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

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

data_6
_database_code_depnum_ccdc_archive 'CCDC 1406199'
_audit_update_record             
;
2016-09-19 deposited with the CCDC.
2016-11-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H49 Cl N2 O6 Os P3 Re S2'
_chemical_formula_sum            'C56 H49 Cl N2 O6 Os P3 Re S2'
_chemical_formula_weight         1414.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -4.9801 6.2216 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.9380(4)
_cell_length_b                   17.1986(5)
_cell_length_c                   17.6149(7)
_cell_angle_alpha                86.006(3)
_cell_angle_beta                 89.093(3)
_cell_angle_gamma                70.522(3)
_cell_volume                     3401.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5186
_cell_measurement_theta_min      2.7130
_cell_measurement_theta_max      72.9360

_exptl_crystal_description       needles
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_F_000             1384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    8.835
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.263
_exptl_absorpt_correction_T_max  0.703
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET) 
(compiled Mar 28 2014,12:25:20) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_reflns_number            11589
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.515
_diffrn_reflns_theta_max         73.676
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.689
_diffrn_measured_fraction_theta_full 0.726
_diffrn_reflns_Laue_measured_fraction_max 0.689
_diffrn_reflns_Laue_measured_fraction_full 0.726
_diffrn_reflns_point_group_measured_fraction_max 0.689
_diffrn_reflns_point_group_measured_fraction_full 0.726
_reflns_number_total             9468
_reflns_number_gt                7949
_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       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2013 (Sheldrick, 2013)'
_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)+(0.1618P)²+23.7824P] 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         9468
_refine_ls_number_parameters     662
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0809
_refine_ls_wR_factor_ref         0.2493
_refine_ls_wR_factor_gt          0.2336
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Os1 Os 0.53297(4) 0.26699(3) 0.10720(3) 0.03413(19) Uani 1 1 d . . . . .
Re1 Re 0.57442(6) 0.64011(4) 0.32733(3) 0.0534(2) Uani 1 1 d D . . . .
S1 S 0.5183(3) 0.15170(19) 0.0275(2) 0.0539(8) Uani 1 1 d . . . . .
P2 P 0.5483(3) 0.08115(19) 0.1230(2) 0.0466(8) Uani 1 1 d . . . . .
S3 S 0.5586(3) 0.14931(19) 0.20677(19) 0.0467(7) Uani 1 1 d . . . . .
O4 O 0.6669(9) 0.0041(6) 0.1233(7) 0.062(3) Uani 1 1 d . . . . .
C5 C 0.6813(17) -0.0572(12) 0.0682(16) 0.098(8) Uani 1 1 d . . . . .
H5A H 0.6073 -0.0439 0.0380 0.117 Uiso 1 1 calc R U . . .
H5B H 0.6968 -0.1124 0.0951 0.117 Uiso 1 1 calc R U . . .
C6 C 0.780(2) -0.0588(19) 0.0175(17) 0.129(11) Uani 1 1 d . . . . .
H6A H 0.7896 -0.1004 -0.0195 0.194 Uiso 1 1 calc R U . . .
H6B H 0.7644 -0.0044 -0.0094 0.194 Uiso 1 1 calc R U . . .
H6C H 0.8538 -0.0728 0.0476 0.194 Uiso 1 1 calc R U . . .
O7 O 0.4454(8) 0.0425(5) 0.1312(6) 0.054(2) Uani 1 1 d . . . . .
C8 C 0.4421(15) -0.0108(11) 0.1989(12) 0.075(5) Uani 1 1 d . . . . .
H8A H 0.4134 0.0228 0.2431 0.090 Uiso 1 1 calc R U . . .
H8B H 0.5226 -0.0503 0.2110 0.090 Uiso 1 1 calc R U . . .
C9 C 0.3584(17) -0.0572(11) 0.1820(12) 0.078(5) Uani 1 1 d . . . . .
H9A H 0.3542 -0.0936 0.2264 0.117 Uiso 1 1 calc R U . . .
H9B H 0.2790 -0.0176 0.1703 0.117 Uiso 1 1 calc R U . . .
H9C H 0.3878 -0.0903 0.1382 0.117 Uiso 1 1 calc R U . . .
C10 C 0.5539(10) 0.3375(8) 0.1918(8) 0.046(3) Uani 1 1 d . . . . .
H10A H 0.5495 0.3920 0.1745 0.056 Uiso 1 1 calc R U . . .
C11 C 0.5720(12) 0.3216(8) 0.2639(8) 0.048(3) Uani 1 1 d . . . . .
H11A H 0.5695 0.2696 0.2843 0.058 Uiso 1 1 calc R U . . .
C12 C 0.5969(11) 0.3774(7) 0.3202(7) 0.046(3) Uani 1 1 d . . . . .
C13 C 0.5811(11) 0.4583(10) 0.3011(8) 0.055(3) Uani 1 1 d . . . . .
H13A H 0.5585 0.4797 0.2504 0.066 Uiso 1 1 calc R U . . .
N14 N 0.5970(10) 0.5111(7) 0.3533(6) 0.051(3) Uani 1 1 d . . . . .
C15 C 0.6259(12) 0.4817(9) 0.4247(8) 0.051(3) Uani 1 1 d . . . . .
C16 C 0.6494(14) 0.3954(9) 0.4464(8) 0.058(4) Uani 1 1 d . . . . .
H16A H 0.6753 0.3736 0.4966 0.070 Uiso 1 1 calc R U . . .
C17 C 0.6339(15) 0.3461(9) 0.3940(9) 0.061(4) Uani 1 1 d . . . . .
H17A H 0.6484 0.2892 0.4077 0.074 Uiso 1 1 calc R U . . .
C18 C 0.6398(12) 0.5413(9) 0.4788(8) 0.051(3) Uani 1 1 d . . . . .
N19 N 0.6102(11) 0.6200(7) 0.4478(7) 0.054(3) Uani 1 1 d . . . . .
C20 C 0.6173(17) 0.6784(10) 0.4950(10) 0.069(4) Uani 1 1 d . . . . .
H20A H 0.5988 0.7339 0.4746 0.083 Uiso 1 1 calc R U . . .
C21 C 0.6499(18) 0.6602(12) 0.5702(10) 0.076(5) Uani 1 1 d . . . . .
H21A H 0.6586 0.7014 0.6006 0.091 Uiso 1 1 calc R U . . .
C22 C 0.6692(14) 0.5825(11) 0.5999(8) 0.063(4) Uani 1 1 d . . . . .
H22A H 0.6848 0.5705 0.6529 0.076 Uiso 1 1 calc R U . . .
C23 C 0.6671(13) 0.5187(9) 0.5551(8) 0.057(3) Uani 1 1 d . . . . .
