# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 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_1
_database_code_depnum_ccdc_archive 'CCDC 1545197'
_audit_update_record             
;
2018-01-15 deposited with the CCDC.
2018-01-15 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            'C42 H32 N2 O12 Ru2'
_chemical_formula_weight         958.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.0471(6)
_cell_length_b                   12.5948(9)
_cell_length_c                   18.3765(12)
_cell_angle_alpha                102.293(2)
_cell_angle_beta                 90.060(2)
_cell_angle_gamma                102.350(2)
_cell_volume                     1996.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    30657
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      26.43

_exptl_crystal_description       clock
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_F_000             964
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.823
_shelx_estimated_absorpt_T_min   0.873
_shelx_estimated_absorpt_T_max   0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6476
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61337
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.238
_diffrn_reflns_theta_max         26.477
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8219
_reflns_number_gt                6877
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.0223P)²+5.3479P] 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         8219
_refine_ls_number_parameters     523
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0823
_refine_ls_wR_factor_gt          0.0743
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.003
_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 0.80241(3) 1.03625(2) 0.29113(2) 0.01822(7) Uani 1 1 d . . . . .
Ru2 Ru 0.51862(3) 0.90708(2) 0.27085(2) 0.01951(7) Uani 1 1 d . . . . .
O1 O 1.0941(3) 0.9022(2) 0.31052(13) 0.0296(5) Uani 1 1 d . . . . .
O2 O 1.0821(5) 0.4308(3) 0.44176(19) 0.0702(11) Uani 1 1 d . . . . .
O3 O 0.8623(7) 0.3569(3) 0.3872(2) 0.114(2) Uani 1 1 d . . . . .
O4 O 0.6642(3) 1.02846(18) 0.10515(12) 0.0273(5) Uani 1 1 d . . . . .
O5 O 0.3382(5) 0.5864(3) -0.17672(18) 0.0783(13) Uani 1 1 d . . . . .
O6 O 0.3312(5) 0.4751(2) -0.10417(19) 0.0749(12) Uani 1 1 d . . . . .
O7 O 1.1403(3) 1.1495(2) 0.29542(15) 0.0397(6) Uani 1 1 d . . . . .
O8 O 0.7018(4) 1.2258(2) 0.24033(17) 0.0588(10) Uani 1 1 d . . . . .
O9 O 0.7545(3) 1.1449(2) 0.45151(14) 0.0402(6) Uani 1 1 d . . . . .
O10 O 0.3478(3) 1.0462(3) 0.19544(16) 0.0457(7) Uani 1 1 d . . . . .
O11 O 0.3895(3) 0.9729(2) 0.42483(14) 0.0385(6) Uani 1 1 d . . . . .
O12 O 0.2988(3) 0.6837(2) 0.22105(16) 0.0489(7) Uani 1 1 d . . . . .
C1 C 0.9702(5) 0.5371(3) 0.3788(2) 0.0399(10) Uani 1 1 d . . . . .
C2 C 1.0830(5) 0.6290(3) 0.4053(2) 0.0363(9) Uani 1 1 d . . . . .
H2A H 1.1601 0.6266 0.4397 0.044 Uiso 1 1 calc R U . . .
C3 C 1.0819(4) 0.7249(3) 0.38098(19) 0.0290(7) Uani 1 1 d . . . . .
H3 H 1.1595 0.7895 0.3984 0.035 Uiso 1 1 calc R U . . .
C4 C 0.9673(4) 0.7279(3) 0.33066(17) 0.0223(6) Uani 1 1 d . . . . .
C5 C 0.8543(4) 0.6338(3) 0.30481(19) 0.0307(8) Uani 1 1 d . . . . .
H5 H 0.7757 0.6359 0.2711 0.037 Uiso 1 1 calc R U . . .
C6 C 0.8563(5) 0.5365(3) 0.3284(2) 0.0416(10) Uani 1 1 d . . . . .
H6 H 0.7809 0.4707 0.3102 0.050 Uiso 1 1 calc R U . . .
C7 C 0.9746(3) 0.8364(3) 0.30768(16) 0.0207(6) Uani 1 1 d . . . . .
C8 C 0.8289(3) 0.8603(2) 0.27986(16) 0.0175(6) Uani 1 1 d . . . . .
C9 C 0.6967(3) 0.8631(2) 0.32097(16) 0.0186(6) Uani 1 1 d . . . . .
C10 C 0.6952(4) 0.8364(3) 0.39638(17) 0.0215(6) Uani 1 1 d . . . . .
C11 C 0.8129(4) 0.8826(3) 0.45068(17) 0.0249(7) Uani 1 1 d . . . . .
H11 H 0.8954 0.9383 0.4417 0.030 Uiso 1 1 calc R U . . .
C12 C 0.8104(4) 0.8477(3) 0.51781(19) 0.0352(8) Uani 1 1 d . . . . .
H12 H 0.8905 0.8805 0.5545 0.042 Uiso 1 1 calc R U . . .
C13 C 0.6922(5) 0.7657(4) 0.5314(2) 0.0418(10) Uani 1 1 d . . . . .
H13 H 0.6924 0.7404 0.5765 0.050 Uiso 1 1 calc R U . . .
C14 C 0.5739(5) 0.7209(4) 0.4788(2) 0.0428(10) Uani 1 1 d . . . . .
H14 H 0.4914 0.6655 0.4883 0.051 Uiso 1 1 calc R U . . .
C15 C 0.5746(4) 0.7563(3) 0.41226(19) 0.0318(8) Uani 1 1 d . . . . .
H15 H 0.4917 0.7255 0.3769 0.038 Uiso 1 1 calc R U . . .
C16 C 0.4377(4) 0.6619(3) -0.05673(18) 0.0284(7) Uani 1 1 d . . . . .
C17 C 0.4806(4) 0.7666(3) -0.07193(18) 0.0280(7) Uani 1 1 d . . . . .
H17 H 0.4626 0.7783 -0.1203 0.034 Uiso 1 1 calc R U . . .
C18 C 0.5501(4) 0.8537(3) -0.01536(17) 0.0240(7) Uani 1 1 d . . . . .
H18 H 0.5792 0.9266 -0.0245 0.029 Uiso 1 1 calc R U . . .
C19 C 0.5781(3) 0.8357(3) 0.05562(16) 0.0200(6) Uani 1 1 d . . . . .
C20 C 0.5361(4) 0.7286(3) 0.06843(18) 0.0272(7) Uani 1 1 d . . . . .
H20 H 0.5575 0.7157 0.1160 0.033 Uiso 1 1 calc R U . . .
C21 C 0.4634(4) 0.6407(3) 0.01265(19) 0.0313(8) Uani 1 1 d . . . . .
H21 H 0.4320 0.5678 0.0216 0.038 Uiso 1 1 calc R U . . .
C22 C 0.6467(3) 0.9346(3) 0.11653(16) 0.0197(6) Uani 1 1 d . . . . .
C23 C 0.6807(3) 0.9112(2) 0.19033(16) 0.0184(6) Uani 1 1 d . . . . .
C24 C 0.8186(3) 0.8832(2) 0.20493(16) 0.0179(6) Uani 1 1 d . . . . .
C25 C 0.9384(3) 0.8716(3) 0.14993(17) 0.0218(6) Uani 1 1 d . . . . .
C26 C 0.9919(4) 0.7740(3) 0.13399(19) 0.0312(8) Uani 1 1 d . . . . .
H26 H 0.9543 0.7160 0.1592 0.037 Uiso 1 1 calc R U . . .
C27 C 1.1008(5) 0.7613(4) 0.0810(2) 0.0431(10) Uani 1 1 d . . . . .
H27 H 1.1389 0.6953 0.0710 0.052 Uiso 1 1 calc R U . . .
C28 C 1.1537(4) 0.8446(4) 0.0429(2) 0.0443(10) Uani 1 1 d . . . . .
H28 H 1.2266 0.8351 0.0063 0.053 Uiso 1 1 calc R U . . .
C29 C 1.1006(4) 0.9413(4) 0.0583(2) 0.0376(9) Uani 1 1 d . . . . .
H29 H 1.1371 0.9985 0.0322 0.045 Uiso 1 1 calc R U . . .
C30 C 0.9940(4) 0.9555(3) 0.11174(18) 0.0288(7) Uani 1 1 d . . . . .
H30 H 0.9586 1.0227 0.1224 0.035 Uiso 1 1 calc R U . . .
C31 C 1.0172(4) 1.1040(3) 0.29287(17) 0.0267(7) Uani 1 1 d . . . . .
C32 C 0.7415(5) 1.1549(3) 0.2580(2) 0.0355(8) Uani 1 1 d . . . . .
C33 C 0.7754(4) 1.1069(3) 0.39196(18) 0.0249(7) Uani 1 1 d . . . . .
C34 C 0.4042(4) 0.9924(3) 0.22380(19) 0.0303(8) Uani 1 1 d . . . . .
C35 C 0.4310(4) 0.9469(3) 0.36709(19) 0.0274(7) Uani 1 1 d . . . . .
C36 C 0.3798(4) 0.7685(3) 0.23978(19) 0.0309(8) Uani 1 1 d . . . . .
C37 C 0.3958(14) 0.4517(10) 0.3129(7) 0.189(6) Uani 1 1 d D . . . .
H37A H 0.3798 0.4895 0.3637 0.284 Uiso 1 1 calc R U . . .
H37B H 0.4404 0.3879 0.3147 0.284 Uiso 1 1 calc R U . . .
H37C H 0.4646 0.5037 0.2889 0.284 Uiso 1 1 calc R U . . .
C38 C 0.2447(14) 0.4114(7) 0.2685(7) 0.331(16) Uani 1 1 d D . . . .
H38A H 0.1761 0.3614 0.2949 0.397 Uiso 1 1 calc R U . . .
H38B H 0.2001 0.4768 0.2692 0.397 Uiso 1 1 calc R U . . .
C39 C 0.2458(11) 0.3530(8) 0.1914(6) 0.186(6) Uani 1 1 d D . . . .
H39A H 0.3012 0.2933 0.1917 0.223 Uiso 1 1 calc R U . . .
H39B H 0.3093 0.4064 0.1655 0.223 Uiso 1 1 calc R U . . .
C40 C 0.1004(9) 0.2982(7) 0.1401(5) 0.120(3) Uani 1 1 d D . . . .
H40A H 0.1301 0.2562 0.0925 0.144 Uiso 1 1 calc R U . . .
H40B H 0.0340 0.2438 0.1642 0.144 Uiso 1 1 calc R U . . .
C41 C 0.0122(12) 0.3770(9) 0.1232(6) 0.207(7) Uani 1 1 d D . . . .
H41A H -0.0104 0.4261 0.1696 0.248 Uiso 1 1 calc R U . . .
H41B H -0.0842 0.3367 0.0954 0.248 Uiso 1 1 calc R U . . .
C42 C 0.1133(16) 0.4426(8) 0.0766(5) 0.191(7) Uani 1 1 d D . . . .
H42A H 0.0629 0.4975 0.0628 0.287 Uiso 1 1 calc R U . . .
H42B H 0.2083 0.4810 0.1051 0.287 Uiso 1 1 calc R U . . .
H42C H 0.1349 0.3922 0.0314 0.287 Uiso 1 1 calc R U . . .
N1 N 0.9717(6) 0.4335(3) 0.4042(2) 0.0615(12) Uani 1 1 d . . . . .
N2 N 0.3623(4) 0.5675(3) -0.11663(18) 0.0428(8) Uani 1 1 d . . . . .


_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 C32 1.910(4) . ?
Ru1 C33 1.917(3) . ?
Ru1 C31 1.946(4) . ?
Ru1 C8 2.246(3) . ?
Ru1 C24 2.252(3) . ?
Ru1 C23 2.266(3) . ?
Ru1 C9 2.363(3) . ?
Ru1 Ru2 2.7076(4) . ?
Ru2 C36 1.894(4) . ?
Ru2 C35 1.950(3) . ?
Ru2 C34 1.961(4) . ?
Ru2 C9 2.085(3) . ?
Ru2 C23 2.085(3) . ?
O1 C7 1.206(4) . ?
O2 N1 1.224(6) . ?
O3 N1 1.212(6) . ?
O4 C22 1.221(4) . ?
O5 N2 1.207(4) . ?
O6 N2 1.207(4) . ?
O7 C31 1.134(4) . ?
O8 C32 1.136(4) . ?
O9 C33 1.131(4) . ?
O10 C34 1.135(4) . ?
O11 C35 1.131(4) . ?
O12 C36 1.142(5) . ?
C1 C2 1.368(6) . ?
C1 C6 1.383(6) . ?
C1 N1 1.479(5) . ?
C2 C3 1.376(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.401(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(5) . ?
C4 C7 1.503(4) . ?
C5 C6 1.388(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.524(4) . ?
C8 C9 1.418(4) . ?
C9 C10 1.494(4) . ?
C10 C15 1.395(5) . ?
C10 C11 1.398(4) . ?
C11 C12 1.393(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.380(5) . ?
C16 C21 1.387(5) . ?
C16 N2 1.478(4) . ?
C17 C18 1.378(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.403(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(4) . ?
C19 C22 1.505(4) . ?
C20 C21 1.383(5) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.493(4) . ?
C23 C24 1.408(4) . ?
C24 C25 1.491(4) . ?
C25 C26 1.390(5) . ?
C25 C30 1.397(5) . ?
C26 C27 1.396(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.377(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C37 C38 1.523(9) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.452(9) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.558(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.479(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.494(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 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
C32 Ru1 C33 89.32(14) . . ?
C32 Ru1 C31 93.63(16) . . ?
C33 Ru1 C31 95.05(14) . . ?
C32 Ru1 C8 154.66(13) . . ?
C33 Ru1 C8 112.70(12) . . ?
C31 Ru1 C8 96.58(13) . . ?
C32 Ru1 C24 117.97(13) . . ?
C33 Ru1 C24 150.43(12) . . ?
C31 Ru1 C24 94.33(12) . . ?
C8 Ru1 C24 38.22(10) . . ?
C32 Ru1 C23 90.87(13) . . ?
C33 Ru1 C23 142.85(13) . . ?
C31 Ru1 C23 122.00(12) . . ?
C8 Ru1 C23 64.08(10) . . ?
C24 Ru1 C23 36.33(10) . . ?
C32 Ru1 C9 140.31(15) . . ?
C33 Ru1 C9 88.28(12) . . ?
C31 Ru1 C9 126.04(12) . . ?
C8 Ru1 C9 35.71(10) . . ?
C24 Ru1 C9 63.71(10) . . ?
C23 Ru1 C9 68.57(10) . . ?
C32 Ru1 Ru2 92.81(12) . . ?
C33 Ru1 Ru2 94.31(10) . . ?
C31 Ru1 Ru2 168.69(10) . . ?
C8 Ru1 Ru2 73.90(8) . . ?
C24 Ru1 Ru2 74.43(8) . . ?
C23 Ru1 Ru2 48.57(8) . . ?
C9 Ru1 Ru2 47.96(7) . . ?
C36 Ru2 C35 95.15(15) . . ?
C36 Ru2 C34 95.76(15) . . ?
C35 Ru2 C34 92.81(14) . . ?
C36 Ru2 C9 102.48(13) . . ?
C35 Ru2 C9 91.19(13) . . ?
C34 Ru2 C9 160.89(14) . . ?
C36 Ru2 C23 105.74(13) . . ?
C35 Ru2 C23 157.89(13) . . ?
C34 Ru2 C23 92.24(13) . . ?
C9 Ru2 C23 77.47(12) . . ?
C36 Ru2 Ru1 152.38(11) . . ?
C35 Ru2 Ru1 103.31(10) . . ?
C34 Ru2 Ru1 103.57(11) . . ?
C9 Ru2 Ru1 57.35(8) . . ?
C23 Ru2 Ru1 54.59(8) . . ?
C2 C1 C6 122.8(3) . . ?
C2 C1 N1 118.6(4) . . ?
C6 C1 N1 118.6(4) . . ?
C1 C2 C3 118.4(3) . . ?
C1 C2 H2A 120.8 . . ?
C3 C2 H2A 120.8 . . ?
C2 C3 C4 120.5(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 C7 123.2(3) . . ?
C3 C4 C7 116.8(3) . . ?
C4 C5 C6 119.6(3) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 118.7(4) . . ?
C1 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
O1 C7 C4 120.3(3) . . ?
O1 C7 C8 121.2(3) . . ?
C4 C7 C8 118.6(3) . . ?
C9 C8 C7 125.2(3) . . ?
C9 C8 Ru1 76.67(17) . . ?
C7 C8 Ru1 120.6(2) . . ?
C8 C9 C10 118.5(3) . . ?
C8 C9 Ru2 116.6(2) . . ?
C10 C9 Ru2 124.9(2) . . ?
C8 C9 Ru1 67.62(16) . . ?
C10 C9 Ru1 126.8(2) . . ?
Ru2 C9 Ru1 74.70(9) . . ?
C15 C10 C11 117.9(3) . . ?
C15 C10 C9 118.6(3) . . ?
C11 C10 C9 123.4(3) . . ?
C12 C11 C10 120.7(3) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 119.5(3) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 120.4(4) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C10 121.1(3) . . ?
C14 C15 H15 119.4 . . ?
C10 C15 H15 119.4 . . ?
C17 C16 C21 122.8(3) . . ?
C17 C16 N2 119.2(3) . . ?
C21 C16 N2 118.0(3) . . ?
C18 C17 C16 118.4(3) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
C17 C18 C19 120.5(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 119.4(3) . . ?
C20 C19 C22 122.1(3) . . ?
C18 C19 C22 118.4(3) . . ?
C21 C20 C19 120.7(3) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C16 118.1(3) . . ?
C20 C21 H21 121.0 . . ?
C16 C21 H21 121.0 . . ?
O4 C22 C23 123.5(3) . . ?
O4 C22 C19 119.8(3) . . ?
C23 C22 C19 116.7(3) . . ?
C24 C23 C22 120.6(3) . . ?
C24 C23 Ru2 118.4(2) . . ?
C22 C23 Ru2 120.8(2) . . ?
C24 C23 Ru1 71.28(17) . . ?
C22 C23 Ru1 126.5(2) . . ?
Ru2 C23 Ru1 76.84(9) . . ?
C23 C24 C25 124.4(3) . . ?
C23 C24 Ru1 72.40(17) . . ?
C25 C24 Ru1 127.2(2) . . ?
C26 C25 C30 119.1(3) . . ?
C26 C25 C24 119.7(3) . . ?
C30 C25 C24 121.2(3) . . ?
C25 C26 C27 120.0(3) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 120.3(4) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C27 119.9(3) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.2(4) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C25 120.4(3) . . ?
C29 C30 H30 119.8 . . ?
C25 C30 H30 119.8 . . ?
O7 C31 Ru1 175.8(3) . . ?
O8 C32 Ru1 177.5(4) . . ?
O9 C33 Ru1 177.1(3) . . ?
O10 C34 Ru2 175.0(3) . . ?
O11 C35 Ru2 175.5(3) . . ?
O12 C36 Ru2 178.4(3) . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C37 117.5(9) . . ?
C39 C38 H38A 107.9 . . ?
C37 C38 H38A 107.9 . . ?
C39 C38 H38B 107.9 . . ?
C37 C38 H38B 107.9 . . ?
H38A C38 H38B 107.2 . . ?
C38 C39 C40 124.1(9) . . ?
C38 C39 H39A 106.3 . . ?
C40 C39 H39A 106.3 . . ?
C38 C39 H39B 106.3 . . ?
C40 C39 H39B 106.3 . . ?
H39A C39 H39B 106.4 . . ?
C41 C40 C39 114.9(8) . . ?
C41 C40 H40A 108.5 . . ?
C39 C40 H40A 108.5 . . ?
C41 C40 H40B 108.5 . . ?
C39 C40 H40B 108.5 . . ?
H40A C40 H40B 107.5 . . ?
C40 C41 C42 104.1(9) . . ?
C40 C41 H41A 110.9 . . ?
C42 C41 H41A 110.9 . . ?
C40 C41 H41B 110.9 . . ?
C42 C41 H41B 110.9 . . ?
H41A C41 H41B 109.0 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O3 N1 O2 124.1(4) . . ?
O3 N1 C1 117.7(4) . . ?
O2 N1 C1 118.1(4) . . ?
O5 N2 O6 123.0(3) . . ?
O5 N2 C16 117.9(3) . . ?
O6 N2 C16 119.1(3) . . ?

_refine_diff_density_max         1.028
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.088

####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1553526'
_audit_update_record             
;
2018-01-15 deposited with the CCDC.
2018-01-15 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            'C45 H30 O3'
_chemical_formula_weight         618.69

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'

_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                   6.5834(4)
_cell_length_b                   12.5710(8)
_cell_length_c                   20.2038(13)
_cell_angle_alpha                97.333(2)
_cell_angle_beta                 94.773(2)
_cell_angle_gamma                102.775(2)
_cell_volume                     1606.57(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    19873
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      26.37

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_F_000             648
_exptl_transmission_factor_min   0.6672
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55402
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.445
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6265
_reflns_number_gt                5207
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.0566P)²+1.1751P] 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         6265
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1424
_refine_ls_wR_factor_gt          0.1347
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_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
O2 O 0.1987(2) 0.96327(12) 0.17269(7) 0.0354(3) Uani 1 1 d . . . . .
O3 O 0.8117(2) 0.60451(13) 0.31418(8) 0.0413(4) Uani 1 1 d . . . . .
C3 C 0.4367(3) 0.85758(14) 0.20672(8) 0.0217(4) Uani 1 1 d . . . . .
C20 C 0.3710(3) 0.94325(15) 0.16869(9) 0.0242(4) Uani 1 1 d . . . . .
C21 C 0.5195(3) 1.00006(14) 0.12572(9) 0.0233(4) Uani 1 1 d . . . . .
O1 O 1.0381(2) 0.86124(14) 0.32596(7) 0.0405(4) Uani 1 1 d . . . . .
C1 C 0.6721(3) 0.81188(15) 0.29090(9) 0.0244(4) Uani 1 1 d . . . . .
C40 C 0.4822(3) 0.55969(15) 0.35562(9) 0.0272(4) Uani 1 1 d . . . . .
C41 C 0.2991(3) 0.59312(17) 0.36901(9) 0.0314(4) Uani 1 1 d . . . . .
H41 H 0.2649 0.6529 0.3497 0.038 Uiso 1 1 calc R U . . .
C14 C 0.6915(3) 1.01272(15) 0.28099(8) 0.0248(4) Uani 1 1 d . . . . .
C5 C 0.4048(3) 0.66608(15) 0.22073(9) 0.0234(4) Uani 1 1 d . . . . .
C4 C 0.3379(3) 0.74599(15) 0.18709(9) 0.0234(4) Uani 1 1 d . . . . .
C39 C 0.6336(3) 0.61815(15) 0.31400(9) 0.0262(4) Uani 1 1 d . . . . .
C2 C 0.6030(3) 0.89211(15) 0.25873(9) 0.0235(4) Uani 1 1 d . . . . .
C6 C 0.5678(3) 0.70082(15) 0.27366(9) 0.0239(4) Uani 1 1 d . . . . .
C33 C 0.3142(3) 0.54548(15) 0.19971(9) 0.0268(4) Uani 1 1 d . . . . .
C34 C 0.1029(3) 0.49771(16) 0.20159(10) 0.0317(4) Uani 1 1 d . . . . .
H34 H 0.0112 0.5426 0.2156 0.038 Uiso 1 1 calc R U . . .
C22 C 0.7046(3) 0.96871(16) 0.11326(9) 0.0274(4) Uani 1 1 d . . . . .
H22 H 0.7419 0.9110 0.1340 0.033 Uiso 1 1 calc R U . . .
C19 C 0.8994(3) 1.06424(16) 0.27586(9) 0.0290(4) Uani 1 1 d . . . . .
H19 H 0.9932 1.0215 0.2605 0.035 Uiso 1 1 calc R U . . .
C27 C 0.1616(3) 0.71157(15) 0.13085(9) 0.0261(4) Uani 1 1 d . . . . .
C7 C 0.8624(3) 0.84378(16) 0.34351(9) 0.0276(4) Uani 1 1 d . . . . .
C9 C 0.6368(3) 0.86498(15) 0.43661(9) 0.0277(4) Uani 1 1 d . . . . .
H9 H 0.5230 0.8657 0.4046 0.033 Uiso 1 1 calc R U . . .
C18 C 0.9691(3) 1.17781(17) 0.29321(10) 0.0361(5) Uani 1 1 d . . . . .
H18 H 1.1106 1.2125 0.2896 0.043 Uiso 1 1 calc R U . . .
C15 C 0.5568(3) 1.07687(16) 0.30461(10) 0.0306(4) Uani 1 1 d . . . . .
H15 H 0.4157 1.0427 0.3089 0.037 Uiso 1 1 calc R U . . .
C24 C 0.7815(3) 1.10579(17) 0.04047(10) 0.0345(4) Uani 1 1 d . . . . .
H24 H 0.8701 1.1413 0.0111 0.041 Uiso 1 1 calc R U . . .
C38 C 0.4457(3) 0.47773(16) 0.17891(10) 0.0341(4) Uani 1 1 d . . . . .
H38 H 0.5899 0.5092 0.1771 0.041 Uiso 1 1 calc R U . . .
C25 C 0.5991(3) 1.13827(16) 0.05314(10) 0.0342(4) Uani 1 1 d . . . . .
H25 H 0.5636 1.1969 0.0328 0.041 Uiso 1 1 calc R U . . .
C23 C 0.8345(3) 1.02113(17) 0.07084(10) 0.0323(4) Uani 1 1 d . . . . .
H23 H 0.9602 0.9991 0.0625 0.039 Uiso 1 1 calc R U . . .
C16 C 0.6284(3) 1.19034(17) 0.32177(11) 0.0374(5) Uani 1 1 d . . . . .
H16 H 0.5358 1.2334 0.3377 0.045 Uiso 1 1 calc R U . . .
C26 C 0.4686(3) 1.08615(15) 0.09504(10) 0.0292(4) Uani 1 1 d . . . . .
H26 H 0.3433 1.1087 0.1032 0.035 Uiso 1 1 calc R U . . .
C35 C 0.0262(3) 0.38503(18) 0.18307(11) 0.0397(5) Uani 1 1 d . . . . .
H35 H -0.1182 0.3532 0.1843 0.048 Uiso 1 1 calc R U . . .
C11 C 0.7793(3) 0.87564(17) 0.55136(10) 0.0357(5) Uani 1 1 d . . . . .
H11 H 0.7632 0.8845 0.5979 0.043 Uiso 1 1 calc R U . . .
C43 C 0.2148(4) 0.4513(2) 0.43795(11) 0.0452(6) Uani 1 1 d . . . . .
H43 H 0.1233 0.4142 0.4660 0.054 Uiso 1 1 calc R U . . .
C42 C 0.1673(3) 0.5390(2) 0.41046(10) 0.0404(5) Uani 1 1 d . . . . .
H42 H 0.0437 0.5624 0.4200 0.049 Uiso 1 1 calc R U . . .
C45 C 0.5291(3) 0.47131(16) 0.38421(10) 0.0350(5) Uani 1 1 d . . . . .
H45 H 0.6538 0.4483 0.3757 0.042 Uiso 1 1 calc R U . . .
C44 C 0.3956(4) 0.41706(18) 0.42475(11) 0.0435(5) Uani 1 1 d . . . . .
H44 H 0.4275 0.3564 0.4436 0.052 Uiso 1 1 calc R U . . .
C8 C 0.8273(3) 0.85089(14) 0.41541(9) 0.0257(4) Uani 1 1 d . . . . .
C12 C 0.9678(3) 0.86042(17) 0.53024(10) 0.0352(5) Uani 1 1 d . . . . .
H12 H 1.0802 0.8584 0.5624 0.042 Uiso 1 1 calc R U . . .
C37 C 0.3678(4) 0.36506(18) 0.16082(11) 0.0422(5) Uani 1 1 d . . . . .
H37 H 0.4591 0.3198 0.1470 0.051 Uiso 1 1 calc R U . . .
C13 C 0.9921(3) 0.84832(16) 0.46294(10) 0.0297(4) Uani 1 1 d . . . . .
H13 H 1.1214 0.8382 0.4487 0.036 Uiso 1 1 calc R U . . .
C32 C -0.0376(3) 0.7229(2) 0.14273(12) 0.0427(5) Uani 1 1 d . . . . .
H32 H -0.0608 0.7535 0.1862 0.051 Uiso 1 1 calc R U . . .
C36 C 0.1587(4) 0.31829(18) 0.16279(11) 0.0439(5) Uani 1 1 d . . . . .
H36 H 0.1056 0.2410 0.1504 0.053 Uiso 1 1 calc R U . . .
C17 C 0.8332(4) 1.24102(17) 0.31583(11) 0.0389(5) Uani 1 1 d . . . . .
H17 H 0.8810 1.3188 0.3272 0.047 Uiso 1 1 calc R U . . .
C10 C 0.6154(3) 0.87787(17) 0.50463(10) 0.0342(4) Uani 1 1 d . . . . .
H10 H 0.4868 0.8883 0.5192 0.041 Uiso 1 1 calc R U . . .
C28 C 0.1914(3) 0.66779(17) 0.06725(10) 0.0333(4) Uani 1 1 d . . . . .
H28 H 0.3267 0.6591 0.0583 0.040 Uiso 1 1 calc R U . . .
C29 C 0.0247(4) 0.63607(18) 0.01578(10) 0.0398(5) Uani 1 1 d . . . . .
H29 H 0.0473 0.6066 -0.0280 0.048 Uiso 1 1 calc R U . . .
C30 C -0.1721(4) 0.64754(19) 0.02855(12) 0.0438(5) Uani 1 1 d . . . . .
H30 H -0.2860 0.6261 -0.0062 0.053 Uiso 1 1 calc R U . . .
C31 C -0.2024(4) 0.6903(2) 0.09212(13) 0.0512(6) Uani 1 1 d . . . . .
H31 H -0.3383 0.6975 0.1013 0.061 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
O2 C20 1.221(2) . ?
O3 C39 1.221(2) . ?
C3 C4 1.400(2) . ?
C3 C2 1.405(2) . ?
C3 C20 1.516(2) . ?
C20 C21 1.487(3) . ?
C21 C22 1.394(2) . ?
C21 C26 1.402(2) . ?
O1 C7 1.219(2) . ?
C1 C6 1.398(3) . ?
C1 C2 1.403(2) . ?
C1 C7 1.519(2) . ?
C40 C45 1.396(3) . ?
C40 C41 1.397(3) . ?
C40 C39 1.488(3) . ?
C41 C42 1.387(3) . ?
C41 H41 0.9500 . ?
C14 C19 1.397(3) . ?
C14 C15 1.398(3) . ?
C14 C2 1.494(2) . ?
C5 C6 1.403(2) . ?
C5 C4 1.409(2) . ?
C5 C33 1.493(3) . ?
C4 C27 1.503(2) . ?
C39 C6 1.513(2) . ?
C33 C34 1.394(3) . ?
C33 C38 1.395(3) . ?
C34 C35 1.385(3) . ?
C34 H34 0.9500 . ?
C22 C23 1.385(3) . ?
C22 H22 0.9500 . ?
C19 C18 1.388(3) . ?
C19 H19 0.9500 . ?
C27 C28 1.379(3) . ?
C27 C32 1.387(3) . ?
C7 C8 1.484(3) . ?
C9 C10 1.386(3) . ?
C9 C8 1.399(3) . ?
C9 H9 0.9500 . ?
C18 C17 1.390(3) . ?
C18 H18 0.9500 . ?
C15 C16 1.388(3) . ?
C15 H15 0.9500 . ?
C24 C25 1.384(3) . ?
C24 C23 1.388(3) . ?
C24 H24 0.9500 . ?
C38 C37 1.385(3) . ?
C38 H38 0.9500 . ?
C25 C26 1.377(3) . ?
C25 H25 0.9500 . ?
C23 H23 0.9500 . ?
C16 C17 1.380(3) . ?
C16 H16 0.9500 . ?
C26 H26 0.9500 . ?
C35 C36 1.389(3) . ?
C35 H35 0.9500 . ?
C11 C10 1.381(3) . ?
C11 C12 1.389(3) . ?
C11 H11 0.9500 . ?
C43 C42 1.379(3) . ?
C43 C44 1.387(3) . ?
C43 H43 0.9500 . ?
C42 H42 0.9500 . ?
C45 C44 1.381(3) . ?
C45 H45 0.9500 . ?
C44 H44 0.9500 . ?
C8 C13 1.396(2) . ?
C12 C13 1.375(3) . ?
C12 H12 0.9500 . ?
C37 C36 1.378(3) . ?
C37 H37 0.9500 . ?
C13 H13 0.9500 . ?
C32 C31 1.379(3) . ?
C32 H32 0.9500 . ?
C36 H36 0.9500 . ?
C17 H17 0.9500 . ?
C10 H10 0.9500 . ?
C28 C29 1.398(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.377(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.376(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?

