# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ru3C5Clm_0m
_database_code_depnum_ccdc_archive 'CCDC 1843348'
_audit_update_record             
;
2018-11-09 deposited with the CCDC.
2018-11-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
#---------------------------------------------------------------------  
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C88 H144 Cl O22 Ru2'
_chemical_formula_weight         1791.61

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.039(7)
_cell_length_b                   17.796(9)
_cell_length_c                   19.949(10)
_cell_angle_alpha                88.021(6)
_cell_angle_beta                 82.866(5)
_cell_angle_gamma                89.247(5)
_cell_volume                     4590(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    706
_cell_measurement_theta_min      2.2903
_cell_measurement_theta_max      16.8355

_exptl_crystal_description       needle
_exptl_crystal_colour            reddish-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_F_000             1906
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.426
_shelx_estimated_absorpt_T_min   0.894
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   
;
;
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3660
_diffrn_reflns_number            26309
_diffrn_reflns_av_unetI/netI     0.4401
_diffrn_reflns_av_R_equivalents  0.1480
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.514
_diffrn_reflns_theta_max         28.670
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             20935
_reflns_number_gt                5985
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0854P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20935
_refine_ls_number_parameters     1014
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3378
_refine_ls_R_factor_gt           0.1131
_refine_ls_wR_factor_ref         0.2805
_refine_ls_wR_factor_gt          0.1902
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_restrained_S_all      0.942
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.92094(7) 0.47271(6) 0.51223(5) 0.0384(3) Uani 1 1 d . . . . .
Ru2 Ru 0.57841(7) 0.47457(6) 0.50789(5) 0.0385(3) Uani 1 1 d . . . . .
Cl1 Cl 0.7452(2) 0.40903(17) 0.53611(14) 0.0444(8) Uani 1 1 d . . . . .
O1 O 0.8552(5) 0.5753(4) 0.5111(3) 0.043(2) Uani 1 1 d . . . . .
O2 O 1.0094(6) 0.6287(4) 0.4885(4) 0.045(2) Uani 1 1 d . . . . .
O3 O 0.6031(15) 0.7894(13) 0.4839(7) 0.181(11) Uani 1 1 d . . . . .
O4 O 0.7056(12) 0.9138(8) 0.5260(11) 0.235(12) Uani 1 1 d . . . . .
O5 O 0.909(4) 0.9038(13) 0.5259(11) 0.44(3) Uani 1 1 d . . . . .
O6 O 0.9121(5) 0.4664(4) 0.4131(3) 0.039(2) Uani 1 1 d . . . . .
O7 O 1.0667(5) 0.5198(4) 0.3879(3) 0.045(2) Uani 1 1 d . . . . .
O8 O 0.7708(7) 0.4439(5) 0.1929(4) 0.067(3) Uani 1 1 d . . . . .
O9 O 0.9253(7) 0.4810(6) 0.0990(4) 0.065(3) Uani 1 1 d . . . . .
O10 O 1.1053(7) 0.5288(5) 0.1289(4) 0.059(3) Uani 1 1 d . . . . .
O11 O 0.5549(6) 0.3937(4) 0.4445(4) 0.042(2) Uani 1 1 d . . . . .
O12 O 0.4018(6) 0.4431(4) 0.4295(4) 0.045(2) Uani 1 1 d . . . . .
O13 O 0.5862(7) 0.1782(5) 0.2802(4) 0.067(3) Uani 1 1 d . . . . .
O14 O 0.3975(7) 0.1632(5) 0.2477(6) 0.078(3) Uani 1 1 d . . . . .
O15 O 0.2455(7) 0.2617(5) 0.2850(5) 0.067(3) Uani 1 1 d . . . . .
O16 O 0.5090(6) 0.4144(4) 0.5868(3) 0.043(2) Uani 1 1 d . . . . .
O17 O 0.3548(6) 0.4627(4) 0.5710(4) 0.040(2) Uani 1 1 d . . . . .
O18 O 0.4399(7) 0.2875(5) 0.8203(4) 0.066(3) Uani 1 1 d . . . . .
O19 O 0.2341(7) 0.2650(5) 0.8372(4) 0.063(3) Uani 1 1 d . . . . .
O20 O 0.1168(6) 0.3039(5) 0.7423(4) 0.054(2) Uani 1 1 d . . . . .
O21 O 0.788(2) 0.3134(12) 0.3921(10) 0.320(15) Uani 1 1 d . . . . .
O22 O 0.6876(9) 0.4520(9) 0.6984(6) 0.151(6) Uani 1 1 d . . . . .
C1 C 0.9119(10) 0.6332(7) 0.5018(5) 0.039(3) Uani 1 1 d . . . . .
C2 C 0.8600(10) 0.7066(8) 0.5031(6) 0.053(4) Uani 1 1 d . . . . .
C3 C 0.7585(12) 0.7122(9) 0.4941(7) 0.067(4) Uani 1 1 d . . . . .
H3 H 0.7238 0.6681 0.4842 0.080 Uiso 1 1 calc R U . . .
C4 C 0.7020(18) 0.7806(12) 0.4988(9) 0.095(7) Uani 1 1 d . . . . .
C5 C 0.7459(19) 0.8374(16) 0.5145(15) 0.171(15) Uani 1 1 d . . . . .
C6 C 0.850(2) 0.8332(10) 0.5231(13) 0.149(11) Uani 1 1 d . . . . .
C7 C 0.9111(13) 0.7689(9) 0.5194(8) 0.092(6) Uani 1 1 d . . . . .
H7 H 0.9814 0.7681 0.5273 0.110 Uiso 1 1 calc R U . . .
C8 C 0.5669(19) 0.776(2) 0.4401(16) 0.26(2) Uani 1 1 d . . . . .
H8A H 0.5787 0.7218 0.4333 0.308 Uiso 1 1 calc R U . . .
H8B H 0.6068 0.8028 0.4011 0.308 Uiso 1 1 calc R U . . .
C9 C 0.4556(15) 0.7911(9) 0.4338(9) 0.104(6) Uani 1 1 d . . . . .
H9A H 0.4258 0.7436 0.4210 0.125 Uiso 1 1 calc R U . . .
H9B H 0.4526 0.8275 0.3954 0.125 Uiso 1 1 calc R U . . .
C10 C 0.3860(15) 0.8201(13) 0.4925(9) 0.138(9) Uani 1 1 d . . . . .
H10A H 0.4091 0.8711 0.5017 0.166 Uiso 1 1 calc R U . . .
H10B H 0.3943 0.7874 0.5327 0.166 Uiso 1 1 calc R U . . .
C11 C 0.2718(16) 0.8243(19) 0.4841(12) 0.240(17) Uani 1 1 d . . . . .
H11A H 0.2615 0.8643 0.4497 0.288 Uiso 1 1 calc R U . . .
H11B H 0.2516 0.7761 0.4665 0.288 Uiso 1 1 calc R U . . .
