#------------------------------------------------------------------------------
#$Date: 2021-03-05 04:08:59 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/64/7706469.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_7706469
loop_
_publ_author_name
'Grass, Amanda'
'Kulathungage, Lakshani Wathsala'
'Wannipurage, Duleeka'
'Yousif, Maryam'
'Ward, Cassandra L.'
'Groysman, Stanislav'
_publ_section_title
;
 Synthesis, characterization, and alkoxide transfer reactivity of dimeric
 Tl₂(OR)₂ complexes.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2501
_journal_page_last               2509
_journal_paper_doi               10.1039/d0dt03917a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C27 H40 O Ru'
_chemical_formula_sum            'C27 H40 O Ru'
_chemical_formula_weight         481.66
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-12-29
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-01-05 deposited with the CCDC.	2021-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                106.093(2)
_cell_angle_beta                 98.321(2)
_cell_angle_gamma                93.777(2)
_cell_formula_units_Z            2
_cell_length_a                   8.1664(4)
_cell_length_b                   10.4284(5)
_cell_length_c                   14.7777(7)
_cell_measurement_reflns_used    9837
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.592
_cell_measurement_theta_min      2.536
_cell_volume                     1189.00(10)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            48194
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.146
_diffrn_reflns_theta_min         1.455
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  0.6483
_exptl_absorpt_correction_T_min  0.6140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0482 before and 0.0417 after correction.
The Ratio of minimum to maximum transmission is 0.9471.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.452
_refine_diff_density_min         -0.999
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         8331
_refine_ls_number_restraints     174
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0303
_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)+(0.0363P)²+0.5965P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0762
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7300
_reflns_number_total             8331
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03917a2.cif
_cod_data_source_block           sg896_0m
_cod_depositor_comments
'Adding full bibliography for 7706467--7706474.cif.'
_cod_database_code               7706469
_shelx_shelxl_version_number     2018/3
_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_max   0.855
_shelx_estimated_absorpt_t_min   0.793
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C12'-C10 \\sim C12-C10 \\sim C13-C10 \\sim C13'-C10 \\sim C11'-C10 \\sim
C11-C10 \\sim C16'-C14 \\sim C16-
 C14 \\sim C17'-C14 \\sim C17-C14 \\sim C15'-C14 \\sim C15-C14
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C10 \\sim C11 \\sim C12 \\sim C13 \\sim C11' \\sim C12' \\sim C13': within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C14 \\sim C15 \\sim C16 \\sim C17 \\sim C15' \\sim C16' \\sim C17': within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(C11')=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C12')=Sof(H12D)=Sof(H12E)=
 Sof(H12F)=Sof(C13')=Sof(H13D)=Sof(H13E)=Sof(H13F)=1-FVAR(1)
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(1)
 Sof(C15')=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16')=Sof(H16D)=Sof(H16E)=
 Sof(H16F)=Sof(C17')=Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(2)
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C20(H20)
5.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C11'(H11D,H11E,H11F),
 C12'(H12D,H12E,H12F), C13'(H13D,H13E,H13F), C15'(H15D,H15E,H15F), C16'(H16D,
 H16E,H16F), C17'(H17D,H17E,H17F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.47105(2) 0.77079(2) 0.22161(2) 0.01419(4) Uani 1 1 d . . . . .
O1 O 0.41780(15) 0.58186(11) 0.19706(8) 0.0175(2) Uani 1 1 d . . . . .
C1 C 0.33612(19) 0.77485(15) 0.33034(11) 0.0141(3) Uani 1 1 d . . . . .
C2 C 0.2907(2) 0.88380(16) 0.40066(11) 0.0156(3) Uani 1 1 d . . . . .
C3 C 0.2004(2) 0.85978(17) 0.46840(11) 0.0172(3) Uani 1 1 d . . . . .
H3 H 0.171(3) 0.933(2) 0.5128(16) 0.021 Uiso 1 1 d . U . . .
C4 C 0.1526(2) 0.73131(17) 0.47141(11) 0.0187(3) Uani 1 1 d . . . . .
