#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:41:38 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229932 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/71/7047171.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_7047171
loop_
_publ_author_name
'Liu, Hsueh-Ju'
'Ziegler, Micah S.'
'Tilley, T. Don'
_publ_section_title
;
 Synthesis, structures, and reactivity studies of cyclometalated
 N-heterocyclic carbene complexes of ruthenium.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12138
_journal_page_last               12146
_journal_paper_doi               10.1039/c8dt01925h
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C29 H33 Ru N2, O8 C20 H40 K, O2.5 C10 H20'
_chemical_formula_sum            'C59 H93 K N2 O10.5 Ru'
_chemical_formula_weight         1138.52
_chemical_name_common            hj3162
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-07-05 deposited with the CCDC.
2018-07-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 129.486(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   41.960(3)
_cell_length_b                   12.2682(10)
_cell_length_c                   30.258(3)
_cell_measurement_reflns_used    9657
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.28
_cell_measurement_theta_min      2.27
_cell_volume                     12021.3(18)
_computing_cell_refinement       'Bruker APEX2 v. 2011.4'
_computing_data_collection       'Bruker APEX2 v. 2011.4'
_computing_data_reduction        'Bruker APEX2 v. 2011.4'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Superflip V04/17/13'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            156380
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.414
_diffrn_reflns_theta_min         1.744
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.386
_exptl_absorpt_correction_T_max  0.8747
_exptl_absorpt_correction_T_min  0.7835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_description       block
_exptl_crystal_F_000             4864
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     873
_refine_ls_number_reflns         11042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0402
_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)+(0.0522P)²+26.4630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1095
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9209
_reflns_number_total             11042
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt01925h2.cif
_cod_data_source_block           hj3162
_cod_depositor_comments
'Adding full bibliography for 7047167--7047171.cif.'
_cod_original_formula_sum        'C59 H93 K N2 O10.50 Ru'
_cod_database_code               7047171
_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   0.955
_shelx_estimated_absorpt_t_max   0.981
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
C1 C 0.40999(7) 0.0865(2) 0.01101(10) 0.0272(5) Uani 1 1 d . . . . .
C2 C 0.39385(8) -0.1079(2) 0.00533(12) 0.0338(6) Uani 1 1 d . . . . .
C3 C 0.35220(8) -0.0870(2) -0.02037(11) 0.0334(6) Uani 1 1 d . . . . .
C4 C 0.33371(8) 0.0204(2) -0.04657(11) 0.0341(6) Uani 1 1 d . . . . .
H4A H 0.3048 0.0229 -0.0615 0.041 Uiso 1 1 calc R U . . .
H4B H 0.3338 0.0338 -0.0787 0.041 Uiso 1 1 calc R U . . .
C5 C 0.33106(9) -0.1719(3) -0.01792(13) 0.0418(7) Uani 1 1 d . . . . .
H5 H 0.3029 -0.1615 -0.0348 0.050 Uiso 1 1 calc R U . . .
C6 C 0.34985(10) -0.2705(3) 0.00832(14) 0.0473(7) Uani 1 1 d . . . . .
H6 H 0.3344 -0.3269 0.0085 0.057 Uiso 1 1 calc R U . . .
C7 C 0.39092(11) -0.2871(2) 0.03428(14) 0.0471(7) Uani 1 1 d . . . . .
H7 H 0.4037 -0.3545 0.0527 0.056 Uiso 1 1 calc R U . . .
C8 C 0.41373(9) -0.2052(2) 0.03367(12) 0.0399(7) Uani 1 1 d . . . . .
C9 C 0.45915(10) -0.2227(3) 0.06509(15) 0.0515(8) Uani 1 1 d . . . . .
H9A H 0.4630 -0.2505 0.0384 0.077 Uiso 1 1 calc R U . . .
H9B H 0.4701 -0.2756 0.0960 0.077 Uiso 1 1 calc R U . . .
H9C H 0.4739 -0.1533 0.0813 0.077 Uiso 1 1 calc R U . . .
C10 C 0.43832(8) -0.0282(2) -0.01577(12) 0.0379(6) Uani 1 1 d . . . . .
H10 H 0.4452 -0.0931 -0.0251 0.045 Uiso 1 1 calc R U . . .
C11 C 0.44862(8) 0.0731(2) -0.01832(12) 0.0374(6) Uani 1 1 d . . . . .
H11 H 0.4642 0.0935 -0.0298 0.045 Uiso 1 1 calc R U . . .
C12 C 0.43300(8) 0.2600(2) -0.00077(11) 0.0310(6) Uani 1 1 d . . . . .
C13 C 0.39552(8) 0.3128(2) -0.02287(11) 0.0324(6) Uani 1 1 d . . . . .
C14 C 0.35798(8) 0.2480(2) -0.04689(11) 0.0337(6) Uani 1 1 d . . . . .
H14A H 0.3506 0.2041 -0.0797 0.040 Uiso 1 1 calc R U . . .
H14B H 0.3346 0.2970 -0.0606 0.040 Uiso 1 1 calc R U . . .
C15 C 0.39670(9) 0.4268(2) -0.02022(12) 0.0400(7) Uani 1 1 d . . . . .
H15 H 0.3724 0.4653 -0.0337 0.048 Uiso 1 1 calc R U . . .
C16 C 0.43209(10) 0.4853(2) 0.00138(13) 0.0442(7) Uani 1 1 d . . . . .
H16 H 0.4317 0.5627 0.0021 0.053 Uiso 1 1 calc R U . . .
C17 C 0.46787(9) 0.4312(2) 0.02176(13) 0.0419(7) Uani 1 1 d . . . . .
H17 H 0.4919 0.4719 0.0357 0.050 Uiso 1 1 calc R U . . .
C18 C 0.46938(8) 0.3174(2) 0.02228(12) 0.0366(6) Uani 1 1 d . . . . .
C19 C 0.51010(9) 0.2624(3) 0.04805(14) 0.0480(8) Uani 1 1 d . . . . .
H19A H 0.5114 0.2449 0.0176 0.072 Uiso 1 1 calc R U . . .
H19B H 0.5124 0.1952 0.0674 0.072 Uiso 1 1 calc R U . . .
H19C H 0.5329 0.3115 0.0758 0.072 Uiso 1 1 calc R U . . .
C20 C 0.40626(8) 0.1568(3) 0.11228(12) 0.0407(7) Uani 1 1 d . . . . .
C21 C 0.45164(10) 0.1319(4) 0.15685(15) 0.0808(15) Uani 1 1 d . . . . .
H21A H 0.4676 0.1824 0.1525 0.121 Uiso 1 1 calc R U . . .
H21B H 0.4569 0.0569 0.1519 0.121 Uiso 1 1 calc R U . . .
H21C H 0.4599 0.1402 0.1951 0.121 Uiso 1 1 calc R U . . .
C22 C 0.37388(10) 0.0811(2) 0.09168(12) 0.0409(7) Uani 1 1 d . . . . .