H23A H 0.6834 0.4635 0.5757 0.068 Uiso 1 1 calc R U . . .
P24 P 0.3219(2) 0.31630(17) 0.12156(17) 0.0360(6) Uani 1 1 d . . . . .
C25 C 0.2336(9) 0.3376(6) 0.0333(7) 0.037(2) Uani 1 1 d . . . . .
C26 C 0.2834(11) 0.3158(8) -0.0363(8) 0.045(3) Uani 1 1 d . . . . .
H26A H 0.3670 0.2904 -0.0396 0.054 Uiso 1 1 calc R U . . .
C27 C 0.2152(12) 0.3296(9) -0.1010(8) 0.052(3) Uani 1 1 d . . . . .
H27A H 0.2514 0.3115 -0.1479 0.062 Uiso 1 1 calc R U . . .
C28 C 0.0936(12) 0.3699(9) -0.0982(9) 0.055(3) Uani 1 1 d . . . . .
H28A H 0.0463 0.3811 -0.1431 0.066 Uiso 1 1 calc R U . . .
C29 C 0.0419(11) 0.3939(8) -0.0278(9) 0.050(3) Uani 1 1 d . . . . .
H29A H -0.0415 0.4209 -0.0248 0.060 Uiso 1 1 calc R U . . .
C30 C 0.1096(10) 0.3788(8) 0.0359(8) 0.046(3) Uani 1 1 d . . . . .
H30A H 0.0734 0.3961 0.0830 0.055 Uiso 1 1 calc R U . . .
C31 C 0.2568(10) 0.2505(7) 0.1806(7) 0.040(3) Uani 1 1 d . . . . .
C32 C 0.1878(10) 0.2101(7) 0.1493(8) 0.045(3) Uani 1 1 d . . . . .
H32A H 0.1708 0.2172 0.0963 0.054 Uiso 1 1 calc R U . . .
C33 C 0.1437(11) 0.1587(8) 0.1966(10) 0.057(4) Uani 1 1 d . . . . .
H33A H 0.0977 0.1298 0.1752 0.068 Uiso 1 1 calc R U . . .
C34 C 0.1655(14) 0.1492(10) 0.2730(10) 0.065(4) Uani 1 1 d . . . . .
H34A H 0.1332 0.1150 0.3047 0.078 Uiso 1 1 calc R U . . .
C35 C 0.2344(15) 0.1892(11) 0.3042(9) 0.066(4) Uani 1 1 d . . . . .
H35A H 0.2488 0.1833 0.3575 0.079 Uiso 1 1 calc R U . . .
C36 C 0.2825(13) 0.2377(9) 0.2580(9) 0.057(4) Uani 1 1 d . . . . .
H36A H 0.3336 0.2626 0.2794 0.068 Uiso 1 1 calc R U . . .
C37 C 0.2622(10) 0.4157(7) 0.1660(7) 0.041(3) Uani 1 1 d . . . . .
C38 C 0.1698(11) 0.4330(8) 0.2162(8) 0.050(3) Uani 1 1 d . . . . .
H38A H 0.1341 0.3923 0.2301 0.060 Uiso 1 1 calc R U . . .
C39 C 0.1273(13) 0.5104(9) 0.2474(9) 0.059(4) Uani 1 1 d . . . . .
H39A H 0.0648 0.5214 0.2834 0.071 Uiso 1 1 calc R U . . .
C40 C 0.1754(16) 0.5686(9) 0.2261(10) 0.072(5) Uani 1 1 d . . . . .
H40A H 0.1474 0.6201 0.2487 0.086 Uiso 1 1 calc R U . . .
C41 C 0.2656(15) 0.5559(8) 0.1718(12) 0.070(4) Uani 1 1 d . . . . .
H41A H 0.2990 0.5977 0.1574 0.084 Uiso 1 1 calc R U . . .
C42 C 0.3051(11) 0.4785(7) 0.1391(9) 0.052(3) Uani 1 1 d . . . . .
H42A H 0.3609 0.4693 0.0988 0.062 Uiso 1 1 calc R U . . .
P43 P 0.7427(2) 0.23262(16) 0.08785(18) 0.0353(6) Uani 1 1 d . . . . .
C44 C 0.8444(10) 0.1359(7) 0.1337(8) 0.043(3) Uani 1 1 d . . . . .
C45 C 0.8383(11) 0.1243(8) 0.2122(9) 0.048(3) Uani 1 1 d . . . . .
H45A H 0.7811 0.1644 0.2400 0.058 Uiso 1 1 calc R U . . .
C46 C 0.9162(13) 0.0539(9) 0.2504(9) 0.056(3) Uani 1 1 d . . . . .
H46A H 0.9146 0.0468 0.3043 0.067 Uiso 1 1 calc R U . . .
C47 C 0.9959(13) -0.0057(8) 0.2090(10) 0.062(4) Uani 1 1 d . . . . .
H47A H 1.0497 -0.0535 0.2350 0.075 Uiso 1 1 calc R U . . .
C48 C 0.9980(13) 0.0033(8) 0.1312(10) 0.057(3) Uani 1 1 d . . . . .
H48A H 1.0506 -0.0389 0.1031 0.068 Uiso 1 1 calc R U . . .
C49 C 0.9220(11) 0.0755(7) 0.0937(9) 0.051(3) Uani 1 1 d . . . . .
H49A H 0.9242 0.0827 0.0398 0.061 Uiso 1 1 calc R U . . .
C50 C 0.7936(10) 0.2285(6) -0.0109(8) 0.041(3) Uani 1 1 d . . . . .
C51 C 0.7227(12) 0.2243(8) -0.0709(8) 0.049(3) Uani 1 1 d . . . . .
H51A H 0.6440 0.2252 -0.0604 0.059 Uiso 1 1 calc R U . . .
C52 C 0.7621(14) 0.2187(8) -0.1464(9) 0.057(3) Uani 1 1 d . . . . .
H52A H 0.7127 0.2139 -0.1863 0.068 Uiso 1 1 calc R U . . .
C53 C 0.8768(15) 0.2206(8) -0.1607(10) 0.064(5) Uani 1 1 d . . . . .
H53A H 0.9057 0.2181 -0.2114 0.077 Uiso 1 1 calc R U . . .
C54 C 0.9481(13) 0.2260(8) -0.1023(10) 0.060(4) Uani 1 1 d . . . . .
H54A H 1.0261 0.2263 -0.1135 0.072 Uiso 1 1 calc R U . . .
C55 C 0.9095(11) 0.2309(8) -0.0270(9) 0.051(3) Uani 1 1 d . . . . .