C12 C 0.205(2) 0.839(3) 0.5430(14) 0.49(5) Uani 1 1 d . . . . .
H12A H 0.1635 0.7944 0.5567 0.739 Uiso 1 1 calc R U . . .
H12B H 0.1601 0.8816 0.5344 0.739 Uiso 1 1 calc R U . . .
H12C H 0.2464 0.8508 0.5792 0.739 Uiso 1 1 calc R U . . .
C13 C 0.6299(19) 0.9252(11) 0.5776(10) 0.135(8) Uani 1 1 d . . . . .
H13A H 0.5672 0.9033 0.5631 0.162 Uiso 1 1 calc R U . . .
H13B H 0.6483 0.8921 0.6153 0.162 Uiso 1 1 calc R U . . .
C14 C 0.602(5) 0.9819(18) 0.603(3) 0.84(10) Uani 1 1 d . . . . .
H14A H 0.5885 1.0146 0.5637 1.006 Uiso 1 1 calc R U . . .
H14B H 0.6657 1.0015 0.6176 1.006 Uiso 1 1 calc R U . . .
C15 C 0.524(2) 1.0056(11) 0.6548(12) 0.190(13) Uani 1 1 d . . . . .
H15A H 0.5139 0.9568 0.6801 0.228 Uiso 1 1 calc R U . . .
H15B H 0.4651 1.0081 0.6276 0.228 Uiso 1 1 calc R U . . .
C16 C 0.477(4) 1.057(2) 0.7118(19) 0.44(4) Uani 1 1 d . . . . .
H16A H 0.5345 1.0886 0.7216 0.523 Uiso 1 1 calc R U . . .
H16B H 0.4280 1.0906 0.6913 0.523 Uiso 1 1 calc R U . . .
C17 C 0.434(2) 1.0374(18) 0.7649(16) 0.248(16) Uiso 1 1 d . . . . .
H17A H 0.4582 1.0673 0.8001 0.372 Uiso 1 1 calc R U . . .
H17B H 0.4487 0.9841 0.7736 0.372 Uiso 1 1 calc R U . . .
H17C H 0.3594 1.0449 0.7651 0.372 Uiso 1 1 calc R U . . .
C18 C 0.9238(18) 0.8970(13) 0.5725(12) 0.127(9) Uiso 1 1 d . . . . .
H18A H 0.9963 0.8789 0.5687 0.153 Uiso 1 1 calc R U . . .
H18B H 0.8813 0.8535 0.5907 0.153 Uiso 1 1 calc R U . . .
C19 C 0.912(4) 0.967(3) 0.647(3) 0.46(3) Uiso 1 1 d . . . . .
H19A H 0.8573 1.0059 0.6438 0.550 Uiso 1 1 calc R U . . .
H19B H 0.9057 0.9422 0.6919 0.550 Uiso 1 1 calc R U . . .
C20 C 1.041(2) 1.0012(10) 0.6177(19) 0.262(18) Uani 1 1 d . . . . .
H20A H 1.0923 0.9635 0.6302 0.315 Uiso 1 1 calc R U . . .
H20B H 1.0494 1.0074 0.5679 0.315 Uiso 1 1 calc R U . . .
C21 C 1.0620(15) 1.0787(12) 0.6496(12) 0.145(9) Uani 1 1 d . . . . .
H21A H 1.0386 1.1193 0.6196 0.174 Uiso 1 1 calc R U . . .
H21B H 1.0173 1.0813 0.6934 0.174 Uiso 1 1 calc R U . . .
C22 C 1.1658(14) 1.0959(9) 0.6614(9) 0.106(6) Uani 1 1 d . . . . .
H22A H 1.1712 1.1499 0.6681 0.159 Uiso 1 1 calc R U . . .
H22B H 1.2143 1.0817 0.6222 0.159 Uiso 1 1 calc R U . . .
H22C H 1.1826 1.0677 0.7017 0.159 Uiso 1 1 calc R U . . .
C23 C 0.9849(9) 0.4916(7) 0.3705(5) 0.042(3) Uani 1 1 d . . . . .
C24 C 0.9706(9) 0.4890(7) 0.2985(5) 0.042(3) Uani 1 1 d . . . . .
C25 C 0.8763(9) 0.4655(7) 0.2812(6) 0.048(3) Uani 1 1 d . . . . .
H25 H 0.8232 0.4497 0.3156 0.057 Uiso 1 1 calc R U . . .
C26 C 0.8600(10) 0.4651(7) 0.2153(6) 0.049(3) Uani 1 1 d . . . . .
C27 C 0.9393(10) 0.4879(7) 0.1651(6) 0.051(3) Uani 1 1 d . . . . .
C28 C 1.0318(9) 0.5097(7) 0.1823(6) 0.050(3) Uani 1 1 d . . . . .
C29 C 1.0512(9) 0.5136(6) 0.2496(6) 0.048(3) Uani 1 1 d . . . . .
H29 H 1.1146 0.5317 0.2613 0.058 Uiso 1 1 calc R U . . .
C30 C 0.6838(9) 0.4304(8) 0.2433(6) 0.063(4) Uani 1 1 d . . . . .
H30A H 0.6687 0.4757 0.2704 0.075 Uiso 1 1 calc R U . . .
H30B H 0.6995 0.3882 0.2742 0.075 Uiso 1 1 calc R U . . .
C31 C 0.5925(12) 0.4118(10) 0.2088(7) 0.088(5) Uani 1 1 d . . . . .
H31A H 0.6125 0.3724 0.1756 0.106 Uiso 1 1 calc R U . . .
H31B H 0.5371 0.3913 0.2427 0.106 Uiso 1 1 calc R U . . .
C32 C 0.5532(14) 0.4772(11) 0.1743(9) 0.103(6) Uani 1 1 d . . . . .
H32A H 0.6112 0.5028 0.1462 0.123 Uiso 1 1 calc R U . . .
H32B H 0.5222 0.5129 0.2082 0.123 Uiso 1 1 calc R U . . .
C33 C 0.4686(14) 0.4548(13) 0.1276(11) 0.153(9) Uani 1 1 d . . . . .
H33A H 0.4475 0.5002 0.1026 0.184 Uiso 1 1 calc R U . . .
H33B H 0.4996 0.4186 0.0940 0.184 Uiso 1 1 calc R U . . .
C34 C 0.3732(13) 0.4196(12) 0.1684(10) 0.144(9) Uani 1 1 d . . . . .
H34A H 0.3175 0.4172 0.1398 0.215 Uiso 1 1 calc R U . . .
H34B H 0.3506 0.4504 0.2074 0.215 Uiso 1 1 calc R U . . .
H34C H 0.3903 0.3688 0.1841 0.215 Uiso 1 1 calc R U . . .
C35 C 0.9072(12) 0.5505(11) 0.0614(8) 0.095(6) Uani 1 1 d . . . . .
