# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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. 
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data_rrk304
_database_code_depnum_ccdc_archive 'CCDC 1449769'
_audit_update_record             
;
2016-10-06 deposited with the CCDC.
2016-10-14 downloaded from the CCDC.
;
_audit_creation_date             2016-01-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C53 H46 As2 N4 O Ru S'
_chemical_formula_sum            'C53 H46 As2 N4 O Ru S'
_chemical_formula_weight         1037.91
_chemical_melting_point          ?
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'
As As 0.0499 2.0058 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_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'
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                   15.7722(7)
_cell_length_b                   17.7021(7)
_cell_length_c                   17.7700(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.681(2)
_cell_angle_gamma                90
_cell_volume                     4916.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      25
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.738
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   0.937
_exptl_transmission_factor_min   0.908
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.1023
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29642
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.009
_diffrn_reflns_theta_min         1.738
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Bruker Smart Apex II'
_diffrn_measurement_method       'ω and π scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6775
_reflns_number_total             11163
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         11163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1288
_refine_ls_R_factor_gt           0.0698
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0330P)²+3.4330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1126
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Rotating group:
 N3(H3A,H3B)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14), C15(H15),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
 C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45),
  C46(H46), C47(H47), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.48828(2) 0.65681(2) 0.30676(2) 0.03261(11) Uani 1 1 d . . . . .
H H 0.544(3) 0.719(2) 0.267(3) 0.068(14) Uiso 1 1 d . . . . .
As1 As 0.50056(3) 0.74098(2) 0.41541(3) 0.03548(13) Uani 1 1 d . . . . .
As2 As 0.48515(3) 0.58105(2) 0.19250(3) 0.04019(14) Uani 1 1 d . . . . .
S1 S 0.45803(9) 0.54602(7) 0.38983(7) 0.0465(3) Uani 1 1 d . . . . .
O1 O 0.3260(3) 0.7321(2) 0.2424(2) 0.0791(12) Uani 1 1 d . . . . .
N1 N 0.5989(2) 0.59677(18) 0.35902(19) 0.0360(9) Uani 1 1 d . . . . .
N2 N 0.6873(3) 0.59597(19) 0.3609(2) 0.0401(10) Uani 1 1 d . . . . .
N3 N 0.6179(3) 0.4939(2) 0.4432(2) 0.0598(13) Uani 1 1 d . . . . .
H3A H 0.5883 0.4720 0.4743 0.072 Uiso 1 1 d GR . . . .
H3B H 0.6354 0.4606 0.4135 0.072 Uiso 1 1 d GR . . . .
N4 N 1.0674(3) 0.6576(2) 0.2961(3) 0.0570(12) Uani 1 1 d . . . . .
C1 C 0.3881(4) 0.7021(3) 0.2669(3) 0.0443(12) Uani 1 1 d . . . . .
C2 C 0.5685(3) 0.5444(2) 0.4003(3) 0.0414(12) Uani 1 1 d . . . . .
C3 C 0.7165(3) 0.6448(2) 0.3185(3) 0.0420(12) Uani 1 1 d . . . . .
H3 H 0.6791 0.6783 0.2908 0.050 Uiso 1 1 calc R . . . .
C4 C 0.8084(3) 0.6491(3) 0.3124(3) 0.0423(12) Uani 1 1 d . . . . .
C5 C 0.8662(3) 0.5979(3) 0.3484(3) 0.0435(12) Uani 1 1 d . . . . .
H5 H 0.8476 0.5596 0.3781 0.052 Uiso 1 1 calc R . . . .
C6 C 0.9527(3) 0.6039(2) 0.3401(3) 0.0415(12) Uani 1 1 d . . . . .
C7 C 1.0278(3) 0.5612(3) 0.3684(3) 0.0501(13) Uani 1 1 d . . . . .
C8 C 1.0431(4) 0.4979(3) 0.4133(3) 0.0666(17) Uani 1 1 d . . . . .
H8 H 0.9982 0.4735 0.4323 0.080 Uiso 1 1 calc R . . . .
C9 C 1.1257(5) 0.4710(4) 0.4298(4) 0.085(2) Uani 1 1 d . . . . .
H9 H 1.1365 0.4290 0.4610 0.101 Uiso 1 1 calc R . . . .
C10 C 1.1929(5) 0.5062(4) 0.4002(4) 0.087(2) Uani 1 1 d . . . . .
H10 H 1.2481 0.4871 0.4117 0.104 Uiso 1 1 calc R . . . .
C11 C 1.1794(4) 0.5683(4) 0.3548(4) 0.0686(17) Uani 1 1 d . . . . .
H11 H 1.2244 0.5912 0.3345 0.082 Uiso 1 1 calc R . . . .
C12 C 1.0972(4) 0.5965(3) 0.3395(3) 0.0533(14) Uani 1 1 d . . . . .
C13 C 0.9798(3) 0.6629(3) 0.2945(3) 0.0450(13) Uani 1 1 d . . . . .
C14 C 0.9226(4) 0.7129(3) 0.2583(3) 0.0543(14) Uani 1 1 d . . . . .
H14 H 0.9407 0.7508 0.2278 0.065 Uiso 1 1 calc R . . . .
C15 C 0.8370(4) 0.7065(3) 0.2676(3) 0.0526(14) Uani 1 1 d . . . . .
H15 H 0.7977 0.7409 0.2437 0.063 Uiso 1 1 calc R . . . .
C16 C 1.1177(4) 0.6999(3) 0.2478(3) 0.0669(17) Uani 1 1 d . . . . .
H16A H 1.1751 0.7074 0.2741 0.080 Uiso 1 1 calc R . . . .
H16B H 1.0921 0.7492 0.2371 0.080 Uiso 1 1 calc R . . . .
C17 C 1.1224(4) 0.6585(3) 0.1741(3) 0.083(2) Uani 1 1 d . . . . .
H17A H 1.0663 0.6560 0.1455 0.124 Uiso 1 1 calc GR . . . .
H17B H 1.1435 0.6082 0.1848 0.124 Uiso 1 1 calc GR . . . .
H17C H 1.1602 0.6849 0.1452 0.124 Uiso 1 1 calc GR . . . .
C18 C 0.3998(3) 0.7501(2) 0.4690(2) 0.0384(11) Uani 1 1 d . . . . .
