# 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 2020

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1887301'
loop_
_audit_author_name
_audit_author_address
'Kausikisankar Pramanik'
;Jadavpur University
India
;
_audit_update_record             
;
2019-11-30 deposited with the CCDC.	2019-12-13 downloaded from the CCDC.
;
_audit_creation_date             2019-11-08
_audit_creation_method           
;
Olex2 1.3-dev
(compiled 2019.10.31 svn.r3677 for OlexSys, GUI svn.r5830)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C61 H44 Cl N3 O P2 Ru S, C H2 Cl2'
_chemical_formula_sum            'C62 H46 Cl3 N3 O P2 Ru S'
_chemical_formula_weight         1150.44
_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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 '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                   12.4913(5)
_cell_length_b                   13.6943(5)
_cell_length_c                   17.6253(7)
_cell_angle_alpha                74.404(2)
_cell_angle_beta                 83.684(2)
_cell_angle_gamma                67.309(2)
_cell_volume                     2679.13(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    45515
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.525
_cell_measurement_theta_min      1.767
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45515
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_min         1.767
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9891
_reflns_number_total             12246
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker AXS SMART APEX II'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         12246
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0565P)²+1.1654P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1098
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 Cl1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Cl1: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C63) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: C6(0.5) H6A(0.5) H6B(0.5) Cl2(0.5) Cl3(0.5) Cl4(0.5) Cl5(0.5)
 C63(0.5) H63A(0.5) H63B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C63(H63A,H63B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C27(H27), C28(H28),
  C29(H29), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36),
 C37(H37), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C45(H45), C46(H46),
  C47(H47), C48(H48), C49(H49), C51(H51), C52(H52), C53(H53), C54(H54),
 C55(H55), C57(H57), C58(H58), C59(H59), C60(H60), C61(H61)
;
_atom_sites_solution_hydrogens   geom
_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
C1 C 0.3172(2) 0.77052(19) 0.00222(14) 0.0345(5) Uani 1 1 d . . . . .
C2 C 0.2511(3) 0.8608(2) -0.05472(16) 0.0470(7) Uani 1 1 d . . . . .
H2 H 0.178864 0.908195 -0.042289 0.056 Uiso 1 1 calc R U . . .
C3 C 0.2960(3) 0.8776(3) -0.12985(18) 0.0611(9) Uani 1 1 d . . . . .
H3 H 0.253001 0.937188 -0.168669 0.073 Uiso 1 1 calc R U . . .
C4 C 0.4035(3) 0.8080(3) -0.14898(18) 0.0667(9) Uani 1 1 d . . . . .
H4 H 0.431506 0.821981 -0.200263 0.080 Uiso 1 1 calc R U . . .
C5 C 0.4701(3) 0.7183(3) -0.09361(18) 0.0546(7) Uani 1 1 d . . . . .
H5 H 0.542053 0.671147 -0.106764 0.066 Uiso 1 1 calc R U . . .
C62 C 0.4260(2) 0.7007(2) -0.01748(15) 0.0406(6) Uani 1 1 d . . . . .
C7 C 0.36240(19) 0.64517(18) 0.11715(14) 0.0308(5) Uani 1 1 d . . . . .
C8 C 0.3716(2) 0.4798(2) 0.30311(15) 0.0385(6) Uani 1 1 d . . . . .
H8 H 0.303564 0.524048 0.323025 0.046 Uiso 1 1 calc R U . . .
C9 C 0.4418(2) 0.3744(2) 0.35282(15) 0.0398(6) Uani 1 1 d . . . . .
C10 C 0.5549(2) 0.3199(2) 0.33013(17) 0.0508(7) Uani 1 1 d . . . . .
H10 H 0.584868 0.352013 0.283881 0.061 Uiso 1 1 calc R U . . .
C11 C 0.6234(3) 0.2197(2) 0.37448(18) 0.0566(8) Uani 1 1 d . . . . .
H11 H 0.698622 0.185472 0.357651 0.068 Uiso 1 1 calc R U . . .
C12 C 0.5821(3) 0.1686(2) 0.44426(17) 0.0479(7) Uani 1 1 d . . . . .
C13 C 0.6519(3) 0.0646(2) 0.4918(2) 0.0612(8) Uani 1 1 d . . . . .
H13 H 0.727811 0.029818 0.476273 0.073 Uiso 1 1 calc R U . . .
C14 C 0.6100(3) 0.0166(3) 0.5580(2) 0.0659(9) Uani 1 1 d . . . . .
H14 H 0.657408 -0.051179 0.587340 0.079 Uiso 1 1 calc R U . . .
C15 C 0.4958(3) 0.0661(3) 0.58447(17) 0.0591(9) Uani 1 1 d . . . . .
C16 C 0.4492(5) 0.0182(3) 0.6528(2) 0.0817(12) Uani 1 1 d . . . . .
H16 H 0.495457 -0.049023 0.683572 0.098 Uiso 1 1 calc R U . . .
C17 C 0.3385(5) 0.0667(4) 0.6758(2) 0.0944(15) Uani 1 1 d . . . . .
H17 H 0.310144 0.031804 0.721635 0.113 Uiso 1 1 calc R U . . .
C18 C 0.2669(4) 0.1667(4) 0.6327(2) 0.0840(12) Uani 1 1 d . . . . .
H18 H 0.191005 0.198599 0.649348 0.101 Uiso 1 1 calc R U . . .
C19 C 0.3084(3) 0.2202(3) 0.56388(18) 0.0595(8) Uani 1 1 d . . . . .
C20 C 0.2397(3) 0.3239(3) 0.51724(19) 0.0662(9) Uani 1 1 d . . . . .
H20 H 0.163931 0.358363 0.533158 0.079 Uiso 1 1 calc R U . . .
C21 C 0.2806(3) 0.3740(3) 0.45084(18) 0.0546(7) Uani 1 1 d . . . . .
H21 H 0.232423 0.442069 0.422291 0.066 Uiso 1 1 calc R U . . .
C22 C 0.3963(2) 0.3254(2) 0.42292(15) 0.0401(6) Uani 1 1 d . . . . .
C23 C 0.4674(2) 0.2214(2) 0.46850(15) 0.0403(6) Uani 1 1 d . . . . .
C24 C 0.4235(3) 0.1698(2) 0.53913(16) 0.0483(7) Uani 1 1 d . . . . .
C25 C 0.0912(2) 0.6923(2) 0.2766(2) 0.0447(7) Uani 1 1 d . . . . .
C26 C 0.3000(2) 0.9256(2) 0.16758(16) 0.0400(6) Uani 1 1 d . . . . .
C27 C 0.2546(3) 0.9786(2) 0.09270(17) 0.0467(6) Uani 1 1 d . . . . .
H27 H 0.191501 0.968386 0.077469 0.056 Uiso 1 1 calc R U . . .
C28 C 0.3021(3) 1.0466(2) 0.0404(2) 0.0600(8) Uani 1 1 d . . . . .
H28 H 0.271502 1.081253 -0.009844 0.072 Uiso 1 1 calc R U . . .
C29 C 0.3948(3) 1.0627(3) 0.0631(2) 0.0686(10) Uani 1 1 d . . . . .
H29 H 0.426585 1.108654 0.028046 0.082 Uiso 1 1 calc R U . . .
C30 C 0.4401(3) 1.0118(3) 0.1366(3) 0.0685(10) Uani 1 1 d . . . . .
H30 H 0.502918 1.022882 0.151414 0.082 Uiso 1 1 calc R U . . .
C31 C 0.3930(3) 0.9433(2) 0.1896(2) 0.0549(7) Uani 1 1 d . . . . .
H31 H 0.423801 0.909320 0.239925 0.066 Uiso 1 1 calc R U . . .
C32 C 0.1241(2) 0.9339(2) 0.28753(16) 0.0410(6) Uani 1 1 d . . . . .
C33 C 0.0110(3) 0.9411(3) 0.2980(2) 0.0606(8) Uani 1 1 d . . . . .
H33 H -0.014639 0.900284 0.275174 0.073 Uiso 1 1 calc R U . . .
C34 C -0.0654(3) 1.0089(3) 0.3424(3) 0.0790(11) Uani 1 1 d . . . . .
H34 H -0.141673 1.012614 0.349432 0.095 Uiso 1 1 calc R U . . .
C35 C -0.0296(3) 1.0698(3) 0.3756(2) 0.0785(11) Uani 1 1 d . . . . .
H35 H -0.080291 1.113511 0.406595 0.094 Uiso 1 1 calc R U . . .
C36 C 0.0809(3) 1.0661(3) 0.3632(3) 0.0823(12) Uani 1 1 d . . . . .
H36 H 0.105187 1.109207 0.384549 0.099 Uiso 1 1 calc R U . . .
C37 C 0.1576(3) 0.9992(3) 0.3191(2) 0.0663(9) Uani 1 1 d . . . . .
H37 H 0.232790 0.998277 0.310708 0.080 Uiso 1 1 calc R U . . .
C38 C 0.3393(2) 0.7524(2) 0.30946(15) 0.0385(6) Uani 1 1 d . . . . .
C39 C 0.4518(2) 0.6989(2) 0.2865(2) 0.0545(7) Uani 1 1 d . . . . .
H39 H 0.470908 0.710428 0.233226 0.065 Uiso 1 1 calc R U . . .
C40 C 0.5359(3) 0.6291(3) 0.3407(3) 0.0736(11) Uani 1 1 d . . . . .
H40 H 0.611321 0.594671 0.324268 0.088 Uiso 1 1 calc R U . . .
C41 C 0.5074(4) 0.6107(3) 0.4191(3) 0.0809(13) Uani 1 1 d . . . . .
H41 H 0.563966 0.563708 0.456232 0.097 Uiso 1 1 calc R U . . .
C42 C 0.3972(4) 0.6607(3) 0.4430(2) 0.0766(11) Uani 1 1 d . . . . .
H42 H 0.378584 0.647371 0.496420 0.092 Uiso 1 1 calc R U . . .
C43 C 0.3118(3) 0.7317(3) 0.38830(18) 0.0571(8) Uani 1 1 d . . . . .
H43 H 0.236205 0.765078 0.405034 0.068 Uiso 1 1 calc R U . . .
C44 C 0.1012(2) 0.6700(2) 0.01174(15) 0.0374(5) Uani 1 1 d . . . . .
C45 C 0.0148(3) 0.7566(3) -0.03442(18) 0.0555(8) Uani 1 1 d . . . . .
H45 H -0.052666 0.795238 -0.010541 0.067 Uiso 1 1 calc R U . . .
C46 C 0.0269(3) 0.7863(3) -0.1145(2) 0.0684(9) Uani 1 1 d . . . . .
H46 H -0.032480 0.844229 -0.144400 0.082 Uiso 1 1 calc R U . . .
C47 C 0.1268(3) 0.7307(3) -0.15130(19) 0.0648(9) Uani 1 1 d . . . . .
H47 H 0.134251 0.750148 -0.205816 0.078 Uiso 1 1 calc R U . . .
C48 C 0.2151(3) 0.6462(3) -0.10637(18) 0.0571(8) Uani 1 1 d . . . . .
H48 H 0.282934 0.608971 -0.130580 0.068 Uiso 1 1 calc R U . . .
C49 C 0.2033(2) 0.6168(2) -0.02593(16) 0.0440(6) Uani 1 1 d . . . . .
H49 H 0.264115 0.560717 0.003912 0.053 Uiso 1 1 calc R U . . .
C50 C 0.1477(2) 0.4879(2) 0.15085(16) 0.0395(6) Uani 1 1 d . . . . .
C51 C 0.1650(3) 0.4202(2) 0.1009(2) 0.0577(8) Uani 1 1 d . . . . .
H51 H 0.147954 0.450607 0.047666 0.069 Uiso 1 1 calc R U . . .
C52 C 0.2074(3) 0.3079(3) 0.1296(3) 0.0754(11) Uani 1 1 d . . . . .
H52 H 0.218692 0.263324 0.095527 0.090 Uiso 1 1 calc R U . . .
C53 C 0.2327(4) 0.2623(3) 0.2076(3) 0.0779(11) Uani 1 1 d . . . . .
H53 H 0.262020 0.186787 0.226493 0.093 Uiso 1 1 calc R U . . .
C54 C 0.2151(4) 0.3271(3) 0.2575(2) 0.0768(11) Uani 1 1 d . . . . .
H54 H 0.231204 0.296056 0.310813 0.092 Uiso 1 1 calc R U . . .
C55 C 0.1732(3) 0.4398(2) 0.22914(19) 0.0575(8) Uani 1 1 d . . . . .
H55 H 0.162099 0.483517 0.263772 0.069 Uiso 1 1 calc R U . . .
C56 C -0.0699(2) 0.6640(2) 0.13151(16) 0.0402(6) Uani 1 1 d . . . . .
C57 C -0.1429(2) 0.7366(3) 0.17259(19) 0.0531(7) Uani 1 1 d . . . . .
H57 H -0.112867 0.771742 0.197985 0.064 Uiso 1 1 calc R U . . .
C58 C -0.2613(3) 0.7578(3) 0.1765(2) 0.0702(10) Uani 1 1 d . . . . .
H58 H -0.309687 0.806374 0.205096 0.084 Uiso 1 1 calc R U . . .
C59 C -0.3069(3) 0.7085(3) 0.1390(2) 0.0678(10) Uani 1 1 d . . . . .
H59 H -0.386466 0.724938 0.140364 0.081 Uiso 1 1 calc R U . . .
C60 C -0.2355(3) 0.6347(4) 0.0994(2) 0.0792(12) Uani 1 1 d . . . . .
H60 H -0.266269 0.599719 0.074380 0.095 Uiso 1 1 calc R U . . .
C61 C -0.1174(3) 0.6116(3) 0.0963(2) 0.0699(10) Uani 1 1 d . . . . .
H61 H -0.069194 0.559833 0.070076 0.084 Uiso 1 1 calc R U . . .
Cl1 Cl 0.00664(7) 0.89856(6) 0.11723(5) 0.0603(2) Uani 1 1 d . . . . .
N1 N 0.28389(17) 0.73844(15) 0.07939(11) 0.0326(4) Uani 1 1 d . . . . .
N2 N 0.32923(17) 0.60805(15) 0.18994(12) 0.0336(4) Uani 1 1 d . . . . .
N3 N 0.40338(17) 0.51147(16) 0.23219(12) 0.0358(4) Uani 1 1 d . . . . .
O1 O 0.0574(2) 0.6672(2) 0.32815(16) 0.0685(6) Uani 1 1 d . . . . .
P1 P 0.23029(5) 0.83943(5) 0.23460(4) 0.03183(14) Uani 1 1 d . . . . .
P2 P 0.08563(5) 0.63737(5) 0.11870(4) 0.03189(14) Uani 1 1 d . . . . .
Ru1 Ru 0.16171(2) 0.73490(2) 0.17818(2) 0.02834(7) Uani 1 1 d . . . . .
S1 S 0.48687(5) 0.59028(5) 0.06358(4) 0.04173(16) Uani 1 1 d . . . . .
C6 C 0.8926(12) 0.4920(11) 0.3450(11) 0.135(6) Uani 0.5 1 d . . P A 2
H6A H 0.934661 0.509885 0.297073 0.162 Uiso 0.5 1 calc R U P A 2
H6B H 0.843510 0.557427 0.361552 0.162 Uiso 0.5 1 calc R U P A 2
Cl2 Cl 0.9764(5) 0.3947(7) 0.4162(5) 0.261(3) Uani 0.5 1 d . . P A 2
Cl3 Cl 0.7990(3) 0.3828(3) 0.3394(3) 0.1657(17) Uani 0.5 1 d . . P A 2
Cl4 Cl 0.8768(7) 0.4172(7) 0.3033(4) 0.249(3) Uani 0.5 1 d . . P B 1
Cl5 Cl 0.9310(9) 0.3281(10) 0.4682(4) 0.340(6) Uani 0.5 1 d . . P B 1
C63 C 0.895(3) 0.430(2) 0.3759(18) 0.224(11) Uani 0.5 1 d . U P B 1
H63A H 0.825541 0.488889 0.386448 0.269 Uiso 0.5 1 calc R U P B 1
H63B H 0.956438 0.459541 0.366502 0.269 Uiso 0.5 1 calc R U P B 1


_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 1.395(4) . ?
C1 C62 1.397(4) . ?
C1 N1 1.383(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.376(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(5) . ?
C5 H5 0.9300 . ?
C5 C62 1.389(4) . ?
C62 S1 1.760(3) . ?
C7 N1 1.325(3) . ?
C7 N2 1.331(3) . ?
C7 S1 1.741(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.460(3) . ?
C8 N3 1.281(3) . ?
C9 C10 1.391(4) . ?
C9 C22 1.412(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.375(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.395(4) . ?
C12 C13 1.432(4) . ?
C12 C23 1.410(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.336(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.411(5) . ?
C15 C16 1.392(5) . ?
C15 C24 1.425(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.353(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.378(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.397(4) . ?
C19 C20 1.420(5) . ?
C19 C24 1.412(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.345(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.432(4) . ?
C22 C23 1.424(4) . ?
C23 C24 1.423(4) . ?
C25 O1 0.990(4) . ?
C25 Ru1 1.909(4) . ?
C26 C27 1.386(4) . ?
C26 C31 1.388(4) . ?
C26 P1 1.833(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.382(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.377(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.363(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.390(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.373(4) . ?
C32 C37 1.377(4) . ?
C32 P1 1.831(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.388(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.359(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.358(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.378(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.384(4) . ?
C38 C43 1.374(4) . ?
C38 P1 1.821(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.371(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.370(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.358(6) . ?
C42 H42 0.9300 . ?
C42 C43 1.392(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.386(4) . ?
C44 C49 1.398(4) . ?
C44 P2 1.824(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.368(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.382(5) . ?
C47 H47 0.9300 . ?
C47 C48 1.377(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.373(4) . ?
C49 H49 0.9300 . ?
C50 C51 1.386(4) . ?
C50 C55 1.373(4) . ?
C50 P2 1.834(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.383(5) . ?
C52 H52 0.9300 . ?
C52 C53 1.365(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.355(5) . ?
C54 H54 0.9300 . ?
C54 C55 1.387(4) . ?
C55 H55 0.9300 . ?
C56 C57 1.373(4) . ?
C56 C61 1.379(4) . ?
C56 P2 1.833(3) . ?
C57 H57 0.9300 . ?
C57 C58 1.391(4) . ?
C58 H58 0.9300 . ?
C58 C59 1.355(5) . ?
C59 H59 0.9300 . ?
C59 C60 1.360(5) . ?
C60 H60 0.9300 . ?
C60 C61 1.383(4) . ?
C61 H61 0.9300 . ?
Cl1 Ru1 2.3965(7) . ?
N1 Ru1 2.189(2) . ?
N2 N3 1.356(3) . ?
N2 Ru1 2.1299(19) . ?
P1 Ru1 2.3814(6) . ?
P2 Ru1 2.3952(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 Cl2 1.661(19) . ?
C6 Cl3 2.251(15) . ?
Cl4 C63 1.39(3) . ?
Cl5 C63 1.81(3) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C62 120.1(2) . . ?
N1 C1 C2 125.9(2) . . ?
N1 C1 C62 113.9(2) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 C1 118.0(3) . . ?
C3 C2 H2 121.0 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.5(3) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.4(3) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 121.2 . . ?
C4 C5 C62 117.6(3) . . ?
C62 C5 H5 121.2 . . ?
C1 C62 S1 110.68(18) . . ?
C5 C62 C1 121.3(3) . . ?
C5 C62 S1 127.9(2) . . ?
N1 C7 N2 112.9(2) . . ?
N1 C7 S1 115.90(17) . . ?
N2 C7 S1 131.20(18) . . ?
C9 C8 H8 119.9 . . ?
N3 C8 H8 119.9 . . ?
N3 C8 C9 120.3(2) . . ?
C10 C9 C8 119.6(2) . . ?
C10 C9 C22 119.2(2) . . ?
C22 C9 C8 121.2(2) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.5(3) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.2(3) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C13 122.3(3) . . ?
C11 C12 C23 118.6(2) . . ?
C23 C12 C13 119.1(3) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.2(3) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 119.1 . . ?
C13 C14 C15 121.7(3) . . ?
C15 C14 H14 119.1 . . ?
C14 C15 C24 118.9(3) . . ?
C16 C15 C14 123.2(3) . . ?
C16 C15 C24 117.9(4) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 C15 121.9(4) . . ?
C17 C16 H16 119.1 . . ?
C16 C17 H17 119.4 . . ?
C16 C17 C18 121.2(4) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(4) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 122.9(4) . . ?
C18 C19 C24 119.1(3) . . ?
C24 C19 C20 118.0(3) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 C19 122.2(3) . . ?
C21 C20 H20 118.9 . . ?
C20 C21 H21 119.1 . . ?
C20 C21 C22 121.7(3) . . ?
C22 C21 H21 119.1 . . ?
C9 C22 C21 123.5(2) . . ?
C9 C22 C23 119.1(2) . . ?
C23 C22 C21 117.4(2) . . ?
C12 C23 C22 120.4(2) . . ?
C12 C23 C24 119.3(2) . . ?
C24 C23 C22 120.3(3) . . ?
C19 C24 C15 119.9(3) . . ?
C19 C24 C23 120.4(3) . . ?
C23 C24 C15 119.7(3) . . ?
O1 C25 Ru1 177.6(3) . . ?
C27 C26 C31 118.8(3) . . ?
C27 C26 P1 118.3(2) . . ?
C31 C26 P1 122.9(2) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.7(3) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.8(3) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.3(3) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.4(3) . . ?
C31 C30 H30 119.8 . . ?
C26 C31 C30 120.0(3) . . ?
C26 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C33 C32 C37 118.1(3) . . ?
C33 C32 P1 122.1(2) . . ?
C37 C32 P1 119.8(2) . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.6(3) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.5(3) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 120.3 . . ?
C36 C35 C34 119.3(3) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 H36 119.6 . . ?
C35 C36 C37 120.7(3) . . ?
C37 C36 H36 119.6 . . ?
C32 C37 C36 120.7(3) . . ?
C32 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C39 C38 P1 119.4(2) . . ?
C43 C38 C39 118.5(3) . . ?
C43 C38 P1 122.0(2) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 C38 121.5(3) . . ?
C40 C39 H39 119.2 . . ?
C39 C40 H40 120.4 . . ?
C41 C40 C39 119.3(4) . . ?
C41 C40 H40 120.4 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.3(3) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 120.5(4) . . ?
C43 C42 H42 119.7 . . ?
C38 C43 C42 119.8(3) . . ?
C38 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C45 C44 C49 117.7(3) . . ?
C45 C44 P2 120.0(2) . . ?
C49 C44 P2 122.0(2) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 C44 121.2(3) . . ?
C46 C45 H45 119.4 . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.5(3) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 120.3 . . ?
C48 C47 C46 119.3(3) . . ?
C48 C47 H47 120.3 . . ?
C47 C48 H48 119.9 . . ?
C49 C48 C47 120.2(3) . . ?
C49 C48 H48 119.9 . . ?
C44 C49 H49 119.5 . . ?
C48 C49 C44 121.0(3) . . ?
C48 C49 H49 119.5 . . ?
C51 C50 P2 123.4(2) . . ?
C55 C50 C51 117.9(3) . . ?
C55 C50 P2 118.6(2) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 C50 120.6(3) . . ?
C52 C51 H51 119.7 . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.3(3) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.0(3) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.0(4) . . ?
C55 C54 H54 120.0 . . ?
C50 C55 C54 121.2(3) . . ?
C50 C55 H55 119.4 . . ?
C54 C55 H55 119.4 . . ?
C57 C56 C61 117.9(3) . . ?
C57 C56 P2 123.2(2) . . ?
C61 C56 P2 118.8(2) . . ?
C56 C57 H57 119.8 . . ?
C56 C57 C58 120.5(3) . . ?
C58 C57 H57 119.8 . . ?
C57 C58 H58 119.7 . . ?
C59 C58 C57 120.6(3) . . ?
C59 C58 H58 119.7 . . ?
C58 C59 H59 120.2 . . ?
C58 C59 C60 119.6(3) . . ?
C60 C59 H59 120.2 . . ?
C59 C60 H60 119.9 . . ?
C59 C60 C61 120.2(3) . . ?
C61 C60 H60 119.9 . . ?
C56 C61 C60 121.1(3) . . ?
C56 C61 H61 119.4 . . ?
C60 C61 H61 119.4 . . ?
C1 N1 Ru1 155.79(16) . . ?
C7 N1 C1 111.4(2) . . ?
C7 N1 Ru1 91.44(14) . . ?
C7 N2 N3 116.76(19) . . ?
C7 N2 Ru1 93.89(14) . . ?
N3 N2 Ru1 148.89(16) . . ?
C8 N3 N2 115.5(2) . . ?
C26 P1 Ru1 116.89(9) . . ?
C32 P1 C26 102.97(12) . . ?
C32 P1 Ru1 117.08(9) . . ?
C38 P1 C26 104.08(12) . . ?
C38 P1 C32 102.46(12) . . ?
C38 P1 Ru1 111.59(8) . . ?
C44 P2 C50 105.51(12) . . ?
C44 P2 C56 102.06(12) . . ?
C44 P2 Ru1 112.29(8) . . ?
C50 P2 Ru1 116.79(8) . . ?
C56 P2 C50 101.20(12) . . ?
C56 P2 Ru1 117.19(9) . . ?
C25 Ru1 Cl1 100.61(8) . . ?
C25 Ru1 N1 163.16(9) . . ?
C25 Ru1 N2 101.57(10) . . ?
C25 Ru1 P1 89.55(8) . . ?
C25 Ru1 P2 90.92(8) . . ?
N1 Ru1 Cl1 96.20(5) . . ?
N1 Ru1 P1 91.65(5) . . ?
N1 Ru1 P2 88.65(5) . . ?
N2 Ru1 Cl1 157.83(6) . . ?
N2 Ru1 N1 61.63(7) . . ?
N2 Ru1 P1 90.48(6) . . ?
N2 Ru1 P2 91.97(6) . . ?
P1 Ru1 Cl1 89.76(3) . . ?
P1 Ru1 P2 177.36(2) . . ?
P2 Ru1 Cl1 87.61(3) . . ?
C7 S1 C62 88.07(12) . . ?
H6A C6 H6B 110.9 . . ?
Cl2 C6 H6A 113.6 . . ?
Cl2 C6 H6B 113.6 . . ?
Cl2 C6 Cl3 90.0(6) . . ?
Cl3 C6 H6A 113.6 . . ?
Cl3 C6 H6B 113.6 . . ?
Cl4 C63 Cl5 128(2) . . ?
Cl4 C63 H63A 105.4 . . ?
Cl4 C63 H63B 105.4 . . ?
Cl5 C63 H63A 105.4 . . ?
Cl5 C63 H63B 105.4 . . ?
H63A C63 H63B 106.0 . . ?