C23 C 0.37828(17) -0.0339(3) 0.11258(18) 0.0824(14) Uani 1 1 d . . . . .
H23A H 0.4036 -0.0662 0.1231 0.124 Uiso 1 1 calc R U . . .
H23B H 0.3544 -0.0772 0.0821 0.124 Uiso 1 1 calc R U . . .
H23C H 0.3796 -0.0329 0.1461 0.124 Uiso 1 1 calc R U . . .
C24 C 0.33591(9) 0.1393(3) 0.05270(12) 0.0404(7) Uani 1 1 d . . . . .
C25 C 0.29368(11) 0.0908(4) 0.02160(16) 0.0762(13) Uani 1 1 d . . . . .
H25A H 0.2873 0.0863 0.0476 0.114 Uiso 1 1 calc R U . . .
H25B H 0.2930 0.0175 0.0081 0.114 Uiso 1 1 calc R U . . .
H25C H 0.2731 0.1368 -0.0112 0.114 Uiso 1 1 calc R U . . .
C26 C 0.34491(9) 0.2488(2) 0.05031(12) 0.0391(7) Uani 1 1 d . . . . .
C27 C 0.31472(13) 0.3402(3) 0.01752(16) 0.0750(13) Uani 1 1 d . . . . .
H27A H 0.2873 0.3101 -0.0129 0.112 Uiso 1 1 calc R U . . .
H27B H 0.3236 0.3860 0.0006 0.112 Uiso 1 1 calc R U . . .
H27C H 0.3135 0.3841 0.0435 0.112 Uiso 1 1 calc R U . . .
C28 C 0.38915(9) 0.2609(2) 0.08806(12) 0.0394(7) Uani 1 1 d . . . . .
C29 C 0.41228(15) 0.3669(3) 0.10504(19) 0.0761(13) Uani 1 1 d . . . . .
H29A H 0.4176 0.3955 0.1395 0.114 Uiso 1 1 calc R U . . .
H29B H 0.3957 0.4196 0.0738 0.114 Uiso 1 1 calc R U . . .
H29C H 0.4386 0.3548 0.1130 0.114 Uiso 1 1 calc R U . . .
C60 C 0.55289(18) 0.9637(5) 0.1360(3) 0.1011(18) Uani 1 1 d . . . . .
H60A H 0.5358 0.9014 0.1110 0.121 Uiso 1 1 calc R U . . .
H60B H 0.5596 1.0096 0.1160 0.121 Uiso 1 1 calc R U . . .
C61 C 0.5891(2) 0.9266(6) 0.1883(4) 0.146(3) Uani 1 1 d . . . . .
H61A H 0.6117 0.9794 0.2034 0.176 Uiso 1 1 calc R U . . .
H61B H 0.5974 0.8556 0.1829 0.176 Uiso 1 1 calc R U . . .
C62 C 0.5816(3) 0.9150(9) 0.2274(3) 0.211(5) Uani 1 1 d . . . . .
H62A H 0.6042 0.9484 0.2646 0.253 Uiso 1 1 calc R U . . .
H62B H 0.5796 0.8370 0.2336 0.253 Uiso 1 1 calc R U . . .
C63 C 0.54229(16) 0.9709(5) 0.2020(2) 0.0978(16) Uani 1 1 d . . . . .
H63A H 0.5457 1.0249 0.2290 0.117 Uiso 1 1 calc R U . . .
H63B H 0.5207 0.9179 0.1916 0.117 Uiso 1 1 calc R U . . .
O70 O 0.2032(2) 0.5315(7) 0.7970(3) 0.233(3) Uani 1 1 d . . . . .
C70 C 0.2388(3) 0.5208(12) 0.8128(4) 0.229(7) Uani 1 1 d . . . . .
H70A H 0.2417 0.5678 0.7889 0.275 Uiso 1 1 calc R U . . .
H70B H 0.2428 0.4442 0.8069 0.275 Uiso 1 1 calc R U . . .
C71 C 0.2689(2) 0.5479(8) 0.8694(4) 0.182(4) Uani 1 1 d . . . . .
H71A H 0.2837 0.6147 0.8732 0.219 Uiso 1 1 calc R U . . .
H71B H 0.2891 0.4879 0.8905 0.219 Uiso 1 1 calc R U . . .
C72 C 0.2053(2) 0.5717(8) 0.8412(3) 0.149(3) Uani 1 1 d . . . . .
H72A H 0.1878 0.5276 0.8458 0.179 Uiso 1 1 calc R U . . .
H72B H 0.1955 0.6481 0.8334 0.179 Uiso 1 1 calc R U . . .
C73 C 0.2466(2) 0.5660(7) 0.8907(3) 0.145(3) Uani 1 1 d . . . . .
H73A H 0.2510 0.5050 0.9155 0.174 Uiso 1 1 calc R U . . .
H73B H 0.2554 0.6348 0.9127 0.174 Uiso 1 1 calc R U . . .
C80 C 0.4706(2) 0.6372(8) 0.2057(3) 0.141(3) Uani 1 1 d . . . . .
H80A H 0.4721 0.6322 0.1744 0.169 Uiso 1 1 calc R U . . .
H80B H 0.4427 0.6128 0.1903 0.169 Uiso 1 1 calc R U . . .
C81 C 0.4759(3) 0.7452(7) 0.2229(4) 0.199(5) Uani 1 1 d . . . . .
H81A H 0.4588 0.7639 0.2339 0.238 Uiso 1 1 calc R U . . .
H81B H 0.4695 0.7959 0.1927 0.238 Uiso 1 1 calc R U . . .
N1 N 0.41555(6) -0.02117(18) 0.00312(9) 0.0312(5) Uani 1 1 d . . . . .
N2 N 0.43229(6) 0.14372(17) -0.00096(9) 0.0296(5) Uani 1 1 d . . . . .
O60 O 0.53128(16) 1.0261(4) 0.1497(2) 0.1491(17) Uani 1 1 d . . . . .
O80 O 0.5000 0.5679(6) 0.2500 0.143(2) Uani 1 2 d S T P . .
K1 K 0.64476(2) 0.45168(5) 0.24257(3) 0.03796(15) Uani 1 1 d . . . . .
Ru1 Ru 0.37030(2) 0.14271(2) 0.01922(2) 0.02629(8) Uani 1 1 d . . . . .