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
C4 C3 C2 121.67(16) . . ?
C4 C3 C20 119.43(15) . . ?
C2 C3 C20 118.82(15) . . ?
O2 C20 C21 121.25(16) . . ?
O2 C20 C3 120.42(16) . . ?
C21 C20 C3 118.32(15) . . ?
C22 C21 C26 118.75(17) . . ?
C22 C21 C20 122.37(16) . . ?
C26 C21 C20 118.86(16) . . ?
C6 C1 C2 119.92(16) . . ?
C6 C1 C7 119.28(15) . . ?
C2 C1 C7 120.79(16) . . ?
C45 C40 C41 119.13(18) . . ?
C45 C40 C39 118.74(17) . . ?
C41 C40 C39 122.09(17) . . ?
C42 C41 C40 119.96(19) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C19 C14 C15 119.07(17) . . ?
C19 C14 C2 122.69(16) . . ?
C15 C14 C2 118.16(16) . . ?
C6 C5 C4 118.91(16) . . ?
C6 C5 C33 119.05(15) . . ?
C4 C5 C33 121.97(15) . . ?
C3 C4 C5 119.38(16) . . ?
C3 C4 C27 120.41(15) . . ?
C5 C4 C27 120.20(16) . . ?
O3 C39 C40 121.52(17) . . ?
O3 C39 C6 119.63(17) . . ?
C40 C39 C6 118.76(15) . . ?
C1 C2 C3 118.62(16) . . ?
C1 C2 C14 122.01(15) . . ?
C3 C2 C14 119.25(15) . . ?
C1 C6 C5 121.32(16) . . ?
C1 C6 C39 118.33(15) . . ?
C5 C6 C39 120.35(16) . . ?
C34 C33 C38 118.74(18) . . ?
C34 C33 C5 122.09(17) . . ?
C38 C33 C5 119.15(17) . . ?
C35 C34 C33 120.26(19) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C23 C22 C21 120.47(17) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C18 C19 C14 120.10(18) . . ?
C18 C19 H19 119.9 . . ?
C14 C19 H19 119.9 . . ?
C28 C27 C32 118.56(18) . . ?
C28 C27 C4 121.76(17) . . ?
C32 C27 C4 119.68(17) . . ?
O1 C7 C8 121.94(17) . . ?
O1 C7 C1 119.77(17) . . ?
C8 C7 C1 118.28(16) . . ?
C10 C9 C8 119.47(17) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C19 C18 C17 120.37(19) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C16 C15 C14 120.28(19) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C25 C24 C23 119.77(19) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C37 C38 C33 120.6(2) . . ?
C37 C38 H38 119.7 . . ?
C33 C38 H38 119.7 . . ?
C26 C25 C24 120.39(18) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C22 C23 C24 120.14(18) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C17 C16 C15 120.44(19) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C25 C26 C21 120.46(18) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C34 C35 C36 120.5(2) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C10 C11 C12 119.93(19) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C42 C43 C44 120.2(2) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C43 C42 C41 120.3(2) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C44 C45 C40 120.5(2) . . ?
C44 C45 H45 119.8 . . ?
C40 C45 H45 119.8 . . ?
C45 C44 C43 119.9(2) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C13 C8 C9 119.60(17) . . ?
C13 C8 C7 118.87(17) . . ?
C9 C8 C7 121.47(16) . . ?
C13 C12 C11 120.19(18) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C36 C37 C38 120.4(2) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C12 C13 C8 120.22(18) . . ?
C12 C13 H13 119.9 . . ?
C8 C13 H13 119.9 . . ?
C31 C32 C27 120.6(2) . . ?
C31 C32 H32 119.7 . . ?
C27 C32 H32 119.7 . . ?
C37 C36 C35 119.5(2) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C16 C17 C18 119.73(19) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C11 C10 C9 120.59(19) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C27 C28 C29 120.70(19) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C30 C29 C28 119.9(2) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C31 C30 C29 119.4(2) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 C32 120.8(2) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?

_refine_diff_density_max         0.303
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.045

####################################################################### 
# 
# 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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1553511'
_audit_update_record             
;
2018-01-15 deposited with the CCDC.
2018-01-15 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            'C25 H9 Cl O11 Ru3'
_chemical_formula_weight         823.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.0137(9)
_cell_length_b                   9.0328(5)
_cell_length_c                   15.9733(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.808(2)
_cell_angle_gamma                90
_cell_volume                     2598.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    7094
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      26.37

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.106
_exptl_crystal_F_000             1584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.885
_shelx_estimated_absorpt_T_min   0.740
_shelx_estimated_absorpt_T_max   0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6595
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            80488
_diffrn_reflns_av_unetI/netI     0.0142
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.522
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5101
_reflns_number_gt                4625
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.0171P)²+2.2700P] 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         5101
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0174
_refine_ls_wR_factor_ref         0.0389
_refine_ls_wR_factor_gt          0.0373
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.003
_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
Cl1 Cl 0.36697(4) 0.07850(7) 0.53464(4) 0.03451(14) Uani 1 1 d . . . . .
Ru1 Ru 0.17087(2) 0.46639(2) 0.77376(2) 0.01662(5) Uani 1 1 d . . . . .
Ru2 Ru 0.21107(2) 0.73377(2) 0.69201(2) 0.01550(5) Uani 1 1 d . . . . .
Ru3 Ru 0.14665(2) 0.50559(2) 0.60454(2) 0.01555(5) Uani 1 1 d . . . . .
O1 O 0.23700(8) 0.16613(16) 0.64603(10) 0.0261(3) Uani 1 1 d . . . . .
O2 O 0.22989(13) 0.2146(3) 0.88293(14) 0.0624(7) Uani 1 1 d . . . . .
O3 O 0.05179(10) 0.2440(2) 0.71905(11) 0.0414(5) Uani 1 1 d . . . . .
O4 O 0.05779(10) 0.5946(2) 0.89931(11) 0.0459(5) Uani 1 1 d . . . . .
O5 O 0.29323(10) 0.64117(19) 0.86718(10) 0.0350(4) Uani 1 1 d . . . . .
O6 O 0.33619(10) 0.92924(19) 0.76109(10) 0.0345(4) Uani 1 1 d . . . . .
O7 O 0.20051(10) 0.90943(17) 0.53055(10) 0.0302(4) Uani 1 1 d . . . . .
O8 O 0.08301(11) 0.9211(2) 0.76397(13) 0.0473(5) Uani 1 1 d . . . . .
O9 O -0.00644(10) 0.6499(2) 0.60706(12) 0.0475(5) Uani 1 1 d . . . . .
O10 O 0.10373(10) 0.20570(19) 0.52568(11) 0.0345(4) Uani 1 1 d . . . . .
O11 O 0.17478(10) 0.61778(19) 0.42935(10) 0.0343(4) Uani 1 1 d . . . . .
C1 C 0.35834(11) 0.2497(2) 0.67595(13) 0.0187(4) Uani 1 1 d . . . . .
C2 C 0.40120(13) 0.1559(2) 0.62688(14) 0.0251(5) Uani 1 1 d . . . . .
C3 C 0.47441(13) 0.1229(3) 0.64946(17) 0.0322(6) Uani 1 1 d . . . . .
H3 H 0.5034 0.0610 0.6147 0.039 Uiso 1 1 calc R U . . .
C4 C 0.50456(14) 0.1800(3) 0.72212(18) 0.0362(6) Uani 1 1 d . . . . .
H4 H 0.5537 0.1541 0.7387 0.043 Uiso 1 1 calc R U . . .
C5 C 0.46388(13) 0.2742(3) 0.77069(17) 0.0338(6) Uani 1 1 d . . . . .
H5 H 0.4851 0.3145 0.8205 0.041 Uiso 1 1 calc R U . . .
C6 C 0.39181(12) 0.3108(2) 0.74714(15) 0.0250(5) Uani 1 1 d . . . . .
H6 H 0.3647 0.3789 0.7802 0.030 Uiso 1 1 calc R U . . .
C7 C 0.27609(11) 0.2730(2) 0.66052(12) 0.0170(4) Uani 1 1 d . . . . .
C8 C 0.24528(11) 0.4250(2) 0.67339(12) 0.0151(4) Uani 1 1 d . . . . .
C9 C 0.26992(11) 0.5588(2) 0.63949(12) 0.0150(4) Uani 1 1 d . . . . .
C10 C 0.32700(11) 0.5668(2) 0.57299(12) 0.0160(4) Uani 1 1 d . . . . .
C11 C 0.33243(12) 0.4575(2) 0.51139(13) 0.0200(4) Uani 1 1 d . . . . .
H11 H 0.2991 0.3760 0.5119 0.024 Uiso 1 1 calc R U . . .
C12 C 0.38527(13) 0.4659(3) 0.44994(13) 0.0244(5) Uani 1 1 d . . . . .
H12 H 0.3875 0.3910 0.4083 0.029 Uiso 1 1 calc R U . . .
C13 C 0.43489(13) 0.5822(3) 0.44850(14) 0.0265(5) Uani 1 1 d . . . . .
H13 H 0.4713 0.5877 0.4062 0.032 Uiso 1 1 calc R U . . .
C14 C 0.43107(12) 0.6907(3) 0.50920(15) 0.0269(5) Uani 1 1 d . . . . .
H14 H 0.4655 0.7703 0.5091 0.032 Uiso 1 1 calc R U . . .
C15 C 0.37709(12) 0.6843(2) 0.57060(13) 0.0210(4) Uani 1 1 d . . . . .
H15 H 0.3744 0.7608 0.6113 0.025 Uiso 1 1 calc R U . . .
C16 C 0.20870(14) 0.3112(3) 0.84480(15) 0.0320(6) Uani 1 1 d . . . . .
C17 C 0.09561(13) 0.3338(3) 0.72877(14) 0.0270(5) Uani 1 1 d . . . . .
C18 C 0.09777(13) 0.5472(3) 0.85267(15) 0.0281(5) Uani 1 1 d . . . . .
C19 C 0.24784(13) 0.6088(3) 0.81936(13) 0.0240(5) Uani 1 1 d . . . . .
C20 C 0.28909(13) 0.8577(2) 0.73641(13) 0.0228(5) Uani 1 1 d . . . . .
C21 C 0.20476(12) 0.8435(2) 0.59067(13) 0.0208(4) Uani 1 1 d . . . . .
C22 C 0.12992(13) 0.8521(3) 0.73838(14) 0.0263(5) Uani 1 1 d . . . . .
C23 C 0.05057(13) 0.5965(3) 0.60568(14) 0.0268(5) Uani 1 1 d . . . . .
C24 C 0.12066(12) 0.3133(3) 0.55681(14) 0.0239(5) Uani 1 1 d . . . . .
C25 C 0.16425(12) 0.5761(2) 0.49529(14) 0.0223(5) Uani 1 1 d . . . . .


_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
Cl1 C2 1.736(2) . ?
Ru1 C16 1.922(2) . ?
Ru1 C17 1.939(2) . ?
Ru1 C18 1.975(2) . ?
Ru1 C19 2.019(2) . ?
Ru1 C8 2.137(2) . ?
Ru1 Ru3 2.7547(3) . ?
Ru1 Ru2 2.8441(3) . ?
Ru2 C21 1.900(2) . ?
Ru2 C20 1.924(2) . ?
Ru2 C22 1.964(2) . ?
Ru2 C9 2.086(2) . ?
Ru2 C19 2.411(2) . ?
Ru2 Ru3 2.7389(2) . ?
Ru3 C25 1.889(2) . ?
Ru3 C23 1.916(2) . ?
Ru3 C24 1.951(2) . ?
Ru3 C8 2.2003(19) . ?
Ru3 C9 2.3323(19) . ?
O1 C7 1.215(2) . ?
O2 C16 1.128(3) . ?
O3 C17 1.141(3) . ?
O4 C18 1.128(3) . ?
O5 C19 1.149(3) . ?
O6 C20 1.133(3) . ?
O7 C21 1.131(3) . ?
O8 C22 1.131(3) . ?
O9 C23 1.135(3) . ?
O10 C24 1.132(3) . ?
O11 C25 1.137(3) . ?
C1 C6 1.393(3) . ?
C1 C2 1.395(3) . ?
C1 C7 1.513(3) . ?
C2 C3 1.395(3) . ?
C3 C4 1.375(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.371(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.496(3) . ?
C8 C9 1.400(3) . ?
C9 C10 1.490(3) . ?
C10 C15 1.394(3) . ?
C10 C11 1.398(3) . ?
C11 C12 1.379(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?

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
C16 Ru1 C17 90.50(11) . . ?
C16 Ru1 C18 97.28(10) . . ?
C17 Ru1 C18 89.75(10) . . ?
C16 Ru1 C19 90.89(10) . . ?
C17 Ru1 C19 178.57(10) . . ?
C18 Ru1 C19 89.71(10) . . ?
C16 Ru1 C8 95.41(9) . . ?
C17 Ru1 C8 93.24(9) . . ?
C18 Ru1 C8 166.93(9) . . ?
C19 Ru1 C8 86.98(8) . . ?
C16 Ru1 Ru3 136.29(8) . . ?
C17 Ru1 Ru3 67.39(7) . . ?
C18 Ru1 Ru3 118.74(7) . . ?
C19 Ru1 Ru3 111.75(6) . . ?
C8 Ru1 Ru3 51.59(5) . . ?
C16 Ru1 Ru2 143.11(8) . . ?
C17 Ru1 Ru2 122.37(7) . . ?
C18 Ru1 Ru2 98.95(7) . . ?
C19 Ru1 Ru2 56.42(6) . . ?
C8 Ru1 Ru2 68.77(5) . . ?
Ru3 Ru1 Ru2 58.548(6) . . ?
C21 Ru2 C20 92.58(9) . . ?
C21 Ru2 C22 90.08(9) . . ?
C20 Ru2 C22 95.05(10) . . ?
C21 Ru2 C9 94.43(8) . . ?
C20 Ru2 C9 102.49(8) . . ?
C22 Ru2 C9 161.65(9) . . ?
C21 Ru2 C19 167.27(9) . . ?
C20 Ru2 C19 76.77(8) . . ?
C22 Ru2 C19 97.69(8) . . ?
C9 Ru2 C19 81.33(7) . . ?
C21 Ru2 Ru3 86.46(6) . . ?
C20 Ru2 Ru3 158.09(7) . . ?
C22 Ru2 Ru3 106.84(7) . . ?
C9 Ru2 Ru3 55.86(5) . . ?
C19 Ru2 Ru3 100.80(6) . . ?
C21 Ru2 Ru1 145.24(6) . . ?
C20 Ru2 Ru1 120.94(6) . . ?
C22 Ru2 Ru1 95.36(7) . . ?
C9 Ru2 Ru1 71.06(6) . . ?
C19 Ru2 Ru1 44.25(6) . . ?
Ru3 Ru2 Ru1 59.095(6) . . ?
C25 Ru3 C23 91.59(10) . . ?
C25 Ru3 C24 88.95(9) . . ?
C23 Ru3 C24 99.99(10) . . ?
C25 Ru3 C8 115.37(8) . . ?
C23 Ru3 C8 149.34(8) . . ?
C24 Ru3 C8 95.07(8) . . ?
C25 Ru3 C9 88.85(8) . . ?
C23 Ru3 C9 140.04(9) . . ?
C24 Ru3 C9 119.96(8) . . ?
C8 Ru3 C9 35.82(7) . . ?
C25 Ru3 Ru2 98.17(6) . . ?
C23 Ru3 Ru2 92.80(7) . . ?
C24 Ru3 Ru2 165.20(6) . . ?
C8 Ru3 Ru2 70.17(5) . . ?
C9 Ru3 Ru2 47.74(5) . . ?
C25 Ru3 Ru1 157.46(7) . . ?
C23 Ru3 Ru1 100.16(7) . . ?
C24 Ru3 Ru1 107.63(6) . . ?
C8 Ru3 Ru1 49.57(5) . . ?
C9 Ru3 Ru1 69.79(5) . . ?
Ru2 Ru3 Ru1 62.357(6) . . ?
C6 C1 C2 117.6(2) . . ?
C6 C1 C7 119.28(19) . . ?
C2 C1 C7 122.8(2) . . ?
C3 C2 C1 120.9(2) . . ?
C3 C2 Cl1 117.18(18) . . ?
C1 C2 Cl1 121.91(18) . . ?
C4 C3 C2 119.9(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.0(2) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 121.3(2) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 H6 119.3 . . ?
O1 C7 C8 122.69(18) . . ?
O1 C7 C1 118.93(18) . . ?
C8 C7 C1 118.01(17) . . ?
C9 C8 C7 128.26(18) . . ?
C9 C8 Ru1 110.16(14) . . ?
C7 C8 Ru1 120.10(13) . . ?
C9 C8 Ru3 77.24(11) . . ?
C7 C8 Ru3 122.25(13) . . ?
Ru1 C8 Ru3 78.84(7) . . ?
C8 C9 C10 122.90(18) . . ?
C8 C9 Ru2 109.46(14) . . ?
C10 C9 Ru2 127.57(14) . . ?
C8 C9 Ru3 66.94(11) . . ?
C10 C9 Ru3 120.22(13) . . ?
Ru2 C9 Ru3 76.40(6) . . ?
C15 C10 C11 117.81(19) . . ?
C15 C10 C9 120.63(18) . . ?
C11 C10 C9 121.56(18) . . ?
C12 C11 C10 121.2(2) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C13 120.5(2) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C14 119.3(2) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C13 C14 C15 120.5(2) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C10 120.6(2) . . ?
C14 C15 H15 119.7 . . ?
C10 C15 H15 119.7 . . ?
O2 C16 Ru1 176.0(3) . . ?
O3 C17 Ru1 165.5(2) . . ?
O4 C18 Ru1 177.9(2) . . ?
O5 C19 Ru1 151.71(19) . . ?
O5 C19 Ru2 128.76(18) . . ?
Ru1 C19 Ru2 79.33(8) . . ?
O6 C20 Ru2 178.3(2) . . ?
O7 C21 Ru2 179.4(2) . . ?
O8 C22 Ru2 179.0(2) . . ?
O9 C23 Ru3 179.4(2) . . ?
O10 C24 Ru3 176.30(19) . . ?
O11 C25 Ru3 179.6(2) . . ?

_refine_diff_density_max         0.999
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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_xulei20161011_0m
_database_code_depnum_ccdc_archive 'CCDC 1553527'
_audit_update_record             
;
2018-01-15 deposited with the CCDC.
2018-01-15 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            'C92 H64 Cl4 O6'
_chemical_formula_weight         1407.23

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'
Cl Cl 0.1484 0.1585 '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'

_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                   12.3207(4)
_cell_length_b                   12.5368(4)
_cell_length_c                   24.0130(8)
_cell_angle_alpha                85.1540(10)
_cell_angle_beta                 84.1790(10)
_cell_angle_gamma                80.7200(10)
_cell_volume                     3632.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    59878
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      27.35

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_F_000             1464
_exptl_transmission_factor_min   0.7141
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.220
_shelx_estimated_absorpt_T_min   0.970
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            157974
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.953
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             14253
_reflns_number_gt                12239
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.0495P)²+3.5382P] 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         14253
_refine_ls_number_parameters     919
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.1301
_refine_ls_wR_factor_gt          0.1240
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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
O5 O 0.14525(11) 0.57514(12) 0.41820(6) 0.0291(3) Uani 1 1 d . . . . .
O3 O 0.57429(11) 0.63851(13) 0.27278(6) 0.0340(3) Uani 1 1 d . . . . .
O6 O 0.45291(11) 0.39857(12) 0.20071(6) 0.0337(3) Uani 1 1 d . . . . .
O4 O 0.06489(12) 0.83144(13) 0.20563(7) 0.0366(4) Uani 1 1 d . . . . .
C51 C 0.26176(14) 0.60863(15) 0.21147(8) 0.0214(4) Uani 1 1 d . . . . .
C49 C 0.29318(15) 0.51507(15) 0.30300(8) 0.0213(4) Uani 1 1 d . . . . .
C48 C 0.23943(15) 0.60709(15) 0.32906(8) 0.0207(4) Uani 1 1 d . . . . .
C33 C 0.66978(15) 0.65154(16) 0.26072(8) 0.0236(4) Uani 1 1 d . . . . .
C65 C 0.22870(15) 0.60102(14) 0.39238(8) 0.0216(4) Uani 1 1 d . . . . .
C78 C 0.35650(15) 0.41219(15) 0.21882(7) 0.0230(4) Uani 1 1 d . . . . .
O2 O 0.92548(13) 0.74275(16) 0.05352(7) 0.0474(4) Uani 1 1 d . . . . .
C50 C 0.30375(15) 0.51659(15) 0.24445(8) 0.0217(4) Uani 1 1 d . . . . .
C72 C 0.33978(16) 0.41582(15) 0.33683(8) 0.0240(4) Uani 1 1 d . . . . .
C27 C 0.76647(15) 0.58718(16) 0.14898(8) 0.0234(4) Uani 1 1 d . . . . .
C79 C 0.28548(16) 0.32726(16) 0.21905(7) 0.0237(4) Uani 1 1 d . . . . .
C47 C 0.19805(15) 0.70126(15) 0.29732(8) 0.0213(4) Uani 1 1 d . . . . .
C90 C 0.17008(16) 0.61412(16) 0.12281(8) 0.0272(4) Uani 1 1 d . . . . .
H90 H 0.1007 0.6286 0.1441 0.033 Uiso 1 1 calc R U . . .
C4 C 0.74559(14) 0.70365(15) 0.16161(8) 0.0222(4) Uani 1 1 d . . . . .
C52 C 0.16373(16) 0.80090(15) 0.20357(8) 0.0247(4) Uani 1 1 d . . . . .
C46 C 0.20970(14) 0.70084(15) 0.23859(8) 0.0213(4) Uani 1 1 d . . . . .
C20 C 0.82636(17) 0.75416(16) 0.06348(8) 0.0277(4) Uani 1 1 d . . . . .
C34 C 0.76186(16) 0.58977(15) 0.29164(8) 0.0230(4) Uani 1 1 d . . . . .
C39 C 0.87071(16) 0.60760(16) 0.27850(8) 0.0268(4) Uani 1 1 d . . . . .
H39 H 0.8878 0.6594 0.2491 0.032 Uiso 1 1 calc R U . . .
C2 C 0.75349(15) 0.89393(16) 0.13231(8) 0.0247(4) Uani 1 1 d . . . . .
C3 C 0.77433(15) 0.78424(16) 0.12136(8) 0.0233(4) Uani 1 1 d . . . . .
C6 C 0.67534(15) 0.84390(16) 0.22617(8) 0.0243(4) Uani 1 1 d . . . . .
C59 C 0.14885(15) 0.80123(15) 0.32647(8) 0.0232(4) Uani 1 1 d . . . . .
C5 C 0.69753(14) 0.73489(16) 0.21461(8) 0.0225(4) Uani 1 1 d . . . . .
C66 C 0.32309(16) 0.62179(15) 0.42134(8) 0.0230(4) Uani 1 1 d . . . . .
C54 C 0.35684(17) 0.83825(16) 0.17413(8) 0.0277(4) Uani 1 1 d . . . . .
H54 H 0.3840 0.7848 0.2019 0.033 Uiso 1 1 calc R U . . .
C64 C 0.05057(17) 0.80546(17) 0.36114(9) 0.0302(4) Uani 1 1 d . . . . .
H64 H 0.0120 0.7451 0.3654 0.036 Uiso 1 1 calc R U . . .
C40 C 0.63007(16) 0.87769(16) 0.28357(8) 0.0253(4) Uani 1 1 d . . . . .
C67 C 0.41416(17) 0.65930(16) 0.39142(9) 0.0283(4) Uani 1 1 d . . . . .
H67 H 0.4160 0.6730 0.3518 0.034 Uiso 1 1 calc R U . . .
C53 C 0.24444(17) 0.85871(16) 0.16715(8) 0.0274(4) Uani 1 1 d . . . . .
C71 C 0.32134(18) 0.60154(17) 0.47943(8) 0.0307(4) Uani 1 1 d . . . . .
H71 H 0.2595 0.5760 0.5000 0.037 Uiso 1 1 calc R U . . .
C85 C 0.26686(15) 0.60388(15) 0.14937(8) 0.0227(4) Uani 1 1 d . . . . .
C60 C 0.20342(17) 0.89120(16) 0.32046(9) 0.0287(4) Uani 1 1 d . . . . .
H60 H 0.2700 0.8898 0.2966 0.034 Uiso 1 1 calc R U . . .
C32 C 0.68068(16) 0.52619(17) 0.15376(8) 0.0289(4) Uani 1 1 d . . . . .
H32 H 0.6080 0.5588 0.1658 0.035 Uiso 1 1 calc R U . . .
C21 C 0.75191(18) 0.74174(15) 0.02056(8) 0.0275(4) Uani 1 1 d . . . . .
C80 C 0.17063(17) 0.35283(17) 0.22268(9) 0.0300(4) Uani 1 1 d . . . . .
H80 H 0.1362 0.4255 0.2268 0.036 Uiso 1 1 calc R U . . .
C62 C 0.06446(19) 0.98579(18) 0.38368(9) 0.0353(5) Uani 1 1 d . . . . .
H62 H 0.0361 1.0483 0.4034 0.042 Uiso 1 1 calc R U . . .
C44 C 0.6620(2) 0.90578(17) 0.37826(9) 0.0352(5) Uani 1 1 d . . . . .
H44 H 0.7111 0.9006 0.4068 0.042 Uiso 1 1 calc R U . . .
C61 C 0.16133(18) 0.98295(17) 0.34906(9) 0.0341(5) Uani 1 1 d . . . . .
H61 H 0.1993 1.0438 0.3448 0.041 Uiso 1 1 calc R U . . .
C45 C 0.70023(17) 0.86821(17) 0.32596(8) 0.0290(4) Uani 1 1 d . . . . .
H45 H 0.7751 0.8357 0.3192 0.035 Uiso 1 1 calc R U . . .
C77 C 0.45381(18) 0.38441(18) 0.33520(9) 0.0320(5) Uani 1 1 d . . . . .
H77 H 0.5019 0.4263 0.3129 0.038 Uiso 1 1 calc R U . . .
C8 C 0.73684(17) 1.09402(17) 0.22747(8) 0.0289(4) Uani 1 1 d . . . . .
C84 C 0.33523(18) 0.21987(17) 0.21443(8) 0.0301(4) Uani 1 1 d . . . . .
H84 H 0.4134 0.2018 0.2122 0.036 Uiso 1 1 calc R U . . .
C38 C 0.95392(18) 0.54931(18) 0.30862(9) 0.0337(5) Uani 1 1 d . . . . .
H38 H 1.0281 0.5613 0.2997 0.040 Uiso 1 1 calc R U . . .
C28 C 0.87288(17) 0.53669(18) 0.13203(9) 0.0327(5) Uani 1 1 d . . . . .
H28 H 0.9328 0.5767 0.1287 0.039 Uiso 1 1 calc R U . . .
C55 C 0.4293(2) 0.89563(19) 0.14073(9) 0.0380(5) Uani 1 1 d . . . . .
H55 H 0.5059 0.8820 0.1460 0.046 Uiso 1 1 calc R U . . .
C35 C 0.73781(18) 0.51433(17) 0.33528(8) 0.0293(4) Uani 1 1 d . . . . .
H35 H 0.6637 0.5026 0.3448 0.035 Uiso 1 1 calc R U . . .
C70 C 0.4094(2) 0.61853(19) 0.50711(9) 0.0389(5) Uani 1 1 d . . . . .
H70 H 0.4083 0.6044 0.5466 0.047 Uiso 1 1 calc R U . . .
C26 C 0.63802(19) 0.7651(2) 0.02994(9) 0.0382(5) Uani 1 1 d . . . . .
H26 H 0.6052 0.7877 0.0654 0.046 Uiso 1 1 calc R U . . .
C14 C 0.79280(17) 0.97938(16) 0.09159(8) 0.0277(4) Uani 1 1 d . . . . .
C43 C 0.5531(2) 0.95053(19) 0.38874(9) 0.0387(5) Uani 1 1 d . . . . .
H43 H 0.5265 0.9746 0.4248 0.046 Uiso 1 1 calc R U . . .
C63 C 0.00871(18) 0.89747(18) 0.38955(9) 0.0361(5) Uani 1 1 d . . . . .
H63 H -0.0583 0.8998 0.4131 0.043 Uiso 1 1 calc R U . . .
C68 C 0.50192(18) 0.67658(18) 0.41952(10) 0.0356(5) Uani 1 1 d . . . . .
H68 H 0.5639 0.7023 0.3992 0.043 Uiso 1 1 calc R U . . .
C36 C 0.8214(2) 0.45654(18) 0.36484(9) 0.0373(5) Uani 1 1 d . . . . .
H36 H 0.8048 0.4048 0.3944 0.045 Uiso 1 1 calc R U . . .
C73 C 0.2706(2) 0.35287(17) 0.36910(9) 0.0345(5) Uani 1 1 d . . . . .
H73 H 0.1928 0.3733 0.3700 0.041 Uiso 1 1 calc R U . . .
C81 C 0.10683(19) 0.2721(2) 0.22020(11) 0.0421(6) Uani 1 1 d . . . . .
H81 H 0.0287 0.2897 0.2218 0.050 Uiso 1 1 calc R U . . .
C69 C 0.49949(19) 0.6564(2) 0.47705(10) 0.0401(5) Uani 1 1 d . . . . .
H69 H 0.5598 0.6684 0.4961 0.048 Uiso 1 1 calc R U . . .
C9 C 0.83869(19) 1.0401(2) 0.24228(10) 0.0405(5) Uani 1 1 d . . . . .
H9 H 0.8654 0.9692 0.2309 0.049 Uiso 1 1 calc R U . . .
C86 C 0.36769(17) 0.58612(18) 0.11686(9) 0.0314(4) Uani 1 1 d . . . . .
H86 H 0.4346 0.5802 0.1341 0.038 Uiso 1 1 calc R U . . .
C31 C 0.6999(2) 0.41853(19) 0.14120(10) 0.0391(5) Uani 1 1 d . . . . .
H31 H 0.6403 0.3782 0.1442 0.047 Uiso 1 1 calc R U . . .
C87 C 0.3710(2) 0.5771(2) 0.05974(9) 0.0390(5) Uani 1 1 d . . . . .
H87 H 0.4402 0.5658 0.0379 0.047 Uiso 1 1 calc R U . . .
C89 C 0.17384(19) 0.60336(17) 0.06566(9) 0.0341(5) Uani 1 1 d . . . . .
H89 H 0.1072 0.6091 0.0481 0.041 Uiso 1 1 calc R U . . .
C37 C 0.9294(2) 0.47408(19) 0.35137(10) 0.0381(5) Uani 1 1 d . . . . .
H37 H 0.9868 0.4341 0.3717 0.046 Uiso 1 1 calc R U . . .
C22 C 0.7986(2) 0.70741(19) -0.03153(9) 0.0405(5) Uani 1 1 d . . . . .
H22 H 0.8765 0.6909 -0.0385 0.049 Uiso 1 1 calc R U . . .
C41 C 0.52096(18) 0.9247(2) 0.29430(9) 0.0391(5) Uani 1 1 d . . . . .
H41 H 0.4722 0.9326 0.2655 0.047 Uiso 1 1 calc R U . . .
C17 C 0.8712(2) 1.14336(19) 0.02080(10) 0.0432(6) Uani 1 1 d . . . . .
H17 H 0.8978 1.1998 -0.0030 0.052 Uiso 1 1 calc R U . . .
C15 C 0.9006(2) 0.9934(3) 0.08857(15) 0.0792(12) Uani 1 1 d . . . . .
H15 H 0.9500 0.9465 0.1110 0.095 Uiso 1 1 calc R U . . .
C42 C 0.4825(2) 0.9604(2) 0.34695(11) 0.0474(6) Uani 1 1 d . . . . .
H42 H 0.4074 0.9918 0.3542 0.057 Uiso 1 1 calc R U . . .
C75 C 0.4275(3) 0.23069(19) 0.39884(10) 0.0501(7) Uani 1 1 d . . . . .
H75 H 0.4574 0.1679 0.4205 0.060 Uiso 1 1 calc R U . . .
C56 C 0.3908(2) 0.9722(2) 0.09996(11) 0.0508(7) Uani 1 1 d . . . . .
H56 H 0.4408 1.0112 0.0771 0.061 Uiso 1 1 calc R U . . .
C29 C 0.8917(2) 0.4289(2) 0.11997(10) 0.0422(6) Uani 1 1 d . . . . .
H29 H 0.9644 0.3955 0.1086 0.051 Uiso 1 1 calc R U . . .
C88 C 0.2742(2) 0.58433(18) 0.03417(9) 0.0384(5) Uani 1 1 d . . . . .
H88 H 0.2768 0.5763 -0.0049 0.046 Uiso 1 1 calc R U . . .
C30 C 0.8055(2) 0.36955(19) 0.12432(10) 0.0443(6) Uani 1 1 d . . . . .
H30 H 0.8188 0.2957 0.1158 0.053 Uiso 1 1 calc R U . . .
C25 C 0.5718(2) 0.7556(3) -0.01197(11) 0.0536(7) Uani 1 1 d . . . . .
H25 H 0.4938 0.7724 -0.0054 0.064 Uiso 1 1 calc R U . . .
C24 C 0.6191(3) 0.7218(2) -0.06346(11) 0.0575(8) Uani 1 1 d . . . . .
H24 H 0.5736 0.7153 -0.0923 0.069 Uiso 1 1 calc R U . . .
C74 C 0.3144(2) 0.26053(19) 0.40001(10) 0.0483(6) Uani 1 1 d . . . . .
H74 H 0.2667 0.2177 0.4220 0.058 Uiso 1 1 calc R U . . .
C83 C 0.2708(2) 0.14000(18) 0.21302(11) 0.0419(5) Uani 1 1 d . . . . .
H83 H 0.3046 0.0667 0.2104 0.050 Uiso 1 1 calc R U . . .
C11 C 0.8620(3) 1.1944(3) 0.28973(11) 0.0723(11) Uani 1 1 d . . . . .
H11 H 0.9046 1.2287 0.3116 0.087 Uiso 1 1 calc R U . . .
C76 C 0.4970(2) 0.2914(2) 0.36641(10) 0.0439(6) Uani 1 1 d . . . . .
H76 H 0.5746 0.2698 0.3653 0.053 Uiso 1 1 calc R U . . .
C58 C 0.2063(2) 0.9366(2) 0.12594(11) 0.0450(6) Uani 1 1 d . . . . .
H58 H 0.1298 0.9517 0.1208 0.054 Uiso 1 1 calc R U . . .
C13 C 0.6982(2) 1.1984(2) 0.24317(10) 0.0432(6) Uani 1 1 d . . . . .
H13 H 0.6288 1.2352 0.2328 0.052 Uiso 1 1 calc R U . . .
C82 C 0.1568(2) 0.1664(2) 0.21537(12) 0.0481(6) Uani 1 1 d . . . . .
H82 H 0.1130 0.1112 0.2136 0.058 Uiso 1 1 calc R U . . .
C19 C 0.7245(2) 1.0480(2) 0.05843(13) 0.0568(8) Uani 1 1 d . . . . .
H19 H 0.6488 1.0402 0.0595 0.068 Uiso 1 1 calc R U . . .
C10 C 0.9008(2) 1.0910(3) 0.27379(11) 0.0619(9) Uani 1 1 d . . . . .
H10 H 0.9702 1.0546 0.2844 0.074 Uiso 1 1 calc R U . . .
C18 C 0.7648(3) 1.1292(2) 0.02318(14) 0.0595(8) Uani 1 1 d . . . . .
H18 H 0.7162 1.1757 0.0002 0.071 Uiso 1 1 calc R U . . .
C23 C 0.7321(3) 0.6974(2) -0.07283(10) 0.0545(7) Uani 1 1 d . . . . .
H23 H 0.7644 0.6734 -0.1081 0.065 Uiso 1 1 calc R U . . .
C57 C 0.2805(3) 0.9924(2) 0.09226(12) 0.0576(8) Uani 1 1 d . . . . .
H57 H 0.2544 1.0447 0.0638 0.069 Uiso 1 1 calc R U . . .
C16 C 0.9396(2) 1.0748(3) 0.05338(17) 0.0887(14) Uani 1 1 d . . . . .
H16 H 1.0152 1.0828 0.0520 0.106 Uiso 1 1 calc R U . . .
C12 C 0.7620(3) 1.2485(3) 0.27421(12) 0.0649(9) Uani 1 1 d . . . . .
H12 H 0.7366 1.3202 0.2848 0.078 Uiso 1 1 calc R U . . .
Cl1 Cl 0.78418(6) 0.15412(5) 0.43373(3) 0.05227(17) Uani 1 1 d . . . . .
Cl2 Cl 0.72510(8) -0.01235(6) 0.51764(3) 0.0622(2) Uani 1 1 d . . . . .
Cl3 Cl 0.80765(5) 0.69869(6) 0.45223(3) 0.05286(17) Uani 1 1 d . . . . .
Cl4 Cl 0.97658(6) 0.71760(7) 0.52579(3) 0.0661(2) Uani 1 1 d . . . . .
C92 C 0.9142(2) 0.6295(2) 0.49086(12) 0.0487(6) Uani 1 1 d . . . . .
H92A H 0.8839 0.5767 0.5187 0.058 Uiso 1 1 calc R U . . .
H92B H 0.9708 0.5886 0.4652 0.058 Uiso 1 1 calc R U . . .
C91 C 0.7530(3) 0.1204(2) 0.50594(10) 0.0494(6) Uani 1 1 d . . . . .
H91A H 0.8163 0.1285 0.5268 0.059 Uiso 1 1 calc R U . . .
H91B H 0.6881 0.1711 0.5204 0.059 Uiso 1 1 calc R U . . .
O1 O 0.58316(13) 1.08978(13) 0.17648(8) 0.0466(4) Uani 1 1 d . . . . .
C1 C 0.70078(15) 0.92286(16) 0.18438(8) 0.0243(4) Uani 1 1 d . . . . .
C7 C 0.66724(16) 1.04157(16) 0.19483(8) 0.0270(4) Uani 1 1 d . . . . .