C19 C 0.3962(4) 0.8058(3) 0.5228(3) 0.0592(15) Uani 1 1 d . . . . .
H19 H 0.4411 0.8398 0.5336 0.071 Uiso 1 1 calc R . . . .
C20 C 0.3244(4) 0.8108(3) 0.5610(3) 0.0711(18) Uani 1 1 d . . . . .
H20 H 0.3215 0.8486 0.5970 0.085 Uiso 1 1 calc R . . . .
C21 C 0.2589(4) 0.7611(3) 0.5460(3) 0.0713(19) Uani 1 1 d . . . . .
H21 H 0.2119 0.7641 0.5724 0.086 Uiso 1 1 calc R . . . .
C22 C 0.2621(4) 0.7070(3) 0.4923(3) 0.077(2) Uani 1 1 d . . . . .
H22 H 0.2167 0.6735 0.4811 0.092 Uiso 1 1 calc R . . . .
C23 C 0.3336(4) 0.7015(3) 0.4539(3) 0.0605(16) Uani 1 1 d . . . . .
H23 H 0.3357 0.6641 0.4174 0.073 Uiso 1 1 calc R . . . .
C24 C 0.5891(3) 0.7151(2) 0.4976(3) 0.0420(12) Uani 1 1 d . . . . .
C25 C 0.5704(4) 0.6707(2) 0.5570(3) 0.0574(15) Uani 1 1 d . . . . .
H25 H 0.5142 0.6559 0.5589 0.069 Uiso 1 1 calc R . . . .
C26 C 0.6338(5) 0.6478(3) 0.6139(3) 0.0746(19) Uani 1 1 d . . . . .
H26 H 0.6203 0.6180 0.6537 0.090 Uiso 1 1 calc R . . . .
C27 C 0.7164(6) 0.6694(4) 0.6110(4) 0.088(2) Uani 1 1 d . . . . .
H27 H 0.7591 0.6547 0.6494 0.106 Uiso 1 1 calc R . . . .
C28 C 0.7373(4) 0.7130(4) 0.5516(4) 0.0798(19) Uani 1 1 d . . . . .
H28 H 0.7936 0.7276 0.5500 0.096 Uiso 1 1 calc R . . . .
C29 C 0.6735(4) 0.7347(3) 0.4943(3) 0.0603(15) Uani 1 1 d . . . . .
H29 H 0.6875 0.7626 0.4534 0.072 Uiso 1 1 calc R . . . .
C30 C 0.5229(3) 0.8473(2) 0.3971(3) 0.0444(13) Uani 1 1 d . . . . .
C31 C 0.5649(4) 0.8943(3) 0.4518(3) 0.0564(15) Uani 1 1 d . . . . .
H31 H 0.5869 0.8748 0.4990 0.068 Uiso 1 1 calc R . . . .
C32 C 0.5745(4) 0.9710(3) 0.4365(4) 0.0717(19) Uani 1 1 d . . . . .
H32 H 0.6018 1.0027 0.4739 0.086 Uiso 1 1 calc R . . . .
C33 C 0.5440(5) 0.9992(3) 0.3676(5) 0.080(2) Uani 1 1 d . . . . .
H33 H 0.5514 1.0502 0.3579 0.096 Uiso 1 1 calc R . . . .
C34 C 0.5025(4) 0.9542(3) 0.3118(4) 0.082(2) Uani 1 1 d . . . . .
H34 H 0.4813 0.9745 0.2647 0.099 Uiso 1 1 calc R . . . .
C35 C 0.4923(4) 0.8765(3) 0.3267(3) 0.0630(16) Uani 1 1 d . . . . .
H35 H 0.4650 0.8451 0.2890 0.076 Uiso 1 1 calc R . . . .
C36 C 0.3991(4) 0.5022(3) 0.1730(3) 0.0538(14) Uani 1 1 d . . . . .
C37 C 0.3225(4) 0.5098(3) 0.2009(3) 0.0763(19) Uani 1 1 d . . . . .
H37 H 0.3129 0.5518 0.2300 0.092 Uiso 1 1 calc R . . . .
C38 C 0.2594(5) 0.4553(4) 0.1860(4) 0.099(3) Uani 1 1 d . . . . .
H38 H 0.2073 0.4616 0.2043 0.119 Uiso 1 1 calc R . . . .
C39 C 0.2726(6) 0.3933(4) 0.1454(5) 0.106(3) Uani 1 1 d . . . . .
H39 H 0.2300 0.3570 0.1358 0.127 Uiso 1 1 calc R . . . .
C40 C 0.3485(6) 0.3841(4) 0.1186(5) 0.112(3) Uani 1 1 d . . . . .
H40 H 0.3580 0.3413 0.0905 0.134 Uiso 1 1 calc R . . . .
C41 C 0.4112(5) 0.4379(3) 0.1329(4) 0.088(2) Uani 1 1 d . . . . .
H41 H 0.4633 0.4306 0.1149 0.105 Uiso 1 1 calc R . . . .
C42 C 0.5881(3) 0.5240(3) 0.1849(3) 0.0503(14) Uani 1 1 d . . . . .
C43 C 0.6106(4) 0.4663(3) 0.2366(3) 0.0660(16) Uani 1 1 d . . . . .
H43 H 0.5732 0.4528 0.2706 0.079 Uiso 1 1 calc R . . . .
C44 C 0.6879(6) 0.4283(3) 0.2386(5) 0.097(2) Uani 1 1 d . . . . .
H44 H 0.7029 0.3909 0.2747 0.117 Uiso 1 1 calc R . . . .
C45 C 0.7417(5) 0.4461(4) 0.1875(6) 0.124(4) Uani 1 1 d . . . . .
H45 H 0.7928 0.4200 0.1876 0.149 Uiso 1 1 calc R . . . .
C46 C 0.7201(5) 0.5029(5) 0.1357(6) 0.131(4) Uani 1 1 d . . . . .
H46 H 0.7574 0.5148 0.1011 0.157 Uiso 1 1 calc R . . . .
C47 C 0.6442(4) 0.5426(3) 0.1335(4) 0.085(2) Uani 1 1 d . . . . .
H47 H 0.6309 0.5812 0.0983 0.102 Uiso 1 1 calc R . . . .
C48 C 0.4693(4) 0.6388(3) 0.0983(3) 0.0527(14) Uani 1 1 d . . . . .