H55A H 0.9594 0.2358 0.0126 0.061 Uiso 1 1 calc R U . . .
C56 C 0.7952(9) 0.3150(7) 0.1199(8) 0.039(3) Uani 1 1 d . . . . .
C57 C 0.7579(11) 0.3906(8) 0.0762(9) 0.048(3) Uani 1 1 d . . . . .
H57A H 0.7177 0.3956 0.0291 0.058 Uiso 1 1 calc R U . . .
C58 C 0.7806(13) 0.4580(8) 0.1028(10) 0.058(4) Uani 1 1 d . . . . .
H58A H 0.7512 0.5105 0.0755 0.069 Uiso 1 1 calc R U . . .
C59 C 0.8466(13) 0.4488(9) 0.1694(9) 0.057(4) Uani 1 1 d . . . . .
H59A H 0.8653 0.4944 0.1863 0.068 Uiso 1 1 calc R U . . .
C60 C 0.8847(13) 0.3732(9) 0.2111(9) 0.057(3) Uani 1 1 d . . . . .
H60A H 0.9281 0.3671 0.2572 0.068 Uiso 1 1 calc R U . . .
C61 C 0.8594(11) 0.3069(7) 0.1856(9) 0.048(3) Uani 1 1 d . . . . .
H61A H 0.8868 0.2550 0.2140 0.057 Uiso 1 1 calc R U . . .
C62 C 0.5126(9) 0.3525(7) 0.0317(8) 0.042(3) Uani 1 1 d . . . . .
O62 O 0.5012(8) 0.4056(6) -0.0123(6) 0.055(2) Uani 1 1 d . . . . .
C63 C 0.5426(14) 0.6448(10) 0.2179(8) 0.059(4) Uani 1 1 d . . . . .
O63 O 0.5232(12) 0.6507(10) 0.1550(7) 0.087(4) Uani 1 1 d . . . . .
C64 C 0.5476(14) 0.7530(7) 0.3169(11) 0.066(4) Uani 1 1 d . . . . .
O64 O 0.5426(14) 0.8241(9) 0.3173(10) 0.100(4) Uani 1 1 d . . . . .
Cl1 Cl 0.3673(5) 0.6695(4) 0.3552(4) 0.062(2) Uani 0.639(16) 1 d D U P A 1
C65 C 0.7394(9) 0.6224(15) 0.3076(14) 0.056(6) Uani 0.639(16) 1 d D U P A 1
O65 O 0.8398(10) 0.6051(12) 0.2930(12) 0.073(5) Uani 0.639(16) 1 d D U P A 1
Cl1' Cl 0.7847(10) 0.5961(7) 0.3162(8) 0.061(4) Uiso 0.361(16) 1 d D U P A 2
C65' C 0.4076(11) 0.672(3) 0.346(3) 0.053(9) Uiso 0.361(16) 1 d D U P A 2
O65' O 0.3070(13) 0.6815(19) 0.3490(19) 0.063(7) Uiso 0.361(16) 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
Os1 C62 1.869(14) . ?
Os1 C10 2.054(14) . ?
Os1 P24 2.391(3) . ?
Os1 P43 2.397(3) . ?
Os1 S3 2.525(3) . ?
Os1 S1 2.561(3) . ?
Re1 C64 1.855(12) . ?
Re1 C65' 1.910(9) . ?
Re1 C65 1.920(8) . ?
Re1 C63 1.962(15) . ?
Re1 N19 2.152(12) . ?
Re1 N14 2.161(12) . ?
Re1 Cl1' 2.377(12) . ?
Re1 Cl1 2.402(6) . ?
S1 P2 1.968(5) . ?
P2 O7 1.579(9) . ?
P2 O4 1.584(10) . ?
P2 S3 1.977(5) . ?
O4 C5 1.45(2) . ?
C5 C6 1.47(3) . ?
O7 C8 1.46(2) . ?
C8 C9 1.52(2) . ?
C10 C11 1.29(2) . ?
C11 C12 1.53(2) . ?
C12 C13 1.36(2) . ?
C12 C17 1.39(2) . ?
C13 N14 1.393(19) . ?
N14 C15 1.328(19) . ?
C15 C16 1.44(2) . ?
C15 C18 1.50(2) . ?
C16 C17 1.35(2) . ?
C18 N19 1.357(18) . ?
C18 C23 1.38(2) . ?
N19 C20 1.37(2) . ?
C20 C21 1.37(3) . ?
C21 C22 1.35(2) . ?
C22 C23 1.40(2) . ?
P24 C31 1.834(12) . ?
P24 C25 1.838(13) . ?
P24 C37 1.845(11) . ?
C25 C26 1.373(17) . ?
C25 C30 1.414(15) . ?
C26 C27 1.37(2) . ?
C27 C28 1.39(2) . ?
C28 C29 1.40(2) . ?
C29 C30 1.35(2) . ?
C31 C32 1.385(18) . ?
C31 C36 1.39(2) . ?
C32 C33 1.395(18) . ?
C33 C34 1.36(2) . ?
C34 C35 1.38(2) . ?
C35 C36 1.38(2) . ?
C37 C38 1.369(17) . ?
C37 C42 1.393(18) . ?
C38 C39 1.405(18) . ?
C39 C40 1.34(2) . ?
C40 C41 1.40(3) . ?
C41 C42 1.417(19) . ?
P43 C50 1.832(13) . ?
P43 C44 1.841(12) . ?
P43 C56 1.854(11) . ?
C44 C49 1.369(17) . ?
C44 C45 1.39(2) . ?
C45 C46 1.392(19) . ?
C46 C47 1.38(2) . ?
C47 C48 1.37(2) . ?
C48 C49 1.398(19) . ?
C50 C51 1.38(2) . ?
C50 C55 1.421(15) . ?
C51 C52 1.403(19) . ?
C52 C53 1.40(2) . ?
C53 C54 1.37(3) . ?
C54 C55 1.40(2) . ?
C56 C61 1.37(2) . ?
C56 C57 1.402(19) . ?
C57 C58 1.387(19) . ?
C58 C59 1.39(2) . ?
C59 C60 1.39(2) . ?
C60 C61 1.377(19) . ?
C62 O62 1.129(16) . ?
C63 O63 1.13(2) . ?
C64 O64 1.205(19) . ?
C65 O65 1.164(9) . ?
C65' O65' 1.159(10) . ?

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
C62 Os1 C10 93.1(5) . . ?
C62 Os1 P24 87.2(3) . . ?
C10 Os1 P24 91.4(3) . . ?
C62 Os1 P43 87.2(3) . . ?
C10 Os1 P43 86.1(3) . . ?
P24 Os1 P43 173.75(9) . . ?
C62 Os1 S3 178.5(4) . . ?