O1 O 0.72362(19) 0.3741(7) 0.3242(3) 0.0538(18) Uani 0.467(7) 1 d . . P A 1
O2 O 0.6584(3) 0.2705(5) 0.3092(3) 0.0593(19) Uani 0.467(7) 1 d . . P A 1
O3 O 0.5811(2) 0.3840(7) 0.2439(3) 0.0551(18) Uani 0.467(7) 1 d . . P A 1
O4 O 0.5633(2) 0.5299(8) 0.1600(3) 0.0564(19) Uani 0.467(7) 1 d . . P A 1
O5 O 0.6307(3) 0.6451(6) 0.1841(3) 0.0578(19) Uani 0.467(7) 1 d . . P A 1
O6 O 0.7077(3) 0.5342(7) 0.2452(3) 0.0582(19) Uani 0.467(7) 1 d . . P A 1
C30 C 0.7294(7) 0.2919(16) 0.3567(7) 0.071(7) Uani 0.467(7) 1 d . . P A 1
H30A H 0.7552 0.3071 0.3960 0.086 Uiso 0.467(7) 1 calc R U P A 1
H30B H 0.7347 0.2263 0.3431 0.086 Uiso 0.467(7) 1 calc R U P A 1
C31 C 0.6999(4) 0.2648(9) 0.3610(5) 0.082(3) Uani 0.467(7) 1 d . . P A 1
H31A H 0.7028 0.3138 0.3894 0.098 Uiso 0.467(7) 1 calc R U P A 1
H31B H 0.7053 0.1896 0.3761 0.098 Uiso 0.467(7) 1 calc R U P A 1
C32 C 0.6201(9) 0.2297(12) 0.2953(11) 0.092(6) Uani 0.467(7) 1 d . . P A 1
H32A H 0.6145 0.1584 0.2763 0.110 Uiso 0.467(7) 1 calc R U P A 1
H32B H 0.6266 0.2143 0.3324 0.110 Uiso 0.467(7) 1 calc R U P A 1
C33 C 0.5876(5) 0.2787(13) 0.2666(5) 0.078(4) Uani 0.467(7) 1 d . . P A 1
H33A H 0.5785 0.2815 0.2899 0.094 Uiso 0.467(7) 1 calc R U P A 1
H33B H 0.5676 0.2309 0.2336 0.094 Uiso 0.467(7) 1 calc R U P A 1
C34 C 0.5421(9) 0.3970(18) 0.1931(13) 0.071(4) Uani 0.467(7) 1 d . . P A 1
H34A H 0.5217 0.3806 0.1985 0.085 Uiso 0.467(7) 1 calc R U P A 1
H34B H 0.5376 0.3452 0.1645 0.085 Uiso 0.467(7) 1 calc R U P A 1
C35 C 0.5359(3) 0.5119(11) 0.1713(4) 0.067(3) Uani 0.467(7) 1 d . . P A 1
H35A H 0.5070 0.5221 0.1359 0.081 Uiso 0.467(7) 1 calc R U P A 1
H35B H 0.5415 0.5645 0.2004 0.081 Uiso 0.467(7) 1 calc R U P A 1
C36 C 0.5589(8) 0.6313(14) 0.1306(8) 0.069(6) Uani 0.467(7) 1 d . . P A 1
H36A H 0.5331 0.6271 0.0904 0.083 Uiso 0.467(7) 1 calc R U P A 1
H36B H 0.5560 0.6928 0.1490 0.083 Uiso 0.467(7) 1 calc R U P A 1
C37 C 0.5904(4) 0.6529(8) 0.1309(4) 0.066(3) Uani 0.467(7) 1 d . . P A 1
H37A H 0.5867 0.7276 0.1160 0.079 Uiso 0.467(7) 1 calc R U P A 1
H37B H 0.5885 0.6022 0.1038 0.079 Uiso 0.467(7) 1 calc R U P A 1
C38 C 0.6603(7) 0.6694(15) 0.1781(7) 0.073(5) Uani 0.467(7) 1 d . . P A 1
H38A H 0.6580 0.7469 0.1674 0.087 Uiso 0.467(7) 1 calc R U P A 1
H38B H 0.6555 0.6241 0.1473 0.087 Uiso 0.467(7) 1 calc R U P A 1
C39 C 0.7027(4) 0.6473(13) 0.2335(5) 0.076(3) Uani 0.467(7) 1 d . . P A 1
H39A H 0.7238 0.6733 0.2310 0.091 Uiso 0.467(7) 1 calc R U P A 1
H39B H 0.7065 0.6871 0.2650 0.091 Uiso 0.467(7) 1 calc R U P A 1
C40 C 0.7483(5) 0.5095(14) 0.2945(8) 0.061(4) Uani 0.467(7) 1 d . . P A 1
H40A H 0.7564 0.5565 0.3268 0.073 Uiso 0.467(7) 1 calc R U P A 1
H40B H 0.7678 0.5218 0.2871 0.073 Uiso 0.467(7) 1 calc R U P A 1
C41 C 0.7488(3) 0.3886(12) 0.3089(4) 0.065(3) Uani 0.467(7) 1 d . . P A 1
H41A H 0.7385 0.3426 0.2753 0.078 Uiso 0.467(7) 1 calc R U P A 1
H41B H 0.7774 0.3659 0.3411 0.078 Uiso 0.467(7) 1 calc R U P A 1
O1A O 0.72963(19) 0.4209(6) 0.3090(2) 0.0530(15) Uani 0.533(7) 1 d . . P A 2
O2A O 0.6838(2) 0.2722(4) 0.3179(3) 0.0545(15) Uani 0.533(7) 1 d . . P A 2
O3A O 0.6019(2) 0.3327(6) 0.2689(3) 0.0646(18) Uani 0.533(7) 1 d . . P A 2
O4A O 0.56114(17) 0.4788(6) 0.1775(3) 0.0584(17) Uani 0.533(7) 1 d . . P A 2
O5A O 0.6072(2) 0.6385(5) 0.1739(3) 0.0524(16) Uani 0.533(7) 1 d . . P A 2
O6A O 0.6893(2) 0.5783(6) 0.2216(3) 0.0517(15) Uani 0.533(7) 1 d . . P A 2
C30A C 0.7442(3) 0.3159(8) 0.3306(4) 0.064(2) Uani 0.533(7) 1 d . . P A 2
H30C H 0.7744 0.3201 0.3622 0.077 Uiso 0.533(7) 1 calc R U P A 2
H30D H 0.7398 0.2706 0.3000 0.077 Uiso 0.533(7) 1 calc R U P A 2
C31A C 0.7261(7) 0.2631(16) 0.3508(9) 0.087(7) Uani 0.533(7) 1 d . . P A 2
H31C H 0.7331 0.1847 0.3551 0.104 Uiso 0.533(7) 1 calc R U P A 2
H31D H 0.7390 0.2919 0.3895 0.104 Uiso 0.533(7) 1 calc R U P A 2
C32A C 0.6650(4) 0.2473(8) 0.3421(6) 0.079(3) Uani 0.533(7) 1 d . . P A 2
H32C H 0.6686 0.1679 0.3498 0.095 Uiso 0.533(7) 1 calc R U P A 2