C49 C 0.5050(4) 0.7089(3) 0.0973(3) 0.0768(19) Uani 1 1 d . . . . .
H49 H 0.5360 0.7283 0.1413 0.092 Uiso 1 1 calc R . . . .
C50 C 0.4951(5) 0.7523(4) 0.0300(4) 0.094(2) Uani 1 1 d . . . . .
H50 H 0.5192 0.8002 0.0292 0.113 Uiso 1 1 calc R . . . .
C51 C 0.4499(6) 0.7226(5) -0.0337(4) 0.099(3) Uani 1 1 d . . . . .
H51 H 0.4438 0.7505 -0.0785 0.118 Uiso 1 1 calc R . . . .
C52 C 0.4133(6) 0.6529(5) -0.0332(4) 0.112(3) Uani 1 1 d . . . . .
H52 H 0.3817 0.6337 -0.0770 0.134 Uiso 1 1 calc R . . . .
C53 C 0.4236(5) 0.6110(4) 0.0330(3) 0.084(2) Uani 1 1 d . . . . .
H53 H 0.3992 0.5632 0.0333 0.100 Uiso 1 1 calc R . . . .


_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 H 1.62(4) . ?
Ru1 As1 2.4259(5) . ?
Ru1 As2 2.4284(6) . ?
Ru1 S1 2.5378(11) . ?
Ru1 N1 2.146(4) . ?
Ru1 C1 1.828(6) . ?
As1 C18 1.966(4) . ?
As1 C24 1.935(5) . ?
As1 C30 1.950(4) . ?
As2 C36 1.946(5) . ?
As2 C42 1.933(5) . ?
As2 C48 1.948(5) . ?
S1 C2 1.727(5) . ?
O1 C1 1.147(6) . ?
N1 N2 1.390(5) . ?
N1 C2 1.313(5) . ?
N2 C3 1.274(5) . ?
N3 H3A 0.8615 . ?
N3 H3B 0.8610 . ?
N3 C2 1.352(6) . ?
N4 C12 1.375(7) . ?
N4 C13 1.383(6) . ?
N4 C16 1.451(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.469(6) . ?
C4 C5 1.381(6) . ?
C4 C15 1.401(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.396(6) . ?
C6 C7 1.437(7) . ?
C6 C13 1.422(6) . ?
C7 C8 1.379(7) . ?
C7 C12 1.414(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.381(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.393(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.364(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.381(8) . ?
C13 C14 1.362(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.388(7) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.512(7) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.380(6) . ?
C18 C23 1.351(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.399(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.355(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.358(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.399(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.380(6) . ?
C24 C29 1.384(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.384(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.365(9) . ?
C27 H27 0.9300 . ?
C27 C28 1.383(9) . ?
C28 H28 0.9300 . ?
C28 C29 1.386(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.380(7) . ?
C30 C35 1.380(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.397(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.350(9) . ?
C33 H33 0.9300 . ?
C33 C34 1.368(9) . ?
C34 H34 0.9300 . ?
C34 C35 1.414(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.372(7) . ?
C36 C41 1.370(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.387(8) . ?
C38 H38 0.9300 . ?
C38 C39 1.344(8) . ?
C39 H39 0.9300 . ?
C39 C40 1.356(9) . ?
C40 H40 0.9300 . ?
C40 C41 1.373(8) . ?
C41 H41 0.9300 . ?
C42 C43 1.389(7) . ?
C42 C47 1.393(6) . ?
C43 H43 0.9300 . ?
C43 C44 1.389(9) . ?
C44 H44 0.9300 . ?
C44 C45 1.359(9) . ?
C45 H45 0.9300 . ?
C45 C46 1.375(11) . ?
C46 H46 0.9300 . ?
C46 C47 1.384(9) . ?
C47 H47 0.9300 . ?
C48 C49 1.364(7) . ?
C48 C53 1.374(8) . ?
C49 H49 0.9300 . ?
C49 C50 1.413(8) . ?
C50 H50 0.9300 . ?
C50 C51 1.360(10) . ?
C51 H51 0.9300 . ?
C51 C52 1.364(10) . ?
C52 H52 0.9300 . ?
C52 C53 1.382(9) . ?
C53 H53 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
As1 Ru1 H 86.6(15) . . ?
As1 Ru1 As2 174.37(2) . . ?
As1 Ru1 S1 90.74(3) . . ?
As2 Ru1 H 87.7(15) . . ?
As2 Ru1 S1 94.31(3) . . ?
S1 Ru1 H 158.5(18) . . ?
N1 Ru1 H 94.0(17) . . ?
N1 Ru1 As1 89.19(9) . . ?
N1 Ru1 As2 90.73(9) . . ?
N1 Ru1 S1 64.58(9) . . ?
C1 Ru1 H 91.3(17) . . ?
C1 Ru1 As1 90.68(15) . . ?
C1 Ru1 As2 89.91(15) . . ?
C1 Ru1 S1 110.15(14) . . ?
C1 Ru1 N1 174.73(16) . . ?
C18 As1 Ru1 116.90(14) . . ?
C24 As1 Ru1 115.34(12) . . ?
C24 As1 C18 101.7(2) . . ?
C24 As1 C30 103.1(2) . . ?
C30 As1 Ru1 117.18(14) . . ?
C30 As1 C18 100.23(17) . . ?
C36 As2 Ru1 118.74(13) . . ?
C36 As2 C48 102.5(2) . . ?
C42 As2 Ru1 115.08(15) . . ?
C42 As2 C36 100.7(2) . . ?
C42 As2 C48 103.1(2) . . ?
C48 As2 Ru1 114.48(15) . . ?
C2 S1 Ru1 79.06(15) . . ?
N2 N1 Ru1 140.4(3) . . ?
C2 N1 Ru1 104.7(3) . . ?
C2 N1 N2 114.8(4) . . ?
C3 N2 N1 114.8(4) . . ?
H3A N3 H3B 109.2 . . ?
C2 N3 H3A 109.8 . . ?
C2 N3 H3B 108.4 . . ?
C12 N4 C13 109.2(4) . . ?
C12 N4 C16 124.4(5) . . ?
C13 N4 C16 125.3(5) . . ?
O1 C1 Ru1 178.5(5) . . ?
N1 C2 S1 111.5(4) . . ?
N1 C2 N3 123.7(5) . . ?