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
C1 C2 C3 C4 -0.3(5) . . . . ?
C1 C62 S1 C7 0.39(19) . . . . ?
C2 C1 C62 C5 -0.8(4) . . . . ?
C2 C1 C62 S1 -176.9(2) . . . . ?
C2 C1 N1 C7 175.6(2) . . . . ?
C2 C1 N1 Ru1 16.2(6) . . . . ?
C2 C3 C4 C5 0.4(5) . . . . ?
C3 C4 C5 C62 -0.7(5) . . . . ?
C4 C5 C62 C1 0.9(4) . . . . ?
C4 C5 C62 S1 176.3(2) . . . . ?
C5 C62 S1 C7 -175.4(3) . . . . ?
C62 C1 C2 C3 0.5(4) . . . . ?
C62 C1 N1 C7 -2.1(3) . . . . ?
C62 C1 N1 Ru1 -161.4(3) . . . . ?
C7 N2 N3 C8 177.3(2) . . . . ?
C8 C9 C10 C11 -178.9(3) . . . . ?
C8 C9 C22 C21 -0.5(4) . . . . ?
C8 C9 C22 C23 178.6(2) . . . . ?
C9 C8 N3 N2 176.9(2) . . . . ?
C9 C10 C11 C12 0.0(5) . . . . ?
C9 C22 C23 C12 0.5(4) . . . . ?
C9 C22 C23 C24 -179.6(2) . . . . ?
C10 C9 C22 C21 -179.2(3) . . . . ?
C10 C9 C22 C23 0.0(4) . . . . ?
C10 C11 C12 C13 -179.6(3) . . . . ?
C10 C11 C12 C23 0.5(5) . . . . ?
C11 C12 C13 C14 -179.3(3) . . . . ?
C11 C12 C23 C22 -0.7(4) . . . . ?
C11 C12 C23 C24 179.4(3) . . . . ?
C12 C13 C14 C15 -0.5(5) . . . . ?
C12 C23 C24 C15 0.3(4) . . . . ?
C12 C23 C24 C19 -178.8(3) . . . . ?
C13 C12 C23 C22 179.3(3) . . . . ?
C13 C12 C23 C24 -0.6(4) . . . . ?
C13 C14 C15 C16 179.6(3) . . . . ?
C13 C14 C15 C24 0.2(5) . . . . ?
C14 C15 C16 C17 -178.5(4) . . . . ?
C14 C15 C24 C19 179.1(3) . . . . ?
C14 C15 C24 C23 -0.1(4) . . . . ?
C15 C16 C17 C18 -0.6(7) . . . . ?
C16 C15 C24 C19 -0.4(4) . . . . ?
C16 C15 C24 C23 -179.6(3) . . . . ?
C16 C17 C18 C19 -0.2(7) . . . . ?
C17 C18 C19 C20 -179.2(4) . . . . ?
C17 C18 C19 C24 0.6(6) . . . . ?
C18 C19 C20 C21 -179.5(4) . . . . ?
C18 C19 C24 C15 -0.3(5) . . . . ?
C18 C19 C24 C23 178.8(3) . . . . ?
C19 C20 C21 C22 0.2(5) . . . . ?
C20 C19 C24 C15 179.5(3) . . . . ?
C20 C19 C24 C23 -1.3(4) . . . . ?
C20 C21 C22 C9 178.9(3) . . . . ?
C20 C21 C22 C23 -0.3(5) . . . . ?
C21 C22 C23 C12 179.7(3) . . . . ?
C21 C22 C23 C24 -0.4(4) . . . . ?
C22 C9 C10 C11 -0.2(5) . . . . ?
C22 C23 C24 C15 -179.6(2) . . . . ?
C22 C23 C24 C19 1.2(4) . . . . ?
C23 C12 C13 C14 0.7(5) . . . . ?
C24 C15 C16 C17 0.9(5) . . . . ?
C24 C19 C20 C21 0.7(5) . . . . ?
C26 C27 C28 C29 -0.6(4) . . . . ?
C27 C26 C31 C30 -1.0(4) . . . . ?
C27 C26 P1 C32 -91.7(2) . . . . ?
C27 C26 P1 C38 161.6(2) . . . . ?
C27 C26 P1 Ru1 38.1(2) . . . . ?
C27 C28 C29 C30 0.2(5) . . . . ?
C28 C29 C30 C31 -0.3(5) . . . . ?
C29 C30 C31 C26 0.7(5) . . . . ?
C31 C26 C27 C28 1.0(4) . . . . ?
C31 C26 P1 C32 85.6(2) . . . . ?
C31 C26 P1 C38 -21.0(3) . . . . ?
C31 C26 P1 Ru1 -144.6(2) . . . . ?
C32 C33 C34 C35 0.5(6) . . . . ?
C33 C32 C37 C36 3.0(5) . . . . ?
C33 C32 P1 C26 132.8(3) . . . . ?
C33 C32 P1 C38 -119.3(3) . . . . ?
C33 C32 P1 Ru1 3.1(3) . . . . ?
C33 C34 C35 C36 1.9(7) . . . . ?
C34 C35 C36 C37 -1.8(7) . . . . ?
C35 C36 C37 C32 -0.7(7) . . . . ?
C37 C32 C33 C34 -2.9(5) . . . . ?
C37 C32 P1 C26 -48.1(3) . . . . ?
C37 C32 P1 C38 59.8(3) . . . . ?
C37 C32 P1 Ru1 -177.8(2) . . . . ?
C38 C39 C40 C41 1.0(5) . . . . ?
C39 C38 C43 C42 1.9(4) . . . . ?
C39 C38 P1 C26 -48.7(2) . . . . ?
C39 C38 P1 C32 -155.7(2) . . . . ?
C39 C38 P1 Ru1 78.2(2) . . . . ?
C39 C40 C41 C42 0.2(6) . . . . ?
C40 C41 C42 C43 -0.4(6) . . . . ?
C41 C42 C43 C38 -0.7(5) . . . . ?
C43 C38 C39 C40 -2.1(4) . . . . ?
C43 C38 P1 C26 136.2(2) . . . . ?
C43 C38 P1 C32 29.2(3) . . . . ?
C43 C38 P1 Ru1 -96.9(2) . . . . ?
C44 C45 C46 C47 -0.6(5) . . . . ?
C45 C44 C49 C48 -3.0(4) . . . . ?
C45 C44 P2 C50 142.7(2) . . . . ?
C45 C44 P2 C56 37.3(3) . . . . ?
C45 C44 P2 Ru1 -89.0(2) . . . . ?
C45 C46 C47 C48 -1.2(6) . . . . ?
C46 C47 C48 C49 0.8(5) . . . . ?
C47 C48 C49 C44 1.4(5) . . . . ?
C49 C44 C45 C46 2.6(5) . . . . ?
C49 C44 P2 C50 -43.5(2) . . . . ?
C49 C44 P2 C56 -148.9(2) . . . . ?
C49 C44 P2 Ru1 84.7(2) . . . . ?
C50 C51 C52 C53 0.0(6) . . . . ?
C51 C50 C55 C54 0.1(5) . . . . ?
C51 C50 P2 C44 -18.5(3) . . . . ?
C51 C50 P2 C56 87.5(3) . . . . ?
C51 C50 P2 Ru1 -144.1(2) . . . . ?
C51 C52 C53 C54 0.7(6) . . . . ?
C52 C53 C54 C55 -1.0(6) . . . . ?
C53 C54 C55 C50 0.6(6) . . . . ?
C55 C50 C51 C52 -0.5(5) . . . . ?
C55 C50 P2 C44 164.9(2) . . . . ?
C55 C50 P2 C56 -89.1(2) . . . . ?
C55 C50 P2 Ru1 39.3(3) . . . . ?
C56 C57 C58 C59 -0.9(6) . . . . ?
C57 C56 C61 C60 2.7(5) . . . . ?
C57 C56 P2 C44 -122.7(3) . . . . ?
C57 C56 P2 C50 128.6(3) . . . . ?
C57 C56 P2 Ru1 0.4(3) . . . . ?
C57 C58 C59 C60 2.2(6) . . . . ?
C58 C59 C60 C61 -1.1(7) . . . . ?
C59 C60 C61 C56 -1.4(7) . . . . ?
C61 C56 C57 C58 -1.6(5) . . . . ?
C61 C56 P2 C44 55.2(3) . . . . ?
C61 C56 P2 C50 -53.5(3) . . . . ?
C61 C56 P2 Ru1 178.3(2) . . . . ?
N1 C1 C2 C3 -177.0(3) . . . . ?
N1 C1 C62 C5 177.0(2) . . . . ?
N1 C1 C62 S1 0.8(3) . . . . ?
N1 C7 N2 N3 178.5(2) . . . . ?
N1 C7 N2 Ru1 4.0(2) . . . . ?
N1 C7 S1 C62 -1.64(19) . . . . ?
N2 C7 N1 C1 -175.6(2) . . . . ?
N2 C7 N1 Ru1 -3.9(2) . . . . ?
N2 C7 S1 C62 175.9(2) . . . . ?
N3 C8 C9 C10 14.5(4) . . . . ?
N3 C8 C9 C22 -164.1(3) . . . . ?
P1 C26 C27 C28 178.5(2) . . . . ?
P1 C26 C31 C30 -178.4(2) . . . . ?
P1 C32 C33 C34 176.2(3) . . . . ?
P1 C32 C37 C36 -176.1(3) . . . . ?
P1 C38 C39 C40 -177.4(3) . . . . ?
P1 C38 C43 C42 177.1(2) . . . . ?
P2 C44 C45 C46 176.6(3) . . . . ?
P2 C44 C49 C48 -176.9(2) . . . . ?
P2 C50 C51 C52 -177.1(3) . . . . ?
P2 C50 C55 C54 176.9(3) . . . . ?
P2 C56 C57 C58 176.4(3) . . . . ?
P2 C56 C61 C60 -175.3(3) . . . . ?
Ru1 N2 N3 C8 -13.4(4) . . . . ?
S1 C7 N1 C1 2.4(3) . . . . ?
S1 C7 N1 Ru1 174.11(13) . . . . ?
S1 C7 N2 N3 0.9(3) . . . . ?
S1 C7 N2 Ru1 -173.60(18) . . . . ?

_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_3a
_database_code_depnum_ccdc_archive 'CCDC 1908528'
loop_
_audit_author_name
_audit_author_address
'Kausikisankar Pramanik'
;Jadavpur University
India
;
_audit_update_record             
;
2019-11-30 deposited with the CCDC.	2019-12-13 downloaded from the CCDC.
;
_audit_creation_date             2019-11-08
_audit_creation_method           
;
Olex2 1.3-dev
(compiled 2019.10.31 svn.r3677 for OlexSys, GUI svn.r5830)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1.5(C H2 Cl2), C61 H43 N3 O P2 Ru S'
_chemical_formula_sum            'C62.50 H46 Cl3 N3 O P2 Ru S'
_chemical_formula_weight         1156.44
_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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 '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                   9.8421(7)
_cell_length_b                   11.9671(8)
_cell_length_c                   24.6276(18)
_cell_angle_alpha                77.378(3)
_cell_angle_beta                 78.715(3)
_cell_angle_gamma                66.813(3)
_cell_volume                     2582.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1870
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.000
_cell_measurement_theta_min      0.854
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1182
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.0935
_diffrn_reflns_Laue_measured_fraction_full 0.937
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            31382
_diffrn_reflns_point_group_measured_fraction_full 0.937
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         0.854
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6690
_reflns_number_total             9532
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker AXS SMART APEX II'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.261
_refine_diff_density_min         -1.229
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         9532
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1291
_refine_ls_R_factor_gt           0.0817
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0807P)²+5.4185P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1502
_refine_ls_wR_factor_ref         0.1766
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl2-C63 \\sim Cl2-C63_$1
 with sigma of 0.0001
3. Uiso/Uaniso restraints and constraints
Cl2 \\sim Cl4: within 2A with sigma of 0.0001 and sigma for terminal atoms of
0.002 within 2A
Uanis(C63) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.0002
4. Rigid body (RIGU) restrains
 Cl2, C63
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cl2, C63, Cl4
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
5. Others
 Fixed Sof: Cl2(0.5) C63(0.5) H63A(0.5) H63B(0.5) Cl4(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C63(H63A,H63B), C62(H62A,H62B)
6.b Aromatic/amide H refined with riding coordinates:
 C33(H33), C51(H51), C31(H31), C49(H49), C57(H57), C14(H14), C27(H27),
 C61(H61), C20(H20), C13(H13), C37(H37), C34(H34), C2(H2), C29(H29), C52(H52),
 C30(H30), C45(H45), C5(H5), C8(H8), C16(H16), C55(H55), C58(H58), C11(H11),
 C53(H53), C28(H28), C59(H59), C43(H43), C39(H39), C60(H60), C18(H18), C54(H54),
  C46(H46), C10(H10), C3(H3), C35(H35), C17(H17), C36(H36), C41(H41), C42(H42),
 C40(H40), C47(H47), C48(H48), C4(H4)
;
_atom_sites_solution_hydrogens   geom
_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
Cl2 Cl 0.5533(10) 0.1201(9) -0.00426(15) 0.175(4) Uani 0.5 1 d D . P A -2
C63 C 0.4467(3) 0.01340(18) 0.0392(4) 0.140(8) Uani 0.5 1 d D U P A -2
H63A H 0.491961 -0.033577 0.072782 0.168 Uiso 0.5 1 calc R U P A -2
H63B H 0.342387 0.060513 0.049478 0.168 Uiso 0.5 1 calc R U P A -2
Ru1 Ru 0.38339(4) 0.38170(4) 0.25377(2) 0.02608(15) Uani 1 1 d . . . B -1
P1 P 0.48068(14) 0.26565(13) 0.17662(6) 0.0291(3) Uani 1 1 d . . . B -1
P2 P 0.27675(13) 0.49187(13) 0.33228(6) 0.0294(3) Uani 1 1 d . . . B -1
S1 S 0.82815(16) 0.22180(16) 0.32499(8) 0.0525(4) Uani 1 1 d . . . B -1
Cl1 Cl -0.1019(4) 0.2418(3) 0.52273(15) 0.1432(14) Uani 1 1 d . . . . .
Cl3 Cl 0.1084(4) 0.0919(3) 0.44218(15) 0.1368(12) Uani 1 1 d . . . . .
N1 N 0.5697(5) 0.2592(4) 0.29735(19) 0.0353(11) Uani 1 1 d . . . B -1
N2 N 0.6670(5) 0.4157(4) 0.2584(2) 0.0412(12) Uani 1 1 d . . . B -1
N3 N 0.5344(5) 0.4700(4) 0.23419(19) 0.0335(10) Uani 1 1 d . . . B -1
O1 O 0.1760(5) 0.2473(4) 0.30274(19) 0.0592(13) Uani 1 1 d . . . B -1
C56 C 0.0786(5) 0.5230(5) 0.3582(2) 0.0324(12) Uani 1 1 d . . . B -1
C24 C 0.0333(6) 0.7057(5) 0.1277(2) 0.0370(13) Uani 1 1 d . . . B -1
C33 C 0.7499(6) 0.0981(6) 0.2081(2) 0.0408(14) Uani 1 1 d . . . B -1
H33 H 0.770168 0.168741 0.205771 0.040(16) Uiso 1 1 calc R . . B -1
C50 C 0.2876(6) 0.6439(5) 0.3251(2) 0.0359(13) Uani 1 1 d . . . B -1
C26 C 0.5852(6) 0.3205(5) 0.1132(2) 0.0321(12) Uani 1 1 d . . . B -1
C32 C 0.6141(6) 0.1088(5) 0.1953(2) 0.0333(12) Uani 1 1 d . . . B -1
C44 C 0.3638(6) 0.4040(5) 0.3956(2) 0.0362(13) Uani 1 1 d . . . B -1
C51 C 0.4247(6) 0.6556(6) 0.3206(3) 0.0423(14) Uani 1 1 d . . . B -1
H51 H 0.511059 0.585482 0.321445 0.041(16) Uiso 1 1 calc R . . B -1
C22 C 0.2580(6) 0.6381(5) 0.1760(2) 0.0334(12) Uani 1 1 d . . . B -1
C31 C 0.6911(7) 0.2375(6) 0.0806(3) 0.0522(17) Uani 1 1 d . . . B -1
H31 H 0.713723 0.153451 0.091954 0.042(17) Uiso 1 1 calc R . . B -1
C21 C 0.2380(5) 0.5217(5) 0.2008(2) 0.0301(12) Uani 1 1 d . . . B -1
C25 C 0.2529(6) 0.2994(5) 0.2816(2) 0.0363(13) Uani 1 1 d . . . B -1
C1 C 0.6132(6) 0.1450(5) 0.3312(2) 0.0340(13) Uani 1 1 d . . . B -1
C38 C 0.3338(6) 0.2480(5) 0.1473(2) 0.0356(13) Uani 1 1 d . . . B -1
C49 C 0.4437(7) 0.4403(7) 0.4242(3) 0.0545(17) Uani 1 1 d . . . B -1
H49 H 0.450398 0.517528 0.412737 0.052(19) Uiso 1 1 calc R . . B -1
C7 C 0.6721(6) 0.3103(5) 0.2895(3) 0.0374(13) Uani 1 1 d . . . B -1
C57 C -0.0175(6) 0.5265(6) 0.3235(3) 0.0487(16) Uani 1 1 d . . . B -1
H57 H 0.017960 0.512282 0.286841 0.058 Uiso 1 1 calc R U . B -1
C14 C -0.0525(8) 0.9102(6) 0.0716(3) 0.0558(18) Uani 1 1 d . . . B -1
H14 H -0.119185 0.969499 0.048350 0.047(17) Uiso 1 1 calc R . . B -1
C23 C 0.1530(6) 0.7301(5) 0.1416(2) 0.0355(13) Uani 1 1 d . . . B -1
C9 C 0.3814(6) 0.6657(5) 0.1826(2) 0.0376(13) Uani 1 1 d . . . B -1
C15 C -0.0686(7) 0.7953(6) 0.0921(3) 0.0478(16) Uani 1 1 d . . . B -1
C12 C 0.1635(7) 0.8465(5) 0.1199(3) 0.0424(14) Uani 1 1 d . . . B -1
C27 C 0.5538(7) 0.4438(6) 0.0948(2) 0.0433(15) Uani 1 1 d . . . B -1
H27 H 0.482725 0.500861 0.115966 0.052 Uiso 1 1 calc R U . B -1
C61 C 0.0245(6) 0.5435(6) 0.4123(3) 0.0444(15) Uani 1 1 d . . . B -1
H61 H 0.088733 0.539762 0.436292 0.053 Uiso 1 1 calc R U . B -1
C20 C 0.1196(6) 0.5072(5) 0.1865(2) 0.0342(12) Uani 1 1 d . . . B -1
H20 H 0.104637 0.434139 0.201957 0.041 Uiso 1 1 calc R U . B -1
C13 C 0.0563(8) 0.9348(6) 0.0851(3) 0.0535(17) Uani 1 1 d . . . B -1
H13 H 0.062824 1.011564 0.071415 0.06(2) Uiso 1 1 calc R . . B -1
C19 C 0.0169(6) 0.5936(5) 0.1501(2) 0.0371(13) Uani 1 1 d . . . B -1
C37 C 0.5876(7) 0.0019(6) 0.1967(3) 0.0482(16) Uani 1 1 d . . . B -1
H37 H 0.498852 0.006587 0.186790 0.058 Uiso 1 1 calc R U . B -1
C34 C 0.8545(7) -0.0140(6) 0.2239(3) 0.0525(17) Uani 1 1 d . . . B -1
H34 H 0.944874 -0.019506 0.232673 0.063 Uiso 1 1 calc R U . B -1
C2 C 0.5387(7) 0.0637(6) 0.3443(3) 0.0454(15) Uani 1 1 d . . . B -1
H2 H 0.450104 0.083507 0.329833 0.054 Uiso 1 1 calc R U . B -1
C29 C 0.7331(7) 0.4005(7) 0.0135(3) 0.0566(18) Uani 1 1 d . . . B -1
H29 H 0.783486 0.427459 -0.019544 0.068 Uiso 1 1 calc R U . B -1
C52 C 0.4348(7) 0.7691(6) 0.3149(3) 0.0525(17) Uani 1 1 d . . . B -1
H52 H 0.527181 0.774830 0.312926 0.063 Uiso 1 1 calc R U . B -1
C30 C 0.7636(8) 0.2798(7) 0.0309(3) 0.063(2) Uani 1 1 d . . . B -1
H30 H 0.834458 0.223366 0.009346 0.075 Uiso 1 1 calc R U . B -1
C45 C 0.3504(7) 0.2912(6) 0.4161(3) 0.0485(16) Uani 1 1 d . . . B -1
H45 H 0.293580 0.265995 0.398902 0.058 Uiso 1 1 calc R U . B -1
C5 C 0.8060(8) -0.0003(6) 0.3870(3) 0.0565(18) Uani 1 1 d . . . B -1
H5 H 0.894513 -0.021281 0.401754 0.068 Uiso 1 1 calc R U . B -1
C8 C 0.5121(6) 0.5820(6) 0.2089(2) 0.0404(14) Uani 1 1 d . . . B -1
H8 H 0.587459 0.611437 0.207547 0.048 Uiso 1 1 calc R U . B -1
C16 C -0.1818(7) 0.7667(7) 0.0795(3) 0.061(2) Uani 1 1 d . . . B -1
H16 H -0.247218 0.823215 0.055080 0.074 Uiso 1 1 calc R U . B -1
C55 C 0.1607(6) 0.7510(5) 0.3217(3) 0.0427(14) Uani 1 1 d . . . B -1
H55 H 0.067827 0.746025 0.323937 0.051 Uiso 1 1 calc R U . B -1
C58 C -0.1679(6) 0.5512(7) 0.3431(3) 0.061(2) Uani 1 1 d . . . B -1
H58 H -0.232211 0.552978 0.319576 0.073 Uiso 1 1 calc R U . B -1
C11 C 0.2789(8) 0.8716(6) 0.1317(3) 0.0547(17) Uani 1 1 d . . . B -1
H11 H 0.282905 0.949685 0.119674 0.066 Uiso 1 1 calc R U . B -1
C53 C 0.3090(8) 0.8738(6) 0.3120(3) 0.0569(18) Uani 1 1 d . . . B -1
H53 H 0.315853 0.950572 0.308007 0.068 Uiso 1 1 calc R U . B -1
C28 C 0.6266(8) 0.4843(6) 0.0450(3) 0.0539(17) Uani 1 1 d . . . B -1
H28 H 0.603502 0.568239 0.032842 0.065 Uiso 1 1 calc R U . B -1
C59 C -0.2207(6) 0.5727(6) 0.3970(3) 0.0569(18) Uani 1 1 d . . . B -1
H59 H -0.320864 0.589328 0.410013 0.08(2) Uiso 1 1 calc R . . B -1
C6 C 0.7499(6) 0.1104(6) 0.3514(3) 0.0453(15) Uani 1 1 d . . . B -1
C43 C 0.2980(7) 0.3065(6) 0.0948(3) 0.0516(17) Uani 1 1 d . . . B -1
H43 H 0.356586 0.347457 0.071916 0.062 Uiso 1 1 calc R U . B -1
C39 C 0.2470(7) 0.1846(6) 0.1799(3) 0.0510(16) Uani 1 1 d . . . B -1
H39 H 0.270024 0.142686 0.215450 0.061 Uiso 1 1 calc R U . B -1
C60 C -0.1262(7) 0.5697(6) 0.4315(3) 0.0532(17) Uani 1 1 d . . . B -1
H60 H -0.162291 0.585290 0.468040 0.064 Uiso 1 1 calc R U . B -1
C18 C -0.1026(7) 0.5710(7) 0.1375(3) 0.0523(17) Uani 1 1 d . . . B -1
H18 H -0.115943 0.497290 0.153036 0.063 Uiso 1 1 calc R U . B -1
C54 C 0.1728(8) 0.8645(6) 0.3151(3) 0.0577(18) Uani 1 1 d . . . B -1
H54 H 0.087687 0.935509 0.312662 0.069 Uiso 1 1 calc R U . B -1
C46 C 0.4190(9) 0.2150(7) 0.4615(3) 0.062(2) Uani 1 1 d . . . B -1
H46 H 0.409123 0.139202 0.474653 0.075 Uiso 1 1 calc R U . B -1
C10 C 0.3865(7) 0.7831(6) 0.1607(3) 0.0523(17) Uani 1 1 d . . . B -1
H10 H 0.466379 0.800535 0.166340 0.063 Uiso 1 1 calc R U . B -1
C3 C 0.5960(8) -0.0458(6) 0.3785(3) 0.0577(18) Uani 1 1 d . . . B -1
H3 H 0.545219 -0.099780 0.387532 0.069 Uiso 1 1 calc R U . B -1
C35 C 0.8264(8) -0.1190(6) 0.2268(3) 0.059(2) Uani 1 1 d . . . B -1
H35 H 0.897617 -0.195323 0.238135 0.070 Uiso 1 1 calc R U . B -1
C17 C -0.1993(7) 0.6570(7) 0.1023(3) 0.064(2) Uani 1 1 d . . . B -1
H17 H -0.277203 0.640959 0.093769 0.076 Uiso 1 1 calc R U . B -1
C36 C 0.6964(8) -0.1127(6) 0.2133(3) 0.0566(18) Uani 1 1 d . . . B -1
H36 H 0.679208 -0.184507 0.215028 0.068 Uiso 1 1 calc R U . B -1
C41 C 0.0894(8) 0.2451(8) 0.1077(5) 0.080(3) Uani 1 1 d . . . B -1
H41 H 0.006678 0.245550 0.094620 0.096 Uiso 1 1 calc R U . B -1
C42 C 0.1755(9) 0.3057(7) 0.0752(4) 0.070(2) Uani 1 1 d . . . B -1
H42 H 0.152131 0.346844 0.039587 0.084 Uiso 1 1 calc R U . B -1
C40 C 0.1253(8) 0.1839(7) 0.1594(4) 0.068(2) Uani 1 1 d . . . B -1
H40 H 0.067753 0.140876 0.181287 0.081 Uiso 1 1 calc R U . B -1
C47 C 0.5026(8) 0.2530(8) 0.4872(3) 0.068(2) Uani 1 1 d . . . B -1
H47 H 0.551719 0.201537 0.517226 0.082 Uiso 1 1 calc R U . B -1
C48 C 0.5132(8) 0.3642(8) 0.4691(3) 0.071(2) Uani 1 1 d . . . B -1
H48 H 0.568025 0.389712 0.487094 0.085 Uiso 1 1 calc R U . B -1
C4 C 0.7288(9) -0.0776(7) 0.3999(3) 0.065(2) Uani 1 1 d . . . B -1
H4 H 0.765672 -0.152308 0.423332 0.078 Uiso 1 1 calc R U . B -1
C62 C -0.0479(18) 0.2168(11) 0.4547(5) 0.171(7) Uani 1 1 d . . . . .
H62A H -0.129514 0.208694 0.441379 0.205 Uiso 1 1 calc R U . . .
H62B H -0.032574 0.289345 0.432465 0.205 Uiso 1 1 calc R U . . .
Cl4 Cl 0.4692(11) -0.0783(8) -0.0078(4) 0.151(3) Uani 0.5 1 d . . P A -2


