# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_ts35
_database_code_depnum_ccdc_archive 'CCDC 1452124'
_audit_update_record             
;
2016-02-08 deposited with the CCDC.
2016-09-29 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            'C53 H42 As2 Br Cl3 N2 O2 Ru'
_chemical_formula_weight         1176.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   15.2764(10)
_cell_length_b                   18.6423(12)
_cell_length_c                   17.4632(12)
_cell_angle_alpha                90
_cell_angle_beta                 95.039(4)
_cell_angle_gamma                90
_cell_volume                     4954.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6548
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      24.6

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_F_000             2344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.653
_shelx_estimated_absorpt_T_min   0.503
_shelx_estimated_absorpt_T_max   0.619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.45
_exptl_absorpt_correction_T_max  0.59
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42584
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.207
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             9672
_reflns_number_gt                7079
_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       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_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)+(0.0761P)²+8.2596P] 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         9672
_refine_ls_number_parameters     688
_refine_ls_number_restraints     441
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1489
_refine_ls_wR_factor_gt          0.1282
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.054
_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
C1 C 0.8402(4) 0.2872(3) 0.0488(3) 0.0466(12) Uani 1 1 d . . . . .
C2 C 0.6408(3) 0.2925(3) 0.0239(3) 0.0450(12) Uani 1 1 d . . . . .
C3 C 0.6349(4) 0.3651(3) 0.0339(4) 0.0638(17) Uani 1 1 d . . . . .
H3 H 0.6864 0.3913 0.0441 0.077 Uiso 1 1 calc R U . . .
C4 C 0.5553(5) 0.4013(4) 0.0294(4) 0.083(2) Uani 1 1 d . . . . .
H4 H 0.5548 0.4508 0.0357 0.099 Uiso 1 1 calc R U . . .
C5 C 0.4776(5) 0.3651(4) 0.0159(4) 0.078(2) Uani 1 1 d . . . . .
H5 H 0.4244 0.3895 0.0141 0.093 Uiso 1 1 calc R U . . .
C6 C 0.4792(4) 0.2913(4) 0.0051(3) 0.0619(16) Uani 1 1 d . . . . .
H6 H 0.4268 0.2662 -0.0045 0.074 Uiso 1 1 calc R U . . .
C7 C 0.5589(3) 0.2548(3) 0.0085(3) 0.0465(13) Uani 1 1 d . . . . .
C8 C 0.5636(3) 0.1772(3) -0.0071(3) 0.0425(12) Uani 1 1 d . . . . .
C9 C 0.4859(4) 0.1299(4) -0.0242(4) 0.0622(16) Uani 1 1 d . . . . .
H9A H 0.5040 0.0806 -0.0206 0.093 Uiso 1 1 calc R U . . .
H9B H 0.4599 0.1395 -0.0753 0.093 Uiso 1 1 calc R U . . .
H9C H 0.4436 0.1390 0.0121 0.093 Uiso 1 1 calc R U . . .
C10 C 0.7470(3) 0.0738(3) -0.0152(3) 0.0384(11) Uani 1 1 d . . . . .
C11 C 0.7775(3) -0.0005(3) -0.0300(3) 0.0415(11) Uani 1 1 d . . . . .
C12 C 0.7185(4) -0.0539(3) -0.0559(3) 0.0543(14) Uani 1 1 d . . . . .
H12 H 0.6588 -0.0436 -0.0634 0.065 Uiso 1 1 calc R U . . .
C13 C 0.7482(4) -0.1224(3) -0.0705(4) 0.0630(16) Uani 1 1 d . . . . .
H13 H 0.7089 -0.1581 -0.0881 0.076 Uiso 1 1 calc R U . . .
C14 C 0.8372(5) -0.1370(3) -0.0586(4) 0.0620(16) Uani 1 1 d . . . . .
C15 C 0.8939(4) -0.0861(4) -0.0324(4) 0.0663(17) Uani 1 1 d . . . . .
H15 H 0.9534 -0.0970 -0.0236 0.080 Uiso 1 1 calc R U . . .
C16 C 0.8652(4) -0.0177(4) -0.0184(4) 0.0622(16) Uani 1 1 d . . . . .
H16 H 0.9056 0.0172 -0.0009 0.075 Uiso 1 1 calc R U . . .
C17 C 0.7531(9) 0.3503(14) -0.1496(11) 0.049(3) Uani 0.608(18) 1 d D U P A 1
C18 C 0.8062(10) 0.3974(7) -0.1030(8) 0.077(3) Uani 0.608(18) 1 d D U P A 1
H18 H 0.8378 0.3807 -0.0586 0.093 Uiso 0.608(18) 1 calc R U P A 1
C19 C 0.8110(12) 0.4680(7) -0.1236(8) 0.089(4) Uani 0.608(18) 1 d D U P A 1
H19 H 0.8464 0.4988 -0.0925 0.106 Uiso 0.608(18) 1 calc R U P A 1
C20 C 0.7661(10) 0.4949(10) -0.1876(8) 0.077(3) Uani 0.608(18) 1 d D U P A 1
H20 H 0.7704 0.5432 -0.1999 0.092 Uiso 0.608(18) 1 calc R U P A 1
C21 C 0.7148(11) 0.4504(10) -0.2334(12) 0.067(4) Uani 0.608(18) 1 d D U P A 1
H21 H 0.6836 0.4676 -0.2777 0.080 Uiso 0.608(18) 1 calc R U P A 1
C22 C 0.7095(12) 0.3788(10) -0.2133(11) 0.057(4) Uani 0.608(18) 1 d D U P A 1
H22 H 0.6741 0.3488 -0.2452 0.069 Uiso 0.608(18) 1 calc R U P A 1
C17' C 0.7466(13) 0.353(2) -0.1477(16) 0.046(4) Uani 0.392(18) 1 d D U P A 2
C18' C 0.7612(14) 0.4088(11) -0.0956(13) 0.073(4) Uani 0.392(18) 1 d D U P A 2
H18' H 0.7754 0.3988 -0.0439 0.088 Uiso 0.392(18) 1 calc R U P A 2
C19' C 0.7547(16) 0.4789(11) -0.1201(12) 0.086(4) Uani 0.392(18) 1 d D U P A 2
H19' H 0.7646 0.5165 -0.0853 0.103 Uiso 0.392(18) 1 calc R U P A 2
C20' C 0.7334(14) 0.4925(16) -0.1967(13) 0.070(4) Uani 0.392(18) 1 d D U P A 2
H20' H 0.7286 0.5398 -0.2137 0.084 Uiso 0.392(18) 1 calc R U P A 2
C21' C 0.7192(15) 0.4375(14) -0.2488(17) 0.056(4) Uani 0.392(18) 1 d D U P A 2
H21' H 0.7052 0.4479 -0.3005 0.067 Uiso 0.392(18) 1 calc R U P A 2
C22' C 0.7255(16) 0.3671(15) -0.2248(16) 0.047(4) Uani 0.392(18) 1 d D U P A 2
H22' H 0.7157 0.3298 -0.2598 0.056 Uiso 0.392(18) 1 calc R U P A 2
C23 C 0.6432(3) 0.2164(3) -0.1759(3) 0.0408(11) Uani 1 1 d . . . . .
C24 C 0.5660(4) 0.2555(4) -0.1793(4) 0.0600(15) Uani 1 1 d . . . . .
H24 H 0.5647 0.3000 -0.1553 0.072 Uiso 1 1 calc R U . . .
C25 C 0.4908(4) 0.2282(5) -0.2184(5) 0.081(2) Uani 1 1 d . . . . .
H25 H 0.4386 0.2542 -0.2205 0.097 Uiso 1 1 calc R U . . .
C26 C 0.4930(5) 0.1622(5) -0.2546(4) 0.089(3) Uani 1 1 d . . . . .
H26 H 0.4429 0.1446 -0.2825 0.106 Uiso 1 1 calc R U . . .
C27 C 0.5686(5) 0.1228(4) -0.2494(4) 0.078(2) Uani 1 1 d . . . . .
H27 H 0.5700 0.0782 -0.2730 0.093 Uiso 1 1 calc R U . . .
C28 C 0.6435(4) 0.1499(3) -0.2087(3) 0.0561(14) Uani 1 1 d . . . . .
H28 H 0.6945 0.1225 -0.2037 0.067 Uiso 1 1 calc R U . . .
C29 C 0.8407(4) 0.2105(3) -0.1682(3) 0.0499(13) Uani 1 1 d . . . . .
C30 C 0.8362(5) 0.2054(4) -0.2465(4) 0.0722(19) Uani 1 1 d . . . . .
H30 H 0.7870 0.2223 -0.2762 0.087 Uiso 1 1 calc R U . . .
C31 C 0.9058(7) 0.1747(5) -0.2817(5) 0.096(3) Uani 1 1 d . . . . .
H31 H 0.9016 0.1708 -0.3350 0.115 Uiso 1 1 calc R U . . .
C32 C 0.9769(7) 0.1513(5) -0.2418(8) 0.114(4) Uani 1 1 d . . . . .
H32 H 1.0223 0.1310 -0.2667 0.137 Uiso 1 1 calc R U . . .
C33 C 0.9839(6) 0.1569(6) -0.1645(8) 0.122(4) Uani 1 1 d . . . . .
H33 H 1.0348 0.1410 -0.1365 0.147 Uiso 1 1 calc R U . . .