C5 C 0.1958(2) 0.62355(17) 0.40339(12) 0.0188(3) Uani 1 1 d . . . . .
H5 H 0.161(3) 0.537(2) 0.4055(16) 0.023 Uiso 1 1 d . U . . .
C6 C 0.2841(2) 0.64344(16) 0.33320(11) 0.0161(3) Uani 1 1 d . . . . .
C7 C 0.3337(2) 1.02808(17) 0.40504(14) 0.0217(3) Uani 1 1 d . . . . .
H7A H 0.442(3) 1.048(2) 0.4078(18) 0.033 Uiso 1 1 d . U . . .
H7B H 0.300(3) 1.092(2) 0.4610(18) 0.033 Uiso 1 1 d . U . . .
H7C H 0.281(3) 1.046(2) 0.3499(18) 0.033 Uiso 1 1 d . U . . .
C8 C 0.0533(3) 0.7092(2) 0.54508(15) 0.0267(4) Uani 1 1 d . . . . .
H8A H 0.053(3) 0.782(3) 0.592(2) 0.040 Uiso 1 1 d . U . . .
H8B H 0.066(3) 0.638(3) 0.564(2) 0.040 Uiso 1 1 d . U . . .
H8C H -0.053(4) 0.687(3) 0.519(2) 0.040 Uiso 1 1 d . U . . .
C9 C 0.3295(2) 0.52677(16) 0.25617(11) 0.0170(3) Uani 1 1 d . . . . .
C10 C 0.4614(2) 0.44485(17) 0.30143(13) 0.0243(4) Uani 1 1 d D U . . .
C14 C 0.1642(2) 0.44591(17) 0.18536(12) 0.0224(3) Uani 1 1 d D U . . .
C18 C 0.8705(3) 0.8539(3) 0.30017(15) 0.0311(4) Uani 1 1 d . . . . .
H18A H 0.850(3) 0.878(3) 0.366(2) 0.047 Uiso 1 1 d . U . . .
H18B H 0.960(4) 0.913(3) 0.296(2) 0.047 Uiso 1 1 d . U . . .
H18C H 0.908(4) 0.767(3) 0.285(2) 0.047 Uiso 1 1 d . U . . .
C19 C 0.7196(2) 0.86229(19) 0.23165(12) 0.0210(3) Uani 1 1 d . . . . .
C20 C 0.6795(2) 0.76911(18) 0.13875(12) 0.0205(3) Uani 1 1 d . . . . .
H20 H 0.754591 0.706265 0.116945 0.025 Uiso 1 1 calc R U . . .
C21 C 0.5299(2) 0.76978(17) 0.07948(12) 0.0185(3) Uani 1 1 d . . . . .
H21 H 0.495(3) 0.703(2) 0.0193(16) 0.022 Uiso 1 1 d . U . . .
C22 C 0.4163(2) 0.86462(17) 0.11109(12) 0.0174(3) Uani 1 1 d . . . . .
C23 C 0.4699(2) 0.97019(17) 0.19748(12) 0.0185(3) Uani 1 1 d . . . . .
H23 H 0.400(3) 1.031(2) 0.2168(16) 0.022 Uiso 1 1 d . U . . .
C24 C 0.6194(2) 0.96871(18) 0.25717(13) 0.0201(3) Uani 1 1 d . . . . .
H24 H 0.647(3) 1.031(2) 0.3181(17) 0.024 Uiso 1 1 d . U . . .
C25 C 0.2504(2) 0.85632(17) 0.04817(13) 0.0201(3) Uani 1 1 d . . . . .
H25 H 0.217(3) 0.764(2) 0.0161(16) 0.024 Uiso 1 1 d . U . . .
C26 C 0.2726(3) 0.9257(2) -0.02883(15) 0.0281(4) Uani 1 1 d . . . . .
H26A H 0.300(3) 1.019(3) -0.001(2) 0.042 Uiso 1 1 d . U . . .
H26B H 0.168(4) 0.913(3) -0.075(2) 0.042 Uiso 1 1 d . U . . .
