# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_so12cult
_database_code_depnum_ccdc_archive 'CCDC 1010165'
_audit_update_record             
;
2014-06-25 deposited with the CCDC.
2015-02-03 downloaded from the CCDC.
;
_audit_creation_date             2012-01-20
_audit_creation_method           
;
  Olex2 1.1-beta
  (compiled Nov  1 2011 20:42:30, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C26 H50 Cl2 Co Ir N O10 P3 Re'
_chemical_formula_sum            'C26 H50 Cl2 Co Ir N O10 P3 Re'
_chemical_formula_weight         1137.81
_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 0.0181 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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 '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'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   14.7743(10)
_cell_length_b                   13.7892(10)
_cell_length_c                   18.2139(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.506(10)
_cell_angle_gamma                90.00
_cell_volume                     3710.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14070
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      71.3983
_cell_measurement_theta_min      4.0177
_exptl_absorpt_coefficient_mu    19.480
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.037
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2204
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20667
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.48
_diffrn_reflns_theta_min         4.02
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   32.00   77.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000  120.0000 45

#__ type_ start__ end____ width___ exp.time_
  2 omega -111.00  -18.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  125.0000 -150.0000 93

#__ type_ start__ end____ width___ exp.time_
  3 omega   73.00  126.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000   90.0000 53

#__ type_ start__ end____ width___ exp.time_
  4 omega   89.00  123.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000  -30.0000 34

#__ type_ start__ end____ width___ exp.time_
  5 omega  -17.00   67.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  -38.0000   90.0000 84

#__ type_ start__ end____ width___ exp.time_
  6 omega   13.00  128.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   19.0000   90.0000 115

#__ type_ start__ end____ width___ exp.time_
  7 omega  -87.00  -12.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000   64.0000   90.0000 75

#__ type_ start__ end____ width___ exp.time_
  8 omega   39.00   65.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega   41.00   71.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000  -90.0000 30

#__ type_ start__ end____ width___ exp.time_
 10 omega   45.00  149.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -93.0000   86.0000 104

#__ type_ start__ end____ width___ exp.time_
 11 omega   39.00   66.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
 12 omega   42.00   83.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000 -150.0000 41

#__ type_ start__ end____ width___ exp.time_
 13 omega   43.00  147.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000 -120.0000 104

#__ type_ start__ end____ width___ exp.time_
 14 omega   38.00   67.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000   90.0000 29

#__ type_ start__ end____ width___ exp.time_
 15 omega   42.00   70.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000    0.0000 28

#__ type_ start__ end____ width___ exp.time_
 16 omega   42.00  173.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   12.0000  -30.0000 131

#__ type_ start__ end____ width___ exp.time_
 17 omega   37.00   72.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  -60.0000 35

#__ type_ start__ end____ width___ exp.time_
 18 omega   44.00   69.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
 19 omega   41.00   71.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000 -120.0000 30

#__ type_ start__ end____ width___ exp.time_
 20 omega   41.00   72.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000    0.0000 31

#__ type_ start__ end____ width___ exp.time_
 21 omega   41.00   72.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  150.0000 31

