#------------------------------------------------------------------------------
#$Date: 2021-12-15 00:53:45 +0100 (Wed 15 de Dec de 2021) $
#$Revision: 271418 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/90/7709075.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_7709075
loop_
_publ_author_name
'Miller-Clark, Lyndsy A.'
'Christ, Peter E.'
'Ren, Tong'
_publ_section_title
;
 Diruthenium aryl compounds -- tuning of electrochemical responses and
 solubility
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03957A
_journal_year                    2022
_chemical_formula_moiety         'C64 H69 N8 O6 Ru2, 1.316(C5 H12)'
_chemical_formula_sum            'C70.57 H84.77 N8 O6 Ru2'
_chemical_formula_weight         1343.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2021-11-19 deposited with the CCDC.	2021-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.369(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5619(12)
_cell_length_b                   34.317(6)
_cell_length_c                   18.756(3)
_cell_measurement_reflns_used    5947
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.2964
_cell_measurement_theta_min      2.3760
_cell_volume                     6585.5(17)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Apex3 v2019.1-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_structure_refinement
;  
SHELXL-2018/3 (Sheldrick, 2015a, 2018), 
SHELXLE Rev1117 (Hübschle et al., 2011)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015b)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_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  0.1488
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43161
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.292
_diffrn_reflns_theta_min         2.584
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6879
_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            black
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       blade
_exptl_crystal_F_000             2801
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.300
_refine_diff_density_min         -0.967
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         8122
_refine_ls_number_restraints     285
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0495
_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)+(0.0664P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1353
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4883
_reflns_number_total             8122
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03957a2.cif
_cod_data_source_block           LAM_1_25_0m
_cod_original_cell_volume        6585.6(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7709075
_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   0.917
_shelx_estimated_absorpt_t_max   0.980
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.500000 0.79852(2) 0.250000 0.03245(13) Uani 1 2 d S T P . .
Ru2 Ru 0.500000 0.73013(2) 0.250000 0.03014(12) Uani 1 2 d S T P . .
O1 O 0.6868(5) 0.93940(11) 0.3626(3) 0.0892(13) Uani 1 1 d . . . . .
O2 O 0.3298(4) 0.59646(12) 0.3999(2) 0.0871(13) Uani 1 1 d . . . . .
O3 O 0.1668(4) 0.59916(11) 0.1133(2) 0.0756(10) Uani 1 1 d . U . . .
N1 N 0.4497(3) 0.79598(10) 0.35242(15) 0.0357(7) Uani 1 1 d . U . . .
N2 N 0.4009(3) 0.73037(10) 0.33009(16) 0.0358(7) Uani 1 1 d . U . . .
N3 N 0.3291(3) 0.73097(9) 0.17030(15) 0.0328(7) Uani 1 1 d . U . . .
N4 N 0.2958(3) 0.79436(10) 0.20416(15) 0.0335(7) Uani 1 1 d . U . . .
C1 C 0.500000 0.86187(17) 0.250000 0.0398(12) Uani 1 2 d S TU P . .
C2 C 0.5901(4) 0.88262(12) 0.3038(3) 0.0493(10) Uani 1 1 d . U . . .
H2 H 0.651773 0.868842 0.340668 0.059 Uiso 1 1 calc R U . . .
C3 C 0.5906(6) 0.92279(16) 0.3042(3) 0.0686(14) Uani 1 1 d . U . . .
C4 C 0.500000 0.9437(2) 0.250000 0.073(2) Uani 1 2 d S TU P . .
H4 H 0.499999 0.971405 0.250001 0.087 Uiso 1 2 calc R U P . .
C5 C 0.6899(10) 0.9792(2) 0.3645(6) 0.163(4) Uani 1 1 d . . . . .
H5A H 0.717585 0.989079 0.321681 0.245 Uiso 1 1 calc R U . . .
H5B H 0.751906 0.987935 0.409695 0.245 Uiso 1 1 calc R U . . .
H5C H 0.602629 0.989271 0.363475 0.245 Uiso 1 1 calc R U . . .