H35A H 0.9419 0.5926 0.0803 0.114 Uiso 1 1 calc R U . . .
H35B H 0.9369 0.5459 0.0135 0.114 Uiso 1 1 calc R U . . .
C36 C 0.7982(15) 0.5659(11) 0.0652(10) 0.113(7) Uani 1 1 d . . . . .
H36A H 0.7712 0.5783 0.1121 0.136 Uiso 1 1 calc R U . . .
H36B H 0.7625 0.5201 0.0537 0.136 Uiso 1 1 calc R U . . .
C37 C 0.7744(13) 0.6293(11) 0.0186(9) 0.104(6) Uani 1 1 d . . . . .
H37A H 0.8059 0.6190 -0.0280 0.125 Uiso 1 1 calc R U . . .
H37B H 0.8043 0.6763 0.0325 0.125 Uiso 1 1 calc R U . . .
C38 C 0.6545(14) 0.6392(14) 0.0200(10) 0.136(8) Uani 1 1 d . . . . .
H38A H 0.6214 0.6462 0.0668 0.163 Uiso 1 1 calc R U . . .
H38B H 0.6245 0.5944 0.0021 0.163 Uiso 1 1 calc R U . . .
C39 C 0.6368(14) 0.7108(12) -0.0257(10) 0.135(8) Uani 1 1 d . . . . .
H39A H 0.5625 0.7200 -0.0253 0.203 Uiso 1 1 calc R U . . .
H39B H 0.6684 0.7026 -0.0721 0.203 Uiso 1 1 calc R U . . .
H39C H 0.6686 0.7544 -0.0081 0.203 Uiso 1 1 calc R U . . .
C40 C 1.1893(11) 0.5701(9) 0.1423(7) 0.089(6) Uani 1 1 d . . . . .
H40A H 1.2284 0.5419 0.1746 0.106 Uiso 1 1 calc R U . . .
H40B H 1.1661 0.6186 0.1619 0.106 Uiso 1 1 calc R U . . .
C41 C 1.2581(14) 0.5834(12) 0.0736(8) 0.124(8) Uani 1 1 d . . . . .
H41A H 1.3245 0.6053 0.0821 0.148 Uiso 1 1 calc R U . . .
H41B H 1.2736 0.5343 0.0525 0.148 Uiso 1 1 calc R U . . .
C42 C 1.2091(17) 0.6344(10) 0.0252(10) 0.130(8) Uani 1 1 d . . . . .
H42A H 1.1863 0.6817 0.0474 0.156 Uiso 1 1 calc R U . . .
H42B H 1.1478 0.6100 0.0112 0.156 Uiso 1 1 calc R U . . .
C43 C 1.288(2) 0.6517(11) -0.0369(10) 0.174(12) Uani 1 1 d . . . . .
H43A H 1.3574 0.6472 -0.0220 0.209 Uiso 1 1 calc R U . . .
H43B H 1.2825 0.6112 -0.0691 0.209 Uiso 1 1 calc R U . . .
C44 C 1.285(2) 0.7120(11) -0.0688(12) 0.204(15) Uani 1 1 d . . . . .
H44A H 1.3449 0.7157 -0.1033 0.306 Uiso 1 1 calc R U . . .
H44B H 1.2850 0.7535 -0.0379 0.306 Uiso 1 1 calc R U . . .
H44C H 1.2213 0.7147 -0.0907 0.306 Uiso 1 1 calc R U . . .
C45 C 0.4722(10) 0.3938(7) 0.4169(6) 0.043(3) Uani 1 1 d . . . . .
C46 C 0.4542(9) 0.3335(7) 0.3721(5) 0.045(3) Uani 1 1 d . . . . .
C47 C 0.5338(9) 0.2836(7) 0.3504(5) 0.049(3) Uani 1 1 d . . . . .
H47 H 0.6004 0.2866 0.3648 0.059 Uiso 1 1 calc R U . . .
C48 C 0.5101(10) 0.2288(7) 0.3061(6) 0.052(4) Uani 1 1 d . . . . .
C49 C 0.4134(11) 0.2223(8) 0.2847(7) 0.067(4) Uani 1 1 d . . . . .
C50 C 0.3391(10) 0.2723(8) 0.3079(7) 0.057(4) Uani 1 1 d . . . . .
C51 C 0.3566(9) 0.3271(7) 0.3502(6) 0.043(3) Uani 1 1 d . . . . .
H51 H 0.3028 0.3614 0.3652 0.052 Uiso 1 1 calc R U . . .
C52 C 0.6892(10) 0.1872(8) 0.2949(7) 0.066(4) Uani 1 1 d . . . . .
H52A H 0.6909 0.1849 0.3444 0.079 Uiso 1 1 calc R U . . .
H52B H 0.7161 0.2367 0.2769 0.079 Uiso 1 1 calc R U . . .
C53 C 0.7545(11) 0.1251(8) 0.2624(7) 0.070(4) Uani 1 1 d . . . . .
H53A H 0.7257 0.0764 0.2807 0.084 Uiso 1 1 calc R U . . .
H53B H 0.8251 0.1288 0.2753 0.084 Uiso 1 1 calc R U . . .
C54 C 0.7623(11) 0.1252(8) 0.1853(7) 0.068(4) Uani 1 1 d . . . . .
H54A H 0.6922 0.1182 0.1723 0.081 Uiso 1 1 calc R U . . .
H54B H 0.7871 0.1750 0.1670 0.081 Uiso 1 1 calc R U . . .
C55 C 0.8315(11) 0.0666(8) 0.1537(7) 0.075(5) Uani 1 1 d . . . . .
H55A H 0.8033 0.0166 0.1686 0.090 Uiso 1 1 calc R U . . .
H55B H 0.9001 0.0706 0.1696 0.090 Uiso 1 1 calc R U . . .
C56 C 0.8449(12) 0.0719(8) 0.0784(8) 0.100(6) Uani 1 1 d . . . . .
H56A H 0.8949 0.0337 0.0606 0.150 Uiso 1 1 calc R U . . .
H56B H 0.8703 0.1220 0.0631 0.150 Uiso 1 1 calc R U . . .
H56C H 0.7784 0.0635 0.0619 0.150 Uiso 1 1 calc R U . . .
C57 C 0.4019(15) 0.1807(10) 0.1774(8) 0.108(7) Uani 1 1 d . . . . .
H57A H 0.4740 0.1912 0.1576 0.130 Uiso 1 1 calc R U . . .
H57B H 0.3587 0.2256 0.1696 0.130 Uiso 1 1 calc R U . . .
C58 C 0.3603(18) 0.1107(12) 0.1443(11) 0.157(10) Uani 1 1 d . . . . .
H58A H 0.4036 0.0661 0.1527 0.189 Uiso 1 1 calc R U . . .
H58B H 0.3640 0.1198 0.0948 0.189 Uiso 1 1 calc R U . . .
