#------------------------------------------------------------------------------
#$Date: 2019-11-08 02:13:22 +0100 (vie 08 de nov de 2019) $
#$Revision: 225006 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/79/7057974.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_7057974
loop_
_publ_author_name
'Ishida, Hideaki'
'Handa, Makoto'
'Hiromitsu, Ichiro'
'Ujiie, Seiji'
'Yoshioka, Daisuke'
'Mitsuhashi, Ryoji'
'Mikuriya, Masahiro'
_publ_section_title
;
 Magnetic and liquid-crystalline properties of chlorido- and
 cyanato-bridged chain complexes of mixed-valent dinuclear
 ruthenium(ii,iii) 3,4,5-trialkoxybenzoates
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1134
_journal_paper_doi               10.1039/C8NJ03436B
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C208 H352 Cl2 O44 Ru4'
_chemical_formula_weight         4032.05
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-11-09 deposited with the CCDC.
2018-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                95.436(2)
_cell_angle_beta                 100.385(2)
_cell_angle_gamma                93.743(2)
_cell_formula_units_Z            1
_cell_length_a                   15.891(3)
_cell_length_b                   16.458(3)
_cell_length_c                   21.442(3)
_cell_measurement_reflns_used    2849
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      20.3099
_cell_measurement_theta_min      2.4201
_cell_volume                     5471.7(16)
_computing_cell_refinement       'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_data_collection       'APEX3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/4'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3660
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.1455
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            34015
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.511
_diffrn_reflns_theta_min         1.475
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.365
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            reddish-brown
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       needle
_exptl_crystal_F_000             2162
_exptl_crystal_size_max          0.690
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.945
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1139
_refine_ls_number_reflns         25202
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1825
_refine_ls_R_factor_gt           0.0892
_refine_ls_shift/su_max          0.083
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1190P)²+5.7502P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2084
_refine_ls_wR_factor_ref         0.2654
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12494
_reflns_number_total             25202
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj03436b1.cif
_cod_data_source_block           Ru3C6Clm_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7057973--7057974.cif.
;
_cod_original_cell_volume        5471.6(15)
_cod_database_code               7057974
_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   0.787
_shelx_estimated_absorpt_t_max   0.964
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 -0.00156(3) 0.94144(3) 0.52460(3) 0.03365(15) Uani 1 1 d . . . . .
Ru2 Ru 0.03300(3) 0.56433(3) 0.51171(3) 0.03514(16) Uani 1 1 d . . . . .
Cl1 Cl -0.01363(13) 0.81302(12) 0.57966(10) 0.0566(5) Uani 1 1 d . . . . .
O1 O 0.1036(3) 0.9878(3) 0.5891(2) 0.0368(11) Uani 1 1 d . . . . .
O2 O 0.1055(3) 1.1034(3) 0.5420(2) 0.0366(11) Uani 1 1 d . . . . .
O3 O 0.3726(4) 1.0369(4) 0.7623(3) 0.090(2) Uani 1 1 d . . . . .
O4 O 0.4182(3) 1.1966(3) 0.7697(3) 0.0629(16) Uani 1 1 d . . . . .
O5 O 0.3296(3) 1.2951(3) 0.6966(2) 0.0464(12) Uani 1 1 d . . . . .
O6 O 0.0718(3) 0.8906(3) 0.4666(2) 0.0365(10) Uani 1 1 d . . . . .
O7 O 0.0744(3) 1.0042(3) 0.4175(2) 0.0378(11) Uani 1 1 d . . . . .
O8 O 0.2082(4) 0.6898(3) 0.3280(2) 0.0562(14) Uani 1 1 d . . . . .
O9 O 0.2097(4) 0.7586(3) 0.2217(3) 0.0575(14) Uani 1 1 d . . . . .
O10 O 0.1610(3) 0.9096(3) 0.2084(2) 0.0536(13) Uani 1 1 d . . . . .
O11 O 0.1454(3) 0.5181(3) 0.5031(2) 0.0382(11) Uani 1 1 d . . . . .
O12 O 0.0800(3) 0.3917(3) 0.4800(2) 0.0390(11) Uani 1 1 d . . . . .
O13 O 0.4599(3) 0.4695(3) 0.5624(2) 0.0420(12) Uani 1 1 d . . . . .
O14 O 0.4673(3) 0.3112(3) 0.5272(3) 0.0530(14) Uani 1 1 d . . . . .
O15 O 0.3296(3) 0.2121(3) 0.4748(3) 0.0493(13) Uani 1 1 d . . . . .
O16 O 0.0576(3) 0.5478(3) 0.6044(2) 0.0384(11) Uani 1 1 d . . . . .
O17 O -0.0063(3) 0.4196(3) 0.5810(2) 0.0372(11) Uani 1 1 d . . . . .
O18 O 0.1290(4) 0.5761(3) 0.8480(3) 0.0753(19) Uani 1 1 d . . . . .
O19 O 0.1210(4) 0.4220(4) 0.8782(3) 0.0678(17) Uani 1 1 d . . . . .
O20 O 0.0752(3) 0.2951(3) 0.7894(2) 0.0507(13) Uani 1 1 d . . . . .
O21 O 0.1032(4) 0.6980(6) 0.5322(4) 0.0396(14) Uani 1 1 d . . . . .
H21 H 0.091(8) 0.701(9) 0.521(6) 0.048 Uiso 1 1 d . U . . .
O22 O 0.010(2) 0.8744(18) 0.7416(18) 0.51(3) Uani 1 1 d . . . . .
H22 H 0.0128 0.9053 0.7755 0.763 Uiso 1 1 calc R U . . .
C1 C 0.1351(4) 1.0602(4) 0.5857(3) 0.0344(15) Uani 1 1 d . . . . .
C2 C 0.2081(4) 1.0964(4) 0.6348(3) 0.0377(16) Uani 1 1 d . . . . .
C3 C 0.2528(5) 1.0464(4) 0.6754(4) 0.0495(19) Uani 1 1 d . . . . .
H3 H 0.2353 0.9896 0.6721 0.059 Uiso 1 1 calc R U . . .
C4 C 0.3227(5) 1.0794(5) 0.7205(4) 0.062(2) Uani 1 1 d . . . . .
C5 C 0.3472(5) 1.1635(5) 0.7257(4) 0.052(2) Uani 1 1 d . . . . .
C6 C 0.3007(4) 1.2139(4) 0.6854(4) 0.0431(17) Uani 1 1 d . . . . .
C7 C 0.2330(4) 1.1796(4) 0.6393(3) 0.0381(16) Uani 1 1 d . . . . .
H7 H 0.2030 1.2128 0.6104 0.046 Uiso 1 1 calc R U . . .
C8A C 0.3654(9) 0.9509(8) 0.7449(6) 0.048(3) Uiso 0.605(12) 1 d . . P A 4
H8A1 H 0.3708 0.9387 0.6998 0.057 Uiso 0.605(12) 1 calc R U P A 4
H8A2 H 0.3091 0.9262 0.7504 0.057 Uiso 0.605(12) 1 calc R U P A 4
C9A C 0.4377(10) 0.9165(10) 0.7885(7) 0.064(4) Uiso 0.605(12) 1 d . . P A 4
H9A1 H 0.4934 0.9357 0.7780 0.077 Uiso 0.605(12) 1 calc R U P A 4
H9A2 H 0.4314 0.8560 0.7808 0.077 Uiso 0.605(12) 1 calc R U P A 4
C10A C 0.4384(15) 0.9431(14) 0.8603(10) 0.100(7) Uiso 0.605(12) 1 d . . P A 4
H10A H 0.3877 0.9186 0.8747 0.120 Uiso 0.605(12) 1 calc R U P A 4
H10B H 0.4430 1.0034 0.8701 0.120 Uiso 0.605(12) 1 calc R U P A 4
C11A C 0.533(2) 0.900(2) 0.8918(15) 0.146(12) Uiso 0.605(12) 1 d D . P A 4
H11A H 0.5216 0.9012 0.9357 0.175 Uiso 0.605(12) 1 calc R U P A 4
H11B H 0.5135 0.8436 0.8728 0.175 Uiso 0.605(12) 1 calc R U P A 4
C12A C 0.625(2) 0.887(3) 0.908(2) 0.32(3) Uiso 0.605(12) 1 d D . P A 4
H12A H 0.6594 0.9403 0.9169 0.383 Uiso 0.605(12) 1 calc R U P A 4
H12B H 0.6423 0.8556 0.8716 0.383 Uiso 0.605(12) 1 calc R U P A 4
C13A C 0.646(3) 0.839(3) 0.967(2) 0.27(2) Uiso 0.605(12) 1 d D . P A 4
H13A H 0.7076 0.8320 0.9762 0.411 Uiso 0.605(12) 1 calc R U P A 4
H13B H 0.6304 0.8704 1.0043 0.411 Uiso 0.605(12) 1 calc R U P A 4
H13C H 0.6133 0.7856 0.9590 0.411 Uiso 0.605(12) 1 calc R U P A 4
C8B C 0.3309(13) 0.9515(12) 0.7716(10) 0.049(5) Uiso 0.395(12) 1 d . . P A 5
H8B1 H 0.2702 0.9563 0.7752 0.059 Uiso 0.395(12) 1 calc R U P A 5
H8B2 H 0.3321 0.9124 0.7337 0.059 Uiso 0.395(12) 1 calc R U P A 5
C9B C 0.3776(16) 0.9190(17) 0.8304(12) 0.074(7) Uiso 0.395(12) 1 d . . P A 5
H9B1 H 0.3638 0.9504 0.8684 0.089 Uiso 0.395(12) 1 calc R U P A 5
H9B2 H 0.3559 0.8612 0.8303 0.089 Uiso 0.395(12) 1 calc R U P A 5
C10B C 0.4705(15) 0.9230(16) 0.8363(12) 0.063(6) Uiso 0.395(12) 1 d . . P A 5
H10C H 0.4952 0.9797 0.8359 0.075 Uiso 0.395(12) 1 calc R U P A 5
H10D H 0.4878 0.8869 0.8020 0.075 Uiso 0.395(12) 1 calc R U P A 5
C11B C 0.4976(19) 0.8909(18) 0.9038(12) 0.070(7) Uiso 0.395(12) 1 d D . P A 5
H11C H 0.4596 0.8402 0.9015 0.084 Uiso 0.395(12) 1 calc R U P A 5
H11D H 0.5557 0.8727 0.9034 0.084 Uiso 0.395(12) 1 calc R U P A 5
C12B C 0.503(3) 0.930(2) 0.9702(14) 0.160(17) Uiso 0.395(12) 1 d D . P A 5
H12C H 0.4438 0.9367 0.9772 0.191 Uiso 0.395(12) 1 calc R U P A 5
H12D H 0.5326 0.9855 0.9736 0.191 Uiso 0.395(12) 1 calc R U P A 5
C13B C 0.548(3) 0.886(3) 1.023(2) 0.18(2) Uiso 0.395(12) 1 d D . P A 5
H13D H 0.5476 0.9175 1.0644 0.275 Uiso 0.395(12) 1 calc R U P A 5
H13E H 0.5186 0.8316 1.0219 0.275 Uiso 0.395(12) 1 calc R U P A 5
H13F H 0.6076 0.8805 1.0183 0.275 Uiso 0.395(12) 1 calc R U P A 5
C14 C 0.3996(6) 1.2287(7) 0.8280(5) 0.088(3) Uani 1 1 d . . . . .