C34 C 0.9157(5) 0.1864(5) -0.1255(5) 0.091(3) Uani 1 1 d . . . . .
H34 H 0.9208 0.1897 -0.0721 0.109 Uiso 1 1 calc R U . . .
C35 C 0.8288(3) 0.1275(3) 0.1990(3) 0.0436(12) Uani 1 1 d . . . . .
C36 C 0.9077(4) 0.1259(4) 0.1669(4) 0.0604(16) Uani 1 1 d . . . . .
H36 H 0.9148 0.1525 0.1229 0.073 Uiso 1 1 calc R U . . .
C37 C 0.9765(4) 0.0851(5) 0.1999(4) 0.080(2) Uani 1 1 d . . . . .
H37 H 1.0298 0.0840 0.1778 0.096 Uiso 1 1 calc R U . . .
C38 C 0.9663(5) 0.0462(4) 0.2648(5) 0.085(2) Uani 1 1 d . . . . .
H38 H 1.0132 0.0200 0.2880 0.102 Uiso 1 1 calc R U . . .
C39 C 0.8881(6) 0.0458(5) 0.2954(5) 0.102(3) Uani 1 1 d . . . . .
H39 H 0.8813 0.0189 0.3393 0.123 Uiso 1 1 calc R U . . .
C40 C 0.8178(5) 0.0853(4) 0.2619(4) 0.080(2) Uani 1 1 d . . . . .
H40 H 0.7635 0.0832 0.2820 0.097 Uiso 1 1 calc R U . . .
C41 C 0.6307(3) 0.1396(3) 0.1767(3) 0.0437(12) Uani 1 1 d . . . . .
C42 C 0.6229(4) 0.0679(3) 0.1616(3) 0.0607(16) Uani 1 1 d . . . . .
H42 H 0.6697 0.0432 0.1434 0.073 Uiso 1 1 calc R U . . .
C43 C 0.5464(6) 0.0314(4) 0.1732(4) 0.081(2) Uani 1 1 d . . . . .
H43 H 0.5421 -0.0177 0.1639 0.097 Uiso 1 1 calc R U . . .
C44 C 0.4774(5) 0.0680(6) 0.1983(5) 0.101(3) Uani 1 1 d . . . . .
H44 H 0.4252 0.0441 0.2053 0.121 Uiso 1 1 calc R U . . .
C45 C 0.4844(5) 0.1410(5) 0.2135(6) 0.098(3) Uani 1 1 d . . . . .
H45 H 0.4376 0.1659 0.2316 0.118 Uiso 1 1 calc R U . . .
C46 C 0.5609(4) 0.1762(4) 0.2015(5) 0.0725(19) Uani 1 1 d . . . . .
H46 H 0.5653 0.2253 0.2103 0.087 Uiso 1 1 calc R U . . .
C47 C 0.7421(8) 0.2637(13) 0.2323(12) 0.039(3) Uani 0.59(3) 1 d D U P B 3
C48 C 0.7489(12) 0.2458(9) 0.3093(9) 0.055(3) Uani 0.59(3) 1 d D U P B 3
H48 H 0.7519 0.1977 0.3232 0.066 Uiso 0.59(3) 1 calc R U P B 3
C49 C 0.7514(12) 0.2970(10) 0.3661(11) 0.067(3) Uani 0.59(3) 1 d D U P B 3
H49 H 0.7562 0.2823 0.4172 0.080 Uiso 0.59(3) 1 calc R U P B 3
C50 C 0.7471(9) 0.3684(13) 0.3502(14) 0.072(4) Uani 0.59(3) 1 d D U P B 3
H50 H 0.7484 0.4027 0.3890 0.086 Uiso 0.59(3) 1 calc R U P B 3
C51 C 0.7406(13) 0.3875(12) 0.2735(12) 0.068(4) Uani 0.59(3) 1 d D U P B 3
H51 H 0.7379 0.4357 0.2597 0.082 Uiso 0.59(3) 1 calc R U P B 3
C52 C 0.7382(11) 0.3354(11) 0.2173(12) 0.050(3) Uani 0.59(3) 1 d D U P B 3
H52 H 0.7336 0.3501 0.1662 0.059 Uiso 0.59(3) 1 calc R U P B 3
C47' C 0.7358(11) 0.270(2) 0.2352(19) 0.044(4) Uani 0.41(3) 1 d D U P B 4
C48' C 0.7152(16) 0.2546(13) 0.3086(13) 0.055(4) Uani 0.41(3) 1 d D U P B 4
H48' H 0.6981 0.2085 0.3213 0.066 Uiso 0.41(3) 1 calc R U P B 4
C49' C 0.7206(16) 0.3090(14) 0.3633(15) 0.066(4) Uani 0.41(3) 1 d D U P B 4
H49' H 0.7075 0.3012 0.4136 0.080 Uiso 0.41(3) 1 calc R U P B 4
C50' C 0.7467(13) 0.3756(18) 0.338(2) 0.072(5) Uani 0.41(3) 1 d D U P B 4
H50' H 0.7505 0.4130 0.3738 0.086 Uiso 0.41(3) 1 calc R U P B 4
C51' C 0.7673(16) 0.3902(17) 0.2643(17) 0.061(4) Uani 0.41(3) 1 d D U P B 4
H51' H 0.7848 0.4360 0.2513 0.073 Uiso 0.41(3) 1 calc R U P B 4
C52' C 0.7619(15) 0.3361(15) 0.2097(18) 0.048(4) Uani 0.41(3) 1 d D U P B 4
H52' H 0.7749 0.3437 0.1593 0.057 Uiso 0.41(3) 1 calc R U P B 4
N1 N 0.6430(3) 0.1551(2) -0.0066(2) 0.0367(9) Uani 1 1 d . . . . .
O1 O 0.8941(3) 0.3241(3) 0.0652(3) 0.0818(15) Uani 1 1 d . . . . .
N2 N 0.6611(3) 0.0844(2) -0.0214(2) 0.0394(9) Uani 1 1 d . . . . .
O3 O 0.8066(2) 0.12076(18) 0.00239(19) 0.0432(8) Uani 1 1 d . . . . .
As1 As 0.74664(3) 0.25216(3) -0.11572(3) 0.03693(15) Uani 1 1 d . . . . .
As2 As 0.73645(3) 0.19112(3) 0.15556(3) 0.03526(14) Uani 1 1 d . . . . .
Br1 Br 0.87818(7) -0.22955(4) -0.08213(6) 0.1011(3) Uani 1 1 d . . . . .
Ru1 Ru 0.74568(2) 0.22401(2) 0.02106(2) 0.03562(13) Uani 1 1 d . . . . .
C53 C 0.6196(7) 0.0788(6) 0.4066(8) 0.173(5) Uani 1 1 d D U . . .
H53 H 0.6142 0.1026 0.3564 0.208 Uiso 1 1 calc R U . . .
Cl1 Cl 0.6127(4) -0.0091(3) 0.3938(3) 0.246(3) Uani 1 1 d D U . . .
Cl2 Cl 0.5461(5) 0.1119(4) 0.4600(5) 0.314(4) Uani 1 1 d D U . . .
Cl3 Cl 0.7204(4) 0.0986(4) 0.4535(3) 0.240(2) Uani 1 1 d D 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
C1 O1 1.092(6) . ?
C1 Ru1 1.893(6) . ?
C2 C3 1.370(8) . ?
C2 C7 1.440(8) . ?
C2 Ru1 2.052(5) . ?
C3 C4 1.386(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.392(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.474(8) . ?
C8 N1 1.280(6) . ?
C8 C9 1.489(7) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 O3 1.281(6) . ?
C10 N2 1.323(6) . ?
C10 C11 1.491(7) . ?
C11 C16 1.376(8) . ?
C11 C12 1.392(8) . ?
C12 C13 1.387(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.384(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.338(9) . ?
C14 Br1 1.892(6) . ?
C15 C16 1.377(9) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C22 1.354(15) . ?
C17 C18 1.406(14) . ?
C17 As1 1.93(3) . ?
C18 C19 1.369(13) . ?
C18 H18 0.9300 . ?
C19 C20 1.355(14) . ?
C19 H19 0.9300 . ?
C20 C21 1.353(15) . ?
C20 H20 0.9300 . ?
C21 C22 1.383(14) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C17' C22' 1.382(18) . ?
C17' C18' 1.386(18) . ?
C17' As1 1.96(4) . ?
C18' C19' 1.376(17) . ?
C18' H18' 0.9300 . ?
C19' C20' 1.372(17) . ?
C19' H19' 0.9300 . ?
C20' C21' 1.376(18) . ?
C20' H20' 0.9300 . ?
C21' C22' 1.379(17) . ?
C21' H21' 0.9300 . ?
C22' H22' 0.9300 . ?
C23 C28 1.365(8) . ?
C23 C24 1.385(8) . ?
C23 As1 1.937(5) . ?
C24 C25 1.381(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.386(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.365(11) . ?
C26 H26 0.9300 . ?
C27 C28 1.388(8) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.366(9) . ?
C29 C34 1.387(9) . ?
C29 As1 1.934(5) . ?
C30 C31 1.397(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.313(13) . ?
C31 H31 0.9300 . ?
C32 C33 1.349(16) . ?
C32 H32 0.9300 . ?
C33 C34 1.406(12) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C40 1.372(8) . ?
C35 C36 1.373(8) . ?
C35 As2 1.945(5) . ?
C36 C37 1.383(8) . ?