#__ type_ start__ end____ width___ exp.time_
 22 omega   98.00  163.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   64.0000 -180.0000 65
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0658432000
_diffrn_orient_matrix_UB_12      -0.0474946000
_diffrn_orient_matrix_UB_13      -0.0543266000
_diffrn_orient_matrix_UB_21      -0.0095400000
_diffrn_orient_matrix_UB_22      -0.0973211000
_diffrn_orient_matrix_UB_23      0.0406875000
_diffrn_orient_matrix_UB_31      -0.0803517000
_diffrn_orient_matrix_UB_32      -0.0274744000
_diffrn_orient_matrix_UB_33      -0.0504173000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           35
_diffrn_source_power             1.75
_diffrn_source_target            Cu
_diffrn_source_voltage           50
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6367
_reflns_number_total             6613
_reflns_odcompleteness_completeness 99.40
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007). 40, 609-613'
_refine_diff_density_max         2.081
_refine_diff_density_min         -3.429
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         6613
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0370
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0699P)²+2.9163P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.0978
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.221877(13) 0.102511(13) 0.663157(10) 0.02014(9) Uani 1 1 d . A .
Re1 Re 0.186130(13) 0.359182(13) 0.696198(10) 0.01712(9) Uani 1 1 d . A .
Co1 Co 0.34246(5) 0.57679(5) 0.61754(4) 0.01612(16) Uani 1 1 d . . .
Cl1 Cl 0.03163(8) 0.35319(8) 0.66804(8) 0.0294(3) Uani 1 1 d . . .
Cl2 Cl 0.35542(11) 0.10155(11) 0.73488(11) 0.0496(4) Uani 1 1 d . . .
P1 P 0.38250(8) 0.47503(8) 0.70051(6) 0.0193(2) Uani 1 1 d . . .
P2 P 0.21613(8) 0.60119(7) 0.67328(6) 0.0165(2) Uani 1 1 d . . .
P3 P 0.28592(8) 0.45965(8) 0.55357(6) 0.0192(2) Uani 1 1 d . A .
O1 O 0.4753(2) 0.4286(3) 0.6752(2) 0.0346(9) Uani 1 1 d . . .
O2 O 0.4047(3) 0.5283(3) 0.7758(2) 0.0393(10) Uani 1 1 d . . .
O3 O 0.2335(2) 0.6769(2) 0.73785(18) 0.0248(7) Uani 1 1 d . . .
O4 O 0.1459(3) 0.6599(2) 0.6233(2) 0.0269(7) Uani 1 1 d . . .
O5 O 0.2459(3) 0.5058(3) 0.4806(2) 0.0341(9) Uani 1 1 d . . .
O6 O 0.3617(3) 0.3886(3) 0.5229(2) 0.0327(8) Uani 1 1 d D . .
O7 O 0.3186(2) 0.3911(2) 0.7184(2) 0.0243(7) Uani 1 1 d . . .
O8 O 0.1682(2) 0.5136(2) 0.70403(18) 0.0219(7) Uani 1 1 d . . .
O9 O 0.2130(2) 0.3966(2) 0.58719(18) 0.0233(7) Uani 1 1 d . . .
O10 O 0.1632(3) 0.3598(2) 0.8003(2) 0.0305(8) Uani 1 1 d . . .
N1 N 0.2051(3) 0.2394(3) 0.6842(2) 0.0241(8) Uani 1 1 d . . .
C1 C 0.1211(6) 0.2828(5) 0.8358(4) 0.0506(17) Uani 1 1 d . A .
H1A H 0.0593 0.2752 0.8165 0.076 Uiso 1 1 calc R . .
H1B H 0.1190 0.2960 0.8886 0.076 Uiso 1 1 calc R . .
H1C H 0.1553 0.2231 0.8272 0.076 Uiso 1 1 calc R . .
C2 C 0.3639(4) 0.7250(4) 0.6139(3) 0.0377(14) Uani 1 1 d . . .
H2 H 0.3276 0.7722 0.6377 0.045 Uiso 1 1 calc R . .
C3 C 0.3500(4) 0.6885(4) 0.5415(3) 0.0386(14) Uani 1 1 d . . .