H14A H 0.3764 1.1843 0.8498 0.105 Uiso 1 1 calc R U . . .
H14B H 0.3562 1.2690 0.8210 0.105 Uiso 1 1 calc R U . . .
C15 C 0.4844(8) 1.2706(10) 0.8692(6) 0.129(5) Uani 1 1 d D . . . .
H15A H 0.5262 1.2292 0.8779 0.154 Uiso 1 1 calc R U . . .
H15B H 0.4731 1.2951 0.9106 0.154 Uiso 1 1 calc R U . . .
C16 C 0.5236(14) 1.3401(13) 0.8332(10) 0.201(9) Uiso 1 1 d D . . . .
H16A H 0.5340 1.3069 0.7948 0.241 Uiso 1 1 calc R U . . .
H16B H 0.4714 1.3676 0.8179 0.241 Uiso 1 1 calc R U . . .
C17 C 0.595(2) 1.4138(19) 0.8395(15) 0.37(2) Uiso 1 1 d D . . . .
H17A H 0.5789 1.4601 0.8665 0.439 Uiso 1 1 calc R U . . .
H17B H 0.6496 1.3964 0.8627 0.439 Uiso 1 1 calc R U . . .
C18 C 0.6141(16) 1.4469(16) 0.7771(11) 0.232(10) Uiso 1 1 d D . . . .
H18A H 0.6528 1.4160 0.7543 0.278 Uiso 1 1 calc R U . . .
H18B H 0.5642 1.4643 0.7481 0.278 Uiso 1 1 calc R U . . .
C19 C 0.658(4) 1.510(3) 0.833(2) 0.68(5) Uiso 1 1 d D . . . .
H19A H 0.6864 1.5557 0.8161 1.019 Uiso 1 1 calc R U . . .
H19B H 0.6142 1.5311 0.8558 1.019 Uiso 1 1 calc R U . . .
H19C H 0.7000 1.4844 0.8618 1.019 Uiso 1 1 calc R U . . .
C20 C 0.2777(5) 1.3491(4) 0.6606(4) 0.0456(18) Uani 1 1 d . . . . .
H20A H 0.2182 1.3435 0.6684 0.055 Uiso 1 1 calc R U . . .
H20B H 0.2764 1.3357 0.6144 0.055 Uiso 1 1 calc R U . . .
C21 C 0.3180(6) 1.4364(4) 0.6825(4) 0.056(2) Uani 1 1 d . . . . .
H21A H 0.3785 1.4398 0.6767 0.067 Uiso 1 1 calc R U . . .
H21B H 0.2872 1.4744 0.6551 0.067 Uiso 1 1 calc R U . . .
C22 C 0.3154(6) 1.4634(5) 0.7505(4) 0.066(2) Uani 1 1 d . . . . .
H22A H 0.3524 1.4301 0.7783 0.080 Uiso 1 1 calc R U . . .
H22B H 0.2559 1.4537 0.7577 0.080 Uiso 1 1 calc R U . . .
C23 C 0.3458(9) 1.5546(6) 0.7692(6) 0.103(4) Uani 1 1 d . . . . .
H23A H 0.3353 1.5694 0.8128 0.124 Uiso 1 1 calc R U . B 1
H23B H 0.4088 1.5603 0.7717 0.124 Uiso 1 1 calc R U . B 1
C24A C 0.3098(16) 1.6150(15) 0.7299(12) 0.086(7) Uiso 0.442(3) 1 d . . P C 1
H24A H 0.2466 1.6107 0.7264 0.103 Uiso 0.442(3) 1 calc R U P C 1
H24B H 0.3224 1.6037 0.6865 0.103 Uiso 0.442(3) 1 calc R U P C 1
C25A C 0.3474(19) 1.7054(18) 0.7584(14) 0.113(9) Uiso 0.442(3) 1 d . . P C 1
H25A H 0.3215 1.7445 0.7306 0.169 Uiso 0.442(3) 1 calc R U P C 1
H25B H 0.3341 1.7172 0.8011 0.169 Uiso 0.442(3) 1 calc R U P C 1
H25C H 0.4098 1.7102 0.7612 0.169 Uiso 0.442(3) 1 calc R U P C 1
C24B C 0.423(2) 1.578(2) 0.7721(16) 0.078(9) Uiso 0.314(3) 1 d . . P C 2
H24C H 0.4368 1.5714 0.7288 0.094 Uiso 0.314(3) 1 calc R U P C 2
H24D H 0.4596 1.5439 0.7992 0.094 Uiso 0.314(3) 1 calc R U P C 2
C25B C 0.442(3) 1.669(3) 0.800(2) 0.109(13) Uiso 0.314(3) 1 d . . P C 2
H25D H 0.5030 1.6863 0.8019 0.163 Uiso 0.314(3) 1 calc R U P C 2
H25E H 0.4066 1.7036 0.7730 0.163 Uiso 0.314(3) 1 calc R U P C 2
H25F H 0.4294 1.6761 0.8433 0.163 Uiso 0.314(3) 1 calc R U P C 2
C24C C 0.370(3) 1.588(3) 0.8347(19) 0.077(12) Uiso 0.243(3) 1 d . . P C 3
H24E H 0.4119 1.5524 0.8557 0.093 Uiso 0.243(3) 1 calc R U P C 3
H24F H 0.3183 1.5817 0.8540 0.093 Uiso 0.243(3) 1 calc R U P C 3
C25C C 0.408(3) 1.675(3) 0.853(2) 0.107(16) Uiso 0.243(3) 1 d . . P C 3
H25G H 0.4201 1.6859 0.9001 0.160 Uiso 0.243(3) 1 calc R U P C 3
H25H H 0.4612 1.6828 0.8371 0.160 Uiso 0.243(3) 1 calc R U P C 3
H25I H 0.3670 1.7123 0.8355 0.160 Uiso 0.243(3) 1 calc R U P C 3
C26 C 0.0895(4) 0.9302(4) 0.4214(3) 0.0357(15) Uani 1 1 d . . . . .
C27 C 0.1282(4) 0.8874(4) 0.3716(3) 0.0385(16) Uani 1 1 d . . . . .
C28 C 0.1532(4) 0.8081(4) 0.3782(3) 0.0384(15) Uani 1 1 d . . . . .
H28 H 0.1511 0.7837 0.4164 0.046 Uiso 1 1 calc R U . . .
C29 C 0.1812(5) 0.7665(4) 0.3278(3) 0.0453(17) Uani 1 1 d . . . . .
C30 C 0.1831(5) 0.8017(5) 0.2716(3) 0.0459(18) Uani 1 1 d . . . . .
C31 C 0.1576(5) 0.8805(5) 0.2652(3) 0.0462(18) Uani 1 1 d . . . . .
C32 C 0.1308(4) 0.9231(4) 0.3158(3) 0.0413(16) Uani 1 1 d . . . . .
H32 H 0.1142 0.9772 0.3123 0.050 Uiso 1 1 calc R U . . .
C33 C 0.2154(5) 0.6520(5) 0.3862(4) 0.052(2) Uani 1 1 d . . . . .
H33A H 0.1587 0.6464 0.3992 0.063 Uiso 1 1 calc R U . . .
H33B H 0.2560 0.6860 0.4208 0.063 Uiso 1 1 calc R U . . .
C34 C 0.2474(7) 0.5691(6) 0.3747(5) 0.079(3) Uani 1 1 d . . . . .
H34A H 0.2677 0.5484 0.4162 0.095 Uiso 1 1 calc R U . . .