C10 Os1 S3 88.4(4) . . ?
P24 Os1 S3 92.44(10) . . ?
P43 Os1 S3 93.24(10) . . ?
C62 Os1 S1 100.6(4) . . ?
C10 Os1 S1 166.2(4) . . ?
P24 Os1 S1 90.39(11) . . ?
P43 Os1 S1 93.35(11) . . ?
S3 Os1 S1 77.88(11) . . ?
C64 Re1 C65' 84.4(15) . . ?
C64 Re1 C65 88.3(9) . . ?
C64 Re1 C63 88.0(7) . . ?
C65' Re1 C63 89.4(17) . . ?
C65 Re1 C63 90.5(9) . . ?
C64 Re1 N19 98.7(6) . . ?
C65' Re1 N19 90.5(16) . . ?
C65 Re1 N19 90.4(8) . . ?
C63 Re1 N19 173.2(6) . . ?
C64 Re1 N14 173.0(7) . . ?
C65' Re1 N14 91.9(14) . . ?
C65 Re1 N14 95.3(8) . . ?
C63 Re1 N14 97.9(6) . . ?
N19 Re1 N14 75.3(4) . . ?
C64 Re1 Cl1' 97.2(6) . . ?
C65' Re1 Cl1' 174.8(16) . . ?
C63 Re1 Cl1' 95.5(6) . . ?
N19 Re1 Cl1' 84.4(4) . . ?
N14 Re1 Cl1' 85.9(4) . . ?
C64 Re1 Cl1 88.8(6) . . ?
C65 Re1 Cl1 176.7(8) . . ?
C63 Re1 Cl1 91.1(5) . . ?
N19 Re1 Cl1 88.4(4) . . ?
N14 Re1 Cl1 87.4(3) . . ?
P2 S1 Os1 86.49(16) . . ?
O7 P2 O4 104.8(5) . . ?
O7 P2 S1 106.9(5) . . ?
O4 P2 S1 114.1(5) . . ?
O7 P2 S3 114.8(4) . . ?
O4 P2 S3 108.1(5) . . ?
S1 P2 S3 108.23(19) . . ?
P2 S3 Os1 87.29(16) . . ?
C5 O4 P2 119.5(12) . . ?
O4 C5 C6 110.0(16) . . ?
C8 O7 P2 119.2(11) . . ?
O7 C8 C9 107.5(17) . . ?
C11 C10 Os1 132.0(11) . . ?
C10 C11 C12 126.9(12) . . ?
C13 C12 C17 118.4(14) . . ?
C13 C12 C11 121.8(13) . . ?
C17 C12 C11 119.8(12) . . ?
C12 C13 N14 122.3(14) . . ?
C15 N14 C13 118.8(13) . . ?
C15 N14 Re1 116.6(10) . . ?
C13 N14 Re1 124.5(10) . . ?
N14 C15 C16 120.6(13) . . ?
N14 C15 C18 116.7(12) . . ?
C16 C15 C18 122.6(13) . . ?
C17 C16 C15 118.6(14) . . ?
C16 C17 C12 121.1(14) . . ?
N19 C18 C23 124.0(13) . . ?
N19 C18 C15 113.4(12) . . ?
C23 C18 C15 122.3(13) . . ?
C18 N19 C20 116.5(13) . . ?
C18 N19 Re1 117.5(9) . . ?
C20 N19 Re1 125.7(10) . . ?
N19 C20 C21 123.0(15) . . ?
C22 C21 C20 118.3(16) . . ?
C21 C22 C23 122.1(15) . . ?
C18 C23 C22 115.8(14) . . ?
C31 P24 C25 103.0(5) . . ?
C31 P24 C37 101.9(5) . . ?
C25 P24 C37 101.8(5) . . ?
C31 P24 Os1 117.0(4) . . ?
C25 P24 Os1 116.2(3) . . ?
C37 P24 Os1 114.8(4) . . ?
C26 C25 C30 117.9(13) . . ?
C26 C25 P24 122.7(9) . . ?
C30 C25 P24 119.5(9) . . ?
C27 C26 C25 121.6(11) . . ?
C26 C27 C28 120.3(12) . . ?
C27 C28 C29 118.7(15) . . ?
C30 C29 C28 120.6(12) . . ?
C29 C30 C25 120.9(12) . . ?
C32 C31 C36 119.2(11) . . ?
C32 C31 P24 121.6(10) . . ?
C36 C31 P24 119.1(9) . . ?
C31 C32 C33 119.2(13) . . ?
C34 C33 C32 121.0(13) . . ?
C33 C34 C35 119.8(13) . . ?
C36 C35 C34 120.0(15) . . ?
C35 C36 C31 120.6(13) . . ?
C38 C37 C42 119.5(11) . . ?
C38 C37 P24 123.2(9) . . ?
C42 C37 P24 116.8(9) . . ?
C37 C38 C39 120.5(13) . . ?
C40 C39 C38 119.7(14) . . ?
C39 C40 C41 122.2(13) . . ?
C40 C41 C42 117.5(14) . . ?
C37 C42 C41 120.0(13) . . ?
C50 P43 C44 102.7(5) . . ?
C50 P43 C56 100.5(5) . . ?
C44 P43 C56 104.9(6) . . ?
C50 P43 Os1 116.8(4) . . ?
C44 P43 Os1 119.2(4) . . ?
C56 P43 Os1 110.6(3) . . ?
C49 C44 C45 119.6(12) . . ?
C49 C44 P43 123.0(11) . . ?
C45 C44 P43 117.4(9) . . ?
C44 C45 C46 120.0(12) . . ?
C47 C46 C45 119.5(15) . . ?
C48 C47 C46 120.8(14) . . ?
C47 C48 C49 119.2(13) . . ?
C44 C49 C48 120.8(15) . . ?
C51 C50 C55 118.5(12) . . ?
C51 C50 P43 122.4(9) . . ?
C55 C50 P43 119.0(11) . . ?
C50 C51 C52 122.9(13) . . ?
C53 C52 C51 117.4(16) . . ?
C54 C53 C52 120.7(13) . . ?
C53 C54 C55 121.9(12) . . ?
C54 C55 C50 118.4(14) . . ?
C61 C56 C57 120.1(11) . . ?
C61 C56 P43 123.4(9) . . ?
C57 C56 P43 116.3(10) . . ?
C58 C57 C56 119.1(15) . . ?
C57 C58 C59 120.1(14) . . ?
C60 C59 C58 119.9(12) . . ?
C61 C60 C59 119.8(16) . . ?
C56 C61 C60 120.8(13) . . ?
O62 C62 Os1 177.8(12) . . ?
O63 C63 Re1 177.3(15) . . ?