_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
Cl2 C63 1.973(10) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 Cl4 1.692(12) . ?
Ru1 P1 2.4185(14) . ?
Ru1 P2 2.4102(14) . ?
Ru1 N1 2.152(5) . ?
Ru1 N3 2.072(4) . ?
Ru1 C21 2.107(5) . ?
Ru1 C25 1.856(5) . ?
P1 C26 1.840(5) . ?
P1 C32 1.838(6) . ?
P1 C38 1.836(5) . ?
P2 C56 1.842(5) . ?
P2 C50 1.833(6) . ?
P2 C44 1.835(6) . ?
S1 C7 1.757(6) . ?
S1 C6 1.740(7) . ?
Cl1 C62 1.709(13) . ?
Cl3 C62 1.703(13) . ?
N1 C1 1.387(7) . ?
N1 C7 1.336(7) . ?
N2 N3 1.396(6) . ?
N2 C7 1.312(7) . ?
N3 C8 1.300(7) . ?
O1 C25 1.144(6) . ?
C56 C57 1.376(8) . ?
C56 C61 1.371(8) . ?
C24 C23 1.436(8) . ?
C24 C15 1.419(8) . ?
C24 C19 1.394(8) . ?
C33 H33 0.9300 . ?
C33 C32 1.383(8) . ?
C33 C34 1.361(8) . ?
C50 C51 1.391(7) . ?
C50 C55 1.394(8) . ?
C26 C31 1.387(8) . ?
C26 C27 1.371(8) . ?
C32 C37 1.396(8) . ?
C44 C49 1.386(8) . ?
C44 C45 1.383(8) . ?
C51 H51 0.9300 . ?
C51 C52 1.374(8) . ?
C22 C21 1.466(7) . ?
C22 C23 1.427(8) . ?
C22 C9 1.424(7) . ?
C31 H31 0.9300 . ?
C31 C30 1.391(9) . ?
C21 C20 1.364(7) . ?
C1 C2 1.387(8) . ?
C1 C6 1.401(8) . ?
C38 C43 1.368(9) . ?
C38 C39 1.389(8) . ?
C49 H49 0.9300 . ?
C49 C48 1.372(10) . ?
C57 H57 0.9300 . ?
C57 C58 1.397(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.416(9) . ?
C14 C13 1.332(10) . ?
C23 C12 1.415(8) . ?
C9 C8 1.451(8) . ?
C9 C10 1.408(8) . ?
C15 C16 1.393(9) . ?
C12 C13 1.430(9) . ?
C12 C11 1.379(9) . ?
C27 H27 0.9300 . ?
C27 C28 1.386(8) . ?
C61 H61 0.9300 . ?
C61 C60 1.395(8) . ?
C20 H20 0.9300 . ?
C20 C19 1.421(8) . ?
C13 H13 0.9300 . ?
C19 C18 1.409(8) . ?
C37 H37 0.9300 . ?
C37 C36 1.401(9) . ?
C34 H34 0.9300 . ?
C34 C35 1.373(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.366(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.341(10) . ?
C29 C28 1.379(9) . ?
C52 H52 0.9300 . ?
C52 C53 1.372(9) . ?
C30 H30 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.379(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.390(9) . ?
C5 C4 1.365(10) . ?
C8 H8 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.373(10) . ?
C55 H55 0.9300 . ?
C55 C54 1.381(9) . ?
C58 H58 0.9300 . ?
C58 C59 1.366(9) . ?
C11 H11 0.9300 . ?
C11 C10 1.355(9) . ?
C53 H53 0.9300 . ?
C53 C54 1.374(9) . ?
C28 H28 0.9300 . ?
C59 H59 0.9300 . ?
C59 C60 1.365(9) . ?
C43 H43 0.9300 . ?
C43 C42 1.388(9) . ?
C39 H39 0.9300 . ?
C39 C40 1.392(9) . ?
C60 H60 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.370(9) . ?
C54 H54 0.9300 . ?
C46 H46 0.9300 . ?
C46 C47 1.381(11) . ?
C10 H10 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.387(10) . ?
C35 H35 0.9300 . ?
C35 C36 1.354(10) . ?
C17 H17 0.9300 . ?
C36 H36 0.9300 . ?
C41 H41 0.9300 . ?
C41 C42 1.360(12) . ?
C41 C40 1.359(12) . ?
C42 H42 0.9300 . ?
C40 H40 0.9300 . ?
C47 H47 0.9300 . ?
C47 C48 1.347(11) . ?
C48 H48 0.9300 . ?
C4 H4 0.9300 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 C63 Cl2 117.9(6) 2_655 . ?
Cl2 C63 H63A 111.6 . . ?
Cl2 C63 H63A 100.6 2_655 . ?
Cl2 C63 H63B 111.6 . . ?
Cl2 C63 H63B 104.9 2_655 . ?
H63A C63 H63B 109.4 . . ?
Cl4 C63 Cl2 17.4(5) . 2_655 ?
Cl4 C63 Cl2 100.7(7) . . ?
Cl4 C63 H63A 111.6 . . ?
Cl4 C63 H63B 111.6 . . ?
P2 Ru1 P1 176.87(5) . . ?
N1 Ru1 P1 90.00(12) . . ?
N1 Ru1 P2 90.68(12) . . ?
N3 Ru1 P1 95.47(13) . . ?
N3 Ru1 P2 87.65(13) . . ?
N3 Ru1 N1 75.65(17) . . ?
N3 Ru1 C21 90.84(18) . . ?
C21 Ru1 P1 87.95(14) . . ?
C21 Ru1 P2 92.11(14) . . ?
C21 Ru1 N1 166.08(18) . . ?
C25 Ru1 P1 90.34(17) . . ?
C25 Ru1 P2 86.54(18) . . ?
C25 Ru1 N1 98.9(2) . . ?
C25 Ru1 N3 172.0(2) . . ?
C25 Ru1 C21 94.8(2) . . ?
C26 P1 Ru1 120.43(18) . . ?
C32 P1 Ru1 113.88(18) . . ?
C32 P1 C26 100.6(2) . . ?
C38 P1 Ru1 112.54(17) . . ?
C38 P1 C26 101.8(3) . . ?
C38 P1 C32 105.8(3) . . ?
C56 P2 Ru1 117.91(18) . . ?
C50 P2 Ru1 117.58(18) . . ?
C50 P2 C56 102.0(2) . . ?
C50 P2 C44 104.9(3) . . ?
C44 P2 Ru1 111.44(18) . . ?
C44 P2 C56 101.0(2) . . ?
C6 S1 C7 89.5(3) . . ?
C1 N1 Ru1 138.9(4) . . ?
C7 N1 Ru1 109.3(4) . . ?
C7 N1 C1 111.8(5) . . ?
C7 N2 N3 109.4(4) . . ?
N2 N3 Ru1 118.6(3) . . ?
C8 N3 Ru1 127.5(4) . . ?
C8 N3 N2 112.8(4) . . ?
C57 C56 P2 120.6(4) . . ?
C61 C56 P2 120.5(4) . . ?
C61 C56 C57 119.0(5) . . ?
C15 C24 C23 120.4(6) . . ?
C19 C24 C23 119.4(5) . . ?
C19 C24 C15 120.2(6) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C34 C33 C32 121.2(6) . . ?
C51 C50 P2 120.5(4) . . ?
C51 C50 C55 118.1(5) . . ?
C55 C50 P2 121.4(4) . . ?
C31 C26 P1 120.3(4) . . ?
C27 C26 P1 121.3(4) . . ?
C27 C26 C31 118.3(5) . . ?
C33 C32 P1 116.8(4) . . ?
C33 C32 C37 118.8(5) . . ?
C37 C32 P1 124.4(4) . . ?
C49 C44 P2 125.6(5) . . ?
C45 C44 P2 117.3(5) . . ?
C45 C44 C49 117.1(6) . . ?
C50 C51 H51 119.4 . . ?
C52 C51 C50 121.2(6) . . ?
C52 C51 H51 119.4 . . ?
C23 C22 C21 120.2(5) . . ?
C9 C22 C21 123.7(5) . . ?
C9 C22 C23 116.1(5) . . ?
C26 C31 H31 120.0 . . ?
C26 C31 C30 120.1(6) . . ?
C30 C31 H31 120.0 . . ?
C22 C21 Ru1 123.3(4) . . ?
C20 C21 Ru1 121.0(4) . . ?
C20 C21 C22 115.7(5) . . ?
O1 C25 Ru1 174.6(5) . . ?
N1 C1 C6 114.3(5) . . ?
C2 C1 N1 126.7(5) . . ?
C2 C1 C6 118.9(5) . . ?
C43 C38 P1 120.9(5) . . ?
C43 C38 C39 118.3(6) . . ?
C39 C38 P1 120.5(5) . . ?
C44 C49 H49 119.4 . . ?
C48 C49 C44 121.2(7) . . ?
C48 C49 H49 119.4 . . ?
N1 C7 S1 114.0(4) . . ?
N2 C7 S1 119.0(4) . . ?
N2 C7 N1 126.9(5) . . ?
C56 C57 H57 119.8 . . ?
C56 C57 C58 120.4(6) . . ?
C58 C57 H57 119.8 . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.1(6) . . ?
C22 C23 C24 120.2(5) . . ?
C12 C23 C24 118.1(5) . . ?
C12 C23 C22 121.7(5) . . ?
C22 C9 C8 126.6(5) . . ?
C10 C9 C22 120.0(5) . . ?
C10 C9 C8 113.4(5) . . ?
C14 C15 C24 119.0(6) . . ?
C16 C15 C24 118.1(6) . . ?
C16 C15 C14 122.9(6) . . ?
C23 C12 C13 119.4(6) . . ?
C11 C12 C23 119.4(6) . . ?
C11 C12 C13 121.2(6) . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.8(6) . . ?
C28 C27 H27 119.6 . . ?
C56 C61 H61 119.7 . . ?
C56 C61 C60 120.5(6) . . ?
C60 C61 H61 119.7 . . ?
C21 C20 H20 117.0 . . ?
C21 C20 C19 126.0(5) . . ?
C19 C20 H20 117.0 . . ?
C14 C13 C12 121.9(6) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C24 C19 C20 118.4(5) . . ?
C24 C19 C18 119.3(5) . . ?
C18 C19 C20 122.2(6) . . ?
C32 C37 H37 120.4 . . ?
C32 C37 C36 119.2(6) . . ?
C36 C37 H37 120.4 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.9(6) . . ?
C35 C34 H34 120.1 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.7(6) . . ?
C3 C2 H2 120.1 . . ?
C30 C29 H29 120.3 . . ?
C30 C29 C28 119.5(6) . . ?
C28 C29 H29 120.3 . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.2(6) . . ?
C53 C52 H52 119.9 . . ?
C31 C30 H30 119.4 . . ?
C29 C30 C31 121.2(6) . . ?
C29 C30 H30 119.4 . . ?
C44 C45 H45 119.1 . . ?
C46 C45 C44 121.7(7) . . ?
C46 C45 H45 119.1 . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.8(7) . . ?
N3 C8 C9 126.4(5) . . ?
N3 C8 H8 116.8 . . ?
C9 C8 H8 116.8 . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.6(6) . . ?
C17 C16 H16 119.2 . . ?
C50 C55 H55 120.0 . . ?
C54 C55 C50 120.1(6) . . ?
C54 C55 H55 120.0 . . ?
C57 C58 H58 120.0 . . ?
C59 C58 C57 120.0(6) . . ?
C59 C58 H58 120.0 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.3(6) . . ?
C10 C11 H11 119.9 . . ?
C52 C53 H53 120.2 . . ?
C52 C53 C54 119.5(6) . . ?
C54 C53 H53 120.2 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.1(6) . . ?
C29 C28 H28 119.9 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 120.0(5) . . ?
C60 C59 H59 120.0 . . ?
C1 C6 S1 110.3(5) . . ?
C5 C6 S1 128.8(5) . . ?
C5 C6 C1 120.8(6) . . ?
C38 C43 H43 119.5 . . ?
C38 C43 C42 121.0(7) . . ?
C42 C43 H43 119.5 . . ?
C38 C39 H39 120.1 . . ?
C38 C39 C40 119.9(7) . . ?
C40 C39 H39 120.1 . . ?
C61 C60 H60 119.9 . . ?
C59 C60 C61 120.1(6) . . ?
C59 C60 H60 119.9 . . ?
C19 C18 H18 119.8 . . ?
C17 C18 C19 120.3(7) . . ?
C17 C18 H18 119.8 . . ?
C55 C54 H54 119.6 . . ?
C53 C54 C55 120.9(6) . . ?
C53 C54 H54 119.6 . . ?
C45 C46 H46 120.5 . . ?
C45 C46 C47 119.0(7) . . ?
C47 C46 H46 120.5 . . ?
C9 C10 H10 118.9 . . ?
C11 C10 C9 122.2(6) . . ?
C11 C10 H10 118.9 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(7) . . ?
C4 C3 H3 119.5 . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.8(6) . . ?
C36 C35 H35 119.6 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(7) . . ?
C18 C17 H17 119.8 . . ?
C37 C36 H36 119.9 . . ?
C35 C36 C37 120.1(6) . . ?
C35 C36 H36 119.9 . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C40 C41 C42 119.5(7) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 C43 120.4(8) . . ?
C41 C42 H42 119.8 . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.9(7) . . ?
C41 C40 H40 119.6 . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.3(7) . . ?
C48 C47 H47 119.9 . . ?
C49 C48 H48 119.7 . . ?
C47 C48 C49 120.6(8) . . ?
C47 C48 H48 119.7 . . ?
C5 C4 C3 120.7(7) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
Cl1 C62 H62A 108.1 . . ?
Cl1 C62 H62B 108.1 . . ?
Cl3 C62 Cl1 117.0(7) . . ?
Cl3 C62 H62A 108.1 . . ?
Cl3 C62 H62B 108.1 . . ?
H62A C62 H62B 107.3 . . ?