H26C H 0.354(3) 0.888(3) -0.063(2) 0.042 Uiso 1 1 d . U . . .
C27 C 0.1163(2) 0.9127(2) 0.10433(16) 0.0275(4) Uani 1 1 d . . . . .
H27A H 0.109(3) 0.876(3) 0.153(2) 0.041 Uiso 1 1 d . U . . .
H27B H 0.007(3) 0.889(3) 0.063(2) 0.041 Uiso 1 1 d . U . . .
H27C H 0.137(3) 1.007(3) 0.1320(19) 0.041 Uiso 1 1 d . U . . .
C11 C 0.3797(9) 0.3392(6) 0.3417(6) 0.0285(12) Uani 0.587(19) 1 d D U P A 1
H11A H 0.310776 0.268900 0.289102 0.043 Uiso 0.587(19) 1 calc R U P A 1
H11B H 0.309826 0.382641 0.387241 0.043 Uiso 0.587(19) 1 calc R U P A 1
H11C H 0.466600 0.299096 0.374085 0.043 Uiso 0.587(19) 1 calc R U P A 1
C12 C 0.5660(13) 0.3694(10) 0.2294(8) 0.0318(17) Uani 0.587(19) 1 d D U P A 1
H12A H 0.492661 0.302337 0.176758 0.048 Uiso 0.587(19) 1 calc R U P A 1
H12B H 0.647473 0.324407 0.261428 0.048 Uiso 0.587(19) 1 calc R U P A 1
H12C H 0.624354 0.433340 0.204048 0.048 Uiso 0.587(19) 1 calc R U P A 1
C13 C 0.5829(8) 0.5435(6) 0.3838(5) 0.0296(12) Uani 0.587(19) 1 d D U P A 1
H13A H 0.631036 0.615163 0.361243 0.044 Uiso 0.587(19) 1 calc R U P A 1
H13B H 0.672015 0.495922 0.406654 0.044 Uiso 0.587(19) 1 calc R U P A 1
H13C H 0.523309 0.582651 0.436053 0.044 Uiso 0.587(19) 1 calc R U P A 1
C15 C 0.0793(10) 0.3333(7) 0.2180(5) 0.0321(18) Uani 0.350(9) 1 d D U P B 1
H15A H -0.022608 0.291839 0.172497 0.048 Uiso 0.350(9) 1 calc R U P B 1
H15B H 0.051223 0.371552 0.281534 0.048 Uiso 0.350(9) 1 calc R U P B 1
H15C H 0.155447 0.265078 0.220558 0.048 Uiso 0.350(9) 1 calc R U P B 1
C16 C 0.2090(11) 0.3728(8) 0.0870(5) 0.0272(16) Uani 0.350(9) 1 d D U P B 1
H16A H 0.272827 0.436776 0.064242 0.041 Uiso 0.350(9) 1 calc R U P B 1
H16B H 0.106500 0.335086 0.041066 0.041 Uiso 0.350(9) 1 calc R U P B 1
H16C H 0.275900 0.300245 0.093641 0.041 Uiso 0.350(9) 1 calc R U P B 1
C17 C 0.0421(8) 0.5415(6) 0.1680(7) 0.0274(16) Uani 0.350(9) 1 d D U P B 1
H17A H 0.098452 0.613891 0.149544 0.041 Uiso 0.350(9) 1 calc R U P B 1
H17B H -0.002705 0.579653 0.226492 0.041 Uiso 0.350(9) 1 calc R U P B 1
H17C H -0.049095 0.493316 0.116516 0.041 Uiso 0.350(9) 1 calc R U P B 1
C11' C 0.4126(14) 0.3757(13) 0.3738(9) 0.037(2) Uani 0.413(19) 1 d D U P A 2
H11D H 0.394116 0.443589 0.431117 0.055 Uiso 0.413(19) 1 calc R U P A 2
H11E H 0.502309 0.324506 0.391112 0.055 Uiso 0.413(19) 1 calc R U P A 2
H11F H 0.310178 0.314731 0.345516 0.055 Uiso 0.413(19) 1 calc R U P A 2