O64 C64 Re1 171.0(15) . . ?
O65 C65 Re1 174(2) . . ?
O65' C65' Re1 168(4) . . ?

_refine_diff_density_max         8.764
_refine_diff_density_min         -2.052
_refine_diff_density_rms         0.241

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 1504933'
_audit_update_record             
;
2016-09-19 deposited with the CCDC.
2016-11-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H43 Cl2 N4 O4 P2 Re Ru S, 2(C H2 Cl2)'
_chemical_formula_sum            'C60 H47 Cl6 N4 O4 P2 Re Ru S'
_chemical_formula_weight         1481.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Re Re -1.0185 7.2310 '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                   13.4717(5)
_cell_length_b                   15.1437(5)
_cell_length_c                   18.2941(5)
_cell_angle_alpha                66.909(3)
_cell_angle_beta                 74.098(3)
_cell_angle_gamma                64.648(4)
_cell_volume                     3077.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6839
_cell_measurement_theta_min      2.4540
_cell_measurement_theta_max      27.7690

_exptl_crystal_description       blocks
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_F_000             1468
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.27
_exptl_absorpt_coefficient_mu    2.605
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.503
_exptl_absorpt_correction_T_max  0.616
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_reflns_number            18028
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.572
_diffrn_reflns_theta_max         28.241
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.798
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.798
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.798
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             12133
_reflns_number_gt                10044
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_refine_special_details          ', SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0339P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12133
_refine_ls_number_parameters     671
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0790
_refine_ls_wR_factor_gt          0.0738
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.25162(2) 0.27240(2) 0.42430(2) 0.01786(7) Uani 1 1 d . . . . .
Re1 Re 0.01227(2) 0.76888(2) 0.00125(2) 0.03511(6) Uani 1 1 d D . . . .
Cl1 Cl 0.42926(7) 0.13782(6) 0.40210(6) 0.0300(2) Uani 1 1 d . . . . .
Cl2 Cl -0.16296(11) 0.74016(10) 0.03729(9) 0.0371(4) Uani 0.855(4) 1 d D U P A
1
C25 C 0.1503(5) 0.7903(5) -0.0326(4) 0.0536(15) Uani 0.855(4) 1 d D U P A 1
O25 O 0.2334(4) 0.8023(4) -0.0499(3) 0.0830(14) Uani 0.855(4) 1 d D U P A 1
Cl2' Cl 0.1976(9) 0.7565(9) -0.0383(7) 0.059(2) Uiso 0.145(4) 1 d D U P A 2
C25' C -0.1319(18) 0.760(4) 0.032(3) 0.061(3) Uiso 0.145(4) 1 d D U P A 2
O25' O -0.2183(13) 0.755(2) 0.0501(16) 0.058(3) Uiso 0.145(4) 1 d D U P A 2
P1 P 0.35527(7) 0.38144(7) 0.38877(5) 0.0216(2) Uani 1 1 d . . . . .
P2 P 0.15435(7) 0.15957(6) 0.44968(5) 0.0210(2) Uani 1 1 d . . . . .
N1 N 0.2908(2) 0.2066(2) 0.55026(17) 0.0229(7) Uani 1 1 d . . . . .
S2 S 0.38510(8) 0.09196(7) 0.58264(6) 0.0305(2) Uani 1 1 d . . . . .
N3 N 0.3814(3) 0.0886(2) 0.67209(19) 0.0355(8) Uani 1 1 d . . . . .
C4 C 0.3049(3) 0.1780(3) 0.6820(2) 0.0326(9) Uani 1 1 d . . . . .
C5 C 0.2756(4) 0.2075(4) 0.7513(2) 0.0468(12) Uani 1 1 d . . . . .
H5A H 0.3111 0.1630 0.7977 0.056 Uiso 1 1 calc R U . . .
C6 C 0.1952(4) 0.3010(3) 0.7505(2) 0.0469(11) Uani 1 1 d . . . . .
H6A H 0.1751 0.3221 0.7967 0.056 Uiso 1 1 calc R U . . .
C7 C 0.1417(3) 0.3667(3) 0.6819(2) 0.0368(10) Uani 1 1 d . . . . .
H7A H 0.0851 0.4308 0.6837 0.044 Uiso 1 1 calc R U . . .
C8 C 0.1676(3) 0.3422(3) 0.6136(2) 0.0265(8) Uani 1 1 d . . . . .
H8A H 0.1301 0.3882 0.5683 0.032 Uiso 1 1 calc R U . . .
C9 C 0.2517(3) 0.2466(3) 0.6112(2) 0.0246(8) Uani 1 1 d . . . . .
C10 C 0.1203(3) 0.3735(2) 0.44021(19) 0.0194(7) Uani 1 1 d . . . . .
O10 O 0.03591(19) 0.43739(18) 0.44727(14) 0.0276(6) Uani 1 1 d . . . . .
C11 C 0.2276(3) 0.3276(2) 0.3066(2) 0.0222(8) Uani 1 1 d . . . . .
H11A H 0.2619 0.2781 0.2790 0.027 Uiso 1 1 calc R U . . .
C12 C 0.1711(3) 0.4228(3) 0.2625(2) 0.0232(8) Uani 1 1 d . . . . .
H12A H 0.1356 0.4729 0.2894 0.028 Uiso 1 1 calc R U . . .
N13 N 0.0873(2) 0.6047(2) 0.06381(17) 0.0260(7) Uani 1 1 d . . . . .
C14 C 0.1067(3) 0.5636(3) 0.1399(2) 0.0270(8) Uani 1 1 d . . . . .
H14A H 0.0844 0.6090 0.1702 0.032 Uiso 1 1 calc R U . . .
C15 C 0.1574(3) 0.4587(3) 0.1783(2) 0.0236(8) Uani 1 1 d . . . . .
C16 C 0.1908(3) 0.3945(3) 0.1317(2) 0.0286(9) Uani 1 1 d . . . . .
H16A H 0.2274 0.3224 0.1543 0.034 Uiso 1 1 calc R U . . .
C17 C 0.1711(3) 0.4351(3) 0.0529(2) 0.0290(9) Uani 1 1 d . . . . .
H17A H 0.1938 0.3910 0.0213 0.035 Uiso 1 1 calc R U . . .
C18 C 0.1180(3) 0.5401(3) 0.0200(2) 0.0260(8) Uani 1 1 d . . . . .
C19 C 0.0906(3) 0.5888(3) -0.0623(2) 0.0264(8) Uani 1 1 d . . . . .
C20 C 0.1092(3) 0.5337(3) -0.1128(2) 0.0295(9) Uani 1 1 d . . . . .