_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
O5 C65 1.221(2) . ?
O3 C33 1.216(2) . ?
O6 C78 1.213(2) . ?
O4 C52 1.213(2) . ?
C51 C50 1.401(3) . ?
C51 C46 1.405(3) . ?
C51 C85 1.492(3) . ?
C49 C48 1.397(3) . ?
C49 C50 1.398(3) . ?
C49 C72 1.494(3) . ?
C48 C47 1.403(3) . ?
C48 C65 1.510(2) . ?
C33 C34 1.493(3) . ?
C33 C5 1.509(3) . ?
C65 C66 1.482(3) . ?
C78 C79 1.483(3) . ?
C78 C50 1.515(3) . ?
O2 C20 1.208(3) . ?
C72 C73 1.389(3) . ?
C72 C77 1.394(3) . ?
C27 C32 1.392(3) . ?
C27 C28 1.398(3) . ?
C27 C4 1.493(3) . ?
C79 C84 1.395(3) . ?
C79 C80 1.395(3) . ?
C47 C46 1.403(3) . ?
C47 C59 1.499(3) . ?
C90 C89 1.386(3) . ?
C90 C85 1.392(3) . ?
C90 H90 0.9500 . ?
C4 C3 1.400(3) . ?
C4 C5 1.407(3) . ?
C52 C53 1.493(3) . ?
C52 C46 1.514(3) . ?
C20 C21 1.481(3) . ?
C20 C3 1.521(3) . ?
C34 C35 1.393(3) . ?
C34 C39 1.395(3) . ?
C39 C38 1.388(3) . ?
C39 H39 0.9500 . ?
C2 C1 1.397(3) . ?
C2 C3 1.400(3) . ?
C2 C14 1.494(3) . ?
C6 C5 1.396(3) . ?
C6 C1 1.398(3) . ?
C6 C40 1.502(3) . ?
C59 C60 1.394(3) . ?
C59 C64 1.394(3) . ?
C66 C67 1.395(3) . ?
C66 C71 1.395(3) . ?
C54 C55 1.387(3) . ?
C54 C53 1.392(3) . ?
C54 H54 0.9500 . ?
C64 C63 1.390(3) . ?
C64 H64 0.9500 . ?
C40 C41 1.386(3) . ?
C40 C45 1.386(3) . ?
C67 C68 1.385(3) . ?
C67 H67 0.9500 . ?
C53 C58 1.392(3) . ?
C71 C70 1.381(3) . ?
C71 H71 0.9500 . ?
C85 C86 1.395(3) . ?
C60 C61 1.390(3) . ?
C60 H60 0.9500 . ?
C32 C31 1.386(3) . ?
C32 H32 0.9500 . ?
C21 C26 1.386(3) . ?
C21 C22 1.395(3) . ?
C80 C81 1.386(3) . ?
C80 H80 0.9500 . ?
C62 C61 1.381(3) . ?
C62 C63 1.385(3) . ?
C62 H62 0.9500 . ?
C44 C43 1.375(3) . ?
C44 C45 1.389(3) . ?
C44 H44 0.9500 . ?
C61 H61 0.9500 . ?
C45 H45 0.9500 . ?
C77 C76 1.392(3) . ?
C77 H77 0.9500 . ?
C8 C13 1.389(3) . ?
C8 C9 1.391(3) . ?
C8 C7 1.479(3) . ?
C84 C83 1.379(3) . ?
C84 H84 0.9500 . ?
C38 C37 1.378(3) . ?
C38 H38 0.9500 . ?
C28 C29 1.383(3) . ?
C28 H28 0.9500 . ?
C55 C56 1.376(4) . ?
C55 H55 0.9500 . ?
C35 C36 1.382(3) . ?
C35 H35 0.9500 . ?
C70 C69 1.389(3) . ?
C70 H70 0.9500 . ?
C26 C25 1.382(3) . ?
C26 H26 0.9500 . ?
C14 C15 1.362(3) . ?
C14 C19 1.368(3) . ?
C43 C42 1.378(3) . ?
C43 H43 0.9500 . ?
C63 H63 0.9500 . ?
C68 C69 1.381(3) . ?
C68 H68 0.9500 . ?
C36 C37 1.385(3) . ?
C36 H36 0.9500 . ?
C73 C74 1.384(3) . ?
C73 H73 0.9500 . ?
C81 C82 1.378(4) . ?
C81 H81 0.9500 . ?
C69 H69 0.9500 . ?
C9 C10 1.386(4) . ?
C9 H9 0.9500 . ?
C86 C87 1.382(3) . ?
C86 H86 0.9500 . ?
C31 C30 1.383(3) . ?
C31 H31 0.9500 . ?
C87 C88 1.383(3) . ?
C87 H87 0.9500 . ?
C89 C88 1.380(3) . ?
C89 H89 0.9500 . ?
C37 H37 0.9500 . ?
C22 C23 1.375(4) . ?
C22 H22 0.9500 . ?
C41 C42 1.389(3) . ?
C41 H41 0.9500 . ?
C17 C18 1.346(4) . ?
C17 C16 1.360(4) . ?
C17 H17 0.9500 . ?
C15 C16 1.384(4) . ?
C15 H15 0.9500 . ?
C42 H42 0.9500 . ?
C75 C76 1.376(4) . ?
C75 C74 1.381(4) . ?
C75 H75 0.9500 . ?
C56 C57 1.371(4) . ?
C56 H56 0.9500 . ?
C29 C30 1.382(4) . ?
C29 H29 0.9500 . ?
C88 H88 0.9500 . ?
C30 H30 0.9500 . ?
C25 C24 1.382(4) . ?
C25 H25 0.9500 . ?
C24 C23 1.376(4) . ?
C24 H24 0.9500 . ?
C74 H74 0.9500 . ?
C83 C82 1.386(4) . ?
C83 H83 0.9500 . ?
C11 C12 1.377(5) . ?
C11 C10 1.380(5) . ?
C11 H11 0.9500 . ?
C76 H76 0.9500 . ?
C58 C57 1.392(4) . ?
C58 H58 0.9500 . ?
C13 C12 1.387(4) . ?
C13 H13 0.9500 . ?
C82 H82 0.9500 . ?
C19 C18 1.390(4) . ?
C19 H19 0.9500 . ?
C10 H10 0.9500 . ?
C18 H18 0.9500 . ?
C23 H23 0.9500 . ?
C57 H57 0.9500 . ?
C16 H16 0.9500 . ?
C12 H12 0.9500 . ?
Cl1 C91 1.768(3) . ?
Cl2 C91 1.748(3) . ?
Cl3 C92 1.755(3) . ?
Cl4 C92 1.753(3) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
O1 C7 1.216(2) . ?
C1 C7 1.514(3) . ?

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
C50 C51 C46 118.45(17) . . ?
C50 C51 C85 119.46(16) . . ?
C46 C51 C85 121.97(16) . . ?
C48 C49 C50 119.28(17) . . ?
C48 C49 C72 120.92(16) . . ?
C50 C49 C72 119.81(16) . . ?
C49 C48 C47 120.98(17) . . ?
C49 C48 C65 117.33(16) . . ?
C47 C48 C65 121.69(16) . . ?
O3 C33 C34 121.93(18) . . ?
O3 C33 C5 120.00(17) . . ?
C34 C33 C5 118.03(16) . . ?
O5 C65 C66 121.96(17) . . ?
O5 C65 C48 119.60(17) . . ?
C66 C65 C48 118.37(15) . . ?
O6 C78 C79 122.32(17) . . ?
O6 C78 C50 121.08(18) . . ?
C79 C78 C50 116.57(16) . . ?
C49 C50 C51 121.25(17) . . ?
C49 C50 C78 116.75(16) . . ?
C51 C50 C78 121.91(16) . . ?
C73 C72 C77 119.41(19) . . ?
C73 C72 C49 120.71(18) . . ?
C77 C72 C49 119.87(18) . . ?
C32 C27 C28 118.34(18) . . ?
C32 C27 C4 120.94(17) . . ?
C28 C27 C4 120.72(17) . . ?
C84 C79 C80 119.61(19) . . ?
C84 C79 C78 118.94(18) . . ?
C80 C79 C78 121.44(17) . . ?
C48 C47 C46 118.69(17) . . ?
C48 C47 C59 119.55(16) . . ?
C46 C47 C59 121.67(16) . . ?
C89 C90 C85 120.72(19) . . ?
C89 C90 H90 119.6 . . ?
C85 C90 H90 119.6 . . ?
C3 C4 C5 118.42(17) . . ?
C3 C4 C27 120.96(16) . . ?
C5 C4 C27 120.62(17) . . ?
O4 C52 C53 122.38(18) . . ?
O4 C52 C46 120.28(18) . . ?
C53 C52 C46 117.34(16) . . ?
C47 C46 C51 121.34(17) . . ?
C47 C46 C52 119.55(16) . . ?
C51 C46 C52 119.10(16) . . ?
O2 C20 C21 122.12(18) . . ?
O2 C20 C3 119.92(19) . . ?
C21 C20 C3 117.95(17) . . ?
C35 C34 C39 119.51(18) . . ?
C35 C34 C33 119.02(17) . . ?
C39 C34 C33 121.45(17) . . ?
C38 C39 C34 119.74(19) . . ?
C38 C39 H39 120.1 . . ?
C34 C39 H39 120.1 . . ?
C1 C2 C3 118.68(18) . . ?
C1 C2 C14 119.35(18) . . ?
C3 C2 C14 121.84(17) . . ?
C2 C3 C4 121.55(17) . . ?
C2 C3 C20 118.23(17) . . ?
C4 C3 C20 120.20(17) . . ?
C5 C6 C1 119.42(17) . . ?
C5 C6 C40 121.25(17) . . ?
C1 C6 C40 119.26(17) . . ?
C60 C59 C64 118.78(18) . . ?
C60 C59 C47 119.82(17) . . ?
C64 C59 C47 121.37(17) . . ?
C6 C5 C4 120.84(18) . . ?
C6 C5 C33 118.15(16) . . ?
C4 C5 C33 121.01(17) . . ?
C67 C66 C71 119.62(19) . . ?
C67 C66 C65 121.15(17) . . ?
C71 C66 C65 119.21(17) . . ?
C55 C54 C53 120.2(2) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C63 C64 C59 120.4(2) . . ?
C63 C64 H64 119.8 . . ?
C59 C64 H64 119.8 . . ?
C41 C40 C45 118.95(18) . . ?
C41 C40 C6 121.41(18) . . ?
C45 C40 C6 119.51(17) . . ?
C68 C67 C66 119.89(19) . . ?
C68 C67 H67 120.1 . . ?
C66 C67 H67 120.1 . . ?
C58 C53 C54 119.1(2) . . ?
C58 C53 C52 119.32(19) . . ?
C54 C53 C52 121.61(17) . . ?
C70 C71 C66 120.1(2) . . ?
C70 C71 H71 119.9 . . ?
C66 C71 H71 119.9 . . ?
C90 C85 C86 118.49(18) . . ?
C90 C85 C51 120.21(17) . . ?
C86 C85 C51 121.28(17) . . ?
C61 C60 C59 120.58(19) . . ?
C61 C60 H60 119.7 . . ?
C59 C60 H60 119.7 . . ?
C31 C32 C27 120.86(19) . . ?
C31 C32 H32 119.6 . . ?
C27 C32 H32 119.6 . . ?
C26 C21 C22 119.0(2) . . ?
C26 C21 C20 122.38(18) . . ?
C22 C21 C20 118.6(2) . . ?
C81 C80 C79 120.0(2) . . ?
C81 C80 H80 120.0 . . ?
C79 C80 H80 120.0 . . ?
C61 C62 C63 119.96(19) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C43 C44 C45 120.0(2) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C62 C61 C60 120.1(2) . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C40 C45 C44 120.57(19) . . ?
C40 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C76 C77 C72 119.7(2) . . ?
C76 C77 H77 120.1 . . ?
C72 C77 H77 120.1 . . ?
C13 C8 C9 120.6(2) . . ?
C13 C8 C7 118.5(2) . . ?
C9 C8 C7 120.9(2) . . ?
C83 C84 C79 119.9(2) . . ?
C83 C84 H84 120.1 . . ?
C79 C84 H84 120.1 . . ?
C37 C38 C39 120.3(2) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C29 C28 C27 120.5(2) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C56 C55 C54 120.2(2) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C36 C35 C34 120.2(2) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C71 C70 C69 119.9(2) . . ?
C71 C70 H70 120.1 . . ?
C69 C70 H70 120.1 . . ?
C25 C26 C21 120.4(2) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C15 C14 C19 117.8(2) . . ?
C15 C14 C2 119.08(19) . . ?
C19 C14 C2 123.1(2) . . ?
C44 C43 C42 120.0(2) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C62 C63 C64 120.2(2) . . ?
C62 C63 H63 119.9 . . ?
C64 C63 H63 119.9 . . ?
C69 C68 C67 120.1(2) . . ?
C69 C68 H68 119.9 . . ?
C67 C68 H68 119.9 . . ?
C35 C36 C37 120.0(2) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C74 C73 C72 120.4(2) . . ?
C74 C73 H73 119.8 . . ?
C72 C73 H73 119.8 . . ?
C82 C81 C80 119.9(2) . . ?
C82 C81 H81 120.0 . . ?
C80 C81 H81 120.0 . . ?
C68 C69 C70 120.4(2) . . ?
C68 C69 H69 119.8 . . ?
C70 C69 H69 119.8 . . ?
C10 C9 C8 119.3(3) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C87 C86 C85 120.6(2) . . ?
C87 C86 H86 119.7 . . ?
C85 C86 H86 119.7 . . ?
C30 C31 C32 120.3(2) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C86 C87 C88 120.3(2) . . ?
C86 C87 H87 119.9 . . ?
C88 C87 H87 119.9 . . ?
C88 C89 C90 120.1(2) . . ?
C88 C89 H89 119.9 . . ?
C90 C89 H89 119.9 . . ?
C38 C37 C36 120.2(2) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C23 C22 C21 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C40 C41 C42 120.3(2) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C18 C17 C16 118.2(2) . . ?
C18 C17 H17 120.9 . . ?
C16 C17 H17 120.9 . . ?
C14 C15 C16 121.1(2) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C43 C42 C41 120.1(2) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C76 C75 C74 120.3(2) . . ?
C76 C75 H75 119.8 . . ?
C74 C75 H75 119.8 . . ?
C57 C56 C55 120.1(2) . . ?
C57 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
C30 C29 C28 120.6(2) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C89 C88 C87 119.8(2) . . ?
C89 C88 H88 120.1 . . ?
C87 C88 H88 120.1 . . ?
C29 C30 C31 119.5(2) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C24 C25 C26 120.0(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C23 C24 C25 119.9(2) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C75 C74 C73 119.9(2) . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C84 C83 C82 120.2(2) . . ?
C84 C83 H83 119.9 . . ?
C82 C83 H83 119.9 . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C75 C76 C77 120.2(2) . . ?
C75 C76 H76 119.9 . . ?
C77 C76 H76 119.9 . . ?
C53 C58 C57 119.9(2) . . ?
C53 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C12 C13 C8 119.3(3) . . ?
C12 C13 H13 120.3 . . ?
C8 C13 H13 120.3 . . ?
C81 C82 C83 120.4(2) . . ?
C81 C82 H82 119.8 . . ?
C83 C82 H82 119.8 . . ?
C14 C19 C18 120.5(2) . . ?
C14 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C17 C18 C19 121.5(2) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C22 C23 C24 120.5(2) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C56 C57 C58 120.4(2) . . ?
C56 C57 H57 119.8 . . ?
C58 C57 H57 119.8 . . ?
C17 C16 C15 120.9(3) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C11 C12 C13 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
Cl4 C92 Cl3 112.25(14) . . ?
Cl4 C92 H92A 109.2 . . ?
Cl3 C92 H92A 109.2 . . ?
Cl4 C92 H92B 109.2 . . ?
Cl3 C92 H92B 109.2 . . ?
H92A C92 H92B 107.9 . . ?
Cl2 C91 Cl1 111.33(14) . . ?
Cl2 C91 H91A 109.4 . . ?
Cl1 C91 H91A 109.4 . . ?
Cl2 C91 H91B 109.4 . . ?
Cl1 C91 H91B 109.4 . . ?
H91A C91 H91B 108.0 . . ?
C2 C1 C6 120.97(18) . . ?
C2 C1 C7 119.38(18) . . ?
C6 C1 C7 119.62(17) . . ?
O1 C7 C8 122.56(19) . . ?
O1 C7 C1 118.47(18) . . ?
C8 C7 C1 118.97(17) . . ?

_refine_diff_density_max         0.632
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_1_sq
_database_code_depnum_ccdc_archive 'CCDC 1553504'
_audit_update_record             
;
2018-01-15 deposited with the CCDC.
2018-01-15 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            'C27 H12 O13 Ru3'
_chemical_formula_weight         847.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   36.9032(8)
_cell_length_b                   36.9032(8)
_cell_length_c                   8.9609(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12203.4(8)
_cell_formula_units_Z            16
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    47665
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.11

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_F_000             6560
_exptl_transmission_factor_min   0.6072
_exptl_transmission_factor_max   0.7455
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.529
_shelx_estimated_absorpt_T_min   0.803
_shelx_estimated_absorpt_T_max   0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58124
_diffrn_reflns_av_unetI/netI     0.0106
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.339
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5992
_reflns_number_gt                5765
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.0196P)²+28.5955P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5992
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0187
_refine_ls_wR_factor_ref         0.0462
_refine_ls_wR_factor_gt          0.0456
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.003
_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 0.44704(2) 0.14130(2) 0.04047(2) 0.01342(4) Uani 1 1 d . . . . .
Ru2 Ru 0.38251(2) 0.18316(2) 0.06165(2) 0.01529(5) Uani 1 1 d . . . . .
Ru3 Ru 0.40841(2) 0.14675(2) 0.30184(2) 0.01547(5) Uani 1 1 d . . . . .
O5 O 0.50159(4) 0.11595(5) 0.27539(19) 0.0340(4) Uani 1 1 d . . . . .
O8 O 0.33752(5) 0.19838(5) -0.21901(19) 0.0318(4) Uani 1 1 d . . . . .
O6 O 0.50092(5) 0.20488(5) -0.0035(2) 0.0368(4) Uani 1 1 d . . . . .
O10 O 0.42350(5) 0.25589(4) 0.1003(2) 0.0385(4) Uani 1 1 d . . . . .
O4 O 0.47596(4) 0.08649(4) -0.19010(17) 0.0251(3) Uani 1 1 d . . . . .
O9 O 0.32113(5) 0.20880(5) 0.2597(2) 0.0388(4) Uani 1 1 d . . . . .
C10 C 0.40245(5) 0.10913(5) 0.1113(2) 0.0148(4) Uani 1 1 d . . . . .
C11 C 0.37032(5) 0.12904(5) 0.1096(2) 0.0158(4) Uani 1 1 d . . . . .
C24 C 0.40835(6) 0.22951(6) 0.0806(3) 0.0243(5) Uani 1 1 d . . . . .
C9 C 0.40660(5) 0.06896(5) 0.1289(2) 0.0173(4) Uani 1 1 d . . . . .
C18 C 0.46558(5) 0.10607(5) -0.1033(2) 0.0180(4) Uani 1 1 d . . . . .
C23 C 0.34478(6) 0.19929(6) 0.1889(3) 0.0247(5) Uani 1 1 d . . . . .
C19 C 0.47885(6) 0.12494(6) 0.1990(2) 0.0222(4) Uani 1 1 d . . . . .
C22 C 0.35404(6) 0.19261(5) -0.1151(3) 0.0220(4) Uani 1 1 d . . . . .
C12 C 0.33355(5) 0.11322(5) 0.1371(2) 0.0185(4) Uani 1 1 d . . . . .
C20 C 0.48141(6) 0.18156(6) 0.0122(2) 0.0216(4) Uani 1 1 d . . . . .
O1 O 0.44157(4) -0.00193(4) 0.09985(19) 0.0255(3) Uani 1 1 d . . . . .
O3 O 0.41220(4) 0.05510(4) 0.25028(18) 0.0268(3) Uani 1 1 d . . . . .
O11 O 0.44318(6) 0.09310(5) 0.5203(2) 0.0430(5) Uani 1 1 d . . . . .
O7 O 0.41492(4) 0.16430(5) -0.26087(18) 0.0333(4) Uani 1 1 d . . . . .
C25 C 0.43002(6) 0.11172(6) 0.4356(2) 0.0268(5) Uani 1 1 d . . . . .
C21 C 0.41804(5) 0.16105(6) -0.1339(2) 0.0200(4) Uani 1 1 d . . . . .
O12 O 0.34405(5) 0.15125(6) 0.5101(2) 0.0478(5) Uani 1 1 d . . . . .
C26 C 0.36826(6) 0.15007(7) 0.4324(3) 0.0291(5) Uani 1 1 d . . . . .
C2 C 0.42366(6) 0.01338(6) -0.0221(3) 0.0233(4) Uani 1 1 d . . . . .
C1 C 0.40595(5) 0.04696(5) -0.0121(2) 0.0197(4) Uani 1 1 d . . . . .
C6 C 0.38748(6) 0.05950(6) -0.1374(3) 0.0263(5) Uani 1 1 d . . . . .
H6 H 0.3755 0.0822 -0.1338 0.032 Uiso 1 1 calc R U . . .
C5 C 0.38648(8) 0.03911(7) -0.2675(3) 0.0379(6) Uani 1 1 d . . . . .
H5 H 0.3736 0.0478 -0.3519 0.045 Uiso 1 1 calc R U . . .
O2 O 0.48479(4) 0.04103(4) 0.0904(2) 0.0328(4) Uani 1 1 d . . . . .
C7 C 0.47128(6) 0.01594(6) 0.1535(3) 0.0249(5) Uani 1 1 d . . . . .
C13 C 0.32735(6) 0.08628(6) 0.2435(3) 0.0282(5) Uani 1 1 d . . . . .
H13 H 0.3471 0.0771 0.3002 0.034 Uiso 1 1 calc R U . . .
C16 C 0.26929(7) 0.11199(8) 0.0808(3) 0.0401(6) Uani 1 1 d . . . . .
H16 H 0.2494 0.1209 0.0242 0.048 Uiso 1 1 calc R U . . .
C8 C 0.48365(8) -0.00047(7) 0.2971(3) 0.0391(6) Uani 1 1 d . . . . .
H8A H 0.4920 -0.0253 0.2786 0.059 Uiso 1 1 d R U . . .
H8B H 0.4634 -0.0009 0.3679 0.059 Uiso 1 1 d R U . . .
H8C H 0.5036 0.0139 0.3388 0.059 Uiso 1 1 d R U . . .
C14 C 0.29271(7) 0.07275(7) 0.2674(3) 0.0362(6) Uani 1 1 d . . . . .
H14 H 0.2889 0.0545 0.3407 0.043 Uiso 1 1 calc R U . . .
C17 C 0.30394(6) 0.12590(7) 0.0569(3) 0.0300(5) Uani 1 1 d . . . . .
H17 H 0.3074 0.1444 -0.0156 0.036 Uiso 1 1 calc R U . . .
C3 C 0.42303(7) -0.00678(6) -0.1519(3) 0.0341(6) Uani 1 1 d . . . . .
H3 H 0.4354 -0.0293 -0.1567 0.041 Uiso 1 1 calc R U . . .
C4 C 0.40433(8) 0.00599(7) -0.2745(3) 0.0418(7) Uani 1 1 d . . . . .
H4 H 0.4037 -0.0079 -0.3637 0.050 Uiso 1 1 calc R U . . .
C15 C 0.26375(6) 0.08550(7) 0.1857(3) 0.0368(6) Uani 1 1 d . . . . .
H15 H 0.2401 0.0760 0.2020 0.044 Uiso 1 1 calc R U . . .
O13 O 0.44492(5) 0.21484(5) 0.4250(2) 0.0367(4) Uani 1 1 d . . . . .
C27 C 0.43131(6) 0.18934(6) 0.3817(2) 0.0233(5) Uani 1 1 d . . . . .


_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 C19 1.939(2) . ?
Ru1 C18 1.954(2) . ?
Ru1 C20 1.970(2) . ?
Ru1 C21 2.029(2) . ?
Ru1 C10 2.1261(19) . ?
Ru1 Ru3 2.7493(2) . ?
Ru1 Ru2 2.8450(2) . ?
Ru2 C23 1.895(2) . ?
Ru2 C22 1.933(2) . ?
Ru2 C24 1.966(2) . ?
Ru2 C11 2.0918(19) . ?
Ru2 C21 2.336(2) . ?
Ru2 Ru3 2.7114(2) . ?
Ru3 C26 1.891(2) . ?
Ru3 C27 1.923(2) . ?
Ru3 C25 1.935(2) . ?
Ru3 C10 2.2117(19) . ?
Ru3 C11 2.3172(19) . ?
O5 C19 1.133(3) . ?
O8 C22 1.133(3) . ?
O6 C20 1.131(3) . ?
O10 C24 1.136(3) . ?
O4 C18 1.129(3) . ?
O9 C23 1.135(3) . ?
C10 C11 1.395(3) . ?
C10 C9 1.499(3) . ?
C11 C12 1.498(3) . ?
C9 O3 1.219(3) . ?
C9 C1 1.502(3) . ?
C12 C17 1.389(3) . ?
C12 C13 1.396(3) . ?
O1 C7 1.367(3) . ?
O1 C2 1.397(3) . ?
O11 C25 1.133(3) . ?
O7 C21 1.150(3) . ?
O12 C26 1.134(3) . ?
C2 C3 1.380(3) . ?
C2 C1 1.404(3) . ?
C1 C6 1.393(3) . ?
C6 C5 1.388(3) . ?
C5 C4 1.390(4) . ?
O2 C7 1.194(3) . ?
C7 C8 1.494(3) . ?
C13 C14 1.389(3) . ?
C16 C15 1.372(4) . ?
C16 C17 1.395(3) . ?
C14 C15 1.378(4) . ?
C3 C4 1.380(4) . ?
O13 C27 1.135(3) . ?

