#------------------------------------------------------------------------------
#$Date: 2022-04-05 00:56:00 +0300 (Tue, 05 Apr 2022) $
#$Revision: 274330 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/99/7129923.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_7129923
loop_
_publ_author_name
'Miller-Clark, Lyndsy A'
'Raghavan, Adharsh'
'Clendening, Reese'
'Ren, Tong'
_publ_section_title
;
 Phenylene as an Efficient Mediator for Intermetallic Electronic Coupling
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC00949H
_journal_year                    2022
_chemical_formula_moiety         '2(C51 H41 N9 Ru2), C5 H12, C4 H8 O2'
_chemical_formula_sum            'C111 H102 N18 O2 Ru4'
_chemical_formula_weight         2124.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2022-02-02 deposited with the CCDC.	2022-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.0991(18)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.8877(5)
_cell_length_b                   20.4352(9)
_cell_length_c                   19.6259(9)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.1539
_cell_measurement_theta_min      2.6636
_cell_volume                     4678.5(4)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2020)'
_computing_data_collection       'Apex3 v2019.11-0 (Bruker, 2020)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2020)'
_computing_structure_refinement
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev1183 (Hübschle et al., 2011)
;
_computing_structure_solution    'SHELXM (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Bruker AXS D8 Quest diffractometer with PhotonII charge-integrating pixel 
array detector (CPAD)
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            233241
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.186
_diffrn_reflns_theta_min         2.338
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.7093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D. (2015). J. Appl. Cryst. 48, 3-10.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       block
_exptl_crystal_F_000             2172
_exptl_crystal_size_max          0.618
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.181
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     765
_refine_ls_number_reflns         17892
_refine_ls_number_restraints     312
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0267P)²+4.0388P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0744
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15103
_reflns_number_total             17892
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc00949h3.cif
_cod_data_source_block           LAM_1_35_0m
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7129923
_shelx_shelxl_version_number     2018/1
_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   0.672
_shelx_estimated_absorpt_t_max   0.884
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.64965(2) 0.54694(2) 0.21179(2) 0.01865(3) Uani 1 1 d . . . . .
Ru2 Ru 0.60846(2) 0.65592(2) 0.25957(2) 0.01747(3) Uani 1 1 d . . . . .
N1 N 0.62054(11) 0.58764(6) 0.11494(7) 0.0210(2) Uani 1 1 d . . . . .
N2 N 0.63799(10) 0.69132(6) 0.16743(6) 0.0200(2) Uani 1 1 d . . . . .
N3 N 0.81050(11) 0.59862(7) 0.22245(7) 0.0232(2) Uani 1 1 d . . . . .
N4 N 0.76920(11) 0.66971(7) 0.30693(7) 0.0223(2) Uani 1 1 d . . . . .
N5 N 0.66497(12) 0.51463(6) 0.31652(7) 0.0234(2) Uani 1 1 d . . . . .
N6 N 0.56806(11) 0.60951(6) 0.34108(6) 0.0199(2) Uani 1 1 d . . . . .
N7 N 0.48565(11) 0.51512(6) 0.20220(7) 0.0207(2) Uani 1 1 d . . . . .
N8 N 0.44383(10) 0.62746(6) 0.20158(7) 0.0197(2) Uani 1 1 d . . . . .
N9 N 0.52739(13) 0.79248(7) 0.30819(8) 0.0303(3) Uani 1 1 d . . . . .
C1 C 0.74818(15) 0.46798(8) 0.19597(9) 0.0270(3) Uani 1 1 d . . . . .
C2 C 0.68866(17) 0.41825(9) 0.15476(9) 0.0314(3) Uani 1 1 d . . . . .
H2 H 0.610368 0.424826 0.134192 0.038 Uiso 1 1 calc R U . . .
C3 C 0.7415(2) 0.35922(10) 0.14314(12) 0.0442(5) Uani 1 1 d . . . . .
H3 H 0.698524 0.325941 0.116019 0.053 Uiso 1 1 calc R U . . .
C4 C 0.8561(2) 0.34913(11) 0.17098(14) 0.0524(6) Uani 1 1 d . . . . .
H4 H 0.892706 0.309469 0.162389 0.063 Uiso 1 1 calc R U . . .
C5 C 0.9165(2) 0.39737(12) 0.21133(13) 0.0501(6) Uani 1 1 d . . . . .
H5 H 0.995373 0.390759 0.230485 0.060 Uiso 1 1 calc R U . . .
C6 C 0.86382(17) 0.45589(10) 0.22460(11) 0.0374(4) Uani 1 1 d . . . . .
H6 H 0.906972 0.487990 0.253453 0.045 Uiso 1 1 calc R U . . .
C7 C 0.60407(15) 0.55129(8) 0.05578(8) 0.0276(3) Uani 1 1 d . . . . .
H7 H 0.597615 0.505188 0.059933 0.033 Uiso 1 1 calc R U . . .
C8 C 0.59622(17) 0.57708(9) -0.00945(9) 0.0322(3) Uani 1 1 d . . . . .
H8 H 0.584878 0.549399 -0.049073 0.039 Uiso 1 1 calc R U . . .
C9 C 0.60522(16) 0.64492(9) -0.01662(8) 0.0306(3) Uani 1 1 d . . . . .
H9 H 0.600227 0.664145 -0.061177 0.037 Uiso 1 1 calc R U . . .