C6 C 0.4461(4) 0.82773(14) 0.3948(2) 0.0481(10) Uani 1 1 d . U . . .
H6 H 0.473705 0.851889 0.379094 0.058 Uiso 1 1 calc R U . . .
C7 C 0.4053(4) 0.82753(15) 0.4591(2) 0.0542(11) Uani 1 1 d . U . . .
H7 H 0.403299 0.850867 0.486025 0.065 Uiso 1 1 calc R U . . .
C8 C 0.3677(4) 0.79263(15) 0.4831(2) 0.0511(11) Uani 1 1 d . U . . .
H8 H 0.342046 0.791301 0.528165 0.061 Uiso 1 1 calc R U . . .
C9 C 0.3675(4) 0.75968(14) 0.44168(19) 0.0449(10) Uani 1 1 d . U . . .
H9 H 0.342023 0.735454 0.458308 0.054 Uiso 1 1 calc R U . . .
C10 C 0.4052(3) 0.76148(12) 0.37387(18) 0.0355(8) Uani 1 1 d . U . . .
C11 C 0.3182(4) 0.69885(13) 0.3393(2) 0.0412(9) Uani 1 1 d . U . . .
C12 C 0.1842(4) 0.70444(15) 0.3234(2) 0.0475(10) Uani 1 1 d . U . . .
H12 H 0.147303 0.728967 0.306096 0.057 Uiso 1 1 calc R U . . .
C13 C 0.1040(5) 0.67359(17) 0.3330(2) 0.0579(12) Uani 1 1 d . U . . .
H13 H 0.012034 0.677246 0.321446 0.070 Uiso 1 1 calc R U . . .
C14 C 0.1545(5) 0.63864(17) 0.3585(2) 0.0632(13) Uani 1 1 d . U . . .
H14 H 0.098333 0.617944 0.364588 0.076 Uiso 1 1 calc R U . . .
C15 C 0.2885(5) 0.63319(16) 0.3757(3) 0.0619(13) Uani 1 1 d . U . . .
C16 C 0.3711(4) 0.66323(14) 0.3655(2) 0.0503(10) Uani 1 1 d . U . . .
H16 H 0.462900 0.659269 0.376565 0.060 Uiso 1 1 calc R U . . .
C17 C 0.4611(7) 0.59209(18) 0.4452(4) 0.0874(19) Uani 1 1 d . U . . .
H17 H 0.523736 0.604905 0.420388 0.105 Uiso 1 1 calc R U . . .
C18 C 0.4732(7) 0.6109(2) 0.5204(3) 0.104(2) Uani 1 1 d . U . . .
H18A H 0.467344 0.639312 0.514855 0.155 Uiso 1 1 calc R U . . .
H18B H 0.557606 0.603956 0.553369 0.155 Uiso 1 1 calc R U . . .
H18C H 0.402393 0.601591 0.541294 0.155 Uiso 1 1 calc R U . . .
C19 C 0.4874(9) 0.5484(2) 0.4502(5) 0.132(3) Uani 1 1 d . U . . .
H19A H 0.474430 0.537560 0.400597 0.198 Uiso 1 1 calc R U . . .
H19B H 0.427036 0.535793 0.475222 0.198 Uiso 1 1 calc R U . . .
H19C H 0.577593 0.543665 0.478167 0.198 Uiso 1 1 calc R U . . .
C20 C 0.2103(4) 0.82253(13) 0.2127(2) 0.0398(9) Uani 1 1 d . U . . .
H20 H 0.242290 0.843869 0.244328 0.048 Uiso 1 1 calc R U . . .
C21 C 0.0793(4) 0.82153(13) 0.1776(2) 0.0446(9) Uani 1 1 d . U . . .
H21 H 0.022312 0.841771 0.184790 0.053 Uiso 1 1 calc R U . . .
C22 C 0.0321(4) 0.79029(14) 0.1315(2) 0.0444(9) Uani 1 1 d . U . . .