N3 C2 S1 124.7(3) . . ?
N2 C3 H3 119.4 . . ?
N2 C3 C4 121.1(4) . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 121.9(4) . . ?
C5 C4 C15 119.8(4) . . ?
C15 C4 C3 118.3(5) . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.7(4) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C7 134.0(4) . . ?
C5 C6 C13 119.2(5) . . ?
C13 C6 C7 106.8(4) . . ?
C8 C7 C6 134.6(5) . . ?
C8 C7 C12 119.0(5) . . ?
C12 C7 C6 106.4(4) . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.3(6) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.7(6) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.2(6) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 120.8 . . ?
C10 C11 C12 118.4(6) . . ?
C12 C11 H11 120.8 . . ?
N4 C12 C7 109.2(5) . . ?
N4 C12 C11 129.4(5) . . ?
C11 C12 C7 121.4(5) . . ?
N4 C13 C6 108.3(5) . . ?
C14 C13 N4 130.6(4) . . ?
C14 C13 C6 121.1(5) . . ?
C13 C14 H14 120.6 . . ?
C13 C14 C15 118.9(4) . . ?
C15 C14 H14 120.6 . . ?
C4 C15 H15 119.4 . . ?
C14 C15 C4 121.3(5) . . ?
C14 C15 H15 119.4 . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
N4 C16 C17 110.8(4) . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 As1 120.3(4) . . ?
C23 C18 As1 120.3(3) . . ?
C23 C18 C19 119.4(4) . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.5(5) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.6(5) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(5) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0(6) . . ?
C23 C22 H22 120.0 . . ?
C18 C23 C22 120.7(5) . . ?
C18 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C25 C24 As1 120.4(4) . . ?
C25 C24 C29 118.6(5) . . ?
C29 C24 As1 120.7(4) . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.2(6) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.4(6) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.7(7) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.5(7) . . ?
C29 C28 H28 120.3 . . ?
C24 C29 C28 120.5(6) . . ?
C24 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C31 C30 As1 123.0(4) . . ?
C31 C30 C35 119.2(4) . . ?
C35 C30 As1 117.7(4) . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.3(6) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0(6) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.3 . . ?
C32 C33 C34 121.4(5) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 H34 120.5 . . ?
C33 C34 C35 119.0(6) . . ?
C35 C34 H34 120.5 . . ?
C30 C35 C34 120.0(6) . . ?
C30 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C37 C36 As2 119.5(4) . . ?
C41 C36 As2 123.1(4) . . ?
C41 C36 C37 117.4(5) . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.5(5) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 119.6 . . ?
C39 C38 C37 120.7(6) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 119.7(7) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 119.9(6) . . ?
C41 C40 H40 120.0 . . ?
C36 C41 C40 121.7(6) . . ?
C36 C41 H41 119.1 . . ?
C40 C41 H41 119.1 . . ?
C43 C42 As2 118.7(4) . . ?
C43 C42 C47 118.7(5) . . ?
C47 C42 As2 122.4(4) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 C42 121.2(6) . . ?
C44 C43 H43 119.4 . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.7(7) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 H45 120.1 . . ?
C44 C45 C46 119.7(7) . . ?
C46 C45 H45 120.1 . . ?
C45 C46 H46 119.1 . . ?
C45 C46 C47 121.8(7) . . ?
C47 C46 H46 119.1 . . ?
C42 C47 H47 120.6 . . ?
C46 C47 C42 118.9(7) . . ?
C46 C47 H47 120.6 . . ?
C49 C48 As2 118.9(4) . . ?
C49 C48 C53 119.1(5) . . ?
C53 C48 As2 122.1(4) . . ?
C48 C49 H49 119.8 . . ?
C48 C49 C50 120.4(6) . . ?
C50 C49 H49 119.8 . . ?
C49 C50 H50 120.6 . . ?
C51 C50 C49 118.8(7) . . ?
C51 C50 H50 120.6 . . ?
C50 C51 H51 119.4 . . ?
C50 C51 C52 121.3(7) . . ?
C52 C51 H51 119.4 . . ?
C51 C52 H52 120.3 . . ?
C51 C52 C53 119.3(7) . . ?
C53 C52 H52 120.3 . . ?
C48 C53 C52 121.1(7) . . ?
C48 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_rrk303c
_database_code_depnum_ccdc_archive 'CCDC 1471823'
_audit_update_record             
;
2016-04-01 deposited with the CCDC.
2016-10-14 downloaded from the CCDC.
;
_audit_creation_date             2016-03-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C59 H48 As2 N4 O Ru S, C2 H3 N'
_chemical_formula_sum            'C61 H51 As2 N5 O Ru S'
_chemical_formula_weight         1153.04
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ru1 As2 N5 O1 C61 H51'
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'
As As 0.0499 2.0058 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3121(7)
_cell_length_b                   13.7064(7)
_cell_length_c                   17.7353(9)
_cell_angle_alpha                86.508(4)
_cell_angle_beta                 71.243(5)
_cell_angle_gamma                67.212(5)
_cell_volume                     2605.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6306
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.4310
_cell_measurement_theta_min      4.0480
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.648
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0686
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.846
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23594
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.846
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.634
_diffrn_reflns_theta_min         3.370
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4015
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00  51.00   1.00   20.49    --  -11.78  69.00   8.00   92
  2  ω     48.00  74.00   1.00   20.49    --    9.90  38.00  90.00   26
  3  ω     22.00  48.00   1.00   20.49    --  -11.78  38.00-120.00   26
  4  ω    -82.00   9.00   1.00   20.49    --  -11.78 -57.00  90.00   91
  5  ω    -85.00   9.00   1.00   20.49    --  -11.78 -69.00-124.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0480168000
_diffrn_orient_matrix_UB_12      -0.0187736000
_diffrn_orient_matrix_UB_13      0.0177517000
_diffrn_orient_matrix_UB_21      -0.0299983000
_diffrn_orient_matrix_UB_22      0.0255407000
_diffrn_orient_matrix_UB_23      -0.0280439000
_diffrn_orient_matrix_UB_31      0.0340075000
_diffrn_orient_matrix_UB_32      -0.0465048000
_diffrn_orient_matrix_UB_33      -0.0263041000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8113
_reflns_number_total             12414
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.755
_refine_diff_density_min         -1.134
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         12414
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0539
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0850P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1624
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C3(H3A), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12), C15(H15),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
 C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45),
  C46(H46), C47(H47), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53),
 C55(H55), C56(H56), C57(H57), C58(H58), C59(H59)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C60(H60A,H60B,H60C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
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 0.72754(3) 0.39353(2) 0.26556(2) 0.02853(10) Uani 1 1 d . . . . .