C10 C 0.62134(14) 0.68301(8) 0.04177(8) 0.0263(3) Uani 1 1 d . . . . .
H10 H 0.628523 0.729055 0.037513 0.032 Uiso 1 1 calc R U . . .
C11 C 0.62760(12) 0.65483(7) 0.10911(8) 0.0208(2) Uani 1 1 d . . . . .
C12 C 0.66122(14) 0.75947(8) 0.15901(8) 0.0239(3) Uani 1 1 d . . . . .
C13 C 0.77434(16) 0.77867(9) 0.16295(9) 0.0319(3) Uani 1 1 d . . . . .
H13 H 0.834202 0.747214 0.171999 0.038 Uiso 1 1 calc R U . . .
C14 C 0.7998(2) 0.84443(11) 0.15357(11) 0.0440(5) Uani 1 1 d . . . . .
H14 H 0.877140 0.857814 0.156589 0.053 Uiso 1 1 calc R U . . .
C15 C 0.7123(3) 0.89002(10) 0.13989(12) 0.0521(6) Uani 1 1 d . . . . .
H15 H 0.729548 0.934618 0.132850 0.062 Uiso 1 1 calc R U . . .
C16 C 0.6004(2) 0.87085(10) 0.13645(13) 0.0496(6) Uani 1 1 d . . . . .
H16 H 0.540740 0.902412 0.127333 0.060 Uiso 1 1 calc R U . . .
C17 C 0.57402(18) 0.80572(9) 0.14622(10) 0.0346(4) Uani 1 1 d . . . . .
H17 H 0.496645 0.792856 0.144164 0.042 Uiso 1 1 calc R U . . .
C18 C 0.87897(14) 0.58788(9) 0.17550(9) 0.0288(3) Uani 1 1 d . . . . .
H18 H 0.849962 0.561311 0.136332 0.035 Uiso 1 1 calc R U . . .
C19 C 0.98738(15) 0.61304(11) 0.18121(10) 0.0356(4) Uani 1 1 d . . . . .
H19 H 1.030122 0.606230 0.145603 0.043 Uiso 1 1 calc R U . . .
C20 C 1.03325(15) 0.64880(10) 0.24046(11) 0.0366(4) Uani 1 1 d . . . . .
H20 H 1.110830 0.662891 0.248270 0.044 Uiso 1 1 calc R U . . .
C21 C 0.96515(14) 0.66344(9) 0.28739(10) 0.0302(3) Uani 1 1 d . . . . .
H21 H 0.995653 0.686964 0.328553 0.036 Uiso 1 1 calc R U . . .
C22 C 0.84850(12) 0.64314(8) 0.27400(8) 0.0232(3) Uani 1 1 d . . . . .
C23 C 0.80799(13) 0.71064(9) 0.36583(8) 0.0276(3) Uani 1 1 d . . . . .
C24 C 0.8277(2) 0.68395(14) 0.43181(10) 0.0481(6) Uani 1 1 d . . . . .
H24 H 0.814006 0.638763 0.438153 0.058 Uiso 1 1 calc R U . . .
C25 C 0.8680(2) 0.72401(17) 0.48918(11) 0.0610(8) Uani 1 1 d . . . . .
H25 H 0.882065 0.705663 0.534506 0.073 Uiso 1 1 calc R U . . .
C26 C 0.8874(2) 0.78914(16) 0.48084(13) 0.0572(7) Uani 1 1 d . . . . .
H26 H 0.915516 0.815811 0.520065 0.069 Uiso 1 1 calc R U . . .
C27 C 0.8659(2) 0.81590(13) 0.41522(13) 0.0542(6) Uani 1 1 d . . . . .
H27 H 0.878706 0.861260 0.409279 0.065 Uiso 1 1 calc R U . . .
C28 C 0.82568(18) 0.77691(10) 0.35755(11) 0.0404(4) Uani 1 1 d . . . . .
H28 H 0.810319 0.795763 0.312470 0.049 Uiso 1 1 calc R U . . .
C29 C 0.70511(19) 0.45420(9) 0.33876(10) 0.0368(4) Uani 1 1 d . . . . .
H29 H 0.738708 0.428251 0.307830 0.044 Uiso 1 1 calc R U . . .
C30 C 0.7004(2) 0.42828(11) 0.40268(11) 0.0474(6) Uani 1 1 d . . . . .
H30 H 0.730113 0.385863 0.415097 0.057 Uiso 1 1 calc R U . . .
C31 C 0.6512(2) 0.46515(10) 0.44911(10) 0.0402(5) Uani 1 1 d . . . . .
H31 H 0.648630 0.448903 0.494135 0.048 Uiso 1 1 calc R U . . .
C32 C 0.60695(16) 0.52497(9) 0.42843(8) 0.0298(3) Uani 1 1 d . . . . .
H32 H 0.572260 0.550539 0.459157 0.036 Uiso 1 1 calc R U . . .
C33 C 0.61212(13) 0.54968(7) 0.36112(8) 0.0219(3) Uani 1 1 d . . . . .
C34 C 0.47817(13) 0.63154(7) 0.37448(7) 0.0211(3) Uani 1 1 d . . . . .
C35 C 0.37088(14) 0.60156(9) 0.35701(8) 0.0263(3) Uani 1 1 d . . . . .
H35 H 0.360362 0.565761 0.325551 0.032 Uiso 1 1 calc R U . . .