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
C19 Ru1 C18 93.67(9) . . ?
C19 Ru1 C20 86.52(9) . . ?
C18 Ru1 C20 101.04(9) . . ?
C19 Ru1 C21 174.34(9) . . ?
C18 Ru1 C21 85.18(8) . . ?
C20 Ru1 C21 88.26(8) . . ?
C19 Ru1 C10 94.36(8) . . ?
C18 Ru1 C10 95.52(8) . . ?
C20 Ru1 C10 163.33(8) . . ?
C21 Ru1 C10 91.27(8) . . ?
C19 Ru1 Ru3 73.30(6) . . ?
C18 Ru1 Ru3 142.37(6) . . ?
C20 Ru1 Ru3 112.86(6) . . ?
C21 Ru1 Ru3 110.86(6) . . ?
C10 Ru1 Ru3 52.06(5) . . ?
C19 Ru1 Ru2 128.82(7) . . ?
C18 Ru1 Ru2 134.29(6) . . ?
C20 Ru1 Ru2 97.93(6) . . ?
C21 Ru1 Ru2 54.19(6) . . ?
C10 Ru1 Ru2 68.62(5) . . ?
Ru3 Ru1 Ru2 57.951(6) . . ?
C23 Ru2 C22 92.12(9) . . ?
C23 Ru2 C24 91.79(10) . . ?
C22 Ru2 C24 100.23(9) . . ?
C23 Ru2 C11 91.05(9) . . ?
C22 Ru2 C11 102.93(8) . . ?
C24 Ru2 C11 156.54(8) . . ?
C23 Ru2 C21 166.73(8) . . ?
C22 Ru2 C21 75.72(8) . . ?
C24 Ru2 C21 95.54(9) . . ?
C11 Ru2 C21 86.63(7) . . ?
C23 Ru2 Ru3 86.39(7) . . ?
C22 Ru2 Ru3 158.70(6) . . ?
C24 Ru2 Ru3 101.05(6) . . ?
C11 Ru2 Ru3 55.91(5) . . ?
C21 Ru2 Ru3 102.97(5) . . ?
C23 Ru2 Ru1 145.64(7) . . ?
C22 Ru2 Ru1 119.89(6) . . ?
C24 Ru2 Ru1 94.14(6) . . ?
C11 Ru2 Ru1 71.04(5) . . ?
C21 Ru2 Ru1 44.79(5) . . ?
Ru3 Ru2 Ru1 59.255(6) . . ?
C26 Ru3 C27 93.51(10) . . ?
C26 Ru3 C25 89.04(10) . . ?
C27 Ru3 C25 97.73(9) . . ?
C26 Ru3 C10 116.11(9) . . ?
C27 Ru3 C10 147.59(8) . . ?
C25 Ru3 C10 95.72(8) . . ?
C26 Ru3 C11 90.17(8) . . ?
C27 Ru3 C11 140.70(8) . . ?
C25 Ru3 C11 121.47(8) . . ?
C10 Ru3 C11 35.78(7) . . ?
C26 Ru3 Ru2 100.53(7) . . ?
C27 Ru3 Ru2 92.59(6) . . ?
C25 Ru3 Ru2 165.49(7) . . ?
C10 Ru3 Ru2 70.32(5) . . ?
C11 Ru3 Ru2 48.38(5) . . ?
C26 Ru3 Ru1 159.66(7) . . ?
C27 Ru3 Ru1 98.56(7) . . ?
C25 Ru3 Ru1 105.36(7) . . ?
C10 Ru3 Ru1 49.30(5) . . ?
C11 Ru3 Ru1 70.16(5) . . ?
Ru2 Ru3 Ru1 62.794(6) . . ?
C11 C10 C9 127.53(17) . . ?
C11 C10 Ru1 111.12(13) . . ?
C9 C10 Ru1 120.32(13) . . ?
C11 C10 Ru3 76.24(11) . . ?
C9 C10 Ru3 121.96(13) . . ?
Ru1 C10 Ru3 78.63(6) . . ?
C10 C11 C12 124.24(17) . . ?
C10 C11 Ru2 108.82(13) . . ?
C12 C11 Ru2 126.94(14) . . ?
C10 C11 Ru3 67.98(11) . . ?
C12 C11 Ru3 122.48(13) . . ?
Ru2 C11 Ru3 75.71(6) . . ?
O10 C24 Ru2 176.0(2) . . ?
O3 C9 C10 121.77(19) . . ?
O3 C9 C1 121.74(18) . . ?
C10 C9 C1 116.37(17) . . ?
O4 C18 Ru1 177.70(19) . . ?
O9 C23 Ru2 176.88(19) . . ?
O5 C19 Ru1 169.24(19) . . ?
O8 C22 Ru2 179.4(2) . . ?
C17 C12 C13 117.68(19) . . ?
C17 C12 C11 119.73(19) . . ?
C13 C12 C11 122.58(18) . . ?
O6 C20 Ru1 179.4(2) . . ?
C7 O1 C2 117.36(16) . . ?
O11 C25 Ru3 175.3(2) . . ?
O7 C21 Ru1 148.43(17) . . ?
O7 C21 Ru2 130.53(16) . . ?
Ru1 C21 Ru2 81.02(7) . . ?
O12 C26 Ru3 178.5(2) . . ?
C3 C2 O1 116.7(2) . . ?
C3 C2 C1 121.5(2) . . ?
O1 C2 C1 121.8(2) . . ?
C6 C1 C2 118.0(2) . . ?
C6 C1 C9 120.42(19) . . ?
C2 C1 C9 121.57(19) . . ?
C5 C6 C1 120.7(2) . . ?
C6 C5 C4 120.1(2) . . ?
O2 C7 O1 122.9(2) . . ?
O2 C7 C8 126.5(2) . . ?
O1 C7 C8 110.6(2) . . ?
C14 C13 C12 120.8(2) . . ?
C15 C16 C17 120.3(2) . . ?
C15 C14 C13 120.6(2) . . ?
C12 C17 C16 121.2(2) . . ?
C4 C3 C2 119.7(2) . . ?
C3 C4 C5 120.1(2) . . ?
C16 C15 C14 119.5(2) . . ?
O13 C27 Ru3 178.1(2) . . ?

_refine_diff_density_max         0.540
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.068



####################################################################### 
# 
# 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_1_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1553521'
_audit_update_record             
;
2018-01-15 deposited with the CCDC.
2018-01-15 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            'C25 H10 O11 Ru3'
_chemical_formula_weight         789.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.7751(4)
_cell_length_b                   31.4886(14)
_cell_length_c                   12.3317(4)
_cell_angle_alpha                90
_cell_angle_beta                 131.320(2)
_cell_angle_gamma                90
_cell_volume                     2559.10(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    29938
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      26.38

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.049
_exptl_crystal_F_000             1520
_exptl_transmission_factor_min   0.6859
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.809
_shelx_estimated_absorpt_T_min   0.749
_shelx_estimated_absorpt_T_max   0.826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56565
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.292
_diffrn_reflns_theta_max         26.398
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5244
_reflns_number_gt                4753
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.0022P)²+6.5484P] 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         5244
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.0532
_refine_ls_wR_factor_gt          0.0519
_refine_ls_goodness_of_fit_ref   1.266
_refine_ls_restrained_S_all      1.266
_refine_ls_shift/su_max          0.002
_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 0.63760(4) 0.81116(2) 0.88693(3) 0.01557(7) Uani 1 1 d . . . . .
Ru2 Ru 0.31556(4) 0.83626(2) 0.59578(3) 0.01791(7) Uani 1 1 d . . . . .
Ru3 Ru 0.28365(4) 0.84494(2) 0.79987(3) 0.01635(7) Uani 1 1 d . . . . .
O1 O 0.6845(4) 0.90659(9) 1.0933(3) 0.0333(7) Uani 1 1 d . . . . .
O2 O 1.0972(4) 0.82624(9) 1.1264(3) 0.0420(8) Uani 1 1 d . . . . .
O3 O 0.6312(6) 0.71325(9) 0.8600(4) 0.0513(9) Uani 1 1 d . . . . .
O4 O 0.6341(5) 0.78556(11) 1.1237(4) 0.0506(9) Uani 1 1 d . . . . .
O5 O 0.7570(5) 0.81607(10) 0.7024(3) 0.0435(8) Uani 1 1 d . . . . .
O6 O 0.4185(5) 0.86586(10) 0.4138(3) 0.0458(8) Uani 1 1 d . . . . .
O7 O -0.1192(4) 0.86693(10) 0.3754(3) 0.0438(8) Uani 1 1 d . . . . .
O8 O 0.1768(5) 0.74345(9) 0.4976(3) 0.0439(8) Uani 1 1 d . . . . .
O9 O -0.0991(4) 0.89782(9) 0.6307(3) 0.0386(7) Uani 1 1 d . . . . .
O10 O 0.3557(5) 0.86170(9) 1.0767(3) 0.0364(7) Uani 1 1 d . . . . .
O11 O 0.0514(4) 0.76162(8) 0.7059(3) 0.0327(6) Uani 1 1 d . . . . .
C1 C 0.8729(5) 0.92367(11) 1.0240(4) 0.0232(8) Uani 1 1 d . . . . .
C2 C 1.0358(6) 0.93894(12) 1.1618(4) 0.0330(9) Uani 1 1 d . . . . .
H2 H 1.0330 0.9370 1.2357 0.040 Uiso 1 1 calc R U . . .
C3 C 1.2000(6) 0.95687(14) 1.1878(5) 0.0445(12) Uani 1 1 d . . . . .
H3 H 1.3101 0.9662 1.2802 0.053 Uiso 1 1 calc R U . . .
C4 C 1.2023(6) 0.96108(13) 1.0781(6) 0.0440(12) Uani 1 1 d . . . . .
H4 H 1.3130 0.9737 1.0963 0.053 Uiso 1 1 calc R U . . .
C5 C 1.0417(6) 0.94669(12) 0.9410(5) 0.0348(10) Uani 1 1 d . . . . .
H5 H 1.0435 0.9499 0.8669 0.042 Uiso 1 1 calc R U . . .
C6 C 0.8770(6) 0.92734(11) 0.9139(4) 0.0255(8) Uani 1 1 d . . . . .
H6 H 0.7701 0.9169 0.8223 0.031 Uiso 1 1 calc R U . . .
C7 C 0.6997(5) 0.90322(10) 1.0026(4) 0.0197(7) Uani 1 1 d . . . . .
C8 C 0.5616(5) 0.87624(10) 0.8710(4) 0.0163(7) Uani 1 1 d . . . . .
C9 C 0.4130(5) 0.88923(10) 0.7289(4) 0.0168(7) Uani 1 1 d . . . . .
C10 C 0.3501(5) 0.93469(10) 0.6907(4) 0.0204(7) Uani 1 1 d . . . . .
C11 C 0.3295(5) 0.96052(11) 0.7721(4) 0.0267(8) Uani 1 1 d . . . . .
H11 H 0.3492 0.9490 0.8500 0.032 Uiso 1 1 calc R U . . .
C12 C 0.2797(6) 1.00335(12) 0.7390(5) 0.0355(10) Uani 1 1 d . . . . .
H12 H 0.2648 1.0200 0.7937 0.043 Uiso 1 1 calc R U . . .
C13 C 0.2527(6) 1.02084(13) 0.6254(5) 0.0398(11) Uani 1 1 d . . . . .
H13 H 0.2222 1.0496 0.6044 0.048 Uiso 1 1 calc R U . . .
C14 C 0.2707(6) 0.99609(13) 0.5425(5) 0.0381(11) Uani 1 1 d . . . . .
H14 H 0.2511 1.0080 0.4650 0.046 Uiso 1 1 calc R U . . .
C15 C 0.3184(5) 0.95308(12) 0.5750(4) 0.0278(9) Uani 1 1 d . . . . .
H15 H 0.3292 0.9364 0.5180 0.033 Uiso 1 1 calc R U . . .
C16 C 0.9294(6) 0.82059(11) 1.0362(4) 0.0267(8) Uani 1 1 d . . . . .
C17 C 0.6338(6) 0.74897(12) 0.8662(4) 0.0272(8) Uani 1 1 d . . . . .
C18 C 0.6146(6) 0.79839(12) 1.0281(4) 0.0271(8) Uani 1 1 d . . . . .
C19 C 0.6634(6) 0.81809(11) 0.7376(4) 0.0250(8) Uani 1 1 d . . . . .
C20 C 0.3781(6) 0.85416(13) 0.4791(4) 0.0303(9) Uani 1 1 d . . . . .
C21 C 0.0432(6) 0.85573(12) 0.4594(4) 0.0275(9) Uani 1 1 d . . . . .
C22 C 0.2296(6) 0.77765(12) 0.5302(4) 0.0263(8) Uani 1 1 d . . . . .
C23 C 0.0450(6) 0.87809(12) 0.6943(4) 0.0257(8) Uani 1 1 d . . . . .
C24 C 0.3357(6) 0.85653(11) 0.9776(4) 0.0234(8) Uani 1 1 d . . . . .
C25 C 0.1354(5) 0.79312(11) 0.7419(4) 0.0221(8) Uani 1 1 d . . . . .


_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 C18 1.923(4) . ?
Ru1 C16 1.952(4) . ?
Ru1 C17 1.972(4) . ?
Ru1 C19 2.010(4) . ?
Ru1 C8 2.124(3) . ?
Ru1 Ru3 2.7436(4) . ?
Ru1 Ru2 2.8466(4) . ?
Ru2 C21 1.900(4) . ?
Ru2 C20 1.932(4) . ?
Ru2 C22 1.955(4) . ?
Ru2 C9 2.086(3) . ?
Ru2 C19 2.378(4) . ?
Ru2 Ru3 2.7236(4) . ?
Ru3 C23 1.890(4) . ?
Ru3 C25 1.907(4) . ?
Ru3 C24 1.955(4) . ?
Ru3 C8 2.205(3) . ?
Ru3 C9 2.305(3) . ?
O1 C7 1.216(4) . ?
O2 C16 1.129(5) . ?
O3 C17 1.127(4) . ?
O4 C18 1.147(5) . ?
O5 C19 1.157(5) . ?
O6 C20 1.134(5) . ?
O7 C21 1.131(5) . ?
O8 C22 1.136(4) . ?
O9 C23 1.135(4) . ?
O10 C24 1.126(4) . ?
O11 C25 1.137(4) . ?
C1 C6 1.387(5) . ?
C1 C2 1.398(5) . ?
C1 C7 1.505(5) . ?
C2 C3 1.374(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.373(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.390(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.492(5) . ?
C8 C9 1.386(5) . ?
C9 C10 1.494(5) . ?
C10 C15 1.387(5) . ?
C10 C11 1.394(5) . ?
C11 C12 1.393(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.372(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.375(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.396(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?

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
C18 Ru1 C16 92.00(17) . . ?
C18 Ru1 C17 84.65(15) . . ?
C16 Ru1 C17 99.94(16) . . ?
C18 Ru1 C19 174.15(15) . . ?
C16 Ru1 C19 88.63(16) . . ?
C17 Ru1 C19 89.51(15) . . ?
C18 Ru1 C8 94.08(14) . . ?
C16 Ru1 C8 94.41(14) . . ?
C17 Ru1 C8 165.62(15) . . ?
C19 Ru1 C8 91.67(14) . . ?
C18 Ru1 Ru3 70.54(11) . . ?
C16 Ru1 Ru3 138.72(11) . . ?
C17 Ru1 Ru3 114.60(12) . . ?
C19 Ru1 Ru3 112.50(11) . . ?
C8 Ru1 Ru3 52.00(9) . . ?
C18 Ru1 Ru2 126.14(12) . . ?
C16 Ru1 Ru2 137.64(11) . . ?
C17 Ru1 Ru2 101.21(11) . . ?
C19 Ru1 Ru2 55.45(11) . . ?
C8 Ru1 Ru2 68.03(9) . . ?
Ru3 Ru1 Ru2 58.281(10) . . ?
C21 Ru2 C20 93.25(17) . . ?
C21 Ru2 C22 91.27(17) . . ?
C20 Ru2 C22 100.89(16) . . ?
C21 Ru2 C9 93.49(15) . . ?
C20 Ru2 C9 100.51(15) . . ?
C22 Ru2 C9 157.76(14) . . ?
C21 Ru2 C19 169.29(15) . . ?
C20 Ru2 C19 76.12(15) . . ?
C22 Ru2 C19 91.96(15) . . ?
C9 Ru2 C19 87.34(13) . . ?
C21 Ru2 Ru3 87.07(12) . . ?
C20 Ru2 Ru3 155.80(12) . . ?
C22 Ru2 Ru3 103.30(11) . . ?
C9 Ru2 Ru3 55.36(9) . . ?
C19 Ru2 Ru3 102.10(9) . . ?
C21 Ru2 Ru1 145.81(12) . . ?
C20 Ru2 Ru1 119.12(12) . . ?
C22 Ru2 Ru1 92.88(11) . . ?
C9 Ru2 Ru1 71.33(9) . . ?
C19 Ru2 Ru1 44.12(9) . . ?
Ru3 Ru2 Ru1 58.967(10) . . ?
C23 Ru3 C25 92.45(16) . . ?
C23 Ru3 C24 90.10(16) . . ?
C25 Ru3 C24 100.17(15) . . ?
C23 Ru3 C8 117.30(14) . . ?
C25 Ru3 C8 146.41(14) . . ?
C24 Ru3 C8 95.28(14) . . ?
C23 Ru3 C9 90.20(14) . . ?
C25 Ru3 C9 139.50(14) . . ?
C24 Ru3 C9 120.24(14) . . ?
C8 Ru3 C9 35.72(12) . . ?
C23 Ru3 Ru2 99.32(12) . . ?
C25 Ru3 Ru2 91.65(11) . . ?
C24 Ru3 Ru2 164.58(11) . . ?
C8 Ru3 Ru2 69.58(9) . . ?
C9 Ru3 Ru2 48.15(8) . . ?
C23 Ru3 Ru1 159.57(11) . . ?
C25 Ru3 Ru1 97.53(11) . . ?
C24 Ru3 Ru1 105.51(11) . . ?
C8 Ru3 Ru1 49.37(8) . . ?
C9 Ru3 Ru1 70.67(8) . . ?
Ru2 Ru3 Ru1 62.752(10) . . ?
C6 C1 C2 119.7(4) . . ?
C6 C1 C7 122.7(3) . . ?
C2 C1 C7 117.7(4) . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C4 C3 C2 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.5(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 119.9(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 119.7(4) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
O1 C7 C8 123.1(3) . . ?
O1 C7 C1 120.8(3) . . ?
C8 C7 C1 115.8(3) . . ?
C9 C8 C7 128.1(3) . . ?
C9 C8 Ru1 112.2(2) . . ?
C7 C8 Ru1 118.0(2) . . ?
C9 C8 Ru3 76.0(2) . . ?
C7 C8 Ru3 125.3(2) . . ?
Ru1 C8 Ru3 78.63(11) . . ?
C8 C9 C10 121.6(3) . . ?
C8 C9 Ru2 108.3(2) . . ?
C10 C9 Ru2 130.1(2) . . ?
C8 C9 Ru3 68.23(19) . . ?
C10 C9 Ru3 121.9(2) . . ?
Ru2 C9 Ru3 76.49(11) . . ?
C15 C10 C11 117.7(3) . . ?
C15 C10 C9 120.4(3) . . ?
C11 C10 C9 121.9(3) . . ?
C12 C11 C10 121.2(4) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C13 C12 C11 119.8(4) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 120.3(4) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C15 119.8(4) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C10 C15 C14 121.2(4) . . ?
C10 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
O2 C16 Ru1 177.2(4) . . ?
O3 C17 Ru1 176.3(3) . . ?
O4 C18 Ru1 166.1(3) . . ?
O5 C19 Ru1 151.1(3) . . ?
O5 C19 Ru2 128.4(3) . . ?
Ru1 C19 Ru2 80.43(13) . . ?
O6 C20 Ru2 177.6(4) . . ?
O7 C21 Ru2 178.2(4) . . ?
O8 C22 Ru2 175.6(3) . . ?
O9 C23 Ru3 179.6(3) . . ?
O10 C24 Ru3 175.8(3) . . ?
O11 C25 Ru3 177.2(3) . . ?

_refine_diff_density_max         0.455
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.100

####################################################################### 
# 
# 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_1_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1553523'
_audit_update_record             
;
2018-01-15 deposited with the CCDC.
2018-01-15 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            'C36 H20 O8 Ru2'
_chemical_formula_weight         782.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.5241(3)
_cell_length_b                   11.9434(4)
_cell_length_c                   14.5637(5)
_cell_angle_alpha                81.2910(10)
_cell_angle_beta                 76.0060(10)
_cell_angle_gamma                82.1810(10)
_cell_volume                     1580.36(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    34213
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      26.38

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_F_000             776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.008
_shelx_estimated_absorpt_T_min   0.863
_shelx_estimated_absorpt_T_max   0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6971
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59747
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.216
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6198
_reflns_number_gt                5545
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.0235P)²+1.1539P] 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         6198
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0209
_refine_ls_wR_factor_ref         0.0511
_refine_ls_wR_factor_gt          0.0484
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_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 0.12917(2) 0.26418(2) 0.33143(2) 0.02390(5) Uani 1 1 d . . . . .
Ru2 Ru 0.24967(2) 0.32533(2) 0.14304(2) 0.02321(5) Uani 1 1 d . . . . .
C1 C 0.5515(2) 0.00259(17) 0.30559(14) 0.0246(4) Uani 1 1 d . . . . .
C2 C 0.6217(2) 0.04160(18) 0.21235(15) 0.0298(4) Uani 1 1 d . . . . .
H2 H 0.5761 0.1035 0.1772 0.036 Uiso 1 1 calc R U . . .
C3 C 0.7566(2) -0.0093(2) 0.17124(17) 0.0368(5) Uani 1 1 d . . . . .
H3 H 0.8035 0.0175 0.1079 0.044 Uiso 1 1 calc R U . . .
C4 C 0.8233(2) -0.0991(2) 0.22203(18) 0.0410(6) Uani 1 1 d . . . . .
H4 H 0.9159 -0.1344 0.1936 0.049 Uiso 1 1 calc R U . . .
C5 C 0.7557(3) -0.1377(2) 0.31407(18) 0.0421(6) Uani 1 1 d . . . . .
H5 H 0.8023 -0.1993 0.3488 0.050 Uiso 1 1 calc R U . . .
C6 C 0.6207(2) -0.08754(19) 0.35625(16) 0.0330(5) Uani 1 1 d . . . . .
H6 H 0.5751 -0.1146 0.4198 0.040 Uiso 1 1 calc R U . . .
C7 C 0.4079(2) 0.05787(17) 0.35383(13) 0.0244(4) Uani 1 1 d . . . . .
C8 C 0.3501(2) 0.16447(16) 0.29821(13) 0.0221(4) Uani 1 1 d . . . . .
C9 C 0.2907(2) 0.16467(16) 0.21832(13) 0.0218(4) Uani 1 1 d . . . . .
C10 C 0.2690(2) 0.05293(16) 0.19264(14) 0.0232(4) Uani 1 1 d . . . . .
C11 C 0.3229(2) 0.02758(18) 0.09948(14) 0.0277(4) Uani 1 1 d . . . . .
H11 H 0.3687 0.0832 0.0521 0.033 Uiso 1 1 calc R U . . .
C12 C 0.3104(2) -0.07814(19) 0.07519(15) 0.0327(5) Uani 1 1 d . . . . .
H12 H 0.3492 -0.0945 0.0116 0.039 Uiso 1 1 calc R U . . .
C13 C 0.2422(2) -0.15970(18) 0.14244(16) 0.0331(5) Uani 1 1 d . . . . .
H13 H 0.2331 -0.2316 0.1253 0.040 Uiso 1 1 calc R U . . .
C14 C 0.1872(2) -0.13547(18) 0.23522(16) 0.0302(5) Uani 1 1 d . . . . .
H14 H 0.1405 -0.1912 0.2821 0.036 Uiso 1 1 calc R U . . .
C15 C 0.1999(2) -0.03023(17) 0.25991(14) 0.0261(4) Uani 1 1 d . . . . .
H15 H 0.1610 -0.0144 0.3237 0.031 Uiso 1 1 calc R U . . .
C16 C 0.4840(2) 0.52262(17) 0.22680(14) 0.0257(4) Uani 1 1 d . . . . .
C17 C 0.4999(3) 0.63767(18) 0.22043(14) 0.0320(5) Uani 1 1 d . . . . .
H17 H 0.4169 0.6901 0.2388 0.038 Uiso 1 1 calc R U . . .
C18 C 0.6358(3) 0.6763(2) 0.18753(17) 0.0420(6) Uani 1 1 d . . . . .
H18 H 0.6457 0.7553 0.1819 0.050 Uiso 1 1 calc R U . . .
C19 C 0.7564(3) 0.6004(2) 0.16301(18) 0.0460(6) Uani 1 1 d . . . . .
H19 H 0.8500 0.6267 0.1427 0.055 Uiso 1 1 calc R U . . .
C20 C 0.7424(3) 0.4856(2) 0.16775(17) 0.0431(6) Uani 1 1 d . . . . .
H20 H 0.8260 0.4337 0.1496 0.052 Uiso 1 1 calc R U . . .
C21 C 0.6061(2) 0.44676(19) 0.19908(15) 0.0335(5) Uani 1 1 d . . . . .
H21 H 0.5961 0.3682 0.2016 0.040 Uiso 1 1 calc R U . . .
C22 C 0.3337(2) 0.48623(17) 0.26517(14) 0.0265(4) Uani 1 1 d . . . . .
C23 C 0.3163(2) 0.36591(17) 0.25790(14) 0.0245(4) Uani 1 1 d . . . . .
C24 C 0.3654(2) 0.27579(16) 0.32196(13) 0.0229(4) Uani 1 1 d . . . . .
C25 C 0.4348(2) 0.29157(16) 0.40033(13) 0.0244(4) Uani 1 1 d . . . . .
C26 C 0.5761(2) 0.24259(18) 0.39971(14) 0.0288(4) Uani 1 1 d . . . . .
H26 H 0.6251 0.1962 0.3517 0.035 Uiso 1 1 calc R U . . .
C27 C 0.6462(2) 0.2608(2) 0.46860(15) 0.0337(5) Uani 1 1 d . . . . .
H27 H 0.7425 0.2266 0.4677 0.040 Uiso 1 1 calc R U . . .
C28 C 0.5760(3) 0.3288(2) 0.53868(16) 0.0370(5) Uani 1 1 d . . . . .
H28 H 0.6245 0.3422 0.5853 0.044 Uiso 1 1 calc R U . . .
C29 C 0.4351(3) 0.37713(19) 0.54036(15) 0.0357(5) Uani 1 1 d . . . . .
H29 H 0.3863 0.4229 0.5888 0.043 Uiso 1 1 calc R U . . .
C30 C 0.3646(2) 0.35910(18) 0.47177(14) 0.0296(4) Uani 1 1 d . . . . .
H30 H 0.2680 0.3929 0.4734 0.036 Uiso 1 1 calc R U . . .
C31 C 0.0752(2) 0.1794(2) 0.45713(17) 0.0411(6) Uani 1 1 d . . . . .
C32 C 0.0102(3) 0.3980(2) 0.3738(2) 0.0467(6) Uani 1 1 d . . . . .
C33 C -0.0215(2) 0.2209(2) 0.28280(16) 0.0344(5) Uani 1 1 d . . . . .
C34 C 0.1395(2) 0.26524(19) 0.06770(15) 0.0326(5) Uani 1 1 d . . . . .
C35 C 0.1751(2) 0.48206(19) 0.10624(16) 0.0335(5) Uani 1 1 d . . . . .
C36 C 0.4277(2) 0.33263(18) 0.05157(14) 0.0295(4) Uani 1 1 d . . . . .
O1 O 0.34414(17) 0.02283(13) 0.43355(10) 0.0337(3) Uani 1 1 d . . . . .
O2 O 0.23188(17) 0.55396(13) 0.29594(12) 0.0401(4) Uani 1 1 d . . . . .
O3 O 0.0334(2) 0.1323(2) 0.53000(13) 0.0662(6) Uani 1 1 d . . . . .
O4 O -0.0650(2) 0.47410(18) 0.39963(19) 0.0780(7) Uani 1 1 d . . . . .
O5 O -0.10842(18) 0.19172(17) 0.25312(13) 0.0515(5) Uani 1 1 d . . . . .
O6 O 0.0726(2) 0.22890(15) 0.02699(12) 0.0472(4) Uani 1 1 d . . . . .
O7 O 0.13266(19) 0.57299(14) 0.08467(14) 0.0505(4) Uani 1 1 d . . . . .
O8 O 0.53922(18) 0.33812(15) 0.00108(11) 0.0440(4) Uani 1 1 d . . . . .


_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 C33 1.906(2) . ?
Ru1 C32 1.920(2) . ?
Ru1 C31 1.940(2) . ?
Ru1 C24 2.2424(19) . ?
Ru1 C23 2.2519(19) . ?
Ru1 C8 2.2542(18) . ?
Ru1 C9 2.3156(18) . ?
Ru1 Ru2 2.7343(2) . ?
Ru2 C36 1.889(2) . ?
Ru2 C35 1.953(2) . ?
Ru2 C34 1.955(2) . ?
Ru2 C23 2.068(2) . ?
Ru2 C9 2.0982(19) . ?
C1 C6 1.392(3) . ?
C1 C2 1.400(3) . ?
C1 C7 1.494(3) . ?
C2 C3 1.380(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 O1 1.214(2) . ?
C7 C8 1.514(3) . ?
C8 C9 1.411(3) . ?
C8 C24 1.458(3) . ?
C9 C10 1.492(3) . ?
C10 C11 1.393(3) . ?
C10 C15 1.397(3) . ?
C11 C12 1.389(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.390(3) . ?
C16 C21 1.390(3) . ?
C16 C22 1.503(3) . ?
C17 C18 1.384(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.373(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 O2 1.217(2) . ?
C22 C23 1.491(3) . ?
C23 C24 1.420(3) . ?
C24 C25 1.497(3) . ?
C25 C26 1.391(3) . ?
C25 C30 1.397(3) . ?
C26 C27 1.389(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.386(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 O3 1.130(3) . ?
C32 O4 1.130(3) . ?
C33 O5 1.136(3) . ?
C34 O6 1.132(3) . ?
C35 O7 1.131(3) . ?
C36 O8 1.140(3) . ?

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
C33 Ru1 C32 91.73(10) . . ?
C33 Ru1 C31 95.95(10) . . ?
C32 Ru1 C31 91.42(11) . . ?
C33 Ru1 C24 150.75(8) . . ?
C32 Ru1 C24 111.69(9) . . ?
C31 Ru1 C24 100.55(8) . . ?
C33 Ru1 C23 130.19(9) . . ?
C32 Ru1 C23 91.63(9) . . ?
C31 Ru1 C23 133.61(9) . . ?
C24 Ru1 C23 36.84(7) . . ?
C33 Ru1 C8 117.79(8) . . ?
C32 Ru1 C8 149.43(9) . . ?
C31 Ru1 C8 93.06(8) . . ?
C24 Ru1 C8 37.83(7) . . ?
C23 Ru1 C8 63.92(7) . . ?
C33 Ru1 C9 86.58(8) . . ?
C32 Ru1 C9 153.22(10) . . ?
C31 Ru1 C9 115.35(9) . . ?
C24 Ru1 C9 64.56(7) . . ?
C23 Ru1 C9 69.70(7) . . ?
C8 Ru1 C9 35.95(7) . . ?
C33 Ru1 Ru2 83.53(7) . . ?
C32 Ru1 Ru2 105.01(9) . . ?
C31 Ru1 Ru2 163.56(7) . . ?
C24 Ru1 Ru2 73.87(5) . . ?
C23 Ru1 Ru2 47.82(5) . . ?
C8 Ru1 Ru2 72.95(5) . . ?
C9 Ru1 Ru2 48.23(5) . . ?
C36 Ru2 C35 94.34(9) . . ?
C36 Ru2 C34 98.41(9) . . ?
C35 Ru2 C34 92.05(9) . . ?
C36 Ru2 C23 98.61(8) . . ?
C35 Ru2 C23 93.69(9) . . ?
C34 Ru2 C23 161.56(8) . . ?
C36 Ru2 C9 99.85(8) . . ?
C35 Ru2 C9 164.28(8) . . ?
C34 Ru2 C9 92.54(8) . . ?
C23 Ru2 C9 77.59(8) . . ?
C36 Ru2 Ru1 143.79(6) . . ?
C35 Ru2 Ru1 108.90(7) . . ?
C34 Ru2 Ru1 107.80(6) . . ?
C23 Ru2 Ru1 53.78(5) . . ?
C9 Ru2 Ru1 55.39(5) . . ?
C6 C1 C2 118.93(19) . . ?
C6 C1 C7 118.96(18) . . ?
C2 C1 C7 122.06(18) . . ?
C3 C2 C1 120.4(2) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C4 C3 C2 120.0(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 120.0(2) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.6(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 120.0(2) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
O1 C7 C1 122.63(18) . . ?
O1 C7 C8 122.00(18) . . ?
C1 C7 C8 115.30(16) . . ?
C9 C8 C24 116.13(17) . . ?
C9 C8 C7 124.16(16) . . ?
C24 C8 C7 119.53(16) . . ?
C9 C8 Ru1 74.40(11) . . ?
C24 C8 Ru1 70.65(10) . . ?
C7 C8 Ru1 128.47(13) . . ?
C8 C9 C10 118.22(17) . . ?
C8 C9 Ru2 115.50(13) . . ?
C10 C9 Ru2 126.22(13) . . ?
C8 C9 Ru1 69.65(10) . . ?
C10 C9 Ru1 125.00(12) . . ?
Ru2 C9 Ru1 76.38(6) . . ?
C11 C10 C15 117.95(18) . . ?
C11 C10 C9 119.80(17) . . ?
C15 C10 C9 122.21(17) . . ?
C12 C11 C10 120.71(19) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C13 C12 C11 120.74(19) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 119.21(19) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C13 C14 C15 120.3(2) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C10 121.11(18) . . ?
C14 C15 H15 119.4 . . ?
C10 C15 H15 119.4 . . ?
C17 C16 C21 119.3(2) . . ?
C17 C16 C22 117.59(19) . . ?
C21 C16 C22 123.12(18) . . ?
C18 C17 C16 120.4(2) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 119.9(2) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.4(2) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C21 119.8(2) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C16 120.1(2) . . ?
C20 C21 H21 120.0 . . ?
C16 C21 H21 120.0 . . ?
O2 C22 C23 122.76(18) . . ?
O2 C22 C16 120.89(18) . . ?
C23 C22 C16 116.26(16) . . ?
C24 C23 C22 120.30(17) . . ?
C24 C23 Ru2 118.50(14) . . ?
C22 C23 Ru2 120.57(14) . . ?
C24 C23 Ru1 71.21(11) . . ?
C22 C23 Ru1 128.56(13) . . ?
Ru2 C23 Ru1 78.40(7) . . ?
C23 C24 C8 111.95(17) . . ?
C23 C24 C25 124.54(17) . . ?
C8 C24 C25 123.36(17) . . ?
C23 C24 Ru1 71.94(11) . . ?
C8 C24 Ru1 71.52(10) . . ?
C25 C24 Ru1 127.55(13) . . ?
C26 C25 C30 118.70(18) . . ?
C26 C25 C24 119.34(17) . . ?
C30 C25 C24 121.88(18) . . ?
C27 C26 C25 120.64(19) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C28 C27 C26 120.2(2) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C27 119.6(2) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 120.4(2) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C25 120.5(2) . . ?
C29 C30 H30 119.8 . . ?
C25 C30 H30 119.8 . . ?
O3 C31 Ru1 174.9(2) . . ?
O4 C32 Ru1 176.9(2) . . ?
O5 C33 Ru1 177.7(2) . . ?
O6 C34 Ru2 177.6(2) . . ?
O7 C35 Ru2 179.6(2) . . ?
O8 C36 Ru2 175.47(19) . . ?