As1 As 0.87527(4) 0.44380(3) 0.30107(2) 0.03114(12) Uani 1 1 d . . . . .
As2 As 0.57108(4) 0.34640(3) 0.23755(2) 0.03314(12) Uani 1 1 d . . . . .
S1 S 0.88711(11) 0.21279(9) 0.22099(6) 0.0461(3) Uani 1 1 d . . . . .
O1 O 0.5975(3) 0.3883(3) 0.43921(18) 0.0584(9) Uani 1 1 d . . . . .
N1 N 0.8158(3) 0.4086(3) 0.14602(18) 0.0358(8) Uani 1 1 d . . . . .
N2 N 0.9137(4) 0.3297(3) 0.0914(2) 0.0480(10) Uani 1 1 d . . . . .
N3 N 1.0391(5) 0.1524(3) 0.0754(2) 0.0739(15) Uani 1 1 d . . . . .
H3 H 1.0651 0.0974 0.1008 0.089 Uiso 1 1 calc R . . . .
N4 N 0.3551(4) 0.8106(3) 0.3254(2) 0.0513(10) Uani 1 1 d . . . . .
C1 C 0.6481(4) 0.3893(3) 0.3728(2) 0.0390(10) Uani 1 1 d . . . . .
C2 C 0.9469(5) 0.2400(4) 0.1227(3) 0.0492(12) Uani 1 1 d . . . . .
C3 C 0.7769(4) 0.5027(3) 0.1216(2) 0.0401(10) Uani 1 1 d . . . . .
H3A H 0.8161 0.5175 0.0706 0.048 Uiso 1 1 calc R . . . .
C4 C 0.6715(4) 0.5835(3) 0.1758(2) 0.0373(9) Uani 1 1 d . . . . .
C5 C 0.6254(4) 0.5512(3) 0.2552(2) 0.0350(9) Uani 1 1 d . . . . .
C6 C 0.5207(4) 0.6277(3) 0.3079(2) 0.0395(10) Uani 1 1 d . . . . .
H6 H 0.4889 0.6119 0.3601 0.047 Uiso 1 1 calc R . . . .
C7 C 0.4629(4) 0.7275(3) 0.2838(3) 0.0406(10) Uani 1 1 d . . . . .
C8 C 0.3301(5) 0.8928(4) 0.2763(3) 0.0534(12) Uani 1 1 d . . . . .
C9 C 0.2305(6) 0.9906(4) 0.2907(4) 0.0716(16) Uani 1 1 d . . . . .
H9 H 0.1678 1.0105 0.3399 0.086 Uiso 1 1 calc R . . . .
C10 C 0.2288(7) 1.0563(5) 0.2293(5) 0.088(2) Uani 1 1 d . . . . .
H10 H 0.1619 1.1213 0.2375 0.106 Uiso 1 1 calc R . . . .
C11 C 0.3203(8) 1.0310(5) 0.1568(5) 0.086(2) Uani 1 1 d . . . . .
H11 H 0.3147 1.0784 0.1170 0.104 Uiso 1 1 calc R . . . .
C12 C 0.4217(7) 0.9346(4) 0.1423(4) 0.0728(17) Uani 1 1 d . . . . .
H12 H 0.4854 0.9176 0.0935 0.087 Uiso 1 1 calc R . . . .
C13 C 0.4267(5) 0.8635(4) 0.2021(3) 0.0535(13) Uani 1 1 d . . . . .
C14 C 0.5099(5) 0.7572(3) 0.2065(3) 0.0444(11) Uani 1 1 d . . . . .
C15 C 0.6153(5) 0.6836(3) 0.1526(2) 0.0452(11) Uani 1 1 d . . . . .
H15 H 0.6481 0.7015 0.1013 0.054 Uiso 1 1 calc R . . . .
C16 C 1.0975(5) 0.1380(4) -0.0074(3) 0.0609(14) Uani 1 1 d . . . . .
C17 C 1.1344(7) 0.0384(5) -0.0442(4) 0.101(3) Uani 1 1 d . . . . .
H17 H 1.1180 -0.0152 -0.0140 0.122 Uiso 1 1 calc R . . . .
C18 C 1.1956(9) 0.0190(6) -0.1256(4) 0.126(3) Uani 1 1 d . . . . .
H18 H 1.2192 -0.0473 -0.1504 0.151 Uiso 1 1 calc R . . . .
C19 C 1.2213(7) 0.0987(6) -0.1699(4) 0.101(3) Uani 1 1 d . . . . .
H19 H 1.2658 0.0855 -0.2242 0.121 Uiso 1 1 calc R . . . .
C20 C 1.1826(7) 0.1921(6) -0.1347(4) 0.096(2) Uani 1 1 d . . . . .
H20 H 1.1973 0.2461 -0.1652 0.115 Uiso 1 1 calc R . . . .
C21 C 1.1202(6) 0.2140(5) -0.0534(3) 0.0812(19) Uani 1 1 d . . . . .
H21 H 1.0937 0.2819 -0.0305 0.097 Uiso 1 1 calc R . . . .
C22 C 0.2767(5) 0.8122(4) 0.4068(3) 0.0594(13) Uani 1 1 d . . . . .
H22A H 0.2923 0.7398 0.4214 0.071 Uiso 1 1 calc R . . . .
H22B H 0.1901 0.8460 0.4096 0.071 Uiso 1 1 calc R . . . .
C23 C 0.2994(7) 0.8704(6) 0.4658(4) 0.089(2) Uani 1 1 d . . . . .
H23A H 0.2789 0.9433 0.4538 0.134 Uiso 1 1 calc GR . . . .
H23B H 0.3856 0.8383 0.4623 0.134 Uiso 1 1 calc GR . . . .
H23C H 0.2484 0.8666 0.5188 0.134 Uiso 1 1 calc GR . . . .
C24 C 0.8050(4) 0.5840(3) 0.3561(2) 0.0347(9) Uani 1 1 d . . . . .