C59 C 0.241(2) 0.0949(17) 0.1761(18) 0.26(2) Uani 1 1 d . . . . .
H59A H 0.2414 0.0872 0.2255 0.318 Uiso 1 1 calc R U . . .
H59B H 0.2022 0.1423 0.1696 0.318 Uiso 1 1 calc R U . . .
C60 C 0.178(3) 0.0338(19) 0.155(2) 0.30(2) Uani 1 1 d . . . . .
H60A H 0.2147 -0.0152 0.1559 0.361 Uiso 1 1 calc R U . . .
H60B H 0.1107 0.0299 0.1835 0.361 Uiso 1 1 calc R U . . .
C61 C 0.164(3) 0.0563(16) 0.0871(12) 0.24(2) Uani 1 1 d . . . . .
H61A H 0.1566 0.0116 0.0608 0.360 Uiso 1 1 calc R U . . .
H61B H 0.2247 0.0847 0.0666 0.360 Uiso 1 1 calc R U . . .
H61C H 0.1022 0.0880 0.0875 0.360 Uiso 1 1 calc R U . . .
C62 C 0.1635(9) 0.3132(8) 0.3030(7) 0.071(5) Uani 1 1 d . . . . .
H62A H 0.1841 0.3646 0.2866 0.085 Uiso 1 1 calc R U . . .
H62B H 0.1470 0.3135 0.3528 0.085 Uiso 1 1 calc R U . . .
C63 C 0.0713(11) 0.2895(9) 0.2719(8) 0.086(5) Uani 1 1 d . . . . .
H63A H 0.0107 0.3198 0.2901 0.103 Uiso 1 1 calc R U . . .
H63B H 0.0566 0.2361 0.2847 0.103 Uiso 1 1 calc R U . . .
C64 C 0.0861(11) 0.2985(8) 0.1962(8) 0.081(5) Uani 1 1 d . . . . .
H64A H 0.1513 0.2733 0.1779 0.097 Uiso 1 1 calc R U . . .
H64B H 0.0915 0.3526 0.1831 0.097 Uiso 1 1 calc R U . . .
C65 C -0.0058(11) 0.2640(9) 0.1656(8) 0.086(5) Uani 1 1 d . . . . .
H65A H -0.0109 0.2099 0.1789 0.103 Uiso 1 1 calc R U . . .
H65B H -0.0709 0.2889 0.1845 0.103 Uiso 1 1 calc R U . . .
C66 C 0.0063(12) 0.2726(9) 0.0875(9) 0.108(6) Uani 1 1 d . . . . .
H66A H -0.0473 0.2435 0.0700 0.162 Uiso 1 1 calc R U . . .
H66B H 0.0746 0.2540 0.0689 0.162 Uiso 1 1 calc R U . . .
H66C H -0.0009 0.3258 0.0743 0.162 Uiso 1 1 calc R U . . .
C67 C 0.4110(9) 0.4210(7) 0.6047(6) 0.041(3) Uani 1 1 d . . . . .
C68 C 0.3672(9) 0.3772(6) 0.6658(6) 0.042(3) Uani 1 1 d . . . . .
C69 C 0.4298(10) 0.3501(7) 0.7118(6) 0.048(3) Uani 1 1 d . . . . .
H69 H 0.5027 0.3554 0.7033 0.058 Uiso 1 1 calc R U . . .
C70 C 0.3846(10) 0.3151(8) 0.7702(7) 0.057(4) Uani 1 1 d . . . . .
C71 C 0.2799(10) 0.3003(8) 0.7796(7) 0.057(4) Uani 1 1 d . . . . .
C72 C 0.2183(9) 0.3232(7) 0.7317(6) 0.050(4) Uani 1 1 d . . . . .
C73 C 0.2603(9) 0.3656(6) 0.6729(6) 0.043(3) Uani 1 1 d . . . . .
H73 H 0.2183 0.3848 0.6405 0.052 Uiso 1 1 calc R U . . .
C74 C 0.5463(10) 0.2884(9) 0.8073(7) 0.082(5) Uani 1 1 d . . . . .
H74A H 0.5712 0.3407 0.8000 0.098 Uiso 1 1 calc R U . . .
H74B H 0.5699 0.2599 0.7663 0.098 Uiso 1 1 calc R U . . .
C75 C 0.5872(12) 0.2518(10) 0.8686(8) 0.095(6) Uani 1 1 d . . . . .
H75A H 0.6636 0.2545 0.8619 0.114 Uiso 1 1 calc R U . . .
H75B H 0.5624 0.2814 0.9086 0.114 Uiso 1 1 calc R U . . .
C76 C 0.5572(14) 0.1723(11) 0.8832(9) 0.108(6) Uani 1 1 d . . . . .
H76A H 0.5822 0.1425 0.8434 0.130 Uiso 1 1 calc R U . . .
H76B H 0.4808 0.1694 0.8901 0.130 Uiso 1 1 calc R U . . .
C77 C 0.5994(16) 0.1364(15) 0.9456(12) 0.179(13) Uani 1 1 d . . . . .
H77A H 0.6718 0.1207 0.9315 0.215 Uiso 1 1 calc R U . . .
H77B H 0.6016 0.1763 0.9788 0.215 Uiso 1 1 calc R U . . .
C78 C 0.553(2) 0.081(2) 0.9760(15) 0.30(2) Uani 1 1 d . . . . .
H78A H 0.6040 0.0419 0.9846 0.451 Uiso 1 1 calc R U . . .
H78B H 0.5040 0.0613 0.9480 0.451 Uiso 1 1 calc R U . . .
H78C H 0.5165 0.0971 1.0190 0.451 Uiso 1 1 calc R U . . .
C79 C 0.2436(10) 0.1876(8) 0.8370(7) 0.073(5) Uani 1 1 d . . . . .
H79A H 0.3177 0.1732 0.8303 0.088 Uiso 1 1 calc R U . . .
H79B H 0.2105 0.1681 0.7991 0.088 Uiso 1 1 calc R U . . .
C80 C 0.1926(12) 0.1533(9) 0.9036(7) 0.084(5) Uani 1 1 d . . . . .
H80A H 0.2014 0.0980 0.9030 0.100 Uiso 1 1 calc R U . . .
H80B H 0.2279 0.1717 0.9410 0.100 Uiso 1 1 calc R U . . .
C81 C 0.0814(14) 0.1718(10) 0.9167(8) 0.104(7) Uani 1 1 d . . . . .
H81A H 0.0551 0.1527 0.9627 0.124 Uiso 1 1 calc R U . . .
H81B H 0.0734 0.2272 0.9161 0.124 Uiso 1 1 calc R U . . .
C82 C 0.0170(13) 0.1417(9) 0.8691(8) 0.090(5) Uani 1 1 d . . . . .
H82A H 0.0246 0.0863 0.8690 0.108 Uiso 1 1 calc R U . . .