H22 H -0.056850 0.789650 0.104640 0.053 Uiso 1 1 calc R U . . .
C23 C 0.1141(4) 0.76060(13) 0.1250(2) 0.0397(9) Uani 1 1 d . U . . .
H23 H 0.082085 0.739221 0.093463 0.048 Uiso 1 1 calc R U . . .
C24 C 0.2475(3) 0.76145(11) 0.16503(17) 0.0325(8) Uani 1 1 d . U . . .
C25 C 0.2919(4) 0.69932(11) 0.12056(19) 0.0347(8) Uani 1 1 d . U . . .
C26 C 0.3025(4) 0.70298(13) 0.0478(2) 0.0413(9) Uani 1 1 d . U . . .
H26 H 0.332668 0.726622 0.031386 0.050 Uiso 1 1 calc R U . . .
C27 C 0.2688(4) 0.67191(13) 0.0004(2) 0.0499(10) Uani 1 1 d . U . . .
H27 H 0.275493 0.674455 -0.048998 0.060 Uiso 1 1 calc R U . . .
C28 C 0.2259(4) 0.63761(14) 0.0226(2) 0.0494(10) Uani 1 1 d . U . . .
H28 H 0.202853 0.616629 -0.011203 0.059 Uiso 1 1 calc R U . . .
C29 C 0.2160(4) 0.63334(13) 0.0948(2) 0.0493(10) Uani 1 1 d . U . . .
C30 C 0.2494(4) 0.66456(13) 0.1434(2) 0.0428(9) Uani 1 1 d . U . . .
H30 H 0.242767 0.661871 0.192734 0.051 Uiso 1 1 calc R U . . .
C31 C 0.1914(7) 0.58633(18) 0.1851(4) 0.0615(16) Uani 0.783(6) 1 d D U P A 1
H31 H 0.162520 0.607111 0.214935 0.074 Uiso 0.783(6) 1 calc R U P A 1
C32 C 0.1069(11) 0.5508(2) 0.1855(6) 0.097(3) Uani 0.783(6) 1 d D U P A 1
H32A H 0.015992 0.556988 0.160737 0.146 Uiso 0.783(6) 1 calc R U P A 1
H32B H 0.112214 0.543039 0.236423 0.146 Uiso 0.783(6) 1 calc R U P A 1
H32C H 0.137616 0.529398 0.159566 0.146 Uiso 0.783(6) 1 calc R U P A 1
C33 C 0.3315(8) 0.5779(2) 0.2188(5) 0.089(3) Uani 0.783(6) 1 d D U P A 1
H33A H 0.360369 0.556351 0.192361 0.134 Uiso 0.783(6) 1 calc R U P A 1
H33B H 0.342776 0.570693 0.270522 0.134 Uiso 0.783(6) 1 calc R U P A 1
H33C H 0.383851 0.601141 0.215645 0.134 Uiso 0.783(6) 1 calc R U P A 1
C31B C 0.135(3) 0.5629(7) 0.0845(14) 0.079(5) Uani 0.217(6) 1 d D U P A 2
H31B H 0.201323 0.555284 0.057265 0.094 Uiso 0.217(6) 1 calc R U P A 2
C32B C 0.140(4) 0.5332(9) 0.1440(17) 0.095(6) Uani 0.217(6) 1 d D U P A 2
H32D H 0.086593 0.510526 0.123265 0.143 Uiso 0.217(6) 1 calc R U P A 2
H32E H 0.105079 0.544652 0.183117 0.143 Uiso 0.217(6) 1 calc R U P A 2
H32F H 0.230271 0.524971 0.164289 0.143 Uiso 0.217(6) 1 calc R U P A 2
C33B C 0.006(3) 0.5645(8) 0.0303(14) 0.087(7) Uani 0.217(6) 1 d D U P A 2
H33D H 0.007777 0.584318 -0.007005 0.130 Uiso 0.217(6) 1 calc R U P A 2