H3 H 0.3030 0.7066 0.5083 0.046 Uiso 1 1 calc R . .
C4 C 0.4200(4) 0.6196(4) 0.5283(3) 0.0338(13) Uani 1 1 d . . .
H4 H 0.4278 0.5834 0.4845 0.041 Uiso 1 1 calc R . .
C5 C 0.4402(4) 0.6792(4) 0.6438(3) 0.0343(12) Uani 1 1 d . . .
H5 H 0.4644 0.6898 0.6916 0.041 Uiso 1 1 calc R . .
C6 C 0.4755(4) 0.6142(4) 0.5910(3) 0.0334(12) Uani 1 1 d . . .
H6 H 0.5275 0.5743 0.5970 0.040 Uiso 1 1 calc R . .
C11 C 0.5221(5) 0.3562(5) 0.7191(4) 0.0445(16) Uani 1 1 d . . .
H11A H 0.4816 0.3003 0.7282 0.053 Uiso 1 1 calc R . .
H11B H 0.5402 0.3842 0.7671 0.053 Uiso 1 1 calc R . .
C12 C 0.6027(5) 0.3241(6) 0.6789(4) 0.0486(16) Uani 1 1 d . . .
H12A H 0.5839 0.2921 0.6332 0.073 Uiso 1 1 calc R . .
H12B H 0.6373 0.2783 0.7093 0.073 Uiso 1 1 calc R . .
H12C H 0.6406 0.3803 0.6675 0.073 Uiso 1 1 calc R . .
C13 C 0.3881(5) 0.4889(6) 0.8475(3) 0.0512(17) Uani 1 1 d . . .
H13A H 0.4061 0.4198 0.8488 0.061 Uiso 1 1 calc R . .
H13B H 0.3227 0.4930 0.8584 0.061 Uiso 1 1 calc R . .
C14 C 0.4392(7) 0.5425(9) 0.9021(4) 0.076(3) Uani 1 1 d . . .
H14A H 0.5026 0.5468 0.8871 0.115 Uiso 1 1 calc R . .
H14B H 0.4356 0.5091 0.9495 0.115 Uiso 1 1 calc R . .
H14C H 0.4140 0.6079 0.9068 0.115 Uiso 1 1 calc R . .
C15 C 0.1600(4) 0.7001(4) 0.7872(3) 0.0333(12) Uani 1 1 d . . .
H15A H 0.1018 0.6798 0.7647 0.040 Uiso 1 1 calc R . .
H15B H 0.1578 0.7712 0.7949 0.040 Uiso 1 1 calc R . .
C16 C 0.1717(5) 0.6516(6) 0.8583(4) 0.0495(17) Uani 1 1 d . . .
H16A H 0.1721 0.5812 0.8510 0.074 Uiso 1 1 calc R . .
H16B H 0.1217 0.6693 0.8907 0.074 Uiso 1 1 calc R . .
H16C H 0.2292 0.6719 0.8808 0.074 Uiso 1 1 calc R . .
C17 C 0.0706(4) 0.6136(5) 0.5873(4) 0.0437(15) Uani 1 1 d . . .
H17A H 0.0203 0.6048 0.6222 0.052 Uiso 1 1 calc R . .
H17B H 0.0888 0.5490 0.5688 0.052 Uiso 1 1 calc R . .
C18 C 0.0410(6) 0.6762(6) 0.5251(4) 0.059(2) Uani 1 1 d . . .
H18A H 0.0920 0.6870 0.4921 0.089 Uiso 1 1 calc R . .
H18B H 0.0197 0.7385 0.5442 0.089 Uiso 1 1 calc R . .
H18C H -0.0084 0.6442 0.4982 0.089 Uiso 1 1 calc R . .
C19 C 0.2129(6) 0.4432(5) 0.4214(3) 0.0507(17) Uani 1 1 d . . .
H19A H 0.2643 0.4090 0.3984 0.061 Uiso 1 1 calc R . .
H19B H 0.1710 0.3939 0.4413 0.061 Uiso 1 1 calc R . .
C20 C 0.1663(5) 0.5019(5) 0.3669(3) 0.0488(16) Uani 1 1 d . . .
H20A H 0.1543 0.4629 0.3230 0.073 Uiso 1 1 calc R . .
H20B H 0.2042 0.5576 0.3540 0.073 Uiso 1 1 calc R . .
H20C H 0.1089 0.5250 0.3871 0.073 Uiso 1 1 calc R . .
C21 C 0.3790(5) 0.2900(5) 0.5456(4) 0.0340(15) Uiso 0.78 1 d PD A 1
H21A H 0.3457 0.2759 0.5913 0.041 Uiso 0.78 1 calc PR A 1
H21B H 0.4445 0.2813 0.5557 0.041 Uiso 0.78 1 calc PR A 1
C22 C 0.3494(8) 0.2220(9) 0.4865(6) 0.074(3) Uiso 0.78 1 d PD A 1
H22A H 0.3798 0.2388 0.4406 0.110 Uiso 0.78 1 calc PR A 1
H22B H 0.2837 0.2269 0.4796 0.110 Uiso 0.78 1 calc PR A 1
H22C H 0.3653 0.1554 0.5005 0.110 Uiso 0.78 1 calc PR A 1
C21A C 0.3454(16) 0.2889(14) 0.5165(14) 0.028(5) Uiso 0.22 1 d PD A 2
H21C H 0.3388 0.2753 0.4634 0.034 Uiso 0.22 1 calc PR A 2
H21D H 0.2854 0.2771 0.5385 0.034 Uiso 0.22 1 calc PR A 2