H82B H 0.0412 0.1617 0.8230 0.108 Uiso 1 1 calc R U . . .
C83 C -0.0986(12) 0.1626(10) 0.8873(8) 0.107(6) Uani 1 1 d . . . . .
H83A H -0.1402 0.1357 0.8584 0.161 Uiso 1 1 calc R U . . .
H83B H -0.1081 0.2169 0.8803 0.161 Uiso 1 1 calc R U . . .
H83C H -0.1207 0.1485 0.9348 0.161 Uiso 1 1 calc R U . . .
C84 C 0.0569(8) 0.3086(7) 0.6881(6) 0.048(3) Uani 1 1 d . . . . .
H84A H 0.0917 0.2813 0.6491 0.058 Uiso 1 1 calc R U . . .
H84B H 0.0476 0.3618 0.6737 0.058 Uiso 1 1 calc R U . . .
C85 C -0.0458(9) 0.2739(8) 0.7125(6) 0.058(4) Uani 1 1 d . . . . .
H85A H -0.0356 0.2199 0.7237 0.070 Uiso 1 1 calc R U . . .
H85B H -0.0762 0.2984 0.7542 0.070 Uiso 1 1 calc R U . . .
C86 C -0.1187(10) 0.2817(9) 0.6609(7) 0.075(5) Uani 1 1 d . . . . .
H86A H -0.0910 0.2533 0.6207 0.091 Uiso 1 1 calc R U . . .
H86B H -0.1237 0.3353 0.6466 0.091 Uiso 1 1 calc R U . . .
C87 C -0.2254(10) 0.2533(10) 0.6870(8) 0.086(5) Uani 1 1 d . . . . .
H87A H -0.2518 0.2813 0.7278 0.104 Uiso 1 1 calc R U . . .
H87B H -0.2719 0.2647 0.6523 0.104 Uiso 1 1 calc R U . . .
C88 C -0.2307(11) 0.1708(10) 0.7047(9) 0.113(7) Uani 1 1 d . . . . .
H88A H -0.3007 0.1529 0.7018 0.170 Uiso 1 1 calc R U . . .
H88B H -0.2137 0.1620 0.7508 0.170 Uiso 1 1 calc R U . . .
H88C H -0.1812 0.1437 0.6730 0.170 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O6 2.003(7) . ?
Ru1 O1 2.007(8) . ?
Ru1 O2 2.009(8) 2_766 ?
Ru1 O7 2.028(7) 2_766 ?
Ru1 Ru1 2.281(2) 2_766 ?
Ru1 Cl1 2.554(3) . ?
Ru2 O12 1.997(8) 2_666 ?
Ru2 O11 1.999(7) . ?
Ru2 O16 2.000(7) . ?
Ru2 O17 2.011(7) 2_666 ?
Ru2 Ru2 2.278(2) 2_666 ?
Ru2 Cl1 2.569(3) . ?
O1 C1 1.271(12) . ?
O2 C1 1.268(13) . ?
O2 Ru1 2.009(8) 2_766 ?
O3 C8 1.08(3) . ?
O3 C4 1.36(2) . ?
O4 C13 1.354(19) . ?
O4 C5 1.47(3) . ?
O5 C18 0.97(3) . ?
O5 C6 1.49(4) . ?
O6 C23 1.268(11) . ?
O7 C23 1.275(13) . ?
O7 Ru1 2.029(7) 2_766 ?
O8 C26 1.359(14) . ?
O8 C30 1.437(13) . ?
O9 C27 1.363(13) . ?
O9 C35 1.457(17) . ?
O10 C28 1.378(13) . ?
O10 C40 1.385(14) . ?
O11 C45 1.271(14) . ?
O12 C45 1.269(13) . ?
O12 Ru2 1.997(8) 2_666 ?
O13 C48 1.395(13) . ?
O13 C52 1.422(14) . ?
O14 C49 1.339(14) . ?
O14 C57 1.421(16) . ?
O15 C50 1.374(14) . ?
O15 C62 1.420(13) . ?
O16 C67 1.288(12) . ?
O17 C67 1.271(13) . ?
O17 Ru2 2.011(7) 2_666 ?
O18 C70 1.377(15) . ?
O18 C74 1.379(14) . ?
O19 C71 1.363(14) . ?
O19 C79 1.382(14) . ?
O20 C72 1.360(13) . ?
O20 C84 1.410(14) . ?
C1 C2 1.462(16) . ?
C2 C3 1.360(18) . ?
C2 C7 1.370(18) . ?
C3 C4 1.41(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.24(3) . ?
C5 C6 1.39(3) . ?
C6 C7 1.38(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.49(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.49(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.52(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.40(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.18(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.43(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.54(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.18(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.96(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.81(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.58(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.44(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.474(15) . ?
C24 C25 1.391(15) . ?
C24 C29 1.406(14) . ?
C25 C26 1.359(15) . ?
C25 H25 0.9500 . ?
C26 C27 1.400(15) . ?
C27 C28 1.359(16) . ?
C28 C29 1.401(16) . ?
C29 H29 0.9500 . ?
C30 C31 1.494(17) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.45(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.59(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.53(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.44(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.49(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.57(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.57(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.554(17) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.50(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.53(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.23(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.460(16) . ?
C46 C47 1.393(15) . ?
C46 C51 1.403(15) . ?
C47 C48 1.400(16) . ?
C47 H47 0.9500 . ?
C48 C49 1.388(17) . ?
C49 C50 1.356(17) . ?
C50 C51 1.351(15) . ?
C51 H51 0.9500 . ?
C52 C53 1.501(16) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.527(17) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.476(16) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.490(18) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.56(2) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.63(3) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.48(3) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.42(4) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.493(16) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.501(19) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.554(17) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.549(19) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.480(15) . ?
C68 C69 1.373(16) . ?
C68 C73 1.401(15) . ?
C69 C70 1.372(15) . ?
C69 H69 0.9500 . ?
C70 C71 1.382(16) . ?
C71 C72 1.371(17) . ?
C72 C73 1.426(15) . ?
C73 H73 0.9500 . ?
C74 C75 1.518(19) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.48(2) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.54(2) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.26(3) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.522(16) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.48(2) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.46(2) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.550(19) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C85 1.501(14) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.487(17) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C87 1.512(16) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.498(19) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?

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
O6 Ru1 O1 89.7(3) . . ?
O6 Ru1 O2 89.6(3) . 2_766 ?
O1 Ru1 O2 178.2(3) . 2_766 ?
O6 Ru1 O7 178.6(3) . 2_766 ?
O1 Ru1 O7 90.3(3) . 2_766 ?
O2 Ru1 O7 90.3(3) 2_766 2_766 ?
O6 Ru1 Ru1 89.4(2) . 2_766 ?
O1 Ru1 Ru1 89.1(2) . 2_766 ?
O2 Ru1 Ru1 89.2(2) 2_766 2_766 ?