C12' C 0.5284(17) 0.3433(13) 0.2220(9) 0.029(2) Uani 0.413(19) 1 d D U P A 2
H12D H 0.561173 0.387949 0.176106 0.044 Uiso 0.413(19) 1 calc R U P A 2
H12E H 0.441310 0.269002 0.189146 0.044 Uiso 0.413(19) 1 calc R U P A 2
H12F H 0.625246 0.308287 0.250269 0.044 Uiso 0.413(19) 1 calc R U P A 2
C13' C 0.6139(11) 0.5480(8) 0.3559(9) 0.0336(19) Uani 0.413(19) 1 d D U P A 2
H13D H 0.697698 0.502778 0.386099 0.050 Uiso 0.413(19) 1 calc R U P A 2
H13E H 0.578407 0.619726 0.405087 0.050 Uiso 0.413(19) 1 calc R U P A 2
H13F H 0.661871 0.586502 0.310880 0.050 Uiso 0.413(19) 1 calc R U P A 2
C15' C 0.0260(5) 0.3937(4) 0.2317(2) 0.0307(10) Uani 0.650(9) 1 d D U P B 2
H15D H 0.072540 0.338419 0.270735 0.046 Uiso 0.650(9) 1 calc R U P B 2
H15E H -0.063578 0.339566 0.181497 0.046 Uiso 0.650(9) 1 calc R U P B 2
H15F H -0.018478 0.470063 0.272089 0.046 Uiso 0.650(9) 1 calc R U P B 2
C16' C 0.2004(6) 0.3311(5) 0.1048(3) 0.0314(10) Uani 0.650(9) 1 d D U P B 2
H16D H 0.103088 0.304211 0.053673 0.047 Uiso 0.650(9) 1 calc R U P B 2
H16E H 0.225168 0.254744 0.128909 0.047 Uiso 0.650(9) 1 calc R U P B 2
H16F H 0.296463 0.360224 0.079649 0.047 Uiso 0.650(9) 1 calc R U P B 2
C17' C 0.0816(5) 0.5456(4) 0.1367(3) 0.0266(8) Uani 0.650(9) 1 d D U P B 2
H17D H 0.063799 0.626000 0.185857 0.040 Uiso 0.650(9) 1 calc R U P B 2
H17E H -0.025594 0.502546 0.097603 0.040 Uiso 0.650(9) 1 calc R U P B 2
H17F H 0.154689 0.571185 0.096006 0.040 Uiso 0.650(9) 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'
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
O1 Ru1 C1 81.32(5) . . ?
O1 Ru1 C19 122.91(6) . . ?
O1 Ru1 C20 99.43(6) . . ?
O1 Ru1 C21 98.40(6) . . ?
O1 Ru1 C22 120.85(6) . . ?
O1 Ru1 C23 158.30(6) . . ?
O1 Ru1 C24 160.34(6) . . ?
C1 Ru1 C19 128.47(6) . . ?
C1 Ru1 C20 162.96(6) . . ?
C1 Ru1 C21 160.43(6) . . ?
C1 Ru1 C22 125.94(6) . . ?
C1 Ru1 C23 106.56(6) . . ?
C1 Ru1 C24 107.56(6) . . ?
C19 Ru1 C20 37.80(6) . . ?
C19 Ru1 C21 68.01(6) . . ?
C19 Ru1 C23 68.38(7) . . ?
C19 Ru1 C24 38.00(7) . . ?
C21 Ru1 C20 36.58(6) . . ?
C22 Ru1 C19 82.96(6) . . ?
C22 Ru1 C20 68.35(6) . . ?
C22 Ru1 C21 38.31(6) . . ?
C22 Ru1 C23 38.27(6) . . ?
C22 Ru1 C24 68.69(6) . . ?
C23 Ru1 C20 78.99(7) . . ?
C23 Ru1 C21 67.30(6) . . ?
C23 Ru1 C24 37.03(6) . . ?
C24 Ru1 C20 66.87(7) . . ?
C24 Ru1 C21 79.10(6) . . ?
C9 O1 Ru1 122.42(9) . . ?