C36 H36 0.9300 . ?
C37 C38 1.366(11) . ?
C37 H37 0.9300 . ?
C38 C39 1.351(11) . ?
C38 H38 0.9300 . ?
C39 C40 1.388(9) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C42 1.365(8) . ?
C41 C46 1.369(8) . ?
C41 As2 1.942(5) . ?
C42 C43 1.383(9) . ?
C42 H42 0.9300 . ?
C43 C44 1.361(12) . ?
C43 H43 0.9300 . ?
C44 C45 1.389(13) . ?
C44 H44 0.9300 . ?
C45 C46 1.373(10) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C52 1.363(15) . ?
C47 C48 1.381(14) . ?
C47 As2 1.90(3) . ?
C48 C49 1.374(14) . ?
C48 H48 0.9300 . ?
C49 C50 1.360(16) . ?
C49 H49 0.9300 . ?
C50 C51 1.381(15) . ?
C50 H50 0.9300 . ?
C51 C52 1.379(14) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C47' C52' 1.376(18) . ?
C47' C48' 1.378(18) . ?
C47' As2 2.03(4) . ?
C48' C49' 1.391(16) . ?
C48' H48' 0.9300 . ?
C49' C50' 1.384(18) . ?
C49' H49' 0.9300 . ?
C50' C51' 1.385(18) . ?
C50' H50' 0.9300 . ?
C51' C52' 1.386(17) . ?
C51' H51' 0.9300 . ?
C52' H52' 0.9300 . ?
N1 N2 1.377(6) . ?
O3 Ru1 2.175(3) . ?
As1 Ru1 2.4470(6) . ?
As2 Ru1 2.4435(6) . ?
C53 Cl2 1.641(11) . ?
C53 Cl1 1.656(11) . ?
C53 Cl3 1.719(11) . ?
C53 H53 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
O1 C1 Ru1 179.3(6) . . ?
C3 C2 C7 116.1(5) . . ?
C3 C2 Ru1 132.8(5) . . ?
C7 C2 Ru1 111.1(4) . . ?
C2 C3 C4 122.8(6) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C5 C4 C3 120.9(7) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 119.1(6) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C5 C6 C7 120.3(6) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C2 120.8(6) . . ?
C6 C7 C8 121.9(5) . . ?
C2 C7 C8 117.2(5) . . ?
N1 C8 C7 112.0(4) . . ?
N1 C8 C9 123.3(5) . . ?
C7 C8 C9 124.6(5) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O3 C10 N2 126.6(5) . . ?
O3 C10 C11 116.8(4) . . ?
N2 C10 C11 116.6(4) . . ?
C16 C11 C12 118.5(5) . . ?
C16 C11 C10 120.4(5) . . ?
C12 C11 C10 121.2(5) . . ?
C13 C12 C11 120.3(6) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 119.1(6) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C15 C14 C13 120.7(6) . . ?
C15 C14 Br1 120.3(5) . . ?
C13 C14 Br1 119.1(5) . . ?
C14 C15 C16 120.7(6) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C15 120.7(6) . . ?
C11 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C22 C17 C18 117(2) . . ?
C22 C17 As1 126.2(14) . . ?
C18 C17 As1 117.2(15) . . ?
C19 C18 C17 119.3(16) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C20 C19 C18 122.6(13) . . ?
C20 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
C21 C20 C19 119.0(17) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C20 C21 C22 119.1(18) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C17 C22 C21 123(2) . . ?
C17 C22 H22 118.3 . . ?
C21 C22 H22 118.3 . . ?
C22' C17' C18' 120(3) . . ?
C22' C17' As1 117(2) . . ?
C18' C17' As1 122(2) . . ?
C19' C18' C17' 120(2) . . ?
C19' C18' H18' 119.8 . . ?
C17' C18' H18' 119.8 . . ?
C20' C19' C18' 119(2) . . ?
C20' C19' H19' 120.6 . . ?
C18' C19' H19' 120.6 . . ?
C19' C20' C21' 121(3) . . ?
C19' C20' H20' 119.4 . . ?
C21' C20' H20' 119.4 . . ?
C20' C21' C22' 120(3) . . ?
C20' C21' H21' 119.8 . . ?
C22' C21' H21' 119.8 . . ?
C21' C22' C17' 119(3) . . ?
C21' C22' H22' 120.6 . . ?
C17' C22' H22' 120.6 . . ?
C28 C23 C24 119.6(5) . . ?
C28 C23 As1 120.5(4) . . ?
C24 C23 As1 119.5(4) . . ?
C25 C24 C23 119.7(7) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.0(7) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 120.1(6) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 119.6(7) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C23 C28 C27 120.8(6) . . ?
C23 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C30 C29 C34 118.9(6) . . ?
C30 C29 As1 121.9(5) . . ?
C34 C29 As1 119.2(5) . . ?
C29 C30 C31 119.7(8) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C32 C31 C30 121.9(9) . . ?
C32 C31 H31 119.0 . . ?
C30 C31 H31 119.0 . . ?
C31 C32 C33 119.6(8) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C32 C33 C34 121.2(9) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C29 C34 C33 118.6(8) . . ?
C29 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
C40 C35 C36 119.2(5) . . ?
C40 C35 As2 121.8(4) . . ?
C36 C35 As2 119.0(4) . . ?
C35 C36 C37 120.3(6) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C38 C37 C36 119.9(7) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C39 C38 C37 120.1(6) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C40 120.5(7) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C35 C40 C39 119.8(7) . . ?
C35 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C42 C41 C46 119.5(6) . . ?
C42 C41 As2 120.5(4) . . ?
C46 C41 As2 119.8(4) . . ?
C41 C42 C43 121.0(7) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C44 C43 C42 119.3(7) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C43 C44 C45 120.3(7) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C46 C45 C44 119.4(8) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C41 C46 C45 120.5(7) . . ?
C41 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C52 C47 C48 115(2) . . ?
C52 C47 As2 124.4(16) . . ?
C48 C47 As2 120.6(15) . . ?
C49 C48 C47 122.0(17) . . ?
C49 C48 H48 119.0 . . ?
C47 C48 H48 119.0 . . ?
C50 C49 C48 122.3(19) . . ?
C50 C49 H49 118.8 . . ?
C48 C49 H49 118.8 . . ?
C49 C50 C51 117(2) . . ?
C49 C50 H50 121.7 . . ?
C51 C50 H50 121.7 . . ?
C52 C51 C50 120(2) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C47 C52 C51 124(2) . . ?
C47 C52 H52 118.1 . . ?
C51 C52 H52 118.1 . . ?
C52' C47' C48' 126(4) . . ?
C52' C47' As2 114(2) . . ?
C48' C47' As2 120(2) . . ?
C47' C48' C49' 119(3) . . ?
C47' C48' H48' 120.7 . . ?
C49' C48' H48' 120.7 . . ?
C50' C49' C48' 116(3) . . ?
C50' C49' H49' 122.0 . . ?
C48' C49' H49' 121.9 . . ?
C49' C50' C51' 124(3) . . ?
C49' C50' H50' 117.8 . . ?
C51' C50' H50' 117.8 . . ?
C50' C51' C52' 120(3) . . ?
C50' C51' H51' 120.1 . . ?
C52' C51' H51' 120.1 . . ?
C47' C52' C51' 115(3) . . ?
C47' C52' H52' 122.4 . . ?
C51' C52' H52' 122.4 . . ?
C8 N1 N2 120.8(4) . . ?
C10 N2 N1 110.0(4) . . ?
C10 O3 Ru1 109.7(3) . . ?
C17 As1 C29 100.1(4) . . ?
C17 As1 C23 102.8(5) . . ?
C29 As1 C23 102.1(2) . . ?
C29 As1 C17' 103.4(6) . . ?
C23 As1 C17' 101.3(7) . . ?
C17 As1 Ru1 120.5(5) . . ?
C29 As1 Ru1 116.43(17) . . ?
C23 As1 Ru1 112.38(14) . . ?
C17' As1 Ru1 118.9(7) . . ?
C47 As2 C41 101.9(4) . . ?
C47 As2 C35 100.0(5) . . ?
C41 As2 C35 102.2(2) . . ?
C41 As2 C47' 100.1(6) . . ?
C35 As2 C47' 102.9(6) . . ?
C47 As2 Ru1 119.7(5) . . ?
C41 As2 Ru1 115.19(14) . . ?
C35 As2 Ru1 115.27(16) . . ?
C47' As2 Ru1 118.7(8) . . ?
C1 Ru1 C2 100.7(2) . . ?
C1 Ru1 O3 105.2(2) . . ?
C2 Ru1 O3 154.05(18) . . ?
C1 Ru1 As2 90.99(15) . . ?
C2 Ru1 As2 91.26(14) . . ?
O3 Ru1 As2 89.06(9) . . ?
C1 Ru1 As1 92.66(15) . . ?
C2 Ru1 As1 87.80(14) . . ?
O3 Ru1 As1 90.24(9) . . ?
As2 Ru1 As1 176.34(2) . . ?
Cl2 C53 Cl1 114.2(8) . . ?
Cl2 C53 Cl3 106.1(8) . . ?
Cl1 C53 Cl3 108.7(7) . . ?
Cl2 C53 H53 109.2 . . ?
Cl1 C53 H53 109.2 . . ?
Cl3 C53 H53 109.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 C2 C3 C4 -0.2(9) . . . . ?