O7 Ru1 Ru1 89.3(2) 2_766 2_766 ?
O6 Ru1 Cl1 89.1(2) . . ?
O1 Ru1 Cl1 91.9(2) . . ?
O2 Ru1 Cl1 89.7(2) 2_766 . ?
O7 Ru1 Cl1 92.3(2) 2_766 . ?
Ru1 Ru1 Cl1 178.10(10) 2_766 . ?
O12 Ru2 O11 178.3(3) 2_666 . ?
O12 Ru2 O16 88.8(3) 2_666 . ?
O11 Ru2 O16 91.4(3) . . ?
O12 Ru2 O17 90.4(3) 2_666 2_666 ?
O11 Ru2 O17 89.4(3) . 2_666 ?
O16 Ru2 O17 178.4(3) . 2_666 ?
O12 Ru2 Ru2 89.2(2) 2_666 2_666 ?
O11 Ru2 Ru2 89.2(3) . 2_666 ?
O16 Ru2 Ru2 88.7(2) . 2_666 ?
O17 Ru2 Ru2 89.9(2) 2_666 2_666 ?
O12 Ru2 Cl1 90.8(3) 2_666 . ?
O11 Ru2 Cl1 90.8(3) . . ?
O16 Ru2 Cl1 85.2(2) . . ?
O17 Ru2 Cl1 96.2(2) 2_666 . ?
Ru2 Ru2 Cl1 173.96(9) 2_666 . ?
Ru1 Cl1 Ru2 121.87(13) . . ?
C1 O1 Ru1 119.7(8) . . ?
C1 O2 Ru1 119.6(8) . 2_766 ?
C8 O3 C4 132(2) . . ?
C13 O4 C5 119.1(14) . . ?
C18 O5 C6 97(3) . . ?
C23 O6 Ru1 120.0(7) . . ?
C23 O7 Ru1 118.6(6) . 2_766 ?
C26 O8 C30 116.7(9) . . ?
C27 O9 C35 116.3(11) . . ?
C28 O10 C40 117.9(10) . . ?
C45 O11 Ru2 119.8(8) . . ?
C45 O12 Ru2 119.9(8) . 2_666 ?
C48 O13 C52 119.0(10) . . ?
C49 O14 C57 113.8(12) . . ?
C50 O15 C62 118.9(10) . . ?
C67 O16 Ru2 120.6(8) . . ?
C67 O17 Ru2 119.3(7) . 2_666 ?
C70 O18 C74 117.6(10) . . ?
C71 O19 C79 113.8(9) . . ?
C72 O20 C84 119.6(9) . . ?
O2 C1 O1 122.2(11) . . ?
O2 C1 C2 120.3(11) . . ?
O1 C1 C2 117.4(11) . . ?
C3 C2 C7 119.6(15) . . ?
C3 C2 C1 120.2(14) . . ?
C7 C2 C1 119.9(14) . . ?
C2 C3 C4 123.2(17) . . ?
C2 C3 H3 118.4 . . ?
C4 C3 H3 118.4 . . ?
C5 C4 O3 117(2) . . ?
C5 C4 C3 118(2) . . ?
O3 C4 C3 124(2) . . ?
C4 C5 C6 119(2) . . ?
C4 C5 O4 130(3) . . ?
C6 C5 O4 111(3) . . ?
C7 C6 C5 126(2) . . ?
C7 C6 O5 114(3) . . ?
C5 C6 O5 119(3) . . ?
C2 C7 C6 113.4(19) . . ?
C2 C7 H7 123.3 . . ?
C6 C7 H7 123.3 . . ?
O3 C8 C9 124(2) . . ?
O3 C8 H8A 106.4 . . ?
C9 C8 H8A 106.4 . . ?
O3 C8 H8B 106.4 . . ?
C9 C8 H8B 106.4 . . ?
H8A C8 H8B 106.5 . . ?
C8 C9 C10 119.7(18) . . ?
C8 C9 H9A 107.4 . . ?
C10 C9 H9A 107.4 . . ?
C8 C9 H9B 107.4 . . ?
C10 C9 H9B 107.4 . . ?
H9A C9 H9B 106.9 . . ?
C9 C10 C11 115.8(18) . . ?
C9 C10 H10A 108.3 . . ?
C11 C10 H10A 108.3 . . ?
C9 C10 H10B 108.3 . . ?
C11 C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
C12 C11 C10 115(2) . . ?
C12 C11 H11A 108.5 . . ?
C10 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
C10 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 O4 129(3) . . ?
C14 C13 H13A 105.0 . . ?
O4 C13 H13A 105.0 . . ?
C14 C13 H13B 105.0 . . ?
O4 C13 H13B 105.0 . . ?
H13A C13 H13B 105.9 . . ?
C13 C14 C15 137(3) . . ?
C13 C14 H14A 102.8 . . ?
C15 C14 H14A 102.8 . . ?
C13 C14 H14B 102.8 . . ?
C15 C14 H14B 102.8 . . ?
H14A C14 H14B 105.0 . . ?
C14 C15 C16 155(4) . . ?
C14 C15 H15A 97.8 . . ?
C16 C15 H15A 97.8 . . ?
C14 C15 H15B 97.8 . . ?
C16 C15 H15B 97.8 . . ?
H15A C15 H15B 103.7 . . ?
C17 C16 C15 127(4) . . ?
C17 C16 H16A 105.6 . . ?
C15 C16 H16A 105.6 . . ?
C17 C16 H16B 105.6 . . ?
C15 C16 H16B 105.6 . . ?
H16A C16 H16B 106.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O5 C18 C19 131(3) . . ?
O5 C18 H18A 104.6 . . ?
C19 C18 H18A 104.6 . . ?
O5 C18 H18B 104.6 . . ?
C19 C18 H18B 104.6 . . ?
H18A C18 H18B 105.7 . . ?
C20 C19 C18 90(3) . . ?
C20 C19 H19A 113.6 . . ?
C18 C19 H19A 113.6 . . ?
C20 C19 H19B 113.6 . . ?
C18 C19 H19B 113.6 . . ?
H19A C19 H19B 110.9 . . ?
C21 C20 C19 112(3) . . ?
C21 C20 H20A 109.2 . . ?
C19 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C22 C21 C20 119(2) . . ?
C22 C21 H21A 107.6 . . ?
C20 C21 H21A 107.6 . . ?
C22 C21 H21B 107.6 . . ?
C20 C21 H21B 107.6 . . ?
H21A C21 H21B 107.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O6 C23 O7 122.8(10) . . ?
O6 C23 C24 117.0(11) . . ?
O7 C23 C24 120.2(9) . . ?
C25 C24 C29 122.1(11) . . ?
C25 C24 C23 119.0(10) . . ?
C29 C24 C23 118.8(12) . . ?
C26 C25 C24 120.1(11) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 O8 124.9(11) . . ?