C25 C 0.7015(4) 0.6068(4) 0.4238(2) 0.0459(11) Uani 1 1 d . . . . .
H25 H 0.6708 0.5545 0.4422 0.055 Uiso 1 1 calc R . . . .
C26 C 0.6430(5) 0.7053(4) 0.4645(3) 0.0504(12) Uani 1 1 d . . . . .
H26 H 0.5744 0.7187 0.5104 0.060 Uiso 1 1 calc R . . . .
C27 C 0.6861(5) 0.7834(4) 0.4374(3) 0.0519(12) Uani 1 1 d . . . . .
H27 H 0.6459 0.8505 0.4641 0.062 Uiso 1 1 calc R . . . .
C28 C 0.7881(6) 0.7626(4) 0.3710(3) 0.0587(14) Uani 1 1 d . . . . .
H28 H 0.8174 0.8157 0.3527 0.070 Uiso 1 1 calc R . . . .
C29 C 0.8487(5) 0.6627(4) 0.3305(3) 0.0502(12) Uani 1 1 d . . . . .
H29 H 0.9192 0.6489 0.2859 0.060 Uiso 1 1 calc R . . . .
C30 C 1.0208(4) 0.4405(3) 0.2137(2) 0.0374(9) Uani 1 1 d . . . . .
C31 C 1.0119(5) 0.5183(4) 0.1592(2) 0.0461(11) Uani 1 1 d . . . . .
H31 H 0.9361 0.5748 0.1657 0.055 Uiso 1 1 calc R . . . .
C32 C 1.1160(5) 0.5118(5) 0.0953(3) 0.0592(14) Uani 1 1 d . . . . .
H32 H 1.1107 0.5652 0.0600 0.071 Uiso 1 1 calc R . . . .
C33 C 1.2265(5) 0.4269(5) 0.0842(3) 0.0649(15) Uani 1 1 d . . . . .
H33 H 1.2958 0.4226 0.0410 0.078 Uiso 1 1 calc R . . . .
C34 C 1.2363(5) 0.3481(5) 0.1362(3) 0.0618(14) Uani 1 1 d . . . . .
H34 H 1.3115 0.2903 0.1278 0.074 Uiso 1 1 calc R . . . .
C35 C 1.1340(5) 0.3548(4) 0.2011(3) 0.0516(12) Uani 1 1 d . . . . .
H35 H 1.1409 0.3017 0.2367 0.062 Uiso 1 1 calc R . . . .
C36 C 0.9536(4) 0.3582(3) 0.3748(2) 0.0366(9) Uani 1 1 d . . . . .
C37 C 1.0279(5) 0.3895(4) 0.4040(3) 0.0516(12) Uani 1 1 d . . . . .
H37 H 1.0372 0.4529 0.3899 0.062 Uiso 1 1 calc R . . . .
C38 C 1.0877(5) 0.3274(5) 0.4537(3) 0.0622(14) Uani 1 1 d . . . . .
H38 H 1.1382 0.3484 0.4726 0.075 Uiso 1 1 calc R . . . .
C39 C 1.0730(5) 0.2344(5) 0.4756(3) 0.0610(14) Uani 1 1 d . . . . .
H39 H 1.1137 0.1926 0.5092 0.073 Uiso 1 1 calc R . . . .
C40 C 0.9993(5) 0.2027(4) 0.4484(3) 0.0518(12) Uani 1 1 d . . . . .
H40 H 0.9897 0.1396 0.4634 0.062 Uiso 1 1 calc R . . . .
C41 C 0.9386(4) 0.2653(4) 0.3980(2) 0.0430(10) Uani 1 1 d . . . . .
H41 H 0.8875 0.2442 0.3799 0.052 Uiso 1 1 calc R . . . .
C42 C 0.4024(4) 0.4546(3) 0.2751(2) 0.0399(10) Uani 1 1 d . . . . .
C43 C 0.3426(5) 0.5139(5) 0.2246(3) 0.0672(16) Uani 1 1 d . . . . .
H43 H 0.3801 0.5001 0.1697 0.081 Uiso 1 1 calc R . . . .
C44 C 0.2261(7) 0.5946(5) 0.2556(4) 0.094(2) Uani 1 1 d . . . . .
H44 H 0.1859 0.6349 0.2211 0.112 Uiso 1 1 calc R . . . .
C45 C 0.1698(5) 0.6156(5) 0.3360(4) 0.0722(16) Uani 1 1 d . . . . .
H45 H 0.0916 0.6699 0.3562 0.087 Uiso 1 1 calc R . . . .
C46 C 0.2276(5) 0.5576(5) 0.3860(3) 0.0651(15) Uani 1 1 d . . . . .
H46 H 0.1897 0.5723 0.4409 0.078 Uiso 1 1 calc R . . . .
C47 C 0.3431(5) 0.4763(4) 0.3560(3) 0.0528(12) Uani 1 1 d . . . . .
H47 H 0.3814 0.4354 0.3911 0.063 Uiso 1 1 calc R . . . .
C48 C 0.5408(4) 0.2272(3) 0.2919(2) 0.0392(10) Uani 1 1 d . . . . .
C49 C 0.4337(5) 0.2108(4) 0.2981(3) 0.0606(14) Uani 1 1 d . . . . .
H49 H 0.3741 0.2588 0.2780 0.073 Uiso 1 1 calc R . . . .
C50 C 0.4156(6) 0.1250(5) 0.3334(4) 0.0752(17) Uani 1 1 d . . . . .
H50 H 0.3449 0.1136 0.3357 0.090 Uiso 1 1 calc R . . . .
C51 C 0.5002(6) 0.0554(5) 0.3654(3) 0.0682(16) Uani 1 1 d . . . . .
H51 H 0.4875 -0.0035 0.3888 0.082 Uiso 1 1 calc R . . . .
C52 C 0.6030(5) 0.0722(4) 0.3630(3) 0.0560(13) Uani 1 1 d . . . . .
H52 H 0.6596 0.0256 0.3860 0.067 Uiso 1 1 calc R . . . .
C53 C 0.6237(5) 0.1585(3) 0.3265(2) 0.0442(10) Uani 1 1 d . . . . .
H53 H 0.6938 0.1701 0.3254 0.053 Uiso 1 1 calc R . . . .
C54 C 0.5913(4) 0.3127(4) 0.1274(2) 0.0460(11) Uani 1 1 d . . . . .
