4) . ?
C47 H47A 0.9300 . ?
C48 C49 1.389(4) . ?
C48 H48A 0.9300 . ?
C49 O8 1.348(4) . ?
C49 C51 1.377(4) . ?
C50 O8 1.437(4) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C52 1.374(4) . ?
C51 H51A 0.9300 . ?
C52 N12 1.338(4) . ?
C52 H52A 0.9300 . ?