C22A C 0.407(3) 0.213(3) 0.547(2) 0.073(10) Uiso 0.22 1 d PD A 2
H22D H 0.4515 0.1945 0.5095 0.109 Uiso 0.22 1 calc PR A 2
H22E H 0.3720 0.1558 0.5609 0.109 Uiso 0.22 1 calc PR A 2
H22F H 0.4392 0.2384 0.5902 0.109 Uiso 0.22 1 calc PR A 2
C31 C 0.2111(4) -0.0547(3) 0.6693(3) 0.0290(11) Uani 1 1 d . . .
H31 H 0.2468 -0.0847 0.7103 0.035 Uiso 1 1 calc R A .
C32 C 0.2620(4) -0.0295(4) 0.6085(3) 0.0349(12) Uani 1 1 d . A .
H32 H 0.3279 -0.0452 0.6130 0.042 Uiso 1 1 calc R . .
C33 C 0.2249(6) -0.0338(6) 0.5316(4) 0.060(2) Uani 1 1 d . . .
H33A H 0.2756 -0.0234 0.4973 0.072 Uiso 1 1 calc R A .
H33B H 0.2015 -0.1001 0.5229 0.072 Uiso 1 1 calc R . .
C34 C 0.1520(8) 0.0362(8) 0.5128(4) 0.084(3) Uani 1 1 d . A .
H34A H 0.0958 -0.0004 0.5018 0.101 Uiso 1 1 calc R . .
H34B H 0.1691 0.0714 0.4676 0.101 Uiso 1 1 calc R . .
C35 C 0.1322(5) 0.1102(4) 0.5730(3) 0.0383(14) Uani 1 1 d . . .
H35 H 0.1224 0.1775 0.5542 0.046 Uiso 1 1 calc R A .
C36 C 0.0827(4) 0.0889(4) 0.6362(4) 0.0377(14) Uani 1 1 d . A .
H36 H 0.0445 0.1438 0.6539 0.045 Uiso 1 1 calc R . .
C37 C 0.0455(5) -0.0107(6) 0.6547(6) 0.076(3) Uani 1 1 d . . .
H37A H 0.0094 -0.0053 0.7000 0.091 Uiso 1 1 calc R A .
H37B H 0.0039 -0.0310 0.6146 0.091 Uiso 1 1 calc R . .
C38 C 0.1135(5) -0.0866(4) 0.6654(4) 0.0476(17) Uani 1 1 d . A .
H38A H 0.1072 -0.1338 0.6246 0.057 Uiso 1 1 calc R . .
H38B H 0.0994 -0.1215 0.7114 0.057 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 Cl2 2.3567(15) . ?
Ir1 N1 1.942(4) . ?
Ir1 C31 2.176(5) . ?
Ir1 C32 2.161(5) . ?
Ir1 C35 2.103(6) . ?
Ir1 C36 2.118(6) . ?
Re1 Cl1 2.3366(13) . ?
Re1 O7 2.042(3) . ?
Re1 O8 2.150(3) . ?
Re1 O9 2.093(3) . ?
Re1 O10 1.929(4) . ?
Re1 N1 1.690(4) . ?
Co1 P1 2.1416(13) . ?
Co1 P2 2.1588(13) . ?
Co1 P3 2.1557(13) . ?
Co1 C2 2.069(5) . ?
Co1 C3 2.076(5) . ?
Co1 C4 2.082(5) . ?
Co1 C5 2.073(5) . ?
Co1 C6 2.094(5) . ?
P1 O1 1.586(4) . ?
P1 O2 1.586(4) . ?
P1 O7 1.531(3) . ?
P2 O3 1.591(3) . ?
P2 O4 1.594(4) . ?
P2 O8 1.511(3) . ?
P3 O5 1.583(4) . ?
P3 O6 1.593(4) . ?
P3 O9 1.518(4) . ?
O1 C11 1.451(6) . ?
O2 C13 1.438(7) . ?
O3 C15 1.451(6) . ?
O4 C17 1.437(7) . ?
O5 C19 1.463(7) . ?
O6 C21 1.443(8) . ?
O6 C21A 1.399(19) . ?
O10 C1 1.393(7) . ?
C2 C3 1.425(9) . ?
C2 C5 1.400(9) . ?
C3 C4 1.428(9) . ?
C4 C6 1.401(9) . ?
C5 C6 1.417(8) . ?
C11 C12 1.472(9) . ?
C13 C14 1.446(11) . ?
C15 C16 1.466(8) . ?
C17 C18 1.486(9) . ?
C19 C20 1.449(9) . ?
C21 C22 1.491(12) . ?
C21A C22A 1.495(19) . ?
C31 C32 1.389(8) . ?
C31 C38 1.508(9) . ?
C32 C33 1.500(9) . ?
C33 C34 1.485(12) . ?
C34 C35 1.529(10) . ?
C35 C36 1.399(10) . ?
C36 C37 1.517(8) . ?
C37 C38 1.463(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
N1 Ir1 Cl2 90.19(13) . . ?
N1 Ir1 C31 161.47(18) . . ?
N1 Ir1 C32 161.05(19) . . ?
N1 Ir1 C35 91.4(2) . . ?
N1 Ir1 C36 90.4(2) . . ?
C31 Ir1 Cl2 91.57(15) . . ?
C32 Ir1 Cl2 91.09(18) . . ?
C32 Ir1 C31 37.3(2) . . ?
C35 Ir1 Cl2 162.1(2) . . ?
C35 Ir1 C31 92.5(2) . . ?
C35 Ir1 C32 81.7(2) . . ?