H32D H 0.6818 0.2837 0.3799 0.095 Uiso 0.533(7) 1 calc R U P A 2
C33A C 0.6292(6) 0.2671(14) 0.3193(7) 0.088(4) Uani 0.533(7) 1 d . . P A 2
H33C H 0.6294 0.3007 0.3492 0.106 Uiso 0.533(7) 1 calc R U P A 2
H33D H 0.6154 0.1955 0.3105 0.106 Uiso 0.533(7) 1 calc R U P A 2
C34A C 0.5589(3) 0.3241(9) 0.2217(6) 0.090(4) Uani 0.533(7) 1 d . . P A 2
H34C H 0.5448 0.2896 0.2346 0.108 Uiso 0.533(7) 1 calc R U P A 2
H34D H 0.5549 0.2768 0.1920 0.108 Uiso 0.533(7) 1 calc R U P A 2
C35A C 0.5395(7) 0.4366(14) 0.1955(11) 0.071(4) Uani 0.533(7) 1 d . . P A 2
H35C H 0.5097 0.4294 0.1626 0.085 Uiso 0.533(7) 1 calc R U P A 2
H35D H 0.5428 0.4851 0.2244 0.085 Uiso 0.533(7) 1 calc R U P A 2
C36A C 0.5454(3) 0.5821(10) 0.1530(4) 0.070(3) Uani 0.533(7) 1 d . . P A 2
H36C H 0.5157 0.5762 0.1194 0.084 Uiso 0.533(7) 1 calc R U P A 2
H36D H 0.5482 0.6316 0.1812 0.084 Uiso 0.533(7) 1 calc R U P A 2
C37A C 0.5668(7) 0.623(2) 0.1365(10) 0.125(11) Uani 0.533(7) 1 d . . P A 2
H37C H 0.5614 0.5741 0.1064 0.151 Uiso 0.533(7) 1 calc R U P A 2
H37D H 0.5542 0.6943 0.1180 0.151 Uiso 0.533(7) 1 calc R U P A 2
C38A C 0.6277(4) 0.6774(7) 0.1532(5) 0.068(3) Uani 0.533(7) 1 d . . P A 2
H38C H 0.6165 0.7497 0.1351 0.081 Uiso 0.533(7) 1 calc R U P A 2
H38D H 0.6228 0.6266 0.1240 0.081 Uiso 0.533(7) 1 calc R U P A 2
C39A C 0.6730(5) 0.6864(13) 0.2018(7) 0.068(4) Uani 0.533(7) 1 d . . P A 2
H39C H 0.6868 0.7231 0.1888 0.082 Uiso 0.533(7) 1 calc R U P A 2
H39D H 0.6779 0.7299 0.2332 0.082 Uiso 0.533(7) 1 calc R U P A 2
C40A C 0.7326(3) 0.5800(9) 0.2671(5) 0.071(3) Uani 0.533(7) 1 d . . P A 2
H40C H 0.7390 0.6246 0.2992 0.085 Uiso 0.533(7) 1 calc R U P A 2
H40D H 0.7468 0.6123 0.2538 0.085 Uiso 0.533(7) 1 calc R U P A 2
C41A C 0.7472(4) 0.4629(13) 0.2870(8) 0.063(4) Uani 0.533(7) 1 d . . P A 2
H41C H 0.7395 0.4178 0.2544 0.076 Uiso 0.533(7) 1 calc R U P A 2
H41D H 0.7777 0.4616 0.3167 0.076 Uiso 0.533(7) 1 calc R U P A 2
O8 O 0.6725(3) 0.6107(11) 0.3256(4) 0.066(3) Uani 0.55(3) 1 d . . P A 3
C46 C 0.7065(9) 0.588(3) 0.3883(11) 0.088(8) Uani 0.55(3) 1 d . . P A 3
H46A H 0.7089 0.5080 0.3953 0.106 Uiso 0.55(3) 1 calc R U P A 3
H46B H 0.7332 0.6146 0.4003 0.106 Uiso 0.55(3) 1 calc R U P A 3
C47 C 0.6976(5) 0.6372(18) 0.4180(5) 0.070(4) Uani 0.55(3) 1 d . . P A 3
H47A H 0.7087 0.7123 0.4278 0.084 Uiso 0.55(3) 1 calc R U P A 3
H47B H 0.7098 0.5971 0.4540 0.084 Uiso 0.55(3) 1 calc R U P A 3
C48 C 0.6503(4) 0.6391(19) 0.3801(6) 0.091(5) Uani 0.55(3) 1 d . . P A 3
H48A H 0.6393 0.5709 0.3832 0.109 Uiso 0.55(3) 1 calc R U P A 3
H48B H 0.6404 0.7024 0.3886 0.109 Uiso 0.55(3) 1 calc R U P A 3
C49 C 0.6402(7) 0.650(2) 0.3221(8) 0.084(6) Uani 0.55(3) 1 d . . P A 3
H49A H 0.6148 0.6080 0.2929 0.101 Uiso 0.55(3) 1 calc R U P A 3
H49B H 0.6351 0.7273 0.3102 0.101 Uiso 0.55(3) 1 calc R U P A 3
O8A O 0.6682(4) 0.5593(19) 0.3352(8) 0.095(6) Uani 0.45(3) 1 d . . P A 4
C46A C 0.7069(11) 0.609(3) 0.3773(13) 0.065(5) Uani 0.45(3) 1 d . . P A 4
H46C H 0.7133 0.6648 0.3603 0.078 Uiso 0.45(3) 1 calc R U P A 4
H46D H 0.7294 0.5544 0.3979 0.078 Uiso 0.45(3) 1 calc R U P A 4
C47A C 0.6997(11) 0.664(3) 0.4193(13) 0.137(12) Uani 0.45(3) 1 d . . P A 4
H47C H 0.7031 0.6110 0.4467 0.164 Uiso 0.45(3) 1 calc R U P A 4
H47D H 0.7176 0.7281 0.4401 0.164 Uiso 0.45(3) 1 calc R U P A 4
C48A C 0.6569(8) 0.694(2) 0.3745(9) 0.103(7) Uani 0.45(3) 1 d . . P A 4
H48C H 0.6427 0.7016 0.3908 0.124 Uiso 0.45(3) 1 calc R U P A 4
H48D H 0.6555 0.7649 0.3577 0.124 Uiso 0.45(3) 1 calc R U P A 4
C49A C 0.6375(10) 0.614(4) 0.3321(14) 0.142(15) Uani 0.45(3) 1 d . . P A 4
H49C H 0.6172 0.6472 0.2939 0.171 Uiso 0.45(3) 1 calc R U P A 4
H49D H 0.6227 0.5618 0.3385 0.171 Uiso 0.45(3) 1 calc R U P A 4
O7 O 0.62639(9) 0.3095(2) 0.16069(13) 0.0765(8) Uani 1 1 d . . . . .
C42 C 0.62601(14) 0.1982(4) 0.16811(19) 0.0753(11) Uani 1 1 d . . . . .
H42A H 0.5978 0.1690 0.1392 0.090 Uiso 1 1 calc R U . . .
H42B H 0.6350 0.1828 0.2067 0.090 Uiso 1 1 calc R U . . .