C2 C1 Ru1 131.38(12) . . ?
C6 C1 Ru1 111.86(11) . . ?
C6 C1 C2 116.76(14) . . ?
C1 C2 C7 122.67(15) . . ?
C3 C2 C1 120.36(15) . . ?
C3 C2 C7 116.96(14) . . ?
C2 C3 H3 118.6(14) . . ?
C4 C3 C2 122.40(15) . . ?
C4 C3 H3 119.0(14) . . ?
C3 C4 C5 118.13(15) . . ?
C3 C4 C8 120.89(16) . . ?
C5 C4 C8 120.97(16) . . ?
C4 C5 H5 117.4(14) . . ?
C4 C5 C6 121.20(15) . . ?
C6 C5 H5 121.4(14) . . ?
C1 C6 C9 116.61(14) . . ?
C5 C6 C1 121.14(14) . . ?
C5 C6 C9 122.25(14) . . ?
C2 C7 H7A 112.2(16) . . ?
C2 C7 H7B 112.8(14) . . ?
C2 C7 H7C 110.4(15) . . ?
H7A C7 H7B 107(2) . . ?
H7A C7 H7C 106(2) . . ?
H7B C7 H7C 108(2) . . ?
C4 C8 H8A 113.5(18) . . ?
C4 C8 H8B 117.6(18) . . ?
C4 C8 H8C 110.0(18) . . ?
H8A C8 H8B 113(2) . . ?
H8A C8 H8C 104(2) . . ?
H8B C8 H8C 96(2) . . ?
O1 C9 C6 107.68(13) . . ?
O1 C9 C10 103.85(13) . . ?
O1 C9 C14 103.99(12) . . ?
C6 C9 C10 111.15(13) . . ?
C6 C9 C14 110.17(13) . . ?
C10 C9 C14 118.99(13) . . ?
C11 C10 C9 113.2(3) . . ?
C12 C10 C9 112.9(5) . . ?
C12 C10 C11 106.6(5) . . ?
C13 C10 C9 109.0(3) . . ?
C13 C10 C11 107.7(3) . . ?
C13 C10 C12 107.1(4) . . ?
C11' C10 C9 119.1(4) . . ?
C11' C10 C12' 109.5(7) . . ?
C11' C10 C13' 105.3(4) . . ?
C12' C10 C9 110.5(7) . . ?
C12' C10 C13' 105.0(6) . . ?
C13' C10 C9 106.4(3) . . ?
C15 C14 C9 114.7(3) . . ?
C15 C14 C16 104.7(4) . . ?
C16 C14 C9 109.6(3) . . ?
C17 C14 C9 110.3(3) . . ?
C17 C14 C15 110.4(4) . . ?
C17 C14 C16 106.9(4) . . ?
C15' C14 C9 116.82(18) . . ?
C15' C14 C17' 104.5(2) . . ?
C16' C14 C9 113.0(2) . . ?
C16' C14 C15' 108.7(2) . . ?
C16' C14 C17' 105.8(3) . . ?
C17' C14 C9 107.02(18) . . ?
H18A C18 H18B 109(2) . . ?
H18A C18 H18C 109(2) . . ?
H18B C18 H18C 106(2) . . ?
C19 C18 H18A 111.4(17) . . ?
C19 C18 H18B 109.1(18) . . ?
C19 C18 H18C 112.5(17) . . ?
C18 C19 Ru1 126.33(14) . . ?
C20 C19 Ru1 74.25(10) . . ?
C20 C19 C18 120.95(16) . . ?
C24 C19 Ru1 73.26(10) . . ?
C24 C19 C18 120.05(16) . . ?
C24 C19 C20 118.91(16) . . ?
Ru1 C20 H20 134.5 . . ?
C19 C20 Ru1 67.95(9) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 Ru1 71.11(9) . . ?
C21 C20 C19 120.18(16) . . ?
C21 C20 H20 119.9 . . ?
Ru1 C21 H21 128.8(13) . . ?
C20 C21 Ru1 72.31(10) . . ?
C20 C21 H21 121.9(13) . . ?