Ru1 C2 C3 C4 176.3(5) . . . . ?
C2 C3 C4 C5 1.2(11) . . . . ?
C3 C4 C5 C6 -1.4(11) . . . . ?
C4 C5 C6 C7 0.5(10) . . . . ?
C5 C6 C7 C2 0.5(9) . . . . ?
C5 C6 C7 C8 -176.5(6) . . . . ?
C3 C2 C7 C6 -0.7(8) . . . . ?
Ru1 C2 C7 C6 -177.9(4) . . . . ?
C3 C2 C7 C8 176.5(5) . . . . ?
Ru1 C2 C7 C8 -0.8(6) . . . . ?
C6 C7 C8 N1 175.2(5) . . . . ?
C2 C7 C8 N1 -2.0(6) . . . . ?
C6 C7 C8 C9 -2.8(8) . . . . ?
C2 C7 C8 C9 -179.9(5) . . . . ?
O3 C10 C11 C16 5.4(7) . . . . ?
N2 C10 C11 C16 -174.3(5) . . . . ?
O3 C10 C11 C12 -174.4(4) . . . . ?
N2 C10 C11 C12 5.8(7) . . . . ?
C16 C11 C12 C13 -0.9(8) . . . . ?
C10 C11 C12 C13 179.0(5) . . . . ?
C11 C12 C13 C14 0.4(9) . . . . ?
C12 C13 C14 C15 0.8(10) . . . . ?
C12 C13 C14 Br1 -177.8(5) . . . . ?
C13 C14 C15 C16 -1.5(10) . . . . ?
Br1 C14 C15 C16 177.1(5) . . . . ?
C12 C11 C16 C15 0.3(9) . . . . ?
C10 C11 C16 C15 -179.6(5) . . . . ?
C14 C15 C16 C11 0.9(10) . . . . ?
C22 C17 C18 C19 0.2(3) . . . . ?
As1 C17 C18 C19 -178.3(9) . . . . ?
C17 C18 C19 C20 0.2(3) . . . . ?
C18 C19 C20 C21 -0.4(6) . . . . ?
C19 C20 C21 C22 0.3(8) . . . . ?
C18 C17 C22 C21 -0.3(6) . . . . ?
As1 C17 C22 C21 178.0(10) . . . . ?
C20 C21 C22 C17 0.1(9) . . . . ?
C22' C17' C18' C19' 0.1(3) . . . . ?
As1 C17' C18' C19' -175.7(14) . . . . ?
C17' C18' C19' C20' 0.2(3) . . . . ?
C18' C19' C20' C21' -0.4(7) . . . . ?
C19' C20' C21' C22' 0.4(9) . . . . ?
C20' C21' C22' C17' -0.2(9) . . . . ?
C18' C17' C22' C21' -0.1(6) . . . . ?
As1 C17' C22' C21' 175.9(13) . . . . ?
C28 C23 C24 C25 -2.5(9) . . . . ?
As1 C23 C24 C25 -176.3(5) . . . . ?
C23 C24 C25 C26 -0.5(10) . . . . ?
C24 C25 C26 C27 2.3(11) . . . . ?
C25 C26 C27 C28 -1.0(11) . . . . ?
C24 C23 C28 C27 3.9(9) . . . . ?
As1 C23 C28 C27 177.5(5) . . . . ?
C26 C27 C28 C23 -2.1(10) . . . . ?
C34 C29 C30 C31 1.5(10) . . . . ?
As1 C29 C30 C31 -179.9(5) . . . . ?
C29 C30 C31 C32 -1.1(13) . . . . ?
C30 C31 C32 C33 -0.2(15) . . . . ?
C31 C32 C33 C34 1.0(16) . . . . ?
C30 C29 C34 C33 -0.7(11) . . . . ?
As1 C29 C34 C33 -179.4(7) . . . . ?
C32 C33 C34 C29 -0.6(15) . . . . ?
C40 C35 C36 C37 -3.1(10) . . . . ?
As2 C35 C36 C37 175.4(5) . . . . ?
C35 C36 C37 C38 -0.3(11) . . . . ?
C36 C37 C38 C39 2.2(13) . . . . ?
C37 C38 C39 C40 -0.7(15) . . . . ?
C36 C35 C40 C39 4.5(11) . . . . ?
As2 C35 C40 C39 -173.9(7) . . . . ?
C38 C39 C40 C35 -2.7(14) . . . . ?
C46 C41 C42 C43 -1.8(9) . . . . ?
As2 C41 C42 C43 -177.0(5) . . . . ?
C41 C42 C43 C44 1.5(10) . . . . ?
C42 C43 C44 C45 -1.2(12) . . . . ?
C43 C44 C45 C46 1.3(13) . . . . ?
C42 C41 C46 C45 1.9(10) . . . . ?
As2 C41 C46 C45 177.2(6) . . . . ?
C44 C45 C46 C41 -1.7(13) . . . . ?
C52 C47 C48 C49 0.0(3) . . . . ?
As2 C47 C48 C49 -178.7(9) . . . . ?
C47 C48 C49 C50 0.2(3) . . . . ?
C48 C49 C50 C51 -0.4(6) . . . . ?
C49 C50 C51 C52 0.5(8) . . . . ?
C48 C47 C52 C51 0.0(7) . . . . ?
As2 C47 C52 C51 178.7(9) . . . . ?
C50 C51 C52 C47 -0.3(9) . . . . ?
C52' C47' C48' C49' 0.0(3) . . . . ?
As2 C47' C48' C49' 176.0(13) . . . . ?
C47' C48' C49' C50' 0.1(3) . . . . ?
C48' C49' C50' C51' -0.3(7) . . . . ?
C49' C50' C51' C52' 0.4(9) . . . . ?
C48' C47' C52' C51' 0.1(6) . . . . ?
As2 C47' C52' C51' -176.2(12) . . . . ?
C50' C51' C52' C47' -0.3(8) . . . . ?
C7 C8 N1 N2 -178.8(4) . . . . ?
C9 C8 N1 N2 -0.8(7) . . . . ?
O3 C10 N2 N1 0.5(6) . . . . ?
C11 C10 N2 N1 -179.7(4) . . . . ?
C8 N1 N2 C10 -178.0(4) . . . . ?
N2 C10 O3 Ru1 -0.2(6) . . . . ?
C11 C10 O3 Ru1 -180.0(3) . . . . ?

_refine_diff_density_max         1.116
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.118

_vrf_PLAT910_ts35                
;
PROBLEM: Missing # of FCF Reflection(s) Below Th(Min) ...         19 Report
RESPONSE: These reflections might have been probably omitted by 
data collection strategy as the reflections might have been 
eclipsed by beam stop. 
;
# end Validation Reply Form




####################################################################### 
# 
# 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_TS34
_database_code_depnum_ccdc_archive 'CCDC 1453377'
_audit_update_record             
;
2016-02-15 deposited with the CCDC.
2016-09-29 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            'C54 H45 As2 Cl3 N2 O3 Ru'
_chemical_formula_weight         1127.18

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'
As As 0.0499 2.0058 '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/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   15.5853(10)
_cell_length_b                   18.6290(12)
_cell_length_c                   17.3913(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.754(4)
_cell_angle_gamma                90
_cell_volume                     5023.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8924
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.2

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_F_000             2272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.823
_shelx_estimated_absorpt_T_min   0.611
_shelx_estimated_absorpt_T_max   0.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37848
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.148
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_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             8809
_reflns_number_gt                6241
_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       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_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)+(0.1216P)²+3.1079P] 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       0.0021(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8809
_refine_ls_number_parameters     736
_refine_ls_number_restraints     718
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1937
_refine_ls_wR_factor_gt          0.1569
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.078
_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
C1 C 0.6387(4) 0.2921(4) 0.0212(4) 0.0493(15) Uani 1 1 d . . . . .
C2 C 0.6347(5) 0.3672(4) 0.0333(5) 0.071(2) Uani 1 1 d . . . . .
H2 H 0.6856 0.3930 0.0442 0.085 Uiso 1 1 calc R U . . .
C3 C 0.5562(6) 0.4031(5) 0.0291(5) 0.083(3) Uani 1 1 d . . . . .
H3 H 0.5557 0.4527 0.0352 0.100 Uiso 1 1 calc R U . . .
C4 C 0.4795(6) 0.3671(5) 0.0164(5) 0.076(2) Uani 1 1 d . . . . .
H4 H 0.4275 0.3917 0.0161 0.091 Uiso 1 1 calc R U . . .
C5 C 0.4800(5) 0.2933(5) 0.0038(5) 0.068(2) Uani 1 1 d . . . . .
H5 H 0.4283 0.2686 -0.0069 0.081 Uiso 1 1 calc R U . . .
C6 C 0.5584(4) 0.2561(4) 0.0071(4) 0.0494(16) Uani 1 1 d . . . . .
C7 C 0.5607(4) 0.1787(4) -0.0108(4) 0.0465(15) Uani 1 1 d . . . . .
C8 C 0.4863(4) 0.1307(5) -0.0264(5) 0.068(2) Uani 1 1 d . . . . .
H8A H 0.5062 0.0827 -0.0342 0.102 Uiso 1 1 calc R U . . .
H8B H 0.4517 0.1466 -0.0720 0.102 Uiso 1 1 calc R U . . .
H8C H 0.4524 0.1314 0.0167 0.102 Uiso 1 1 calc R U . . .