H33E H -0.062113 0.571251 0.055719 0.130 Uiso 0.217(6) 1 calc R U P A 2
H33F H -0.014200 0.539046 0.006513 0.130 Uiso 0.217(6) 1 calc R U P A 2
C34 C 0.512(4) 0.5486(7) 0.7784(19) 0.353(16) Uani 0.658(8) 1 d D U P B -3
H34A H 0.548589 0.566314 0.819342 0.530 Uiso 0.658(8) 1 calc R U P B -3
H34B H 0.479492 0.525027 0.797331 0.530 Uiso 0.658(8) 1 calc R U P B -3
H34C H 0.580641 0.541473 0.753760 0.530 Uiso 0.658(8) 1 calc R U P B -3
C35 C 0.398(3) 0.5691(8) 0.7227(15) 0.289(14) Uani 0.658(8) 1 d D U P B -3
H35A H 0.335092 0.577113 0.750929 0.347 Uiso 0.658(8) 1 calc R U P B -3
H35B H 0.435277 0.593403 0.707772 0.347 Uiso 0.658(8) 1 calc R U P B -3
C36 C 0.319(2) 0.5508(7) 0.6529(14) 0.288(14) Uani 0.658(8) 1 d D U P B -3
H36A H 0.290356 0.524806 0.665412 0.345 Uiso 0.658(8) 1 calc R U P B -3
H36B H 0.377892 0.546625 0.619793 0.345 Uiso 0.658(8) 1 calc R U P B -3
C37 C 0.199(2) 0.5730(7) 0.6099(14) 0.288(14) Uani 0.658(8) 1 d D U P B -3
H37A H 0.227775 0.598116 0.593368 0.345 Uiso 0.658(8) 1 calc R U P B -3
H37B H 0.142500 0.578868 0.643491 0.345 Uiso 0.658(8) 1 calc R U P B -3
C38 C 0.115(3) 0.5508(9) 0.5411(17) 0.333(16) Uani 0.658(8) 1 d D U P B -3
H38A H 0.040649 0.566980 0.516794 0.500 Uiso 0.658(8) 1 calc R U P B -3
H38B H 0.169516 0.545497 0.506635 0.500 Uiso 0.658(8) 1 calc R U P B -3
H38C H 0.084083 0.526213 0.556850 0.500 Uiso 0.658(8) 1 calc R U P B -3
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
N1 Ru1 N1 175.28(19) . 2_655 ?
N1 Ru1 N4 95.07(11) . 2_655 ?
N1 Ru1 N4 84.61(11) 2_655 2_655 ?
N1 Ru1 N4 84.61(11) . . ?
N1 Ru1 N4 95.07(11) 2_655 . ?
N4 Ru1 N4 172.29(18) 2_655 . ?
N1 Ru1 C1 92.36(9) . . ?
N1 Ru1 C1 92.36(9) 2_655 . ?
N4 Ru1 C1 93.86(9) 2_655 . ?
N4 Ru1 C1 93.86(9) . . ?
N1 Ru1 Ru2 87.64(9) . . ?
N1 Ru1 Ru2 87.64(9) 2_655 . ?
N4 Ru1 Ru2 86.14(9) 2_655 . ?
N4 Ru1 Ru2 86.14(9) . . ?
C1 Ru1 Ru2 180.0 . . ?
N2 Ru2 N2 179.56(19) 2_655 . ?
N2 Ru2 N3 89.00(12) 2_655 . ?
N2 Ru2 N3 91.00(12) . . ?
N2 Ru2 N3 91.00(12) 2_655 2_655 ?
N2 Ru2 N3 89.00(12) . 2_655 ?
N3 Ru2 N3 178.39(18) . 2_655 ?
N2 Ru2 Ru1 89.78(9) 2_655 . ?
N2 Ru2 Ru1 89.78(9) . . ?
N3 Ru2 Ru1 89.19(9) . . ?
N3 Ru2 Ru1 89.20(9) 2_655 . ?
C5 O1 C3 115.5(6) . . ?
C15 O2 C17 118.0(4) . . ?
C29 O3 C31B 139.2(11) . . ?