C20 C21 C22 120.50(16) . . ?
C22 C21 Ru1 67.66(9) . . ?
C22 C21 H21 117.4(13) . . ?
C21 C22 Ru1 74.03(9) . . ?
C21 C22 C25 119.15(15) . . ?
C23 C22 Ru1 73.56(9) . . ?
C23 C22 C21 118.35(15) . . ?
C23 C22 C25 122.30(15) . . ?
C25 C22 Ru1 127.34(11) . . ?
Ru1 C23 H23 126.3(14) . . ?
C22 C23 Ru1 68.17(9) . . ?
C22 C23 H23 118.7(15) . . ?
C24 C23 Ru1 71.70(10) . . ?
C24 C23 C22 120.36(16) . . ?
C24 C23 H23 120.4(15) . . ?
Ru1 C24 H24 125.9(14) . . ?
C19 C24 Ru1 68.75(10) . . ?
C19 C24 H24 118.5(14) . . ?
C23 C24 Ru1 71.27(10) . . ?
C23 C24 C19 120.29(16) . . ?
C23 C24 H24 120.7(14) . . ?
C22 C25 H25 106.8(14) . . ?
C22 C25 C26 109.55(15) . . ?
C22 C25 C27 112.92(15) . . ?
C26 C25 H25 107.0(14) . . ?
C27 C25 H25 108.8(14) . . ?
C27 C25 C26 111.55(16) . . ?
C25 C26 H26A 110.6(17) . . ?
C25 C26 H26B 111.0(16) . . ?
C25 C26 H26C 109.8(17) . . ?
H26A C26 H26B 107(2) . . ?
H26A C26 H26C 111(2) . . ?
H26B C26 H26C 108(2) . . ?
C25 C27 H27A 111.4(17) . . ?
C25 C27 H27B 110.1(16) . . ?
C25 C27 H27C 112.2(16) . . ?
H27A C27 H27B 106(2) . . ?
H27A C27 H27C 107(2) . . ?
H27B C27 H27C 110(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C11' H11D 109.5 . . ?
C10 C11' H11E 109.5 . . ?
C10 C11' H11F 109.5 . . ?
H11D C11' H11E 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
C10 C12' H12D 109.5 . . ?
C10 C12' H12E 109.5 . . ?
C10 C12' H12F 109.5 . . ?
H12D C12' H12E 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
C10 C13' H13D 109.5 . . ?
C10 C13' H13E 109.5 . . ?
C10 C13' H13F 109.5 . . ?
H13D C13' H13E 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C14 C15' H15D 109.5 . . ?
C14 C15' H15E 109.5 . . ?
C14 C15' H15F 109.5 . . ?
H15D C15' H15E 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C14 C16' H16D 109.5 . . ?
C14 C16' H16E 109.5 . . ?
C14 C16' H16F 109.5 . . ?
H16D C16' H16E 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
C14 C17' H17D 109.5 . . ?
C14 C17' H17E 109.5 . . ?
C14 C17' H17F 109.5 . . ?
H17D C17' H17E 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 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 O1 1.9099(12) . ?
Ru1 C1 2.0684(15) . ?
Ru1 C19 2.1518(17) . ?
Ru1 C20 2.2344(17) . ?
Ru1 C21 2.2189(16) . ?
Ru1 C22 2.1347(16) . ?
Ru1 C23 2.2055(17) . ?
Ru1 C24 2.2109(18) . ?
O1 C9 1.4211(19) . ?
C1 C2 1.422(2) . ?
C1 C6 1.421(2) . ?
C2 C3 1.392(2) . ?
C2 C7 1.504(2) . ?
C3 H3 0.93(2) . ?
C3 C4 1.385(2) . ?
C4 C5 1.388(2) . ?
C4 C8 1.505(2) . ?
C5 H5 0.94(2) . ?
C5 C6 1.398(2) . ?
C6 C9 1.525(2) . ?
C7 H7A 0.89(3) . ?
C7 H7B 1.00(3) . ?
C7 H7C 0.93(3) . ?