C55 C 0.6077(6) 0.3848(5) 0.0719(3) 0.0634(15) Uani 1 1 d . . . . .
H55 H 0.6091 0.4480 0.0869 0.076 Uiso 1 1 calc R . . . .
C56 C 0.6222(7) 0.3614(6) -0.0077(3) 0.085(2) Uani 1 1 d . . . . .
H56 H 0.6335 0.4097 -0.0456 0.102 Uiso 1 1 calc R . . . .
C57 C 0.6201(7) 0.2705(6) -0.0299(3) 0.084(2) Uani 1 1 d . . . . .
H57 H 0.6302 0.2560 -0.0828 0.101 Uiso 1 1 calc R . . . .
C58 C 0.6031(8) 0.1990(6) 0.0253(4) 0.095(2) Uani 1 1 d . . . . .
H58 H 0.6016 0.1360 0.0099 0.115 Uiso 1 1 calc R . . . .
C59 C 0.5881(6) 0.2205(5) 0.1044(3) 0.0719(17) Uani 1 1 d . . . . .
H59 H 0.5759 0.1721 0.1419 0.086 Uiso 1 1 calc R . . . .
N5 N -0.0610(12) 0.9494(12) 0.3648(8) 0.198(6) Uani 1 1 d . . . . .
C60 C 0.0601(12) 0.8964(9) 0.2138(8) 0.163(4) Uani 1 1 d . . . . .
H60A H 0.0581 0.9588 0.1855 0.245 Uiso 1 1 calc GR . . . .
H60B H 0.0229 0.8595 0.1926 0.245 Uiso 1 1 calc GR . . . .
H60C H 0.1449 0.8508 0.2077 0.245 Uiso 1 1 calc GR . . . .
C61 C -0.0115(12) 0.9282(9) 0.3012(11) 0.131(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 As1 2.4372(5) . ?
Ru1 As2 2.4481(5) . ?
Ru1 S1 2.4680(12) . ?
Ru1 N1 2.087(3) . ?
Ru1 C1 1.846(4) . ?
Ru1 C5 2.069(4) . ?
As1 C24 1.947(4) . ?
As1 C30 1.942(4) . ?
As1 C36 1.940(4) . ?
As2 C42 1.949(4) . ?
As2 C48 1.947(4) . ?
As2 C54 1.950(4) . ?
S1 C2 1.740(5) . ?
O1 C1 1.145(5) . ?
N1 N2 1.388(5) . ?
N1 C3 1.292(5) . ?
N2 C2 1.289(6) . ?
N3 H3 0.8600 . ?
N3 C2 1.375(6) . ?
N3 C16 1.399(6) . ?
N4 C7 1.379(6) . ?
N4 C8 1.381(6) . ?
N4 C22 1.452(6) . ?
C3 H3A 0.9300 . ?
C3 C4 1.432(6) . ?
C4 C5 1.451(5) . ?
C4 C15 1.382(6) . ?
C5 C6 1.390(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.390(6) . ?
C7 C14 1.408(6) . ?
C8 C9 1.390(7) . ?
C8 C13 1.413(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.370(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.366(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.388(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.395(7) . ?
C13 C14 1.435(6) . ?
C14 C15 1.386(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.389(8) . ?
C16 C21 1.343(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.384(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.383(11) . ?
C19 H19 0.9300 . ?
C19 C20 1.299(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.386(8) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.507(8) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.385(6) . ?
C24 C29 1.376(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.375(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.368(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.362(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.391(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.391(6) . ?
C30 C35 1.391(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.388(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.369(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.370(8) . ?
C34 H34 0.9300 . ?
C34 C35 1.383(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.388(6) . ?
C36 C41 1.377(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.373(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.372(8) . ?
C39 H39 0.9300 . ?
C39 C40 1.363(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.389(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.369(6) . ?
C42 C47 1.375(6) . ?
C43 H43 0.9300 . ?
C43 C44 1.386(8) . ?
C44 H44 0.9300 . ?
C44 C45 1.363(8) . ?
C45 H45 0.9300 . ?
C45 C46 1.344(8) . ?
C46 H46 0.9300 . ?
C46 C47 1.380(7) . ?
C47 H47 0.9300 . ?
C48 C49 1.390(7) . ?
C48 C53 1.376(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.359(8) . ?
C50 H50 0.9300 . ?
C50 C51 1.364(8) . ?
C51 H51 0.9300 . ?
C51 C52 1.359(8) . ?
C52 H52 0.9300 . ?
C52 C53 1.385(7) . ?
C53 H53 0.9300 . ?
C54 C55 1.375(7) . ?
C54 C59 1.369(7) . ?
C55 H55 0.9300 . ?
C55 C56 1.406(7) . ?
C56 H56 0.9300 . ?
C56 C57 1.342(9) . ?
C57 H57 0.9300 . ?
C57 C58 1.368(9) . ?
C58 H58 0.9300 . ?
C58 C59 1.390(8) . ?
C59 H59 0.9300 . ?
N5 C61 1.091(16) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C60 C61 1.508(16) . ?

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
As1 Ru1 As2 176.777(17) . . ?
As1 Ru1 S1 90.43(3) . . ?
As2 Ru1 S1 91.45(3) . . ?
N1 Ru1 As1 88.66(10) . . ?
N1 Ru1 As2 94.30(10) . . ?
N1 Ru1 S1 77.57(9) . . ?
C1 Ru1 As1 89.14(13) . . ?
C1 Ru1 As2 87.84(13) . . ?
C1 Ru1 S1 105.53(14) . . ?
C1 Ru1 N1 176.21(15) . . ?
C1 Ru1 C5 97.46(17) . . ?
C5 Ru1 As1 90.17(11) . . ?
C5 Ru1 As2 89.13(11) . . ?
C5 Ru1 S1 157.01(11) . . ?
C5 Ru1 N1 79.47(14) . . ?
C24 As1 Ru1 114.90(12) . . ?
C30 As1 Ru1 116.15(12) . . ?
C30 As1 C24 105.21(17) . . ?
C36 As1 Ru1 117.32(13) . . ?
C36 As1 C24 100.35(16) . . ?
C36 As1 C30 100.67(18) . . ?
C42 As2 Ru1 114.44(12) . . ?
C42 As2 C54 102.53(18) . . ?