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
Ru1 P1 C26 C31 152.7(4) . . . . ?
Ru1 P1 C26 C27 -31.8(5) . . . . ?
Ru1 P1 C32 C33 -68.3(4) . . . . ?
Ru1 P1 C32 C37 112.5(5) . . . . ?
Ru1 P1 C38 C43 111.0(5) . . . . ?
Ru1 P1 C38 C39 -62.7(5) . . . . ?
Ru1 P2 C56 C57 -23.7(6) . . . . ?
Ru1 P2 C56 C61 156.4(4) . . . . ?
Ru1 P2 C50 C51 -66.2(5) . . . . ?
Ru1 P2 C50 C55 111.0(5) . . . . ?
Ru1 P2 C44 C49 117.5(5) . . . . ?
Ru1 P2 C44 C45 -61.6(4) . . . . ?
Ru1 N1 C1 C2 6.0(9) . . . . ?
Ru1 N1 C1 C6 -176.7(4) . . . . ?
Ru1 N1 C7 S1 177.9(3) . . . . ?
Ru1 N1 C7 N2 -2.8(7) . . . . ?
Ru1 N3 C8 C9 -8.1(9) . . . . ?
Ru1 C21 C20 C19 -178.3(4) . . . . ?
P1 C26 C31 C30 176.2(6) . . . . ?
P1 C26 C27 C28 -175.8(5) . . . . ?
P1 C32 C37 C36 -178.1(5) . . . . ?
P1 C38 C43 C42 -172.1(5) . . . . ?
P1 C38 C39 C40 172.7(5) . . . . ?
P2 C56 C57 C58 -179.5(5) . . . . ?
P2 C56 C61 C60 178.6(5) . . . . ?
P2 C50 C51 C52 179.6(5) . . . . ?
P2 C50 C55 C54 -178.5(5) . . . . ?
P2 C44 C49 C48 -175.6(5) . . . . ?
P2 C44 C45 C46 176.2(5) . . . . ?
N1 C1 C2 C3 -179.9(6) . . . . ?
N1 C1 C6 S1 -2.3(7) . . . . ?
N1 C1 C6 C5 178.4(5) . . . . ?
N2 N3 C8 C9 -176.1(5) . . . . ?
N3 N2 C7 S1 179.9(4) . . . . ?
N3 N2 C7 N1 0.6(8) . . . . ?
C56 P2 C50 C51 163.1(5) . . . . ?
C56 P2 C50 C55 -19.6(5) . . . . ?
C56 P2 C44 C49 -116.5(5) . . . . ?
C56 P2 C44 C45 64.4(5) . . . . ?
C56 C57 C58 C59 0.3(11) . . . . ?
C56 C61 C60 C59 1.4(10) . . . . ?
C24 C23 C12 C13 -0.3(8) . . . . ?
C24 C23 C12 C11 -178.8(5) . . . . ?
C24 C15 C16 C17 2.4(10) . . . . ?
C24 C19 C18 C17 1.7(9) . . . . ?
C33 C32 C37 C36 2.8(9) . . . . ?
C33 C34 C35 C36 1.0(10) . . . . ?
C50 P2 C56 C57 106.7(5) . . . . ?
C50 P2 C56 C61 -73.1(5) . . . . ?
C50 P2 C44 C49 -10.8(6) . . . . ?
C50 P2 C44 C45 170.1(4) . . . . ?
C50 C51 C52 C53 -1.8(10) . . . . ?
C50 C55 C54 C53 -0.3(10) . . . . ?
C26 P1 C32 C33 62.0(5) . . . . ?
C26 P1 C32 C37 -117.2(5) . . . . ?
C26 P1 C38 C43 -19.3(5) . . . . ?
C26 P1 C38 C39 167.0(5) . . . . ?
C26 C31 C30 C29 0.0(12) . . . . ?
C26 C27 C28 C29 -0.6(10) . . . . ?
C32 P1 C26 C31 26.7(5) . . . . ?
C32 P1 C26 C27 -157.8(5) . . . . ?
C32 P1 C38 C43 -124.0(5) . . . . ?
C32 P1 C38 C39 62.2(5) . . . . ?
C32 C33 C34 C35 0.7(9) . . . . ?
C32 C37 C36 C35 -1.2(10) . . . . ?
C44 P2 C56 C57 -145.3(5) . . . . ?
C44 P2 C56 C61 34.8(5) . . . . ?
C44 P2 C50 C51 58.2(5) . . . . ?
C44 P2 C50 C55 -124.6(5) . . . . ?
C44 C49 C48 C47 -1.5(12) . . . . ?
C44 C45 C46 C47 0.4(10) . . . . ?
C51 C50 C55 C54 -1.2(9) . . . . ?
C51 C52 C53 C54 0.2(11) . . . . ?
C22 C21 C20 C19 0.3(8) . . . . ?
C22 C23 C12 C13 179.2(5) . . . . ?
C22 C23 C12 C11 0.7(8) . . . . ?
C22 C9 C8 N3 -4.9(10) . . . . ?
C22 C9 C10 C11 -1.9(10) . . . . ?
C31 C26 C27 C28 -0.3(9) . . . . ?
C21 C22 C23 C24 -4.6(7) . . . . ?
C21 C22 C23 C12 175.9(5) . . . . ?
C21 C22 C9 C8 6.9(9) . . . . ?
C21 C22 C9 C10 -175.5(5) . . . . ?
C21 C20 C19 C24 -2.0(8) . . . . ?
C21 C20 C19 C18 179.8(5) . . . . ?
C1 N1 C7 S1 -1.5(6) . . . . ?
C1 N1 C7 N2 177.9(6) . . . . ?
C1 C2 C3 C4 -0.7(10) . . . . ?
C38 P1 C26 C31 -82.1(5) . . . . ?
C38 P1 C26 C27 93.4(5) . . . . ?
C38 P1 C32 C33 167.5(4) . . . . ?
C38 P1 C32 C37 -11.6(6) . . . . ?
C38 C43 C42 C41 -0.8(11) . . . . ?
C38 C39 C40 C41 -0.4(10) . . . . ?
C49 C44 C45 C46 -3.0(9) . . . . ?
C7 S1 C6 C1 1.2(5) . . . . ?
C7 S1 C6 C5 -179.6(6) . . . . ?
C7 N1 C1 C2 -174.9(5) . . . . ?
C7 N1 C1 C6 2.5(7) . . . . ?
C7 N2 N3 Ru1 2.2(6) . . . . ?
C7 N2 N3 C8 171.4(5) . . . . ?
C57 C56 C61 C60 -1.3(9) . . . . ?
C57 C58 C59 C60 -0.2(12) . . . . ?
C14 C15 C16 C17 -176.6(6) . . . . ?
C23 C24 C15 C14 -1.5(8) . . . . ?
C23 C24 C15 C16 179.4(5) . . . . ?
C23 C24 C19 C20 0.4(7) . . . . ?
C23 C24 C19 C18 178.6(5) . . . . ?
C23 C22 C21 Ru1 -178.4(4) . . . . ?
C23 C22 C21 C20 3.0(7) . . . . ?
C23 C22 C9 C8 -171.2(5) . . . . ?
C23 C22 C9 C10 6.4(8) . . . . ?
C23 C12 C13 C14 -1.0(9) . . . . ?
C23 C12 C11 C10 4.2(10) . . . . ?
C9 C22 C21 Ru1 3.5(7) . . . . ?
C9 C22 C21 C20 -175.0(5) . . . . ?
C9 C22 C23 C24 173.6(5) . . . . ?
C9 C22 C23 C12 -5.9(8) . . . . ?
C15 C24 C23 C22 -178.0(5) . . . . ?
C15 C24 C23 C12 1.5(8) . . . . ?
C15 C24 C19 C20 -178.8(5) . . . . ?
C15 C24 C19 C18 -0.6(8) . . . . ?
C15 C14 C13 C12 1.0(10) . . . . ?
C15 C16 C17 C18 -1.4(11) . . . . ?
C12 C11 C10 C9 -3.7(11) . . . . ?
C27 C26 C31 C30 0.6(10) . . . . ?
C61 C56 C57 C58 0.4(10) . . . . ?
C20 C19 C18 C17 179.8(6) . . . . ?
C13 C14 C15 C24 0.2(9) . . . . ?
C13 C14 C15 C16 179.3(6) . . . . ?
C13 C12 C11 C10 -174.2(6) . . . . ?
C19 C24 C23 C22 2.9(7) . . . . ?
C19 C24 C23 C12 -177.7(5) . . . . ?
C19 C24 C15 C14 177.7(5) . . . . ?
C19 C24 C15 C16 -1.4(8) . . . . ?
C19 C18 C17 C16 -0.7(11) . . . . ?
C34 C33 C32 P1 178.2(5) . . . . ?
C34 C33 C32 C37 -2.6(9) . . . . ?
C34 C35 C36 C37 -0.7(10) . . . . ?
C2 C1 C6 S1 175.3(4) . . . . ?
C2 C1 C6 C5 -4.1(9) . . . . ?
C2 C3 C4 C5 -0.4(11) . . . . ?
C52 C53 C54 C55 0.8(11) . . . . ?
C30 C29 C28 C27 1.2(11) . . . . ?
C45 C44 C49 C48 3.5(9) . . . . ?
C45 C46 C47 C48 1.8(11) . . . . ?
C8 C9 C10 C11 176.0(6) . . . . ?
C55 C50 C51 C52 2.2(9) . . . . ?
C58 C59 C60 C61 -0.7(11) . . . . ?
C11 C12 C13 C14 177.5(6) . . . . ?
C28 C29 C30 C31 -0.9(12) . . . . ?
C6 S1 C7 N1 0.2(5) . . . . ?
C6 S1 C7 N2 -179.2(5) . . . . ?
C6 C1 C2 C3 2.9(9) . . . . ?
C6 C5 C4 C3 -0.7(11) . . . . ?
C43 C38 C39 C40 -1.3(9) . . . . ?
C39 C38 C43 C42 1.8(9) . . . . ?
C46 C47 C48 C49 -1.3(12) . . . . ?
C10 C9 C8 N3 177.4(6) . . . . ?
C42 C41 C40 C39 1.4(12) . . . . ?
C40 C41 C42 C43 -0.8(12) . . . . ?
C4 C5 C6 S1 -176.2(5) . . . . ?
C4 C5 C6 C1 3.0(10) . . . . ?