C43 C 0.65438(13) 0.1469(4) 0.1615(2) 0.0792(12) Uani 1 1 d . . . . .
H43A H 0.6778 0.1125 0.1979 0.095 Uiso 1 1 calc R U . . .
H43B H 0.6398 0.0903 0.1313 0.095 Uiso 1 1 calc R U . . .
C44 C 0.66921(14) 0.2336(4) 0.14550(19) 0.0776(12) Uani 1 1 d . . . . .
H44A H 0.6699 0.2093 0.1149 0.093 Uiso 1 1 calc R U . . .
H44B H 0.6971 0.2583 0.1789 0.093 Uiso 1 1 calc R U . . .
C45 C 0.63751(18) 0.3226(4) 0.1244(2) 0.0964(16) Uani 1 1 d . . . . .
H45A H 0.6495 0.3955 0.1294 0.116 Uiso 1 1 calc R U . . .
H45B H 0.6133 0.3120 0.0835 0.116 Uiso 1 1 calc R U . . .
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'
K K 0.2009 0.2494 '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
N1 C1 N2 102.8(2) . .
N1 C1 Ru1 127.29(18) . .
N2 C1 Ru1 128.56(18) . .
C8 C2 C3 122.7(3) . .
C8 C2 N1 121.1(2) . .
C3 C2 N1 116.2(2) . .
C5 C3 C2 116.1(3) . .
C5 C3 C4 123.9(3) . .
C2 C3 C4 120.0(2) . .
C3 C4 Ru1 107.53(17) . .
C3 C4 H4A 110.2 . .
Ru1 C4 H4A 110.2 . .
C3 C4 H4B 110.2 . .
Ru1 C4 H4B 110.2 . .
H4A C4 H4B 108.5 . .
C6 C5 C3 122.1(3) . .
C6 C5 H5 119.0 . .
C3 C5 H5 119.0 . .
C7 C6 C5 120.3(3) . .
C7 C6 H6 119.9 . .
C5 C6 H6 119.9 . .
C6 C7 C8 120.3(3) . .
C6 C7 H7 119.8 . .
C8 C7 H7 119.8 . .
C7 C8 C2 118.5(3) . .
C7 C8 C9 119.5(3) . .
C2 C8 C9 122.0(3) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C11 C10 N1 107.3(2) . .
C11 C10 H10 126.3 . .
N1 C10 H10 126.3 . .
C10 C11 N2 107.5(2) . .
C10 C11 H11 126.2 . .
N2 C11 H11 126.2 . .
C18 C12 C13 122.5(3) . .
C18 C12 N2 121.3(2) . .
C13 C12 N2 116.2(2) . .
C15 C13 C12 116.2(2) . .
C15 C13 C14 123.6(2) . .
C12 C13 C14 120.2(2) . .
C13 C14 Ru1 108.37(17) . .
C13 C14 H14A 110.0 . .
Ru1 C14 H14A 110.0 . .
C13 C14 H14B 110.0 . .
Ru1 C14 H14B 110.0 . .
H14A C14 H14B 108.4 . .
C16 C15 C13 122.2(3) . .
C16 C15 H15 118.9 . .
C13 C15 H15 118.9 . .
C17 C16 C15 119.9(3) . .
C17 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
C16 C17 C18 121.0(3) . .
C16 C17 H17 119.5 . .
C18 C17 H17 119.5 . .
C17 C18 C12 118.1(3) . .
C17 C18 C19 118.7(3) . .
C12 C18 C19 123.2(3) . .
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 . .
C28 C20 C22 109.4(2) . .
C28 C20 C21 125.5(3) . .
C22 C20 C21 124.8(3) . .
C28 C20 Ru1 72.52(16) . .
C22 C20 Ru1 72.57(16) . .
C21 C20 Ru1 125.3(2) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 C24 106.8(3) . .
C20 C22 C23 126.8(3) . .
C24 C22 C23 126.0(3) . .
C20 C22 Ru1 70.00(16) . .
C24 C22 Ru1 71.17(16) . .
C23 C22 Ru1 130.0(2) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C26 C24 C22 108.9(2) . .
C26 C24 C25 126.3(3) . .
C22 C24 C25 124.7(3) . .
C26 C24 Ru1 71.75(15) . .
C22 C24 Ru1 71.40(16) . .
C25 C24 Ru1 124.7(2) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 C28 108.0(2) . .
C24 C26 C27 127.3(3) . .
C28 C26 C27 124.6(3) . .
C24 C26 Ru1 71.41(15) . .
C28 C26 Ru1 71.04(15) . .
C27 C26 Ru1 125.9(2) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C20 C28 C26 106.9(3) . .
C20 C28 C29 126.6(3) . .
C26 C28 C29 125.9(3) . .
C20 C28 Ru1 70.10(16) . .
C26 C28 Ru1 71.29(15) . .
C29 C28 Ru1 130.5(2) . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C61 C60 O60 106.0(5) . .
C61 C60 H60A 110.5 . .
O60 C60 H60A 110.5 . .
C61 C60 H60B 110.5 . .
O60 C60 H60B 110.5 . .
H60A C60 H60B 108.7 . .
C60 C61 C62 108.8(5) . .
C60 C61 H61A 109.9 . .
C62 C61 H61A 109.9 . .
C60 C61 H61B 109.9 . .
C62 C61 H61B 109.9 . .
H61A C61 H61B 108.3 . .
C61 C62 C63 106.8(6) . .
C61 C62 H62A 110.4 . .
C63 C62 H62A 110.4 . .
C61 C62 H62B 110.4 . .
C63 C62 H62B 110.4 . .
H62A C62 H62B 108.6 . .
C62 C63 O60 104.6(5) . .
C62 C63 H63A 110.8 . .
O60 C63 H63A 110.8 . .
C62 C63 H63B 110.8 . .
O60 C63 H63B 110.8 . .
H63A C63 H63B 108.9 . .
C70 O70 C72 110.0(7) . .
O70 C70 C71 112.2(7) . .
O70 C70 H70A 109.2 . .
C71 C70 H70A 109.2 . .
O70 C70 H70B 109.2 . .
C71 C70 H70B 109.2 . .
H70A C70 H70B 107.9 . .
C70 C71 C73 104.5(5) . .
C70 C71 H71A 110.9 . .
C73 C71 H71A 110.9 . .
C70 C71 H71B 110.9 . .
C73 C71 H71B 110.9 . .
H71A C71 H71B 108.9 . .
O70 C72 C73 107.2(7) . .
O70 C72 H72A 110.3 . .
C73 C72 H72A 110.3 . .
O70 C72 H72B 110.3 . .
C73 C72 H72B 110.3 . .
H72A C72 H72B 108.5 . .
C72 C73 C71 104.0(7) . .
C72 C73 H73A 111.0 . .
C71 C73 H73A 111.0 . .
C72 C73 H73B 111.0 . .
C71 C73 H73B 111.0 . .
H73A C73 H73B 109.0 . .