_refine_diff_density_max         0.584
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_1_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 1553516'
_audit_update_record             
;
2018-01-15 deposited with the CCDC.
2018-01-15 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            'C73.50 H47 Cl3 N4 O16 Ru4'
_chemical_formula_weight         1752.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   11.5941(5)
_cell_length_b                   17.5267(8)
_cell_length_c                   19.7395(9)
_cell_angle_alpha                113.0110(10)
_cell_angle_beta                 91.4680(10)
_cell_angle_gamma                108.1370(10)
_cell_volume                     3458.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    103493
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.49

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_F_000             1742
_exptl_transmission_factor_min   0.5730
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.045
_shelx_estimated_absorpt_T_min   0.834
_shelx_estimated_absorpt_T_max   0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            144296
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.023
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             13571
_reflns_number_gt                12615
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.0367P)²+11.1273P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13571
_refine_ls_number_parameters     910
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0867
_refine_ls_wR_factor_gt          0.0845
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_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 0.52750(2) 0.51501(2) 0.37741(2) 0.01671(6) Uani 1 1 d . . . . .
Ru2 Ru 0.57116(2) 0.62249(2) 0.30599(2) 0.01758(6) Uani 1 1 d . . . . .
Ru3 Ru 0.07904(2) 1.00438(2) 0.37157(2) 0.01861(6) Uani 1 1 d . . . . .
Ru4 Ru 0.23770(2) 1.09877(2) 0.30998(2) 0.01725(6) Uani 1 1 d . . . . .
C1 C 0.7342(3) 0.4208(2) 0.14556(17) 0.0223(6) Uani 1 1 d . . . . .
C2 C 0.7974(3) 0.4034(2) 0.08366(18) 0.0283(7) Uani 1 1 d . . . . .
C3 C 0.8068(3) 0.3192(3) 0.0491(2) 0.0356(9) Uani 1 1 d . . . . .
H3 H 0.8466 0.3063 0.0080 0.043 Uiso 1 1 calc R U . . .
C4 C 0.7590(3) 0.2558(2) 0.0743(2) 0.0380(9) Uani 1 1 d . . . . .
H4 H 0.7665 0.2006 0.0501 0.046 Uiso 1 1 calc R U . . .
C5 C 0.6989(3) 0.2726(2) 0.1361(2) 0.0342(8) Uani 1 1 d . . . . .
H5 H 0.6675 0.2294 0.1536 0.041 Uiso 1 1 calc R U . . .
C6 C 0.6869(3) 0.3537(2) 0.17041(19) 0.0258(7) Uani 1 1 d . . . . .
H6 H 0.6464 0.3649 0.2113 0.031 Uiso 1 1 calc R U . . .
C7 C 0.7115(3) 0.5044(2) 0.18010(17) 0.0219(6) Uani 1 1 d . . . . .
C8 C 0.6297(3) 0.50966(18) 0.23940(16) 0.0177(6) Uani 1 1 d . . . . .
C9 C 0.6683(3) 0.52852(19) 0.31468(16) 0.0190(6) Uani 1 1 d . . . . .
C10 C 0.8024(3) 0.5540(2) 0.34169(17) 0.0232(6) Uani 1 1 d . . . . .
C11 C 0.8388(3) 0.5117(3) 0.3805(2) 0.0322(8) Uani 1 1 d . . . . .
H11 H 0.7796 0.4689 0.3901 0.039 Uiso 1 1 calc R U . . .
C12 C 0.9636(4) 0.5329(3) 0.4052(2) 0.0443(10) Uani 1 1 d . . . . .
H12 H 0.9868 0.5033 0.4302 0.053 Uiso 1 1 calc R U . . .
C13 C 1.0524(4) 0.5972(3) 0.3928(3) 0.0472(10) Uani 1 1 d . . . . .
H13 H 1.1352 0.6116 0.4100 0.057 Uiso 1 1 calc R U . . .
C14 C 1.0177(4) 0.6404(3) 0.3547(2) 0.0415(9) Uani 1 1 d . . . . .
H14 H 1.0773 0.6841 0.3464 0.050 Uiso 1 1 calc R U . . .
C15 C 0.8942(3) 0.6187(2) 0.3288(2) 0.0302(7) Uani 1 1 d . . . . .
H15 H 0.8719 0.6474 0.3026 0.036 Uiso 1 1 calc R U . . .
C16 C 0.3983(3) 0.3641(2) 0.08603(16) 0.0181(6) Uani 1 1 d . . . . .
C17 C 0.3706(3) 0.3365(2) 0.00746(17) 0.0220(6) Uani 1 1 d . . . . .
C18 C 0.3248(3) 0.2446(2) -0.03881(18) 0.0263(7) Uani 1 1 d . . . . .
H18 H 0.3094 0.2253 -0.0903 0.032 Uiso 1 1 calc R U . . .
C19 C 0.3027(3) 0.1836(2) -0.00918(19) 0.0265(7) Uani 1 1 d . . . . .
H19 H 0.2701 0.1236 -0.0408 0.032 Uiso 1 1 calc R U . . .
C20 C 0.3285(3) 0.2103(2) 0.06807(19) 0.0258(7) Uani 1 1 d . . . . .
H20 H 0.3130 0.1686 0.0879 0.031 Uiso 1 1 calc R U . . .
C21 C 0.3773(3) 0.2991(2) 0.11405(17) 0.0215(6) Uani 1 1 d . . . . .
H21 H 0.3970 0.3169 0.1652 0.026 Uiso 1 1 calc R U . . .
C22 C 0.4477(3) 0.4583(2) 0.13638(16) 0.0191(6) Uani 1 1 d . . . . .
C23 C 0.4973(3) 0.48402(18) 0.21741(16) 0.0172(6) Uani 1 1 d . . . . .
C24 C 0.4273(3) 0.48123(18) 0.27447(16) 0.0173(6) Uani 1 1 d . . . . .
C25 C 0.2907(3) 0.4539(2) 0.25701(16) 0.0201(6) Uani 1 1 d . . . . .
C26 C 0.2163(3) 0.3890(2) 0.27713(18) 0.0261(7) Uani 1 1 d . . . . .
H26 H 0.2527 0.3640 0.3013 0.031 Uiso 1 1 calc R U . . .
C27 C 0.0890(3) 0.3614(2) 0.2616(2) 0.0324(8) Uani 1 1 d . . . . .
H27 H 0.0410 0.3172 0.2744 0.039 Uiso 1 1 calc R U . . .
C28 C 0.0329(3) 0.3988(2) 0.2273(2) 0.0323(8) Uani 1 1 d . . . . .
H28 H -0.0525 0.3811 0.2181 0.039 Uiso 1 1 calc R U . . .
C29 C 0.1049(3) 0.4629(2) 0.20686(19) 0.0312(8) Uani 1 1 d . . . . .
H29 H 0.0676 0.4880 0.1833 0.037 Uiso 1 1 calc R U . . .
C30 C 0.2322(3) 0.4901(2) 0.22119(18) 0.0253(7) Uani 1 1 d . . . . .
H30 H 0.2794 0.5329 0.2068 0.030 Uiso 1 1 calc R U . . .
C31 C 0.5043(3) 0.4019(2) 0.37379(17) 0.0239(7) Uani 1 1 d . . . . .
C32 C 0.6438(3) 0.5827(2) 0.47032(18) 0.0268(7) Uani 1 1 d . . . . .
C33 C 0.3918(3) 0.5364(2) 0.42917(18) 0.0261(7) Uani 1 1 d . . . . .
C34 C 0.6124(3) 0.6839(2) 0.24137(18) 0.0281(7) Uani 1 1 d . . . . .
C35 C 0.4422(4) 0.6661(2) 0.3409(2) 0.0337(8) Uani 1 1 d . . . . .
C36 C 0.6901(3) 0.7120(2) 0.39075(18) 0.0262(7) Uani 1 1 d . . . . .
C37 C 0.2971(3) 0.8317(2) 0.17317(17) 0.0230(6) Uani 1 1 d . . . . .
C38 C 0.3716(3) 0.7961(2) 0.12166(18) 0.0292(7) Uani 1 1 d . . . . .
C39 C 0.3647(4) 0.7089(3) 0.1046(2) 0.0387(9) Uani 1 1 d . . . . .
H39 H 0.4134 0.6848 0.0720 0.046 Uiso 1 1 calc R U . . .
C40 C 0.2883(4) 0.6587(3) 0.1345(2) 0.0436(10) Uani 1 1 d . . . . .
H40 H 0.2862 0.6013 0.1221 0.052 Uiso 1 1 calc R U . . .
C41 C 0.2129(4) 0.6920(3) 0.1836(2) 0.0395(9) Uani 1 1 d . . . . .
H41 H 0.1600 0.6571 0.2032 0.047 Uiso 1 1 calc R U . . .
C42 C 0.2190(3) 0.7773(2) 0.20197(18) 0.0293(7) Uani 1 1 d . . . . .
H42 H 0.1695 0.7999 0.2347 0.035 Uiso 1 1 calc R U . . .
C43 C 0.3034(3) 0.9230(2) 0.19430(17) 0.0222(6) Uani 1 1 d . . . . .
C44 C 0.2181(3) 0.95650(19) 0.24631(17) 0.0188(6) Uani 1 1 d . . . . .
C45 C 0.2212(3) 0.96893(19) 0.32169(17) 0.0195(6) Uani 1 1 d . . . . .
C46 C 0.3197(3) 0.9523(2) 0.35769(17) 0.0226(6) Uani 1 1 d . . . . .
C47 C 0.2859(4) 0.8987(2) 0.39675(18) 0.0289(7) Uani 1 1 d . . . . .
H47 H 0.2040 0.8776 0.4020 0.035 Uiso 1 1 calc R U . . .
C48 C 0.3724(4) 0.8772(2) 0.4274(2) 0.0367(9) Uani 1 1 d . . . . .
H48 H 0.3485 0.8415 0.4528 0.044 Uiso 1 1 calc R U . . .
C49 C 0.4937(4) 0.9081(3) 0.4205(2) 0.0424(10) Uani 1 1 d . . . . .
H49 H 0.5516 0.8928 0.4408 0.051 Uiso 1 1 calc R U . . .
C50 C 0.5298(4) 0.9620(3) 0.3834(2) 0.0383(9) Uani 1 1 d . . . . .
H50 H 0.6123 0.9839 0.3796 0.046 Uiso 1 1 calc R U . . .
C51 C 0.4431(3) 0.9837(2) 0.35179(19) 0.0291(7) Uani 1 1 d . . . . .
H51 H 0.4680 1.0194 0.3265 0.035 Uiso 1 1 calc R U . . .
C52 C 0.0292(3) 0.8656(2) 0.08285(18) 0.0267(7) Uani 1 1 d . . . . .
C53 C 0.0008(3) 0.8400(3) 0.00469(19) 0.0348(8) Uani 1 1 d . . . . .
C54 C -0.0606(3) 0.7492(3) -0.0417(2) 0.0450(11) Uani 1 1 d . . . . .
H54 H -0.0786 0.7311 -0.0929 0.054 Uiso 1 1 calc R U . . .
C55 C -0.0941(4) 0.6876(3) -0.0132(2) 0.0461(11) Uani 1 1 d . . . . .
H55 H -0.1338 0.6283 -0.0452 0.055 Uiso 1 1 calc R U . . .
C56 C -0.0699(4) 0.7120(3) 0.0629(2) 0.0418(10) Uani 1 1 d . . . . .
H56 H -0.0937 0.6698 0.0821 0.050 Uiso 1 1 calc R U . . .
C57 C -0.0099(3) 0.8000(2) 0.1097(2) 0.0308(7) Uani 1 1 d . . . . .
H57 H 0.0053 0.8165 0.1608 0.037 Uiso 1 1 calc R U . . .
C58 C 0.0960(3) 0.9581(2) 0.13462(18) 0.0241(7) Uani 1 1 d . . . . .
C59 C 0.1187(3) 0.97469(19) 0.21619(16) 0.0192(6) Uani 1 1 d . . . . .
C60 C 0.0379(3) 0.99888(19) 0.26635(17) 0.0206(6) Uani 1 1 d . . . . .
C61 C -0.0730(3) 1.0128(2) 0.24036(18) 0.0240(6) Uani 1 1 d . . . . .
C62 C -0.1888(3) 0.9627(2) 0.2474(2) 0.0338(8) Uani 1 1 d . . . . .
H62 H -0.1943 0.9221 0.2676 0.041 Uiso 1 1 calc R U . . .
C63 C -0.2953(4) 0.9727(3) 0.2247(2) 0.0435(10) Uani 1 1 d . . . . .
H63 H -0.3714 0.9385 0.2293 0.052 Uiso 1 1 calc R U . . .
C64 C -0.2886(4) 1.0335(3) 0.1951(2) 0.0440(10) Uani 1 1 d . . . . .
H64 H -0.3598 1.0407 0.1803 0.053 Uiso 1 1 calc R U . . .
C65 C -0.1749(4) 1.0835(3) 0.1877(2) 0.0378(9) Uani 1 1 d . . . . .
H65 H -0.1700 1.1246 0.1682 0.045 Uiso 1 1 calc R U . . .
C66 C -0.0684(3) 1.0728(2) 0.20928(19) 0.0281(7) Uani 1 1 d . . . . .
H66 H 0.0071 1.1059 0.2030 0.034 Uiso 1 1 calc R U . . .
C67 C -0.0291(3) 0.8901(2) 0.3521(2) 0.0291(7) Uani 1 1 d . . . . .
C68 C 0.1601(3) 1.0360(2) 0.47145(18) 0.0248(7) Uani 1 1 d . . . . .
C69 C -0.0279(3) 1.0713(2) 0.4146(2) 0.0295(7) Uani 1 1 d . . . . .
C70 C 0.3443(4) 1.1427(2) 0.24827(19) 0.0322(8) Uani 1 1 d . . . . .
C71 C 0.1663(3) 1.1881(2) 0.3387(2) 0.0290(7) Uani 1 1 d . . . . .
C72 C 0.3574(3) 1.1621(2) 0.39961(18) 0.0242(7) Uani 1 1 d . . . . .
C73 C 0.8186(5) 0.2357(4) 0.3812(4) 0.0716(16) Uani 1 1 d . . . . .
H73A H 0.8371 0.1831 0.3520 0.086 Uiso 1 1 calc R U . . .
H73B H 0.8891 0.2763 0.4201 0.086 Uiso 1 1 calc R U . . .
C74 C 0.5132(5) 0.0500(6) 0.0418(5) 0.111(7) Uani 0.5 1 d D . P . .
H74A H 0.5121 0.0539 0.0916 0.134 Uiso 0.5 1 d R U P . .
H74B H 0.5332 0.1089 0.0451 0.134 Uiso 0.5 1 d R U P . .
N1 N 0.8504(3) 0.4658(2) 0.05799(18) 0.0420(8) Uani 1 1 d . . . . .
H1A H 0.8892 0.4535 0.0209 0.050 Uiso 1 1 calc R U . . .
H1B H 0.8449 0.5175 0.0789 0.050 Uiso 1 1 calc R U . . .
N2 N 0.3874(3) 0.3947(2) -0.02344(15) 0.0332(7) Uani 1 1 d . . . . .
H2A H 0.3704 0.3760 -0.0711 0.040 Uiso 1 1 calc R U . . .
H2B H 0.4153 0.4506 0.0045 0.040 Uiso 1 1 calc R U . . .
N3 N 0.4460(3) 0.8428(2) 0.08943(18) 0.0375(7) Uani 1 1 d . . . . .
H3A H 0.4891 0.8192 0.0585 0.045 Uiso 1 1 calc R U . . .
H3B H 0.4505 0.8962 0.0998 0.045 Uiso 1 1 calc R U . . .
N4 N 0.0327(3) 0.8999(3) -0.02491(18) 0.0496(9) Uani 1 1 d . . . . .
H4A H 0.0157 0.8829 -0.0723 0.060 Uiso 1 1 calc R U . . .
H4B H 0.0701 0.9550 0.0037 0.060 Uiso 1 1 calc R U . . .
O1 O 0.7485(3) 0.56548(16) 0.16117(14) 0.0351(6) Uani 1 1 d . . . . .
O2 O 0.4560(2) 0.51745(15) 0.11576(13) 0.0304(5) Uani 1 1 d . . . . .
O3 O 0.4904(3) 0.33301(16) 0.37029(16) 0.0404(6) Uani 1 1 d . . . . .
O4 O 0.7127(3) 0.62508(19) 0.52398(14) 0.0457(7) Uani 1 1 d . . . . .
O5 O 0.3135(3) 0.5522(2) 0.45883(15) 0.0411(6) Uani 1 1 d . . . . .
O6 O 0.6377(3) 0.72452(17) 0.20795(15) 0.0416(7) Uani 1 1 d . . . . .
O7 O 0.3612(3) 0.68585(19) 0.3616(2) 0.0561(9) Uani 1 1 d . . . . .
O8 O 0.7627(3) 0.76052(16) 0.44187(14) 0.0369(6) Uani 1 1 d . . . . .
O9 O 0.3698(2) 0.97259(17) 0.16988(14) 0.0347(6) Uani 1 1 d . . . . .
O10 O 0.1299(3) 1.01954(17) 0.11613(14) 0.0361(6) Uani 1 1 d . . . . .
O11 O -0.0933(3) 0.81876(18) 0.33455(18) 0.0493(8) Uani 1 1 d . . . . .
O12 O 0.2091(3) 1.05531(17) 0.52952(13) 0.0344(6) Uani 1 1 d . . . . .
O13 O -0.0870(3) 1.1124(2) 0.44048(18) 0.0500(8) Uani 1 1 d . . . . .
O14 O 0.4075(3) 1.17242(19) 0.21551(16) 0.0493(8) Uani 1 1 d . . . . .
O15 O 0.1149(3) 1.23696(17) 0.35471(17) 0.0466(7) Uani 1 1 d . . . . .
O16 O 0.4251(2) 1.19695(18) 0.45398(14) 0.0371(6) Uani 1 1 d . . . . .
Cl1 Cl 0.69188(16) 0.20742(15) 0.42125(11) 0.0958(6) Uani 1 1 d . . . . .
Cl2 Cl 0.7930(2) 0.28572(14) 0.32339(15) 0.1205(9) Uani 1 1 d . . . . .
Cl3 Cl 0.3676(3) -0.01063(11) -0.00707(11) 0.1294(10) Uani 1 1 d D . . . .


_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 C31 1.888(3) . ?
Ru1 C32 1.941(3) . ?
Ru1 C33 1.952(3) . ?
Ru1 C24 2.083(3) . ?
Ru1 C9 2.085(3) . ?
Ru1 Ru2 2.7039(3) . ?
Ru2 C35 1.909(4) . ?
Ru2 C36 1.909(3) . ?
Ru2 C34 1.948(3) . ?
Ru2 C8 2.225(3) . ?
Ru2 C23 2.234(3) . ?
Ru2 C9 2.319(3) . ?
Ru2 C24 2.339(3) . ?
Ru3 C67 1.882(3) . ?
Ru3 C68 1.950(3) . ?
Ru3 C69 1.953(3) . ?
Ru3 C60 2.077(3) . ?
Ru3 C45 2.077(3) . ?
Ru3 Ru4 2.7187(3) . ?
Ru4 C71 1.896(3) . ?
Ru4 C72 1.915(3) . ?
Ru4 C70 1.955(4) . ?
Ru4 C59 2.217(3) . ?
Ru4 C44 2.243(3) . ?
Ru4 C60 2.317(3) . ?
Ru4 C45 2.326(3) . ?
C1 C6 1.409(5) . ?
C1 C2 1.420(4) . ?
C1 C7 1.466(4) . ?
C2 N1 1.364(5) . ?
C2 C3 1.405(5) . ?
C3 C4 1.360(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.396(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.370(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 O1 1.227(4) . ?
C7 C8 1.518(4) . ?
C8 C9 1.417(4) . ?
C8 C23 1.460(4) . ?
C9 C10 1.497(4) . ?
C10 C11 1.391(5) . ?
C10 C15 1.404(5) . ?
C11 C12 1.399(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.378(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.388(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C21 1.410(4) . ?
C16 C17 1.426(4) . ?
C16 C22 1.464(4) . ?
C17 N2 1.349(4) . ?
C17 C18 1.414(5) . ?
C18 C19 1.371(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.402(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.374(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 O2 1.232(4) . ?
C22 C23 1.523(4) . ?
C23 C24 1.413(4) . ?
C24 C25 1.492(4) . ?
C25 C30 1.397(4) . ?
C25 C26 1.398(4) . ?
C26 C27 1.387(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.379(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.383(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.386(5) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 O3 1.141(4) . ?
C32 O4 1.133(4) . ?
C33 O5 1.140(4) . ?
C34 O6 1.130(4) . ?
C35 O7 1.132(5) . ?
C36 O8 1.136(4) . ?
C37 C42 1.401(5) . ?
C37 C38 1.433(5) . ?
C37 C43 1.466(4) . ?
C38 N3 1.347(5) . ?
C38 C39 1.407(5) . ?
C39 C40 1.362(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.401(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.372(5) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 O9 1.229(4) . ?
C43 C44 1.522(4) . ?
C44 C45 1.415(4) . ?
C44 C59 1.458(4) . ?
C45 C46 1.490(4) . ?
C46 C51 1.391(5) . ?
C46 C47 1.408(5) . ?
C47 C48 1.378(5) . ?
C47 H47 0.9300 . ?
C48 C49 1.372(6) . ?
C48 H48 0.9300 . ?
C49 C50 1.384(6) . ?
C49 H49 0.9300 . ?
C50 C51 1.390(5) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 C57 1.403(5) . ?
C52 C53 1.425(5) . ?
C52 C58 1.468(5) . ?
C53 N4 1.353(6) . ?
C53 C54 1.414(6) . ?
C54 C55 1.364(7) . ?
C54 H54 0.9300 . ?
C55 C56 1.384(6) . ?
C55 H55 0.9300 . ?
C56 C57 1.379(5) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C58 O10 1.224(4) . ?
C58 C59 1.520(4) . ?
C59 C60 1.415(4) . ?
C60 C61 1.496(4) . ?
C61 C66 1.398(5) . ?
C61 C62 1.401(5) . ?
C62 C63 1.387(5) . ?
C62 H62 0.9300 . ?
C63 C64 1.385(6) . ?
C63 H63 0.9300 . ?
C64 C65 1.384(6) . ?
C64 H64 0.9300 . ?
C65 C66 1.386(5) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 O11 1.142(4) . ?
C68 O12 1.138(4) . ?
C69 O13 1.134(4) . ?
C70 O14 1.130(4) . ?
C71 O15 1.142(4) . ?
C72 O16 1.134(4) . ?
C73 Cl1 1.715(5) . ?
C73 Cl2 1.757(6) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 Cl3 1.706(6) . ?
C74 Cl3 1.769(6) 2_655 ?
C74 C74 1.809(17) 2_655 ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
Cl3 C74 1.769(6) 2_655 ?

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
C31 Ru1 C32 96.97(14) . . ?
C31 Ru1 C33 98.19(14) . . ?
C32 Ru1 C33 91.27(14) . . ?
C31 Ru1 C24 100.88(12) . . ?
C32 Ru1 C24 161.20(12) . . ?
C33 Ru1 C24 91.99(13) . . ?
C31 Ru1 C9 101.01(13) . . ?
C32 Ru1 C9 91.70(13) . . ?
C33 Ru1 C9 160.06(13) . . ?
C24 Ru1 C9 79.19(12) . . ?
C31 Ru1 Ru2 148.42(9) . . ?
C32 Ru1 Ru2 104.54(9) . . ?
C33 Ru1 Ru2 104.08(10) . . ?
C24 Ru1 Ru2 56.73(8) . . ?
C9 Ru1 Ru2 56.14(8) . . ?
C35 Ru2 C36 93.03(15) . . ?
C35 Ru2 C34 95.39(16) . . ?
C36 Ru2 C34 95.87(14) . . ?
C35 Ru2 C8 149.25(13) . . ?
C36 Ru2 C8 114.03(13) . . ?
C34 Ru2 C8 96.01(12) . . ?
C35 Ru2 C23 111.74(13) . . ?
C36 Ru2 C23 150.01(13) . . ?
C34 Ru2 C23 98.23(12) . . ?
C8 Ru2 C23 38.22(11) . . ?
C35 Ru2 C9 141.82(14) . . ?
C36 Ru2 C9 85.69(13) . . ?
C34 Ru2 C9 122.73(13) . . ?
C8 Ru2 C9 36.26(10) . . ?
C23 Ru2 C9 64.43(10) . . ?
C35 Ru2 C24 86.45(13) . . ?
C36 Ru2 C24 136.75(12) . . ?
C34 Ru2 C24 127.27(12) . . ?
C8 Ru2 C24 64.03(10) . . ?
C23 Ru2 C24 35.89(10) . . ?
C9 Ru2 C24 69.55(10) . . ?
C35 Ru2 Ru1 93.55(11) . . ?
C36 Ru2 Ru1 88.86(10) . . ?
C34 Ru2 Ru1 169.64(10) . . ?
C8 Ru2 Ru1 73.63(7) . . ?
C23 Ru2 Ru1 73.52(7) . . ?
C9 Ru2 Ru1 48.30(7) . . ?
C24 Ru2 Ru1 48.13(7) . . ?
C67 Ru3 C68 98.53(15) . . ?
C67 Ru3 C69 99.10(15) . . ?
C68 Ru3 C69 90.24(14) . . ?
C67 Ru3 C60 96.72(14) . . ?
C68 Ru3 C60 163.66(13) . . ?
C69 Ru3 C60 93.11(14) . . ?
C67 Ru3 C45 97.91(13) . . ?
C68 Ru3 C45 92.92(13) . . ?
C69 Ru3 C45 162.04(13) . . ?
C60 Ru3 C45 79.17(12) . . ?
C67 Ru3 Ru4 142.96(10) . . ?
C68 Ru3 Ru4 107.88(10) . . ?
C69 Ru3 Ru4 106.13(10) . . ?
C60 Ru3 Ru4 55.85(8) . . ?
C45 Ru3 Ru4 56.13(8) . . ?
C71 Ru4 C72 91.74(14) . . ?
C71 Ru4 C70 95.90(16) . . ?
C72 Ru4 C70 95.56(14) . . ?
C71 Ru4 C59 112.45(13) . . ?
C72 Ru4 C59 152.08(12) . . ?
C70 Ru4 C59 95.56(13) . . ?
C71 Ru4 C44 149.45(13) . . ?
C72 Ru4 C44 115.13(12) . . ?
C70 Ru4 C44 95.64(13) . . ?
C59 Ru4 C44 38.17(11) . . ?
C71 Ru4 C60 86.15(13) . . ?
C72 Ru4 C60 140.11(12) . . ?
C70 Ru4 C60 124.30(13) . . ?
C59 Ru4 C60 36.30(11) . . ?
C44 Ru4 C60 64.06(11) . . ?
C71 Ru4 C45 140.37(14) . . ?
C72 Ru4 C45 88.16(12) . . ?
C70 Ru4 C45 123.56(14) . . ?
C59 Ru4 C45 64.42(11) . . ?
C44 Ru4 C45 36.02(10) . . ?
C60 Ru4 C45 69.53(11) . . ?
C71 Ru4 Ru3 92.60(11) . . ?
C72 Ru4 Ru3 92.53(10) . . ?
C70 Ru4 Ru3 168.07(10) . . ?
C59 Ru4 Ru3 73.40(8) . . ?
C44 Ru4 Ru3 72.93(8) . . ?
C60 Ru4 Ru3 47.91(8) . . ?
C45 Ru4 Ru3 47.85(8) . . ?
C6 C1 C2 118.6(3) . . ?
C6 C1 C7 120.4(3) . . ?
C2 C1 C7 121.0(3) . . ?
N1 C2 C3 119.6(3) . . ?
N1 C2 C1 122.3(3) . . ?
C3 C2 C1 118.1(3) . . ?
C4 C3 C2 121.6(3) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 120.9(3) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 118.8(4) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C5 C6 C1 122.0(3) . . ?
C5 C6 H6 119.0 . . ?
C1 C6 H6 119.0 . . ?
O1 C7 C1 124.2(3) . . ?
O1 C7 C8 120.3(3) . . ?
C1 C7 C8 115.3(3) . . ?
C9 C8 C23 115.2(3) . . ?
C9 C8 C7 125.5(3) . . ?
C23 C8 C7 119.0(3) . . ?
C9 C8 Ru2 75.49(17) . . ?
C23 C8 Ru2 71.25(16) . . ?
C7 C8 Ru2 127.8(2) . . ?
C8 C9 C10 118.8(3) . . ?
C8 C9 Ru1 115.2(2) . . ?
C10 C9 Ru1 126.0(2) . . ?
C8 C9 Ru2 68.25(16) . . ?
C10 C9 Ru2 126.0(2) . . ?
Ru1 C9 Ru2 75.55(10) . . ?
C11 C10 C15 118.1(3) . . ?
C11 C10 C9 119.3(3) . . ?
C15 C10 C9 122.6(3) . . ?
C10 C11 C12 120.6(4) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 120.5(4) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 119.6(4) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C15 120.2(4) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C10 120.9(4) . . ?
C14 C15 H15 119.5 . . ?
C10 C15 H15 119.5 . . ?
C21 C16 C17 118.8(3) . . ?
C21 C16 C22 120.9(3) . . ?
C17 C16 C22 120.3(3) . . ?
N2 C17 C18 119.7(3) . . ?
N2 C17 C16 122.2(3) . . ?
C18 C17 C16 118.1(3) . . ?
C19 C18 C17 121.3(3) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 120.9(3) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C21 C20 C19 118.9(3) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C20 C21 C16 122.0(3) . . ?
C20 C21 H21 119.0 . . ?
C16 C21 H21 119.0 . . ?
O2 C22 C16 123.3(3) . . ?
O2 C22 C23 118.8(3) . . ?
C16 C22 C23 117.8(2) . . ?
C24 C23 C8 114.9(3) . . ?
C24 C23 C22 126.6(3) . . ?
C8 C23 C22 118.4(3) . . ?
C24 C23 Ru2 76.10(16) . . ?
C8 C23 Ru2 70.53(15) . . ?
C22 C23 Ru2 124.77(19) . . ?
C23 C24 C25 118.9(3) . . ?
C23 C24 Ru1 115.6(2) . . ?
C25 C24 Ru1 125.5(2) . . ?
C23 C24 Ru2 68.01(16) . . ?
C25 C24 Ru2 126.6(2) . . ?
Ru1 C24 Ru2 75.13(9) . . ?
C30 C25 C26 117.7(3) . . ?
C30 C25 C24 123.3(3) . . ?
C26 C25 C24 119.1(3) . . ?
C27 C26 C25 120.9(3) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 C26 120.6(3) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 119.3(3) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C28 C29 C30 120.5(3) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C25 121.0(3) . . ?
C29 C30 H30 119.5 . . ?
C25 C30 H30 119.5 . . ?
O3 C31 Ru1 178.8(3) . . ?
O4 C32 Ru1 177.3(3) . . ?
O5 C33 Ru1 176.9(3) . . ?
O6 C34 Ru2 175.4(3) . . ?
O7 C35 Ru2 174.8(3) . . ?
O8 C36 Ru2 175.2(3) . . ?
C42 C37 C38 118.7(3) . . ?
C42 C37 C43 121.5(3) . . ?
C38 C37 C43 119.8(3) . . ?
N3 C38 C39 119.8(3) . . ?
N3 C38 C37 122.5(3) . . ?
C39 C38 C37 117.7(3) . . ?
C40 C39 C38 121.6(3) . . ?
C40 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
C39 C40 C41 121.2(3) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
C42 C41 C40 118.4(4) . . ?
C42 C41 H41 120.8 . . ?
C40 C41 H41 120.8 . . ?
C41 C42 C37 122.4(3) . . ?
C41 C42 H42 118.8 . . ?
C37 C42 H42 118.8 . . ?
O9 C43 C37 123.5(3) . . ?
O9 C43 C44 118.4(3) . . ?
C37 C43 C44 117.9(3) . . ?
C45 C44 C59 115.0(3) . . ?
C45 C44 C43 126.8(3) . . ?
C59 C44 C43 118.2(3) . . ?
C45 C44 Ru4 75.19(17) . . ?
C59 C44 Ru4 69.94(16) . . ?
C43 C44 Ru4 125.7(2) . . ?
C44 C45 C46 119.1(3) . . ?
C44 C45 Ru3 115.4(2) . . ?
C46 C45 Ru3 125.4(2) . . ?
C44 C45 Ru4 68.79(16) . . ?
C46 C45 Ru4 126.4(2) . . ?
Ru3 C45 Ru4 76.02(10) . . ?
C51 C46 C47 118.0(3) . . ?
C51 C46 C45 123.3(3) . . ?
C47 C46 C45 118.6(3) . . ?
C48 C47 C46 120.9(4) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
C49 C48 C47 120.3(4) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C48 C49 C50 120.0(3) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C49 C50 C51 120.2(4) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C50 C51 C46 120.6(3) . . ?
C50 C51 H51 119.7 . . ?
C46 C51 H51 119.7 . . ?
C57 C52 C53 118.3(3) . . ?
C57 C52 C58 120.4(3) . . ?
C53 C52 C58 121.3(3) . . ?
N4 C53 C54 120.6(4) . . ?
N4 C53 C52 121.6(4) . . ?
C54 C53 C52 117.8(4) . . ?
C55 C54 C53 121.7(4) . . ?
C55 C54 H54 119.2 . . ?
C53 C54 H54 119.2 . . ?
C54 C55 C56 120.9(4) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 H55 119.5 . . ?
C57 C56 C55 118.9(4) . . ?
C57 C56 H56 120.6 . . ?
C55 C56 H56 120.6 . . ?
C56 C57 C52 122.4(4) . . ?
C56 C57 H57 118.8 . . ?
C52 C57 H57 118.8 . . ?
O10 C58 C52 124.5(3) . . ?
O10 C58 C59 120.5(3) . . ?
C52 C58 C59 115.0(3) . . ?
C60 C59 C44 114.7(3) . . ?
C60 C59 C58 123.1(3) . . ?
C44 C59 C58 121.9(3) . . ?
C60 C59 Ru4 75.69(17) . . ?
C44 C59 Ru4 71.89(16) . . ?
C58 C59 Ru4 126.9(2) . . ?
C59 C60 C61 119.8(3) . . ?
C59 C60 Ru3 115.7(2) . . ?
C61 C60 Ru3 124.4(2) . . ?
C59 C60 Ru4 68.02(16) . . ?
C61 C60 Ru4 128.1(2) . . ?
Ru3 C60 Ru4 76.24(10) . . ?
C66 C61 C62 117.9(3) . . ?
C66 C61 C60 124.0(3) . . ?
C62 C61 C60 118.1(3) . . ?
C63 C62 C61 121.0(4) . . ?
C63 C62 H62 119.5 . . ?
C61 C62 H62 119.5 . . ?
C64 C63 C62 120.2(4) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C65 C64 C63 119.5(4) . . ?
C65 C64 H64 120.3 . . ?
C63 C64 H64 120.3 . . ?
C64 C65 C66 120.6(4) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 H65 119.7 . . ?
C65 C66 C61 120.9(3) . . ?
C65 C66 H66 119.6 . . ?
C61 C66 H66 119.6 . . ?
O11 C67 Ru3 174.6(3) . . ?
O12 C68 Ru3 178.9(3) . . ?
O13 C69 Ru3 178.0(4) . . ?
O14 C70 Ru4 176.4(3) . . ?
O15 C71 Ru4 174.8(3) . . ?
O16 C72 Ru4 176.8(3) . . ?
Cl1 C73 Cl2 110.9(3) . . ?
Cl1 C73 H73A 109.5 . . ?
Cl2 C73 H73A 109.5 . . ?
Cl1 C73 H73B 109.5 . . ?
Cl2 C73 H73B 109.5 . . ?
H73A C73 H73B 108.1 . . ?
Cl3 C74 Cl3 117.3(5) . 2_655 ?
Cl3 C74 C74 60.4(4) . 2_655 ?
Cl3 C74 C74 56.9(3) 2_655 2_655 ?
Cl3 C74 H74A 107.5 . . ?
Cl3 C74 H74A 107.9 2_655 . ?
C74 C74 H74A 125.7 2_655 . ?
Cl3 C74 H74B 108.1 . . ?
Cl3 C74 H74B 108.4 2_655 . ?
C74 C74 H74B 126.9 2_655 . ?
H74A C74 H74B 107.4 . . ?
C2 N1 H1A 120.0 . . ?
C2 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C17 N2 H2A 120.0 . . ?
C17 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C38 N3 H3A 120.0 . . ?
C38 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C53 N4 H4A 120.0 . . ?
C53 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C74 Cl3 C74 62.7(5) . 2_655 ?