C9 C 0.7403(4) 0.0733(3) -0.0190(3) 0.0414(14) Uani 1 1 d . . . . .
C10 C 0.7672(4) -0.0017(3) -0.0332(3) 0.0434(14) Uani 1 1 d . . . . .
C11 C 0.8534(4) -0.0216(4) -0.0254(4) 0.0581(18) Uani 1 1 d . . . . .
H11 H 0.8951 0.0125 -0.0101 0.070 Uiso 1 1 calc R U . . .
C12 C 0.8788(5) -0.0915(4) -0.0398(5) 0.066(2) Uani 1 1 d . . . . .
H12 H 0.9369 -0.1037 -0.0335 0.079 Uiso 1 1 calc R U . . .
C13 C 0.8186(5) -0.1421(4) -0.0630(4) 0.0603(18) Uani 1 1 d . . . . .
C15 C 0.9228(7) -0.2339(6) -0.0784(7) 0.106(4) Uani 1 1 d . . . . .
H15A H 0.9516 -0.2038 -0.1126 0.158 Uiso 1 1 calc R U . . .
H15B H 0.9254 -0.2829 -0.0949 0.158 Uiso 1 1 calc R U . . .
H15C H 0.9507 -0.2294 -0.0268 0.158 Uiso 1 1 calc R U . . .
C16 C 0.7327(5) -0.1250(4) -0.0694(4) 0.0626(19) Uani 1 1 d . . . . .
H16 H 0.6916 -0.1602 -0.0828 0.075 Uiso 1 1 calc R U . . .
C17 C 0.7066(4) -0.0546(4) -0.0560(4) 0.0540(17) Uani 1 1 d . . . . .
H17 H 0.6483 -0.0429 -0.0624 0.065 Uiso 1 1 calc R U . . .
C18 C 0.8318(4) 0.2116(4) -0.1758(4) 0.0531(17) Uani 1 1 d . . . . .
C19 C 0.9029(5) 0.1830(6) -0.1327(6) 0.090(3) Uani 1 1 d . . . . .
H19 H 0.9065 0.1836 -0.0790 0.108 Uiso 1 1 calc R U . . .
C20 C 0.9700(7) 0.1529(6) -0.1708(9) 0.122(4) Uani 1 1 d . . . . .
H20 H 1.0175 0.1324 -0.1424 0.147 Uiso 1 1 calc R U . . .
C21 C 0.9651(8) 0.1539(6) -0.2482(9) 0.114(5) Uani 1 1 d . . . . .
H21 H 1.0105 0.1359 -0.2732 0.137 Uiso 1 1 calc R U . . .
C22 C 0.8930(8) 0.1816(6) -0.2912(7) 0.109(4) Uani 1 1 d . . . . .
H22 H 0.8894 0.1801 -0.3449 0.131 Uiso 1 1 calc R U . . .
C23 C 0.8258(6) 0.2116(5) -0.2551(5) 0.076(2) Uani 1 1 d . . . . .
H23 H 0.7780 0.2312 -0.2840 0.091 Uiso 1 1 calc R U . . .
C24 C 0.6382(4) 0.2165(4) -0.1818(4) 0.0462(15) Uani 1 1 d . . . . .
C25 C 0.6386(5) 0.1491(4) -0.2144(4) 0.0638(19) Uani 1 1 d . . . . .
H25 H 0.6892 0.1224 -0.2091 0.077 Uiso 1 1 calc R U . . .
C26 C 0.5673(6) 0.1207(5) -0.2538(5) 0.080(3) Uani 1 1 d . . . . .
H26 H 0.5700 0.0758 -0.2769 0.096 Uiso 1 1 calc R U . . .
C27 C 0.4917(7) 0.1576(7) -0.2596(6) 0.096(3) Uani 1 1 d . . . . .
H27 H 0.4429 0.1381 -0.2870 0.115 Uiso 1 1 calc R U . . .
C28 C 0.4874(5) 0.2231(7) -0.2256(6) 0.093(3) Uani 1 1 d . . . . .
H28 H 0.4349 0.2471 -0.2280 0.111 Uiso 1 1 calc R U . . .
C29 C 0.5625(5) 0.2556(5) -0.1862(5) 0.064(2) Uani 1 1 d . . . . .
H29 H 0.5605 0.3011 -0.1644 0.077 Uiso 1 1 calc R U . . .
C30 C 0.7416(4) 0.3535(4) -0.1522(4) 0.0523(14) Uani 1 1 d D U . . .
C31 C 0.707(2) 0.3809(10) -0.2210(10) 0.069(4) Uani 0.62(2) 1 d D U P A 1
H31 H 0.6785 0.3494 -0.2567 0.083 Uiso 0.62(2) 1 calc R U P A 1
C32 C 0.7103(19) 0.4525(10) -0.2411(14) 0.076(3) Uani 0.62(2) 1 d D U P A 1
H32 H 0.6834 0.4691 -0.2879 0.091 Uiso 0.62(2) 1 calc R U P A 1
C33 C 0.7542(13) 0.4979(10) -0.1905(10) 0.079(4) Uani 0.62(2) 1 d D U P A 1
H33 H 0.7556 0.5467 -0.2012 0.095 Uiso 0.62(2) 1 calc R U P A 1
C34 C 0.7962(16) 0.4720(8) -0.1242(9) 0.090(4) Uani 0.62(2) 1 d D U P A 1
H34 H 0.8268 0.5033 -0.0900 0.108 Uiso 0.62(2) 1 calc R U P A 1
C35 C 0.7942(14) 0.3999(7) -0.1067(10) 0.083(4) Uani 0.62(2) 1 d D U P A 1
H35 H 0.8284 0.3823 -0.0639 0.100 Uiso 0.62(2) 1 calc R U P A 1
C31' C 0.709(4) 0.3671(18) -0.2285(15) 0.064(4) Uani 0.38(2) 1 d D U P A 2
H31' H 0.6905 0.3300 -0.2617 0.077 Uiso 0.38(2) 1 calc R U P A 2
C32' C 0.706(3) 0.4385(16) -0.253(2) 0.072(4) Uani 0.38(2) 1 d D U P A 2
H32' H 0.6911 0.4481 -0.3054 0.086 Uiso 0.38(2) 1 calc R U P A 2
C33' C 0.724(2) 0.4952(17) -0.2033(15) 0.078(4) Uani 0.38(2) 1 d D U P A 2
H33' H 0.7249 0.5422 -0.2215 0.093 Uiso 0.38(2) 1 calc R U P A 2
C34' C 0.742(2) 0.4801(13) -0.1244(14) 0.085(4) Uani 0.38(2) 1 d D U P A 2
H34' H 0.7463 0.5176 -0.0889 0.102 Uiso 0.38(2) 1 calc R U P A 2
C35' C 0.754(2) 0.4089(10) -0.0981(15) 0.073(4) Uani 0.38(2) 1 d D U P A 2
H35' H 0.7706 0.3991 -0.0462 0.087 Uiso 0.38(2) 1 calc R U P A 2
C36 C 0.7373(4) 0.2684(3) 0.2320(3) 0.0448(15) Uani 1 1 d D . . . .