H34B H 0.2968 0.5742 0.3527 0.095 Uiso 1 1 calc R U . . .
C35 C 0.1751(6) 0.5050(7) 0.3328(5) 0.084(3) Uani 1 1 d . . . . .
H35A H 0.1266 0.4984 0.3556 0.100 Uiso 1 1 calc R U . . .
H35B H 0.1533 0.5268 0.2920 0.100 Uiso 1 1 calc R U . . .
C36 C 0.2062(7) 0.4260(7) 0.3195(6) 0.095(4) Uani 1 1 d . . . . .
C37 C 0.1397(11) 0.3757(11) 0.2724(9) 0.155(6) Uiso 1 1 d D . . . .
H37A H 0.0985 0.4102 0.2493 0.186 Uiso 1 1 calc R U . D 10
H37B H 0.1655 0.3423 0.2411 0.186 Uiso 1 1 calc R U . D 10
C38A C 0.1003(16) 0.3270(15) 0.3091(11) 0.130(10) Uiso 0.566(19) 1 d D . P E 10
H38A H 0.0542 0.2907 0.2817 0.194 Uiso 0.566(19) 1 calc R U P E 10
H38B H 0.1424 0.2941 0.3319 0.194 Uiso 0.566(19) 1 calc R U P E 10
H38C H 0.0760 0.3615 0.3400 0.194 Uiso 0.566(19) 1 calc R U P E 10
C38B C 0.1161(18) 0.3896(19) 0.2012(11) 0.111(12) Uiso 0.434(19) 1 d D . P E 11
H38D H 0.0701 0.3485 0.1795 0.166 Uiso 0.434(19) 1 calc R U P E 11
H38E H 0.0964 0.4445 0.1978 0.166 Uiso 0.434(19) 1 calc R U P E 11
H38F H 0.1667 0.3846 0.1814 0.166 Uiso 0.434(19) 1 calc R U P E 11
C39A C 0.1324(13) 0.7003(14) 0.1832(9) 0.070(6) Uiso 0.504(14) 1 d D . P F 6
C40A C 0.126(3) 0.6099(18) 0.157(2) 0.21(2) Uiso 0.504(14) 1 d D . P F 6
C41A C 0.195(3) 0.658(3) 0.131(2) 0.20(2) Uiso 0.504(14) 1 d D . P F 6
C42A C 0.146(10) 0.572(5) 0.124(9) 0.66(10) Uiso 0.504(14) 1 d D . P F 6
C43A C 0.106(4) 0.482(3) 0.117(3) 0.29(3) Uiso 0.504(14) 1 d D . P F 6
C44A C 0.110(5) 0.387(3) 0.107(4) 0.37(4) Uiso 0.504(14) 1 d D . P F 6
C39B C 0.1497(11) 0.7401(11) 0.1630(9) 0.059(5) Uiso 0.496(14) 1 d D . P F 7
C40B C 0.1647(15) 0.6526(12) 0.1371(10) 0.066(6) Uiso 0.496(14) 1 d D . P F 7
C41B C 0.0901(15) 0.6156(16) 0.0832(12) 0.110(9) Uiso 0.496(14) 1 d D . P F 7
C42B C 0.109(2) 0.5361(17) 0.0482(15) 0.126(10) Uiso 0.496(14) 1 d D . P F 7
C43B C 0.023(3) 0.504(3) 0.004(3) 0.195(18) Uiso 0.496(14) 1 d D . P F 7
C44B C -0.007(3) 0.427(3) 0.032(2) 0.22(2) Uiso 0.496(14) 1 d D . P F 7
C45 C 0.1262(5) 0.9868(5) 0.1979(4) 0.053(2) Uani 1 1 d . . . . .
H45A H 0.1590 1.0310 0.2291 0.063 Uiso 1 1 calc R U . . .
H45B H 0.0655 0.9842 0.2030 0.063 Uiso 1 1 calc R U . . .
C46 C 0.1329(6) 1.0035(5) 0.1317(4) 0.065(2) Uani 1 1 d . . . . .
H46A H 0.1095 0.9544 0.1017 0.078 Uiso 1 1 calc R U . . .
H46B H 0.1940 1.0148 0.1291 0.078 Uiso 1 1 calc R U . . .
C47 C 0.0833(6) 1.0768(6) 0.1124(4) 0.069(3) Uani 1 1 d . . . . .
H47A H 0.0226 1.0649 0.1160 0.083 Uiso 1 1 calc R U . . .
H47B H 0.1068 1.1251 0.1432 0.083 Uiso 1 1 calc R U . . .
C48 C 0.0858(7) 1.0992(7) 0.0456(4) 0.085(3) Uani 1 1 d . . . . .
H48A H 0.1461 1.1140 0.0423 0.102 Uiso 1 1 calc R U . . .
H48B H 0.0644 1.0505 0.0146 0.102 Uiso 1 1 calc R U . . .
C49 C 0.0335(8) 1.1684(8) 0.0282(6) 0.112(4) Uani 1 1 d . . . . .
H49A H 0.0544 1.2168 0.0595 0.134 Uiso 1 1 calc R U . . .
H49B H -0.0270 1.1533 0.0309 0.134 Uiso 1 1 calc R U . . .
C50 C 0.0370(10) 1.1914(10) -0.0388(6) 0.151(7) Uani 1 1 d . . . . .
H50A H 0.0016 1.2370 -0.0476 0.226 Uiso 1 1 calc R U . . .
H50B H 0.0965 1.2077 -0.0416 0.226 Uiso 1 1 calc R U . . .
H50C H 0.0150 1.1441 -0.0702 0.226 Uiso 1 1 calc R U . . .
C51 C 0.1480(4) 0.4407(4) 0.4925(3) 0.0377(16) Uani 1 1 d . . . . .
C52 C 0.2321(4) 0.4059(4) 0.4966(3) 0.0357(15) Uani 1 1 d . . . . .
C53 C 0.2361(4) 0.3238(4) 0.4804(3) 0.0355(15) Uani 1 1 d . . . . .
H53 H 0.1854 0.2893 0.4632 0.043 Uiso 1 1 calc R U . . .
C54 C 0.3156(4) 0.2920(4) 0.4896(3) 0.0401(16) Uani 1 1 d . . . . .
C55 C 0.3894(4) 0.3421(4) 0.5174(4) 0.0422(17) Uani 1 1 d . . . . .
C56 C 0.3840(4) 0.4256(4) 0.5334(3) 0.0381(16) Uani 1 1 d . . . . .
C57 C 0.3057(4) 0.4584(4) 0.5225(3) 0.0338(14) Uani 1 1 d . . . . .
H57 H 0.3016 0.5153 0.5324 0.041 Uiso 1 1 calc R U . . .
C58 C 0.2588(5) 0.1559(4) 0.4436(4) 0.0503(19) Uani 1 1 d . . . . .
H58A H 0.2352 0.1716 0.4009 0.060 Uiso 1 1 calc R U . . .
H58B H 0.2126 0.1551 0.4691 0.060 Uiso 1 1 calc R U . . .
C59 C 0.2938(5) 0.0729(4) 0.4379(4) 0.054(2) Uani 1 1 d . . . . .
H59A H 0.3469 0.0776 0.4199 0.065 Uiso 1 1 calc R U . . .
H59B H 0.2513 0.0343 0.4080 0.065 Uiso 1 1 calc R U . . .
C60 C 0.3137(6) 0.0388(5) 0.5015(5) 0.066(2) Uani 1 1 d . . . . .
H60A H 0.2589 0.0270 0.5160 0.079 Uiso 1 1 calc R U . . .
H60B H 0.3482 0.0818 0.5328 0.079 Uiso 1 1 calc R U . . .
C61 C 0.3614(6) -0.0385(5) 0.5027(6) 0.081(3) Uani 1 1 d . . . . .
H61A H 0.3269 -0.0821 0.4718 0.097 Uiso 1 1 calc R U . . .
H61B H 0.4165 -0.0273 0.4884 0.097 Uiso 1 1 calc R U . . .
C62 C 0.3793(10) -0.0691(8) 0.5666(7) 0.133(5) Uani 1 1 d . . . . .
H62A H 0.3242 -0.0815 0.5805 0.160 Uiso 1 1 calc R U . . .
H62B H 0.4129 -0.0252 0.5977 0.160 Uiso 1 1 calc R U . . .
C63 C 0.4291(11) -0.1461(9) 0.5674(9) 0.173(8) Uani 1 1 d . . . . .
H63A H 0.4389 -0.1632 0.6105 0.260 Uiso 1 1 calc R U . . .
H63B H 0.3957 -0.1903 0.5375 0.260 Uiso 1 1 calc R U . . .
H63C H 0.4844 -0.1339 0.5547 0.260 Uiso 1 1 calc R U . . .
C64 C 0.4864(7) 0.2740(9) 0.5870(5) 0.106(4) Uani 1 1 d . . . . .
H64A H 0.4813 0.3158 0.6222 0.128 Uiso 1 1 calc R U . . .
H64B H 0.4414 0.2291 0.5858 0.128 Uiso 1 1 calc R U . . .
C65 C 0.5573(12) 0.2460(19) 0.6006(11) 0.282(17) Uani 1 1 d . . . . .
H65A H 0.6019 0.2910 0.6008 0.338 Uiso 1 1 calc R U . . .
H65B H 0.5619 0.2042 0.5652 0.338 Uiso 1 1 calc R U . . .
C66 C 0.5810(12) 0.2073(18) 0.6629(11) 0.240(15) Uani 1 1 d . . . . .