C36 C 0.27969(15) 0.62373(10) 0.38528(9) 0.0319(3) Uani 1 1 d . . . . .
H36 H 0.206370 0.603970 0.372220 0.038 Uiso 1 1 calc R U . . .
C37 C 0.29565(16) 0.67483(10) 0.43270(10) 0.0331(4) Uani 1 1 d . . . . .
H37 H 0.233364 0.689990 0.452325 0.040 Uiso 1 1 calc R U . . .
C38 C 0.40221(17) 0.70360(9) 0.45132(10) 0.0333(4) Uani 1 1 d . . . . .
H38 H 0.413191 0.738027 0.484462 0.040 Uiso 1 1 calc R U . . .
C39 C 0.49364(15) 0.68271(8) 0.42206(9) 0.0272(3) Uani 1 1 d . . . . .
H39 H 0.566333 0.703310 0.434514 0.033 Uiso 1 1 calc R U . . .
C40 C 0.45031(15) 0.45188(8) 0.20670(9) 0.0259(3) Uani 1 1 d . . . . .
H40 H 0.506899 0.418679 0.217342 0.031 Uiso 1 1 calc R U . . .
C41 C 0.33757(15) 0.43414(8) 0.19663(10) 0.0304(3) Uani 1 1 d . . . . .
H41 H 0.316071 0.389548 0.198968 0.036 Uiso 1 1 calc R U . . .
C42 C 0.25457(15) 0.48339(9) 0.18277(10) 0.0319(3) Uani 1 1 d . . . . .
H42 H 0.175474 0.472358 0.174405 0.038 Uiso 1 1 calc R U . . .
C43 C 0.28743(14) 0.54752(8) 0.18128(9) 0.0272(3) Uani 1 1 d . . . . .
H43 H 0.230856 0.580842 0.171781 0.033 Uiso 1 1 calc R U . . .
C44 C 0.40591(12) 0.56466(7) 0.19386(8) 0.0203(2) Uani 1 1 d . . . . .
C45 C 0.36108(12) 0.67424(7) 0.16982(8) 0.0218(3) Uani 1 1 d . . . . .
C46 C 0.32731(14) 0.67317(9) 0.09739(9) 0.0288(3) Uani 1 1 d . . . . .
H46 H 0.364155 0.644286 0.070717 0.035 Uiso 1 1 calc R U . . .
C47 C 0.24016(16) 0.71413(10) 0.06420(11) 0.0366(4) Uani 1 1 d . . . . .
H47 H 0.215738 0.711947 0.015230 0.044 Uiso 1 1 calc R U . . .
C48 C 0.18915(16) 0.75797(9) 0.10250(12) 0.0397(5) Uani 1 1 d . . . . .
H48 H 0.129515 0.785851 0.079945 0.048 Uiso 1 1 calc R U . . .
C49 C 0.22524(15) 0.76112(9) 0.17385(12) 0.0358(4) Uani 1 1 d . . . . .
H49 H 0.191672 0.792254 0.199834 0.043 Uiso 1 1 calc R U . . .
C50 C 0.31048(13) 0.71904(8) 0.20814(10) 0.0270(3) Uani 1 1 d . . . . .
H50 H 0.333693 0.721011 0.257200 0.032 Uiso 1 1 calc R U . . .
C51 C 0.55069(13) 0.74204(7) 0.28817(8) 0.0220(3) Uani 1 1 d . . . . .
C52 C 0.0109(13) 0.5007(11) 0.5062(5) 0.078(2) Uani 0.341(3) 1 d D U P A -1
H52A H -0.066974 0.518623 0.489686 0.094 Uiso 0.341(3) 1 calc R U P A -1
H52B H 0.062687 0.538736 0.517282 0.094 Uiso 0.341(3) 1 calc R U P A -1
C53 C 0.0432(12) 0.4685(7) 0.4474(6) 0.094(3) Uani 0.341(3) 1 d D U P A -1
H53A H -0.000865 0.427242 0.439023 0.113 Uiso 0.341(3) 1 calc R U P A -1
H53B H 0.125230 0.456552 0.460424 0.113 Uiso 0.341(3) 1 calc R U P A -1
C54 C 0.0267(10) 0.5055(8) 0.3803(6) 0.085(3) Uani 0.341(3) 1 d D U P A -1
H54A H 0.091339 0.535331 0.380909 0.128 Uiso 0.341(3) 1 calc R U P A -1
H54B H -0.044701 0.530676 0.374389 0.128 Uiso 0.341(3) 1 calc R U P A -1
H54C H 0.022490 0.474564 0.341720 0.128 Uiso 0.341(3) 1 calc R U P A -1
C53B C 0.0085(8) 0.4677(5) 0.5723(5) 0.070(2) Uani 0.341(3) 1 d D U P A -1
H53C H 0.087705 0.465224 0.599410 0.084 Uiso 0.341(3) 1 calc R U P A -1
H53D H -0.019237 0.422353 0.562493 0.084 Uiso 0.341(3) 1 calc R U P A -1
C54B C -0.0672(8) 0.5014(7) 0.6165(6) 0.085(3) Uani 0.341(3) 1 d D U P A -1
H54D H -0.068876 0.475089 0.658007 0.128 Uiso 0.341(3) 1 calc R U P A -1
H54E H -0.145251 0.505811 0.589394 0.128 Uiso 0.341(3) 1 calc R U P A -1
H54F H -0.036173 0.544850 0.630277 0.128 Uiso 0.341(3) 1 calc R U P A -1
C59 C -0.0076(18) 0.5475(14) 0.5629(12) 0.075(3) Uani 0.159(3) 1 d D U P A -2
H59A H 0.006496 0.583719 0.596265 0.112 Uiso 0.159(3) 1 calc R U P A -2