_refine_diff_density_max         2.341
_refine_diff_density_min         -2.117
_refine_diff_density_rms         0.101

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1545199'
_audit_update_record             
;
2018-01-15 deposited with the CCDC.
2018-01-15 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            'C46 H29 Cl2 N3 O9'
_chemical_formula_weight         838.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.8853(6)
_cell_length_b                   29.8669(14)
_cell_length_c                   12.3141(6)
_cell_angle_alpha                90
_cell_angle_beta                 115.109(2)
_cell_angle_gamma                90
_cell_volume                     3958.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    27760
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      26.06

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_F_000             1728
_exptl_transmission_factor_min   0.6480
_exptl_transmission_factor_max   0.7455
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.228
_shelx_estimated_absorpt_T_min   0.964
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            97243
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.109
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7759
_reflns_number_gt                6274
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.0867P)²+10.3006P] 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         7759
_refine_ls_number_parameters     541
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0925
_refine_ls_wR_factor_ref         0.2378
_refine_ls_wR_factor_gt          0.2251
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.109
_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
O1 O 0.4984(3) 0.05852(9) 0.1692(3) 0.0431(7) Uani 1 1 d . . . . .
O2 O 0.4791(8) 0.22650(17) 0.5429(5) 0.154(2) Uani 1 1 d . U . . .
O3 O 0.5152(7) 0.27289(12) 0.4462(4) 0.120(2) Uani 1 1 d . U . . .
O4 O 0.9024(3) 0.19395(10) 0.0977(4) 0.0668(10) Uani 1 1 d . . . . .
O5 O 1.3466(3) 0.02917(11) 0.2886(3) 0.0530(8) Uani 1 1 d . . . . .
O6 O 1.2353(3) -0.01086(11) 0.1340(3) 0.0624(9) Uani 1 1 d . . . . .
O7 O 0.4252(3) 0.17607(9) -0.3018(3) 0.0481(7) Uani 1 1 d . . . . .
O8 O 0.2990(3) -0.04557(10) -0.5472(3) 0.0586(9) Uani 1 1 d . . . . .
O9 O 0.1315(3) -0.00762(11) -0.6454(3) 0.0525(8) Uani 1 1 d . . . . .
N3 N 0.2360(3) -0.01149(11) -0.5646(3) 0.0433(8) Uani 1 1 d . . . . .
N2 N 1.2536(3) 0.02247(12) 0.1960(3) 0.0443(8) Uani 1 1 d . . . . .
N1 N 0.4965(5) 0.23613(12) 0.4612(4) 0.0641(12) Uani 1 1 d . U . . .
C1 C 0.5752(3) 0.10988(11) 0.0679(3) 0.0285(7) Uani 1 1 d . . . . .
C2 C 0.7007(3) 0.12149(11) 0.1106(3) 0.0311(7) Uani 1 1 d . . . . .
C3 C 0.7431(3) 0.13968(11) 0.0301(3) 0.0320(8) Uani 1 1 d . . . . .
C4 C 0.6643(3) 0.14420(11) -0.0916(3) 0.0298(7) Uani 1 1 d . . . . .
C5 C 0.5399(3) 0.13140(10) -0.1322(3) 0.0279(7) Uani 1 1 d . . . . .
C6 C 0.4932(3) 0.11476(11) -0.0530(3) 0.0281(7) Uani 1 1 d . . . . .
C7 C 0.5282(3) 0.09678(11) 0.1595(3) 0.0295(7) Uani 1 1 d . . . . .
C8 C 0.5199(3) 0.13359(11) 0.2383(3) 0.0263(7) Uani 1 1 d . . . . .
C9 C 0.5186(4) 0.12305(12) 0.3476(3) 0.0337(8) Uani 1 1 d . . . . .
H9 H 0.5237 0.0933 0.3717 0.040 Uiso 1 1 calc R U . . .
C10 C 0.5100(4) 0.15641(13) 0.4202(3) 0.0409(9) Uani 1 1 d . . . . .
H10 H 0.5087 0.1496 0.4934 0.049 Uiso 1 1 calc R U . . .
C11 C 0.5032(4) 0.20009(13) 0.3827(3) 0.0385(9) Uani 1 1 d . . . . .
C12 C 0.5032(5) 0.21200(13) 0.2750(4) 0.0468(11) Uani 1 1 d . . . . .
H12 H 0.4968 0.2418 0.2512 0.056 Uiso 1 1 calc R U . . .
C13 C 0.5130(4) 0.17814(12) 0.2033(3) 0.0398(9) Uani 1 1 d . . . . .
H13 H 0.5151 0.1852 0.1307 0.048 Uiso 1 1 calc R U . . .
C14 C 0.7866(3) 0.11156(13) 0.2380(3) 0.0367(8) Uani 1 1 d . . . . .
C15 C 0.8030(4) 0.06681(14) 0.2766(4) 0.0413(9) Uani 1 1 d . . . . .
H15 H 0.7595 0.0443 0.2230 0.050 Uiso 1 1 calc R U . . .
C16 C 0.8823(4) 0.05576(19) 0.3925(4) 0.0563(12) Uani 1 1 d . . . . .
H16 H 0.8927 0.0260 0.4166 0.068 Uiso 1 1 calc R U . . .
C17 C 0.9459(4) 0.0887(2) 0.4725(4) 0.0604(13) Uani 1 1 d . . . . .
H17 H 0.9996 0.0812 0.5507 0.072 Uiso 1 1 calc R U . . .
C18 C 0.9311(4) 0.1325(2) 0.4380(4) 0.0615(14) Uani 1 1 d . . . . .
H18 H 0.9739 0.1547 0.4932 0.074 Uiso 1 1 calc R U . . .
C19 C 0.8513(4) 0.14443(16) 0.3192(4) 0.0498(10) Uani 1 1 d . . . . .
H19 H 0.8424 0.1743 0.2956 0.060 Uiso 1 1 calc R U . . .
C20 C 0.8769(4) 0.15478(13) 0.0773(4) 0.0377(8) Uani 1 1 d . . . . .
C21 C 0.9735(3) 0.12018(12) 0.1005(3) 0.0338(8) Uani 1 1 d . . . . .
C22 C 1.0981(4) 0.13287(14) 0.1548(4) 0.0415(9) Uani 1 1 d . . . . .
H22 H 1.1192 0.1629 0.1709 0.050 Uiso 1 1 calc R U . . .
C23 C 1.1902(4) 0.10095(14) 0.1847(4) 0.0437(9) Uani 1 1 d . . . . .
H23 H 1.2735 0.1091 0.2217 0.052 Uiso 1 1 calc R U . . .
C24 C 1.1564(3) 0.05716(13) 0.1588(3) 0.0374(8) Uani 1 1 d . . . . .
C25 C 1.0345(4) 0.04345(13) 0.1044(4) 0.0389(9) Uani 1 1 d . . . . .
H25 H 1.0145 0.0134 0.0878 0.047 Uiso 1 1 calc R U . . .
C26 C 0.9429(3) 0.07547(13) 0.0751(3) 0.0367(8) Uani 1 1 d . . . . .
H26 H 0.8599 0.0670 0.0380 0.044 Uiso 1 1 calc R U . . .
C27 C 0.7151(3) 0.16055(12) -0.1768(3) 0.0333(8) Uani 1 1 d . . . . .
C28 C 0.7464(6) 0.20494(15) -0.1786(6) 0.0741(18) Uani 1 1 d . . . . .
H28 H 0.7351 0.2253 -0.1268 0.089 Uiso 1 1 calc R U . . .
C29 C 0.7946(8) 0.21932(17) -0.2572(7) 0.098(3) Uani 1 1 d . . . . .
H29 H 0.8148 0.2494 -0.2583 0.117 Uiso 1 1 calc R U . . .
C30 C 0.8129(5) 0.18985(17) -0.3332(5) 0.0625(14) Uani 1 1 d . . . . .
H30 H 0.8442 0.1999 -0.3865 0.075 Uiso 1 1 calc R U . . .
C31 C 0.7851(4) 0.14559(14) -0.3308(4) 0.0396(9) Uani 1 1 d . . . . .
H31 H 0.7993 0.1253 -0.3810 0.047 Uiso 1 1 calc R U . . .
C32 C 0.7352(3) 0.13090(12) -0.2528(3) 0.0310(7) Uani 1 1 d . . . . .
H32 H 0.7153 0.1008 -0.2521 0.037 Uiso 1 1 calc R U . . .
C33 C 0.4510(3) 0.13843(11) -0.2614(3) 0.0299(7) Uani 1 1 d . . . . .
C34 C 0.3942(3) 0.09871(11) -0.3381(3) 0.0291(7) Uani 1 1 d . . . . .
C35 C 0.2876(3) 0.10444(12) -0.4443(3) 0.0349(8) Uani 1 1 d . . . . .
H35 H 0.2526 0.1328 -0.4656 0.042 Uiso 1 1 calc R U . . .
C36 C 0.2336(4) 0.06843(13) -0.5178(3) 0.0368(8) Uani 1 1 d . . . . .
H36 H 0.1611 0.0718 -0.5878 0.044 Uiso 1 1 calc R U . . .
C37 C 0.2907(3) 0.02701(12) -0.4844(3) 0.0335(8) Uani 1 1 d . . . . .
C38 C 0.3962(4) 0.02025(12) -0.3805(3) 0.0369(8) Uani 1 1 d . . . . .
H38 H 0.4319 -0.0080 -0.3608 0.044 Uiso 1 1 calc R U . . .
C39 C 0.4481(3) 0.05636(12) -0.3060(3) 0.0347(8) Uani 1 1 d . . . . .
H39 H 0.5187 0.0525 -0.2346 0.042 Uiso 1 1 calc R U . . .
C40 C 0.3580(3) 0.10534(12) -0.0948(3) 0.0300(7) Uani 1 1 d . . . . .
C41 C 0.2732(4) 0.14045(14) -0.1321(4) 0.0403(9) Uani 1 1 d . . . . .
H41 H 0.3013 0.1696 -0.1314 0.048 Uiso 1 1 calc R U . . .
C42 C 0.1471(4) 0.13243(17) -0.1705(4) 0.0520(11) Uani 1 1 d . . . . .
H42 H 0.0913 0.1562 -0.1944 0.062 Uiso 1 1 calc R U . . .
C43 C 0.1040(4) 0.08942(17) -0.1732(4) 0.0511(11) Uani 1 1 d . . . . .
H43 H 0.0194 0.0841 -0.1990 0.061 Uiso 1 1 calc R U . . .
C44 C 0.1875(4) 0.05440(15) -0.1373(4) 0.0487(10) Uani 1 1 d . . . . .
H44 H 0.1587 0.0253 -0.1400 0.058 Uiso 1 1 calc R U . . .
C45 C 0.3140(4) 0.06211(13) -0.0972(4) 0.0397(9) Uani 1 1 d . . . . .
H45 H 0.3695 0.0382 -0.0718 0.048 Uiso 1 1 calc R U . . .
C46 C 0.1991(15) 0.2479(3) 0.0237(8) 0.194(7) Uani 1 1 d . . . . .
H46A H 0.1873 0.2158 0.0134 0.233 Uiso 1 1 calc R U . . .
H46B H 0.2876 0.2536 0.0553 0.233 Uiso 1 1 calc R U . . .
Cl1 Cl 0.1506(2) 0.26417(9) 0.1245(2) 0.1202(8) Uani 1 1 d . . . . .
Cl2 Cl 0.1273(4) 0.27306(9) -0.1172(2) 0.1655(14) Uani 1 1 d . . . . .


_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
O1 C7 1.217(4) . ?
O2 N1 1.147(5) . ?
O3 N1 1.150(5) . ?
O4 C20 1.208(5) . ?
O5 N2 1.222(5) . ?
O6 N2 1.217(5) . ?
O7 C33 1.215(4) . ?
O8 N3 1.227(5) . ?
O9 N3 1.223(4) . ?
N3 C37 1.475(5) . ?
N2 C24 1.473(5) . ?
N1 C11 1.471(5) . ?
C1 C2 1.398(5) . ?
C1 C6 1.399(5) . ?
C1 C7 1.508(5) . ?
C2 C3 1.398(5) . ?
C2 C14 1.494(5) . ?
C3 C4 1.396(5) . ?
C3 C20 1.511(5) . ?
C4 C5 1.398(5) . ?
C4 C27 1.498(5) . ?
C5 C6 1.401(5) . ?
C5 C33 1.505(5) . ?
C6 C40 1.492(5) . ?
C7 C8 1.497(5) . ?
C8 C9 1.389(5) . ?
C8 C13 1.390(5) . ?
C9 C10 1.371(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.375(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.373(5) . ?
C12 C13 1.379(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C19 1.379(6) . ?
C14 C15 1.404(6) . ?
C15 C16 1.376(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.371(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.364(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.411(7) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.480(5) . ?
C21 C26 1.384(5) . ?
C21 C22 1.394(5) . ?
C22 C23 1.378(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.365(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.375(5) . ?
C25 C26 1.377(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.379(6) . ?
C27 C32 1.381(5) . ?
C28 C29 1.387(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.368(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.366(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.396(5) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.488(5) . ?
C34 C35 1.393(5) . ?
C34 C39 1.397(5) . ?
C35 C36 1.377(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.387(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.375(5) . ?
C38 C39 1.380(5) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C45 1.389(5) . ?
C40 C41 1.390(5) . ?
C41 C42 1.389(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.378(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.379(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.389(6) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 Cl1 1.648(9) . ?
C46 Cl2 1.745(8) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?

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
O9 N3 O8 123.6(4) . . ?
O9 N3 C37 118.5(3) . . ?
O8 N3 C37 117.8(3) . . ?
O6 N2 O5 124.8(4) . . ?
O6 N2 C24 118.2(3) . . ?
O5 N2 C24 117.0(4) . . ?
O2 N1 O3 119.9(4) . . ?
O2 N1 C11 118.2(4) . . ?
O3 N1 C11 121.7(4) . . ?
C2 C1 C6 121.6(3) . . ?
C2 C1 C7 117.3(3) . . ?
C6 C1 C7 120.7(3) . . ?
C3 C2 C1 118.5(3) . . ?
C3 C2 C14 122.0(3) . . ?
C1 C2 C14 119.3(3) . . ?
C4 C3 C2 121.3(3) . . ?
C4 C3 C20 120.1(3) . . ?
C2 C3 C20 118.7(3) . . ?
C3 C4 C5 118.9(3) . . ?
C3 C4 C27 119.8(3) . . ?
C5 C4 C27 121.2(3) . . ?
C4 C5 C6 121.3(3) . . ?
C4 C5 C33 120.1(3) . . ?
C6 C5 C33 118.5(3) . . ?
C1 C6 C5 118.4(3) . . ?
C1 C6 C40 120.6(3) . . ?
C5 C6 C40 120.9(3) . . ?
O1 C7 C8 121.7(3) . . ?
O1 C7 C1 122.2(3) . . ?
C8 C7 C1 116.2(3) . . ?
C9 C8 C13 119.6(3) . . ?
C9 C8 C7 119.5(3) . . ?
C13 C8 C7 120.9(3) . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 118.7(3) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C12 C11 C10 123.1(3) . . ?
C12 C11 N1 117.9(3) . . ?
C10 C11 N1 119.0(3) . . ?
C11 C12 C13 117.6(3) . . ?
C11 C12 H12 121.2 . . ?
C13 C12 H12 121.2 . . ?
C12 C13 C8 120.9(3) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
C19 C14 C15 118.5(4) . . ?
C19 C14 C2 122.8(4) . . ?
C15 C14 C2 118.6(3) . . ?
C16 C15 C14 121.0(4) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C17 C16 C15 119.9(5) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 120.5(5) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 120.4(5) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C14 C19 C18 119.7(5) . . ?
C14 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
O4 C20 C21 122.0(4) . . ?
O4 C20 C3 120.0(4) . . ?
C21 C20 C3 118.0(3) . . ?
C26 C21 C22 119.6(3) . . ?
C26 C21 C20 121.5(3) . . ?
C22 C21 C20 118.8(3) . . ?
C23 C22 C21 120.1(4) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 118.6(4) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C23 C24 C25 122.9(4) . . ?
C23 C24 N2 119.2(3) . . ?
C25 C24 N2 117.8(4) . . ?
C24 C25 C26 118.2(4) . . ?
C24 C25 H25 120.9 . . ?
C26 C25 H25 120.9 . . ?
C25 C26 C21 120.5(4) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C28 C27 C32 118.7(3) . . ?
C28 C27 C4 121.0(3) . . ?
C32 C27 C4 120.2(3) . . ?
C27 C28 C29 120.2(4) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 120.8(4) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C31 C30 C29 119.9(4) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 119.8(4) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C27 C32 C31 120.7(3) . . ?
C27 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
O7 C33 C34 120.7(3) . . ?
O7 C33 C5 120.3(3) . . ?
C34 C33 C5 119.1(3) . . ?
C35 C34 C39 120.2(3) . . ?
C35 C34 C33 119.0(3) . . ?
C39 C34 C33 120.8(3) . . ?
C36 C35 C34 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 118.0(3) . . ?
C35 C36 H36 121.0 . . ?
C37 C36 H36 121.0 . . ?
C38 C37 C36 123.1(3) . . ?
C38 C37 N3 118.5(3) . . ?
C36 C37 N3 118.4(3) . . ?
C37 C38 C39 118.5(3) . . ?
C37 C38 H38 120.7 . . ?
C39 C38 H38 120.7 . . ?
C38 C39 C34 119.9(3) . . ?
C38 C39 H39 120.1 . . ?
C34 C39 H39 120.1 . . ?
C45 C40 C41 118.8(3) . . ?
C45 C40 C6 121.6(3) . . ?
C41 C40 C6 119.7(3) . . ?
C42 C41 C40 120.6(4) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C43 C42 C41 120.4(4) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 119.3(4) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
C43 C44 C45 120.8(4) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C40 C45 C44 120.2(4) . . ?
C40 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
Cl1 C46 Cl2 116.3(6) . . ?
Cl1 C46 H46A 108.2 . . ?
Cl2 C46 H46A 108.2 . . ?
Cl1 C46 H46B 108.2 . . ?
Cl2 C46 H46B 108.2 . . ?
H46A C46 H46B 107.4 . . ?

_refine_diff_density_max         1.517
_refine_diff_density_min         -1.272
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_1_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 1553512'
_audit_update_record             
;
2018-01-15 deposited with the CCDC.
2018-01-15 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            'C39 H25 Cl2 O8 Ru2'
_chemical_formula_weight         894.63

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.9086(9)
_cell_length_b                   18.4204(13)
_cell_length_c                   15.3269(12)
_cell_angle_alpha                90
_cell_angle_beta                 99.825(3)
_cell_angle_gamma                90
_cell_volume                     3591.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    33858
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      26.38