_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_mo_ad010719
_database_code_depnum_ccdc_archive 'CCDC 1943129'
loop_
_audit_author_name
_audit_author_address
'Kausikisankar Pramanik'
;Jadavpur University
India
;
_audit_update_record             
;
2019-11-30 deposited with the CCDC.	2019-12-13 downloaded from the CCDC.
;
_audit_creation_date             2019-11-12
_audit_creation_method           
;
Olex2 1.3-dev
(compiled 2019.10.31 svn.r3677 for OlexSys, GUI svn.r5830)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C61 H45 N3 O P2 Ru S'
_chemical_formula_sum            'C61 H45 N3 O P2 Ru S'
_chemical_formula_weight         1031.07
_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'
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'
P P 0.1023 0.0942 '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                   10.6241(5)
_cell_length_b                   13.8517(8)
_cell_length_c                   17.2984(8)
_cell_angle_alpha                96.501(4)
_cell_angle_beta                 104.809(4)
_cell_angle_gamma                96.619(4)
_cell_volume                     2417.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7164
_cell_measurement_temperature    150.91
_cell_measurement_theta_max      29.0280
_cell_measurement_theta_min      2.0340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.31a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0943
_diffrn_reflns_av_unetI/netI     0.1028
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23910
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.315
_diffrn_ambient_temperature      150.91
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -96.91  12.09   1.00    8.00    --  -15.95 -59.25  20.08  109
  2  ω    -96.91  12.09   1.00    8.00    --  -15.95 -59.25 -84.92  109
  3  ω    -96.91  12.09   1.00    8.00    --  -15.95 -59.25 173.08  109
  4  ω    -96.91  12.09   1.00    8.00    --  -15.95 -59.25  71.08  109
;
_diffrn_measurement_device_type  'Bruker AXS SMART APEX II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0320037000
_diffrn_orient_matrix_UB_12      0.0194294000
_diffrn_orient_matrix_UB_13      -0.0347752000
_diffrn_orient_matrix_UB_21      -0.0071687000
_diffrn_orient_matrix_UB_22      -0.0464367000
_diffrn_orient_matrix_UB_23      -0.0239229000
_diffrn_orient_matrix_UB_31      -0.0616704000
_diffrn_orient_matrix_UB_32      -0.0135493000
_diffrn_orient_matrix_UB_33      0.0076045000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\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                6491
_reflns_number_total             8463
_reflns_odcompleteness_completeness 81.04
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     34.43
_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 1.171.41.31a (Rigaku OD, 2019)'
_computing_data_collection       'Bruker AXS SMART APEX II'
_computing_data_reduction        'CrysAlisPro 1.171.41.31a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.206
_refine_diff_density_min         -1.476
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         8463
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0600
_refine_ls_restrained_S_all      1.021
_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)+(0.0734P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1555
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All Ru(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C27(H27), C28(H28),
  C29(H29), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36),
 C37(H37), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C45(H45), C46(H46),
  C47(H47), C48(H48), C49(H49), C51(H51), C52(H52), C53(H53), C54(H54),
 C55(H55), C57(H57), C58(H58), C59(H59), C60(H60), C61(H61)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
C1 C 0.6195(4) 0.6012(3) 0.8641(3) 0.0222(10) Uani 1 1 d . . . . .
C2 C 0.5983(4) 0.5725(3) 0.9344(3) 0.0297(11) Uani 1 1 d . . . . .
H2 H 0.513364 0.569216 0.943224 0.036 Uiso 1 1 calc R U . . .
C3 C 0.7030(5) 0.5488(4) 0.9919(3) 0.0346(12) Uani 1 1 d . . . . .
H3 H 0.689378 0.529632 1.040502 0.041 Uiso 1 1 calc R U . . .
C4 C 0.8266(5) 0.5526(4) 0.9794(3) 0.0366(12) Uani 1 1 d . . . . .
H4 H 0.896719 0.535502 1.019309 0.044 Uiso 1 1 calc R U . . .
C5 C 0.8498(4) 0.5811(4) 0.9092(3) 0.0324(11) Uani 1 1 d . . . . .
H5 H 0.934772 0.582979 0.900479 0.039 Uiso 1 1 calc R U . . .
C6 C 0.7469(4) 0.6067(3) 0.8523(3) 0.0252(10) Uani 1 1 d . . . . .
C7 C 0.5804(4) 0.6613(3) 0.7451(3) 0.0226(10) Uani 1 1 d . . . . .
C8 C 0.3301(4) 0.7621(3) 0.6319(3) 0.0242(10) Uani 1 1 d . . . . .
H8 H 0.246798 0.773659 0.638562 0.029 Uiso 1 1 calc R U . . .
C9 C 0.3644(4) 0.8018(3) 0.5639(3) 0.0260(10) Uani 1 1 d . . . . .
C10 C 0.4477(4) 0.7579(4) 0.5227(3) 0.0304(11) Uani 1 1 d . . . . .
H10 H 0.487312 0.703782 0.541551 0.036 Uiso 1 1 calc R U . . .
C11 C 0.4718(5) 0.7930(4) 0.4559(3) 0.0338(12) Uani 1 1 d . . . . .
H11 H 0.528080 0.762112 0.429517 0.041 Uiso 1 1 calc R U . . .
C12 C 0.4170(4) 0.8718(3) 0.4253(3) 0.0285(11) Uani 1 1 d . . . . .
C13 C 0.4425(5) 0.9093(4) 0.3562(3) 0.0355(12) Uani 1 1 d . . . . .
H13 H 0.500040 0.879814 0.329994 0.043 Uiso 1 1 calc R U . . .
C14 C 0.3877(5) 0.9845(4) 0.3276(3) 0.0410(13) Uani 1 1 d . . . . .
H14 H 0.405572 1.006177 0.280765 0.049 Uiso 1 1 calc R U . . .
C15 C 0.3019(4) 1.0339(4) 0.3658(3) 0.0311(11) Uani 1 1 d . . . . .
C16 C 0.2467(5) 1.1148(4) 0.3383(3) 0.0373(12) Uani 1 1 d . . . . .
H16 H 0.264364 1.138396 0.292071 0.045 Uiso 1 1 calc R U . . .
C17 C 0.1667(5) 1.1606(4) 0.3774(3) 0.0407(13) Uani 1 1 d . . . . .
H17 H 0.128925 1.214995 0.357855 0.049 Uiso 1 1 calc R U . . .
C18 C 0.1415(5) 1.1272(4) 0.4454(3) 0.0375(12) Uani 1 1 d . . . . .
H18 H 0.087124 1.159801 0.472206 0.045 Uiso 1 1 calc R U . . .
C19 C 0.1939(4) 1.0471(4) 0.4751(3) 0.0318(11) Uani 1 1 d . . . . .
C20 C 0.1718(5) 1.0109(4) 0.5457(3) 0.0377(12) Uani 1 1 d . . . . .
H20 H 0.117789 1.042496 0.573447 0.045 Uiso 1 1 calc R U . . .
C21 C 0.2244(4) 0.9343(4) 0.5740(3) 0.0321(11) Uani 1 1 d . . . . .
H21 H 0.207301 0.913665 0.621346 0.038 Uiso 1 1 calc R U . . .
C22 C 0.3066(4) 0.8821(3) 0.5345(3) 0.0241(10) Uani 1 1 d . . . . .
C23 C 0.3318(4) 0.9174(3) 0.4651(3) 0.0257(10) Uani 1 1 d . . . . .
C24 C 0.2765(4) 0.9990(3) 0.4350(3) 0.0277(11) Uani 1 1 d . . . . .
C25 C 0.1490(4) 0.6513(3) 0.7485(3) 0.0286(11) Uani 1 1 d . . . . .
C26 C 0.4204(4) 0.4172(3) 0.7258(3) 0.0237(10) Uani 1 1 d . . . . .
C27 C 0.5281(4) 0.4279(3) 0.6937(3) 0.0281(10) Uani 1 1 d . . . . .
H27 H 0.528047 0.467943 0.652601 0.034 Uiso 1 1 calc R U . . .
C28 C 0.6346(4) 0.3806(4) 0.7213(3) 0.0347(12) Uani 1 1 d . . . . .
H28 H 0.706083 0.386513 0.697678 0.042 Uiso 1 1 calc R U . . .
C29 C 0.6383(5) 0.3249(4) 0.7830(3) 0.0360(12) Uani 1 1 d . . . . .
H29 H 0.711948 0.292449 0.801495 0.043 Uiso 1 1 calc R U . . .
C30 C 0.5347(4) 0.3164(4) 0.8176(3) 0.0340(12) Uani 1 1 d . . . . .
H30 H 0.538120 0.279328 0.860847 0.041 Uiso 1 1 calc R U . . .
C31 C 0.4259(4) 0.3618(3) 0.7893(3) 0.0297(11) Uani 1 1 d . . . . .
H31 H 0.354586 0.355300 0.813052 0.036 Uiso 1 1 calc R U . . .
C32 C 0.1444(4) 0.3988(3) 0.7039(3) 0.0248(10) Uani 1 1 d . . . . .
C33 C 0.0836(4) 0.4138(4) 0.7659(3) 0.0355(12) Uani 1 1 d . . . . .
H33 H 0.112446 0.471445 0.804870 0.043 Uiso 1 1 calc R U . . .
C34 C -0.0185(5) 0.3453(4) 0.7709(3) 0.0464(14) Uani 1 1 d . . . . .
H34 H -0.059075 0.356721 0.813432 0.056 Uiso 1 1 calc R U . . .
C35 C -0.0623(5) 0.2608(4) 0.7154(3) 0.0422(13) Uani 1 1 d . . . . .
H35 H -0.133008 0.214655 0.719288 0.051 Uiso 1 1 calc R U . . .
C36 C -0.0026(5) 0.2441(4) 0.6543(3) 0.0376(12) Uani 1 1 d . . . . .
H36 H -0.032407 0.186004 0.615882 0.045 Uiso 1 1 calc R U . . .
C37 C 0.1015(4) 0.3117(3) 0.6483(3) 0.0313(11) Uani 1 1 d . . . . .
H37 H 0.143277 0.298756 0.606577 0.038 Uiso 1 1 calc R U . . .
C38 C 0.2515(4) 0.4842(3) 0.5878(3) 0.0253(10) Uani 1 1 d . . . . .
C39 C 0.2970(5) 0.4195(4) 0.5369(3) 0.0348(12) Uani 1 1 d . . . . .
H39 H 0.348597 0.372445 0.559069 0.042 Uiso 1 1 calc R U . . .
C40 C 0.2680(5) 0.4228(4) 0.4543(3) 0.0429(14) Uani 1 1 d . . . . .
H40 H 0.299491 0.378316 0.420338 0.051 Uiso 1 1 calc R U . . .
C41 C 0.1937(5) 0.4906(4) 0.4221(3) 0.0378(12) Uani 1 1 d . . . . .
H41 H 0.175136 0.494037 0.365827 0.045 Uiso 1 1 calc R U . . .
C42 C 0.1459(5) 0.5540(4) 0.4713(3) 0.0365(12) Uani 1 1 d . . . . .
H42 H 0.092906 0.599890 0.448487 0.044 Uiso 1 1 calc R U . . .
C43 C 0.1744(4) 0.5512(4) 0.5534(3) 0.0306(11) Uani 1 1 d . . . . .
H43 H 0.141163 0.595352 0.586644 0.037 Uiso 1 1 calc R U . . .
C44 C 0.5427(4) 0.8260(3) 0.9166(3) 0.0245(10) Uani 1 1 d . . . . .
C45 C 0.6297(4) 0.8447(3) 0.8696(3) 0.0301(11) Uani 1 1 d . . . . .
H45 H 0.595110 0.847580 0.813742 0.036 Uiso 1 1 calc R U . . .
C46 C 0.7647(5) 0.8590(4) 0.9024(3) 0.0387(13) Uani 1 1 d . . . . .
H46 H 0.822061 0.872284 0.869530 0.046 Uiso 1 1 calc R U . . .
C47 C 0.8152(5) 0.8536(4) 0.9836(4) 0.0507(16) Uani 1 1 d . . . . .
H47 H 0.907837 0.863338 1.006808 0.061 Uiso 1 1 calc R U . . .
C48 C 0.7316(5) 0.8341(4) 1.0309(3) 0.0502(15) Uani 1 1 d . . . . .
H48 H 0.767096 0.829643 1.086470 0.060 Uiso 1 1 calc R U . . .
C49 C 0.5954(5) 0.8210(4) 0.9982(3) 0.0361(12) Uani 1 1 d . . . . .
H49 H 0.538548 0.808629 1.031507 0.043 Uiso 1 1 calc R U . . .
C50 C 0.2901(4) 0.7944(3) 0.9505(3) 0.0245(10) Uani 1 1 d . . . . .
C51 C 0.2913(5) 0.8828(4) 0.9970(3) 0.0404(13) Uani 1 1 d . . . . .
H51 H 0.334180 0.941833 0.986270 0.049 Uiso 1 1 calc R U . . .
C52 C 0.2308(6) 0.8862(4) 1.0589(3) 0.0468(14) Uani 1 1 d . . . . .
H52 H 0.234431 0.947463 1.090890 0.056 Uiso 1 1 calc R U . . .
C53 C 0.1656(4) 0.8026(4) 1.0749(3) 0.0323(11) Uani 1 1 d . . . . .
H53 H 0.121774 0.805633 1.116384 0.039 Uiso 1 1 calc R U . . .
C54 C 0.1649(5) 0.7137(4) 1.0293(3) 0.0392(13) Uani 1 1 d . . . . .
H54 H 0.122153 0.654863 1.040367 0.047 Uiso 1 1 calc R U . . .
C55 C 0.2261(4) 0.7099(4) 0.9676(3) 0.0311(11) Uani 1 1 d . . . . .
H55 H 0.224261 0.648396 0.936539 0.037 Uiso 1 1 calc R U . . .
C56 C 0.3145(4) 0.8996(3) 0.8246(3) 0.0264(10) Uani 1 1 d . . . . .
C57 C 0.1790(5) 0.8998(4) 0.7927(3) 0.0376(12) Uani 1 1 d . . . . .
H57 H 0.118475 0.843326 0.791911 0.045 Uiso 1 1 calc R U . . .
C58 C 0.1321(6) 0.9812(4) 0.7623(3) 0.0443(14) Uani 1 1 d . . . . .
H58 H 0.040024 0.980892 0.742241 0.053 Uiso 1 1 calc R U . . .
C59 C 0.2192(6) 1.0622(4) 0.7615(3) 0.0449(14) Uani 1 1 d . . . . .
H59 H 0.187704 1.117850 0.740231 0.054 Uiso 1 1 calc R U . . .
C60 C 0.3516(6) 1.0623(4) 0.7912(3) 0.0414(13) Uani 1 1 d . . . . .
H60 H 0.411485 1.118298 0.790128 0.050 Uiso 1 1 calc R U . . .
C61 C 0.3998(5) 0.9824(3) 0.8230(3) 0.0317(11) Uani 1 1 d . . . . .
H61 H 0.492106 0.984350 0.843759 0.038 Uiso 1 1 calc R U . . .
N1 N 0.5279(3) 0.6327(3) 0.8026(2) 0.0208(8) Uani 1 1 d . . . . .
N2 N 0.5228(3) 0.7006(3) 0.6816(2) 0.0249(9) Uani 1 1 d . . . . .
N3 N 0.3950(3) 0.7136(3) 0.6846(2) 0.0238(8) Uani 1 1 d . . . . .
O1 O 0.0362(3) 0.6550(3) 0.7320(2) 0.0474(10) Uani 1 1 d . . . . .
P1 P 0.28338(10) 0.48587(8) 0.69710(7) 0.0201(3) Uani 1 1 d . . . . .
P2 P 0.36766(11) 0.79069(8) 0.86662(7) 0.0221(3) Uani 1 1 d . . . . .
Ru1 Ru 0.32455(3) 0.64308(3) 0.77537(2) 0.01988(13) Uani 1 1 d . . . . .
H H 0.310(4) 0.582(3) 0.851(2) 0.024 Uiso 1 1 d . U . . .
S003 S 0.74814(10) 0.64995(9) 0.76174(7) 0.0280(3) 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 1.384(6) . ?
C1 C6 1.414(6) . ?
C1 N1 1.394(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(6) . ?
C6 S003 1.742(5) . ?
C7 N1 1.333(5) . ?
C7 N2 1.321(5) . ?
C7 S003 1.760(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.463(6) . ?
C8 N3 1.296(5) . ?
C9 C10 1.417(6) . ?
C9 C22 1.414(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(7) . ?
C12 C13 1.431(7) . ?
C12 C23 1.430(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.334(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.444(7) . ?
C15 C16 1.398(7) . ?
C15 C24 1.417(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(7) . ?
C19 C20 1.434(7) . ?
C19 C24 1.427(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.339(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.445(6) . ?
C22 C23 1.421(6) . ?
C23 C24 1.422(6) . ?
C25 O1 1.168(5) . ?
C25 Ru1 1.823(5) . ?
C26 C27 1.394(6) . ?
C26 C31 1.402(6) . ?
C26 P1 1.825(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.380(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.386(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.394(6) . ?
C32 C37 1.405(6) . ?
C32 P1 1.833(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.383(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.378(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.377(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.397(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.397(6) . ?
C38 C43 1.393(6) . ?
C38 P1 1.831(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.390(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.372(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.382(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.380(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.398(6) . ?
C44 C49 1.392(6) . ?
C44 P2 1.821(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.382(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.384(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.378(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.395(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.383(6) . ?
C50 C55 1.385(6) . ?
C50 P2 1.842(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.381(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.373(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.383(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.383(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.404(6) . ?
C56 C61 1.385(6) . ?
C56 P2 1.833(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.387(7) . ?
C58 H58 0.9500 . ?
C58 C59 1.374(8) . ?
C59 H59 0.9500 . ?
C59 C60 1.368(8) . ?
C60 H60 0.9500 . ?
C60 C61 1.383(7) . ?
C61 H61 0.9500 . ?
N1 Ru1 2.116(3) . ?
N2 N3 1.404(5) . ?
N3 Ru1 2.182(4) . ?
P1 Ru1 2.3614(11) . ?
P2 Ru1 2.3592(11) . ?
Ru1 H 1.67(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 119.8(4) . . ?
C2 C1 N1 126.5(4) . . ?
N1 C1 C6 113.6(4) . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 119.1(4) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.9(5) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.9(4) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 120.7 . . ?
C6 C5 C4 118.6(4) . . ?
C6 C5 H5 120.7 . . ?
C1 C6 S003 110.4(3) . . ?
C5 C6 C1 120.7(4) . . ?
C5 C6 S003 128.8(3) . . ?
N1 C7 S003 114.0(3) . . ?
N2 C7 N1 127.5(4) . . ?
N2 C7 S003 118.4(3) . . ?
C9 C8 H8 114.8 . . ?
N3 C8 H8 114.8 . . ?
N3 C8 C9 130.4(4) . . ?
C10 C9 C8 121.8(4) . . ?
C22 C9 C8 119.5(4) . . ?
C22 C9 C10 118.6(4) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(5) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 118.7 . . ?
C10 C11 C12 122.6(4) . . ?
C12 C11 H11 118.7 . . ?
C11 C12 C13 122.9(4) . . ?
C11 C12 C23 118.3(4) . . ?
C23 C12 C13 118.8(5) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.7(5) . . ?
C14 C13 H13 119.1 . . ?
C13 C14 H14 119.1 . . ?
C13 C14 C15 121.8(5) . . ?
C15 C14 H14 119.1 . . ?
C16 C15 C14 122.7(5) . . ?
C16 C15 C24 119.8(4) . . ?
C24 C15 C14 117.5(5) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.7(5) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(5) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.5(5) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C20 123.3(4) . . ?
C18 C19 C24 119.0(5) . . ?
C24 C19 C20 117.6(4) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 C19 122.5(4) . . ?
C21 C20 H20 118.8 . . ?
C20 C21 H21 119.1 . . ?
C20 C21 C22 121.8(4) . . ?
C22 C21 H21 119.1 . . ?
C9 C22 C21 122.8(4) . . ?
C9 C22 C23 120.3(4) . . ?
C23 C22 C21 116.9(4) . . ?
C22 C23 C12 119.7(4) . . ?
C22 C23 C24 121.5(4) . . ?
C24 C23 C12 118.8(4) . . ?
C15 C24 C19 119.0(4) . . ?
C15 C24 C23 121.3(4) . . ?
C23 C24 C19 119.7(4) . . ?
O1 C25 Ru1 178.7(5) . . ?
C27 C26 C31 118.6(4) . . ?
C27 C26 P1 121.8(4) . . ?
C31 C26 P1 119.0(3) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.3(5) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.6(5) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.9(4) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.1(5) . . ?
C31 C30 H30 119.9 . . ?
C26 C31 H31 119.8 . . ?
C30 C31 C26 120.4(4) . . ?
C30 C31 H31 119.8 . . ?
C33 C32 C37 118.4(4) . . ?
C33 C32 P1 121.7(3) . . ?
C37 C32 P1 119.8(3) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(5) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.1(5) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 120.3 . . ?
C36 C35 C34 119.3(5) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.7(5) . . ?
C37 C36 H36 119.7 . . ?
C32 C37 H37 120.0 . . ?
C36 C37 C32 120.0(4) . . ?
C36 C37 H37 120.0 . . ?
C39 C38 P1 124.6(4) . . ?
C43 C38 C39 118.2(4) . . ?
C43 C38 P1 117.2(3) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 C38 121.0(5) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.7(5) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.1(5) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.6(5) . . ?
C43 C42 H42 119.7 . . ?
C38 C43 H43 119.8 . . ?
C42 C43 C38 120.4(4) . . ?
C42 C43 H43 119.8 . . ?
C45 C44 P2 119.1(3) . . ?
C49 C44 C45 118.2(4) . . ?
C49 C44 P2 122.0(3) . . ?
C44 C45 H45 119.1 . . ?
C46 C45 C44 121.8(5) . . ?
C46 C45 H45 119.1 . . ?
C45 C46 H46 120.4 . . ?
C45 C46 C47 119.1(5) . . ?
C47 C46 H46 120.4 . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.2(5) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 119.7 . . ?
C47 C48 C49 120.7(5) . . ?
C49 C48 H48 119.7 . . ?
C44 C49 C48 119.9(5) . . ?
C44 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C51 C50 C55 118.1(4) . . ?
C51 C50 P2 120.6(4) . . ?
C55 C50 P2 121.3(3) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 C50 120.8(5) . . ?
C52 C51 H51 119.6 . . ?
C51 C52 H52 119.5 . . ?
C53 C52 C51 121.1(5) . . ?
C53 C52 H52 119.5 . . ?
C52 C53 H53 120.7 . . ?
C52 C53 C54 118.6(4) . . ?
C54 C53 H53 120.7 . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.5(5) . . ?
C55 C54 H54 119.8 . . ?
C50 C55 H55 119.5 . . ?
C54 C55 C50 121.0(4) . . ?
C54 C55 H55 119.5 . . ?
C57 C56 P2 118.2(4) . . ?
C61 C56 C57 117.8(5) . . ?
C61 C56 P2 124.0(4) . . ?
C56 C57 H57 119.5 . . ?
C58 C57 C56 121.0(5) . . ?
C58 C57 H57 119.5 . . ?
C57 C58 H58 120.1 . . ?
C59 C58 C57 119.8(5) . . ?
C59 C58 H58 120.1 . . ?
C58 C59 H59 120.1 . . ?
C60 C59 C58 119.7(5) . . ?
C60 C59 H59 120.1 . . ?
C59 C60 H60 119.4 . . ?
C59 C60 C61 121.2(5) . . ?
C61 C60 H60 119.4 . . ?
C56 C61 H61 119.8 . . ?
C60 C61 C56 120.4(5) . . ?
C60 C61 H61 119.8 . . ?
C1 N1 Ru1 136.1(3) . . ?
C7 N1 C1 112.3(3) . . ?
C7 N1 Ru1 111.5(3) . . ?
C7 N2 N3 109.4(3) . . ?
C8 N3 N2 117.4(4) . . ?
C8 N3 Ru1 127.2(3) . . ?
N2 N3 Ru1 115.4(3) . . ?
C26 P1 C32 101.7(2) . . ?
C26 P1 C38 105.6(2) . . ?
C26 P1 Ru1 112.02(14) . . ?
C32 P1 Ru1 117.95(15) . . ?
C38 P1 C32 102.2(2) . . ?
C38 P1 Ru1 115.69(16) . . ?
C44 P2 C50 104.0(2) . . ?
C44 P2 C56 105.1(2) . . ?
C44 P2 Ru1 112.05(14) . . ?
C50 P2 Ru1 117.83(15) . . ?
C56 P2 C50 99.4(2) . . ?
C56 P2 Ru1 116.72(14) . . ?
C25 Ru1 N1 178.19(16) . . ?
C25 Ru1 N3 103.71(17) . . ?
C25 Ru1 P1 90.81(14) . . ?
C25 Ru1 P2 90.35(14) . . ?
C25 Ru1 H 91.0(14) . . ?
N1 Ru1 N3 74.87(13) . . ?
N1 Ru1 P1 88.15(10) . . ?
N1 Ru1 P2 90.85(9) . . ?
N1 Ru1 H 90.4(13) . . ?
N3 Ru1 P1 92.73(10) . . ?
N3 Ru1 P2 93.29(10) . . ?
N3 Ru1 H 165.1(14) . . ?
P1 Ru1 H 84.8(13) . . ?
P2 Ru1 P1 173.41(4) . . ?
P2 Ru1 H 88.7(13) . . ?
C6 S003 C7 89.6(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
C1 C2 C3 C4 -0.5(7) . . . . ?
C1 C6 S003 C7 1.3(3) . . . . ?
C2 C1 C6 C5 1.9(7) . . . . ?
C2 C1 C6 S003 -177.1(3) . . . . ?
C2 C1 N1 C7 175.9(4) . . . . ?
C2 C1 N1 Ru1 -6.2(7) . . . . ?
C2 C3 C4 C5 0.5(8) . . . . ?
C3 C4 C5 C6 0.7(7) . . . . ?
C4 C5 C6 C1 -1.9(7) . . . . ?
C4 C5 C6 S003 177.0(4) . . . . ?
C5 C6 S003 C7 -177.6(5) . . . . ?
C6 C1 C2 C3 -0.7(7) . . . . ?
C6 C1 N1 C7 0.1(5) . . . . ?
C6 C1 N1 Ru1 178.1(3) . . . . ?
C7 N2 N3 C8 172.0(4) . . . . ?
C7 N2 N3 Ru1 -10.7(4) . . . . ?
C8 C9 C10 C11 175.9(4) . . . . ?
C8 C9 C22 C21 6.6(6) . . . . ?
C8 C9 C22 C23 -175.7(4) . . . . ?
C9 C8 N3 N2 4.7(7) . . . . ?
C9 C8 N3 Ru1 -172.3(3) . . . . ?
C9 C10 C11 C12 0.0(7) . . . . ?
C9 C22 C23 C12 -0.5(6) . . . . ?
C9 C22 C23 C24 -179.1(4) . . . . ?
C10 C9 C22 C21 -177.5(4) . . . . ?
C10 C9 C22 C23 0.2(6) . . . . ?
C10 C11 C12 C13 179.4(4) . . . . ?
C10 C11 C12 C23 -0.4(7) . . . . ?
C11 C12 C13 C14 179.4(5) . . . . ?
C11 C12 C23 C22 0.6(6) . . . . ?
C11 C12 C23 C24 179.2(4) . . . . ?
C12 C13 C14 C15 1.5(8) . . . . ?
C12 C23 C24 C15 1.5(6) . . . . ?
C12 C23 C24 C19 -178.4(4) . . . . ?
C13 C12 C23 C22 -179.1(4) . . . . ?
C13 C12 C23 C24 -0.6(6) . . . . ?
C13 C14 C15 C16 178.0(5) . . . . ?
C13 C14 C15 C24 -0.6(7) . . . . ?
C14 C15 C16 C17 -179.1(5) . . . . ?
C14 C15 C24 C19 179.0(4) . . . . ?
C14 C15 C24 C23 -0.9(6) . . . . ?
C15 C16 C17 C18 0.7(7) . . . . ?
C16 C15 C24 C19 0.3(6) . . . . ?
C16 C15 C24 C23 -179.5(4) . . . . ?
C16 C17 C18 C19 -0.7(8) . . . . ?
C17 C18 C19 C20 179.2(5) . . . . ?
C17 C18 C19 C24 0.6(7) . . . . ?
C18 C19 C20 C21 -179.2(5) . . . . ?
C18 C19 C24 C15 -0.4(6) . . . . ?
C18 C19 C24 C23 179.5(4) . . . . ?
C19 C20 C21 C22 -0.6(8) . . . . ?
C20 C19 C24 C15 -179.0(4) . . . . ?
C20 C19 C24 C23 0.8(6) . . . . ?
C20 C21 C22 C9 179.2(4) . . . . ?
C20 C21 C22 C23 1.5(7) . . . . ?
C21 C22 C23 C12 177.3(4) . . . . ?
C21 C22 C23 C24 -1.3(6) . . . . ?
C22 C9 C10 C11 0.1(6) . . . . ?
C22 C23 C24 C15 180.0(4) . . . . ?
C22 C23 C24 C19 0.1(6) . . . . ?
C23 C12 C13 C14 -0.9(7) . . . . ?
C24 C15 C16 C17 -0.5(7) . . . . ?
C24 C19 C20 C21 -0.6(7) . . . . ?
C26 C27 C28 C29 -2.2(7) . . . . ?
C27 C26 C31 C30 -1.9(6) . . . . ?
C27 C26 P1 C32 147.7(4) . . . . ?
C27 C26 P1 C38 41.4(4) . . . . ?
C27 C26 P1 Ru1 -85.4(3) . . . . ?
C27 C28 C29 C30 -0.2(7) . . . . ?
C28 C29 C30 C31 1.5(7) . . . . ?
C29 C30 C31 C26 -0.5(7) . . . . ?
C31 C26 C27 C28 3.2(6) . . . . ?
C31 C26 P1 C32 -40.5(4) . . . . ?
C31 C26 P1 C38 -146.9(3) . . . . ?
C31 C26 P1 Ru1 86.4(3) . . . . ?
C32 C33 C34 C35 0.2(9) . . . . ?
C33 C32 C37 C36 2.0(7) . . . . ?
C33 C32 P1 C26 108.0(4) . . . . ?
C33 C32 P1 C38 -143.0(4) . . . . ?
C33 C32 P1 Ru1 -15.0(5) . . . . ?
C33 C34 C35 C36 0.6(9) . . . . ?
C34 C35 C36 C37 0.0(8) . . . . ?
C35 C36 C37 C32 -1.3(8) . . . . ?
C37 C32 C33 C34 -1.5(7) . . . . ?
C37 C32 P1 C26 -68.5(4) . . . . ?
C37 C32 P1 C38 40.5(4) . . . . ?
C37 C32 P1 Ru1 168.6(3) . . . . ?
C38 C39 C40 C41 0.1(8) . . . . ?
C39 C38 C43 C42 -1.0(7) . . . . ?
C39 C38 P1 C26 16.9(5) . . . . ?
C39 C38 P1 C32 -89.2(4) . . . . ?
C39 C38 P1 Ru1 141.4(4) . . . . ?
C39 C40 C41 C42 -1.3(8) . . . . ?
C40 C41 C42 C43 1.3(8) . . . . ?
C41 C42 C43 C38 -0.2(7) . . . . ?
C43 C38 C39 C40 1.0(7) . . . . ?
C43 C38 P1 C26 -164.4(3) . . . . ?
C43 C38 P1 C32 89.6(4) . . . . ?
C43 C38 P1 Ru1 -39.9(4) . . . . ?
C44 C45 C46 C47 0.7(7) . . . . ?
C45 C44 C49 C48 -0.2(7) . . . . ?
C45 C44 P2 C50 -170.8(4) . . . . ?
C45 C44 P2 C56 -66.8(4) . . . . ?
C45 C44 P2 Ru1 60.9(4) . . . . ?
C45 C46 C47 C48 0.1(8) . . . . ?
C46 C47 C48 C49 -0.9(9) . . . . ?
C47 C48 C49 C44 1.0(8) . . . . ?
C49 C44 C45 C46 -0.7(7) . . . . ?
C49 C44 P2 C50 19.0(4) . . . . ?
C49 C44 P2 C56 123.0(4) . . . . ?
C49 C44 P2 Ru1 -109.3(4) . . . . ?
C50 C51 C52 C53 -1.4(9) . . . . ?
C51 C50 C55 C54 0.1(7) . . . . ?
C51 C50 P2 C44 67.2(4) . . . . ?
C51 C50 P2 C56 -41.0(4) . . . . ?
C51 C50 P2 Ru1 -168.1(3) . . . . ?
C51 C52 C53 C54 2.0(8) . . . . ?
C52 C53 C54 C55 -1.6(8) . . . . ?
C53 C54 C55 C50 0.5(8) . . . . ?
C55 C50 C51 C52 0.3(8) . . . . ?
C55 C50 P2 C44 -114.5(4) . . . . ?
C55 C50 P2 C56 137.2(4) . . . . ?
C55 C50 P2 Ru1 10.2(4) . . . . ?
C56 C57 C58 C59 1.6(7) . . . . ?
C57 C56 C61 C60 0.4(7) . . . . ?
C57 C56 P2 C44 -170.5(4) . . . . ?
C57 C56 P2 C50 -63.2(4) . . . . ?
C57 C56 P2 Ru1 64.6(4) . . . . ?
C57 C58 C59 C60 -0.6(8) . . . . ?
C58 C59 C60 C61 -0.5(8) . . . . ?
C59 C60 C61 C56 0.6(7) . . . . ?
C61 C56 C57 C58 -1.5(7) . . . . ?
C61 C56 P2 C44 8.9(4) . . . . ?
C61 C56 P2 C50 116.2(4) . . . . ?
C61 C56 P2 Ru1 -115.9(4) . . . . ?
N1 C1 C2 C3 -176.1(4) . . . . ?
N1 C1 C6 C5 177.9(4) . . . . ?
N1 C1 C6 S003 -1.1(5) . . . . ?
N1 C7 N2 N3 3.2(6) . . . . ?
N1 C7 S003 C6 -1.3(3) . . . . ?
N2 C7 N1 C1 -175.5(4) . . . . ?
N2 C7 N1 Ru1 6.0(6) . . . . ?
N2 C7 S003 C6 175.4(4) . . . . ?
N3 C8 C9 C10 28.8(7) . . . . ?
N3 C8 C9 C22 -155.4(4) . . . . ?
P1 C26 C27 C28 175.0(3) . . . . ?
P1 C26 C31 C30 -173.9(4) . . . . ?
P1 C32 C33 C34 -178.0(4) . . . . ?
P1 C32 C37 C36 178.6(4) . . . . ?
P1 C38 C39 C40 179.8(4) . . . . ?
P1 C38 C43 C42 -179.8(4) . . . . ?
P2 C44 C45 C46 -171.3(4) . . . . ?
P2 C44 C49 C48 170.1(4) . . . . ?
P2 C50 C51 C52 178.6(4) . . . . ?
P2 C50 C55 C54 -178.1(4) . . . . ?
P2 C56 C57 C58 177.9(4) . . . . ?
P2 C56 C61 C60 -179.0(3) . . . . ?
S003 C7 N1 C1 0.9(5) . . . . ?
S003 C7 N1 Ru1 -177.57(18) . . . . ?
S003 C7 N2 N3 -173.1(3) . . . . ?