C37 C 0.7423(18) 0.2487(12) 0.3096(8) 0.073(5) Uani 0.54(3) 1 d D U P B 3
H37 H 0.7417 0.2004 0.3234 0.088 Uiso 0.54(3) 1 calc R U P B 3
C38 C 0.7480(18) 0.3014(11) 0.3661(12) 0.076(4) Uani 0.54(3) 1 d D U P B 3
H38 H 0.7546 0.2873 0.4176 0.091 Uiso 0.54(3) 1 calc R U P B 3
C39 C 0.745(2) 0.3732(14) 0.3498(15) 0.071(5) Uani 0.54(3) 1 d D U P B 3
H39 H 0.7311 0.4071 0.3860 0.085 Uiso 0.54(3) 1 calc R U P B 3
C40 C 0.7624(19) 0.3921(15) 0.2766(14) 0.074(5) Uani 0.54(3) 1 d D U P B 3
H40 H 0.7777 0.4390 0.2656 0.088 Uiso 0.54(3) 1 calc R U P B 3
C41 C 0.757(3) 0.3398(9) 0.2194(18) 0.068(6) Uani 0.54(3) 1 d D U P B 3
H41 H 0.7675 0.3535 0.1697 0.082 Uiso 0.54(3) 1 calc R U P B 3
C37' C 0.7029(19) 0.2615(14) 0.3005(11) 0.071(5) Uani 0.46(3) 1 d D U P B 4
H37' H 0.6763 0.2186 0.3117 0.085 Uiso 0.46(3) 1 calc R U P B 4
C38' C 0.706(2) 0.3159(13) 0.3533(14) 0.077(5) Uani 0.46(3) 1 d D U P B 4
H38' H 0.6909 0.3083 0.4030 0.093 Uiso 0.46(3) 1 calc R U P B 4
C39' C 0.733(3) 0.3814(16) 0.3312(16) 0.074(5) Uani 0.46(3) 1 d D U P B 4
H39' H 0.7468 0.4173 0.3675 0.088 Uiso 0.46(3) 1 calc R U P B 4
C40' C 0.739(2) 0.3932(17) 0.2548(15) 0.074(5) Uani 0.46(3) 1 d D U P B 4
H40' H 0.7405 0.4400 0.2363 0.089 Uiso 0.46(3) 1 calc R U P B 4
C41' C 0.742(3) 0.3368(10) 0.205(2) 0.067(6) Uani 0.46(3) 1 d D U P B 4
H41' H 0.7475 0.3451 0.1531 0.081 Uiso 0.46(3) 1 calc R U P B 4
C42 C 0.8220(7) 0.1259(6) 0.1988(7) 0.050(2) Uani 0.63(2) 1 d D U P C 5
C43 C 0.8992(9) 0.1246(8) 0.1639(10) 0.059(3) Uani 0.63(2) 1 d D U P C 5
H43 H 0.9059 0.1518 0.1200 0.070 Uiso 0.63(2) 1 calc R U P C 5
C44 C 0.9660(14) 0.0810(8) 0.1974(10) 0.079(3) Uani 0.63(2) 1 d D U P C 5
H44 H 1.0180 0.0790 0.1756 0.095 Uiso 0.63(2) 1 calc R U P C 5
C45 C 0.9552(13) 0.0405(10) 0.2633(10) 0.085(3) Uani 0.63(2) 1 d D U P C 5
H45 H 1.0006 0.0121 0.2846 0.102 Uiso 0.63(2) 1 calc R U P C 5
C46 C 0.8788(9) 0.0413(10) 0.2981(9) 0.086(4) Uani 0.63(2) 1 d D U P C 5
H46 H 0.8721 0.0139 0.3418 0.103 Uiso 0.63(2) 1 calc R U P C 5
C47 C 0.8121(10) 0.0852(8) 0.2644(8) 0.069(3) Uani 0.63(2) 1 d D U P C 5
H47 H 0.7602 0.0872 0.2865 0.083 Uiso 0.63(2) 1 calc R U P C 5
C42' C 0.8288(11) 0.1330(10) 0.2005(12) 0.053(4) Uani 0.37(2) 1 d D U P C 6
C43' C 0.8930(15) 0.1023(12) 0.162(2) 0.057(4) Uani 0.37(2) 1 d D U P C 6
H43' H 0.8911 0.1100 0.1092 0.068 Uiso 0.37(2) 1 calc R U P C 6
C44' C 0.960(2) 0.0610(14) 0.1966(18) 0.076(4) Uani 0.37(2) 1 d D U P C 6
H44' H 1.0014 0.0418 0.1674 0.091 Uiso 0.37(2) 1 calc R U P C 6
C45' C 0.965(2) 0.0489(16) 0.2747(17) 0.083(4) Uani 0.37(2) 1 d D U P C 6
H45' H 1.0088 0.0214 0.2995 0.100 Uiso 0.37(2) 1 calc R U P C 6
C46' C 0.9028(16) 0.0779(15) 0.3149(16) 0.082(4) Uani 0.37(2) 1 d D U P C 6
H46' H 0.9049 0.0701 0.3679 0.098 Uiso 0.37(2) 1 calc R U P C 6
C47' C 0.8365(16) 0.1191(14) 0.2782(12) 0.070(4) Uani 0.37(2) 1 d D U P C 6
H47' H 0.7955 0.1381 0.3078 0.084 Uiso 0.37(2) 1 calc R U P C 6
C48 C 0.6313(4) 0.1407(3) 0.1748(4) 0.0492(15) Uani 1 1 d . . . . .
C49 C 0.5610(5) 0.1761(5) 0.1958(6) 0.086(3) Uani 1 1 d . . . . .
H49 H 0.5630 0.2258 0.2014 0.103 Uiso 1 1 calc R U . . .
C50 C 0.4867(6) 0.1396(7) 0.2088(8) 0.118(5) Uani 1 1 d . . . . .
H50 H 0.4399 0.1644 0.2250 0.142 Uiso 1 1 calc R U . . .
C51 C 0.4824(7) 0.0685(8) 0.1980(7) 0.114(5) Uani 1 1 d . . . . .
H51 H 0.4317 0.0444 0.2056 0.137 Uiso 1 1 calc R U . . .
C52 C 0.5514(9) 0.0307(6) 0.1761(6) 0.105(4) Uani 1 1 d . . . . .
H52 H 0.5478 -0.0188 0.1697 0.126 Uiso 1 1 calc R U . . .
C53 C 0.6265(6) 0.0667(4) 0.1634(4) 0.074(2) Uani 1 1 d . . . . .
H53 H 0.6733 0.0417 0.1475 0.088 Uiso 1 1 calc R U . . .
C54 C 0.8392(6) 0.2860(4) 0.0444(4) 0.0532(18) Uani 1 1 d . . . . .
C55 C 0.3878(8) -0.0786(7) -0.4006(12) 0.213(9) Uani 1 1 d D . . . .
H55 H 0.3879 -0.0968 -0.3477 0.255 Uiso 1 1 calc R U . . .
N1 N 0.6397(3) 0.1552(3) -0.0092(3) 0.0405(11) Uani 1 1 d . . . . .
N2 N 0.6560(3) 0.0845(3) -0.0247(3) 0.0432(12) Uani 1 1 d . . . . .
O2 O 0.7989(2) 0.1200(2) -0.0028(2) 0.0456(10) Uani 1 1 d . . . . .
O3 O 0.8881(4) 0.3196(4) 0.0604(4) 0.0889(19) Uani 1 1 d . . . . .
O4 O 0.8358(4) -0.2125(3) -0.0797(4) 0.0843(17) Uani 1 1 d . . . . .
Cl1 Cl 0.3760(6) 0.0087(3) -0.3998(3) 0.259(3) Uani 1 1 d D U . . .
Cl2 Cl 0.3058(6) -0.1185(4) -0.4576(4) 0.283(4) Uani 1 1 d D U . . .
Cl3 Cl 0.4763(7) -0.1039(7) -0.4351(7) 0.373(6) Uani 1 1 d D U . . .
As1 As 0.74029(4) 0.25296(3) -0.12055(3) 0.0387(2) Uani 1 1 d . . . . .
As2 As 0.73444(4) 0.19238(3) 0.15412(3) 0.0376(2) Uani 1 1 d D . . . .
Ru1 Ru 0.74135(3) 0.22428(2) 0.01754(3) 0.03610(19) 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
C1 C2 1.419(10) . ?
C1 C6 1.420(9) . ?
C1 Ru1 2.044(7) . ?
C2 C3 1.390(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.370(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.400(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.475(9) . ?
C7 N1 1.305(7) . ?
C7 C8 1.468(9) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 O2 1.273(7) . ?
C9 N2 1.325(7) . ?
C9 C10 1.487(9) . ?
C10 C11 1.386(9) . ?
C10 C17 1.395(9) . ?
C11 C12 1.391(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.361(10) . ?
C12 H12 0.9300 . ?
C13 C16 1.370(10) . ?
C13 O4 1.376(9) . ?
C15 O4 1.411(11) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.399(10) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C23 1.373(11) . ?
C18 C19 1.381(11) . ?
C18 As1 1.956(7) . ?
C19 C20 1.409(12) . ?
C19 H19 0.9300 . ?
C20 C21 1.340(19) . ?
C20 H20 0.9300 . ?
C21 C22 1.386(17) . ?
C21 H21 0.9300 . ?
C22 C23 1.390(12) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.378(10) . ?
C24 C29 1.382(10) . ?
C24 As1 1.946(6) . ?
C25 C26 1.354(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.359(14) . ?
C26 H26 0.9300 . ?
C27 C28 1.361(15) . ?
C27 H27 0.9300 . ?
C28 C29 1.431(12) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.363(13) . ?
C30 C35 1.385(12) . ?
C30 C31' 1.394(18) . ?
C30 C35' 1.397(16) . ?
C30 As1 1.954(7) . ?
C31 C32 1.382(13) . ?
C31 H31 0.9300 . ?
C32 C33 1.356(14) . ?
C32 H32 0.9300 . ?
C33 C34 1.356(14) . ?
C33 H33 0.9300 . ?
C34 C35 1.377(13) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C31' C32' 1.396(18) . ?
C31' H31' 0.9300 . ?
C32' C33' 1.381(18) . ?
C32' H32' 0.9300 . ?
C33' C34' 1.401(18) . ?
C33' H33' 0.9300 . ?
C34' C35' 1.409(17) . ?
C34' H34' 0.9300 . ?
C35' H35' 0.9300 . ?
C36 C41' 1.362(18) . ?
C36 C37' 1.362(16) . ?
C36 C41 1.388(16) . ?
C36 C37 1.394(14) . ?
C36 As2 1.957(6) . ?
C37 C38 1.386(15) . ?
C37 H37 0.9300 . ?
C38 C39 1.367(17) . ?
C38 H38 0.9300 . ?
C39 C40 1.376(17) . ?
C39 H39 0.9300 . ?
C40 C41 1.389(16) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C37' C38' 1.364(16) . ?
C37' H37' 0.9300 . ?
C38' C39' 1.357(18) . ?
C38' H38' 0.9300 . ?
C39' C40' 1.359(18) . ?
C39' H39' 0.9300 . ?
C40' C41' 1.365(18) . ?
C40' H40' 0.9300 . ?
C41' H41' 0.9300 . ?
C42 C47 1.392(12) . ?
C42 C43 1.401(13) . ?
C42 As2 1.947(10) . ?
C43 C44 1.401(13) . ?
C43 H43 0.9300 . ?
C44 C45 1.396(14) . ?
C44 H44 0.9300 . ?
C45 C46 1.389(14) . ?
C45 H45 0.9300 . ?