H66A H 0.6423 0.2238 0.6806 0.288 Uiso 1 1 calc R U . . .
H66B H 0.5474 0.2316 0.6935 0.288 Uiso 1 1 calc R U . . .
C67 C 0.5678(17) 0.1155(18) 0.6605(10) 0.244(13) Uani 1 1 d . . . . .
H67A H 0.6013 0.0885 0.6310 0.293 Uiso 1 1 calc R U . . .
H67B H 0.5064 0.0965 0.6461 0.293 Uiso 1 1 calc R U . . .
C68 C 0.6046(7) 0.0931(9) 0.7401(7) 0.116(5) Uani 1 1 d D . . . .
H68A H 0.6565 0.1281 0.7618 0.140 Uiso 1 1 calc R U . . .
H68B H 0.5593 0.0954 0.7663 0.140 Uiso 1 1 calc R U . . .
C69 C 0.6223(13) 0.0122(11) 0.7220(13) 0.267(16) Uani 1 1 d D . . . .
H69A H 0.6445 -0.0137 0.7602 0.401 Uiso 1 1 calc R U . . .
H69B H 0.5694 -0.0190 0.6989 0.401 Uiso 1 1 calc R U . . .
H69C H 0.6652 0.0133 0.6945 0.401 Uiso 1 1 calc R U . . .
C70 C 0.4573(4) 0.5563(4) 0.5786(4) 0.0445(18) Uani 1 1 d . . . . .
H70A H 0.4105 0.5665 0.6026 0.053 Uiso 1 1 calc R U . . .
H70B H 0.4468 0.5845 0.5395 0.053 Uiso 1 1 calc R U . . .
C71 C 0.5421(4) 0.5871(4) 0.6188(4) 0.0451(18) Uani 1 1 d . . . . .
H71A H 0.5881 0.5767 0.5941 0.054 Uiso 1 1 calc R U . . .
H71B H 0.5526 0.5570 0.6569 0.054 Uiso 1 1 calc R U . . .
C72 C 0.5453(5) 0.6781(5) 0.6396(4) 0.060(2) Uani 1 1 d . . . . .
H72A H 0.5351 0.7074 0.6011 0.071 Uiso 1 1 calc R U . . .
H72B H 0.4978 0.6878 0.6629 0.071 Uiso 1 1 calc R U . . .
C73 C 0.6281(6) 0.7144(7) 0.6814(6) 0.098(4) Uani 1 1 d . . . . .
H73A H 0.6748 0.7092 0.6567 0.118 Uiso 1 1 calc R U . . .
H73B H 0.6411 0.6817 0.7179 0.118 Uiso 1 1 calc R U . . .
C74 C 0.6287(9) 0.8028(9) 0.7070(8) 0.160(7) Uani 1 1 d . . . . .
H74A H 0.5827 0.8089 0.7322 0.193 Uiso 1 1 calc R U . . .
H74B H 0.6171 0.8365 0.6710 0.193 Uiso 1 1 calc R U . . .
C75 C 0.7160(11) 0.8333(13) 0.7493(11) 0.281(16) Uani 1 1 d . . . . .
H75A H 0.7151 0.8909 0.7655 0.422 Uiso 1 1 calc R U . . .
H75B H 0.7270 0.8004 0.7853 0.422 Uiso 1 1 calc R U . . .
H75C H 0.7615 0.8280 0.7242 0.422 Uiso 1 1 calc R U . . .
C76 C 0.0343(4) 0.4773(4) 0.6208(3) 0.0367(15) Uani 1 1 d . . . . .
C77 C 0.0574(4) 0.4643(4) 0.6896(3) 0.0397(16) Uani 1 1 d . . . . .
C78 C 0.0836(5) 0.5297(4) 0.7351(4) 0.0468(18) Uani 1 1 d . . . . .
H78 H 0.0875 0.5838 0.7232 0.056 Uiso 1 1 calc R U . . .
C79 C 0.1041(5) 0.5162(5) 0.7979(4) 0.056(2) Uani 1 1 d . . . . .
C80 C 0.1019(5) 0.4361(5) 0.8149(4) 0.055(2) Uani 1 1 d . . . . .
C81 C 0.0755(5) 0.3695(4) 0.7684(3) 0.0447(17) Uani 1 1 d . . . . .
C82 C 0.0525(4) 0.3841(4) 0.7053(3) 0.0370(15) Uani 1 1 d . . . . .
H82 H 0.0335 0.3399 0.6730 0.044 Uiso 1 1 calc R U . . .
C83 C 0.1230(8) 0.6591(6) 0.8330(5) 0.091(4) Uani 1 1 d . . . . .
H83A H 0.0653 0.6656 0.8083 0.109 Uiso 1 1 calc R U . . .
H83B H 0.1664 0.6740 0.8073 0.109 Uiso 1 1 calc R U . . .
C84 C 0.1390(11) 0.7136(7) 0.8963(5) 0.135(6) Uani 1 1 d . . . . .
H84A H 0.1257 0.7699 0.8881 0.162 Uiso 1 1 calc R U . . .
H84B H 0.0996 0.6933 0.9233 0.162 Uiso 1 1 calc R U . . .
C85 C 0.2282(12) 0.7157(8) 0.9313(6) 0.165(8) Uani 1 1 d . . . . .
H85A H 0.2699 0.7363 0.9061 0.198 Uiso 1 1 calc R U . G 8
H85B H 0.2427 0.6612 0.9437 0.198 Uiso 1 1 calc R U . G 8
C86A C 0.2247(11) 0.7821(9) 0.9953(7) 0.078(6) Uani 0.71(2) 1 d . . P H 8
H86A H 0.2025 0.8336 0.9813 0.094 Uiso 0.71(2) 1 calc R U P H 8
H86B H 0.1858 0.7584 1.0213 0.094 Uiso 0.71(2) 1 calc R U P H 8
C86B C 0.300(3) 0.776(3) 0.978(2) 0.092(16) Uiso 0.29(2) 1 d . . P H 9
H86C H 0.3543 0.7507 0.9753 0.111 Uiso 0.29(2) 1 calc R U P H 9
H86D H 0.3026 0.8262 0.9566 0.111 Uiso 0.29(2) 1 calc R U P H 9
C87 C 0.3051(16) 0.7978(12) 1.0304(8) 0.216(11) Uani 1 1 d . . . . .
H87A H 0.3445 0.8107 1.0012 0.260 Uiso 1 1 calc R U . H 8
H87B H 0.3223 0.7469 1.0485 0.260 Uiso 1 1 calc R U . H 8
C88 C 0.3186(9) 0.8649(9) 1.0835(6) 0.134(6) Uani 1 1 d . . . . .
H88A H 0.3153 0.8418 1.1235 0.201 Uiso 1 1 calc R U . . .
H88B H 0.3753 0.8940 1.0867 0.201 Uiso 1 1 calc R U . . .
H88C H 0.2742 0.9031 1.0751 0.201 Uiso 1 1 calc R U . . .
C89A C 0.1969(14) 0.3873(14) 0.8966(8) 0.048(5) Uiso 0.393(13) 1 d D . P I 12
C90A C 0.243(3) 0.429(3) 0.9632(17) 0.18(2) Uiso 0.393(13) 1 d D . P I 12
C91A C 0.335(3) 0.400(3) 0.970(2) 0.152(16) Uiso 0.393(13) 1 d D . P I 12
C92A C 0.421(4) 0.454(3) 0.987(3) 0.25(3) Uiso 0.393(13) 1 d D . P I 12
C93A C 0.431(3) 0.538(3) 0.963(2) 0.159(17) Uiso 0.393(13) 1 d D . P I 12
C94A C 0.503(4) 0.606(3) 0.969(3) 0.20(2) Uiso 0.393(13) 1 d D . P I 12
C89B C 0.226(2) 0.421(2) 0.8968(13) 0.143(11) Uiso 0.607(13) 1 d . . P I 13
C90B C 0.2135(18) 0.381(2) 0.9678(10) 0.136(10) Uiso 0.607(13) 1 d D . P I 13
C91B C 0.293(2) 0.332(2) 0.9824(17) 0.185(13) Uiso 0.607(13) 1 d D . P I 13
C92B C 0.238(3) 0.315(5) 1.034(3) 0.46(5) Uiso 0.607(13) 1 d D . P I 13
C93B C 0.330(3) 0.330(3) 1.070(3) 0.27(2) Uiso 0.607(13) 1 d D . P I 13
C94B C 0.333(6) 0.284(5) 1.131(4) 0.52(6) Uiso 0.607(13) 1 d D . P I 13
C95 C 0.0609(5) 0.2252(4) 0.7422(4) 0.0467(18) Uani 1 1 d . . . . .
H95A H 0.1032 0.2286 0.7136 0.056 Uiso 1 1 calc R U . . .
H95B H 0.0026 0.2233 0.7160 0.056 Uiso 1 1 calc R U . . .
C96 C 0.0703(5) 0.1489(5) 0.7764(4) 0.057(2) Uani 1 1 d . . . . .
H96A H 0.0267 0.1460 0.8041 0.069 Uiso 1 1 calc R U . . .
H96B H 0.0583 0.1001 0.7444 0.069 Uiso 1 1 calc R U . . .
C97 C 0.1581(7) 0.1458(6) 0.8168(5) 0.078(3) Uani 1 1 d . . . . .
H97A H 0.1687 0.1916 0.8514 0.094 Uiso 1 1 calc R U . . .
H97B H 0.2025 0.1521 0.7902 0.094 Uiso 1 1 calc R U . . .