H59B H -0.090044 0.538720 0.550933 0.112 Uiso 0.159(3) 1 calc R U P A -2
H59C H 0.032540 0.508321 0.583619 0.112 Uiso 0.159(3) 1 calc R U P A -2
C60 C 0.0365(14) 0.5661(10) 0.4974(10) 0.075(3) Uani 0.159(3) 1 d D U P A -2
H60A H -0.002896 0.607692 0.482029 0.090 Uiso 0.159(3) 1 calc R U P A -2
H60B H 0.117963 0.577720 0.514255 0.090 Uiso 0.159(3) 1 calc R U P A -2
C61 C 0.036(2) 0.5303(11) 0.4343(12) 0.086(3) Uani 0.159(3) 1 d D U P A -2
H61A H 0.114693 0.514225 0.434523 0.103 Uiso 0.159(3) 1 calc R U P A -2
H61B H 0.015434 0.560684 0.394616 0.103 Uiso 0.159(3) 1 calc R U P A -2
C62 C -0.0422(18) 0.4748(10) 0.4234(15) 0.092(3) Uani 0.159(3) 1 d D U P A -2
H62A H -0.074988 0.470887 0.373262 0.111 Uiso 0.159(3) 1 calc R U P A -2
H62B H -0.106124 0.482873 0.448059 0.111 Uiso 0.159(3) 1 calc R U P A -2
C63 C 0.016(2) 0.4116(11) 0.4488(15) 0.088(4) Uani 0.159(3) 1 d D U P A -2
H63A H -0.040033 0.375782 0.440389 0.132 Uiso 0.159(3) 1 calc R U P A -2
H63B H 0.078163 0.402867 0.423871 0.132 Uiso 0.159(3) 1 calc R U P A -2
H63C H 0.047028 0.414854 0.498668 0.132 Uiso 0.159(3) 1 calc R U P A -2
O1 O 0.0180(10) 0.5521(6) 0.0532(6) 0.093(2) Uani 0.271(3) 1 d D U P B -1
O2 O 0.0196(7) 0.4615(4) -0.0059(6) 0.0705(18) Uani 0.271(3) 1 d D U P B -1
C55 C 0.0518(10) 0.5205(5) 0.0095(6) 0.068(2) Uani 0.271(3) 1 d D U P B -1
C56 C 0.1485(17) 0.5468(9) -0.0216(12) 0.057(3) Uani 0.271(3) 1 d D U P B -1
H56A H 0.161702 0.592844 -0.008346 0.086 Uiso 0.271(3) 1 calc R U P B -1
H56B H 0.128701 0.543353 -0.072267 0.086 Uiso 0.271(3) 1 calc R U P B -1
H56C H 0.218163 0.521515 -0.004352 0.086 Uiso 0.271(3) 1 calc R U P B -1
C57 C -0.0765(9) 0.4305(6) 0.0128(8) 0.071(2) Uani 0.271(3) 1 d D U P B -1
H57A H -0.055766 0.417485 0.062251 0.086 Uiso 0.271(3) 1 calc R U P B -1
H57B H -0.092896 0.389995 -0.014904 0.086 Uiso 0.271(3) 1 calc R U P B -1
C58 C -0.1850(12) 0.4706(9) 0.0033(14) 0.061(3) Uani 0.271(3) 1 d D U P B -1
H58A H -0.237779 0.451093 0.030323 0.092 Uiso 0.271(3) 1 calc R U P B -1
H58B H -0.221287 0.471309 -0.045920 0.092 Uiso 0.271(3) 1 calc R U P B -1
H58C H -0.166472 0.515409 0.019456 0.092 Uiso 0.271(3) 1 calc R U P B -1
O1B O 0.0888(11) 0.4475(5) -0.0221(7) 0.089(3) Uani 0.229(3) 1 d D U P B -2
O2B O 0.0125(9) 0.5103(5) 0.0487(7) 0.076(2) Uani 0.229(3) 1 d D U P B -2
C55B C 0.0706(14) 0.5026(6) -0.0022(10) 0.076(2) Uani 0.229(3) 1 d D U P B -2
C56B C 0.143(2) 0.5609(8) -0.0113(16) 0.063(3) Uani 0.229(3) 1 d D U P B -2
H56D H 0.195463 0.570163 0.032445 0.094 Uiso 0.229(3) 1 calc R U P B -2
H56E H 0.092819 0.598933 -0.024573 0.094 Uiso 0.229(3) 1 calc R U P B -2
H56F H 0.186359 0.551904 -0.047726 0.094 Uiso 0.229(3) 1 calc R U P B -2
C57B C -0.0634(11) 0.4580(6) 0.0518(9) 0.070(2) Uani 0.229(3) 1 d D U P B -2
H57C H -0.081938 0.457464 0.098879 0.084 Uiso 0.229(3) 1 calc R U P B -2
H57D H -0.022389 0.416752 0.046276 0.084 Uiso 0.229(3) 1 calc R U P B -2
C58B C -0.1747(17) 0.4576(13) -0.0002(16) 0.060(3) Uani 0.229(3) 1 d D U P B -2
H58D H -0.201382 0.502700 -0.009595 0.090 Uiso 0.229(3) 1 calc R U P B -2
H58E H -0.232277 0.432769 0.018581 0.090 Uiso 0.229(3) 1 calc R U P B -2
H58F H -0.162667 0.437209 -0.043415 0.090 Uiso 0.229(3) 1 calc R U P B -2
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'
O O 0.0106 0.0060 '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
N7 Ru1 N1 93.24(5) . . ?