C46 C47 1.404(12) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C42' C47' 1.369(17) . ?
C42' C43' 1.381(17) . ?
C42' As2 1.948(14) . ?
C43' C44' 1.386(18) . ?
C43' H43' 0.9300 . ?
C44' C45' 1.370(19) . ?
C44' H44' 0.9300 . ?
C45' C46' 1.357(19) . ?
C45' H45' 0.9300 . ?
C46' C47' 1.391(17) . ?
C46' H46' 0.9300 . ?
C47' H47' 0.9300 . ?
C48 C49 1.359(10) . ?
C48 C53 1.394(10) . ?
C48 As2 1.938(6) . ?
C49 C50 1.381(12) . ?
C49 H49 0.9300 . ?
C50 C51 1.338(18) . ?
C50 H50 0.9300 . ?
C51 C52 1.372(15) . ?
C51 H51 0.9300 . ?
C52 C53 1.386(12) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C54 O3 1.004(8) . ?
C54 Ru1 1.929(9) . ?
C55 Cl3 1.628(12) . ?
C55 Cl1 1.637(13) . ?
C55 Cl2 1.706(14) . ?
C55 H55 0.9800 . ?
N1 N2 1.372(7) . ?
N1 Ru1 2.059(5) . ?
O2 Ru1 2.183(4) . ?
As1 Ru1 2.4587(8) . ?
As2 Ru1 2.4612(7) . ?

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
C2 C1 C6 116.1(6) . . ?
C2 C1 Ru1 131.4(6) . . ?
C6 C1 Ru1 112.5(5) . . ?
C3 C2 C1 121.2(8) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C4 C3 C2 121.6(8) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 119.3(8) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 120.1(8) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 121.6(7) . . ?
C5 C6 C7 121.0(7) . . ?
C1 C6 C7 117.2(6) . . ?
N1 C7 C8 121.7(6) . . ?
N1 C7 C6 111.5(6) . . ?
C8 C7 C6 126.7(6) . . ?
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 . . ?
O2 C9 N2 126.4(6) . . ?
O2 C9 C10 118.1(5) . . ?
N2 C9 C10 115.4(5) . . ?
C11 C10 C17 117.4(6) . . ?
C11 C10 C9 121.4(6) . . ?
C17 C10 C9 121.1(6) . . ?
C10 C11 C12 121.5(7) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C13 C12 C11 120.0(7) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C16 120.1(7) . . ?
C12 C13 O4 125.4(7) . . ?
C16 C13 O4 114.5(7) . . ?
O4 C15 H15A 109.5 . . ?
O4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 C17 120.1(7) . . ?
C13 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C10 C17 C16 120.6(6) . . ?
C10 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C23 C18 C19 121.1(7) . . ?
C23 C18 As1 120.9(6) . . ?
C19 C18 As1 118.0(6) . . ?
C18 C19 C20 119.4(10) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C21 C20 C19 119.8(12) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 120.5(9) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C23 120.9(11) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C18 C23 C22 118.3(10) . . ?
C18 C23 H23 120.8 . . ?
C22 C23 H23 120.8 . . ?
C25 C24 C29 119.8(7) . . ?
C25 C24 As1 120.4(5) . . ?
C29 C24 As1 119.5(6) . . ?
C26 C25 C24 121.9(8) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C25 C26 C27 120.1(9) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C28 120.1(9) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C29 121.0(9) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C24 C29 C28 117.1(9) . . ?
C24 C29 H29 121.4 . . ?
C28 C29 H29 121.4 . . ?
C31 C30 C35 115.5(13) . . ?
C31' C30 C35' 121.4(19) . . ?
C31 C30 As1 126.3(10) . . ?
C35 C30 As1 117.4(8) . . ?
C31' C30 As1 115.4(15) . . ?
C35' C30 As1 121.6(11) . . ?
C30 C31 C32 124.1(17) . . ?
C30 C31 H31 118.0 . . ?
C32 C31 H31 118.0 . . ?
C33 C32 C31 117.9(18) . . ?
C33 C32 H32 121.0 . . ?
C31 C32 H32 121.0 . . ?
C32 C33 C34 120.0(17) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C35 121.0(15) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C34 C35 C30 120.5(13) . . ?
C34 C35 H35 119.8 . . ?
C30 C35 H35 119.8 . . ?
C30 C31' C32' 118(3) . . ?
C30 C31' H31' 121.2 . . ?
C32' C31' H31' 121.2 . . ?
C33' C32' C31' 122(3) . . ?
C33' C32' H32' 118.8 . . ?
C31' C32' H32' 118.8 . . ?
C32' C33' C34' 118(3) . . ?
C32' C33' H33' 120.9 . . ?
C34' C33' H33' 120.9 . . ?
C33' C34' C35' 121(2) . . ?
C33' C34' H34' 119.5 . . ?
C35' C34' H34' 119.5 . . ?
C30 C35' C34' 118(2) . . ?
C30 C35' H35' 121.0 . . ?
C34' C35' H35' 121.0 . . ?
C41' C36 C37' 115(2) . . ?
C41 C36 C37 114.5(17) . . ?
C41' C36 As2 116.0(16) . . ?
C37' C36 As2 123.6(11) . . ?
C41 C36 As2 125.1(15) . . ?
C37 C36 As2 118.3(9) . . ?
C38 C37 C36 119.5(16) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C39 C38 C37 123.3(19) . . ?
C39 C38 H38 118.4 . . ?
C37 C38 H38 118.4 . . ?
C38 C39 C40 116(2) . . ?
C38 C39 H39 122.1 . . ?
C40 C39 H39 122.1 . . ?
C39 C40 C41 119(2) . . ?
C39 C40 H40 120.6 . . ?
C41 C40 H40 120.6 . . ?
C36 C41 C40 124(2) . . ?
C36 C41 H41 118.1 . . ?
C40 C41 H41 118.1 . . ?
C36 C37' C38' 121.8(19) . . ?
C36 C37' H37' 119.1 . . ?
C38' C37' H37' 119.1 . . ?
C39' C38' C37' 118(2) . . ?
C39' C38' H38' 121.0 . . ?
C37' C38' H38' 121.0 . . ?
C38' C39' C40' 118(2) . . ?
C38' C39' H39' 120.8 . . ?
C40' C39' H39' 120.8 . . ?
C39' C40' C41' 120(3) . . ?
C39' C40' H40' 119.8 . . ?
C41' C40' H40' 119.8 . . ?
C36 C41' C40' 120(3) . . ?
C36 C41' H41' 120.1 . . ?
C40' C41' H41' 120.1 . . ?
C47 C42 C43 121.2(12) . . ?
C47 C42 As2 122.9(9) . . ?
C43 C42 As2 115.8(10) . . ?
C44 C43 C42 117.6(16) . . ?
C44 C43 H43 121.2 . . ?
C42 C43 H43 121.2 . . ?
C45 C44 C43 121(2) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C46 C45 C44 122(2) . . ?
C46 C45 H45 118.9 . . ?
C44 C45 H45 118.9 . . ?
C45 C46 C47 117.0(16) . . ?
C45 C46 H46 121.5 . . ?
C47 C46 H46 121.5 . . ?
C42 C47 C46 121.4(12) . . ?
C42 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
C47' C42' C43' 113.6(19) . . ?
C47' C42' As2 120.3(15) . . ?
C43' C42' As2 126.1(17) . . ?
C42' C43' C44' 125(3) . . ?
C42' C43' H43' 117.5 . . ?
C44' C43' H43' 117.5 . . ?
C45' C44' C43' 119(3) . . ?
C45' C44' H44' 120.7 . . ?
C43' C44' H44' 120.7 . . ?
C46' C45' C44' 119(3) . . ?
C46' C45' H45' 120.7 . . ?
C44' C45' H45' 120.7 . . ?
C45' C46' C47' 121(3) . . ?
C45' C46' H46' 119.5 . . ?
C47' C46' H46' 119.5 . . ?
C42' C47' C46' 123(2) . . ?
C42' C47' H47' 118.5 . . ?
C46' C47' H47' 118.5 . . ?
C49 C48 C53 119.0(7) . . ?
C49 C48 As2 121.0(5) . . ?
C53 C48 As2 119.9(6) . . ?
C48 C49 C50 121.1(9) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 H49 119.4 . . ?
C51 C50 C49 119.7(11) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C50 C51 C52 121.1(9) . . ?
C50 C51 H51 119.4 . . ?
C52 C51 H51 119.4 . . ?
C51 C52 C53 119.6(10) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C52 C53 C48 119.4(9) . . ?
C52 C53 H53 120.3 . . ?
C48 C53 H53 120.3 . . ?
O3 C54 Ru1 176.7(8) . . ?
Cl3 C55 Cl1 113.0(10) . . ?
Cl3 C55 Cl2 105.8(11) . . ?
Cl1 C55 Cl2 111.1(11) . . ?
Cl3 C55 H55 108.9 . . ?
Cl1 C55 H55 108.9 . . ?
Cl2 C55 H55 108.9 . . ?
C7 N1 N2 120.7(5) . . ?
C7 N1 Ru1 119.8(4) . . ?
N2 N1 Ru1 119.4(3) . . ?
C9 N2 N1 109.8(5) . . ?
C9 O2 Ru1 110.3(4) . . ?
C13 O4 C15 118.3(7) . . ?
C24 As1 C30 102.2(3) . . ?
C24 As1 C18 100.9(3) . . ?