C98 C 0.1642(11) 0.0653(7) 0.8452(7) 0.139(6) Uani 1 1 d . . . . .
H98A H 0.1059 0.0477 0.8518 0.167 Uiso 1 1 calc R U . . .
H98B H 0.1781 0.0248 0.8122 0.167 Uiso 1 1 calc R U . . .
C99 C 0.214(2) 0.0588(9) 0.8947(8) 0.299(19) Uani 1 1 d . . . . .
H99A H 0.2017 0.1010 0.9272 0.358 Uiso 1 1 calc R U . . .
H99B H 0.2723 0.0737 0.8875 0.358 Uiso 1 1 calc R U . . .
C100 C 0.2165(12) -0.0237(9) 0.9250(8) 0.178(8) Uani 1 1 d . . . . .
H10E H 0.2598 -0.0173 0.9643 0.266 Uiso 1 1 calc R U . . .
H10F H 0.1601 -0.0391 0.9349 0.266 Uiso 1 1 calc R U . . .
H10G H 0.2312 -0.0666 0.8948 0.266 Uiso 1 1 calc R U . . .
C101 C 0.2019(13) 0.745(2) 0.5632(10) 0.290(19) Uani 1 1 d . . . . .
H10H H 0.2455 0.7352 0.5363 0.348 Uiso 1 1 calc R U . . .
H10I H 0.2024 0.8034 0.5786 0.348 Uiso 1 1 calc R U . . .
C102 C 0.202(2) 0.7001(11) 0.6030(17) 0.36(3) Uani 1 1 d . . . . .
H10J H 0.2556 0.7100 0.6340 0.539 Uiso 1 1 calc R U . . .
H10K H 0.1534 0.7098 0.6247 0.539 Uiso 1 1 calc R U . . .
H10L H 0.1954 0.6432 0.5833 0.539 Uiso 1 1 calc R U . . .
C103 C 0.0945(17) 0.8310(12) 0.7445(8) 0.228(14) Uani 1 1 d . . . . .
H10M H 0.1280 0.8364 0.7886 0.273 Uiso 1 1 calc R U . . .
H10N H 0.0823 0.7721 0.7287 0.273 Uiso 1 1 calc R U . . .
C104 C 0.1383(8) 0.8728(7) 0.7043(7) 0.125(5) Uani 1 1 d . . . . .
H10O H 0.1932 0.8496 0.7029 0.188 Uiso 1 1 calc R U . . .
H10P H 0.1034 0.8671 0.6612 0.188 Uiso 1 1 calc R U . . .
H10Q H 0.1487 0.9309 0.7207 0.188 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O6 Ru1 O1 91.36(18) . .
O6 Ru1 O2 87.73(18) . 2_576
O1 Ru1 O2 178.37(18) . 2_576
O6 Ru1 O7 178.43(17) . 2_576
O1 Ru1 O7 88.10(18) . 2_576
O2 Ru1 O7 92.77(18) 2_576 2_576
O6 Ru1 Ru1 90.16(12) . 2_576
O1 Ru1 Ru1 89.86(13) . 2_576
O2 Ru1 Ru1 88.80(12) 2_576 2_576
O7 Ru1 Ru1 88.36(12) 2_576 2_576
O6 Ru1 Cl1 92.45(13) . .
O1 Ru1 Cl1 91.98(13) . .
O2 Ru1 Cl1 89.40(13) 2_576 .
O7 Ru1 Cl1 89.05(13) 2_576 .
Ru1 Ru1 Cl1 176.77(6) 2_576 .
O16 Ru2 O17 179.03(18) . 2_566
O16 Ru2 O12 91.37(19) . 2_566
O17 Ru2 O12 87.81(19) 2_566 2_566
O16 Ru2 O11 88.59(18) . .
O17 Ru2 O11 92.21(18) 2_566 .
O12 Ru2 O11 178.96(17) 2_566 .
O16 Ru2 Ru2 90.01(12) . 2_566
O17 Ru2 Ru2 89.46(12) 2_566 2_566
O12 Ru2 Ru2 89.94(12) 2_566 2_566
O11 Ru2 Ru2 89.02(12) . 2_566
O16 Ru2 O21 91.9(2) . .
O17 Ru2 O21 88.6(2) 2_566 .
O12 Ru2 O21 91.1(2) 2_566 .
O11 Ru2 O21 90.0(2) . .
Ru2 Ru2 O21 177.8(2) 2_566 .
C1 O1 Ru1 118.6(4) . .
C1 O2 Ru1 119.7(4) . 2_576
C4 O3 C8A 114.4(7) . .
C4 O3 C8B 114.8(9) . .
C5 O4 C14 114.2(7) . .
C6 O5 C20 115.5(5) . .
C26 O6 Ru1 118.2(4) . .
C26 O7 Ru1 119.6(4) . 2_576
C29 O8 C33 118.0(6) . .
C30 O9 C39B 118.0(8) . .
C30 O9 C39A 108.7(9) . .
C31 O10 C45 117.5(6) . .
C51 O11 Ru2 119.6(4) . .
C51 O12 Ru2 119.1(4) . 2_566
C56 O13 C70 117.2(5) . .
C55 O14 C64 113.5(6) . .
C54 O15 C58 119.1(5) . .
C76 O16 Ru2 118.2(4) . .
C76 O17 Ru2 119.4(4) . 2_566
C79 O18 C83 116.1(7) . .
C89A O19 C80 115.8(10) . .
C80 O19 C89B 106.8(11) . .
C81 O20 C95 117.3(6) . .
C101 O21 Ru2 139.0(10) . .
C101 O21 H21 130(10) . .
Ru2 O21 H21 84(10) . .
C103 O22 H22 109.5 . .
O2 C1 O1 123.0(6) . .
O2 C1 C2 118.0(6) . .
O1 C1 C2 119.0(6) . .
C7 C2 C3 120.6(6) . .
C7 C2 C1 120.0(6) . .
C3 C2 C1 119.4(6) . .
C4 C3 C2 119.8(7) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
O3 C4 C3 125.5(7) . .
O3 C4 C5 114.9(7) . .
C3 C4 C5 119.6(7) . .
O4 C5 C4 119.9(7) . .
O4 C5 C6 119.8(7) . .
C4 C5 C6 120.3(7) . .
O5 C6 C7 126.2(7) . .
O5 C6 C5 114.5(6) . .
C7 C6 C5 119.3(6) . .
C6 C7 C2 120.3(7) . .
C6 C7 H7 119.8 . .
C2 C7 H7 119.8 . .
O3 C8A C9A 106.8(10) . .
O3 C8A H8A1 110.4 . .
C9A C8A H8A1 110.4 . .
O3 C8A H8A2 110.4 . .
C9A C8A H8A2 110.4 . .
H8A1 C8A H8A2 108.6 . .
C8A C9A C10A 112.2(14) . .
C8A C9A H9A1 109.2 . .
C10A C9A H9A1 109.2 . .
C8A C9A H9A2 109.2 . .
C10A C9A H9A2 109.2 . .
H9A1 C9A H9A2 107.9 . .
C9A C10A C11A 97.6(18) . .
C9A C10A H10A 112.2 . .
C11A C10A H10A 112.2 . .
C9A C10A H10B 112.2 . .
C11A C10A H10B 112.2 . .
H10A C10A H10B 109.8 . .
C12A C11A C10A 161(3) . .
C12A C11A H11A 95.9 . .
C10A C11A H11A 95.9 . .
C12A C11A H11B 95.9 . .
C10A C11A H11B 95.9 . .
H11A C11A H11B 103.3 . .
C11A C12A C13A 113(4) . .
C11A C12A H12A 109.0 . .
C13A C12A H12A 109.0 . .
C11A C12A H12B 109.0 . .
C13A C12A H12B 109.0 . .
H12A C12A H12B 107.8 . .
C12A C13A H13A 109.5 . .
C12A C13A H13B 109.5 . .
H13A C13A H13B 109.5 . .
C12A C13A H13C 109.5 . .
H13A C13A H13C 109.5 . .
H13B C13A H13C 109.5 . .
C9B C8B O3 111.4(16) . .
C9B C8B H8B1 109.3 . .
O3 C8B H8B1 109.3 . .
C9B C8B H8B2 109.3 . .
O3 C8B H8B2 109.3 . .
H8B1 C8B H8B2 108.0 . .
C10B C9B C8B 115(2) . .
C10B C9B H9B1 108.6 . .
C8B C9B H9B1 108.6 . .
C10B C9B H9B2 108.6 . .
C8B C9B H9B2 108.6 . .
H9B1 C9B H9B2 107.6 . .
C9B C10B C11B 101(2) . .
C9B C10B H10C 111.6 . .
C11B C10B H10C 111.6 . .
C9B C10B H10D 111.6 . .
C11B C10B H10D 111.6 . .
H10C C10B H10D 109.4 . .
C12B C11B C10B 132(3) . .
C12B C11B H11C 104.1 . .
C10B C11B H11C 104.1 . .
C12B C11B H11D 104.1 . .
C10B C11B H11D 104.1 . .
H11C C11B H11D 105.5 . .
C11B C12B C13B 117(3) . .
C11B C12B H12C 108.1 . .
C13B C12B H12C 108.1 . .
C11B C12B H12D 108.0 . .
C13B C12B H12D 108.1 . .
H12C C12B H12D 107.3 . .
C12B C13B H13D 109.5 . .
C12B C13B H13E 109.5 . .
H13D C13B H13E 109.5 . .