C81 C80 O80 112.9(7) . .
C81 C80 H80A 109.0 . .
O80 C80 H80A 109.0 . .
C81 C80 H80B 109.0 . .
O80 C80 H80B 109.0 . .
H80A C80 H80B 107.8 . .
C80 C81 C81 100.5(5) . 2_655
C80 C81 H81A 111.7 . .
C81 C81 H81A 111.7 2_655 .
C80 C81 H81B 111.7 . .
C81 C81 H81B 111.7 2_655 .
H81A C81 H81B 109.5 . .
C1 N1 C10 111.3(2) . .
C1 N1 C2 121.3(2) . .
C10 N1 C2 126.6(2) . .
C1 N2 C11 110.9(2) . .
C1 N2 C12 121.3(2) . .
C11 N2 C12 127.4(2) . .
C60 O60 C63 103.7(5) . .
C80 O80 C80 104.7(9) 2_655 .
O8A K1 O7 169.5(6) . .
O7 K1 O4A 86.09(14) . .
O7 K1 O1 94.50(15) . .
O7 K1 O6 88.47(16) . .
O1 K1 O6 61.4(2) . .
O7 K1 O8 171.2(2) . .
O7 K1 O1A 93.58(14) . .
O4A K1 O1A 179.1(2) . .
O7 K1 O5 98.35(17) . .
O1 K1 O5 120.8(3) . .
O6 K1 O5 61.5(3) . .
O7 K1 O6A 89.59(14) . .
O4A K1 O6A 120.3(2) . .
O1A K1 O6A 60.5(2) . .
O7 K1 O3A 93.65(14) . .
O4A K1 O3A 60.4(2) . .
O1A K1 O3A 118.8(2) . .
O6A K1 O3A 176.73(17) . .
O7 K1 O2 87.50(16) . .
O1 K1 O2 60.1(3) . .
O6 K1 O2 120.8(3) . .
O5 K1 O2 173.9(2) . .
O7 K1 O5A 98.56(14) . .
O4A K1 O5A 60.7(2) . .
O1A K1 O5A 120.2(2) . .
O6A K1 O5A 61.3(2) . .
O3A K1 O5A 118.5(2) . .
C1 Ru1 C14 79.28(10) . .
C1 Ru1 C4 78.61(10) . .
C14 Ru1 C4 87.16(11) . .
C1 Ru1 C20 104.10(10) . .
C14 Ru1 C20 135.03(12) . .
C4 Ru1 C20 137.78(12) . .
C1 Ru1 C24 154.06(11) . .
C14 Ru1 C24 126.31(11) . .
C4 Ru1 C24 96.85(10) . .
C20 Ru1 C24 62.28(10) . .
C1 Ru1 C28 121.47(10) . .
C14 Ru1 C28 102.17(11) . .
C4 Ru1 C28 158.89(10) . .
C20 Ru1 C28 37.38(11) . .
C24 Ru1 C28 62.33(10) . .
C1 Ru1 C22 118.29(11) . .
C14 Ru1 C22 160.66(10) . .
C4 Ru1 C22 103.54(11) . .
C20 Ru1 C22 37.43(11) . .
C24 Ru1 C22 37.43(11) . .
C28 Ru1 C22 62.64(11) . .
C1 Ru1 C26 158.47(11) . .
C14 Ru1 C26 98.33(11) . .
C4 Ru1 C26 122.82(10) . .
C20 Ru1 C26 62.44(10) . .
C24 Ru1 C26 36.84(11) . .
C28 Ru1 C26 37.67(10) . .
C22 Ru1 C26 62.34(11) . .
C30 O1 C41 121.3(16) . .
C30 O1 K1 118.7(12) . .
C41 O1 K1 112.8(7) . .
C31 O2 C32 130.5(14) . .
C31 O2 K1 112.3(8) . .
C32 O2 K1 112.2(10) . .
C34 O3 C33 112.3(14) . .
C34 O3 K1 114.6(14) . .
C33 O3 K1 112.7(8) . .
C35 O4 C36 118.0(16) . .
C35 O4 K1 116.5(7) . .
C36 O4 K1 116.1(11) . .
C38 O5 C37 110.8(11) . .
C38 O5 K1 114.6(9) . .
C37 O5 K1 113.4(7) . .
C40 O6 C39 111.3(11) . .
C40 O6 K1 116.0(9) . .
C39 O6 K1 111.2(7) . .
O1 C30 C31 120.5(17) . .
O1 C30 H30A 107.2 . .
C31 C30 H30A 107.2 . .
O1 C30 H30B 107.2 . .
C31 C30 H30B 107.2 . .
H30A C30 H30B 106.8 . .
C30 C31 O2 115.6(12) . .
C30 C31 H31A 108.4 . .
O2 C31 H31A 108.4 . .
C30 C31 H31B 108.4 . .
O2 C31 H31B 108.4 . .
H31A C31 H31B 107.5 . .
C33 C32 O2 124.4(14) . .
C33 C32 H32A 106.2 . .
O2 C32 H32A 106.2 . .
C33 C32 H32B 106.2 . .
O2 C32 H32B 106.2 . .
H32A C32 H32B 106.4 . .
C32 C33 O3 125.9(15) . .
C32 C33 H33A 105.9 . .
O3 C33 H33A 105.9 . .
C32 C33 H33B 105.9 . .
O3 C33 H33B 105.9 . .
H33A C33 H33B 106.2 . .
O3 C34 C35 110.6(19) . .
O3 C34 H34A 109.5 . .
C35 C34 H34A 109.5 . .
O3 C34 H34B 109.5 . .
C35 C34 H34B 109.5 . .
H34A C34 H34B 108.1 . .
O4 C35 C34 108.1(14) . .
O4 C35 H35A 110.1 . .
C34 C35 H35A 110.1 . .
O4 C35 H35B 110.1 . .
C34 C35 H35B 110.1 . .
H35A C35 H35B 108.4 . .
C37 C36 O4 114.6(17) . .
C37 C36 H36A 108.6 . .
O4 C36 H36A 108.6 . .
C37 C36 H36B 108.6 . .
O4 C36 H36B 108.6 . .
H36A C36 H36B 107.6 . .
C36 C37 O5 116.9(13) . .
C36 C37 H37A 108.1 . .
O5 C37 H37A 108.1 . .
C36 C37 H37B 108.1 . .
O5 C37 H37B 108.1 . .
H37A C37 H37B 107.3 . .
O5 C38 C39 109.6(13) . .
O5 C38 H38A 109.8 . .
C39 C38 H38A 109.8 . .
O5 C38 H38B 109.8 . .
C39 C38 H38B 109.8 . .
H38A C38 H38B 108.2 . .
O6 C39 C38 109.8(12) . .
O6 C39 H39A 109.7 . .
C38 C39 H39A 109.7 . .
O6 C39 H39B 109.7 . .
C38 C39 H39B 109.7 . .
H39A C39 H39B 108.2 . .