C35 Ir1 C36 38.7(3) . . ?
C36 Ir1 Cl2 159.1(2) . . ?
C36 Ir1 C31 81.5(2) . . ?
C36 Ir1 C32 95.1(2) . . ?
O7 Re1 Cl1 169.54(9) . . ?
O7 Re1 O8 83.79(13) . . ?
O7 Re1 O9 86.88(14) . . ?
O8 Re1 Cl1 85.93(10) . . ?
O9 Re1 Cl1 89.62(10) . . ?
O9 Re1 O8 80.97(12) . . ?
O10 Re1 Cl1 92.06(13) . . ?
O10 Re1 O7 88.90(16) . . ?
O10 Re1 O8 84.68(13) . . ?
O10 Re1 O9 165.40(13) . . ?
N1 Re1 Cl1 95.76(14) . . ?
N1 Re1 O7 94.36(17) . . ?
N1 Re1 O8 175.56(16) . . ?
N1 Re1 O9 94.91(15) . . ?
N1 Re1 O10 99.34(16) . . ?
P1 Co1 P2 90.28(5) . . ?
P1 Co1 P3 89.64(5) . . ?
P3 Co1 P2 92.21(5) . . ?
C2 Co1 P1 128.92(19) . . ?
C2 Co1 P2 89.66(16) . . ?
C2 Co1 P3 141.39(19) . . ?
C2 Co1 C3 40.2(2) . . ?
C2 Co1 C4 67.0(2) . . ?
C2 Co1 C5 39.5(3) . . ?
C2 Co1 C6 66.7(2) . . ?
C3 Co1 P1 160.27(17) . . ?
C3 Co1 P2 104.45(18) . . ?
C3 Co1 P3 102.60(19) . . ?
C3 Co1 C4 40.2(3) . . ?
C3 Co1 C6 66.9(2) . . ?
C4 Co1 P1 125.85(19) . . ?
C4 Co1 P2 143.81(19) . . ?
C4 Co1 P3 90.22(16) . . ?
C4 Co1 C6 39.2(2) . . ?
C5 Co1 P1 95.49(17) . . ?
C5 Co1 P2 112.89(17) . . ?
C5 Co1 P3 154.29(17) . . ?
C5 Co1 C3 66.9(2) . . ?
C5 Co1 C4 66.4(2) . . ?
C5 Co1 C6 39.8(2) . . ?
C6 Co1 P1 94.04(17) . . ?
C6 Co1 P2 152.59(17) . . ?
C6 Co1 P3 114.84(17) . . ?
O1 P1 Co1 107.05(14) . . ?
O1 P1 O2 105.4(2) . . ?
O2 P1 Co1 111.11(16) . . ?
O7 P1 Co1 118.59(14) . . ?
O7 P1 O1 107.1(2) . . ?
O7 P1 O2 106.8(2) . . ?
O3 P2 Co1 108.41(14) . . ?
O3 P2 O4 100.87(19) . . ?
O4 P2 Co1 111.81(15) . . ?
O8 P2 Co1 117.36(14) . . ?
O8 P2 O3 108.87(19) . . ?
O8 P2 O4 108.2(2) . . ?
O5 P3 Co1 107.01(14) . . ?
O5 P3 O6 102.2(2) . . ?
O6 P3 Co1 112.38(16) . . ?
O9 P3 Co1 118.95(14) . . ?
O9 P3 O5 107.9(2) . . ?
O9 P3 O6 107.0(2) . . ?
C11 O1 P1 121.7(4) . . ?
C13 O2 P1 125.1(4) . . ?
C15 O3 P2 119.1(3) . . ?
C17 O4 P2 122.2(3) . . ?
C19 O5 P3 120.1(4) . . ?
C21 O6 P3 127.0(4) . . ?
C21A O6 P3 120.8(10) . . ?
C21A O6 C21 29.5(9) . . ?
P1 O7 Re1 135.4(2) . . ?
P2 O8 Re1 135.2(2) . . ?
P3 O9 Re1 131.7(2) . . ?
C1 O10 Re1 122.4(4) . . ?
Re1 N1 Ir1 175.5(3) . . ?
C3 C2 Co1 70.1(3) . . ?
C5 C2 Co1 70.4(3) . . ?
C5 C2 C3 108.0(5) . . ?
C2 C3 Co1 69.7(3) . . ?
C2 C3 C4 107.0(5) . . ?
C4 C3 Co1 70.2(3) . . ?
C3 C4 Co1 69.7(3) . . ?
C6 C4 Co1 70.8(3) . . ?
C6 C4 C3 108.6(5) . . ?
C2 C5 Co1 70.1(3) . . ?
C2 C5 C6 108.8(5) . . ?
C6 C5 Co1 70.9(3) . . ?
C4 C6 Co1 69.9(3) . . ?
C4 C6 C5 107.7(5) . . ?
C5 C6 Co1 69.3(3) . . ?
O1 C11 C12 108.5(5) . . ?
O2 C13 C14 109.9(6) . . ?
O3 C15 C16 111.3(5) . . ?
O4 C17 C18 108.2(6) . . ?
C20 C19 O5 109.2(6) . . ?
O6 C21 C22 109.6(7) . . ?
O6 C21A C22A 124(3) . . ?
C32 C31 Ir1 70.7(3) . . ?
C32 C31 C38 124.0(6) . . ?
C38 C31 Ir1 111.1(4) . . ?
C31 C32 Ir1 71.9(3) . . ?
C31 C32 C33 122.6(6) . . ?
C33 C32 Ir1 111.4(4) . . ?
C34 C33 C32 116.6(6) . . ?
C33 C34 C35 114.3(6) . . ?
C34 C35 Ir1 113.8(5) . . ?
C36 C35 Ir1 71.2(3) . . ?
C36 C35 C34 123.7(7) . . ?
C35 C36 Ir1 70.1(3) . . ?
C35 C36 C37 124.4(7) . . ?
C37 C36 Ir1 112.4(4) . . ?
C38 C37 C36 115.3(6) . . ?
C37 C38 C31 116.8(5) . . ?