C12B C13B H13F 109.5 . .
H13D C13B H13F 109.5 . .
H13E C13B H13F 109.5 . .
O4 C14 C15 107.5(9) . .
O4 C14 H14A 110.2 . .
C15 C14 H14A 110.2 . .
O4 C14 H14B 110.2 . .
C15 C14 H14B 110.2 . .
H14A C14 H14B 108.5 . .
C14 C15 C16 110.4(12) . .
C14 C15 H15A 109.6 . .
C16 C15 H15A 109.6 . .
C14 C15 H15B 109.6 . .
C16 C15 H15B 109.6 . .
H15A C15 H15B 108.1 . .
C17 C16 C15 145.2(19) . .
C17 C16 H16A 100.6 . .
C15 C16 H16A 100.6 . .
C17 C16 H16B 100.6 . .
C15 C16 H16B 100.6 . .
H16A C16 H16B 104.3 . .
C18 C17 C16 118(2) . .
C18 C17 H17A 107.7 . .
C16 C17 H17A 107.7 . .
C18 C17 H17B 107.7 . .
C16 C17 H17B 107.7 . .
H17A C17 H17B 107.1 . .
C19 C18 C17 73(3) . .
C19 C18 H18A 116.2 . .
C17 C18 H18A 116.2 . .
C19 C18 H18B 116.2 . .
C17 C18 H18B 116.2 . .
H18A C18 H18B 113.2 . .
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 . .
O5 C20 C21 107.3(6) . .
O5 C20 H20A 110.3 . .
C21 C20 H20A 110.3 . .
O5 C20 H20B 110.3 . .
C21 C20 H20B 110.3 . .
H20A C20 H20B 108.5 . .
C22 C21 C20 113.2(7) . .
C22 C21 H21A 108.9 . .
C20 C21 H21A 108.9 . .
C22 C21 H21B 108.9 . .
C20 C21 H21B 108.9 . .
H21A C21 H21B 107.8 . .
C21 C22 C23 112.4(8) . .
C21 C22 H22A 109.1 . .
C23 C22 H22A 109.1 . .
C21 C22 H22B 109.1 . .
C23 C22 H22B 109.1 . .
H22A C22 H22B 107.9 . .
C24B C23 C22 120(2) . .
C24C C23 C22 121(2) . .
C24A C23 C22 119.7(13) . .
C24A C23 H23A 107.4 . .
C22 C23 H23A 107.4 . .
C24A C23 H23B 107.4 . .
C22 C23 H23B 107.4 . .
H23A C23 H23B 106.9 . .
C23 C24A C25A 112(2) . .
C23 C24A H24A 109.2 . .
C25A C24A H24A 109.2 . .
C23 C24A H24B 109.2 . .
C25A C24A H24B 109.2 . .
H24A C24A H24B 107.9 . .
C24A C25A H25A 109.5 . .
C24A C25A H25B 109.5 . .
H25A C25A H25B 109.5 . .
C24A C25A H25C 109.5 . .
H25A C25A H25C 109.5 . .
H25B C25A H25C 109.5 . .
C23 C24B C25B 111(3) . .
C23 C24B H24C 109.4 . .
C25B C24B H24C 109.4 . .
C23 C24B H24D 109.4 . .
C25B C24B H24D 109.4 . .
H24C C24B H24D 108.0 . .
C24B C25B H25D 109.5 . .
C24B C25B H25E 109.5 . .
H25D C25B H25E 109.5 . .
C24B C25B H25F 109.5 . .
H25D C25B H25F 109.5 . .
H25E C25B H25F 109.5 . .
C23 C24C C25C 122(4) . .
C23 C24C H24E 106.9 . .
C25C C24C H24E 106.9 . .
C23 C24C H24F 106.9 . .
C25C C24C H24F 106.9 . .
H24E C24C H24F 106.7 . .
C24C C25C H25G 109.5 . .
C24C C25C H25H 109.5 . .
H25G C25C H25H 109.5 . .
C24C C25C H25I 109.5 . .
H25G C25C H25I 109.5 . .
H25H C25C H25I 109.5 . .
O7 C26 O6 122.8(6) . .
O7 C26 C27 118.8(6) . .
O6 C26 C27 118.4(6) . .
C32 C27 C28 121.0(7) . .
C32 C27 C26 118.9(6) . .
C28 C27 C26 119.7(6) . .
C29 C28 C27 118.2(7) . .
C29 C28 H28 120.9 . .
C27 C28 H28 120.9 . .
O8 C29 C28 124.5(7) . .
O8 C29 C30 114.6(7) . .
C28 C29 C30 121.0(7) . .
O9 C30 C29 120.0(7) . .
O9 C30 C31 119.5(7) . .
C29 C30 C31 120.5(7) . .
O10 C31 C32 124.7(7) . .
O10 C31 C30 116.4(7) . .
C32 C31 C30 119.0(7) . .
C31 C32 C27 120.3(7) . .
C31 C32 H32 119.8 . .
C27 C32 H32 119.8 . .
O8 C33 C34 108.0(7) . .
O8 C33 H33A 110.1 . .
C34 C33 H33A 110.1 . .
O8 C33 H33B 110.1 . .
C34 C33 H33B 110.1 . .
H33A C33 H33B 108.4 . .
C33 C34 C35 112.1(8) . .
C33 C34 H34A 109.2 . .
C35 C34 H34A 109.2 . .
C33 C34 H34B 109.2 . .
C35 C34 H34B 109.2 . .
H34A C34 H34B 107.9 . .
C36 C35 C34 112.5(8) . .
C36 C35 H35A 109.1 . .
C34 C35 H35A 109.1 . .
C36 C35 H35B 109.1 . .
C34 C35 H35B 109.1 . .
H35A C35 H35B 107.8 . .
C35 C36 C37 108.4(11) . .
C38A C37 C36 103.2(17) . .
C36 C37 C38B 124.4(18) . .
C38A C37 H37A 111.1 . .
C36 C37 H37A 111.1 . .
C38A C37 H37B 111.1 . .
C36 C37 H37B 111.1 . .
H37A C37 H37B 109.1 . .
C37 C38A H38A 109.5 . .
C37 C38A H38B 109.5 . .
H38A C38A H38B 109.5 . .
C37 C38A H38C 109.5 . .
H38A C38A H38C 109.5 . .
H38B C38A H38C 109.5 . .
C37 C38B H38D 109.5 . .
C37 C38B H38E 109.5 . .
H38D C38B H38E 109.5 . .
C37 C38B H38F 109.5 . .
H38D C38B H38F 109.5 . .
H38E C38B H38F 109.5 . .
C40A C39A O9 132(2) . .
C41A C40A C39A 70(3) . .
C40A C41A C42A 38(7) . .
C43A C42A C41A 174(10) . .
C42A C43A C44A 153(10) . .
O9 C39B C40B 105.7(13) . .
C39B C40B C41B 111.5(17) . .
C42B C41B C40B 113(2) . .
C41B C42B C43B 105(3) . .
C44B C43B C42B 104(4) . .
O10 C45 C46 107.7(7) . .
O10 C45 H45A 110.2 . .
C46 C45 H45A 110.2 . .
O10 C45 H45B 110.2 . .
C46 C45 H45B 110.2 . .
H45A C45 H45B 108.5 . .
C45 C46 C47 111.1(8) . .
C45 C46 H46A 109.4 . .
C47 C46 H46A 109.4 . .
C45 C46 H46B 109.4 . .
C47 C46 H46B 109.4 . .
H46A C46 H46B 108.0 . .
C48 C47 C46 115.4(9) . .
C48 C47 H47A 108.4 . .
C46 C47 H47A 108.4 . .
C48 C47 H47B 108.4 . .
C46 C47 H47B 108.4 . .
H47A C47 H47B 107.5 . .
C49 C48 C47 113.2(10) . .
C49 C48 H48A 108.9 . .
C47 C48 H48A 108.9 . .
C49 C48 H48B 108.9 . .
C47 C48 H48B 108.9 . .
H48A C48 H48B 107.7 . .
C48 C49 C50 113.1(12) . .
C48 C49 H49A 109.0 . .
C50 C49 H49A 109.0 . .
C48 C49 H49B 109.0 . .
C50 C49 H49B 109.0 . .
H49A C49 H49B 107.8 . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
O11 C51 O12 122.0(6) . .
O11 C51 C52 119.5(6) . .
O12 C51 C52 118.5(6) . .
C53 C52 C57 122.1(6) . .
C53 C52 C51 120.3(6) . .
C57 C52 C51 117.4(6) . .
C52 C53 C54 118.8(6) . .
C52 C53 H53 120.6 . .
C54 C53 H53 120.6 . .
O15 C54 C53 125.3(6) . .
O15 C54 C55 114.4(6) . .
C53 C54 C55 120.3(6) . .
O14 C55 C54 120.6(6) . .
O14 C55 C56 119.4(6) . .
C54 C55 C56 119.9(6) . .
O13 C56 C57 124.1(6) . .
O13 C56 C55 115.6(6) . .
C57 C56 C55 120.2(6) . .
C56 C57 C52 118.6(6) . .
C56 C57 H57 120.7 . .
C52 C57 H57 120.7 . .
O15 C58 C59 106.1(6) . .
O15 C58 H58A 110.5 . .
C59 C58 H58A 110.5 . .
O15 C58 H58B 110.5 . .
C59 C58 H58B 110.5 . .
H58A C58 H58B 108.7 . .
C58 C59 C60 112.2(7) . .