O6 C40 C41 107.2(11) . .
O6 C40 H40A 110.3 . .
C41 C40 H40A 110.3 . .
O6 C40 H40B 110.3 . .
C41 C40 H40B 110.3 . .
H40A C40 H40B 108.5 . .
O1 C41 C40 109.6(12) . .
O1 C41 H41A 109.7 . .
C40 C41 H41A 109.7 . .
O1 C41 H41B 109.7 . .
C40 C41 H41B 109.7 . .
H41A C41 H41B 108.2 . .
C41A O1A C30A 111.2(12) . .
C41A O1A K1 115.8(8) . .
C30A O1A K1 116.3(7) . .
C31A O2A C32A 119.7(13) . .
C31A O2A K1 117.7(10) . .
C32A O2A K1 111.0(7) . .
C34A O3A C33A 132.0(11) . .
C34A O3A K1 112.7(7) . .
C33A O3A K1 111.9(8) . .
C36A O4A C35A 109.3(10) . .
C36A O4A K1 116.5(6) . .
C35A O4A K1 121.3(11) . .
C37A O5A C38A 118.3(15) . .
C37A O5A K1 109.1(13) . .
C38A O5A K1 112.7(5) . .
C40A O6A C39A 111.6(10) . .
C40A O6A K1 114.6(6) . .
C39A O6A K1 113.5(7) . .
O1A C30A C31A 115.5(12) . .
O1A C30A H30C 108.4 . .
C31A C30A H30C 108.4 . .
O1A C30A H30D 108.4 . .
C31A C30A H30D 108.4 . .
H30C C30A H30D 107.5 . .
O2A C31A C30A 116.9(15) . .
O2A C31A H31C 108.1 . .
C30A C31A H31C 108.1 . .
O2A C31A H31D 108.1 . .
C30A C31A H31D 108.1 . .
H31C C31A H31D 107.3 . .
C33A C32A O2A 124.1(13) . .
C33A C32A H32C 106.3 . .
O2A C32A H32C 106.3 . .
C33A C32A H32D 106.3 . .
O2A C32A H32D 106.3 . .
H32C C32A H32D 106.4 . .
C32A C33A O3A 125.3(12) . .
C32A C33A H33C 106.0 . .
O3A C33A H33C 106.0 . .
C32A C33A H33D 106.0 . .
O3A C33A H33D 106.0 . .
H33C C33A H33D 106.3 . .
O3A C34A C35A 111.6(13) . .
O3A C34A H34C 109.3 . .
C35A C34A H34C 109.3 . .
O3A C34A H34D 109.3 . .
C35A C34A H34D 109.3 . .
H34C C34A H34D 108.0 . .
O4A C35A C34A 105.3(13) . .
O4A C35A H35C 110.7 . .
C34A C35A H35C 110.7 . .
O4A C35A H35D 110.7 . .
C34A C35A H35D 110.7 . .
H35C C35A H35D 108.8 . .
C37A C36A O4A 109.1(14) . .
C37A C36A H36C 109.9 . .
O4A C36A H36C 109.9 . .
C37A C36A H36D 109.9 . .
O4A C36A H36D 109.9 . .
H36C C36A H36D 108.3 . .
O5A C37A C36A 121(2) . .
O5A C37A K1 49.8(9) . .
C36A C37A K1 83.7(12) . .
O5A C37A H37C 107.0 . .
C36A C37A H37C 107.0 . .
K1 C37A H37C 90.7 . .
O5A C37A H37D 107.0 . .
C36A C37A H37D 107.0 . .
K1 C37A H37D 155.2 . .
H37C C37A H37D 106.7 . .
O5A C38A C39A 109.7(10) . .
O5A C38A H38C 109.7 . .
C39A C38A H38C 109.7 . .
O5A C38A H38D 109.7 . .
C39A C38A H38D 109.7 . .
H38C C38A H38D 108.2 . .
O6A C39A C38A 108.3(11) . .
O6A C39A H39C 110.0 . .
C38A C39A H39C 110.0 . .
O6A C39A H39D 110.0 . .
C38A C39A H39D 110.0 . .
H39C C39A H39D 108.4 . .
O6A C40A C41A 108.4(9) . .
O6A C40A H40C 110.0 . .
C41A C40A H40C 110.0 . .
O6A C40A H40D 110.0 . .
C41A C40A H40D 110.0 . .
H40C C40A H40D 108.4 . .
O1A C41A C40A 109.8(11) . .
O1A C41A H41C 109.7 . .
C40A C41A H41C 109.7 . .
O1A C41A H41D 109.7 . .
C40A C41A H41D 109.7 . .
H41C C41A H41D 108.2 . .
C49 O8 C46 105.0(15) . .
C49 O8 K1 110.3(13) . .
C46 O8 K1 121.4(15) . .
C47 C46 O8 109(2) . .
C47 C46 H46A 110.0 . .
O8 C46 H46A 110.0 . .
C47 C46 H46B 110.0 . .
O8 C46 H46B 110.0 . .
H46A C46 H46B 108.4 . .
C46 C47 C48 106.8(17) . .
C46 C47 H47A 110.4 . .
C48 C47 H47A 110.4 . .
C46 C47 H47B 110.4 . .
C48 C47 H47B 110.4 . .
H47A C47 H47B 108.6 . .
C49 C48 C47 98.3(12) . .
C49 C48 H48A 112.1 . .
C47 C48 H48A 112.1 . .
C49 C48 H48B 112.1 . .
C47 C48 H48B 112.1 . .
H48A C48 H48B 109.7 . .
O8 C49 C48 109.9(14) . .
O8 C49 K1 48.1(10) . .
C48 C49 K1 129.2(15) . .
O8 C49 H49A 109.7 . .
C48 C49 H49A 109.7 . .
K1 C49 H49A 61.8 . .
O8 C49 H49B 109.7 . .
C48 C49 H49B 109.7 . .
K1 C49 H49B 120.7 . .
H49A C49 H49B 108.2 . .
C49A O8A C46A 110(2) . .
C49A O8A K1 117.3(15) . .
C46A O8A K1 127.4(17) . .
O8A C46A C47A 102(2) . .
O8A C46A H46C 111.4 . .
C47A C46A H46C 111.4 . .
O8A C46A H46D 111.4 . .
C47A C46A H46D 111.4 . .
H46C C46A H46D 109.3 . .
C48A C47A C46A 96(2) . .
C48A C47A H47C 112.5 . .
C46A C47A H47C 112.5 . .
C48A C47A H47D 112.5 . .
C46A C47A H47D 112.5 . .
H47C C47A H47D 110.0 . .
C49A C48A C47A 109(2) . .
C49A C48A H48C 109.8 . .
C47A C48A H48C 109.8 . .
C49A C48A H48D 109.8 . .
C47A C48A H48D 109.8 . .
H48C C48A H48D 108.2 . .
C48A C49A O8A 107(2) . .
C48A C49A K1 145(3) . .