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_F_000             1780
_exptl_transmission_factor_min   0.6829
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.043
_shelx_estimated_absorpt_T_min   0.876
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64881
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_av_R_equivalents  0.0948
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.206
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7034
_reflns_number_gt                6132
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.0862P)²+10.3364P] 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         7034
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1509
_refine_ls_wR_factor_gt          0.1451
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.001
_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
Ru2 Ru 0.39742(3) 0.16099(2) 0.39522(2) 0.01831(13) Uani 1 1 d . . . . .
Ru1 Ru 0.37073(3) 0.29155(2) 0.31265(2) 0.01865(13) Uani 1 1 d . . . . .
Cl1 Cl 0.02431(13) 0.06001(9) 0.20995(14) 0.0565(5) Uani 1 1 d . . . . .
Cl2 Cl 0.83749(12) 0.19333(9) 0.40671(11) 0.0449(4) Uani 1 1 d . . . . .
C1 C 0.1213(4) 0.1811(3) 0.1623(3) 0.0250(10) Uani 1 1 d . . . . .
C2 C 0.0494(4) 0.1263(3) 0.1353(4) 0.0359(13) Uani 1 1 d . . . . .
C3 C -0.0006(5) 0.1201(4) 0.0489(5) 0.0440(15) Uani 1 1 d . . . . .
H3 H -0.0481 0.0813 0.0318 0.053 Uiso 1 1 calc R U . . .
C4 C 0.0189(5) 0.1708(4) -0.0128(4) 0.0466(16) Uani 1 1 d . . . . .
H4A H -0.0160 0.1668 -0.0724 0.056 Uiso 1 1 calc R U . . .
C5 C 0.0886(5) 0.2273(4) 0.0115(4) 0.0410(14) Uani 1 1 d . . . . .
H5 H 0.1000 0.2628 -0.0308 0.049 Uiso 1 1 calc R U . . .
C6 C 0.1412(4) 0.2315(3) 0.0972(4) 0.0308(11) Uani 1 1 d . . . . .
H6 H 0.1918 0.2688 0.1131 0.037 Uiso 1 1 calc R U . . .
C7 C 0.1783(4) 0.1875(3) 0.2557(3) 0.0239(10) Uani 1 1 d . . . . .
C8 C 0.2955(4) 0.1939(2) 0.2696(3) 0.0179(9) Uani 1 1 d . . . . .
C9 C 0.3595(4) 0.1357(2) 0.2462(3) 0.0183(9) Uani 1 1 d . . . . .
C10 C 0.3179(3) 0.0658(2) 0.2043(3) 0.0198(9) Uani 1 1 d . . . . .
C11 C 0.3188(4) 0.0012(3) 0.2511(4) 0.0314(12) Uani 1 1 d . . . . .
H11 H 0.3448 0.0007 0.3130 0.038 Uiso 1 1 calc R U . . .
C12 C 0.2820(5) -0.0628(3) 0.2086(4) 0.0410(14) Uani 1 1 d . . . . .
H12 H 0.2824 -0.1064 0.2417 0.049 Uiso 1 1 calc R U . . .
C13 C 0.2452(4) -0.0636(3) 0.1194(4) 0.0386(14) Uani 1 1 d . . . . .
H13 H 0.2203 -0.1075 0.0907 0.046 Uiso 1 1 calc R U . . .
C14 C 0.2446(4) 0.0002(3) 0.0713(4) 0.0313(12) Uani 1 1 d . . . . .
H14 H 0.2193 -0.0001 0.0093 0.038 Uiso 1 1 calc R U . . .
C15 C 0.2805(4) 0.0647(3) 0.1128(3) 0.0254(10) Uani 1 1 d . . . . .
H15 H 0.2798 0.1081 0.0793 0.031 Uiso 1 1 calc R U . . .
C16 C 0.6812(4) 0.2411(2) 0.2766(3) 0.0202(9) Uani 1 1 d . . . . .
C17 C 0.7870(4) 0.2245(3) 0.3007(4) 0.0291(11) Uani 1 1 d . . . . .
C18 C 0.8554(4) 0.2268(4) 0.2408(4) 0.0403(14) Uani 1 1 d . . . . .
H18 H 0.9276 0.2152 0.2589 0.048 Uiso 1 1 calc R U . . .
C19 C 0.8178(5) 0.2461(4) 0.1540(4) 0.0436(15) Uani 1 1 d . . . . .
H19 H 0.8647 0.2485 0.1126 0.052 Uiso 1 1 calc R U . . .
C20 C 0.7130(5) 0.2618(3) 0.1270(4) 0.0363(13) Uani 1 1 d . . . . .
H20 H 0.6873 0.2742 0.0671 0.044 Uiso 1 1 calc R U . . .
C21 C 0.6455(4) 0.2594(3) 0.1879(3) 0.0260(10) Uani 1 1 d . . . . .
H21A H 0.5732 0.2704 0.1692 0.031 Uiso 1 1 calc R U . . .
C22 C 0.6063(4) 0.2422(2) 0.3417(3) 0.0209(10) Uani 1 1 d . . . . .
C23 C 0.4952(4) 0.2189(2) 0.3104(3) 0.0180(9) Uani 1 1 d . . . . .
C24 C 0.4702(4) 0.1497(2) 0.2683(3) 0.0180(9) Uani 1 1 d . . . . .
C25 C 0.5518(4) 0.0998(2) 0.2450(3) 0.0205(9) Uani 1 1 d . . . . .
C26 C 0.6326(4) 0.0716(3) 0.3065(4) 0.0327(12) Uani 1 1 d . . . . .
H26 H 0.6316 0.0777 0.3679 0.039 Uiso 1 1 calc R U . . .
C27 C 0.7155(4) 0.0343(3) 0.2794(4) 0.0374(13) Uani 1 1 d . . . . .
H27 H 0.7700 0.0146 0.3223 0.045 Uiso 1 1 calc R U . . .
C28 C 0.7186(4) 0.0260(3) 0.1910(4) 0.0364(13) Uani 1 1 d . . . . .
H28 H 0.7765 0.0022 0.1727 0.044 Uiso 1 1 calc R U . . .
C29 C 0.6375(4) 0.0523(3) 0.1286(4) 0.0349(12) Uani 1 1 d . . . . .
H29 H 0.6389 0.0458 0.0674 0.042 Uiso 1 1 calc R U . . .
C30 C 0.5537(4) 0.0882(3) 0.1554(3) 0.0292(11) Uani 1 1 d . . . . .
H30 H 0.4971 0.1050 0.1123 0.035 Uiso 1 1 calc R U . . .
C31 C 0.2422(5) 0.3379(3) 0.3361(4) 0.0343(13) Uani 1 1 d . . . . .
C32 C 0.4586(4) 0.3654(3) 0.3827(3) 0.0280(11) Uani 1 1 d . . . . .
C33 C 0.3735(4) 0.3420(3) 0.2065(3) 0.0244(10) Uani 1 1 d . . . . .
C34 C 0.2898(5) 0.1031(3) 0.4346(4) 0.0369(13) Uani 1 1 d . . . . .
C35 C 0.3909(4) 0.2356(3) 0.4805(3) 0.0266(11) Uani 1 1 d . . . . .
C36 C 0.5028(4) 0.1084(3) 0.4746(4) 0.0324(12) Uani 1 1 d . . . . .
O1 O 0.1294(3) 0.1909(3) 0.3165(3) 0.0380(9) Uani 1 1 d . . . . .
O2 O 0.6339(3) 0.2655(2) 0.4162(2) 0.0303(8) Uani 1 1 d . . . . .
O3 O 0.1693(4) 0.3648(3) 0.3519(4) 0.0623(15) Uani 1 1 d . . . . .
O4 O 0.5073(3) 0.4078(2) 0.4246(3) 0.0429(10) Uani 1 1 d . . . . .
O5 O 0.3760(3) 0.3717(2) 0.1423(3) 0.0395(10) Uani 1 1 d . . . . .
O6 O 0.2274(4) 0.0688(3) 0.4587(3) 0.0634(15) Uani 1 1 d . . . . .
O7 O 0.3902(4) 0.2719(2) 0.5405(3) 0.0397(10) Uani 1 1 d . . . . .
O8 O 0.5628(4) 0.0786(3) 0.5246(3) 0.0539(12) Uani 1 1 d . . . . .
C39 C 0.9782(6) -0.0068(6) 0.4537(6) 0.074(3) Uani 1 1 d . . . . .
H39A H 1.0014 0.0324 0.4172 0.089 Uiso 1 1 calc R U . . .
H39B H 0.9006 -0.0048 0.4462 0.089 Uiso 1 1 calc R U . . .
C38 C 1.0106(11) -0.0803(6) 0.4192(9) 0.116(5) Uani 1 1 d . . . . .
H38A H 1.0879 -0.0800 0.4227 0.139 Uiso 1 1 calc R U . . .
H38B H 0.9939 -0.1185 0.4601 0.139 Uiso 1 1 calc R U . . .
C37 C 0.9648(10) -0.1006(8) 0.3322(8) 0.121(5) Uani 1 1 d . . . . .
H37A H 0.9917 -0.1482 0.3184 0.181 Uiso 1 1 calc R U . . .
H37B H 0.8882 -0.1031 0.3277 0.181 Uiso 1 1 calc R U . . .
H37C H 0.9826 -0.0645 0.2902 0.181 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
Ru2 C35 1.909(5) . ?
Ru2 C36 1.924(6) . ?
Ru2 C34 1.928(6) . ?
Ru2 C8 2.223(4) . ?
Ru2 C23 2.232(4) . ?
Ru2 C9 2.300(4) . ?
Ru2 C24 2.309(4) . ?
Ru2 Ru1 2.7121(5) . ?
Ru1 C33 1.879(5) . ?
Ru1 C31 1.953(6) . ?
Ru1 C32 1.968(5) . ?
Ru1 C23 2.095(5) . ?
Ru1 C8 2.097(5) . ?
Cl1 C2 1.742(6) . ?
Cl2 C17 1.741(6) . ?
C1 C2 1.385(8) . ?
C1 C6 1.418(8) . ?
C1 C7 1.498(7) . ?
C2 C3 1.376(9) . ?
C3 C4 1.381(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(9) . ?
C4 H4A 0.9500 . ?
C5 C6 1.374(8) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 O1 1.213(6) . ?
C7 C8 1.496(7) . ?
C8 C9 1.435(6) . ?
C9 C24 1.434(6) . ?
C9 C10 1.497(6) . ?
C10 C11 1.390(7) . ?
C10 C15 1.402(7) . ?
C11 C12 1.391(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.368(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(7) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.387(7) . ?
C16 C21 1.400(7) . ?
C16 C22 1.502(7) . ?
C17 C18 1.380(8) . ?
C18 C19 1.383(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.376(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(8) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9500 . ?
C22 O2 1.217(6) . ?
C22 C23 1.496(6) . ?
C23 C24 1.441(6) . ?
C24 C25 1.488(6) . ?
C25 C26 1.383(7) . ?
C25 C30 1.393(7) . ?
C26 C27 1.393(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.370(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.379(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(7) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 O3 1.126(7) . ?
C32 O4 1.132(7) . ?
C33 O5 1.132(6) . ?
C34 O6 1.134(7) . ?
C35 O7 1.138(6) . ?
C36 O8 1.134(7) . ?
C39 C39 1.456(17) 3_756 ?
C39 C38 1.537(16) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C38 C37 1.414(16) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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
C35 Ru2 C36 92.2(2) . . ?
C35 Ru2 C34 93.8(2) . . ?
C36 Ru2 C34 89.6(2) . . ?
C35 Ru2 C8 107.99(19) . . ?
C36 Ru2 C8 159.2(2) . . ?
C34 Ru2 C8 94.0(2) . . ?
C35 Ru2 C23 98.63(19) . . ?
C36 Ru2 C23 101.5(2) . . ?
C34 Ru2 C23 162.9(2) . . ?
C8 Ru2 C23 71.04(16) . . ?
C35 Ru2 C9 143.07(18) . . ?
C36 Ru2 C9 122.2(2) . . ?
C34 Ru2 C9 99.0(2) . . ?
C8 Ru2 C9 36.95(16) . . ?
C23 Ru2 C9 64.16(16) . . ?
C35 Ru2 C24 135.53(18) . . ?
C36 Ru2 C24 98.17(19) . . ?
C34 Ru2 C24 129.2(2) . . ?
C8 Ru2 C24 63.91(16) . . ?
C23 Ru2 C24 36.94(16) . . ?
C9 Ru2 C24 36.25(16) . . ?
C35 Ru2 Ru1 70.39(15) . . ?
C36 Ru2 Ru1 139.58(17) . . ?
C34 Ru2 Ru1 126.54(19) . . ?
C8 Ru2 Ru1 49.08(12) . . ?
C23 Ru2 Ru1 48.97(12) . . ?
C9 Ru2 Ru1 74.20(11) . . ?
C24 Ru2 Ru1 73.99(11) . . ?
C33 Ru1 C31 94.9(2) . . ?
C33 Ru1 C32 92.1(2) . . ?
C31 Ru1 C32 91.5(2) . . ?
C33 Ru1 C23 100.00(19) . . ?
C31 Ru1 C23 163.7(2) . . ?
C32 Ru1 C23 94.49(19) . . ?
C33 Ru1 C8 103.20(19) . . ?
C31 Ru1 C8 94.1(2) . . ?
C32 Ru1 C8 163.23(19) . . ?
C23 Ru1 C8 76.24(18) . . ?
C33 Ru1 Ru2 145.38(14) . . ?
C31 Ru1 Ru2 110.27(16) . . ?
C32 Ru1 Ru2 110.04(15) . . ?
C23 Ru1 Ru2 53.47(12) . . ?
C8 Ru1 Ru2 53.22(12) . . ?
C2 C1 C6 117.4(5) . . ?
C2 C1 C7 122.5(5) . . ?
C6 C1 C7 120.1(5) . . ?
C3 C2 C1 121.9(6) . . ?
C3 C2 Cl1 117.7(5) . . ?
C1 C2 Cl1 120.4(5) . . ?
C2 C3 C4 119.5(6) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 120.6(6) . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
C6 C5 C4 119.5(6) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C1 121.0(5) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
O1 C7 C8 122.2(5) . . ?
O1 C7 C1 120.2(5) . . ?
C8 C7 C1 117.5(4) . . ?
C9 C8 C7 121.2(4) . . ?
C9 C8 Ru1 117.6(3) . . ?
C7 C8 Ru1 121.0(3) . . ?
C9 C8 Ru2 74.4(2) . . ?
C7 C8 Ru2 122.5(3) . . ?
Ru1 C8 Ru2 77.71(15) . . ?
C24 C9 C8 113.6(4) . . ?
C24 C9 C10 121.7(4) . . ?
C8 C9 C10 124.7(4) . . ?
C24 C9 Ru2 72.2(2) . . ?
C8 C9 Ru2 68.6(2) . . ?
C10 C9 Ru2 126.9(3) . . ?
C11 C10 C15 118.4(4) . . ?
C11 C10 C9 123.0(4) . . ?
C15 C10 C9 118.6(4) . . ?
C10 C11 C12 120.8(5) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C11 120.6(5) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 119.5(5) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C13 C14 C15 120.6(5) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C10 120.1(5) . . ?
C14 C15 H15 119.9 . . ?
C10 C15 H15 119.9 . . ?
C17 C16 C21 117.3(5) . . ?
C17 C16 C22 122.8(4) . . ?
C21 C16 C22 119.9(4) . . ?
C18 C17 C16 121.9(5) . . ?
C18 C17 Cl2 116.8(4) . . ?
C16 C17 Cl2 121.1(4) . . ?
C17 C18 C19 119.3(5) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C20 C19 C18 120.6(5) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 119.4(5) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C20 C21 C16 121.5(5) . . ?
C20 C21 H21A 119.3 . . ?
C16 C21 H21A 119.3 . . ?
O2 C22 C23 120.9(4) . . ?
O2 C22 C16 120.7(4) . . ?
C23 C22 C16 118.3(4) . . ?
C24 C23 C22 121.8(4) . . ?
C24 C23 Ru1 117.3(3) . . ?
C22 C23 Ru1 120.5(3) . . ?
C24 C23 Ru2 74.5(3) . . ?
C22 C23 Ru2 123.9(3) . . ?
Ru1 C23 Ru2 77.56(15) . . ?
C9 C24 C23 113.8(4) . . ?
C9 C24 C25 123.4(4) . . ?
C23 C24 C25 122.8(4) . . ?
C9 C24 Ru2 71.5(2) . . ?
C23 C24 Ru2 68.6(2) . . ?
C25 C24 Ru2 131.7(3) . . ?
C26 C25 C30 118.4(5) . . ?
C26 C25 C24 123.4(4) . . ?
C30 C25 C24 117.7(4) . . ?
C25 C26 C27 120.6(5) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C28 C27 C26 120.2(5) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 119.9(5) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 119.9(5) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C25 120.7(5) . . ?
C29 C30 H30 119.6 . . ?
C25 C30 H30 119.6 . . ?
O3 C31 Ru1 178.1(6) . . ?
O4 C32 Ru1 178.1(5) . . ?
O5 C33 Ru1 179.1(5) . . ?
O6 C34 Ru2 179.1(6) . . ?
O7 C35 Ru2 169.7(4) . . ?
O8 C36 Ru2 176.8(5) . . ?
C39 C39 C38 113.9(11) 3_756 . ?
C39 C39 H39A 108.8 3_756 . ?
C38 C39 H39A 108.8 . . ?
C39 C39 H39B 108.8 3_756 . ?
C38 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
C37 C38 C39 117.6(10) . . ?
C37 C38 H38A 107.9 . . ?
C39 C38 H38A 107.9 . . ?
C37 C38 H38B 107.9 . . ?
C39 C38 H38B 107.9 . . ?
H38A C38 H38B 107.2 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

_refine_diff_density_max         2.350
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.180

####################################################################### 
# 
# 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_1_CCDC7
_database_code_depnum_ccdc_archive 'CCDC 1553513'
_audit_update_record             
;
2018-01-15 deposited with the CCDC.
2018-01-15 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            'C72 H44 N4 O16 Ru4'
_chemical_formula_weight         1625.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.2308(5)
_cell_length_b                   16.6116(6)
_cell_length_c                   17.2975(6)
_cell_angle_alpha                66.8670(10)
_cell_angle_beta                 81.1140(10)
_cell_angle_gamma                68.6040(10)
_cell_volume                     3254.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    89112
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      26.39

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_F_000             1616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.984
_shelx_estimated_absorpt_T_min   0.866
_shelx_estimated_absorpt_T_max   0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6912
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            121761
_diffrn_reflns_av_unetI/netI     0.0115
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.488
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             12742
_reflns_number_gt                11975
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.0467P)²+0.7820P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0164(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         12742
_refine_ls_number_parameters     866
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0234
_refine_ls_wR_factor_ref         0.0831
_refine_ls_wR_factor_gt          0.0667
_refine_ls_goodness_of_fit_ref   1.380
_refine_ls_restrained_S_all      1.380
_refine_ls_shift/su_max          0.002
_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 0.45087(2) 0.16698(2) 0.29040(2) 0.01883(6) Uani 1 1 d . . . . .
Ru2 Ru 0.43696(2) 0.34638(2) 0.18895(2) 0.02067(7) Uani 1 1 d . . . . .
Ru3 Ru 0.07531(2) 0.84168(2) 0.45565(2) 0.01864(6) Uani 1 1 d . . . . .
Ru4 Ru 0.11152(2) 0.65449(2) 0.52266(2) 0.01841(6) Uani 1 1 d . . . . .
O1 O 0.31781(13) 0.06961(10) 0.21353(10) 0.0267(3) Uani 1 1 d . . . . .
O2 O 0.71780(13) 0.15844(13) 0.23010(11) 0.0339(4) Uani 1 1 d . . . . .
O3 O 0.4236(2) -0.02365(15) 0.38118(14) 0.0652(7) Uani 1 1 d . . . . .
O4 O 0.30868(15) 0.24127(15) 0.42008(12) 0.0413(5) Uani 1 1 d . . . . .
O5 O 0.64432(16) 0.09082(17) 0.40528(12) 0.0520(6) Uani 1 1 d . . . . .
O6 O 0.27410(15) 0.47588(13) 0.27320(13) 0.0392(4) Uani 1 1 d . . . . .
O7 O 0.40045(16) 0.47117(13) 0.00538(12) 0.0440(5) Uani 1 1 d . . . . .
O8 O 0.62657(18) 0.39639(19) 0.2191(2) 0.0710(8) Uani 1 1 d . . . . .
O9 O -0.16091(13) 0.81091(12) 0.42058(11) 0.0331(4) Uani 1 1 d . . . . .
O10 O 0.25487(12) 0.90624(10) 0.28834(10) 0.0249(3) Uani 1 1 d . . . . .
O11 O -0.15295(16) 0.90981(18) 0.52579(16) 0.0594(7) Uani 1 1 d . . . . .
O12 O 0.16706(16) 0.82410(15) 0.61497(12) 0.0458(5) Uani 1 1 d . . . . .
O13 O 0.06555(18) 1.04200(12) 0.35012(13) 0.0452(5) Uani 1 1 d . . . . .
O14 O 0.19127(16) 0.48020(12) 0.48124(12) 0.0408(4) Uani 1 1 d . . . . .
O15 O -0.09972(14) 0.62505(13) 0.61348(12) 0.0396(4) Uani 1 1 d . . . . .
O16 O 0.23471(15) 0.57029(14) 0.68860(11) 0.0392(4) Uani 1 1 d . . . . .
C1 C 0.24591(16) 0.18678(14) 0.08399(13) 0.0185(4) Uani 1 1 d . . . . .
C2 C 0.16708(17) 0.14948(15) 0.07875(14) 0.0213(4) Uani 1 1 d . . . . .
C3 C 0.10394(18) 0.19443(17) 0.00555(15) 0.0278(5) Uani 1 1 d . . . . .
H3 H 0.0503 0.1726 0.0014 0.033 Uiso 1 1 calc R U . . .
C4 C 0.11941(19) 0.26932(18) -0.05953(15) 0.0308(5) Uani 1 1 d . . . . .
H4 H 0.0774 0.2964 -0.1074 0.037 Uiso 1 1 calc R U . . .
C5 C 0.19756(19) 0.30567(17) -0.05503(15) 0.0296(5) Uani 1 1 d . . . . .
H5 H 0.2080 0.3565 -0.0995 0.035 Uiso 1 1 calc R U . . .
C6 C 0.25844(17) 0.26478(15) 0.01631(14) 0.0230(4) Uani 1 1 d . . . . .
H6 H 0.3096 0.2894 0.0201 0.028 Uiso 1 1 calc R U . . .
C7 C 0.31265(16) 0.14503(14) 0.15889(13) 0.0180(4) Uani 1 1 d . . . . .
C8 C 0.37750(16) 0.19952(14) 0.16859(12) 0.0171(4) Uani 1 1 d . . . . .
C9 C 0.32990(16) 0.28205(14) 0.18582(13) 0.0186(4) Uani 1 1 d . . . . .
C10 C 0.20881(17) 0.31878(15) 0.19114(13) 0.0201(4) Uani 1 1 d . . . . .
C11 C 0.14698(18) 0.26576(16) 0.24481(14) 0.0247(5) Uani 1 1 d . . . . .
H11 H 0.1814 0.2071 0.2836 0.030 Uiso 1 1 calc R U . . .
C12 C 0.03424(19) 0.30024(18) 0.24046(16) 0.0306(5) Uani 1 1 d . . . . .
H12 H -0.0061 0.2643 0.2763 0.037 Uiso 1 1 calc R U . . .
C13 C -0.01842(19) 0.38731(19) 0.18341(17) 0.0336(6) Uani 1 1 d . . . . .
H13 H -0.0937 0.4093 0.1799 0.040 Uiso 1 1 calc R U . . .
C14 C 0.04114(19) 0.44147(18) 0.13169(17) 0.0338(6) Uani 1 1 d . . . . .
H14 H 0.0059 0.5005 0.0938 0.041 Uiso 1 1 calc R U . . .
C15 C 0.15446(18) 0.40786(16) 0.13598(16) 0.0280(5) Uani 1 1 d . . . . .
H15 H 0.1940 0.4454 0.1017 0.034 Uiso 1 1 calc R U . . .
C16 C 0.70735(17) 0.25288(15) 0.08547(15) 0.0248(5) Uani 1 1 d . . . . .
C17 C 0.80744(18) 0.26827(17) 0.08133(17) 0.0313(5) Uani 1 1 d . . . . .
C18 C 0.8409(2) 0.32074(18) 0.0023(2) 0.0434(7) Uani 1 1 d . . . . .
H18 H 0.9033 0.3354 -0.0012 0.052 Uiso 1 1 calc R U . . .
C19 C 0.7849(2) 0.35072(19) -0.0692(2) 0.0454(7) Uani 1 1 d . . . . .
H19 H 0.8107 0.3837 -0.1205 0.055 Uiso 1 1 calc R U . . .
C20 C 0.6890(2) 0.33237(19) -0.06612(18) 0.0417(6) Uani 1 1 d . . . . .
H20 H 0.6520 0.3508 -0.1150 0.050 Uiso 1 1 calc R U . . .
C21 C 0.65093(19) 0.28633(16) 0.01113(16) 0.0297(5) Uani 1 1 d . . . . .
H21 H 0.5850 0.2771 0.0139 0.036 Uiso 1 1 calc R U . . .
C22 C 0.66210(17) 0.20631(15) 0.16715(15) 0.0237(4) Uani 1 1 d . . . . .
C23 C 0.54123(17) 0.22680(14) 0.17237(13) 0.0203(4) Uani 1 1 d . . . . .
C24 C 0.49574(16) 0.16724(14) 0.16072(13) 0.0182(4) Uani 1 1 d . . . . .
C25 C 0.55792(16) 0.08674(15) 0.13454(14) 0.0205(4) Uani 1 1 d . . . . .
C26 C 0.62931(18) 0.00508(15) 0.18763(15) 0.0266(5) Uani 1 1 d . . . . .
H26 H 0.6387 -0.0013 0.2422 0.032 Uiso 1 1 calc R U . . .
C27 C 0.68707(19) -0.06743(16) 0.15933(18) 0.0333(6) Uani 1 1 d . . . . .
H27 H 0.7346 -0.1220 0.1952 0.040 Uiso 1 1 calc R U . . .
C28 C 0.6739(2) -0.05836(18) 0.07863(18) 0.0356(6) Uani 1 1 d . . . . .
H28 H 0.7117 -0.1072 0.0604 0.043 Uiso 1 1 calc R U . . .
C29 C 0.6047(2) 0.02297(19) 0.02469(17) 0.0379(6) Uani 1 1 d . . . . .
H29 H 0.5970 0.0294 -0.0302 0.045 Uiso 1 1 calc R U . . .
C30 C 0.54632(19) 0.09541(17) 0.05271(15) 0.0298(5) Uani 1 1 d . . . . .
H30 H 0.4993 0.1500 0.0164 0.036 Uiso 1 1 calc R U . . .
C31 C 0.4307(2) 0.04668(18) 0.34392(16) 0.0372(6) Uani 1 1 d . . . . .
C32 C 0.36181(18) 0.21514(17) 0.37097(15) 0.0280(5) Uani 1 1 d . . . . .
C33 C 0.5759(2) 0.12039(19) 0.35958(16) 0.0332(5) Uani 1 1 d . . . . .
C34 C 0.33280(19) 0.42893(16) 0.24100(15) 0.0267(5) Uani 1 1 d . . . . .
C35 C 0.41571(19) 0.42828(16) 0.07519(17) 0.0291(5) Uani 1 1 d . . . . .
C36 C 0.5565(2) 0.37775(19) 0.2097(2) 0.0394(6) Uani 1 1 d . . . . .
C37 C -0.09488(18) 0.70177(15) 0.35267(13) 0.0229(4) Uani 1 1 d . . . . .
C38 C -0.19909(19) 0.70112(17) 0.34203(14) 0.0282(5) Uani 1 1 d . . . . .
C39 C -0.2040(2) 0.64295(19) 0.30189(16) 0.0364(6) Uani 1 1 d . . . . .
H39 H -0.2712 0.6407 0.2950 0.044 Uiso 1 1 calc R U . . .
C40 C -0.1128(2) 0.59002(18) 0.27298(15) 0.0345(6) Uani 1 1 d . . . . .
H40 H -0.1189 0.5525 0.2470 0.041 Uiso 1 1 calc R U . . .
C41 C -0.0107(2) 0.59142(16) 0.28182(15) 0.0302(5) Uani 1 1 d . . . . .
H41 H 0.0512 0.5561 0.2612 0.036 Uiso 1 1 calc R U . . .
C42 C -0.00345(19) 0.64627(15) 0.32179(14) 0.0251(5) Uani 1 1 d . . . . .
H42 H 0.0648 0.6466 0.3286 0.030 Uiso 1 1 calc R U . . .
C43 C -0.08306(17) 0.75877(15) 0.39575(13) 0.0225(4) Uani 1 1 d . . . . .
C44 C 0.03069(17) 0.74719(14) 0.41219(13) 0.0192(4) Uani 1 1 d . . . . .
C45 C 0.08885(16) 0.79679(14) 0.34732(13) 0.0178(4) Uani 1 1 d . . . . .
C46 C 0.04682(16) 0.85609(14) 0.26061(13) 0.0188(4) Uani 1 1 d . . . . .
C47 C -0.04604(17) 0.93516(15) 0.24549(14) 0.0243(4) Uani 1 1 d . . . . .
H47 H -0.0789 0.9553 0.2893 0.029 Uiso 1 1 calc R U . . .
C48 C -0.08949(18) 0.98385(16) 0.16542(15) 0.0296(5) Uani 1 1 d . . . . .
H48 H -0.1508 1.0368 0.1555 0.036 Uiso 1 1 calc R U . . .
C49 C -0.0413(2) 0.95344(18) 0.10031(15) 0.0331(5) Uani 1 1 d . . . . .
H49 H -0.0717 0.9848 0.0471 0.040 Uiso 1 1 calc R U . . .
C50 C 0.05253(19) 0.87598(17) 0.11451(15) 0.0301(5) Uani 1 1 d . . . . .
H50 H 0.0859 0.8566 0.0705 0.036 Uiso 1 1 calc R U . . .
C51 C 0.09630(18) 0.82782(15) 0.19426(14) 0.0238(4) Uani 1 1 d . . . . .
H51 H 0.1592 0.7762 0.2035 0.029 Uiso 1 1 calc R U . . .
C52 C 0.36487(17) 0.76277(14) 0.27544(13) 0.0191(4) Uani 1 1 d . . . . .
C53 C 0.44685(17) 0.79690(16) 0.22491(14) 0.0239(4) Uani 1 1 d . . . . .
C54 C 0.53157(19) 0.73683(18) 0.19247(16) 0.0315(5) Uani 1 1 d . . . . .
H54 H 0.5853 0.7582 0.1588 0.038 Uiso 1 1 calc R U . . .
C55 C 0.5361(2) 0.64759(18) 0.20973(16) 0.0339(5) Uani 1 1 d . . . . .
H55 H 0.5927 0.6094 0.1876 0.041 Uiso 1 1 calc R U . . .
C56 C 0.4569(2) 0.61349(16) 0.26009(16) 0.0314(5) Uani 1 1 d . . . . .
H56 H 0.4605 0.5528 0.2719 0.038 Uiso 1 1 calc R U . . .
C57 C 0.37332(18) 0.67070(15) 0.29207(14) 0.0242(4) Uani 1 1 d . . . . .
H57 H 0.3207 0.6477 0.3258 0.029 Uiso 1 1 calc R U . . .
C58 C 0.27397(16) 0.82264(14) 0.30940(13) 0.0182(4) Uani 1 1 d . . . . .
C59 C 0.19861(16) 0.77758(13) 0.37223(13) 0.0169(4) Uani 1 1 d . . . . .
C60 C 0.22723(16) 0.71437(13) 0.45518(13) 0.0177(4) Uani 1 1 d . . . . .
C61 C 0.33669(17) 0.69584(14) 0.48482(13) 0.0189(4) Uani 1 1 d . . . . .
C62 C 0.40438(18) 0.60430(15) 0.52296(14) 0.0234(4) Uani 1 1 d . . . . .
H62 H 0.3791 0.5557 0.5328 0.028 Uiso 1 1 calc R U . . .
C63 C 0.50913(19) 0.58505(16) 0.54636(15) 0.0283(5) Uani 1 1 d . . . . .
H63 H 0.5538 0.5237 0.5704 0.034 Uiso 1 1 calc R U . . .
C64 C 0.54746(18) 0.65636(17) 0.53420(15) 0.0276(5) Uani 1 1 d . . . . .
H64 H 0.6175 0.6433 0.5499 0.033 Uiso 1 1 calc R U . . .
C65 C 0.48020(18) 0.74722(16) 0.49849(14) 0.0249(5) Uani 1 1 d . . . . .
H65 H 0.5049 0.7955 0.4911 0.030 Uiso 1 1 calc R U . . .
C66 C 0.37643(17) 0.76742(15) 0.47348(13) 0.0212(4) Uani 1 1 d . . . . .
H66 H 0.3327 0.8290 0.4489 0.025 Uiso 1 1 calc R U . . .
C67 C -0.0703(2) 0.88448(19) 0.49739(17) 0.0355(6) Uani 1 1 d . . . . .
C68 C 0.13190(19) 0.83243(17) 0.55551(15) 0.0291(5) Uani 1 1 d . . . . .
C69 C 0.0727(2) 0.96787(17) 0.38713(16) 0.0310(5) Uani 1 1 d . . . . .
C70 C 0.16128(18) 0.54370(16) 0.49945(14) 0.0252(5) Uani 1 1 d . . . . .
C71 C -0.02198(19) 0.63532(15) 0.58065(14) 0.0258(5) Uani 1 1 d . . . . .
C72 C 0.18905(19) 0.60135(16) 0.62772(14) 0.0263(5) Uani 1 1 d . . . . .
N1 N 0.14908(17) 0.07539(14) 0.14064(14) 0.0323(5) Uani 1 1 d . . . . .
H1A H 0.0995 0.0560 0.1352 0.039 Uiso 1 1 calc R U . . .
H1B H 0.1872 0.0475 0.1855 0.039 Uiso 1 1 calc R U . . .
N2 N 0.86908(18) 0.23479(19) 0.14977(17) 0.0473(6) Uani 1 1 d . . . . .
H2A H 0.9290 0.2455 0.1452 0.057 Uiso 1 1 calc R U . . .
H2B H 0.8484 0.2028 0.1979 0.057 Uiso 1 1 calc R U . . .
N3 N -0.29166(17) 0.75410(17) 0.36807(15) 0.0407(5) Uani 1 1 d . . . . .
H3A H -0.3534 0.7524 0.3602 0.049 Uiso 1 1 calc R U . . .
H3B H -0.2888 0.7894 0.3924 0.049 Uiso 1 1 calc R U . . .
N4 N 0.44675(17) 0.88355(14) 0.20716(14) 0.0344(5) Uani 1 1 d . . . . .
H4A H 0.4978 0.9016 0.1765 0.041 Uiso 1 1 calc R U . . .
H4B H 0.3956 0.9208 0.2265 0.041 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 C32 1.911(2) . ?
Ru1 C33 1.928(2) . ?
Ru1 C31 1.944(3) . ?
Ru1 C24 2.229(2) . ?
Ru1 C8 2.2425(19) . ?
Ru1 C23 2.259(2) . ?
Ru1 C9 2.331(2) . ?
Ru1 Ru2 2.7542(3) . ?
Ru2 C35 1.895(3) . ?
Ru2 C34 1.949(2) . ?
Ru2 C36 1.957(2) . ?
Ru2 C23 2.063(2) . ?
Ru2 C9 2.080(2) . ?
Ru3 C68 1.917(2) . ?
Ru3 C67 1.927(3) . ?
Ru3 C69 1.951(2) . ?
Ru3 C45 2.235(2) . ?
Ru3 C59 2.256(2) . ?
Ru3 C44 2.262(2) . ?
Ru3 C60 2.328(2) . ?
Ru3 Ru4 2.7376(3) . ?
Ru4 C70 1.897(2) . ?
Ru4 C72 1.946(2) . ?
Ru4 C71 1.959(2) . ?
Ru4 C44 2.070(2) . ?
Ru4 C60 2.084(2) . ?
O1 C7 1.223(3) . ?
O2 C22 1.225(3) . ?
O3 C31 1.122(3) . ?
O4 C32 1.134(3) . ?
O5 C33 1.130(3) . ?
O6 C34 1.135(3) . ?
O7 C35 1.141(3) . ?
O8 C36 1.130(3) . ?
O9 C43 1.225(3) . ?
O10 C58 1.225(3) . ?
O11 C67 1.129(3) . ?
O12 C68 1.132(3) . ?
O13 C69 1.118(3) . ?
O14 C70 1.134(3) . ?
O15 C71 1.132(3) . ?
O16 C72 1.132(3) . ?
C1 C6 1.408(3) . ?
C1 C2 1.423(3) . ?
C1 C7 1.463(3) . ?
C2 N1 1.348(3) . ?
C2 C3 1.410(3) . ?
C3 C4 1.368(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.399(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.372(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.521(3) . ?
C8 C9 1.414(3) . ?
C8 C24 1.461(3) . ?
C9 C10 1.494(3) . ?
C10 C15 1.394(3) . ?
C10 C11 1.398(3) . ?
C11 C12 1.391(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.381(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.378(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.399(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C21 1.397(3) . ?
C16 C17 1.424(3) . ?
C16 C22 1.473(3) . ?
C17 N2 1.351(4) . ?
C17 C18 1.408(4) . ?
C18 C19 1.362(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.398(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.377(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.505(3) . ?
C23 C24 1.418(3) . ?
C24 C25 1.493(3) . ?
C25 C26 1.389(3) . ?
C25 C30 1.392(3) . ?
C26 C27 1.397(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.376(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.380(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.394(3) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C37 C42 1.404(3) . ?
C37 C38 1.423(3) . ?
C37 C43 1.475(3) . ?
C38 N3 1.353(3) . ?
C38 C39 1.417(4) . ?
C39 C40 1.366(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.391(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.377(3) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.504(3) . ?
C44 C45 1.414(3) . ?
C45 C59 1.464(3) . ?
C45 C46 1.492(3) . ?
C46 C51 1.391(3) . ?
C46 C47 1.398(3) . ?
C47 C48 1.389(3) . ?
C47 H47 0.9300 . ?
C48 C49 1.386(4) . ?
C48 H48 0.9300 . ?
C49 C50 1.392(4) . ?
C49 H49 0.9300 . ?
C50 C51 1.386(3) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 C57 1.405(3) . ?
C52 C53 1.424(3) . ?
C52 C58 1.466(3) . ?
C53 N4 1.348(3) . ?
C53 C54 1.413(3) . ?
C54 C55 1.372(4) . ?
C54 H54 0.9300 . ?
C55 C56 1.393(4) . ?
C55 H55 0.9300 . ?
C56 C57 1.374(3) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C58 C59 1.519(3) . ?
C59 C60 1.414(3) . ?
C60 C61 1.495(3) . ?
C61 C62 1.396(3) . ?
C61 C66 1.404(3) . ?
C62 C63 1.391(3) . ?
C62 H62 0.9300 . ?
C63 C64 1.384(3) . ?
C63 H63 0.9300 . ?
C64 C65 1.382(3) . ?
C64 H64 0.9300 . ?
C65 C66 1.385(3) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?