C8 H8A 0.88(3) . ?
C8 H8B 0.87(3) . ?
C8 H8C 0.88(3) . ?
C9 C10 1.602(2) . ?
C9 C14 1.606(2) . ?
C10 C11 1.547(4) . ?
C10 C12 1.540(5) . ?
C10 C13 1.532(5) . ?
C10 C11' 1.528(6) . ?
C10 C12' 1.540(6) . ?
C10 C13' 1.552(6) . ?
C14 C15 1.548(5) . ?
C14 C16 1.550(6) . ?
C14 C17 1.501(5) . ?
C14 C15' 1.545(3) . ?
C14 C16' 1.515(4) . ?
C14 C17' 1.555(4) . ?
C18 H18A 0.98(3) . ?
C18 H18B 0.94(3) . ?
C18 H18C 0.95(3) . ?
C18 C19 1.502(3) . ?
C19 C20 1.423(2) . ?
C19 C24 1.421(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.398(2) . ?
C21 H21 0.96(2) . ?
C21 C22 1.431(2) . ?
C22 C23 1.424(2) . ?
C22 C25 1.511(2) . ?
C23 H23 0.90(2) . ?
C23 C24 1.402(2) . ?
C24 H24 0.94(2) . ?
C25 H25 0.95(2) . ?
C25 C26 1.533(3) . ?
C25 C27 1.520(3) . ?
C26 H26A 0.94(3) . ?
C26 H26B 0.99(3) . ?
C26 H26C 0.94(3) . ?
C27 H27A 0.91(3) . ?
C27 H27B 0.98(3) . ?
C27 H27C 0.95(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C11' H11D 0.9800 . ?
C11' H11E 0.9800 . ?
C11' H11F 0.9800 . ?
C12' H12D 0.9800 . ?
C12' H12E 0.9800 . ?
C12' H12F 0.9800 . ?
C13' H13D 0.9800 . ?
C13' H13E 0.9800 . ?
C13' H13F 0.9800 . ?
C15' H15D 0.9800 . ?
C15' H15E 0.9800 . ?
C15' H15F 0.9800 . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 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
Ru1 O1 C9 C6 2.62(17) . . . . ?
Ru1 O1 C9 C10 -115.32(12) . . . . ?
Ru1 O1 C9 C14 119.52(11) . . . . ?
Ru1 C1 C2 C3 -178.74(12) . . . . ?
Ru1 C1 C2 C7 2.4(2) . . . . ?
Ru1 C1 C6 C5 177.88(13) . . . . ?
Ru1 C1 C6 C9 -2.19(18) . . . . ?
Ru1 C19 C20 C21 50.23(15) . . . . ?
Ru1 C19 C24 C23 -51.24(15) . . . . ?
Ru1 C20 C21 C22 49.39(14) . . . . ?
Ru1 C21 C22 C23 60.73(13) . . . . ?
Ru1 C21 C22 C25 -124.25(15) . . . . ?
Ru1 C22 C23 C24 51.20(15) . . . . ?
Ru1 C22 C25 C26 -173.50(13) . . . . ?
Ru1 C22 C25 C27 61.5(2) . . . . ?
Ru1 C23 C24 C19 50.11(15) . . . . ?
O1 C9 C10 C11 -161.1(3) . . . . ?
O1 C9 C10 C12 -39.9(5) . . . . ?
O1 C9 C10 C13 79.0(4) . . . . ?
O1 C9 C10 C11' 177.2(7) . . . . ?
O1 C9 C10 C12' -54.8(6) . . . . ?
O1 C9 C10 C13' 58.6(6) . . . . ?
O1 C9 C14 C15 157.5(4) . . . . ?
O1 C9 C14 C16 40.1(4) . . . . ?
O1 C9 C14 C17 -77.2(5) . . . . ?
O1 C9 C14 C15' -169.8(2) . . . . ?
O1 C9 C14 C16' 62.9(3) . . . . ?
O1 C9 C14 C17' -53.2(2) . . . . ?
C1 C2 C3 C4 0.7(2) . . . . ?
C1 C6 C9 O1 0.0(2) . . . . ?