_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 2.737
_oxdiff_exptl_absorpt_empirical_full_min 0.417
####################################################################### 
# 
# 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_5a
_database_code_depnum_ccdc_archive 'CCDC 1943130'
loop_
_audit_author_name
_audit_author_address
'Kausikisankar Pramanik'
;Jadavpur University
India
;
_audit_update_record             
;
2019-11-30 deposited with the CCDC.	2019-12-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H43 N3 O P2 Ru S'
_chemical_formula_weight         1029.05

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'
P P 0.1023 0.0942 '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'

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

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

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

_cell_length_a                   9.6836(12)
_cell_length_b                   12.2483(15)
_cell_length_c                   21.905(3)
_cell_angle_alpha                86.801(3)
_cell_angle_beta                 86.645(3)
_cell_angle_gamma                67.402(3)
_cell_volume                     2393.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    1860
_cell_measurement_theta_min      1.802
_cell_measurement_theta_max      27.166

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_F_000             1056
_exptl_transmission_factor_min   0.977
_exptl_transmission_factor_max   0.990
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.486
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'sadabs(sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            72090
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_av_R_equivalents  0.1030
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.802
_diffrn_reflns_theta_max         27.166
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             10573
_reflns_number_gt                7993
_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       'Bruker AXS SMART APEX II'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_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)+(0.0477P)²+17.5154P] 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         10573
_refine_ls_number_parameters     612
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1249
_refine_ls_R_factor_gt           0.0958
_refine_ls_wR_factor_ref         0.2278
_refine_ls_wR_factor_gt          0.2130
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_restrained_S_all      1.144
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.65490(6) 0.32355(6) 0.28021(2) 0.03732(18) Uani 1 1 d . . . . .
P1 P 0.72922(19) 0.15717(19) 0.35126(8) 0.0446(5) Uani 1 1 d D . . . .
N1 N 0.7996(7) 0.3933(6) 0.3223(3) 0.0482(16) Uani 1 1 d . . . . .
O1 O 0.3666(6) 0.4457(7) 0.3512(3) 0.076(2) Uani 1 1 d . . . . .
C1 C 0.7971(9) 0.4661(9) 0.3692(4) 0.065(3) Uani 1 1 d . . . . .
P2 P 0.58524(18) 0.48129(16) 0.20538(7) 0.0333(4) Uani 1 1 d . . . . .
N2 N 0.9749(6) 0.2831(6) 0.2468(3) 0.0483(16) Uani 1 1 d . . . . .
C2 C 0.6832(13) 0.5153(12) 0.4105(5) 0.098(4) Uani 1 1 d . U . . .
H2 H 0.594921 0.502288 0.409279 0.118 Uiso 1 1 calc R U . . .
N3 N 0.8564(6) 0.2531(5) 0.2326(3) 0.0376(13) Uani 1 1 d . . . . .
C3 C 0.7011(17) 0.5866(14) 0.4554(6) 0.124(5) Uani 1 1 d . U . . .
H3 H 0.622062 0.622558 0.483065 0.148 Uiso 1 1 calc R U . . .
S004 S 1.0648(3) 0.4027(2) 0.32018(12) 0.0692(7) Uani 1 1 d . . . . .
C4 C 0.8302(17) 0.6040(13) 0.4592(6) 0.113(5) Uani 1 1 d . U . . .
H4 H 0.837727 0.652851 0.488747 0.135 Uiso 1 1 calc R U . . .
C5 C 0.9492(17) 0.5506(12) 0.4201(6) 0.106(4) Uani 1 1 d . . . . .
H5 H 1.039071 0.560022 0.423975 0.127 Uiso 1 1 calc R U . . .
C6 C 0.9351(11) 0.4823(9) 0.3746(4) 0.074(3) Uani 1 1 d . . . . .
C7 C 0.9335(8) 0.3503(8) 0.2915(3) 0.0473(19) Uani 1 1 d . . . . .
C8 C 0.8680(8) 0.1833(7) 0.1892(3) 0.0443(17) Uani 1 1 d . . . . .
H8 H 0.955763 0.150728 0.165344 0.053 Uiso 1 1 calc R U . . .
C9 C 0.7370(8) 0.1586(6) 0.1797(3) 0.0380(15) Uani 1 1 d . . . . .
C10 C 0.6091(8) 0.2181(6) 0.2183(3) 0.0413(16) Uani 1 1 d . . . . .
C11 C 0.4830(8) 0.1934(7) 0.2108(4) 0.0498(19) Uani 1 1 d . . . . .
H11 H 0.397647 0.232438 0.234955 0.060 Uiso 1 1 calc R U . . .
C12 C 0.4766(9) 0.1143(7) 0.1695(4) 0.055(2) Uani 1 1 d . . . . .
C13 C 0.3454(11) 0.0866(8) 0.1639(5) 0.075(3) Uani 1 1 d . . . . .
H13 H 0.260151 0.124991 0.188187 0.090 Uiso 1 1 calc R U . . .
C14 C 0.3433(12) 0.0066(9) 0.1244(5) 0.076(3) Uani 1 1 d . . . . .
H14 H 0.256397 -0.008021 0.122158 0.091 Uiso 1 1 calc R U . . .
C15 C 0.4685(13) -0.0556(8) 0.0863(5) 0.074(3) Uani 1 1 d . . . . .
C16 C 0.4719(17) -0.1439(10) 0.0467(6) 0.097(4) Uani 1 1 d . . . . .
H16 H 0.387540 -0.161861 0.044065 0.116 Uiso 1 1 calc R U . . .
C17 C 0.5984(18) -0.2029(10) 0.0125(7) 0.103(4) Uani 1 1 d . . . . .
H17 H 0.598969 -0.261444 -0.012897 0.124 Uiso 1 1 calc R U . . .
C18 C 0.7245(14) -0.1784(9) 0.0145(5) 0.086(3) Uani 1 1 d . . . . .
H18 H 0.808664 -0.220314 -0.009602 0.103 Uiso 1 1 calc R U . . .
C19 C 0.7291(12) -0.0909(8) 0.0525(5) 0.071(3) Uani 1 1 d . . . . .
C20 C 0.8571(11) -0.0629(9) 0.0561(5) 0.073(3) Uani 1 1 d . . . . .
H20 H 0.941727 -0.101641 0.031553 0.087 Uiso 1 1 calc R U . . .
C21 C 0.8587(10) 0.0197(8) 0.0948(4) 0.062(2) Uani 1 1 d . . . . .
H21 H 0.943835 0.037298 0.095400 0.074 Uiso 1 1 calc R U . . .
C22 C 0.7337(9) 0.0798(7) 0.1343(3) 0.0468(18) Uani 1 1 d . . . . .
C23 C 0.6032(9) 0.0542(7) 0.1307(4) 0.053(2) Uani 1 1 d . . . . .
C24 C 0.5993(12) -0.0305(8) 0.0890(5) 0.068(3) Uani 1 1 d . . . . .
C25 C 0.4732(8) 0.3967(8) 0.3226(3) 0.052(2) Uani 1 1 d . . . . .
C26 C 0.7858(12) 0.1799(12) 0.4253(3) 0.0419(18) Uani 0.521(8) 1 d DG . P A 1
C27 C 0.9326(11) 0.1678(11) 0.4326(5) 0.062(4) Uani 0.521(8) 1 d G . P A 1
H27 H 1.004212 0.139093 0.401112 0.074 Uiso 0.521(8) 1 calc R U P A 1
C28 C 0.9725(12) 0.1986(13) 0.4871(6) 0.076(4) Uani 0.521(8) 1 d G . P A 1
H28 H 1.070709 0.190530 0.492058 0.091 Uiso 0.521(8) 1 calc R U P A 1
C29 C 0.8655(17) 0.2416(13) 0.5342(4) 0.076(4) Uani 0.521(8) 1 d G . P A 1
H29 H 0.892116 0.262197 0.570700 0.091 Uiso 0.521(8) 1 calc R U P A 1
C30 C 0.7186(15) 0.2537(13) 0.5269(4) 0.079(6) Uani 0.521(8) 1 d G . P A 1
H30 H 0.647024 0.282428 0.558396 0.095 Uiso 0.521(8) 1 calc R U P A 1
C31 C 0.6788(11) 0.2229(13) 0.4724(4) 0.056(3) Uani 0.521(8) 1 d G . P A 1
H31 H 0.580525 0.230991 0.467450 0.067 Uiso 0.521(8) 1 calc R U P A 1
C38 C 0.8752(9) 0.0146(7) 0.3240(5) 0.037(3) Uani 0.537(9) 1 d DG . P A 1
C39 C 0.8614(10) -0.0938(9) 0.3212(6) 0.061(4) Uani 0.537(9) 1 d G . P A 1
H39 H 0.772032 -0.101269 0.334042 0.073 Uiso 0.537(9) 1 calc R U P A 1
C40 C 0.9810(13) -0.1911(8) 0.2993(6) 0.072(4) Uani 0.537(9) 1 d G . P A 1
H40 H 0.971766 -0.263655 0.297363 0.086 Uiso 0.537(9) 1 calc R U P A 1
C41 C 1.1146(11) -0.1800(10) 0.2801(7) 0.086(8) Uani 0.537(9) 1 d G . P A 1
H41 H 1.194643 -0.245102 0.265394 0.103 Uiso 0.537(9) 1 calc R U P A 1
C42 C 1.1284(9) -0.0716(11) 0.2829(7) 0.078(6) Uani 0.537(9) 1 d G . P A 1
H42 H 1.217788 -0.064163 0.270103 0.094 Uiso 0.537(9) 1 calc R U P A 1
C43 C 1.0088(11) 0.0257(8) 0.3049(6) 0.065(5) Uani 0.537(9) 1 d G . P A 1
H43 H 1.018056 0.098225 0.306781 0.078 Uiso 0.537(9) 1 calc R U P A 1
C26' C 0.7826(14) 0.1932(12) 0.4266(3) 0.0419(18) Uani 0.479(8) 1 d DG . P A 2
C27' C 0.9064(13) 0.1153(10) 0.4569(5) 0.062(4) Uani 0.479(8) 1 d G . P A 2
H27' H 0.972499 0.048246 0.437620 0.074 Uiso 0.479(8) 1 calc R U P A 2
C28' C 0.9313(15) 0.1375(12) 0.5159(6) 0.076(4) Uani 0.479(8) 1 d G . P A 2
H28' H 1.014116 0.085344 0.536184 0.091 Uiso 0.479(8) 1 calc R U P A 2
C29' C 0.8324(19) 0.2377(14) 0.5447(4) 0.076(4) Uani 0.479(8) 1 d G . P A 2
H29' H 0.849106 0.252570 0.584181 0.091 Uiso 0.479(8) 1 calc R U P A 2
C30' C 0.7086(17) 0.3157(11) 0.5144(5) 0.079(6) Uani 0.479(8) 1 d G . P A 2
H30' H 0.642476 0.382700 0.533615 0.095 Uiso 0.479(8) 1 calc R U P A 2
C31' C 0.6837(13) 0.2934(11) 0.4553(5) 0.056(3) Uani 0.479(8) 1 d G . P A 2
H31' H 0.600856 0.345604 0.435051 0.067 Uiso 0.479(8) 1 calc R U P A 2
C38' C 0.9047(9) 0.0463(10) 0.3217(6) 0.037(3) Uani 0.463(9) 1 d DG . P A 2
C39' C 0.8843(11) -0.0438(13) 0.2924(7) 0.061(4) Uani 0.463(9) 1 d G . P A 2
H39' H 0.788819 -0.044204 0.290387 0.073 Uiso 0.463(9) 1 calc R U P A 2
C40' C 1.0066(16) -0.1334(13) 0.2660(7) 0.072(4) Uani 0.463(9) 1 d G . P A 2
H40' H 0.992970 -0.193664 0.246353 0.086 Uiso 0.463(9) 1 calc R U P A 2
C41' C 1.1493(13) -0.1328(13) 0.2689(8) 0.086(8) Uani 0.463(9) 1 d G . P A 2
H41' H 1.231156 -0.192670 0.251258 0.103 Uiso 0.463(9) 1 calc R U P A 2
C42' C 1.1697(8) -0.0426(14) 0.2982(8) 0.078(6) Uani 0.463(9) 1 d G . P A 2
H42' H 1.265192 -0.042215 0.300196 0.094 Uiso 0.463(9) 1 calc R U P A 2
C43' C 1.0474(12) 0.0469(11) 0.3246(7) 0.065(5) Uani 0.463(9) 1 d G . P A 2
H43' H 1.061042 0.107246 0.344230 0.078 Uiso 0.463(9) 1 calc R U P A 2
C32 C 0.5902(8) 0.0947(7) 0.3769(3) 0.0429(17) Uani 1 1 d . . . . .
C33 C 0.4457(9) 0.1476(9) 0.3626(5) 0.077(3) Uani 1 1 d . . . . .
H33 H 0.414764 0.216227 0.337851 0.092 Uiso 1 1 calc R U . . .
C34 C 0.3417(11) 0.0998(11) 0.3849(6) 0.092(4) Uani 1 1 d . . . . .
H34 H 0.241515 0.139143 0.375922 0.110 Uiso 1 1 calc R U . . .
C35 C 0.3826(12) -0.0006(9) 0.4186(4) 0.066(3) Uani 1 1 d . . . . .
H35 H 0.312495 -0.032345 0.432031 0.079 Uiso 1 1 calc R U . . .
C36 C 0.5273(14) -0.0555(9) 0.4330(5) 0.078(3) Uani 1 1 d . . . . .
H36 H 0.556914 -0.125630 0.456501 0.093 Uiso 1 1 calc R U . . .
C37 C 0.6327(11) -0.0086(7) 0.4130(4) 0.063(2) Uani 1 1 d . . . . .
H37 H 0.731711 -0.046562 0.423959 0.076 Uiso 1 1 calc R U . . .
C44 C 0.3912(7) 0.5471(6) 0.1817(3) 0.0355(15) Uani 1 1 d . . . . .
C45 C 0.3433(8) 0.6541(7) 0.1485(3) 0.0482(18) Uani 1 1 d . . . . .
H45 H 0.409615 0.691248 0.138525 0.058 Uiso 1 1 calc R U . . .
C46 C 0.1969(9) 0.7056(8) 0.1302(4) 0.059(2) Uani 1 1 d . . . . .
H46 H 0.165868 0.776696 0.107476 0.071 Uiso 1 1 calc R U . . .
C47 C 0.0978(9) 0.6528(9) 0.1453(4) 0.058(2) Uani 1 1 d . . . . .
H47 H -0.000163 0.687575 0.132576 0.070 Uiso 1 1 calc R U . . .
C48 C 0.1425(9) 0.5498(10) 0.1787(4) 0.071(3) Uani 1 1 d . . . . .
H48 H 0.074765 0.514270 0.189427 0.085 Uiso 1 1 calc R U . . .
C49 C 0.2901(9) 0.4964(8) 0.1972(4) 0.056(2) Uani 1 1 d . . . . .
H49 H 0.319687 0.425762 0.220333 0.067 Uiso 1 1 calc R U . . .
C50 C 0.6878(8) 0.4469(6) 0.1317(3) 0.0386(15) Uani 1 1 d . . . . .
C51 C 0.8336(9) 0.4392(7) 0.1256(3) 0.0496(19) Uani 1 1 d . . . . .
H51 H 0.879513 0.451477 0.159235 0.059 Uiso 1 1 calc R U . . .
C52 C 0.9131(11) 0.4132(9) 0.0698(4) 0.069(3) Uani 1 1 d . . . . .
H52 H 1.010089 0.411310 0.065628 0.083 Uiso 1 1 calc R U . . .
C53 C 0.8465(13) 0.3904(11) 0.0208(4) 0.088(4) Uani 1 1 d . . . . .
H53 H 0.899322 0.371630 -0.016521 0.105 Uiso 1 1 calc R U . . .
C54 C 0.7028(13) 0.3955(11) 0.0271(4) 0.089(4) Uani 1 1 d . . . . .
H54 H 0.658807 0.379201 -0.006011 0.106 Uiso 1 1 calc R U . . .
C55 C 0.6228(10) 0.4243(8) 0.0819(4) 0.060(2) Uani 1 1 d . . . . .
H55 H 0.524648 0.428575 0.085407 0.072 Uiso 1 1 calc R U . . .
C56 C 0.6059(8) 0.6149(7) 0.2289(3) 0.0432(17) Uani 1 1 d . . . . .
C57 C 0.5325(10) 0.6592(9) 0.2844(4) 0.070(3) Uani 1 1 d . . . . .
H57 H 0.484498 0.617083 0.307487 0.084 Uiso 1 1 calc R U . . .
C58 C 0.5297(13) 0.7622(12) 0.3055(6) 0.097(4) Uani 1 1 d . . . . .
H58 H 0.482614 0.788385 0.343139 0.117 Uiso 1 1 calc R U . . .
C59 C 0.5945(14) 0.8264(11) 0.2724(7) 0.097(4) Uani 1 1 d . . . . .
H59 H 0.587853 0.898859 0.286083 0.117 Uiso 1 1 calc R U . . .
C60 C 0.6711(13) 0.7847(10) 0.2177(6) 0.082(3) Uani 1 1 d . . . . .
H60 H 0.719863 0.827699 0.195876 0.098 Uiso 1 1 calc R U . . .
C61 C 0.6761(11) 0.6792(8) 0.1951(4) 0.062(2) Uani 1 1 d . . . . .
H61 H 0.725649 0.652338 0.157858 0.074 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C25 1.858(7) . ?
Ru1 N3 2.051(5) . ?
Ru1 C10 2.100(8) . ?
Ru1 N1 2.168(7) . ?
Ru1 P2 2.3767(18) . ?
Ru1 P1 2.397(2) . ?
P1 C26 1.810(6) . ?
P1 C38' 1.829(6) . ?
P1 C32 1.835(8) . ?
P1 C38 1.877(6) . ?
P1 C26' 1.881(6) . ?
N1 C7 1.351(9) . ?
N1 C1 1.392(11) . ?
O1 C25 1.143(9) . ?
C1 C2 1.353(14) . ?
C1 C6 1.436(14) . ?
P2 C50 1.826(7) . ?
P2 C56 1.828(8) . ?
P2 C44 1.831(6) . ?
N2 C7 1.261(10) . ?
N2 N3 1.388(8) . ?
C2 C3 1.411(16) . ?
N3 C8 1.284(9) . ?
C3 C4 1.355(19) . ?
S004 C6 1.722(11) . ?
S004 C7 1.785(8) . ?
C4 C5 1.363(18) . ?
C5 C6 1.381(15) . ?
C8 C9 1.442(10) . ?
C9 C10 1.427(9) . ?
C9 C22 1.433(11) . ?
C10 C11 1.386(10) . ?
C11 C12 1.383(11) . ?
C12 C23 1.421(11) . ?
C12 C13 1.449(12) . ?
C13 C14 1.349(14) . ?
C14 C15 1.409(14) . ?
C15 C16 1.413(15) . ?
C15 C24 1.418(14) . ?
C16 C17 1.362(18) . ?
C17 C18 1.369(17) . ?
C18 C19 1.409(14) . ?
C19 C24 1.414(14) . ?
C19 C20 1.414(15) . ?
C20 C21 1.360(13) . ?
C21 C22 1.421(11) . ?
C22 C23 1.422(11) . ?
C23 C24 1.433(13) . ?
C26 C27 1.3900 . ?
C26 C31 1.3900 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C30 C31 1.3900 . ?
C38 C39 1.3900 . ?
C38 C43 1.3900 . ?
C39 C40 1.3900 . ?
C40 C41 1.3900 . ?
C41 C42 1.3900 . ?
C42 C43 1.3900 . ?
C26' C27' 1.3900 . ?
C26' C31' 1.3900 . ?
C27' C28' 1.3900 . ?
C28' C29' 1.3900 . ?
C29' C30' 1.3900 . ?
C30' C31' 1.3900 . ?
C38' C39' 1.3900 . ?
C38' C43' 1.3900 . ?
C39' C40' 1.3900 . ?
C40' C41' 1.3900 . ?
C41' C42' 1.3900 . ?
C42' C43' 1.3900 . ?
C32 C33 1.344(11) . ?
C32 C37 1.387(11) . ?
C33 C34 1.400(13) . ?
C34 C35 1.331(14) . ?
C35 C36 1.348(14) . ?
C36 C37 1.390(14) . ?
C44 C49 1.365(11) . ?
C44 C45 1.389(10) . ?
C45 C46 1.386(10) . ?
C46 C47 1.365(13) . ?
C47 C48 1.353(13) . ?
C48 C49 1.398(11) . ?
C50 C51 1.377(10) . ?
C50 C55 1.383(10) . ?
C51 C52 1.389(11) . ?
C52 C53 1.378(14) . ?
C53 C54 1.368(15) . ?
C54 C55 1.376(12) . ?
C56 C61 1.385(12) . ?
C56 C57 1.398(11) . ?
C57 C58 1.357(14) . ?
C58 C59 1.342(18) . ?
C59 C60 1.385(16) . ?
C60 C61 1.393(13) . ?