N7 Ru1 C1 107.46(6) . . ?
N1 Ru1 C1 100.30(6) . . ?
N7 Ru1 N5 83.83(5) . . ?
N1 Ru1 N5 172.15(5) . . ?
C1 Ru1 N5 87.54(6) . . ?
N7 Ru1 N3 169.38(5) . . ?
N1 Ru1 N3 83.06(5) . . ?
C1 Ru1 N3 83.03(6) . . ?
N5 Ru1 N3 98.53(5) . . ?
N7 Ru1 Ru2 93.80(4) . . ?
N1 Ru1 Ru2 88.63(4) . . ?
C1 Ru1 Ru2 156.27(5) . . ?
N5 Ru1 Ru2 84.31(4) . . ?
N3 Ru1 Ru2 76.22(4) . . ?
N4 Ru2 N6 92.91(5) . . ?
N4 Ru2 C51 95.46(6) . . ?
N6 Ru2 C51 92.54(6) . . ?
N4 Ru2 N2 92.90(5) . . ?
N6 Ru2 N2 171.08(5) . . ?
C51 Ru2 N2 93.64(6) . . ?
N4 Ru2 N8 171.05(5) . . ?
N6 Ru2 N8 87.75(5) . . ?
C51 Ru2 N8 93.42(5) . . ?
N2 Ru2 N8 85.47(5) . . ?
N4 Ru2 Ru1 93.55(4) . . ?
N6 Ru2 Ru1 88.40(4) . . ?
C51 Ru2 Ru1 170.88(4) . . ?
N2 Ru2 Ru1 84.48(4) . . ?
N8 Ru2 Ru1 77.54(3) . . ?
C7 N1 C11 118.23(13) . . ?
C7 N1 Ru1 122.87(11) . . ?
C11 N1 Ru1 118.66(10) . . ?
C11 N2 C12 115.22(12) . . ?
C11 N2 Ru2 123.49(10) . . ?
C12 N2 Ru2 121.05(10) . . ?
C18 N3 C22 116.88(14) . . ?
C18 N3 Ru1 119.34(11) . . ?
C22 N3 Ru1 123.78(10) . . ?
C22 N4 C23 118.32(13) . . ?
C22 N4 Ru2 114.63(10) . . ?
C23 N4 Ru2 126.56(10) . . ?
C29 N5 C33 116.29(14) . . ?
C29 N5 Ru1 123.23(11) . . ?
C33 N5 Ru1 119.21(10) . . ?
C33 N6 C34 115.55(12) . . ?
C33 N6 Ru2 121.39(10) . . ?
C34 N6 Ru2 122.29(9) . . ?
C40 N7 C44 119.37(13) . . ?
C40 N7 Ru1 126.78(11) . . ?
C44 N7 Ru1 113.77(10) . . ?
C44 N8 C45 113.46(12) . . ?
C44 N8 Ru2 124.34(10) . . ?
C45 N8 Ru2 122.14(9) . . ?
C2 C1 C6 116.74(16) . . ?
C2 C1 Ru1 114.69(12) . . ?
C6 C1 Ru1 128.43(15) . . ?
C3 C2 C1 121.74(19) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 119.06(19) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 121.1(2) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 121.1(2) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
N1 C7 C8 124.05(16) . . ?
N1 C7 H7 118.0 . . ?
C8 C7 H7 118.0 . . ?
C7 C8 C9 118.81(16) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C10 C9 C8 118.71(15) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C9 C10 C11 121.27(15) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
N2 C11 N1 118.37(13) . . ?
N2 C11 C10 122.71(14) . . ?
N1 C11 C10 118.90(14) . . ?
C13 C12 C17 119.91(16) . . ?
C13 C12 N2 118.26(15) . . ?
C17 C12 N2 121.83(15) . . ?
C12 C13 C14 119.77(19) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 120.09(19) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.5(2) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C12 119.7(2) . . ?
C16 C17 H17 120.1 . . ?
C12 C17 H17 120.1 . . ?
N3 C18 C19 124.03(17) . . ?
N3 C18 H18 118.0 . . ?
C19 C18 H18 118.0 . . ?
C18 C19 C20 118.39(17) . . ?
C18 C19 H19 120.8 . . ?
C20 C19 H19 120.8 . . ?
C21 C20 C19 119.24(16) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C20 C21 C22 119.53(17) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
N4 C22 N3 117.21(13) . . ?
N4 C22 C21 122.56(15) . . ?
N3 C22 C21 120.05(15) . . ?
C24 C23 C28 119.55(18) . . ?
C24 C23 N4 119.78(18) . . ?
C28 C23 N4 120.67(15) . . ?
C23 C24 C25 119.5(2) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 120.9(2) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 119.6(2) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C26 C27 C28 120.4(3) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C23 C28 C27 120.1(2) . . ?