C48 As2 Ru1 115.90(13) . . ?
C48 As2 C42 99.23(19) . . ?
C48 As2 C54 102.70(18) . . ?
C54 As2 Ru1 119.26(15) . . ?
C2 S1 Ru1 95.79(16) . . ?
N2 N1 Ru1 127.2(3) . . ?
C3 N1 Ru1 115.8(3) . . ?
C3 N1 N2 117.0(3) . . ?
C2 N2 N1 111.7(3) . . ?
C2 N3 H3 114.7 . . ?
C2 N3 C16 130.7(4) . . ?
C16 N3 H3 114.7 . . ?
C7 N4 C8 109.1(4) . . ?
C7 N4 C22 126.4(4) . . ?
C8 N4 C22 124.4(4) . . ?
O1 C1 Ru1 178.9(5) . . ?
N2 C2 S1 127.8(3) . . ?
N2 C2 N3 118.9(4) . . ?
N3 C2 S1 113.3(4) . . ?
N1 C3 H3A 121.2 . . ?
N1 C3 C4 117.7(4) . . ?
C4 C3 H3A 121.2 . . ?
C3 C4 C5 115.2(4) . . ?
C15 C4 C3 121.9(4) . . ?
C15 C4 C5 122.8(4) . . ?
C4 C5 Ru1 111.6(3) . . ?
C6 C5 Ru1 132.3(3) . . ?
C6 C5 C4 116.0(4) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.0(4) . . ?
C7 C6 H6 119.5 . . ?
N4 C7 C6 129.3(4) . . ?
N4 C7 C14 108.7(4) . . ?
C6 C7 C14 121.9(4) . . ?
N4 C8 C9 130.1(5) . . ?
N4 C8 C13 108.6(4) . . ?
C9 C8 C13 121.4(5) . . ?
C8 C9 H9 121.4 . . ?
C10 C9 C8 117.1(6) . . ?
C10 C9 H9 121.4 . . ?
C9 C10 H10 118.4 . . ?
C11 C10 C9 123.3(6) . . ?
C11 C10 H10 118.4 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.1(6) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.0(6) . . ?
C13 C12 H12 120.5 . . ?
C8 C13 C14 106.6(4) . . ?
C12 C13 C8 119.1(5) . . ?
C12 C13 C14 134.2(5) . . ?
C7 C14 C13 106.9(4) . . ?
C15 C14 C7 118.8(4) . . ?
C15 C14 C13 134.3(4) . . ?
C4 C15 C14 119.5(4) . . ?
C4 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C17 C16 N3 117.7(5) . . ?
C21 C16 N3 124.2(5) . . ?
C21 C16 C17 118.0(5) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.1(7) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.7(7) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.2(7) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 118.9 . . ?
C19 C20 C21 122.3(7) . . ?
C21 C20 H20 118.9 . . ?
C16 C21 C20 120.6(6) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
N4 C22 H22A 109.1 . . ?
N4 C22 H22B 109.1 . . ?
N4 C22 C23 112.5(5) . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 As1 117.6(3) . . ?
C29 C24 As1 124.3(3) . . ?
C29 C24 C25 118.1(4) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.4(4) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.9(4) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.8(4) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.5(5) . . ?
C29 C28 H28 119.7 . . ?
C24 C29 C28 120.3(4) . . ?
C24 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C31 C30 As1 121.1(3) . . ?
C31 C30 C35 118.9(4) . . ?
C35 C30 As1 119.8(3) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0(5) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0(5) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.7(5) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.8(5) . . ?
C35 C34 H34 120.1 . . ?
C30 C35 H35 119.8 . . ?
C34 C35 C30 120.4(5) . . ?
C34 C35 H35 119.8 . . ?
C37 C36 As1 120.0(3) . . ?
C41 C36 As1 121.2(3) . . ?
C41 C36 C37 118.8(4) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.5(5) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 119.9(5) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.7(5) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 120.2 . . ?
C39 C40 C41 119.6(5) . . ?
C41 C40 H40 120.2 . . ?
C36 C41 C40 120.5(4) . . ?
C36 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C43 C42 As2 123.0(3) . . ?
C43 C42 C47 118.3(4) . . ?
C47 C42 As2 118.5(3) . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0(5) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.7(5) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 H45 120.1 . . ?
C46 C45 C44 119.8(5) . . ?
C46 C45 H45 120.1 . . ?
C45 C46 H46 119.9 . . ?
C45 C46 C47 120.1(5) . . ?
C47 C46 H46 119.9 . . ?
C42 C47 C46 121.1(5) . . ?
C42 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
C49 C48 As2 120.8(4) . . ?
C53 C48 As2 120.6(3) . . ?
C53 C48 C49 118.5(4) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 C48 120.5(5) . . ?
C50 C49 H49 119.8 . . ?
C49 C50 H50 119.7 . . ?
C49 C50 C51 120.6(6) . . ?
C51 C50 H50 119.7 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.1(5) . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 119.9 . . ?
C51 C52 C53 120.1(5) . . ?
C53 C52 H52 119.9 . . ?
C48 C53 C52 120.1(5) . . ?
C48 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C55 C54 As2 118.5(4) . . ?
C59 C54 As2 121.8(4) . . ?
C59 C54 C55 119.7(4) . . ?
C54 C55 H55 120.5 . . ?
C54 C55 C56 119.0(6) . . ?
C56 C55 H55 120.5 . . ?
C55 C56 H56 119.5 . . ?
C57 C56 C55 121.0(6) . . ?
C57 C56 H56 119.5 . . ?
C56 C57 H57 120.0 . . ?
C56 C57 C58 120.1(5) . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 120.0 . . ?
C57 C58 C59 120.0(6) . . ?
C59 C58 H58 120.0 . . ?
C54 C59 C58 120.3(6) . . ?
C54 C59 H59 119.9 . . ?
C58 C59 H59 119.9 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C61 C60 H60A 109.5 . . ?
C61 C60 H60B 109.5 . . ?
C61 C60 H60C 109.5 . . ?
N5 C61 C60 178.3(17) . . ?

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
C21 H21 N2 0.93 2.45 2.958(7) 114.7 .
C53 H53 S1 0.93 2.75 3.517(5) 140.7 .

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.304
_oxdiff_exptl_absorpt_empirical_full_min 0.780