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
C25 Ru1 N3 176.4(3) . . ?
C25 Ru1 C10 103.9(3) . . ?
N3 Ru1 C10 78.6(3) . . ?
C25 Ru1 N1 102.4(3) . . ?
N3 Ru1 N1 75.2(2) . . ?
C10 Ru1 N1 153.7(2) . . ?
C25 Ru1 P2 89.9(3) . . ?
N3 Ru1 P2 87.42(16) . . ?
C10 Ru1 P2 88.87(18) . . ?
N1 Ru1 P2 91.52(17) . . ?
C25 Ru1 P1 92.2(3) . . ?
N3 Ru1 P1 90.59(16) . . ?
C10 Ru1 P1 88.42(19) . . ?
N1 Ru1 P1 90.25(17) . . ?
P2 Ru1 P1 176.91(7) . . ?
C26 P1 C32 99.0(4) . . ?
C38' P1 C32 113.1(5) . . ?
C26 P1 C38 106.2(6) . . ?
C32 P1 C38 95.8(4) . . ?
C38' P1 C26' 102.9(6) . . ?
C32 P1 C26' 101.0(4) . . ?
C26 P1 Ru1 116.8(4) . . ?
C38' P1 Ru1 108.0(5) . . ?
C32 P1 Ru1 118.2(2) . . ?
C38 P1 Ru1 117.5(4) . . ?
C26' P1 Ru1 112.5(4) . . ?
C7 N1 C1 112.8(7) . . ?
C7 N1 Ru1 106.8(5) . . ?
C1 N1 Ru1 140.5(6) . . ?
C2 C1 N1 126.5(9) . . ?
C2 C1 C6 119.1(9) . . ?
N1 C1 C6 114.3(8) . . ?
C50 P2 C56 105.3(4) . . ?
C50 P2 C44 101.6(3) . . ?
C56 P2 C44 99.1(3) . . ?
C50 P2 Ru1 115.1(2) . . ?
C56 P2 Ru1 114.1(2) . . ?
C44 P2 Ru1 119.5(2) . . ?
C7 N2 N3 108.2(6) . . ?
C1 C2 C3 118.7(12) . . ?
C8 N3 N2 121.7(6) . . ?
C8 N3 Ru1 118.3(5) . . ?
N2 N3 Ru1 119.9(5) . . ?
C4 C3 C2 121.8(14) . . ?
C6 S004 C7 91.2(5) . . ?
C3 C4 C5 120.6(13) . . ?
C4 C5 C6 119.4(13) . . ?
C5 C6 C1 120.4(11) . . ?
C5 C6 S004 129.9(10) . . ?
C1 C6 S004 109.7(7) . . ?
N2 C7 N1 129.8(7) . . ?
N2 C7 S004 118.1(6) . . ?
N1 C7 S004 112.0(6) . . ?
N3 C8 C9 116.1(6) . . ?
C10 C9 C22 121.6(7) . . ?
C10 C9 C8 115.7(7) . . ?
C22 C9 C8 122.7(7) . . ?
C11 C10 C9 116.6(7) . . ?
C11 C10 Ru1 132.0(6) . . ?
C9 C10 Ru1 111.3(5) . . ?
C12 C11 C10 123.9(7) . . ?
C11 C12 C23 120.1(7) . . ?
C11 C12 C13 123.0(8) . . ?
C23 C12 C13 116.8(8) . . ?
C14 C13 C12 121.9(10) . . ?
C13 C14 C15 122.2(9) . . ?
C14 C15 C16 123.4(11) . . ?
C14 C15 C24 118.4(9) . . ?
C16 C15 C24 118.2(11) . . ?
C17 C16 C15 120.3(13) . . ?
C16 C17 C18 121.8(11) . . ?
C17 C18 C19 121.1(12) . . ?
C18 C19 C24 117.5(11) . . ?
C18 C19 C20 123.0(10) . . ?
C24 C19 C20 119.5(9) . . ?
C21 C20 C19 121.3(9) . . ?
C20 C21 C22 121.8(9) . . ?
C21 C22 C23 117.8(8) . . ?
C21 C22 C9 123.1(8) . . ?
C23 C22 C9 119.0(7) . . ?
C12 C23 C22 118.7(8) . . ?
C12 C23 C24 120.6(8) . . ?
C22 C23 C24 120.7(8) . . ?
C19 C24 C15 121.1(10) . . ?
C19 C24 C23 118.9(9) . . ?
C15 C24 C23 120.0(9) . . ?
O1 C25 Ru1 174.9(8) . . ?
C27 C26 C31 120.0 . . ?
C27 C26 P1 119.8(6) . . ?
C31 C26 P1 119.8(6) . . ?
C28 C27 C26 120.0 . . ?
C27 C28 C29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C29 C30 C31 120.0 . . ?
C30 C31 C26 120.0 . . ?
C39 C38 C43 120.0 . . ?
C39 C38 P1 127.4(6) . . ?
C43 C38 P1 112.6(6) . . ?
C40 C39 C38 120.0 . . ?
C39 C40 C41 120.0 . . ?
C42 C41 C40 120.0 . . ?
C41 C42 C43 120.0 . . ?
C42 C43 C38 120.0 . . ?
C27' C26' C31' 120.0 . . ?
C27' C26' P1 121.6(7) . . ?
C31' C26' P1 117.9(7) . . ?
C28' C27' C26' 120.0 . . ?
C27' C28' C29' 120.0 . . ?
C28' C29' C30' 120.0 . . ?
C29' C30' C31' 120.0 . . ?
C30' C31' C26' 120.0 . . ?
C39' C38' C43' 120.0 . . ?
C39' C38' P1 113.0(7) . . ?
C43' C38' P1 127.0(7) . . ?
C40' C39' C38' 120.0 . . ?
C39' C40' C41' 120.0 . . ?
C42' C41' C40' 120.0 . . ?
C41' C42' C43' 120.0 . . ?
C42' C43' C38' 120.0 . . ?
C33 C32 C37 118.2(8) . . ?
C33 C32 P1 121.8(6) . . ?
C37 C32 P1 119.9(6) . . ?
C32 C33 C34 120.2(9) . . ?
C35 C34 C33 121.7(10) . . ?
C34 C35 C36 118.9(9) . . ?
C35 C36 C37 120.9(9) . . ?
C32 C37 C36 120.0(9) . . ?
C49 C44 C45 118.6(6) . . ?
C49 C44 P2 122.3(5) . . ?
C45 C44 P2 119.1(6) . . ?
C46 C45 C44 120.1(8) . . ?
C47 C46 C45 120.6(8) . . ?
C48 C47 C46 119.7(7) . . ?
C47 C48 C49 120.3(9) . . ?
C44 C49 C48 120.6(8) . . ?
C51 C50 C55 118.9(7) . . ?
C51 C50 P2 120.2(5) . . ?
C55 C50 P2 120.8(6) . . ?
C50 C51 C52 120.8(8) . . ?
C53 C52 C51 119.3(9) . . ?
C54 C53 C52 120.0(9) . . ?
C53 C54 C55 120.7(9) . . ?
C54 C55 C50 120.2(9) . . ?
C61 C56 C57 118.4(8) . . ?
C61 C56 P2 126.2(6) . . ?
C57 C56 P2 115.2(7) . . ?
C58 C57 C56 121.5(11) . . ?
C59 C58 C57 120.5(11) . . ?
C58 C59 C60 119.9(10) . . ?
C59 C60 C61 120.8(11) . . ?
C56 C61 C60 118.8(10) . . ?

_refine_diff_density_max         1.131
_refine_diff_density_min         -1.992
_refine_diff_density_rms         0.115

####################################################################### 
# 
# 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_3b
_database_code_depnum_ccdc_archive 'CCDC 1908529'
loop_
_audit_author_name
_audit_author_address
'Kausikisankar Pramanik'
;Jadavpur University
India
;
_audit_update_record             
;
2019-11-30 deposited with the CCDC.	2019-12-13 downloaded from the CCDC.
;
_audit_creation_date             2019-11-13
_audit_creation_method           
;
Olex2 1.3-dev
(compiled 2019.10.31 svn.r3677 for OlexSys, GUI svn.r5830)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C59 H43 N3 O P2 Ru S, 1[CH2Cl2]'
_chemical_formula_sum            'C60 H45 Cl2 N3 O P2 Ru S'
_chemical_formula_weight         1089.96
_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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   11.2036(9)
_cell_length_b                   23.8440(19)
_cell_length_c                   37.483(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10013.2(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1520
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.118
_cell_measurement_theta_min      1.708
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4464
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1219
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            118913
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.708
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5583
_reflns_number_total             8814
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker AXS SMART APEX II'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         8814
_refine_ls_number_restraints     117
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0447
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0398P)²+14.9820P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1318
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C42-C43 \\sim C42A-C43A
 with sigma of 0.02
 C45-C47 \\sim C45A-C47A
 with sigma of 0.04
 C42-C47 \\sim C42A-C47A
 with sigma of 0.02
 C42-P2 \\sim C42A-P2
 with sigma of 0.02
 C47-P2 \\sim C47A-P2
 with sigma of 0.04
 C43-C44 \\sim C43A-C44A
 with sigma of 0.02
 C44-C45 \\sim C44A-C45A
 with sigma of 0.02
 C44-C46 \\sim C44A-C46A
 with sigma of 0.04
 C45-C46 \\sim C45A-C46A
 with sigma of 0.02
 C46-C47 \\sim C46A-C47A
 with sigma of 0.02
 C42-C44 \\sim C42A-C44A
 with sigma of 0.04
 C42-C46 \\sim C42A-C46A
 with sigma of 0.04
 C43-C45 \\sim C43A-C45A
 with sigma of 0.04
 C43-C47 \\sim C43A-C47A
 with sigma of 0.04
 C43-P2 \\sim C43A-P2
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C45A \\sim C45: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.002 within 2A
C42 \\sim C42A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.002 within 2A
Uanis(C45) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.002
Uanis(C42) \\sim Ueq, Uanis(C42A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C42, C43, C46, C44, C47, C45
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.001
 C43A, C47A, C46A, H43A, C42A, C44A, H46A, H44A, H47A, C45A, H45A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C43A)=Sof(H43A)=Sof(C44A)=Sof(H44A)=Sof(C45A)=Sof(H45A)=Sof(C46A)=
 Sof(H46A)=Sof(C47A)=Sof(H47A)=Sof(C42A)=1-FVAR(1)
 Sof(C42)=Sof(C43)=Sof(H43)=Sof(C44)=Sof(H44)=Sof(C45)=Sof(H45)=Sof(C46)=
 Sof(H46)=Sof(C47)=Sof(H47)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), 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), C43A(H43A), C44A(H44A),
 C45A(H45A), C46A(H46A), C47A(H47A)
;
_atom_sites_solution_hydrogens   geom
_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
C2 C 0.1074(5) 0.5088(2) 0.31614(14) 0.0593(15) Uani 1 1 d . . . . .
H2 H 0.062249 0.535369 0.328292 0.071 Uiso 1 1 calc R U . . .
C3 C 0.0526(6) 0.4682(3) 0.29547(17) 0.0745(18) Uani 1 1 d . . . . .
H3 H -0.030090 0.468400 0.293228 0.089 Uiso 1 1 calc R U . . .
C4 C 0.1177(7) 0.4276(3) 0.27817(18) 0.085(2) Uani 1 1 d . . . . .
H4 H 0.078599 0.400289 0.264817 0.102 Uiso 1 1 calc R U . . .
C5 C 0.2394(7) 0.4269(3) 0.28047(18) 0.082(2) Uani 1 1 d . . . . .
H5 H 0.283577 0.399428 0.268866 0.099 Uiso 1 1 calc R U . . .
C6 C 0.2951(5) 0.4677(2) 0.30022(15) 0.0625(16) Uani 1 1 d . . . . .
C1 C 0.2314(5) 0.5092(2) 0.31841(12) 0.0467(12) Uani 1 1 d . . . . .
C7 C 0.4162(5) 0.5365(2) 0.33382(13) 0.0468(13) Uani 1 1 d . . . . .
C8 C 0.5477(4) 0.63881(19) 0.38321(12) 0.0411(12) Uani 1 1 d . . . . .
H8 H 0.625514 0.626979 0.378920 0.049 Uiso 1 1 calc R U . . .
C9 C 0.5343(4) 0.6881(2) 0.40527(12) 0.0392(11) Uani 1 1 d . . . . .
C10 C 0.7586(5) 0.7001(2) 0.40083(15) 0.0598(15) Uani 1 1 d . . . . .
H10 H 0.764606 0.670063 0.385080 0.072 Uiso 1 1 calc R U . . .
C11 C 0.8582(5) 0.7290(3) 0.40992(17) 0.0724(18) Uani 1 1 d . . . . .
H11 H 0.931250 0.718415 0.400222 0.087 Uiso 1 1 calc R U . . .
C12 C 0.8538(6) 0.7741(3) 0.43344(18) 0.081(2) Uani 1 1 d . . . . .
H12 H 0.923310 0.793575 0.439023 0.097 Uiso 1 1 calc R U . . .
C13 C 0.7492(5) 0.7897(3) 0.44813(17) 0.0745(18) Uani 1 1 d . . . . .
H13 H 0.746887 0.819611 0.464026 0.089 Uiso 1 1 calc R U . . .
C14 C 0.5354(5) 0.7759(2) 0.45470(14) 0.0591(15) Uani 1 1 d . . . . .
H14 H 0.535609 0.803668 0.472106 0.071 Uiso 1 1 calc R U . . .
C15 C 0.3218(5) 0.7688(2) 0.46300(14) 0.0578(15) Uani 1 1 d . . . . .
H15 H 0.326112 0.794961 0.481329 0.069 Uiso 1 1 calc R U . . .
C16 C 0.2163(5) 0.7473(2) 0.45344(12) 0.0513(13) Uani 1 1 d . . . . .
H16 H 0.147222 0.758237 0.465293 0.062 Uiso 1 1 calc R U . . .
C17 C 0.2097(4) 0.7079(2) 0.42532(12) 0.0417(11) Uani 1 1 d . . . . .
H17 H 0.134450 0.695763 0.418260 0.050 Uiso 1 1 calc R U . . .
C18 C 0.3065(4) 0.68629(18) 0.40778(12) 0.0367(11) Uani 1 1 d . . . . .
C19 C 0.4222(4) 0.70800(19) 0.41818(12) 0.0379(11) Uani 1 1 d . . . . .
C20 C 0.6440(4) 0.7149(2) 0.41507(13) 0.0450(12) Uani 1 1 d . . . . .
C21 C 0.6422(5) 0.7606(2) 0.43945(14) 0.0521(13) Uani 1 1 d . . . . .
C22 C 0.4267(5) 0.7515(2) 0.44514(12) 0.0456(12) Uani 1 1 d . . . . .
C23 C 0.1208(5) 0.62896(19) 0.36634(11) 0.0411(12) Uani 1 1 d . . . . .
C24 C 0.3056(4) 0.6502(2) 0.27689(12) 0.0431(12) Uani 1 1 d . . . . .
C25 C 0.3902(5) 0.6593(3) 0.25089(14) 0.0657(16) Uani 1 1 d . . . . .
H25 H 0.454418 0.682992 0.255281 0.079 Uiso 1 1 calc R U . . .
C26 C 0.3789(6) 0.6327(3) 0.21794(15) 0.086(2) Uani 1 1 d . . . . .
H26 H 0.436332 0.638578 0.200420 0.104 Uiso 1 1 calc R U . . .
C27 C 0.2842(7) 0.5980(3) 0.21110(17) 0.083(2) Uani 1 1 d . . . . .
H27 H 0.277131 0.580459 0.189041 0.100 Uiso 1 1 calc R U . . .
C28 C 0.2009(7) 0.5895(3) 0.23669(16) 0.0757(19) Uani 1 1 d . . . . .
H28 H 0.136650 0.565754 0.232221 0.091 Uiso 1 1 calc R U . . .
C29 C 0.2106(5) 0.6157(2) 0.26929(13) 0.0531(13) Uani 1 1 d . . . . .
H29 H 0.152002 0.609913 0.286465 0.064 Uiso 1 1 calc R U . . .
C30 C 0.4378(4) 0.7280(2) 0.32118(12) 0.0406(12) Uani 1 1 d . . . . .
C31 C 0.5494(4) 0.7037(2) 0.31547(12) 0.0489(13) Uani 1 1 d . . . . .
H31 H 0.554431 0.665648 0.310118 0.059 Uiso 1 1 calc R U . . .
C32 C 0.6527(5) 0.7352(3) 0.31765(14) 0.0595(15) Uani 1 1 d . . . . .
H32 H 0.726436 0.718447 0.313691 0.071 Uiso 1 1 calc R U . . .
C33 C 0.6462(6) 0.7910(3) 0.32563(16) 0.0713(18) Uani 1 1 d . . . . .
H33 H 0.715758 0.812056 0.327451 0.086 Uiso 1 1 calc R U . . .
C34 C 0.5373(6) 0.8160(3) 0.33099(17) 0.0741(18) Uani 1 1 d . . . . .
H34 H 0.533576 0.854081 0.336374 0.089 Uiso 1 1 calc R U . . .
C35 C 0.4334(5) 0.7852(2) 0.32843(14) 0.0555(14) Uani 1 1 d . . . . .
H35 H 0.360037 0.802726 0.331574 0.067 Uiso 1 1 calc R U . . .
C36 C 0.1850(4) 0.73650(19) 0.31406(12) 0.0413(12) Uani 1 1 d . . . . .
C37 C 0.1528(5) 0.7535(2) 0.27997(13) 0.0566(14) Uani 1 1 d . . . . .
H37 H 0.192247 0.738481 0.260331 0.068 Uiso 1 1 calc R U . . .
C38 C 0.0624(6) 0.7926(2) 0.27477(17) 0.0701(18) Uani 1 1 d . . . . .
H38 H 0.041018 0.803043 0.251744 0.084 Uiso 1 1 calc R U . . .
C39 C 0.0054(5) 0.8154(3) 0.30303(18) 0.0744(19) Uani 1 1 d . . . . .
H39 H -0.055551 0.841275 0.299545 0.089 Uiso 1 1 calc R U . . .
C40 C 0.0380(6) 0.8001(3) 0.33669(19) 0.090(2) Uani 1 1 d . . . . .
H40 H 0.000274 0.816348 0.356240 0.108 Uiso 1 1 calc R U . . .
C41 C 0.1268(6) 0.7607(3) 0.34197(15) 0.0718(19) Uani 1 1 d . . . . .
H41 H 0.147152 0.750481 0.365126 0.086 Uiso 1 1 calc R U . . .
C42 C 0.266(2) 0.4885(13) 0.413(3) 0.046(4) Uani 0.261(10) 1 d D U P A 1
C43 C 0.161(2) 0.4616(9) 0.4167(7) 0.062(7) Uani 0.261(10) 1 d D . P A 1
H43 H 0.096192 0.481243 0.426228 0.075 Uiso 0.261(10) 1 calc R U P A 1
C44 C 0.145(2) 0.4052(10) 0.4071(8) 0.065(9) Uani 0.261(10) 1 d D . P A 1
H44 H 0.071462 0.387962 0.410808 0.078 Uiso 0.261(10) 1 calc R U P A 1
C45 C 0.237(2) 0.3753(10) 0.3925(10) 0.059(5) Uani 0.261(10) 1 d D U P A 1
H45 H 0.227649 0.337632 0.386589 0.071 Uiso 0.261(10) 1 calc R U P A 1
C46 C 0.3393(19) 0.4017(8) 0.3869(7) 0.071(7) Uani 0.261(10) 1 d D . P A 1
H46 H 0.403367 0.381701 0.377583 0.086 Uiso 0.261(10) 1 calc R U P A 1
C47 C 0.3540(19) 0.4589(7) 0.3946(7) 0.067(7) Uani 0.261(10) 1 d D . P A 1
H47 H 0.423417 0.477127 0.387477 0.080 Uiso 0.261(10) 1 calc R U P A 1
C48 C 0.4097(4) 0.5723(2) 0.44991(12) 0.0415(12) Uani 1 1 d . . . . .
C49 C 0.5153(5) 0.5444(3) 0.44181(15) 0.0646(16) Uani 1 1 d . . . . .
H49 H 0.516925 0.518339 0.423343 0.078 Uiso 1 1 calc R U . . .
C50 C 0.6173(5) 0.5551(3) 0.46100(19) 0.081(2) Uani 1 1 d . . . . .
H50 H 0.687222 0.535981 0.455464 0.097 Uiso 1 1 calc R U . . .
C51 C 0.6175(6) 0.5929(3) 0.48769(18) 0.088(2) Uani 1 1 d . . . . .
H51 H 0.686395 0.598721 0.501055 0.105 Uiso 1 1 calc R U . . .
C52 C 0.5169(6) 0.6227(3) 0.49508(16) 0.0747(19) Uani 1 1 d . . . . .
H52 H 0.517795 0.649893 0.512853 0.090 Uiso 1 1 calc R U . . .
C53 C 0.4133(5) 0.6125(2) 0.47617(14) 0.0568(14) Uani 1 1 d . . . . .
H53 H 0.345005 0.633083 0.481295 0.068 Uiso 1 1 calc R U . . .
C54 C 0.1558(4) 0.57314(19) 0.45619(12) 0.0411(11) Uani 1 1 d . . . . .
C55 C 0.0468(5) 0.5953(2) 0.44762(14) 0.0564(14) Uani 1 1 d . . . . .
H55 H 0.033212 0.607653 0.424433 0.068 Uiso 1 1 calc R U . . .
C56 C -0.0441(5) 0.5999(3) 0.47269(16) 0.0651(16) Uani 1 1 d . . . . .
H56 H -0.117232 0.615287 0.466193 0.078 Uiso 1 1 calc R U . . .
C57 C -0.0265(5) 0.5818(2) 0.50668(16) 0.0661(17) Uani 1 1 d . . . . .
H57 H -0.086899 0.585226 0.523550 0.079 Uiso 1 1 calc R U . . .
C58 C 0.0811(5) 0.5586(2) 0.51588(15) 0.0637(16) Uani 1 1 d . . . . .
H58 H 0.093570 0.546066 0.539072 0.076 Uiso 1 1 calc R U . . .
C59 C 0.1716(5) 0.5538(2) 0.49080(13) 0.0547(14) Uani 1 1 d . . . . .
H59 H 0.243723 0.537447 0.497255 0.066 Uiso 1 1 calc R U . . .
N1 N 0.3010(3) 0.54824(16) 0.33689(10) 0.0418(10) Uani 1 1 d . . . . .
N2 N 0.5067(4) 0.56417(17) 0.34840(11) 0.0492(11) Uani 1 1 d . . . . .
N3 N 0.4638(3) 0.60927(15) 0.36872(9) 0.0371(9) Uani 1 1 d . . . . .
O1 O 0.0179(3) 0.63379(17) 0.36095(9) 0.0620(11) Uani 1 1 d . . . . .
P1 P 0.30381(11) 0.68476(5) 0.32061(3) 0.0372(3) Uani 1 1 d . . . . .
P2 P 0.27498(11) 0.56357(5) 0.42286(3) 0.0371(3) Uani 1 1 d D . . . .
Ru1 Ru 0.28213(3) 0.62167(2) 0.37022(2) 0.03430(12) Uani 1 1 d . . . . .
S1 S 0.44817(15) 0.47801(7) 0.30716(5) 0.0800(5) Uani 1 1 d . . . . .
C43A C 0.1464(8) 0.4738(3) 0.3998(3) 0.060(2) Uani 0.739(10) 1 d D . P A 2
H43A H 0.092022 0.501758 0.393862 0.072 Uiso 0.739(10) 1 calc R U P A 2
C44A C 0.1163(9) 0.4183(4) 0.3932(3) 0.074(3) Uani 0.739(10) 1 d D . P A 2
H44A H 0.042231 0.409328 0.383528 0.089 Uiso 0.739(10) 1 calc R U P A 2
C45A C 0.1964(11) 0.3770(4) 0.4011(3) 0.070(3) Uani 0.739(10) 1 d D U P A 2
H45A H 0.178667 0.339870 0.395576 0.084 Uiso 0.739(10) 1 calc R U P A 2
C46A C 0.2999(9) 0.3896(3) 0.4166(3) 0.082(3) Uani 0.739(10) 1 d D . P A 2
H46A H 0.352633 0.361052 0.422743 0.099 Uiso 0.739(10) 1 calc R U P A 2
C47A C 0.3305(8) 0.4459(3) 0.4240(2) 0.066(3) Uani 0.739(10) 1 d D . P A 2
H47A H 0.402506 0.454244 0.435104 0.079 Uiso 0.739(10) 1 calc R U P A 2
C42A C 0.2526(10) 0.4887(5) 0.4145(10) 0.044(2) Uani 0.739(10) 1 d D U P A 2


_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
C2 H2 0.9300 . ?
C2 C3 1.384(7) . ?
C2 C1 1.392(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.375(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.366(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.371(7) . ?
C6 C1 1.398(7) . ?
C6 S1 1.752(6) . ?
C1 N1 1.397(6) . ?
C7 N1 1.327(6) . ?
C7 N2 1.327(6) . ?
C7 S1 1.752(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.445(6) . ?
C8 N3 1.294(6) . ?
C9 C19 1.427(6) . ?
C9 C20 1.434(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.356(7) . ?
C10 C20 1.435(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.392(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.347(8) . ?
C13 H13 0.9300 . ?
C13 C21 1.423(7) . ?
C14 H14 0.9300 . ?
C14 C21 1.376(7) . ?
C14 C22 1.396(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.337(7) . ?
C15 C22 1.414(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.414(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.368(6) . ?
C18 C19 1.450(6) . ?
C18 Ru1 2.105(4) . ?
C19 C22 1.449(6) . ?
C20 C21 1.421(7) . ?
C23 O1 1.176(6) . ?
C23 Ru1 1.822(5) . ?
C24 C25 1.377(7) . ?
C24 C29 1.374(7) . ?
C24 P1 1.835(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.394(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.370(9) . ?
C27 H27 0.9300 . ?
C27 C28 1.354(9) . ?
C28 H28 0.9300 . ?
C28 C29 1.377(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.395(6) . ?
C30 C35 1.390(7) . ?
C30 P1 1.822(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.382(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.365(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.373(8) . ?
C34 H34 0.9300 . ?
C34 C35 1.381(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.388(6) . ?
C36 C41 1.361(7) . ?
C36 P1 1.831(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.390(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.351(8) . ?
C39 H39 0.9300 . ?
C39 C40 1.363(8) . ?
C40 H40 0.9300 . ?
C40 C41 1.383(8) . ?
C41 H41 0.9300 . ?
C42 C43 1.36(2) . ?
C42 C47 1.39(3) . ?
C42 P2 1.833(14) . ?
C43 H43 0.9300 . ?
C43 C44 1.404(17) . ?
C44 H44 0.9300 . ?
C44 C45 1.367(19) . ?
C45 H45 0.9300 . ?
C45 C46 1.326(19) . ?
C46 H46 0.9300 . ?
C46 C47 1.404(17) . ?
C47 H47 0.9300 . ?
C48 C49 1.391(7) . ?
C48 C53 1.375(7) . ?
C48 P2 1.830(5) . ?
C49 H49 0.9300 . ?
C49 C50 1.374(8) . ?
C50 H50 0.9300 . ?
C50 C51 1.347(9) . ?
C51 H51 0.9300 . ?
C51 C52 1.361(9) . ?
C52 H52 0.9300 . ?
C52 C53 1.381(7) . ?
C53 H53 0.9300 . ?
C54 C55 1.369(7) . ?
C54 C59 1.388(6) . ?
C54 P2 1.843(5) . ?
C55 H55 0.9300 . ?
C55 C56 1.390(7) . ?
C56 H56 0.9300 . ?
C56 C57 1.359(8) . ?
C57 H57 0.9300 . ?
C57 C58 1.371(8) . ?
C58 H58 0.9300 . ?
C58 C59 1.387(7) . ?
C59 H59 0.9300 . ?
N1 Ru1 2.161(4) . ?
N2 N3 1.403(5) . ?
N3 Ru1 2.057(4) . ?
P1 Ru1 2.4043(12) . ?
P2 Ru1 2.4120(12) . ?
P2 C42A 1.829(7) . ?
C43A H43A 0.9300 . ?
C43A C44A 1.388(10) . ?
C43A C42A 1.36(2) . ?
C44A H44A 0.9300 . ?
C44A C45A 1.365(12) . ?
C45A H45A 0.9300 . ?
C45A C46A 1.333(13) . ?
C46A H46A 0.9300 . ?
C46A C47A 1.411(10) . ?
C47A H47A 0.9300 . ?
C47A C42A 1.39(2) . ?