C23 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
N5 C29 C30 124.60(17) . . ?
N5 C29 H29 117.7 . . ?
C30 C29 H29 117.7 . . ?
C29 C30 C31 118.99(17) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
C32 C31 C30 118.48(17) . . ?
C32 C31 H31 120.8 . . ?
C30 C31 H31 120.8 . . ?
C31 C32 C33 120.72(16) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
N6 C33 N5 118.90(13) . . ?
N6 C33 C32 120.25(14) . . ?
N5 C33 C32 120.81(14) . . ?
C39 C34 C35 119.41(15) . . ?
C39 C34 N6 122.07(14) . . ?
C35 C34 N6 118.50(13) . . ?
C36 C35 C34 120.41(16) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 119.88(17) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C38 C37 C36 119.88(16) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C39 120.68(17) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C34 C39 C38 119.70(16) . . ?
C34 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C41 C40 N7 123.15(15) . . ?
C41 C40 H40 118.4 . . ?
N7 C40 H40 118.4 . . ?
C40 C41 C42 118.23(15) . . ?
C40 C41 H41 120.9 . . ?
C42 C41 H41 120.9 . . ?
C43 C42 C41 119.95(16) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 120.51(15) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
N8 C44 N7 118.41(13) . . ?
N8 C44 C43 123.14(13) . . ?
N7 C44 C43 118.36(13) . . ?
C50 C45 C46 119.27(15) . . ?
C50 C45 N8 122.54(14) . . ?
C46 C45 N8 118.16(14) . . ?
C47 C46 C45 120.49(18) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C48 C47 C46 120.00(18) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C49 119.81(16) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C48 C49 C50 120.84(18) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
C45 C50 C49 119.50(17) . . ?
C45 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
N9 C51 Ru2 173.73(14) . . ?
C53 C52 C53B 123.5(15) . . ?
C53 C52 H52A 106.5 . . ?
C53B C52 H52A 106.5 . . ?
C53 C52 H52B 106.5 . . ?
C53B C52 H52B 106.5 . . ?
H52A C52 H52B 106.5 . . ?
C52 C53 C54 117.6(11) . . ?
C52 C53 H53A 107.9 . . ?
C54 C53 H53A 107.9 . . ?
C52 C53 H53B 107.9 . . ?
C54 C53 H53B 107.9 . . ?
H53A C53 H53B 107.2 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C53B C54B 114.1(8) . . ?
C52 C53B H53C 108.7 . . ?
C54B C53B H53C 108.7 . . ?
C52 C53B H53D 108.7 . . ?
C54B C53B H53D 108.7 . . ?
H53C C53B H53D 107.6 . . ?
C53B C54B H54D 109.5 . . ?
C53B C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
C53B C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 C59 130.9(18) . . ?
C61 C60 H60A 104.5 . . ?
C59 C60 H60A 104.5 . . ?
C61 C60 H60B 104.5 . . ?
C59 C60 H60B 104.5 . . ?
H60A C60 H60B 105.7 . . ?
C60 C61 C62 114.8(19) . . ?
C60 C61 H61A 108.6 . . ?
C62 C61 H61A 108.6 . . ?
C60 C61 H61B 108.6 . . ?
C62 C61 H61B 108.6 . . ?
H61A C61 H61B 107.5 . . ?
C61 C62 C63 112.4(18) . . ?
C61 C62 H62A 109.1 . . ?
C63 C62 H62A 109.1 . . ?
C61 C62 H62B 109.1 . . ?
C63 C62 H62B 109.1 . . ?
H62A C62 H62B 107.9 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C55 O2 C57 125.3(10) . . ?
O1 C55 O2 123.1(11) . . ?
O1 C55 C56 118.9(12) . . ?
O2 C55 C56 117.3(10) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O2 C57 C58 116.1(12) . . ?
O2 C57 H57A 108.3 . . ?
C58 C57 H57A 108.3 . . ?
O2 C57 H57B 108.3 . . ?
C58 C57 H57B 108.3 . . ?
H57A C57 H57B 107.4 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55B O2B C57B 111.9(11) . . ?
O1B C55B O2B 120.0(12) . . ?
O1B C55B C56B 123.6(13) . . ?
O2B C55B C56B 112.8(13) . . ?
C55B C56B H56D 109.5 . . ?
C55B C56B H56E 109.5 . . ?
H56D C56B H56E 109.5 . . ?
C55B C56B H56F 109.5 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?
O2B C57B C58B 117.4(15) . . ?
O2B C57B H57C 108.0 . . ?
C58B C57B H57C 108.0 . . ?
O2B C57B H57D 108.0 . . ?
C58B C57B H57D 108.0 . . ?
H57C C57B H57D 107.2 . . ?
C57B C58B H58D 109.5 . . ?
C57B C58B H58E 109.5 . . ?
H58D C58B H58E 109.5 . . ?
C57B C58B H58F 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 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 N7 2.0293(13) . ?
Ru1 N1 2.0423(13) . ?
Ru1 C1 2.0523(16) . ?
Ru1 N5 2.1331(13) . ?
Ru1 N3 2.1589(13) . ?
Ru1 Ru2 2.50106(18) . ?
Ru2 N4 1.9775(13) . ?
Ru2 N6 1.9963(12) . ?
Ru2 C51 2.0081(15) . ?
Ru2 N2 2.0399(12) . ?