H20A H 0.1425 0.4607 -0.0954 0.035 Uiso 1 1 calc R U . . .
C21 C 0.0787(3) 0.5864(3) -0.1888(2) 0.0369(10) Uani 1 1 d . . . . .
H21A H 0.0903 0.5499 -0.2243 0.044 Uiso 1 1 calc R U . . .
C22 C 0.0318(4) 0.6911(3) -0.2127(2) 0.0436(11) Uani 1 1 d . . . . .
H22A H 0.0110 0.7285 -0.2651 0.052 Uiso 1 1 calc R U . . .
C23 C 0.0152(4) 0.7413(3) -0.1607(2) 0.0440(11) Uani 1 1 d . . . . .
H23A H -0.0182 0.8143 -0.1779 0.053 Uiso 1 1 calc R U . . .
N24 N 0.0434(3) 0.6932(2) -0.08624(18) 0.0311(8) Uani 1 1 d . . . . .
C26 C -0.0534(4) 0.9070(3) -0.0648(3) 0.0559(13) Uani 1 1 d . . . . .
O26 O -0.0895(4) 0.9893(2) -0.1078(2) 0.0878(14) Uani 1 1 d . . . . .
C27 C -0.0161(4) 0.8220(3) 0.0880(3) 0.0404(11) Uani 1 1 d . . . . .
O27 O -0.0331(3) 0.8533(2) 0.1398(2) 0.0601(9) Uani 1 1 d . . . . .
C28 C 0.4760(3) 0.3662(3) 0.3113(2) 0.0265(8) Uani 1 1 d . . . . .
C29 C 0.4882(3) 0.3262(3) 0.2526(2) 0.0315(9) Uani 1 1 d . . . . .
H29A H 0.4356 0.2992 0.2536 0.038 Uiso 1 1 calc R U . . .
C30 C 0.5761(3) 0.3245(3) 0.1918(2) 0.0419(11) Uani 1 1 d . . . . .
H30A H 0.5835 0.2968 0.1513 0.050 Uiso 1 1 calc R U . . .
C31 C 0.6533(3) 0.3632(3) 0.1903(3) 0.0432(11) Uani 1 1 d . . . . .
H31A H 0.7138 0.3625 0.1486 0.052 Uiso 1 1 calc R U . . .
C32 C 0.6423(3) 0.4023(3) 0.2486(3) 0.0437(11) Uani 1 1 d . . . . .
H32A H 0.6956 0.4284 0.2476 0.052 Uiso 1 1 calc R U . . .
C33 C 0.5541(3) 0.4048(3) 0.3098(2) 0.0359(10) Uani 1 1 d . . . . .
H33A H 0.5470 0.4325 0.3503 0.043 Uiso 1 1 calc R U . . .
C34 C 0.2760(3) 0.5193(3) 0.3508(2) 0.0258(8) Uani 1 1 d . . . . .
C35 C 0.2980(3) 0.5779(3) 0.2723(2) 0.0387(10) Uani 1 1 d . . . . .
H35A H 0.3593 0.5478 0.2379 0.046 Uiso 1 1 calc R U . . .
C36 C 0.2306(4) 0.6802(3) 0.2442(3) 0.0533(13) Uani 1 1 d . . . . .
H36A H 0.2465 0.7200 0.1906 0.064 Uiso 1 1 calc R U . . .
C37 C 0.1416(4) 0.7248(3) 0.2923(3) 0.0526(13) Uani 1 1 d . . . . .
H37A H 0.0954 0.7949 0.2721 0.063 Uiso 1 1 calc R U . . .
C38 C 0.1192(3) 0.6674(3) 0.3706(3) 0.0412(11) Uani 1 1 d . . . . .
H38A H 0.0582 0.6982 0.4047 0.049 Uiso 1 1 calc R U . . .
C39 C 0.1854(3) 0.5654(3) 0.3991(2) 0.0294(9) Uani 1 1 d . . . . .
H39A H 0.1686 0.5261 0.4526 0.035 Uiso 1 1 calc R U . . .
C40 C 0.4172(3) 0.3631(3) 0.4736(2) 0.0229(8) Uani 1 1 d . . . . .
C41 C 0.3865(3) 0.4350(3) 0.5117(2) 0.0351(9) Uani 1 1 d . . . . .
H41A H 0.3346 0.5022 0.4909 0.042 Uiso 1 1 calc R U . . .
C42 C 0.4313(3) 0.4097(3) 0.5806(3) 0.0437(11) Uani 1 1 d . . . . .
H42A H 0.4088 0.4594 0.6071 0.052 Uiso 1 1 calc R U . . .
C43 C 0.5074(3) 0.3135(4) 0.6105(3) 0.0432(11) Uani 1 1 d . . . . .
H43A H 0.5379 0.2965 0.6575 0.052 Uiso 1 1 calc R U . . .
C44 C 0.5395(3) 0.2418(3) 0.5724(2) 0.0353(10) Uani 1 1 d . . . . .
H44A H 0.5918 0.1749 0.5934 0.042 Uiso 1 1 calc R U . . .
C45 C 0.4965(3) 0.2660(3) 0.5039(2) 0.0315(9) Uani 1 1 d . . . . .
H45A H 0.5209 0.2163 0.4771 0.038 Uiso 1 1 calc R U . . .
C46 C 0.1749(3) 0.0576(3) 0.5467(2) 0.0245(8) Uani 1 1 d . . . . .
C47 C 0.1356(3) 0.0861(3) 0.6158(2) 0.0271(8) Uani 1 1 d . . . . .
H47A H 0.0964 0.1567 0.6116 0.032 Uiso 1 1 calc R U . . .
C48 C 0.1527(3) 0.0128(3) 0.6909(2) 0.0349(10) Uani 1 1 d . . . . .
H48A H 0.1247 0.0330 0.7379 0.042 Uiso 1 1 calc R U . . .
C49 C 0.2100(3) -0.0883(3) 0.6966(3) 0.0446(11) Uani 1 1 d . . . . .
H49A H 0.2219 -0.1386 0.7478 0.053 Uiso 1 1 calc R U . . .
C50 C 0.2507(4) -0.1181(3) 0.6290(3) 0.0479(12) Uani 1 1 d . . . . .
H50A H 0.2911 -0.1888 0.6337 0.058 Uiso 1 1 calc R U . . .
C51 C 0.2330(3) -0.0454(3) 0.5537(2) 0.0340(9) Uani 1 1 d . . . . .
H51A H 0.2608 -0.0664 0.5071 0.041 Uiso 1 1 calc R U . . .
C52 C 0.1812(3) 0.0927(2) 0.3774(2) 0.0242(8) Uani 1 1 d . . . . .