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
C3 C2 H2 120.6 . . ?
C3 C2 C1 118.8(6) . . ?
C1 C2 H2 120.6 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.4(6) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.5(6) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.7(6) . . ?
C6 C5 H5 120.6 . . ?
C5 C6 C1 122.2(6) . . ?
C5 C6 S1 128.7(5) . . ?
C1 C6 S1 109.1(4) . . ?
C2 C1 C6 118.3(5) . . ?
C2 C1 N1 126.2(5) . . ?
N1 C1 C6 115.4(5) . . ?
N1 C7 N2 127.0(4) . . ?
N1 C7 S1 114.6(4) . . ?
N2 C7 S1 118.4(4) . . ?
C9 C8 H8 116.3 . . ?
N3 C8 H8 116.3 . . ?
N3 C8 C9 127.4(4) . . ?
C19 C9 C8 123.8(4) . . ?
C19 C9 C20 121.3(4) . . ?
C20 C9 C8 114.9(4) . . ?
C11 C10 H10 119.4 . . ?
C11 C10 C20 121.2(5) . . ?
C20 C10 H10 119.4 . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.6(6) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(6) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C21 120.3(6) . . ?
C21 C13 H13 119.8 . . ?
C21 C14 H14 118.6 . . ?
C21 C14 C22 122.8(5) . . ?
C22 C14 H14 118.6 . . ?
C16 C15 H15 120.1 . . ?
C16 C15 C22 119.8(5) . . ?
C22 C15 H15 120.1 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0(5) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 117.7 . . ?
C18 C17 C16 124.5(5) . . ?
C18 C17 H17 117.7 . . ?
C17 C18 C19 116.4(4) . . ?
C17 C18 Ru1 119.6(3) . . ?
C19 C18 Ru1 123.9(3) . . ?
C9 C19 C18 125.2(4) . . ?
C9 C19 C22 116.4(4) . . ?
C22 C19 C18 118.3(4) . . ?
C9 C20 C10 124.2(5) . . ?
C21 C20 C9 119.6(4) . . ?
C21 C20 C10 116.2(5) . . ?
C14 C21 C13 120.5(5) . . ?
C14 C21 C20 118.9(5) . . ?
C20 C21 C13 120.6(5) . . ?
C14 C22 C15 118.8(5) . . ?
C14 C22 C19 120.5(5) . . ?
C15 C22 C19 120.7(5) . . ?
O1 C23 Ru1 174.7(4) . . ?
C25 C24 P1 124.7(4) . . ?
C29 C24 C25 118.7(5) . . ?
C29 C24 P1 116.5(4) . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.5(6) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.7(6) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.5(6) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.4(6) . . ?
C29 C28 H28 119.8 . . ?
C24 C29 C28 121.2(5) . . ?
C24 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C31 C30 P1 120.1(4) . . ?
C35 C30 C31 118.0(5) . . ?
C35 C30 P1 121.9(4) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 120.9(5) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 119.9(6) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(6) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.4(6) . . ?
C35 C34 H34 119.8 . . ?
C30 C35 H35 119.8 . . ?
C34 C35 C30 120.4(5) . . ?
C34 C35 H35 119.8 . . ?
C37 C36 P1 120.6(4) . . ?
C41 C36 C37 117.3(5) . . ?
C41 C36 P1 122.1(4) . . ?
C36 C37 H37 119.5 . . ?
C36 C37 C38 120.9(5) . . ?
C38 C37 H37 119.5 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.3(6) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 120.3 . . ?
C38 C39 C40 119.5(6) . . ?
C40 C39 H39 120.3 . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.4(6) . . ?
C41 C40 H40 119.8 . . ?
C36 C41 C40 121.5(5) . . ?
C36 C41 H41 119.2 . . ?
C40 C41 H41 119.2 . . ?
C43 C42 P2 118.9(15) . . ?
C47 C42 C43 115.7(18) . . ?
C47 C42 P2 124(3) . . ?
C42 C43 H43 118.9 . . ?
C42 C43 C44 122.2(18) . . ?
C44 C43 H43 118.9 . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.6(18) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 H45 121.1 . . ?
C46 C45 C44 117.9(18) . . ?
C46 C45 H45 121.1 . . ?
C45 C46 H46 119.0 . . ?
C45 C46 C47 122.1(18) . . ?
C47 C46 H46 119.0 . . ?
C42 C47 C46 120.8(17) . . ?
C42 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C49 C48 P2 121.8(4) . . ?
C53 C48 C49 117.7(5) . . ?
C53 C48 P2 120.0(4) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.3(6) . . ?
C50 C49 H49 119.9 . . ?
C49 C50 H50 119.5 . . ?
C51 C50 C49 121.0(6) . . ?
C51 C50 H50 119.5 . . ?
C50 C51 H51 120.1 . . ?
C50 C51 C52 119.9(6) . . ?
C52 C51 H51 120.1 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0(6) . . ?
C53 C52 H52 120.0 . . ?
C48 C53 C52 121.0(6) . . ?
C48 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C55 C54 C59 117.5(5) . . ?
C55 C54 P2 122.4(4) . . ?
C59 C54 P2 120.0(4) . . ?
C54 C55 H55 119.2 . . ?
C54 C55 C56 121.7(5) . . ?
C56 C55 H55 119.2 . . ?
C55 C56 H56 119.9 . . ?
C57 C56 C55 120.1(6) . . ?
C57 C56 H56 119.9 . . ?
C56 C57 H57 120.3 . . ?
C56 C57 C58 119.5(5) . . ?
C58 C57 H57 120.3 . . ?
C57 C58 H58 119.8 . . ?
C57 C58 C59 120.3(5) . . ?
C59 C58 H58 119.8 . . ?
C54 C59 H59 119.6 . . ?
C58 C59 C54 120.9(5) . . ?
C58 C59 H59 119.6 . . ?
C1 N1 Ru1 140.5(3) . . ?
C7 N1 C1 111.0(4) . . ?
C7 N1 Ru1 108.5(3) . . ?
C7 N2 N3 110.1(4) . . ?
C8 N3 N2 113.3(4) . . ?
C8 N3 Ru1 129.0(3) . . ?
N2 N3 Ru1 117.6(3) . . ?
C24 P1 Ru1 114.23(16) . . ?
C30 P1 C24 104.9(2) . . ?
C30 P1 C36 102.7(2) . . ?
C30 P1 Ru1 115.38(15) . . ?
C36 P1 C24 101.0(2) . . ?
C36 P1 Ru1 116.86(15) . . ?
C42 P2 C54 103(2) . . ?
C42 P2 Ru1 113(4) . . ?
C48 P2 C42 106(2) . . ?
C48 P2 C54 102.0(2) . . ?
C48 P2 Ru1 111.15(15) . . ?
C48 P2 C42A 108.5(9) . . ?
C54 P2 Ru1 120.49(16) . . ?
C42A P2 C54 97.9(7) . . ?
C42A P2 Ru1 115.2(12) . . ?
C18 Ru1 N1 165.25(16) . . ?
C18 Ru1 P1 92.64(12) . . ?
C18 Ru1 P2 82.97(12) . . ?
C23 Ru1 C18 96.44(18) . . ?
C23 Ru1 N1 97.35(17) . . ?
C23 Ru1 N3 173.26(16) . . ?
C23 Ru1 P1 88.79(15) . . ?
C23 Ru1 P2 95.00(15) . . ?
N1 Ru1 P1 92.86(11) . . ?
N1 Ru1 P2 90.63(11) . . ?
N3 Ru1 C18 89.72(16) . . ?
N3 Ru1 N1 76.78(15) . . ?
N3 Ru1 P1 88.21(10) . . ?
N3 Ru1 P2 88.44(10) . . ?
P1 Ru1 P2 174.49(5) . . ?
C6 S1 C7 89.8(3) . . ?
C44A C43A H43A 118.8 . . ?
C44A C43A C42A 122.3(10) . . ?
C42A C43A H43A 118.8 . . ?
C43A C44A H44A 120.3 . . ?
C45A C44A C43A 119.3(9) . . ?
C45A C44A H44A 120.3 . . ?
C44A C45A H45A 119.9 . . ?
C46A C45A C44A 120.3(8) . . ?
C46A C45A H45A 119.9 . . ?
C45A C46A H46A 119.6 . . ?
C45A C46A C47A 120.7(8) . . ?
C47A C46A H46A 119.6 . . ?
C46A C47A H47A 120.1 . . ?
C42A C47A C46A 119.8(9) . . ?
C42A C47A H47A 120.1 . . ?
C43A C42A P2 116.4(13) . . ?
C47A C42A P2 126.0(14) . . ?
C47A C42A C43A 117.4(7) . . ?

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
C2 C3 C4 C5 -1.2(11) . . . . ?
C2 C1 N1 C7 179.7(5) . . . . ?
C2 C1 N1 Ru1 1.5(8) . . . . ?
C3 C2 C1 C6 -1.3(8) . . . . ?
C3 C2 C1 N1 177.5(5) . . . . ?
C3 C4 C5 C6 -0.2(11) . . . . ?
C4 C5 C6 C1 0.9(10) . . . . ?
C4 C5 C6 S1 -178.7(5) . . . . ?
C5 C6 C1 C2 -0.1(9) . . . . ?
C5 C6 C1 N1 -179.0(5) . . . . ?
C5 C6 S1 C7 179.9(6) . . . . ?
C6 C1 N1 C7 -1.5(6) . . . . ?
C6 C1 N1 Ru1 -179.8(4) . . . . ?
C1 C2 C3 C4 2.0(9) . . . . ?
C1 C6 S1 C7 0.2(4) . . . . ?
C7 N2 N3 C8 -178.8(4) . . . . ?
C7 N2 N3 Ru1 -1.0(5) . . . . ?
C8 C9 C19 C18 -7.8(7) . . . . ?
C8 C9 C19 C22 169.0(4) . . . . ?
C8 C9 C20 C10 8.1(7) . . . . ?
C8 C9 C20 C21 -174.1(4) . . . . ?
C9 C8 N3 N2 179.3(4) . . . . ?
C9 C8 N3 Ru1 1.8(7) . . . . ?
C9 C19 C22 C14 6.5(7) . . . . ?
C9 C19 C22 C15 -171.6(5) . . . . ?
C9 C20 C21 C13 -176.7(5) . . . . ?
C9 C20 C21 C14 3.7(7) . . . . ?
C10 C11 C12 C13 0.8(11) . . . . ?
C10 C20 C21 C13 1.2(8) . . . . ?
C10 C20 C21 C14 -178.4(5) . . . . ?
C11 C10 C20 C9 176.7(5) . . . . ?
C11 C10 C20 C21 -1.1(8) . . . . ?
C11 C12 C13 C21 -0.7(10) . . . . ?
C12 C13 C21 C14 179.2(6) . . . . ?
C12 C13 C21 C20 -0.3(9) . . . . ?
C15 C16 C17 C18 4.4(8) . . . . ?
C16 C15 C22 C14 177.8(5) . . . . ?
C16 C15 C22 C19 -4.1(8) . . . . ?
C16 C17 C18 C19 -2.9(7) . . . . ?
C16 C17 C18 Ru1 173.6(4) . . . . ?
C17 C18 C19 C9 174.8(4) . . . . ?
C17 C18 C19 C22 -1.9(6) . . . . ?
C18 C19 C22 C14 -176.5(5) . . . . ?
C18 C19 C22 C15 5.4(7) . . . . ?
C19 C9 C20 C10 -174.7(5) . . . . ?
C19 C9 C20 C21 3.1(7) . . . . ?
C20 C9 C19 C18 175.3(4) . . . . ?
C20 C9 C19 C22 -8.0(7) . . . . ?
C20 C10 C11 C12 0.1(9) . . . . ?
C21 C14 C22 C15 178.2(5) . . . . ?
C21 C14 C22 C19 0.1(8) . . . . ?
C22 C14 C21 C13 175.1(5) . . . . ?
C22 C14 C21 C20 -5.3(8) . . . . ?
C22 C15 C16 C17 -0.7(8) . . . . ?
C24 C25 C26 C27 0.5(10) . . . . ?
C25 C24 C29 C28 1.5(8) . . . . ?
C25 C24 P1 C30 -2.7(5) . . . . ?
C25 C24 P1 C36 103.7(5) . . . . ?
C25 C24 P1 Ru1 -130.0(4) . . . . ?
C25 C26 C27 C28 -0.1(11) . . . . ?
C26 C27 C28 C29 0.4(10) . . . . ?
C27 C28 C29 C24 -1.1(9) . . . . ?
C29 C24 C25 C26 -1.2(8) . . . . ?
C29 C24 P1 C30 -178.4(4) . . . . ?
C29 C24 P1 C36 -72.0(4) . . . . ?
C29 C24 P1 Ru1 54.4(4) . . . . ?
C30 C31 C32 C33 0.3(8) . . . . ?
C31 C30 C35 C34 -2.1(8) . . . . ?
C31 C30 P1 C24 -56.5(4) . . . . ?
C31 C30 P1 C36 -161.6(4) . . . . ?
C31 C30 P1 Ru1 70.1(4) . . . . ?
C31 C32 C33 C34 -1.0(9) . . . . ?
C32 C33 C34 C35 0.1(10) . . . . ?
C33 C34 C35 C30 1.4(9) . . . . ?
C35 C30 C31 C32 1.2(7) . . . . ?
C35 C30 P1 C24 125.8(4) . . . . ?
C35 C30 P1 C36 20.6(5) . . . . ?
C35 C30 P1 Ru1 -107.6(4) . . . . ?
C36 C37 C38 C39 1.0(9) . . . . ?
C37 C36 C41 C40 0.8(9) . . . . ?
C37 C36 P1 C24 -21.6(5) . . . . ?
C37 C36 P1 C30 86.5(4) . . . . ?
C37 C36 P1 Ru1 -146.2(4) . . . . ?
C37 C38 C39 C40 0.6(10) . . . . ?
C38 C39 C40 C41 -1.4(11) . . . . ?
C39 C40 C41 C36 0.8(11) . . . . ?
C41 C36 C37 C38 -1.6(8) . . . . ?
C41 C36 P1 C24 159.8(5) . . . . ?
C41 C36 P1 C30 -92.1(5) . . . . ?
C41 C36 P1 Ru1 35.2(5) . . . . ?
C42 C43 C44 C45 -1(7) . . . . ?
C43 C42 C47 C46 -11(11) . . . . ?
C43 C42 P2 C48 134(7) . . . . ?
C43 C42 P2 C54 27(8) . . . . ?
C43 C42 P2 Ru1 -105(7) . . . . ?
C43 C44 C45 C46 -2(5) . . . . ?
C44 C45 C46 C47 -2(5) . . . . ?
C45 C46 C47 C42 8(7) . . . . ?
C47 C42 C43 C44 7(11) . . . . ?
C47 C42 P2 C48 -59(9) . . . . ?
C47 C42 P2 C54 -166(7) . . . . ?
C47 C42 P2 Ru1 63(8) . . . . ?
C48 C49 C50 C51 -0.5(10) . . . . ?
C48 P2 C42A C43A 169.7(18) . . . . ?
C48 P2 C42A C47A -6(3) . . . . ?
C49 C48 C53 C52 -3.2(8) . . . . ?
C49 C48 P2 C42 42(3) . . . . ?
C49 C48 P2 C54 149.2(4) . . . . ?
C49 C48 P2 Ru1 -81.1(5) . . . . ?
C49 C48 P2 C42A 46.5(10) . . . . ?
C49 C50 C51 C52 -2.5(11) . . . . ?
C50 C51 C52 C53 2.6(11) . . . . ?
C51 C52 C53 C48 0.3(9) . . . . ?
C53 C48 C49 C50 3.3(8) . . . . ?
C53 C48 P2 C42 -147(3) . . . . ?
C53 C48 P2 C54 -39.4(4) . . . . ?
C53 C48 P2 Ru1 90.3(4) . . . . ?
C53 C48 P2 C42A -142.1(10) . . . . ?
C54 C55 C56 C57 -0.3(9) . . . . ?
C54 P2 C42A C43A 64(2) . . . . ?
C54 P2 C42A C47A -111(2) . . . . ?
C55 C54 C59 C58 -2.0(8) . . . . ?
C55 C54 P2 C42 -101(3) . . . . ?
C55 C54 P2 C48 149.3(5) . . . . ?
C55 C54 P2 Ru1 25.7(5) . . . . ?
C55 C54 P2 C42A -99.7(12) . . . . ?
C55 C56 C57 C58 -0.7(9) . . . . ?
C56 C57 C58 C59 0.3(9) . . . . ?
C57 C58 C59 C54 1.1(9) . . . . ?
C59 C54 C55 C56 1.7(8) . . . . ?
C59 C54 P2 C42 74(3) . . . . ?
C59 C54 P2 C48 -35.5(4) . . . . ?
C59 C54 P2 Ru1 -159.1(3) . . . . ?
C59 C54 P2 C42A 75.4(11) . . . . ?
N1 C7 N2 N3 0.6(7) . . . . ?
N1 C7 S1 C6 -1.1(4) . . . . ?
N2 C7 N1 C1 -178.8(5) . . . . ?
N2 C7 N1 Ru1 0.0(7) . . . . ?
N2 C7 S1 C6 179.3(4) . . . . ?
N3 C8 C9 C19 8.1(8) . . . . ?
N3 C8 C9 C20 -174.8(4) . . . . ?
P1 C24 C25 C26 -176.7(5) . . . . ?
P1 C24 C29 C28 177.4(4) . . . . ?
P1 C30 C31 C32 -176.6(4) . . . . ?
P1 C30 C35 C34 175.7(4) . . . . ?
P1 C36 C37 C38 179.7(4) . . . . ?
P1 C36 C41 C40 179.4(5) . . . . ?
P2 C42 C43 C44 176(4) . . . . ?
P2 C42 C47 C46 -178(5) . . . . ?
P2 C48 C49 C50 175.0(5) . . . . ?
P2 C48 C53 C52 -175.0(4) . . . . ?
P2 C54 C55 C56 177.0(4) . . . . ?
P2 C54 C59 C58 -177.4(4) . . . . ?
Ru1 C18 C19 C9 -1.5(6) . . . . ?
Ru1 C18 C19 C22 -178.2(3) . . . . ?
Ru1 P2 C42A C43A -65(2) . . . . ?
Ru1 P2 C42A C47A 119(2) . . . . ?
S1 C6 C1 C2 179.5(4) . . . . ?
S1 C6 C1 N1 0.7(6) . . . . ?
S1 C7 N1 C1 1.7(5) . . . . ?
S1 C7 N1 Ru1 -179.5(2) . . . . ?
S1 C7 N2 N3 -179.9(3) . . . . ?
C43A C44A C45A C46A 3.5(17) . . . . ?
C44A C43A C42A P2 -177.8(12) . . . . ?
C44A C43A C42A C47A -2(3) . . . . ?
C44A C45A C46A C47A -2.4(17) . . . . ?
C45A C46A C47A C42A -1(2) . . . . ?
C46A C47A C42A P2 178.4(15) . . . . ?
C46A C47A C42A C43A 3(3) . . . . ?
C42A C43A C44A C45A -1(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 296 electrons were
found in a volume of 1272Å^3 in 1 void per unit cell.
This is consistent with the presence of 1[CH2Cl2] per Formula
Unit which account for 336 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.251 -0.048 0.125 158.6 36.5 '1 DCM'
2 -0.251 0.048 0.875 158.6 35.8 '1 DCM'
3 0.249 0.048 0.625 158.6 35.9 '1 DCM'
4 0.249 0.452 0.125 158.6 36.6 '1 DCM'
5 0.251 0.548 0.625 158.6 35.9 '1 DCM'
6 -0.251 0.452 0.375 158.6 36.4 '1 DCM'
7 -0.249 0.548 0.875 158.6 35.8 '1 DCM'
8 -0.249 0.952 0.375 158.6 36.4 '1 DCM'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