C1 C6 C9 C10 113.12(16) . . . . ?
C1 C6 C9 C14 -112.80(16) . . . . ?
C2 C1 C6 C5 -1.3(2) . . . . ?
C2 C1 C6 C9 178.58(14) . . . . ?
C2 C3 C4 C5 -0.6(2) . . . . ?
C2 C3 C4 C8 -179.30(17) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C4 C5 C6 C1 1.5(3) . . . . ?
C4 C5 C6 C9 -178.46(16) . . . . ?
C5 C6 C9 O1 179.92(15) . . . . ?
C5 C6 C9 C10 -67.0(2) . . . . ?
C5 C6 C9 C14 67.1(2) . . . . ?
C6 C1 C2 C3 0.3(2) . . . . ?
C6 C1 C2 C7 -178.58(15) . . . . ?
C6 C9 C10 C11 83.4(4) . . . . ?
C6 C9 C10 C12 -155.4(5) . . . . ?
C6 C9 C10 C13 -36.5(4) . . . . ?
C6 C9 C10 C11' 61.7(7) . . . . ?
C6 C9 C10 C12' -170.3(6) . . . . ?
C6 C9 C10 C13' -56.9(6) . . . . ?
C6 C9 C14 C15 -87.4(4) . . . . ?
C6 C9 C14 C16 155.3(4) . . . . ?
C6 C9 C14 C17 37.9(5) . . . . ?
C6 C9 C14 C15' -54.7(3) . . . . ?
C6 C9 C14 C16' 178.0(3) . . . . ?
C6 C9 C14 C17' 61.9(2) . . . . ?
C7 C2 C3 C4 179.62(16) . . . . ?
C8 C4 C5 C6 178.23(17) . . . . ?
C10 C9 C14 C15 42.6(4) . . . . ?
C10 C9 C14 C16 -74.7(4) . . . . ?
C10 C9 C14 C17 168.0(4) . . . . ?
C10 C9 C14 C15' 75.3(3) . . . . ?
C10 C9 C14 C16' -52.0(3) . . . . ?
C10 C9 C14 C17' -168.1(2) . . . . ?
C14 C9 C10 C11 -46.2(4) . . . . ?
C14 C9 C10 C12 75.1(5) . . . . ?
C14 C9 C10 C13 -166.1(4) . . . . ?
C14 C9 C10 C11' -67.8(7) . . . . ?
C14 C9 C10 C12' 60.1(6) . . . . ?
C14 C9 C10 C13' 173.5(6) . . . . ?
C18 C19 C20 Ru1 123.27(19) . . . . ?
C18 C19 C20 C21 173.51(18) . . . . ?
C18 C19 C24 Ru1 -122.73(18) . . . . ?
C18 C19 C24 C23 -173.97(18) . . . . ?
C19 C20 C21 Ru1 -48.85(15) . . . . ?
C19 C20 C21 C22 0.5(3) . . . . ?
C20 C19 C24 Ru1 60.66(15) . . . . ?
C20 C19 C24 C23 9.4(3) . . . . ?
C20 C21 C22 Ru1 -51.44(15) . . . . ?
C20 C21 C22 C23 9.3(2) . . . . ?
C20 C21 C22 C25 -175.69(15) . . . . ?
C21 C22 C23 Ru1 -60.98(13) . . . . ?
C21 C22 C23 C24 -9.8(2) . . . . ?
C21 C22 C25 C26 -81.82(19) . . . . ?
C21 C22 C25 C27 153.20(16) . . . . ?
C22 C23 C24 Ru1 -49.64(14) . . . . ?
C22 C23 C24 C19 0.5(3) . . . . ?
C23 C22 C25 C26 93.0(2) . . . . ?
C23 C22 C25 C27 -32.0(2) . . . . ?
C24 C19 C20 Ru1 -60.15(15) . . . . ?
C24 C19 C20 C21 -9.9(3) . . . . ?
C25 C22 C23 Ru1 124.16(15) . . . . ?
C25 C22 C23 C24 175.36(16) . . . . ?