C29 O3 C31 122.2(4) . . ?
C6 N1 C10 117.4(3) . . ?
C6 N1 Ru1 123.3(3) . . ?
C10 N1 Ru1 118.9(2) . . ?
C10 N2 C11 117.3(3) . . ?
C10 N2 Ru2 120.7(2) . . ?
C11 N2 Ru2 122.0(2) . . ?
C24 N3 C25 118.6(3) . . ?
C24 N3 Ru2 120.0(2) . . ?
C25 N3 Ru2 121.4(2) . . ?
C20 N4 C24 118.5(3) . . ?
C20 N4 Ru1 122.9(3) . . ?
C24 N4 Ru1 118.5(2) . . ?
C2 C1 C2 118.7(6) . 2_655 ?
C2 C1 Ru1 120.6(3) . . ?
C2 C1 Ru1 120.6(3) 2_655 . ?
C3 C2 C1 121.0(5) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 120.3(6) . . ?
C2 C3 O1 114.1(5) . . ?
C4 C3 O1 125.6(5) . . ?
C3 C4 C3 118.7(7) . 2_655 ?
C3 C4 H4 120.7 . . ?
C3 C4 H4 120.7 2_655 . ?
O1 C5 H5A 109.5 . . ?
O1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C7 124.8(4) . . ?
N1 C6 H6 117.6 . . ?
C7 C6 H6 117.6 . . ?
C8 C7 C6 118.1(4) . . ?
C8 C7 H7 121.0 . . ?
C6 C7 H7 121.0 . . ?
C9 C8 C7 119.5(3) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 120.6(4) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
N2 C10 N1 118.0(3) . . ?
N2 C10 C9 122.5(4) . . ?
N1 C10 C9 119.4(4) . . ?
C16 C11 C12 120.0(4) . . ?
C16 C11 N2 120.5(4) . . ?
C12 C11 N2 119.5(4) . . ?
C11 C12 C13 119.2(5) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C14 C13 C12 121.4(5) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C15 119.5(5) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
O2 C15 C14 115.1(5) . . ?
O2 C15 C16 124.4(5) . . ?
C14 C15 C16 120.4(5) . . ?
C11 C16 C15 119.4(5) . . ?
C11 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
O2 C17 C19 105.8(5) . . ?
O2 C17 C18 110.3(6) . . ?
C19 C17 C18 112.7(6) . . ?
O2 C17 H17 109.3 . . ?
C19 C17 H17 109.3 . . ?
C18 C17 H17 109.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 C21 123.0(4) . . ?
N4 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
C20 C21 C22 118.6(4) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
C23 C22 C21 119.7(4) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 120.4(4) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
N3 C24 N4 117.0(3) . . ?
N3 C24 C23 123.8(4) . . ?
N4 C24 C23 119.1(3) . . ?
C30 C25 C26 119.4(4) . . ?
C30 C25 N3 121.0(3) . . ?
C26 C25 N3 119.6(3) . . ?
C27 C26 C25 119.2(4) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C28 C27 C26 121.6(4) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C29 119.9(4) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
O3 C29 C28 117.6(4) . . ?
O3 C29 C30 123.1(4) . . ?
C28 C29 C30 119.2(4) . . ?
C25 C30 C29 120.7(4) . . ?
C25 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
O3 C31 C33 113.8(5) . . ?
O3 C31 C32 107.1(6) . . ?
C33 C31 C32 111.6(6) . . ?
O3 C31 H31 108.1 . . ?
C33 C31 H31 108.1 . . ?
C32 C31 H31 108.1 . . ?
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 . . ?
O3 C31B C33B 109(2) . . ?
O3 C31B C32B 111(2) . . ?
C33B C31B C32B 113(2) . . ?
O3 C31B H31B 107.7 . . ?
C33B C31B H31B 107.7 . . ?
C32B C31B H31B 107.7 . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C31B C33B H33D 109.5 . . ?
C31B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C31B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C34 125(3) . . ?
C36 C35 H35A 106.2 . . ?