C25 C26 C27 119.3(13) . . ?
O8 C26 C27 115.7(11) . . ?
C28 C27 O9 120.7(11) . . ?
C28 C27 C26 120.3(12) . . ?
O9 C27 C26 118.7(12) . . ?
C27 C28 O10 115.5(12) . . ?
C27 C28 C29 122.6(11) . . ?
O10 C28 C29 122.0(12) . . ?
C28 C29 C24 115.5(12) . . ?
C28 C29 H29 122.2 . . ?
C24 C29 H29 122.2 . . ?
O8 C30 C31 108.7(10) . . ?
O8 C30 H30A 109.9 . . ?
C31 C30 H30A 109.9 . . ?
O8 C30 H30B 109.9 . . ?
C31 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
C32 C31 C30 111.8(15) . . ?
C32 C31 H31A 109.3 . . ?
C30 C31 H31A 109.3 . . ?
C32 C31 H31B 109.3 . . ?
C30 C31 H31B 109.3 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 C33 111.6(16) . . ?
C31 C32 H32A 109.3 . . ?
C33 C32 H32A 109.3 . . ?
C31 C32 H32B 109.3 . . ?
C33 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
C34 C33 C32 112.2(17) . . ?
C34 C33 H33A 109.2 . . ?
C32 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
C32 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 O9 110.1(14) . . ?
C36 C35 H35A 109.6 . . ?
O9 C35 H35A 109.6 . . ?
C36 C35 H35B 109.6 . . ?
O9 C35 H35B 109.6 . . ?
H35A C35 H35B 108.2 . . ?
C35 C36 C37 112.3(16) . . ?
C35 C36 H36A 109.1 . . ?
C37 C36 H36A 109.1 . . ?
C35 C36 H36B 109.1 . . ?
C37 C36 H36B 109.1 . . ?
H36A C36 H36B 107.9 . . ?
C36 C37 C38 110.3(17) . . ?
C36 C37 H37A 109.6 . . ?
C38 C37 H37A 109.6 . . ?
C36 C37 H37B 109.6 . . ?
C38 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
C37 C38 C39 106.7(17) . . ?
C37 C38 H38A 110.4 . . ?
C39 C38 H38A 110.4 . . ?
C37 C38 H38B 110.4 . . ?
C39 C38 H38B 110.4 . . ?
H38A C38 H38B 108.6 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O10 C40 C41 106.6(11) . . ?
O10 C40 H40A 110.4 . . ?
C41 C40 H40A 110.4 . . ?
O10 C40 H40B 110.4 . . ?
C41 C40 H40B 110.4 . . ?
H40A C40 H40B 108.6 . . ?
C42 C41 C40 113.4(17) . . ?
C42 C41 H41A 108.9 . . ?
C40 C41 H41A 108.9 . . ?
C42 C41 H41B 108.9 . . ?
C40 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
C41 C42 C43 109.2(18) . . ?
C41 C42 H42A 109.8 . . ?
C43 C42 H42A 109.8 . . ?
C41 C42 H42B 109.8 . . ?
C43 C42 H42B 109.8 . . ?
H42A C42 H42B 108.3 . . ?
C44 C43 C42 121(2) . . ?
C44 C43 H43A 107.2 . . ?
C42 C43 H43A 107.2 . . ?
C44 C43 H43B 107.2 . . ?
C42 C43 H43B 107.2 . . ?
H43A C43 H43B 106.8 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O12 C45 O11 121.9(11) . . ?
O12 C45 C46 118.5(13) . . ?
O11 C45 C46 119.5(12) . . ?
C47 C46 C51 120.5(11) . . ?
C47 C46 C45 120.3(12) . . ?
C51 C46 C45 119.2(11) . . ?
C46 C47 C48 116.1(12) . . ?
C46 C47 H47 121.9 . . ?
C48 C47 H47 121.9 . . ?
C49 C48 O13 116.6(12) . . ?
C49 C48 C47 123.4(12) . . ?
O13 C48 C47 119.9(12) . . ?
O14 C49 C50 124.6(14) . . ?
O14 C49 C48 117.6(13) . . ?
C50 C49 C48 117.5(13) . . ?
C51 C50 C49 122.4(13) . . ?
C51 C50 O15 123.7(12) . . ?
C49 C50 O15 113.9(12) . . ?
C50 C51 C46 120.0(12) . . ?
C50 C51 H51 120.0 . . ?
C46 C51 H51 120.0 . . ?
O13 C52 C53 108.2(11) . . ?
O13 C52 H52A 110.1 . . ?
C53 C52 H52A 110.1 . . ?
O13 C52 H52B 110.1 . . ?
C53 C52 H52B 110.1 . . ?
H52A C52 H52B 108.4 . . ?
C52 C53 C54 115.0(12) . . ?
C52 C53 H53A 108.5 . . ?
C54 C53 H53A 108.5 . . ?
C52 C53 H53B 108.5 . . ?
C54 C53 H53B 108.5 . . ?
H53A C53 H53B 107.5 . . ?
C55 C54 C53 114.5(12) . . ?
C55 C54 H54A 108.6 . . ?
C53 C54 H54A 108.6 . . ?
C55 C54 H54B 108.6 . . ?
C53 C54 H54B 108.6 . . ?
H54A C54 H54B 107.6 . . ?
C54 C55 C56 113.5(13) . . ?
C54 C55 H55A 108.9 . . ?
C56 C55 H55A 108.9 . . ?
C54 C55 H55B 108.9 . . ?
C56 C55 H55B 108.9 . . ?
H55A C55 H55B 107.7 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O14 C57 C58 106.9(15) . . ?
O14 C57 H57A 110.4 . . ?
C58 C57 H57A 110.4 . . ?
O14 C57 H57B 110.4 . . ?
C58 C57 H57B 110.4 . . ?
H57A C57 H57B 108.6 . . ?
C57 C58 C59 109.9(16) . . ?
C57 C58 H58A 109.7 . . ?
C59 C58 H58A 109.7 . . ?
C57 C58 H58B 109.7 . . ?
C59 C58 H58B 109.7 . . ?
H58A C58 H58B 108.2 . . ?
C60 C59 C58 124(3) . . ?
C60 C59 H59A 106.4 . . ?
C58 C59 H59A 106.4 . . ?
C60 C59 H59B 106.4 . . ?
C58 C59 H59B 106.4 . . ?
H59A C59 H59B 106.5 . . ?
C61 C60 C59 103(3) . . ?
C61 C60 H60A 111.1 . . ?
C59 C60 H60A 111.1 . . ?
C61 C60 H60B 111.1 . . ?
C59 C60 H60B 111.1 . . ?
H60A C60 H60B 109.1 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O15 C62 C63 108.4(11) . . ?
O15 C62 H62A 110.0 . . ?
C63 C62 H62A 110.0 . . ?
O15 C62 H62B 110.0 . . ?
C63 C62 H62B 110.0 . . ?