C53 C 0.0967(3) 0.0715(3) 0.3648(2) 0.0297(9) Uani 1 1 d . . . . .
H53A H 0.0252 0.0915 0.3941 0.036 Uiso 1 1 calc R U . . .
C54 C 0.1165(3) 0.0219(3) 0.3099(2) 0.0343(9) Uani 1 1 d . . . . .
H54A H 0.0584 0.0083 0.3020 0.041 Uiso 1 1 calc R U . . .
C55 C 0.2190(4) -0.0078(3) 0.2670(2) 0.0409(10) Uani 1 1 d . . . . .
H55A H 0.2322 -0.0416 0.2293 0.049 Uiso 1 1 calc R U . . .
C56 C 0.3031(4) 0.0125(4) 0.2795(3) 0.0507(12) Uani 1 1 d . . . . .
H56A H 0.3746 -0.0084 0.2504 0.061 Uiso 1 1 calc R U . . .
C57 C 0.2847(3) 0.0619(3) 0.3331(2) 0.0383(10) Uani 1 1 d . . . . .
H57A H 0.3434 0.0756 0.3402 0.046 Uiso 1 1 calc R U . . .
C58 C 0.0035(3) 0.2202(2) 0.4575(2) 0.0219(8) Uani 1 1 d . . . . .
C59 C -0.0662(3) 0.1721(3) 0.5150(2) 0.0296(9) Uani 1 1 d . . . . .
H59A H -0.0344 0.1069 0.5529 0.036 Uiso 1 1 calc R U . . .
C60 C -0.1791(3) 0.2169(3) 0.5179(2) 0.0316(9) Uani 1 1 d . . . . .
H60A H -0.2245 0.1834 0.5582 0.038 Uiso 1 1 calc R U . . .
C61 C -0.2267(3) 0.3100(3) 0.4627(2) 0.0306(9) Uani 1 1 d . . . . .
H61A H -0.3050 0.3405 0.4641 0.037 Uiso 1 1 calc R U . . .
C62 C -0.1604(3) 0.3588(3) 0.4052(2) 0.0295(9) Uani 1 1 d . . . . .
H62A H -0.1933 0.4236 0.3673 0.035 Uiso 1 1 calc R U . . .
C63 C -0.0464(3) 0.3148(3) 0.4020(2) 0.0239(8) Uani 1 1 d . . . . .
H63A H -0.0017 0.3492 0.3617 0.029 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 C10 1.818(4) . ?
Ru1 C11 2.043(3) . ?
Ru1 N1 2.235(3) . ?
Ru1 P1 2.3946(9) . ?
Ru1 P2 2.4112(9) . ?
Ru1 Cl1 2.4466(9) . ?
Re1 C26 1.907(4) . ?
Re1 C25' 1.916(9) . ?
Re1 C25 1.917(5) . ?
Re1 C27 1.929(5) . ?
Re1 N24 2.171(3) . ?
Re1 N13 2.183(3) . ?
Re1 Cl2' 2.347(11) . ?
Re1 Cl2 2.4490(13) . ?
C25 O25 1.150(6) . ?
C25' O25' 1.148(9) . ?
P1 C34 1.828(3) . ?
P1 C40 1.832(4) . ?
P1 C28 1.838(4) . ?
P2 C58 1.828(3) . ?
P2 C46 1.834(3) . ?
P2 C52 1.838(4) . ?
N1 C9 1.350(4) . ?
N1 S2 1.642(3) . ?
S2 N3 1.605(3) . ?
N3 C4 1.350(5) . ?
C4 C5 1.408(6) . ?
C4 C9 1.443(5) . ?
C5 C6 1.363(6) . ?
C6 C7 1.409(5) . ?
C7 C8 1.355(5) . ?
C8 C9 1.414(5) . ?
C10 O10 1.149(4) . ?
C11 C12 1.339(4) . ?
C12 C15 1.455(5) . ?
N13 C14 1.332(4) . ?
N13 C18 1.363(5) . ?
C14 C15 1.392(5) . ?
C15 C16 1.393(5) . ?
C16 C17 1.379(5) . ?
C17 C18 1.383(5) . ?
C18 C19 1.465(5) . ?
C19 N24 1.357(4) . ?
C19 C20 1.383(5) . ?
C20 C21 1.379(5) . ?
C21 C22 1.362(5) . ?
C22 C23 1.354(6) . ?
C23 N24 1.342(5) . ?
C26 O26 1.154(5) . ?
C27 O27 1.147(5) . ?
C28 C29 1.371(5) . ?
C28 C33 1.395(5) . ?
C29 C30 1.383(5) . ?
C30 C31 1.387(6) . ?
C31 C32 1.357(6) . ?
C32 C33 1.391(5) . ?
C34 C39 1.386(5) . ?
C34 C35 1.390(5) . ?
C35 C36 1.384(5) . ?
C36 C37 1.365(6) . ?
C37 C38 1.382(6) . ?
C38 C39 1.376(5) . ?
C40 C41 1.376(5) . ?
C40 C45 1.396(5) . ?
C41 C42 1.393(5) . ?
C42 C43 1.370(6) . ?
C43 C44 1.371(6) . ?
C44 C45 1.378(5) . ?
C46 C51 1.385(5) . ?
C46 C47 1.389(5) . ?
C47 C48 1.390(5) . ?
C48 C49 1.363(6) . ?
C49 C50 1.375(6) . ?
C50 C51 1.390(5) . ?
C52 C57 1.393(5) . ?
C52 C53 1.402(5) . ?
C53 C54 1.383(5) . ?
C54 C55 1.369(5) . ?
C55 C56 1.387(6) . ?
C56 C57 1.366(6) . ?
C58 C63 1.393(4) . ?
C58 C59 1.401(4) . ?
C59 C60 1.370(5) . ?
C60 C61 1.372(5) . ?
C61 C62 1.375(5) . ?
C62 C63 1.382(5) . ?

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
C10 Ru1 C11 86.91(14) . . ?
C10 Ru1 N1 96.96(13) . . ?
C11 Ru1 N1 175.87(12) . . ?
C10 Ru1 P1 93.17(10) . . ?
C11 Ru1 P1 87.35(9) . . ?
N1 Ru1 P1 91.01(7) . . ?
C10 Ru1 P2 89.66(10) . . ?
C11 Ru1 P2 88.96(9) . . ?
N1 Ru1 P2 92.47(7) . . ?
P1 Ru1 P2 175.21(3) . . ?
C10 Ru1 Cl1 179.35(10) . . ?
C11 Ru1 Cl1 92.89(10) . . ?
N1 Ru1 Cl1 83.22(8) . . ?
P1 Ru1 Cl1 86.20(3) . . ?
P2 Ru1 Cl1 90.95(3) . . ?