Ru2 N8 2.1462(12) . ?
N1 C7 1.360(2) . ?
N1 C11 1.3817(19) . ?
N2 C11 1.3515(19) . ?
N2 C12 1.4354(19) . ?
N3 C18 1.360(2) . ?
N3 C22 1.371(2) . ?
N4 C22 1.355(2) . ?
N4 C23 1.429(2) . ?
N5 C29 1.365(2) . ?
N5 C33 1.373(2) . ?
N6 C33 1.3581(19) . ?
N6 C34 1.4296(19) . ?
N7 C40 1.3669(19) . ?
N7 C44 1.3750(19) . ?
N8 C44 1.3589(19) . ?
N8 C45 1.4261(19) . ?
N9 C51 1.156(2) . ?
C1 C2 1.402(3) . ?
C1 C6 1.403(2) . ?
C2 C3 1.399(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.371(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.400(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.368(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.430(2) . ?
C10 H10 0.9500 . ?
C12 C13 1.389(2) . ?
C12 C17 1.390(2) . ?
C13 C14 1.397(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.372(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.393(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.371(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.423(2) . ?
C21 H21 0.9500 . ?
C23 C24 1.383(3) . ?
C23 C28 1.385(3) . ?
C24 C25 1.400(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.366(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.377(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.392(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.373(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.395(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.361(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.426(2) . ?
C32 H32 0.9500 . ?
C34 C39 1.390(2) . ?
C34 C35 1.397(2) . ?
C35 C36 1.385(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.387(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.380(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.391(2) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.366(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.399(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.369(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.426(2) . ?
C43 H43 0.9500 . ?
C45 C50 1.393(2) . ?
C45 C46 1.401(2) . ?
C46 C47 1.392(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.382(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.385(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.399(2) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C52 C53 1.442(13) . ?
C52 C53B 1.467(12) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.498(12) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C53B C54B 1.529(11) . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
C59 C60 1.526(15) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.437(14) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.456(14) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.504(14) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
O1 C55 1.205(8) . ?
O2 C55 1.283(11) . ?
O2 C57 1.416(8) . ?
C55 C56 1.500(8) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.508(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
O1B C55B 1.226(8) . ?
O2B C55B 1.328(13) . ?
O2B C57B 1.409(8) . ?
C55B C56B 1.498(8) . ?
C56B H56D 0.9800 . ?
C56B H56E 0.9800 . ?
C56B H56F 0.9800 . ?
C57B C58B 1.507(9) . ?
C57B H57C 0.9900 . ?
C57B H57D 0.9900 . ?
C58B H58D 0.9800 . ?
C58B H58E 0.9800 . ?
C58B H58F 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
C6 C1 C2 C3 0.5(3) . . . . ?
Ru1 C1 C2 C3 -175.41(15) . . . . ?
C1 C2 C3 C4 -1.7(3) . . . . ?
C2 C3 C4 C5 1.3(3) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
C4 C5 C6 C1 -1.4(3) . . . . ?
C2 C1 C6 C5 1.0(3) . . . . ?
Ru1 C1 C6 C5 176.27(15) . . . . ?
C11 N1 C7 C8 1.3(2) . . . . ?
Ru1 N1 C7 C8 -172.96(14) . . . . ?
N1 C7 C8 C9 -0.2(3) . . . . ?
C7 C8 C9 C10 -0.1(3) . . . . ?
C8 C9 C10 C11 -0.8(3) . . . . ?
C12 N2 C11 N1 171.49(13) . . . . ?
Ru2 N2 C11 N1 -14.13(18) . . . . ?
C12 N2 C11 C10 -9.8(2) . . . . ?
Ru2 N2 C11 C10 164.58(12) . . . . ?
C7 N1 C11 N2 176.62(14) . . . . ?
Ru1 N1 C11 N2 -8.85(18) . . . . ?
C7 N1 C11 C10 -2.1(2) . . . . ?
Ru1 N1 C11 C10 172.39(11) . . . . ?
C9 C10 C11 N2 -176.76(16) . . . . ?
C9 C10 C11 N1 1.9(2) . . . . ?
C11 N2 C12 C13 -85.03(18) . . . . ?
Ru2 N2 C12 C13 100.43(15) . . . . ?
C11 N2 C12 C17 94.05(18) . . . . ?
Ru2 N2 C12 C17 -80.49(17) . . . . ?
C17 C12 C13 C14 -0.4(3) . . . . ?
N2 C12 C13 C14 178.68(16) . . . . ?
C12 C13 C14 C15 -0.5(3) . . . . ?
C13 C14 C15 C16 0.9(3) . . . . ?
C14 C15 C16 C17 -0.4(4) . . . . ?
C15 C16 C17 C12 -0.5(3) . . . . ?
C13 C12 C17 C16 0.9(3) . . . . ?
N2 C12 C17 C16 -178.15(17) . . . . ?
C22 N3 C18 C19 7.5(3) . . . . ?
Ru1 N3 C18 C19 -173.32(15) . . . . ?
N3 C18 C19 C20 3.7(3) . . . . ?
C18 C19 C20 C21 -6.7(3) . . . . ?
C19 C20 C21 C22 -1.4(3) . . . . ?
C23 N4 C22 N3 173.20(14) . . . . ?
Ru2 N4 C22 N3 -14.31(18) . . . . ?
C23 N4 C22 C21 -11.7(2) . . . . ?