C58 C59 H59A 109.2 . .
C60 C59 H59A 109.2 . .
C58 C59 H59B 109.2 . .
C60 C59 H59B 109.2 . .
H59A C59 H59B 107.9 . .
C59 C60 C61 116.2(8) . .
C59 C60 H60A 108.2 . .
C61 C60 H60A 108.2 . .
C59 C60 H60B 108.2 . .
C61 C60 H60B 108.2 . .
H60A C60 H60B 107.4 . .
C62 C61 C60 113.8(9) . .
C62 C61 H61A 108.8 . .
C60 C61 H61A 108.8 . .
C62 C61 H61B 108.8 . .
C60 C61 H61B 108.8 . .
H61A C61 H61B 107.7 . .
C61 C62 C63 113.2(12) . .
C61 C62 H62A 108.9 . .
C63 C62 H62A 108.9 . .
C61 C62 H62B 108.9 . .
C63 C62 H62B 108.9 . .
H62A C62 H62B 107.7 . .
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 . .
C65 C64 O14 117.9(13) . .
C65 C64 H64A 107.8 . .
O14 C64 H64A 107.8 . .
C65 C64 H64B 107.8 . .
O14 C64 H64B 107.8 . .
H64A C64 H64B 107.2 . .
C64 C65 C66 120.0(18) . .
C64 C65 H65A 107.3 . .
C66 C65 H65A 107.3 . .
C64 C65 H65B 107.3 . .
C66 C65 H65B 107.3 . .
H65A C65 H65B 106.9 . .
C67 C66 C65 118(2) . .
C67 C66 H66A 107.8 . .
C65 C66 H66A 107.8 . .
C67 C66 H66B 107.8 . .
C65 C66 H66B 107.8 . .
H66A C66 H66B 107.1 . .
C66 C67 C68 105.4(18) . .
C66 C67 H67A 110.7 . .
C68 C67 H67A 110.7 . .
C66 C67 H67B 110.7 . .
C68 C67 H67B 110.7 . .
H67A C67 H67B 108.8 . .
C69 C68 C67 94.8(15) . .
C69 C68 H68A 112.8 . .
C67 C68 H68A 112.8 . .
C69 C68 H68B 112.8 . .
C67 C68 H68B 112.8 . .
H68A C68 H68B 110.2 . .
C68 C69 H69A 109.5 . .
C68 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C68 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
O13 C70 C71 107.1(5) . .
O13 C70 H70A 110.3 . .
C71 C70 H70A 110.3 . .
O13 C70 H70B 110.3 . .
C71 C70 H70B 110.3 . .
H70A C70 H70B 108.6 . .
C70 C71 C72 111.2(6) . .
C70 C71 H71A 109.4 . .
C72 C71 H71A 109.4 . .
C70 C71 H71B 109.4 . .
C72 C71 H71B 109.4 . .
H71A C71 H71B 108.0 . .
C73 C72 C71 115.0(8) . .
C73 C72 H72A 108.5 . .
C71 C72 H72A 108.5 . .
C73 C72 H72B 108.5 . .
C71 C72 H72B 108.5 . .
H72A C72 H72B 107.5 . .
C72 C73 C74 115.2(10) . .
C72 C73 H73A 108.5 . .
C74 C73 H73A 108.5 . .
C72 C73 H73B 108.5 . .
C74 C73 H73B 108.5 . .
H73A C73 H73B 107.5 . .
C73 C74 C75 110.7(14) . .
C73 C74 H74A 109.5 . .
C75 C74 H74A 109.5 . .
C73 C74 H74B 109.5 . .
C75 C74 H74B 109.5 . .
H74A C74 H74B 108.1 . .
C74 C75 H75A 109.5 . .
C74 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
C74 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
O17 C76 O16 122.8(6) . .
O17 C76 C77 119.5(6) . .
O16 C76 C77 117.7(6) . .
C78 C77 C82 121.9(7) . .
C78 C77 C76 120.4(6) . .
C82 C77 C76 117.8(6) . .
C79 C78 C77 119.3(7) . .
C79 C78 H78 120.4 . .
C77 C78 H78 120.4 . .
C78 C79 O18 125.1(7) . .
C78 C79 C80 120.1(7) . .
O18 C79 C80 114.8(7) . .
O19 C80 C81 119.0(7) . .
O19 C80 C79 120.4(7) . .
C81 C80 C79 120.5(7) . .
O20 C81 C82 125.1(7) . .
O20 C81 C80 116.1(7) . .
C82 C81 C80 118.9(7) . .
C81 C82 C77 119.4(6) . .
C81 C82 H82 120.3 . .
C77 C82 H82 120.3 . .
O18 C83 C84 106.8(8) . .
O18 C83 H83A 110.4 . .
C84 C83 H83A 110.4 . .
O18 C83 H83B 110.4 . .
C84 C83 H83B 110.4 . .
H83A C83 H83B 108.6 . .
C85 C84 C83 113.0(13) . .
C85 C84 H84A 109.0 . .
C83 C84 H84A 109.0 . .
C85 C84 H84B 109.0 . .
C83 C84 H84B 109.0 . .
H84A C84 H84B 107.8 . .
C84 C85 C86B 141(2) . .
C84 C85 C86A 100.7(14) . .
C84 C85 H85A 111.6 . .
C86A C85 H85A 111.6 . .
C84 C85 H85B 111.6 . .
C86A C85 H85B 111.6 . .
H85A C85 H85B 109.4 . .
C87 C86A C85 108.8(15) . .
C87 C86A H86A 109.9 . .
C85 C86A H86A 109.9 . .
C87 C86A H86B 109.9 . .
C85 C86A H86B 109.9 . .
H86A C86A H86B 108.3 . .
C87 C86B C85 130(4) . .
C87 C86B H86C 104.8 . .
C85 C86B H86C 104.8 . .
C87 C86B H86D 104.8 . .
C85 C86B H86D 104.8 . .
H86C C86B H86D 105.8 . .
C86B C87 C88 151(3) . .
C86A C87 C88 117(2) . .
C86A C87 H87A 108.0 . .
C88 C87 H87A 108.0 . .
C86A C87 H87B 108.0 . .
C88 C87 H87B 108.0 . .
H87A C87 H87B 107.2 . .
C87 C88 H88A 109.5 . .
C87 C88 H88B 109.5 . .
H88A C88 H88B 109.5 . .
C87 C88 H88C 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
O19 C89A C90A 110(2) . .
C91A C90A C89A 104(3) . .
C90A C91A C92A 127(5) . .
C93A C92A C91A 122(5) . .
C93A C92A C94A 132(4) . 2_667
C91A C92A C94A 106(4) . 2_667
C94A C93A C92A 137(4) . .
C93A C94A C92A 92(4) . 2_667
O19 C89B C90B 88.5(17) . .
C91B C90B C89B 102(2) . .
C91B C90B C92B 53.4(17) . .
C89B C90B C92B 155(3) . .
C90B C91B C92B 74(3) . .
C90B C91B C93B 112(3) . .
C92B C91B C93B 51.5(16) . .
C93B C92B C91B 75(3) . .
C93B C92B C90B 113(4) . .
C91B C92B C90B 52.7(18) . .
C92B C93B C94B 106(6) . .
C92B C93B C91B 53.6(18) . .
C94B C93B C91B 150(6) . .
O20 C95 C96 108.1(6) . .
O20 C95 H95A 110.1 . .
C96 C95 H95A 110.1 . .
O20 C95 H95B 110.1 . .
C96 C95 H95B 110.1 . .
H95A C95 H95B 108.4 . .
C97 C96 C95 113.7(7) . .
C97 C96 H96A 108.8 . .
C95 C96 H96A 108.8 . .
C97 C96 H96B 108.8 . .
C95 C96 H96B 108.8 . .
H96A C96 H96B 107.7 . .
C96 C97 C98 110.3(9) . .
C96 C97 H97A 109.6 . .
C98 C97 H97A 109.6 . .
C96 C97 H97B 109.6 . .
C98 C97 H97B 109.6 . .
H97A C97 H97B 108.1 . .
C99 C98 C97 121.6(13) . .
C99 C98 H98A 106.9 . .
C97 C98 H98A 106.9 . .
C99 C98 H98B 106.9 . .
C97 C98 H98B 106.9 . .
H98A C98 H98B 106.7 . .
C98 C99 C100 121.1(18) . .
C98 C99 H99A 107.1 . .
C100 C99 H99A 107.1 . .
C98 C99 H99B 107.1 . .
C100 C99 H99B 107.1 . .
H99A C99 H99B 106.8 . .
C99 C100 H10E 109.5 . .
C99 C100 H10F 109.5 . .
H10E C100 H10F 109.5 . .
C99 C100 H10G 109.5 . .
H10E C100 H10G 109.5 . .
H10F C100 H10G 109.5 . .
C102 C101 O21 85(3) . .
C102 C101 H10H 114.5 . .
O21 C101 H10H 114.5 . .
C102 C101 H10I 114.5 . .
O21 C101 H10I 114.5 . .
H10H C101 H10I 111.7 . .
C101 C102 H10J 109.5 . .
C101 C102 H10K 109.5 . .
H10J C102 H10K 109.5 . .
C101 C102 H10L 109.5 . .
H10J C102 H10L 109.5 . .
H10K C102 H10L 109.5 . .
C104 C103 O22 103.1(16) . .
C104 C103 H10M 111.1 . .
O22 C103 H10M 111.1 . .
C104 C103 H10N 111.1 . .