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
C32 Ru1 C33 89.91(10) . . ?
C32 Ru1 C31 93.74(11) . . ?
C33 Ru1 C31 89.24(11) . . ?
C32 Ru1 C24 153.68(9) . . ?
C33 Ru1 C24 112.58(9) . . ?
C31 Ru1 C24 99.79(9) . . ?
C32 Ru1 C8 118.85(8) . . ?
C33 Ru1 C8 150.65(9) . . ?
C31 Ru1 C8 94.19(9) . . ?
C24 Ru1 C8 38.13(7) . . ?
C32 Ru1 C23 134.13(9) . . ?
C33 Ru1 C23 92.45(9) . . ?
C31 Ru1 C23 132.07(10) . . ?
C24 Ru1 C23 36.83(7) . . ?
C8 Ru1 C23 63.97(7) . . ?
C32 Ru1 C9 89.13(9) . . ?
C33 Ru1 C9 152.77(10) . . ?
C31 Ru1 C9 117.98(9) . . ?
C24 Ru1 C9 64.60(7) . . ?
C8 Ru1 C9 35.94(7) . . ?
C23 Ru1 C9 69.27(7) . . ?
C32 Ru1 Ru2 88.03(7) . . ?
C33 Ru1 Ru2 105.39(8) . . ?
C31 Ru1 Ru2 165.28(8) . . ?
C24 Ru1 Ru2 73.35(5) . . ?
C8 Ru1 Ru2 72.29(5) . . ?
C23 Ru1 Ru2 47.35(5) . . ?
C9 Ru1 Ru2 47.38(5) . . ?
C35 Ru2 C34 98.45(10) . . ?
C35 Ru2 C36 96.48(12) . . ?
C34 Ru2 C36 91.37(10) . . ?
C35 Ru2 C23 99.75(9) . . ?
C34 Ru2 C23 160.86(9) . . ?
C36 Ru2 C23 92.45(9) . . ?
C35 Ru2 C9 94.55(9) . . ?
C34 Ru2 C9 94.62(9) . . ?
C36 Ru2 C9 166.54(10) . . ?
C23 Ru2 C9 78.07(8) . . ?
C35 Ru2 Ru1 140.95(7) . . ?
C34 Ru2 Ru1 107.64(7) . . ?
C36 Ru2 Ru1 111.09(9) . . ?
C23 Ru2 Ru1 53.64(6) . . ?
C9 Ru2 Ru1 55.57(6) . . ?
C68 Ru3 C67 89.91(10) . . ?
C68 Ru3 C69 97.27(10) . . ?
C67 Ru3 C69 92.56(11) . . ?
C68 Ru3 C45 151.44(9) . . ?
C67 Ru3 C45 114.92(9) . . ?
C69 Ru3 C45 95.53(9) . . ?
C68 Ru3 C59 115.42(9) . . ?
C67 Ru3 C59 152.73(9) . . ?
C69 Ru3 C59 93.92(9) . . ?
C45 Ru3 C59 38.05(7) . . ?
C68 Ru3 C44 136.76(9) . . ?
C67 Ru3 C44 90.90(9) . . ?
C69 Ru3 C44 125.86(9) . . ?
C45 Ru3 C44 36.64(7) . . ?
C59 Ru3 C44 64.03(7) . . ?
C68 Ru3 C60 87.10(9) . . ?
C67 Ru3 C60 146.71(10) . . ?
C69 Ru3 C60 120.71(9) . . ?
C45 Ru3 C60 64.44(7) . . ?
C59 Ru3 C60 35.88(7) . . ?
C44 Ru3 C60 69.54(7) . . ?
C68 Ru3 Ru4 89.52(7) . . ?
C67 Ru3 Ru4 99.13(9) . . ?
C69 Ru3 Ru4 166.50(7) . . ?
C45 Ru3 Ru4 73.46(5) . . ?
C59 Ru3 Ru4 72.60(5) . . ?
C44 Ru3 Ru4 47.75(5) . . ?
C60 Ru3 Ru4 47.74(5) . . ?
C70 Ru4 C72 95.97(10) . . ?
C70 Ru4 C71 95.15(10) . . ?
C72 Ru4 C71 92.56(9) . . ?
C70 Ru4 C44 99.86(9) . . ?
C72 Ru4 C44 162.83(9) . . ?
C71 Ru4 C44 92.61(9) . . ?
C70 Ru4 C60 99.75(9) . . ?
C72 Ru4 C60 92.69(8) . . ?
C71 Ru4 C60 163.59(9) . . ?
C44 Ru4 C60 78.16(8) . . ?
C70 Ru4 Ru3 144.85(7) . . ?
C72 Ru4 Ru3 108.84(7) . . ?
C71 Ru4 Ru3 107.83(7) . . ?
C44 Ru4 Ru3 54.00(6) . . ?
C60 Ru4 Ru3 55.78(5) . . ?
C6 C1 C2 119.12(19) . . ?
C6 C1 C7 120.38(18) . . ?
C2 C1 C7 120.50(19) . . ?
N1 C2 C3 119.3(2) . . ?
N1 C2 C1 123.2(2) . . ?
C3 C2 C1 117.5(2) . . ?
C4 C3 C2 121.8(2) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 120.9(2) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 118.6(2) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
C5 C6 C1 122.1(2) . . ?
C5 C6 H6 119.0 . . ?
C1 C6 H6 119.0 . . ?
O1 C7 C1 123.23(19) . . ?
O1 C7 C8 119.15(18) . . ?
C1 C7 C8 117.62(17) . . ?
C9 C8 C24 116.03(17) . . ?
C9 C8 C7 123.64(18) . . ?
C24 C8 C7 120.32(18) . . ?
C9 C8 Ru1 75.44(12) . . ?
C24 C8 Ru1 70.42(11) . . ?
C7 C8 Ru1 123.18(13) . . ?
C8 C9 C10 117.33(17) . . ?
C8 C9 Ru2 115.52(14) . . ?
C10 C9 Ru2 126.84(15) . . ?
C8 C9 Ru1 68.62(11) . . ?
C10 C9 Ru1 128.14(14) . . ?
Ru2 C9 Ru1 77.05(6) . . ?
C15 C10 C11 118.3(2) . . ?
C15 C10 C9 118.47(19) . . ?
C11 C10 C9 123.08(19) . . ?
C12 C11 C10 120.4(2) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C13 C12 C11 120.7(2) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C12 119.7(2) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 120.2(2) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C10 C15 C14 120.7(2) . . ?
C10 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C21 C16 C17 118.7(2) . . ?
C21 C16 C22 120.8(2) . . ?
C17 C16 C22 120.4(2) . . ?
N2 C17 C18 120.3(2) . . ?
N2 C17 C16 122.3(2) . . ?
C18 C17 C16 117.4(2) . . ?
C19 C18 C17 122.2(2) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C18 C19 C20 120.6(3) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C21 C20 C19 118.3(3) . . ?
C21 C20 H20 120.9 . . ?
C19 C20 H20 120.9 . . ?
C20 C21 C16 122.6(2) . . ?
C20 C21 H21 118.7 . . ?
C16 C21 H21 118.7 . . ?
O2 C22 C16 122.3(2) . . ?
O2 C22 C23 120.5(2) . . ?
C16 C22 C23 116.89(19) . . ?
C24 C23 C22 120.71(18) . . ?
C24 C23 Ru2 118.23(15) . . ?
C22 C23 Ru2 120.95(14) . . ?
C24 C23 Ru1 70.42(12) . . ?
C22 C23 Ru1 124.10(15) . . ?
Ru2 C23 Ru1 79.02(7) . . ?
C23 C24 C8 111.87(18) . . ?
C23 C24 C25 125.01(18) . . ?
C8 C24 C25 122.82(18) . . ?
C23 C24 Ru1 72.76(12) . . ?
C8 C24 Ru1 71.44(11) . . ?
C25 C24 Ru1 128.29(14) . . ?
C26 C25 C30 119.0(2) . . ?
C26 C25 C24 122.6(2) . . ?
C30 C25 C24 118.42(19) . . ?
C25 C26 C27 120.2(2) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C26 120.2(2) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 120.2(2) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C30 119.8(2) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C25 C30 C29 120.6(2) . . ?
C25 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
O3 C31 Ru1 173.5(2) . . ?
O4 C32 Ru1 178.0(2) . . ?
O5 C33 Ru1 174.7(2) . . ?
O6 C34 Ru2 178.0(2) . . ?
O7 C35 Ru2 173.3(2) . . ?
O8 C36 Ru2 177.8(3) . . ?
C42 C37 C38 118.5(2) . . ?
C42 C37 C43 120.74(19) . . ?
C38 C37 C43 120.8(2) . . ?
N3 C38 C39 119.9(2) . . ?
N3 C38 C37 122.4(2) . . ?
C39 C38 C37 117.7(2) . . ?
C40 C39 C38 121.7(2) . . ?
C40 C39 H39 119.1 . . ?
C38 C39 H39 119.1 . . ?
C39 C40 C41 120.9(2) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C42 C41 C40 118.5(2) . . ?
C42 C41 H41 120.8 . . ?
C40 C41 H41 120.8 . . ?
C41 C42 C37 122.7(2) . . ?
C41 C42 H42 118.7 . . ?
C37 C42 H42 118.7 . . ?
O9 C43 C37 122.8(2) . . ?
O9 C43 C44 120.2(2) . . ?
C37 C43 C44 116.91(19) . . ?
C45 C44 C43 118.93(18) . . ?
C45 C44 Ru4 117.72(15) . . ?
C43 C44 Ru4 123.19(14) . . ?
C45 C44 Ru3 70.64(11) . . ?
C43 C44 Ru3 124.77(14) . . ?
Ru4 C44 Ru3 78.25(7) . . ?
C44 C45 C59 112.67(18) . . ?
C44 C45 C46 123.82(18) . . ?
C59 C45 C46 123.32(18) . . ?
C44 C45 Ru3 72.72(12) . . ?
C59 C45 Ru3 71.75(11) . . ?
C46 C45 Ru3 127.40(14) . . ?
C51 C46 C47 119.2(2) . . ?
C51 C46 C45 118.97(19) . . ?
C47 C46 C45 121.60(19) . . ?
C48 C47 C46 120.3(2) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C49 C48 C47 119.9(2) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C49 C50 120.0(2) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C51 C50 C49 120.0(2) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C51 C46 120.4(2) . . ?
C50 C51 H51 119.8 . . ?
C46 C51 H51 119.8 . . ?
C57 C52 C53 118.6(2) . . ?
C57 C52 C58 120.94(19) . . ?
C53 C52 C58 120.50(19) . . ?
N4 C53 C54 119.1(2) . . ?
N4 C53 C52 122.7(2) . . ?
C54 C53 C52 118.2(2) . . ?
C55 C54 C53 121.3(2) . . ?
C55 C54 H54 119.4 . . ?
C53 C54 H54 119.4 . . ?
C54 C55 C56 120.7(2) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 H55 119.6 . . ?
C57 C56 C55 119.1(2) . . ?
C57 C56 H56 120.5 . . ?
C55 C56 H56 120.5 . . ?
C56 C57 C52 122.1(2) . . ?
C56 C57 H57 118.9 . . ?
C52 C57 H57 118.9 . . ?
O10 C58 C52 123.58(19) . . ?
O10 C58 C59 119.14(18) . . ?
C52 C58 C59 117.26(17) . . ?
C60 C59 C45 115.53(18) . . ?
C60 C59 C58 124.59(18) . . ?
C45 C59 C58 119.85(17) . . ?
C60 C59 Ru3 74.84(12) . . ?
C45 C59 Ru3 70.20(11) . . ?
C58 C59 Ru3 125.51(13) . . ?
C59 C60 C61 117.50(17) . . ?
C59 C60 Ru4 115.65(14) . . ?
C61 C60 Ru4 126.83(14) . . ?
C59 C60 Ru3 69.28(11) . . ?
C61 C60 Ru3 124.01(13) . . ?
Ru4 C60 Ru3 76.48(6) . . ?
C62 C61 C66 117.9(2) . . ?
C62 C61 C60 119.62(19) . . ?
C66 C61 C60 122.43(18) . . ?
C63 C62 C61 120.8(2) . . ?
C63 C62 H62 119.6 . . ?
C61 C62 H62 119.6 . . ?
C64 C63 C62 120.6(2) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C65 C64 C63 119.1(2) . . ?
C65 C64 H64 120.5 . . ?
C63 C64 H64 120.5 . . ?
C64 C65 C66 120.9(2) . . ?
C64 C65 H65 119.5 . . ?
C66 C65 H65 119.5 . . ?
C65 C66 C61 120.6(2) . . ?
C65 C66 H66 119.7 . . ?
C61 C66 H66 119.7 . . ?
O11 C67 Ru3 175.8(2) . . ?
O12 C68 Ru3 177.8(2) . . ?
O13 C69 Ru3 175.9(2) . . ?
O14 C70 Ru4 176.4(2) . . ?
O15 C71 Ru4 179.3(2) . . ?
O16 C72 Ru4 179.6(3) . . ?
C2 N1 H1A 120.0 . . ?
C2 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C17 N2 H2A 120.0 . . ?
C17 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C38 N3 H3A 120.0 . . ?
C38 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C53 N4 H4A 120.0 . . ?
C53 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?

_refine_diff_density_max         0.930
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.273

####################################################################### 
# 
# 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_1_CCDC8
_database_code_depnum_ccdc_archive 'CCDC 1553509'
_audit_update_record             
;
2018-01-15 deposited with the CCDC.
2018-01-15 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            'C41 H26 Cl2 O12 Ru2'
_chemical_formula_weight         983.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   10.8943(4)
_cell_length_b                   11.5559(4)
_cell_length_c                   17.6710(7)
_cell_angle_alpha                102.0540(10)
_cell_angle_beta                 94.2510(10)
_cell_angle_gamma                115.1280(10)
_cell_volume                     1936.13(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    34272
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      26.38

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_F_000             980
_exptl_transmission_factor_min   0.6809
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.983
_shelx_estimated_absorpt_T_min   0.859
_shelx_estimated_absorpt_T_max   0.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46765
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.056
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             7588
_reflns_number_gt                7058
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.0266P)²+2.8856P] 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         7588
_refine_ls_number_parameters     514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0251
_refine_ls_wR_factor_ref         0.0623
_refine_ls_wR_factor_gt          0.0604
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.003
_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 1.03368(2) 0.09718(2) 0.81809(2) 0.01542(5) Uani 1 1 d . . . . .
Ru2 Ru 0.87873(2) -0.05760(2) 0.67434(2) 0.01642(5) Uani 1 1 d . . . . .
C1 C 0.5755(2) -0.2197(2) 0.79172(12) 0.0187(4) Uani 1 1 d . . . . .
C2 C 0.4915(2) -0.3387(2) 0.80879(13) 0.0230(5) Uani 1 1 d . . . . .
C3 C 0.3491(3) -0.3902(2) 0.79525(15) 0.0300(5) Uani 1 1 d . . . . .
H3 H 0.2943 -0.4715 0.8069 0.036 Uiso 1 1 calc R U . . .
C4 C 0.2866(2) -0.3237(3) 0.76489(15) 0.0317(6) Uani 1 1 d . . . . .
H4 H 0.1890 -0.3587 0.7560 0.038 Uiso 1 1 calc R U . . .
C5 C 0.3665(2) -0.2060(3) 0.74741(14) 0.0279(5) Uani 1 1 d . . . . .
H5 H 0.3239 -0.1597 0.7267 0.034 Uiso 1 1 calc R U . . .
C6 C 0.5089(2) -0.1556(2) 0.76010(13) 0.0221(5) Uani 1 1 d . . . . .
H6 H 0.5626 -0.0755 0.7470 0.027 Uiso 1 1 calc R U . . .
C7 C 0.5964(3) -0.3821(3) 0.91276(16) 0.0316(6) Uani 1 1 d . . . . .
C8 C 0.6530(3) -0.4719(3) 0.9313(2) 0.0441(7) Uani 1 1 d . . . . .
H8A H 0.6431 -0.5369 0.8828 0.066 Uiso 1 1 calc R U . . .
H8B H 0.7509 -0.4196 0.9554 0.066 Uiso 1 1 calc R U . . .
H8C H 0.6024 -0.5182 0.9681 0.066 Uiso 1 1 calc R U . . .
C9 C 0.7301(2) -0.1617(2) 0.80646(12) 0.0173(4) Uani 1 1 d . . . . .
C10 C 0.8068(2) -0.0389(2) 0.78076(12) 0.0159(4) Uani 1 1 d . . . . .
C11 C 0.8196(2) 0.0870(2) 0.81988(12) 0.0158(4) Uani 1 1 d . . . . .
C12 C 0.7556(2) 0.1116(2) 0.88939(12) 0.0183(4) Uani 1 1 d . . . . .
C13 C 0.7627(2) 0.0592(2) 0.95296(13) 0.0238(5) Uani 1 1 d . . . . .
H13 H 0.8122 0.0086 0.9535 0.029 Uiso 1 1 calc R U . . .
C14 C 0.6980(3) 0.0806(3) 1.01538(14) 0.0301(5) Uani 1 1 d . . . . .
H14 H 0.7056 0.0468 1.0592 0.036 Uiso 1 1 calc R U . . .
C15 C 0.6224(3) 0.1510(2) 1.01417(15) 0.0316(6) Uani 1 1 d . . . . .
H15 H 0.5792 0.1664 1.0573 0.038 Uiso 1 1 calc R U . . .
C16 C 0.6101(3) 0.1986(2) 0.95006(16) 0.0305(5) Uani 1 1 d . . . . .
H16 H 0.5552 0.2439 0.9482 0.037 Uiso 1 1 calc R U . . .
C17 C 0.6775(2) 0.1806(2) 0.88826(14) 0.0233(5) Uani 1 1 d . . . . .
H17 H 0.6702 0.2156 0.8449 0.028 Uiso 1 1 calc R U . . .
C18 C 0.9470(3) 0.2544(2) 0.60399(13) 0.0234(5) Uani 1 1 d . . . . .
C19 C 1.0100(3) 0.3361(2) 0.55563(15) 0.0310(5) Uani 1 1 d . . . . .
C20 C 0.9336(4) 0.3341(3) 0.48831(16) 0.0426(7) Uani 1 1 d . . . . .
H20 H 0.9790 0.3861 0.4545 0.051 Uiso 1 1 calc R U . . .
C21 C 0.7931(4) 0.2574(3) 0.47025(17) 0.0457(8) Uani 1 1 d . . . . .
H21 H 0.7417 0.2561 0.4240 0.055 Uiso 1 1 calc R U . . .
C22 C 0.7267(3) 0.1824(3) 0.51926(16) 0.0396(7) Uani 1 1 d . . . . .
H22 H 0.6292 0.1317 0.5080 0.048 Uiso 1 1 calc R U . . .
C23 C 0.8034(3) 0.1814(2) 0.58495(14) 0.0281(5) Uani 1 1 d . . . . .
H23 H 0.7567 0.1292 0.6183 0.034 Uiso 1 1 calc R U . . .
C24 C 1.2456(3) 0.3991(3) 0.55721(15) 0.0378(6) Uani 1 1 d . . . . .
C25 C 1.3845(4) 0.5182(3) 0.5807(2) 0.0517(8) Uani 1 1 d . . . . .
H25A H 1.3743 0.5962 0.6074 0.078 Uiso 1 1 calc R U . . .
H25B H 1.4456 0.5026 0.6164 0.078 Uiso 1 1 calc R U . . .
H25C H 1.4242 0.5336 0.5336 0.078 Uiso 1 1 calc R U . . .
C26 C 1.0268(2) 0.2415(2) 0.67215(12) 0.0195(4) Uani 1 1 d . . . . .
C27 C 0.9443(2) 0.1448(2) 0.71582(12) 0.0170(4) Uani 1 1 d . . . . .
C28 C 0.9016(2) 0.1923(2) 0.78511(12) 0.0161(4) Uani 1 1 d . . . . .
C29 C 0.9342(2) 0.3352(2) 0.81670(12) 0.0181(4) Uani 1 1 d . . . . .
C30 C 0.8708(3) 0.3911(2) 0.77528(14) 0.0258(5) Uani 1 1 d . . . . .
H30 H 0.8078 0.3385 0.7273 0.031 Uiso 1 1 calc R U . . .
C31 C 0.8984(3) 0.5230(3) 0.80312(16) 0.0329(6) Uani 1 1 d . . . . .
H31 H 0.8537 0.5597 0.7744 0.039 Uiso 1 1 calc R U . . .
C32 C 0.9905(3) 0.6009(2) 0.87228(16) 0.0319(6) Uani 1 1 d . . . . .
H32 H 1.0102 0.6914 0.8909 0.038 Uiso 1 1 calc R U . . .
C33 C 1.0537(3) 0.5471(2) 0.91424(15) 0.0312(5) Uani 1 1 d . . . . .
H33 H 1.1167 0.6004 0.9621 0.037 Uiso 1 1 calc R U . . .
C34 C 1.0260(2) 0.4147(2) 0.88691(14) 0.0252(5) Uani 1 1 d . . . . .
H34 H 1.0699 0.3784 0.9164 0.030 Uiso 1 1 calc R U . . .
C35 C 1.0698(2) 0.1298(3) 0.93082(14) 0.0271(5) Uani 1 1 d . . . . .
C36 C 1.0814(2) -0.0460(2) 0.79698(15) 0.0286(5) Uani 1 1 d . . . . .
C37 C 1.2195(3) 0.2274(3) 0.82512(15) 0.0302(5) Uani 1 1 d . . . . .
C38 C 0.8464(3) -0.2410(2) 0.66104(14) 0.0273(5) Uani 1 1 d . . . . .
C39 C 1.0054(3) -0.0339(2) 0.59935(13) 0.0240(5) Uani 1 1 d . . . . .
C40 C 0.7148(3) -0.1138(2) 0.60249(14) 0.0260(5) Uani 1 1 d . . . . .
C41 C 0.4103(4) 0.2165(4) 0.6451(2) 0.0660(11) Uani 1 1 d . . . . .
H41A H 0.3485 0.2456 0.6729 0.079 Uiso 1 1 calc R U . . .
H41B H 0.3654 0.1746 0.5891 0.079 Uiso 1 1 calc R U . . .
O1 O 0.54623(18) -0.41567(16) 0.83519(11) 0.0297(4) Uani 1 1 d . . . . .
O2 O 0.5933(2) -0.2920(2) 0.95951(12) 0.0452(5) Uani 1 1 d . . . . .
O3 O 0.79051(16) -0.21630(16) 0.83332(10) 0.0248(3) Uani 1 1 d . . . . .
O4 O 1.1471(2) 0.43381(18) 0.57701(11) 0.0367(4) Uani 1 1 d . . . . .
O5 O 1.2226(3) 0.2883(2) 0.52348(13) 0.0516(6) Uani 1 1 d . . . . .
O6 O 1.15210(17) 0.29954(17) 0.68810(10) 0.0289(4) Uani 1 1 d . . . . .
O7 O 1.0910(2) 0.1486(2) 0.99702(11) 0.0436(5) Uani 1 1 d . . . . .
O8 O 1.1157(2) -0.1272(2) 0.79080(13) 0.0439(5) Uani 1 1 d . . . . .
O9 O 1.3313(2) 0.3032(2) 0.83326(14) 0.0534(6) Uani 1 1 d . . . . .
O10 O 0.8272(2) -0.34764(18) 0.65170(12) 0.0446(5) Uani 1 1 d . . . . .
O11 O 1.0866(2) -0.01505(19) 0.56101(11) 0.0352(4) Uani 1 1 d . . . . .
O12 O 0.6126(2) -0.1464(2) 0.56213(11) 0.0399(5) Uani 1 1 d . . . . .
Cl1 Cl 0.56520(13) 0.35412(13) 0.65130(11) 0.1123(6) Uani 1 1 d . . . . .
Cl2 Cl 0.43166(17) 0.10032(14) 0.68529(10) 0.1171(6) Uani 1 1 d . . . . .


_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 C36 1.910(2) . ?
Ru1 C37 1.918(3) . ?
Ru1 C35 1.926(2) . ?
Ru1 C10 2.245(2) . ?
Ru1 C28 2.260(2) . ?
Ru1 C27 2.264(2) . ?
Ru1 C11 2.288(2) . ?
Ru1 Ru2 2.7211(2) . ?
Ru2 C40 1.886(2) . ?
Ru2 C38 1.954(2) . ?
Ru2 C39 1.959(2) . ?
Ru2 C27 2.075(2) . ?
Ru2 C10 2.095(2) . ?
C1 C6 1.399(3) . ?
C1 C2 1.402(3) . ?
C1 C9 1.502(3) . ?
C2 C3 1.386(3) . ?
C2 O1 1.395(3) . ?
C3 C4 1.380(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 O2 1.201(3) . ?
C7 O1 1.347(3) . ?
C7 C8 1.490(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 O3 1.219(3) . ?
C9 C10 1.496(3) . ?
C10 C11 1.417(3) . ?
C11 C28 1.458(3) . ?
C11 C12 1.491(3) . ?
C12 C17 1.394(3) . ?
C12 C13 1.394(3) . ?
C13 C14 1.387(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.398(4) . ?
C18 C19 1.402(3) . ?
C18 C26 1.503(3) . ?
C19 C20 1.390(4) . ?
C19 O4 1.398(3) . ?
C20 C21 1.374(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.378(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 O5 1.201(3) . ?
C24 O4 1.340(3) . ?
C24 C25 1.502(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 O6 1.216(3) . ?
C26 C27 1.504(3) . ?
C27 C28 1.428(3) . ?
C28 C29 1.500(3) . ?
C29 C30 1.390(3) . ?
C29 C34 1.394(3) . ?
C30 C31 1.390(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.379(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.376(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.393(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 O7 1.131(3) . ?
C36 O8 1.138(3) . ?
C37 O9 1.134(3) . ?
C38 O10 1.132(3) . ?
C39 O11 1.130(3) . ?
C40 O12 1.142(3) . ?
C41 Cl2 1.732(4) . ?
C41 Cl1 1.734(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?

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
C36 Ru1 C37 92.86(11) . . ?
C36 Ru1 C35 94.96(11) . . ?
C37 Ru1 C35 88.49(11) . . ?
C36 Ru1 C10 92.94(9) . . ?
C37 Ru1 C10 164.63(9) . . ?
C35 Ru1 C10 105.16(9) . . ?
C36 Ru1 C28 149.95(9) . . ?
C37 Ru1 C28 104.73(9) . . ?
C35 Ru1 C28 109.43(9) . . ?
C10 Ru1 C28 64.44(7) . . ?
C36 Ru1 C27 118.84(9) . . ?
C37 Ru1 C27 95.09(9) . . ?
C35 Ru1 C27 145.69(9) . . ?
C10 Ru1 C27 69.67(7) . . ?
C28 Ru1 C27 36.79(7) . . ?
C36 Ru1 C11 128.27(9) . . ?
C37 Ru1 C11 138.65(10) . . ?
C35 Ru1 C11 91.51(9) . . ?
C10 Ru1 C11 36.41(7) . . ?
C28 Ru1 C11 37.39(7) . . ?
C27 Ru1 C11 63.79(7) . . ?
C36 Ru1 Ru2 75.82(7) . . ?
C37 Ru1 Ru2 119.47(8) . . ?
C35 Ru1 Ru2 150.53(7) . . ?
C10 Ru1 Ru2 48.75(5) . . ?
C28 Ru1 Ru2 74.33(5) . . ?
C27 Ru1 Ru2 48.11(5) . . ?
C11 Ru1 Ru2 73.91(5) . . ?
C40 Ru2 C38 90.90(10) . . ?
C40 Ru2 C39 98.15(10) . . ?
C38 Ru2 C39 90.83(10) . . ?
C40 Ru2 C27 102.87(9) . . ?
C38 Ru2 C27 165.10(9) . . ?
C39 Ru2 C27 92.80(9) . . ?
C40 Ru2 C10 100.12(9) . . ?
C38 Ru2 C10 95.87(9) . . ?
C39 Ru2 C10 160.41(9) . . ?
C27 Ru2 C10 76.31(8) . . ?
C40 Ru2 Ru1 146.23(7) . . ?
C38 Ru2 Ru1 110.80(7) . . ?
C39 Ru2 Ru1 106.75(7) . . ?
C27 Ru2 Ru1 54.34(5) . . ?
C10 Ru2 Ru1 53.67(6) . . ?
C6 C1 C2 116.9(2) . . ?
C6 C1 C9 120.74(19) . . ?
C2 C1 C9 122.3(2) . . ?
C3 C2 O1 116.6(2) . . ?
C3 C2 C1 121.5(2) . . ?
O1 C2 C1 121.8(2) . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.8(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 119.9(2) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 121.7(2) . . ?
C5 C6 H6 119.1 . . ?
C1 C6 H6 119.1 . . ?
O2 C7 O1 123.2(2) . . ?
O2 C7 C8 125.8(3) . . ?
O1 C7 C8 111.0(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C9 C10 121.05(19) . . ?
O3 C9 C1 121.97(19) . . ?
C10 C9 C1 116.82(18) . . ?
C11 C10 C9 123.24(18) . . ?
C11 C10 Ru2 118.05(15) . . ?
C9 C10 Ru2 118.30(14) . . ?
C11 C10 Ru1 73.46(12) . . ?
C9 C10 Ru1 125.42(14) . . ?
Ru2 C10 Ru1 77.57(7) . . ?
C10 C11 C28 113.29(18) . . ?
C10 C11 C12 124.21(18) . . ?
C28 C11 C12 122.49(18) . . ?
C10 C11 Ru1 70.13(11) . . ?
C28 C11 Ru1 70.25(11) . . ?
C12 C11 Ru1 128.38(14) . . ?
C17 C12 C13 118.7(2) . . ?
C17 C12 C11 118.96(19) . . ?
C13 C12 C11 122.1(2) . . ?
C14 C13 C12 120.4(2) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 120.3(2) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 119.7(2) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 120.3(2) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C12 120.4(2) . . ?
C16 C17 H17 119.8 . . ?
C12 C17 H17 119.8 . . ?
C23 C18 C19 116.6(2) . . ?
C23 C18 C26 120.4(2) . . ?
C19 C18 C26 123.0(2) . . ?
C20 C19 O4 116.5(2) . . ?
C20 C19 C18 120.9(3) . . ?
O4 C19 C18 122.1(2) . . ?
C21 C20 C19 120.5(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 120.0(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C23 119.4(3) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C22 C23 C18 122.4(2) . . ?
C22 C23 H23 118.8 . . ?
C18 C23 H23 118.8 . . ?
O5 C24 O4 123.6(3) . . ?
O5 C24 C25 126.1(3) . . ?
O4 C24 C25 110.3(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O6 C26 C18 121.9(2) . . ?
O6 C26 C27 121.57(19) . . ?
C18 C26 C27 116.42(19) . . ?
C28 C27 C26 119.08(18) . . ?
C28 C27 Ru2 118.73(15) . . ?
C26 C27 Ru2 122.04(15) . . ?
C28 C27 Ru1 71.44(11) . . ?
C26 C27 Ru1 125.14(14) . . ?
Ru2 C27 Ru1 77.54(7) . . ?
C27 C28 C11 112.91(18) . . ?
C27 C28 C29 123.06(18) . . ?
C11 C28 C29 124.00(18) . . ?
C27 C28 Ru1 71.77(12) . . ?
C11 C28 Ru1 72.36(11) . . ?
C29 C28 Ru1 125.48(14) . . ?
C30 C29 C34 118.3(2) . . ?
C30 C29 C28 119.41(19) . . ?
C34 C29 C28 122.3(2) . . ?
C31 C30 C29 120.8(2) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C32 C31 C30 120.2(2) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C33 C32 C31 119.7(2) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C34 120.3(2) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C29 120.6(2) . . ?
C33 C34 H34 119.7 . . ?
C29 C34 H34 119.7 . . ?
O7 C35 Ru1 179.8(2) . . ?
O8 C36 Ru1 174.2(2) . . ?
O9 C37 Ru1 176.1(2) . . ?
O10 C38 Ru2 178.6(2) . . ?
O11 C39 Ru2 174.6(2) . . ?
O12 C40 Ru2 176.5(2) . . ?
Cl2 C41 Cl1 112.6(2) . . ?
Cl2 C41 H41A 109.1 . . ?
Cl1 C41 H41A 109.1 . . ?
Cl2 C41 H41B 109.1 . . ?
Cl1 C41 H41B 109.1 . . ?
H41A C41 H41B 107.8 . . ?
C7 O1 C2 117.45(19) . . ?
C24 O4 C19 118.0(2) . . ?

_refine_diff_density_max         1.057
_refine_diff_density_min         -1.499
_refine_diff_density_rms         0.068