C26 Re1 C25' 88.4(14) . . ?
C26 Re1 C25 86.9(3) . . ?
C26 Re1 C27 88.16(19) . . ?
C25' Re1 C27 88.9(15) . . ?
C25 Re1 C27 89.5(2) . . ?
C26 Re1 N24 97.59(17) . . ?
C25' Re1 N24 88.4(15) . . ?
C25 Re1 N24 93.7(2) . . ?
C27 Re1 N24 173.58(13) . . ?
C26 Re1 N13 172.43(17) . . ?
C25' Re1 N13 90.6(14) . . ?
C25 Re1 N13 94.3(2) . . ?
C27 Re1 N13 99.31(14) . . ?
N24 Re1 N13 74.89(11) . . ?
C26 Re1 Cl2' 97.4(3) . . ?
C25' Re1 Cl2' 171.9(15) . . ?
C27 Re1 Cl2' 96.9(3) . . ?
N24 Re1 Cl2' 85.2(3) . . ?
N13 Re1 Cl2' 83.0(3) . . ?
C26 Re1 Cl2 92.43(16) . . ?
C25 Re1 Cl2 176.8(2) . . ?
C27 Re1 Cl2 93.67(13) . . ?
N24 Re1 Cl2 83.28(8) . . ?
N13 Re1 Cl2 85.94(8) . . ?
O25 C25 Re1 177.3(6) . . ?
O25' C25' Re1 180(5) . . ?
C34 P1 C40 106.34(17) . . ?
C34 P1 C28 101.44(16) . . ?
C40 P1 C28 101.56(16) . . ?
C34 P1 Ru1 114.92(11) . . ?
C40 P1 Ru1 111.97(10) . . ?
C28 P1 Ru1 118.97(13) . . ?
C58 P2 C46 102.06(15) . . ?
C58 P2 C52 100.49(16) . . ?
C46 P2 C52 104.99(16) . . ?
C58 P2 Ru1 115.46(11) . . ?
C46 P2 Ru1 112.45(11) . . ?
C52 P2 Ru1 119.29(11) . . ?
C9 N1 S2 107.2(2) . . ?
C9 N1 Ru1 131.3(2) . . ?
S2 N1 Ru1 121.51(17) . . ?
N3 S2 N1 99.60(17) . . ?
C4 N3 S2 108.1(3) . . ?
N3 C4 C5 126.9(4) . . ?
N3 C4 C9 112.8(4) . . ?
C5 C4 C9 120.3(4) . . ?
C6 C5 C4 118.7(4) . . ?
C5 C6 C7 120.8(4) . . ?
C8 C7 C6 122.7(4) . . ?
C7 C8 C9 118.5(3) . . ?
N1 C9 C8 128.7(3) . . ?
N1 C9 C4 112.4(3) . . ?
C8 C9 C4 118.9(3) . . ?
O10 C10 Ru1 176.8(3) . . ?
C12 C11 Ru1 129.9(3) . . ?
C11 C12 C15 127.9(3) . . ?
C14 N13 C18 118.1(3) . . ?
C14 N13 Re1 125.5(3) . . ?
C18 N13 Re1 116.4(2) . . ?
N13 C14 C15 124.7(4) . . ?
C14 C15 C16 116.1(3) . . ?
C14 C15 C12 119.6(3) . . ?
C16 C15 C12 124.2(3) . . ?
C17 C16 C15 120.3(3) . . ?
C16 C17 C18 119.8(4) . . ?
N13 C18 C17 120.9(3) . . ?
N13 C18 C19 115.9(3) . . ?
C17 C18 C19 123.2(4) . . ?
N24 C19 C20 121.3(3) . . ?
N24 C19 C18 115.6(3) . . ?
C20 C19 C18 123.2(3) . . ?
C21 C20 C19 119.0(4) . . ?
C22 C21 C20 119.5(4) . . ?
C23 C22 C21 119.1(4) . . ?
N24 C23 C22 123.4(4) . . ?
C23 N24 C19 117.8(4) . . ?
C23 N24 Re1 125.0(3) . . ?
C19 N24 Re1 117.2(2) . . ?
O26 C26 Re1 176.7(5) . . ?
O27 C27 Re1 179.8(4) . . ?
C29 C28 C33 119.3(3) . . ?
C29 C28 P1 123.3(3) . . ?
C33 C28 P1 117.2(3) . . ?
C28 C29 C30 120.8(4) . . ?
C29 C30 C31 119.8(4) . . ?
C32 C31 C30 119.7(4) . . ?
C31 C32 C33 121.1(4) . . ?
C32 C33 C28 119.3(4) . . ?
C39 C34 C35 118.5(3) . . ?
C39 C34 P1 119.4(3) . . ?
C35 C34 P1 121.8(3) . . ?
C36 C35 C34 119.9(4) . . ?
C37 C36 C35 121.0(4) . . ?
C36 C37 C38 119.5(4) . . ?
C39 C38 C37 119.9(4) . . ?
C38 C39 C34 121.1(4) . . ?
C41 C40 C45 118.7(4) . . ?
C41 C40 P1 124.9(3) . . ?
C45 C40 P1 116.3(3) . . ?
C40 C41 C42 120.3(4) . . ?
C43 C42 C41 120.3(4) . . ?
C42 C43 C44 119.8(4) . . ?
C43 C44 C45 120.5(4) . . ?
C44 C45 C40 120.3(4) . . ?
C51 C46 C47 118.9(3) . . ?
C51 C46 P2 122.8(3) . . ?
C47 C46 P2 118.2(3) . . ?
C46 C47 C48 121.0(3) . . ?
C49 C48 C47 119.4(4) . . ?
C48 C49 C50 120.7(4) . . ?
C49 C50 C51 120.3(4) . . ?
C46 C51 C50 119.8(4) . . ?
C57 C52 C53 117.6(4) . . ?
C57 C52 P2 121.8(3) . . ?
C53 C52 P2 120.5(3) . . ?
C54 C53 C52 120.6(4) . . ?
C55 C54 C53 120.8(4) . . ?
C54 C55 C56 118.9(4) . . ?
C57 C56 C55 121.1(4) . . ?
C56 C57 C52 121.0(4) . . ?
C63 C58 C59 117.4(3) . . ?
C63 C58 P2 120.2(2) . . ?
C59 C58 P2 122.3(3) . . ?
C60 C59 C58 121.5(3) . . ?
C59 C60 C61 120.2(3) . . ?
C60 C61 C62 119.5(3) . . ?
C61 C62 C63 120.8(3) . . ?
C62 C63 C58 120.5(3) . . ?

_refine_diff_density_max         0.737
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.089



#===END