####################################################################### 
# 
# 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_vin50
_database_code_depnum_ccdc_archive 'CCDC 1010166'
_audit_update_record             
;
2014-06-25 deposited with the CCDC.
2015-02-03 downloaded from the CCDC.
;
_audit_creation_date             2011-11-25
_audit_creation_method           
;
  Olex2 1.1-beta
  (compiled Nov  1 2011 20:42:30, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C43 H62 Cl2 Co Ir N O9 P4 Re, F6 P, C H2 Cl2'
_chemical_formula_sum            'C44 H64 Cl4 Co F6 Ir N O9 P5 Re'
_chemical_formula_weight         1598.94
_chemical_absolute_configuration ad
_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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pna2(1)

_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 '-x+1/2, y+1/2, z+1/2'
4 'x+1/2, -y+1/2, z'

_cell_length_a                   16.2567(2)
_cell_length_b                   15.5814(2)
_cell_length_c                   22.6734(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5743.22(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15181
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      28.3020
_cell_measurement_theta_min      2.9896
_exptl_absorpt_coefficient_mu    5.094
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3132
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.17
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            33721
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.00
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -86.00   14.80   0.8000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.1205  -77.0000 -150.0000 126

#__ type_ start__ end____ width___ exp.time_
  2 omega -106.00   35.60   0.8000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.1205    0.0000 -150.0000 177

#__ type_ start__ end____ width___ exp.time_
  3 omega  -45.00   49.40   0.8000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.1205   57.0000    0.0000 118