C34 C35 H35A 106.2 . . ?
C36 C35 H35B 106.2 . . ?
C34 C35 H35B 106.2 . . ?
H35A C35 H35B 106.4 . . ?
C35 C36 C37 117(3) . . ?
C35 C36 H36A 107.9 . . ?
C37 C36 H36A 107.9 . . ?
C35 C36 H36B 107.9 . . ?
C37 C36 H36B 107.9 . . ?
H36A C36 H36B 107.2 . . ?
C36 C37 C38 115(2) . . ?
C36 C37 H37A 108.6 . . ?
C38 C37 H37A 108.6 . . ?
C36 C37 H37B 108.6 . . ?
C38 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 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 2.118(3) . ?
Ru1 N1 2.118(3) 2_655 ?
Ru1 N4 2.119(3) 2_655 ?
Ru1 N4 2.119(3) . ?
Ru1 C1 2.174(6) . ?
Ru1 Ru2 2.3467(8) . ?
Ru2 N2 2.033(3) 2_655 ?
Ru2 N2 2.033(3) . ?
Ru2 N3 2.038(3) . ?
Ru2 N3 2.038(3) 2_655 ?
O1 C5 1.368(8) . ?
O1 C3 1.415(7) . ?
O2 C15 1.374(7) . ?
O2 C17 1.443(8) . ?
O3 C29 1.362(5) . ?
O3 C31B 1.37(3) . ?
O3 C31 1.379(7) . ?
N1 C6 1.355(5) . ?
N1 C10 1.370(5) . ?
N2 C10 1.341(5) . ?
N2 C11 1.427(5) . ?
N3 C24 1.344(5) . ?
N3 C25 1.422(5) . ?
N4 C20 1.360(5) . ?
N4 C24 1.375(5) . ?
C1 C2 1.398(5) . ?
C1 C2 1.398(5) 2_655 ?
C2 C3 1.379(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.408(7) . ?
C4 H4 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.377(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.373(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.372(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.425(4) . ?
C9 H9 0.9500 . ?
C11 C16 1.383(6) . ?
C11 C12 1.386(6) . ?
C12 C13 1.395(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.351(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(6) . ?
C16 H16 0.9500 . ?
C17 C19 1.524(9) . ?
C17 C18 1.528(9) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.377(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.362(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.423(5) . ?
C23 H23 0.9500 . ?
C25 C30 1.380(5) . ?
C25 C26 1.403(5) . ?
C26 C27 1.378(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.363(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.394(6) . ?
C30 H30 0.9500 . ?
C31 C33 1.487(10) . ?
C31 C32 1.512(10) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C31B C33B 1.49(2) . ?
C31B C32B 1.503(19) . ?
C31B H31B 1.0000 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34 C35 1.55(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.50(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.529(19) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.57(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
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
C2 C1 C2 C3 0.1(3) 2_655 . . . ?
Ru1 C1 C2 C3 -179.9(3) . . . . ?
C1 C2 C3 C4 -0.1(6) . . . . ?
C1 C2 C3 O1 179.4(4) . . . . ?
C5 O1 C3 C2 179.9(6) . . . . ?
C5 O1 C3 C4 -0.6(9) . . . . ?
C2 C3 C4 C3 0.1(3) . . . 2_655 ?
O1 C3 C4 C3 -179.4(6) . . . 2_655 ?
C10 N1 C6 C7 2.4(6) . . . . ?
Ru1 N1 C6 C7 175.4(4) . . . . ?
N1 C6 C7 C8 1.3(7) . . . . ?
C6 C7 C8 C9 -2.2(7) . . . . ?
C7 C8 C9 C10 -0.4(6) . . . . ?
C11 N2 C10 N1 -160.5(3) . . . . ?
Ru2 N2 C10 N1 15.8(5) . . . . ?
C11 N2 C10 C9 20.6(5) . . . . ?
Ru2 N2 C10 C9 -163.2(3) . . . . ?
C6 N1 C10 N2 176.1(3) . . . . ?