O8A C49A K1 42.0(12) . .
C48A C49A H49C 110.2 . .
O8A C49A H49C 110.2 . .
K1 C49A H49C 76.5 . .
C48A C49A H49D 110.2 . .
O8A C49A H49D 110.2 . .
K1 C49A H49D 99.2 . .
H49C C49A H49D 108.5 . .
C42 O7 C45 105.9(3) . .
C42 O7 K1 120.8(3) . .
C45 O7 K1 125.5(3) . .
O7 C42 C43 107.8(4) . .
O7 C42 H42A 110.1 . .
C43 C42 H42A 110.1 . .
O7 C42 H42B 110.1 . .
C43 C42 H42B 110.1 . .
H42A C42 H42B 108.5 . .
C44 C43 C42 106.7(4) . .
C44 C43 H43A 110.4 . .
C42 C43 H43A 110.4 . .
C44 C43 H43B 110.4 . .
C42 C43 H43B 110.4 . .
H43A C43 H43B 108.6 . .
C43 C44 C45 102.7(4) . .
C43 C44 H44A 111.2 . .
C45 C44 H44A 111.2 . .
C43 C44 H44B 111.2 . .
C45 C44 H44B 111.2 . .
H44A C44 H44B 109.1 . .
O7 C45 C44 102.8(3) . .
O7 C45 H45A 111.2 . .
C44 C45 H45A 111.2 . .
O7 C45 H45B 111.2 . .
C44 C45 H45B 111.2 . .
H45A C45 H45B 109.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.388(3) .
C1 N2 1.389(3) .
C1 Ru1 1.959(2) .
C2 C8 1.396(4) .
C2 C3 1.413(4) .
C2 N1 1.429(4) .
C3 C5 1.400(4) .
C3 C4 1.479(4) .
C4 Ru1 2.164(3) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.385(4) .
C5 H5 0.9500 .
C6 C7 1.381(5) .
C6 H6 0.9500 .
C7 C8 1.395(4) .
C7 H7 0.9500 .
C8 C9 1.509(4) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.334(4) .
C10 N1 1.393(3) .
C10 H10 0.9500 .
C11 N2 1.398(3) .
C11 H11 0.9500 .
C12 C18 1.400(4) .
C12 C13 1.415(4) .
C12 N2 1.427(3) .
C13 C15 1.400(4) .
C13 C14 1.478(4) .
C14 Ru1 2.150(3) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.383(4) .
C15 H15 0.9500 .
C16 C17 1.377(4) .
C16 H16 0.9500 .
C17 C18 1.397(4) .
C17 H17 0.9500 .
C18 C19 1.513(4) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C28 1.419(4) .
C20 C22 1.422(4) .
C20 C21 1.507(4) .
C20 Ru1 2.198(3) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C24 1.431(4) .
C22 C23 1.508(5) .
C22 Ru1 2.232(3) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C26 1.410(4) .
C24 C25 1.503(4) .
C24 Ru1 2.229(3) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C28 1.441(4) .
C26 C27 1.499(4) .
C26 Ru1 2.233(3) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C29 1.504(4) .
C28 Ru1 2.230(3) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C60 C61 1.401(9) .
C60 O60 1.435(6) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 C62 1.409(10) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 C63 1.472(8) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 O60 1.499(6) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
O70 C70 1.253(9) .
O70 C72 1.376(9) .
C70 C71 1.373(11) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 C73 1.454(10) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 C73 1.395(8) .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C80 C81 1.388(10) .
C80 O80 1.394(8) .
C80 H80A 0.9900 .
C80 H80B 0.9900 .
C81 C81 1.601(16) 2_655
C81 H81A 0.9900 .
C81 H81B 0.9900 .
O80 C80 1.394(8) 2_655
K1 O8A 2.657(13) .
K1 O7 2.710(3) .
K1 O4A 2.741(6) .
K1 O1 2.749(6) .
K1 O6 2.781(7) .
K1 O8 2.784(12) .
K1 O1A 2.786(6) .
K1 O5 2.790(7) .
K1 O6A 2.795(7) .
K1 O3A 2.796(7) .
K1 O2 2.804(7) .
K1 O5A 2.809(6) .
O1 C30 1.32(2) .
O1 C41 1.406(15) .
O2 C31 1.421(16) .
O2 C32 1.47(2) .
O3 C34 1.37(3) .
O3 C33 1.406(18) .
O4 C35 1.414(14) .
O4 C36 1.47(2) .
O5 C38 1.40(2) .
O5 C37 1.412(14) .
O6 C40 1.41(2) .
O6 C39 1.414(17) .
C30 C31 1.37(3) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.21(3) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.51(3) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.35(3) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.50(2) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.54(2) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
O1A C41A 1.37(2) .
O1A C30A 1.397(12) .
O2A C31A 1.38(2) .
O2A C32A 1.412(13) .
O3A C34A 1.423(15) .
O3A C33A 1.437(19) .
O4A C36A 1.403(14) .
O4A C35A 1.42(3) .
O5A C37A 1.32(2) .
O5A C38A 1.430(13) .
O6A C40A 1.419(12) .
O6A C39A 1.436(18) .
C30A C31A 1.40(3) .
C30A H30C 0.9900 .
C30A H30D 0.9900 .
C31A H31C 0.9900 .
C31A H31D 0.9900 .
C32A C33A 1.21(2) .
C32A H32C 0.9900 .
C32A H32D 0.9900 .
C33A H33C 0.9900 .
C33A H33D 0.9900 .
C34A C35A 1.54(2) .
C34A H34C 0.9900 .
C34A H34D 0.9900 .
C35A H35C 0.9900 .
C35A H35D 0.9900 .
C36A C37A 1.37(3) .
C36A H36C 0.9900 .
C36A H36D 0.9900 .
C37A H37C 0.9900 .
C37A H37D 0.9900 .
C38A C39A 1.493(18) .
C38A H38C 0.9900 .
C38A H38D 0.9900 .
C39A H39C 0.9900 .
C39A H39D 0.9900 .
C40A C41A 1.528(17) .
C40A H40C 0.9900 .
C40A H40D 0.9900 .
C41A H41C 0.9900 .
C41A H41D 0.9900 .
O8 C49 1.38(3) .
O8 C46 1.51(3) .
C46 C47 1.32(4) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.54(2) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 C49 1.53(2) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
O8A C49A 1.40(3) .
O8A C46A 1.41(4) .
C46A C47A 1.63(5) .
C46A H46C 0.9900 .
C46A H46D 0.9900 .
C47A C48A 1.45(4) .
C47A H47C 0.9900 .
C47A H47D 0.9900 .
C48A C49A 1.40(5) .
C48A H48C 0.9900 .
C48A H48D 0.9900 .
C49A H49C 0.9900 .
C49A H49D 0.9900 .
O7 C42 1.386(5) .
O7 C45 1.449(6) .
C42 C43 1.468(6) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.461(6) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45 1.513(6) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