#__ type_ start__ end____ width___ exp.time_
  4 omega  -74.00    5.20   0.8000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.1205   93.0000  100.0000 99
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0245079000
_diffrn_orient_matrix_UB_12      0.0352834000
_diffrn_orient_matrix_UB_13      -0.0074645000
_diffrn_orient_matrix_UB_21      -0.0177295000
_diffrn_orient_matrix_UB_22      0.0213287000
_diffrn_orient_matrix_UB_23      0.0244097000
_diffrn_orient_matrix_UB_31      0.0339945000
_diffrn_orient_matrix_UB_32      -0.0142897000
_diffrn_orient_matrix_UB_33      0.0181027000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           40
_diffrn_source_power             2.0
_diffrn_source_target            Mo
_diffrn_source_voltage           50
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                9466
_reflns_number_total             9919
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.364
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.007(4)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         9919
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0279
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0290P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0581
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.117097(11) 0.577521(13) 0.221057(10) 0.01992(5) Uani 1 1 d . . .
Co3 Co 0.19869(5) 0.44493(5) 0.08037(3) 0.02750(17) Uani 1 1 d . . .
Ir1 Ir 0.206791(13) 0.770160(14) 0.279134(11) 0.03221(6) Uani 1 1 d . . .
Cl1 Cl -0.01723(7) 0.62643(9) 0.21657(7) 0.0327(3) Uani 1 1 d . . .
Cl2 Cl 0.32068(11) 0.70390(12) 0.32295(9) 0.0578(5) Uani 1 1 d . . .
P1 P 0.13844(9) 0.56759(10) 0.07690(6) 0.0257(3) Uani 1 1 d . . .
P2 P 0.10865(8) 0.39612(10) 0.14060(6) 0.0274(3) Uani 1 1 d . . .
P3 P 0.27127(8) 0.48758(10) 0.15462(6) 0.0268(3) Uani 1 1 d . . .
P4 P 0.08492(8) 0.52240(9) 0.32118(6) 0.0228(3) Uani 1 1 d . . .
O1 O 0.1771(3) 0.6345(3) 0.03242(17) 0.0400(10) Uani 1 1 d . . .
O2 O 0.0495(2) 0.5562(3) 0.05002(18) 0.0342(9) Uani 1 1 d . . .
O3 O 0.0330(2) 0.3473(3) 0.1113(2) 0.0471(12) Uani 1 1 d . . .
O4 O 0.1505(2) 0.3200(3) 0.17562(17) 0.0367(10) Uani 1 1 d . . .
O5 O 0.3383(3) 0.4200(3) 0.17429(18) 0.0444(11) Uani 1 1 d . . .
O6 O 0.3253(2) 0.5646(3) 0.13328(16) 0.0345(10) Uani 1 1 d . B .
O7 O 0.1317(2) 0.6161(2) 0.13584(15) 0.0273(8) Uani 1 1 d . . .
O8 O 0.0713(2) 0.4604(2) 0.18362(15) 0.0230(8) Uani 1 1 d . . .
O9 O 0.2249(2) 0.5126(2) 0.21133(16) 0.0245(8) Uani 1 1 d . . .
N1 N 0.1593(3) 0.6668(3) 0.25277(19) 0.0287(10) Uani 1 1 d . . .
C1 C 0.1805(4) 0.4139(5) -0.0080(3) 0.0497(19) Uani 1 1 d . . .
H1 H 0.1356 0.4324 -0.0315 0.060 Uiso 1 1 calc R . .
C2 C 0.1817(5) 0.3420(5) 0.0249(3) 0.058(2) Uani 1 1 d . . .
H2 H 0.1382 0.3016 0.0286 0.069 Uiso 1 1 calc R . .
C3 C 0.2592(6) 0.3372(6) 0.0531(3) 0.071(3) Uani 1 1 d . . .
H3 H 0.2778 0.2931 0.0788 0.085 Uiso 1 1 calc R . .
C4 C 0.3037(5) 0.4113(7) 0.0353(4) 0.065(3) Uani 1 1 d . . .
H4 H 0.3578 0.4262 0.0474 0.079 Uiso 1 1 calc R . .
C5 C 0.2556(5) 0.4571(5) -0.0022(3) 0.0530(19) Uani 1 1 d . . .
H5 H 0.2702 0.5093 -0.0211 0.064 Uiso 1 1 calc R . .
C11 C 0.2308(4) 0.7056(5) 0.0492(3) 0.0515(19) Uani 1 1 d D . .
H11A H 0.2772 0.7100 0.0211 0.062 Uiso 1 1 calc R . .
H11B H 0.2535 0.6955 0.0891 0.062 Uiso 1 1 calc R . .
C12 C 0.1821(6) 0.7869(5) 0.0487(4) 0.071(2) Uani 1 1 d D . .
H12A H 0.1601 0.7967 0.0090 0.106 Uiso 1 1 calc R . .
H12B H 0.2177 0.8350 0.0599 0.106 Uiso 1 1 calc R . .
H12C H 0.1366 0.7823 0.0768 0.106 Uiso 1 1 calc R . .
C13 C -0.0045(4) 0.6324(4) 0.0425(3) 0.0399(15) Uani 1 1 d D . .
H13A H 0.0022 0.6720 0.0763 0.048 Uiso 1 1 calc R . .
H13B H 0.0103 0.6635 0.0059 0.048 Uiso 1 1 calc R . .
C14 C -0.0909(4) 0.6020(6) 0.0391(4) 0.066(2) Uani 1 1 d D . .
H14A H -0.0961 0.5600 0.0071 0.099 Uiso 1 1 calc R . .