O22 C103 H10N 111.1 . .
H10M C103 H10N 109.1 . .
C103 C104 H10O 109.5 . .
C103 C104 H10P 109.5 . .
H10O C104 H10P 109.5 . .
C103 C104 H10Q 109.5 . .
H10O C104 H10Q 109.5 . .
H10P C104 H10Q 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 O6 2.015(5) .
Ru1 O1 2.022(4) .
Ru1 O2 2.025(4) 2_576
Ru1 O7 2.031(5) 2_576
Ru1 Ru1 2.2851(11) 2_576
Ru1 Cl1 2.530(2) .
Ru2 O16 2.004(5) .
Ru2 O17 2.004(4) 2_566
Ru2 O12 2.010(5) 2_566
Ru2 O11 2.019(5) .
Ru2 Ru2 2.2703(10) 2_566
Ru2 O21 2.365(9) .
O1 C1 1.276(7) .
O2 C1 1.271(7) .
O2 Ru1 2.025(4) 2_576
O3 C4 1.362(9) .
O3 C8A 1.422(14) .
O3 C8B 1.56(2) .
O4 C5 1.379(8) .
O4 C14 1.399(11) .
O5 C6 1.368(8) .
O5 C20 1.436(9) .
O6 C26 1.280(7) .
O7 C26 1.263(7) .
O7 Ru1 2.031(5) 2_576
O8 C29 1.358(8) .
O8 C33 1.438(9) .
O9 C30 1.372(9) .
O9 C39B 1.430(18) .
O9 C39A 1.56(2) .
O10 C31 1.359(8) .
O10 C45 1.439(9) .
O11 C51 1.277(7) .
O12 C51 1.278(7) .
O12 Ru2 2.010(5) 2_566
O13 C56 1.377(7) .
O13 C70 1.443(7) .
O14 C55 1.358(8) .
O14 C64 1.463(12) .
O15 C54 1.365(8) .
O15 C58 1.430(8) .
O16 C76 1.294(7) .
O17 C76 1.270(8) .
O17 Ru2 2.004(4) 2_566
O18 C79 1.370(9) .
O18 C83 1.438(11) .
O19 C89A 1.38(2) .
O19 C80 1.381(9) .
O19 C89B 1.65(3) .
O20 C81 1.343(8) .
O20 C95 1.437(9) .
O21 C101 1.69(3) .
O21 H21 0.29(11) .
O22 C103 1.55(3) .
O22 H22 0.8400 .
C1 C2 1.470(9) .
C2 C7 1.388(9) .
C2 C3 1.390(10) .
C3 C4 1.378(10) .
C3 H3 0.9500 .
C4 C5 1.401(11) .
C5 C6 1.402(10) .
C6 C7 1.373(9) .
C7 H7 0.9500 .
C8A C9A 1.520(19) .
C8A H8A1 0.9900 .
C8A H8A2 0.9900 .
C9A C10A 1.56(3) .
C9A H9A1 0.9900 .
C9A H9A2 0.9900 .
C10A C11A 1.75(4) .
C10A H10A 0.9900 .
C10A H10B 0.9900 .
C11A C12A 1.482(19) .
C11A H11A 0.9900 .
C11A H11B 0.9900 .
C12A C13A 1.544(19) .
C12A H12A 0.9900 .
C12A H12B 0.9900 .
C13A H13A 0.9800 .
C13A H13B 0.9800 .
C13A H13C 0.9800 .
C8B C9B 1.51(3) .
C8B H8B1 0.9900 .
C8B H8B2 0.9900 .
C9B C10B 1.45(3) .
C9B H9B1 0.9900 .
C9B H9B2 0.9900 .
C10B C11B 1.59(4) .
C10B H10C 0.9900 .
C10B H10D 0.9900 .
C11B C12B 1.490(19) .
C11B H11C 0.9900 .
C11B H11D 0.9900 .
C12B C13B 1.504(19) .
C12B H12C 0.9900 .
C12B H12D 0.9900 .
C13B H13D 0.9800 .
C13B H13E 0.9800 .
C13B H13F 0.9800 .
C14 C15 1.551(13) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.593(15) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.589(18) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.560(18) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.54(2) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21 1.529(9) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.492(11) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.539(12) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24B 1.25(3) .
C23 C24C 1.43(4) .
C23 C24A 1.44(3) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24A C25A 1.59(3) .
C24A H24A 0.9900 .
C24A H24B 0.9900 .
C25A H25A 0.9800 .
C25A H25B 0.9800 .
C25A H25C 0.9800 .
C24B C25B 1.55(5) .
C24B H24C 0.9900 .
C24B H24D 0.9900 .
C25B H25D 0.9800 .
C25B H25E 0.9800 .
C25B H25F 0.9800 .
C24C C25C 1.50(6) .
C24C H24E 0.9900 .
C24C H24F 0.9900 .
C25C H25G 0.9800 .
C25C H25H 0.9800 .
C25C H25I 0.9800 .
C26 C27 1.472(10) .
C27 C32 1.388(9) .
C27 C28 1.402(9) .
C28 C29 1.381(10) .
C28 H28 0.9500 .
C29 C30 1.390(10) .
C30 C31 1.396(10) .
C31 C32 1.382(10) .
C32 H32 0.9500 .
C33 C34 1.501(11) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.590(13) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.442(14) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.473(18) .
C37 C38A 1.373(16) .
C37 C38B 1.547(17) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38A H38A 0.9800 .
C38A H38B 0.9800 .
C38A H38C 0.9800 .
C38B H38D 0.9800 .
C38B H38E 0.9800 .
C38B H38F 0.9800 .
C39A C40A 1.531(19) .
C40A C41A 1.53(2) .
C41A C42A 1.56(2) .
C42A C43A 1.55(2) .
C43A C44A 1.56(2) .
C39B C40B 1.541(17) .
C40B C41B 1.546(18) .
C41B C42B 1.520(18) .
C42B C43B 1.550(19) .
C43B C44B 1.53(2) .
C45 C46 1.492(10) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C47 1.534(12) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.518(12) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 C49 1.490(15) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C50 1.529(15) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 C52 1.480(9) .
C52 C53 1.372(9) .
C52 C57 1.401(8) .
C53 C54 1.388(9) .
C53 H53 0.9500 .
C54 C55 1.392(9) .
C55 C56 1.396(9) .
C56 C57 1.380(9) .
C57 H57 0.9500 .
C58 C59 1.510(10) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 C60 1.514(12) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 C61 1.522(11) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 C62 1.492(16) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 C63 1.538(16) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C64 C65 1.242(17) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 C66 1.53(2) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 C67 1.51(3) .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67 C68 1.78(3) .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C68 C69 1.411(15) .
C68 H68A 0.9900 .
C68 H68B 0.9900 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 C71 1.492(9) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 C72 1.516(10) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 C73 1.504(11) .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C73 C74 1.505(16) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 C75 1.539(19) .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C76 C77 1.495(9) .
C77 C78 1.371(10) .
C77 C82 1.393(9) .
C78 C79 1.370(10) .
C78 H78 0.9500 .
C79 C80 1.402(11) .
C80 C81 1.396(11) .
C81 C82 1.386(9) .
C82 H82 0.9500 .
C83 C84 1.526(13) .
C83 H83A 0.9900 .
C83 H83B 0.9900 .
C84 C85 1.48(2) .
C84 H84A 0.9900 .
C84 H84B 0.9900 .
C85 C86B 1.59(4) .
C85 C86A 1.682(19) .
C85 H85A 0.9900 .
C85 H85B 0.9900 .
C86A C87 1.36(2) .
C86A H86A 0.9900 .
C86A H86B 0.9900 .
C86B C87 1.14(4) .
C86B H86C 0.9900 .
C86B H86D 0.9900 .
C87 C88 1.484(17) .
C87 H87A 0.9900 .
C87 H87B 0.9900 .
C88 H88A 0.9800 .
C88 H88B 0.9800 .
C88 H88C 0.9800 .
C89A C90A 1.56(2) .
C90A C91A 1.546(19) .
C91A C92A 1.55(2) .
C92A C93A 1.53(2) .
C92A C94A 1.81(7) 2_667
C93A C94A 1.52(2) .
C94A C92A 1.81(7) 2_667
C89B C90B 1.76(4) .
C90B C91B 1.548(18) .
C90B C92B 1.87(7) .
C91B C92B 1.56(2) .
C91B C93B 1.87(6) .
C92B C93B 1.52(2) .
C93B C94B 1.56(2) .
C95 C96 1.516(10) .
C95 H95A 0.9900 .
C95 H95B 0.9900 .
C96 C97 1.511(12) .
C96 H96A 0.9900 .
C96 H96B 0.9900 .
C97 C98 1.511(14) .
C97 H97A 0.9900 .
C97 H97B 0.9900 .
C98 C99 1.220(19) .
C98 H98A 0.9900 .
C98 H98B 0.9900 .
C99 C100 1.560(16) .
C99 H99A 0.9900 .
C99 H99B 0.9900 .
C100 H10E 0.9800 .
C100 H10F 0.9800 .
C100 H10G 0.9800 .
C101 C102 1.18(3) .
C101 H10H 0.9900 .
C101 H10I 0.9900 .
C102 H10J 0.9800 .
C102 H10K 0.9800 .
C102 H10L 0.9800 .
C103 C104 1.40(2) .
C103 H10M 0.9900 .
C103 H10N 0.9900 .
C104 H10O 0.9800 .
C104 H10P 0.9800 .
C104 H10Q 0.9800 .