H62A C62 H62B 108.4 . . ?
C62 C63 C64 112.7(12) . . ?
C62 C63 H63A 109.1 . . ?
C64 C63 H63A 109.1 . . ?
C62 C63 H63B 109.1 . . ?
C64 C63 H63B 109.1 . . ?
H63A C63 H63B 107.8 . . ?
C63 C64 C65 110.7(13) . . ?
C63 C64 H64A 109.5 . . ?
C65 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C65 C64 H64B 109.5 . . ?
H64A C64 H64B 108.1 . . ?
C66 C65 C64 112.3(13) . . ?
C66 C65 H65A 109.1 . . ?
C64 C65 H65A 109.1 . . ?
C66 C65 H65B 109.1 . . ?
C64 C65 H65B 109.1 . . ?
H65A C65 H65B 107.9 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O17 C67 O16 121.3(11) . . ?
O17 C67 C68 121.8(11) . . ?
O16 C67 C68 116.9(12) . . ?
C69 C68 C73 123.2(11) . . ?
C69 C68 C67 120.7(11) . . ?
C73 C68 C67 116.1(12) . . ?
C70 C69 C68 118.5(12) . . ?
C70 C69 H69 120.8 . . ?
C68 C69 H69 120.8 . . ?
C69 C70 O18 123.1(12) . . ?
C69 C70 C71 120.9(14) . . ?
O18 C70 C71 115.7(12) . . ?
O19 C71 C72 118.0(11) . . ?
O19 C71 C70 121.5(13) . . ?
C72 C71 C70 120.4(13) . . ?
O20 C72 C71 117.7(11) . . ?
O20 C72 C73 121.8(12) . . ?
C71 C72 C73 120.5(11) . . ?
C68 C73 C72 116.1(12) . . ?
C68 C73 H73 122.0 . . ?
C72 C73 H73 122.0 . . ?
O18 C74 C75 106.7(11) . . ?
O18 C74 H74A 110.4 . . ?
C75 C74 H74A 110.4 . . ?
O18 C74 H74B 110.4 . . ?
C75 C74 H74B 110.4 . . ?
H74A C74 H74B 108.6 . . ?
C76 C75 C74 115.1(16) . . ?
C76 C75 H75A 108.5 . . ?
C74 C75 H75A 108.5 . . ?
C76 C75 H75B 108.5 . . ?
C74 C75 H75B 108.5 . . ?
H75A C75 H75B 107.5 . . ?
C75 C76 C77 114.2(19) . . ?
C75 C76 H76A 108.7 . . ?
C77 C76 H76A 108.7 . . ?
C75 C76 H76B 108.7 . . ?
C77 C76 H76B 108.7 . . ?
H76A C76 H76B 107.6 . . ?
C78 C77 C76 119(3) . . ?
C78 C77 H77A 107.5 . . ?
C76 C77 H77A 107.5 . . ?
C78 C77 H77B 107.5 . . ?
C76 C77 H77B 107.5 . . ?
H77A C77 H77B 107.0 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O19 C79 C80 110.1(11) . . ?
O19 C79 H79A 109.6 . . ?
C80 C79 H79A 109.6 . . ?
O19 C79 H79B 109.6 . . ?
C80 C79 H79B 109.6 . . ?
H79A C79 H79B 108.2 . . ?
C81 C80 C79 112.7(14) . . ?
C81 C80 H80A 109.0 . . ?
C79 C80 H80A 109.0 . . ?
C81 C80 H80B 109.0 . . ?
C79 C80 H80B 109.0 . . ?
H80A C80 H80B 107.8 . . ?
C82 C81 C80 115.5(14) . . ?
C82 C81 H81A 108.4 . . ?
C80 C81 H81A 108.4 . . ?
C82 C81 H81B 108.4 . . ?
C80 C81 H81B 108.4 . . ?
H81A C81 H81B 107.5 . . ?
C81 C82 C83 112.0(14) . . ?
C81 C82 H82A 109.2 . . ?
C83 C82 H82A 109.2 . . ?
C81 C82 H82B 109.2 . . ?
C83 C82 H82B 109.2 . . ?
H82A C82 H82B 107.9 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O20 C84 C85 107.4(10) . . ?
O20 C84 H84A 110.2 . . ?
C85 C84 H84A 110.2 . . ?
O20 C84 H84B 110.2 . . ?
C85 C84 H84B 110.2 . . ?
H84A C84 H84B 108.5 . . ?
C86 C85 C84 111.9(11) . . ?
C86 C85 H85A 109.2 . . ?
C84 C85 H85A 109.2 . . ?
C86 C85 H85B 109.2 . . ?
C84 C85 H85B 109.2 . . ?
H85A C85 H85B 107.9 . . ?
C85 C86 C87 112.4(12) . . ?
C85 C86 H86A 109.1 . . ?
C87 C86 H86A 109.1 . . ?
C85 C86 H86B 109.1 . . ?
C87 C86 H86B 109.1 . . ?
H86A C86 H86B 107.9 . . ?
C88 C87 C86 114.9(13) . . ?
C88 C87 H87A 108.6 . . ?
C86 C87 H87A 108.6 . . ?
C88 C87 H87B 108.6 . . ?
C86 C87 H87B 108.6 . . ?
H87A C87 H87B 107.5 . . ?
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 . . ?

_refine_diff_density_max         1.152
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.109

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ru3C6Clm_0m
_database_code_depnum_ccdc_archive 'CCDC 1843349'
_audit_update_record             
;
2018-11-09 deposited with the CCDC.
2018-11-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
#--------------------------------------------------------------------- 
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C208 H352 Cl2 O44 Ru4'
_chemical_formula_weight         4032.05

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.891(3)
_cell_length_b                   16.458(3)
_cell_length_c                   21.442(3)
_cell_angle_alpha                95.436(2)
_cell_angle_beta                 100.385(2)
_cell_angle_gamma                93.743(2)
_cell_volume                     5471.6(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    2849
_cell_measurement_theta_min      2.4201
_cell_measurement_theta_max      20.3099

_exptl_crystal_description       needle
_exptl_crystal_colour            reddish-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_F_000             2162
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.690
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.365
_shelx_estimated_absorpt_T_min   0.787
_shelx_estimated_absorpt_T_max   0.964
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3660
_diffrn_reflns_number            34015
_diffrn_reflns_av_unetI/netI     0.1455
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.475
_diffrn_reflns_theta_max         28.511
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             25202
_reflns_number_gt                12494
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1190P)²+5.7502P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         25202
_refine_ls_number_parameters     1139
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.1825
_refine_ls_R_factor_gt           0.0892
_refine_ls_wR_factor_ref         0.2654
_refine_ls_wR_factor_gt          0.2084
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.083
_refine_ls_shift/su_mean         0.001

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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 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 . ?

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
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 . . ?

_refine_diff_density_max         0.945
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.111