C30 As1 C18 102.2(3) . . ?
C24 As1 Ru1 112.58(18) . . ?
C30 As1 Ru1 118.98(19) . . ?
C18 As1 Ru1 117.4(2) . . ?
C48 As2 C42 99.9(4) . . ?
C48 As2 C42' 104.3(6) . . ?
C48 As2 C36 101.1(3) . . ?
C42 As2 C36 102.6(4) . . ?
C42' As2 C36 99.2(7) . . ?
C48 As2 Ru1 114.6(2) . . ?
C42 As2 Ru1 116.2(4) . . ?
C42' As2 Ru1 115.6(6) . . ?
C36 As2 Ru1 119.52(17) . . ?
C54 Ru1 C1 103.1(3) . . ?
C54 Ru1 N1 177.8(3) . . ?
C1 Ru1 N1 78.8(2) . . ?
C54 Ru1 O2 104.0(2) . . ?
C1 Ru1 O2 152.9(2) . . ?
N1 Ru1 O2 74.12(17) . . ?
C54 Ru1 As1 92.0(2) . . ?
C1 Ru1 As1 88.15(18) . . ?
N1 Ru1 As1 89.16(14) . . ?
O2 Ru1 As1 89.88(11) . . ?
C54 Ru1 As2 91.2(2) . . ?
C1 Ru1 As2 90.50(18) . . ?
N1 Ru1 As2 87.71(14) . . ?
O2 Ru1 As2 89.99(11) . . ?
As1 Ru1 As2 176.78(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.8(11) . . . . ?
Ru1 C1 C2 C3 176.4(6) . . . . ?
C1 C2 C3 C4 2.7(14) . . . . ?
C2 C3 C4 C5 -2.9(14) . . . . ?
C3 C4 C5 C6 2.4(13) . . . . ?
C4 C5 C6 C1 -1.6(11) . . . . ?
C4 C5 C6 C7 -176.2(7) . . . . ?
C2 C1 C6 C5 1.3(10) . . . . ?
Ru1 C1 C6 C5 -177.2(5) . . . . ?
C2 C1 C6 C7 176.1(6) . . . . ?
Ru1 C1 C6 C7 -2.5(8) . . . . ?
C5 C6 C7 N1 175.9(6) . . . . ?
C1 C6 C7 N1 1.1(8) . . . . ?
C5 C6 C7 C8 -5.9(11) . . . . ?
C1 C6 C7 C8 179.3(7) . . . . ?
O2 C9 C10 C11 3.1(9) . . . . ?
N2 C9 C10 C11 -176.8(6) . . . . ?
O2 C9 C10 C17 -175.9(6) . . . . ?
N2 C9 C10 C17 4.2(9) . . . . ?
C17 C10 C11 C12 0.1(10) . . . . ?
C9 C10 C11 C12 -179.0(7) . . . . ?
C10 C11 C12 C13 0.8(12) . . . . ?
C11 C12 C13 C16 -2.4(12) . . . . ?
C11 C12 C13 O4 179.3(7) . . . . ?
C12 C13 C16 C17 3.3(12) . . . . ?
O4 C13 C16 C17 -178.3(7) . . . . ?
C11 C10 C17 C16 0.8(10) . . . . ?
C9 C10 C17 C16 179.8(6) . . . . ?
C13 C16 C17 C10 -2.4(11) . . . . ?
C23 C18 C19 C20 -0.5(14) . . . . ?
As1 C18 C19 C20 -179.9(8) . . . . ?
C18 C19 C20 C21 1.7(17) . . . . ?
C19 C20 C21 C22 -2.8(18) . . . . ?
C20 C21 C22 C23 2.7(17) . . . . ?
C19 C18 C23 C22 0.5(12) . . . . ?
As1 C18 C23 C22 179.8(6) . . . . ?
C21 C22 C23 C18 -1.5(14) . . . . ?
C29 C24 C25 C26 2.8(11) . . . . ?
As1 C24 C25 C26 176.4(6) . . . . ?
C24 C25 C26 C27 -2.5(13) . . . . ?
C25 C26 C27 C28 -0.3(14) . . . . ?
C26 C27 C28 C29 2.8(15) . . . . ?
C25 C24 C29 C28 -0.3(10) . . . . ?
As1 C24 C29 C28 -174.0(6) . . . . ?
C27 C28 C29 C24 -2.4(13) . . . . ?
C35 C30 C31 C32 -10(4) . . . . ?
As1 C30 C31 C32 -179.1(19) . . . . ?
C30 C31 C32 C33 3(4) . . . . ?
C31 C32 C33 C34 3(3) . . . . ?
C32 C33 C34 C35 -1(3) . . . . ?
C33 C34 C35 C30 -7(3) . . . . ?
C31 C30 C35 C34 12(3) . . . . ?
As1 C30 C35 C34 -178.0(14) . . . . ?
C35' C30 C31' C32' 12(6) . . . . ?
As1 C30 C31' C32' 178(3) . . . . ?
C30 C31' C32' C33' -7(6) . . . . ?
C31' C32' C33' C34' -3(5) . . . . ?
C32' C33' C34' C35' 10(5) . . . . ?
C31' C30 C35' C34' -6(4) . . . . ?
As1 C30 C35' C34' -171.1(18) . . . . ?
C33' C34' C35' C30 -5(4) . . . . ?
C41 C36 C37 C38 13(3) . . . . ?
As2 C36 C37 C38 177.3(14) . . . . ?
C36 C37 C38 C39 4(3) . . . . ?
C37 C38 C39 C40 -20(4) . . . . ?
C38 C39 C40 C41 19(4) . . . . ?
C37 C36 C41 C40 -14(4) . . . . ?
As2 C36 C41 C40 -177(2) . . . . ?
C39 C40 C41 C36 -2(5) . . . . ?
C41' C36 C37' C38' -26(4) . . . . ?
As2 C36 C37' C38' 179.9(16) . . . . ?
C36 C37' C38' C39' 10(4) . . . . ?
C37' C38' C39' C40' 12(5) . . . . ?
C38' C39' C40' C41' -18(5) . . . . ?
C37' C36 C41' C40' 20(5) . . . . ?
As2 C36 C41' C40' 176(2) . . . . ?
C39' C40' C41' C36 2(5) . . . . ?
C47 C42 C43 C44 0.0(3) . . . . ?
As2 C42 C43 C44 175.9(8) . . . . ?
C42 C43 C44 C45 -0.1(3) . . . . ?
C43 C44 C45 C46 0.3(6) . . . . ?
C44 C45 C46 C47 -0.4(8) . . . . ?
C43 C42 C47 C46 -0.2(6) . . . . ?
As2 C42 C47 C46 -175.8(9) . . . . ?
C45 C46 C47 C42 0.4(8) . . . . ?
C47' C42' C43' C44' 0.0(3) . . . . ?
As2 C42' C43' C44' 179.2(16) . . . . ?
C42' C43' C44' C45' 0.0(3) . . . . ?
C43' C44' C45' C46' 0.1(7) . . . . ?
C44' C45' C46' C47' -0.1(9) . . . . ?
C43' C42' C47' C46' 0.0(7) . . . . ?
As2 C42' C47' C46' -179.2(15) . . . . ?
C45' C46' C47' C42' 0.0(10) . . . . ?
C53 C48 C49 C50 2.6(14) . . . . ?
As2 C48 C49 C50 178.5(8) . . . . ?
C48 C49 C50 C51 -2.4(18) . . . . ?
C49 C50 C51 C52 1.7(19) . . . . ?
C50 C51 C52 C53 -1.2(17) . . . . ?
C51 C52 C53 C48 1.3(14) . . . . ?
C49 C48 C53 C52 -2.1(12) . . . . ?
As2 C48 C53 C52 -178.0(6) . . . . ?
C8 C7 N1 N2 2.1(9) . . . . ?
C6 C7 N1 N2 -179.6(5) . . . . ?
C8 C7 N1 Ru1 -177.4(5) . . . . ?
C6 C7 N1 Ru1 0.9(7) . . . . ?
O2 C9 N2 N1 -0.9(8) . . . . ?
C10 C9 N2 N1 179.0(5) . . . . ?
C7 N1 N2 C9 -179.4(5) . . . . ?
Ru1 N1 N2 C9 0.1(6) . . . . ?
N2 C9 O2 Ru1 1.2(7) . . . . ?
C10 C9 O2 Ru1 -178.8(4) . . . . ?
C12 C13 O4 C15 -4.9(13) . . . . ?
C16 C13 O4 C15 176.7(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C19 H19 O2 0.93 2.53 3.137(9) 122.9 .
C35 H35 O3 0.93 2.55 3.461(17) 166.0 .
C37 H37 Cl2 0.93 2.94 3.67(2) 135.6 3_655
C43 H43 O2 0.93 2.64 3.153(18) 115.3 .
C43' H43' O2 0.93 2.31 3.11(3) 143.5 .
C19 H19 O2 0.93 2.53 3.137(9) 122.9 .
C35 H35 O3 0.93 2.55 3.461(17) 166.0 .
C37 H37 Cl2 0.93 2.94 3.67(2) 135.6 3_655
C43 H43 O2 0.93 2.64 3.153(18) 115.3 .
C43' H43' O2 0.93 2.31 3.11(3) 143.5 .

_refine_diff_density_max         0.886
_refine_diff_density_min         -1.460
_refine_diff_density_rms         0.152