Ru1 N1 C10 N2 2.8(5) . . . . ?
C6 N1 C10 C9 -4.9(5) . . . . ?
Ru1 N1 C10 C9 -178.2(3) . . . . ?
C8 C9 C10 N2 -177.0(4) . . . . ?
C8 C9 C10 N1 4.1(6) . . . . ?
C10 N2 C11 C16 -113.4(4) . . . . ?
Ru2 N2 C11 C16 70.4(4) . . . . ?
C10 N2 C11 C12 65.1(4) . . . . ?
Ru2 N2 C11 C12 -111.2(3) . . . . ?
C16 C11 C12 C13 -1.1(6) . . . . ?
N2 C11 C12 C13 -179.5(3) . . . . ?
C11 C12 C13 C14 0.9(6) . . . . ?
C12 C13 C14 C15 0.2(7) . . . . ?
C17 O2 C15 C14 -155.9(5) . . . . ?
C17 O2 C15 C16 26.6(8) . . . . ?
C13 C14 C15 O2 -178.9(4) . . . . ?
C13 C14 C15 C16 -1.2(7) . . . . ?
C12 C11 C16 C15 0.0(6) . . . . ?
N2 C11 C16 C15 178.5(4) . . . . ?
O2 C15 C16 C11 178.5(4) . . . . ?
C14 C15 C16 C11 1.1(7) . . . . ?
C15 O2 C17 C19 -169.0(5) . . . . ?
C15 O2 C17 C18 68.8(6) . . . . ?
C24 N4 C20 C21 -7.1(5) . . . . ?
Ru1 N4 C20 C21 174.0(3) . . . . ?
N4 C20 C21 C22 0.2(6) . . . . ?
C20 C21 C22 C23 3.4(6) . . . . ?
C21 C22 C23 C24 0.0(6) . . . . ?
C25 N3 C24 N4 -168.3(3) . . . . ?
Ru2 N3 C24 N4 13.2(4) . . . . ?
C25 N3 C24 C23 15.1(5) . . . . ?
Ru2 N3 C24 C23 -163.3(2) . . . . ?
C20 N4 C24 N3 -166.5(3) . . . . ?
Ru1 N4 C24 N3 12.5(4) . . . . ?
C20 N4 C24 C23 10.2(5) . . . . ?
Ru1 N4 C24 C23 -170.8(2) . . . . ?
C22 C23 C24 N3 169.6(3) . . . . ?
C22 C23 C24 N4 -6.9(5) . . . . ?
C24 N3 C25 C30 -105.2(4) . . . . ?
Ru2 N3 C25 C30 73.3(4) . . . . ?
C24 N3 C25 C26 76.9(4) . . . . ?
Ru2 N3 C25 C26 -104.7(4) . . . . ?
C30 C25 C26 C27 0.7(6) . . . . ?
N3 C25 C26 C27 178.7(4) . . . . ?
C25 C26 C27 C28 -0.4(7) . . . . ?
C26 C27 C28 C29 -0.3(7) . . . . ?
C31B O3 C29 C28 10.6(19) . . . . ?
C31 O3 C29 C28 158.1(5) . . . . ?
C31B O3 C29 C30 -173.1(18) . . . . ?
C31 O3 C29 C30 -25.6(7) . . . . ?
C27 C28 C29 O3 176.9(4) . . . . ?
C27 C28 C29 C30 0.5(7) . . . . ?
C26 C25 C30 C29 -0.5(6) . . . . ?
N3 C25 C30 C29 -178.5(4) . . . . ?
O3 C29 C30 C25 -176.3(4) . . . . ?
C28 C29 C30 C25 -0.1(7) . . . . ?
C29 O3 C31 C33 -63.8(7) . . . . ?
C29 O3 C31 C32 172.4(6) . . . . ?
C29 O3 C31B C33B -79(3) . . . . ?
C29 O3 C31B C32B 155.1(17) . . . . ?
C34 C35 C36 C37 172(2) . . . . ?
C35 C36 C37 C38 -176(2) . . . . ?