Ru2 N4 C22 C21 160.77(13) . . . . ?
C18 N3 C22 N4 159.61(14) . . . . ?
Ru1 N3 C22 N4 -19.55(19) . . . . ?
C18 N3 C22 C21 -15.6(2) . . . . ?
Ru1 N3 C22 C21 165.24(12) . . . . ?
C20 C21 C22 N4 -162.01(17) . . . . ?
C20 C21 C22 N3 12.9(3) . . . . ?
C22 N4 C23 C24 -93.4(2) . . . . ?
Ru2 N4 C23 C24 95.14(19) . . . . ?
C22 N4 C23 C28 86.9(2) . . . . ?
Ru2 N4 C23 C28 -84.62(19) . . . . ?
C28 C23 C24 C25 -1.6(3) . . . . ?
N4 C23 C24 C25 178.7(2) . . . . ?
C23 C24 C25 C26 0.4(4) . . . . ?
C24 C25 C26 C27 0.7(4) . . . . ?
C25 C26 C27 C28 -0.5(4) . . . . ?
C24 C23 C28 C27 1.7(3) . . . . ?
N4 C23 C28 C27 -178.54(19) . . . . ?
C26 C27 C28 C23 -0.6(4) . . . . ?
C33 N5 C29 C30 -2.9(3) . . . . ?
Ru1 N5 C29 C30 -169.9(2) . . . . ?
N5 C29 C30 C31 0.2(4) . . . . ?
C29 C30 C31 C32 1.7(4) . . . . ?
C30 C31 C32 C33 -0.8(3) . . . . ?
C34 N6 C33 N5 156.10(14) . . . . ?
Ru2 N6 C33 N5 -14.08(19) . . . . ?
C34 N6 C33 C32 -26.1(2) . . . . ?
Ru2 N6 C33 C32 163.69(13) . . . . ?
C29 N5 C33 N6 -178.46(16) . . . . ?
Ru1 N5 C33 N6 -10.94(19) . . . . ?
C29 N5 C33 C32 3.8(2) . . . . ?
Ru1 N5 C33 C32 171.30(13) . . . . ?
C31 C32 C33 N6 -179.79(18) . . . . ?
C31 C32 C33 N5 -2.1(3) . . . . ?
C33 N6 C34 C39 109.87(17) . . . . ?
Ru2 N6 C34 C39 -80.04(17) . . . . ?
C33 N6 C34 C35 -71.89(18) . . . . ?
Ru2 N6 C34 C35 98.20(15) . . . . ?
C39 C34 C35 C36 1.8(2) . . . . ?
N6 C34 C35 C36 -176.49(15) . . . . ?
C34 C35 C36 C37 -1.8(3) . . . . ?
C35 C36 C37 C38 0.3(3) . . . . ?
C36 C37 C38 C39 1.2(3) . . . . ?
C35 C34 C39 C38 -0.3(2) . . . . ?
N6 C34 C39 C38 177.89(15) . . . . ?
C37 C38 C39 C34 -1.2(3) . . . . ?
C44 N7 C40 C41 6.6(2) . . . . ?
Ru1 N7 C40 C41 -177.08(13) . . . . ?
N7 C40 C41 C42 -1.7(3) . . . . ?
C40 C41 C42 C43 -1.6(3) . . . . ?
C41 C42 C43 C44 -0.1(3) . . . . ?
C45 N8 C44 N7 159.93(13) . . . . ?
Ru2 N8 C44 N7 -22.84(19) . . . . ?
C45 N8 C44 C43 -23.6(2) . . . . ?
Ru2 N8 C44 C43 153.63(12) . . . . ?
C40 N7 C44 N8 168.71(14) . . . . ?
Ru1 N7 C44 N8 -8.11(17) . . . . ?
C40 N7 C44 C43 -7.9(2) . . . . ?
Ru1 N7 C44 C43 175.25(12) . . . . ?
C42 C43 C44 N8 -171.59(17) . . . . ?
C42 C43 C44 N7 4.9(2) . . . . ?
C44 N8 C45 C50 112.70(16) . . . . ?
Ru2 N8 C45 C50 -64.61(17) . . . . ?
C44 N8 C45 C46 -65.16(18) . . . . ?
Ru2 N8 C45 C46 117.54(13) . . . . ?
C50 C45 C46 C47 -3.2(2) . . . . ?
N8 C45 C46 C47 174.75(15) . . . . ?
C45 C46 C47 C48 2.4(3) . . . . ?
C46 C47 C48 C49 0.2(3) . . . . ?
C47 C48 C49 C50 -2.0(3) . . . . ?
C46 C45 C50 C49 1.4(2) . . . . ?
N8 C45 C50 C49 -176.44(14) . . . . ?
C48 C49 C50 C45 1.2(3) . . . . ?
C53B C52 C53 C54 171.9(13) . . . . ?
C53 C52 C53B C54B -158.8(13) . . . . ?
C59 C60 C61 C62 17(4) . . . . ?
C60 C61 C62 C63 -95(3) . . . . ?
C57 O2 C55 O1 15(2) . . . . ?
C57 O2 C55 C56 -173.6(16) . . . . ?
C55 O2 C57 C58 44(2) . . . . ?
C57B O2B C55B O1B -27(2) . . . . ?
C57B O2B C55B C56B 173.9(19) . . . . ?
C55B O2B C57B C58B -78(2) . . . . ?