H14B H -0.1273 0.6508 0.0313 0.099 Uiso 1 1 calc R . .
H14C H -0.1063 0.5751 0.0765 0.099 Uiso 1 1 calc R . .
C15 C -0.0423(4) 0.3877(6) 0.0957(4) 0.067(2) Uani 1 1 d D . .
H15A H -0.0469 0.3919 0.0523 0.081 Uiso 1 1 calc R . .
H15B H -0.0440 0.4465 0.1122 0.081 Uiso 1 1 calc R . .
C16 C -0.1105(5) 0.3372(8) 0.1192(4) 0.099(4) Uani 1 1 d D . .
H16A H -0.1625 0.3593 0.1034 0.148 Uiso 1 1 calc R . .
H16B H -0.1111 0.3415 0.1623 0.148 Uiso 1 1 calc R . .
H16C H -0.1038 0.2771 0.1076 0.148 Uiso 1 1 calc R . .
C17 C 0.1062(4) 0.2767(4) 0.2216(4) 0.062(2) Uani 1 1 d D . .
H17A H 0.0509 0.2602 0.2072 0.074 Uiso 1 1 calc R . .
H17B H 0.0992 0.3157 0.2557 0.074 Uiso 1 1 calc R . .
C18 C 0.1525(5) 0.1985(5) 0.2402(4) 0.075(3) Uani 1 1 d D . .
H18A H 0.1588 0.1600 0.2063 0.112 Uiso 1 1 calc R . .
H18B H 0.1222 0.1690 0.2715 0.112 Uiso 1 1 calc R . .
H18C H 0.2069 0.2153 0.2548 0.112 Uiso 1 1 calc R . .
C19 C 0.3356(4) 0.3636(5) 0.2234(4) 0.0522(17) Uani 1 1 d D . .
H19A H 0.3146 0.3069 0.2108 0.063 Uiso 1 1 calc R . .
H19B H 0.2977 0.3869 0.2537 0.063 Uiso 1 1 calc R . .
C20 C 0.4186(5) 0.3538(8) 0.2488(4) 0.089(3) Uani 1 1 d D . .
H20A H 0.4567 0.3342 0.2182 0.134 Uiso 1 1 calc R . .
H20B H 0.4169 0.3116 0.2808 0.134 Uiso 1 1 calc R . .
H20C H 0.4373 0.4092 0.2643 0.134 Uiso 1 1 calc R . .
C21 C 0.3836(5) 0.6072(6) 0.1725(3) 0.065(2) Uani 1 1 d D . .
H21A H 0.4125 0.5640 0.1969 0.078 Uiso 0.50 1 calc PR A 1
H21B H 0.3540 0.6469 0.1991 0.078 Uiso 0.50 1 calc PR A 1
H21C H 0.3569 0.6177 0.2111 0.078 Uiso 0.50 1 calc PR A 2
H21D H 0.4313 0.5689 0.1792 0.078 Uiso 0.50 1 calc PR A 2
C22 C 0.4448(10) 0.6563(12) 0.1356(8) 0.071(5) Uiso 0.50 1 d PD B 1
H22A H 0.4848 0.6164 0.1186 0.107 Uiso 0.50 1 calc PR B 1
H22B H 0.4734 0.6983 0.1604 0.107 Uiso 0.50 1 calc PR B 1
H22C H 0.4158 0.6863 0.1037 0.107 Uiso 0.50 1 calc PR B 1
C22A C 0.4120(10) 0.6875(9) 0.1486(7) 0.055(4) Uiso 0.50 1 d PD B 2
H22D H 0.4227 0.6809 0.1063 0.083 Uiso 0.50 1 calc PR B 2
H22E H 0.4628 0.7047 0.1686 0.083 Uiso 0.50 1 calc PR B 2
H22F H 0.3699 0.7316 0.1546 0.083 Uiso 0.50 1 calc PR B 2
C31 C 0.0921(4) 0.8340(4) 0.2704(3) 0.0475(16) Uani 1 1 d D E .
H31 H 0.0415 0.7976 0.2724 0.057 Uiso 0.50 1 calc PR C 1
H31A H 0.0456 0.7921 0.2693 0.057 Uiso 0.50 1 calc PR C 2
C32 C 0.1336(4) 0.8355(4) 0.2175(4) 0.0521(17) Uani 1 1 d D E .
H32 H 0.1090 0.7974 0.1867 0.063 Uiso 1 1 calc R . .
C33 C 0.1763(6) 0.9143(5) 0.1927(4) 0.085(3) Uani 1 1 d D . .
H33A H 0.1744 0.9103 0.1492 0.102 Uiso 0.50 1 calc PR D 1
H33B H 0.1433 0.9651 0.2041 0.102 Uiso 0.50 1 calc PR D 1
H33C H 0.1348 0.9591 0.1843 0.102 Uiso 0.50 1 calc PR D 2
H33D H 0.2035 0.8991 0.1551 0.102 Uiso 0.50 1 calc PR D 2
C34 C 0.2589(8) 0.9304(10) 0.2092(7) 0.049(4) Uiso 0.50 1 d PD E 1
H34A H 0.2676 0.9931 0.2128 0.058 Uiso 0.50 1 calc PR E 1
H34B H 0.2962 0.9086 0.1781 0.058 Uiso 0.50 1 calc PR E 1
C34A C 0.2405(10) 0.9502(11) 0.2356(7) 0.068(5) Uiso 0.50 1 d PD E 2
H34C H 0.2882 0.9695 0.2120 0.081 Uiso 0.50 1 calc PR E 2
H34D H 0.2166 1.0019 0.2543 0.081 Uiso 0.50 1 calc PR E 2
C35 C 0.2785(10) 0.8890(11) 0.2651(8) 0.042(5) Uiso 0.50 1 d P E 1
H35 H 0.3389 0.8809 0.2713 0.050 Uiso 0.50 1 calc PR E 1
C35A C 0.2732(11) 0.8933(11) 0.2846(8) 0.043(5) Uiso 0.50 1 d PD E 2
H35A H 0.3344 0.8876 0.2854 0.051 Uiso 0.50 1 calc PR E 2
C36 C 0.2357(8) 0.8992(9) 0.3167(7) 0.035(3) Uiso 0.50 1 d P E 1
H36 H 0.2709 0.8972 0.3528 0.042 Uiso 0.50 1 calc PR E 1
C36A C 0.2367(8) 0.8808(10) 0.3370(7) 0.043(4) Uiso 0.50 1 d PD E 2
H36A H 0.2743 0.8684 0.3708 0.052 Uiso 0.50 1 calc PR E 2
C37 C 0.1584(8) 0.9547(9) 0.3235(7) 0.044(3) Uiso 0.50 1 d P E 1
H37A H 0.1504 0.9680 0.3658 0.053 Uiso 0.50 1 calc PR E 1
H37B H 0.1671 1.0097 0.3024 0.053 Uiso 0.50 1 calc PR E 1
C37A C 0.1552(7) 0.9210(11) 0.3527(7) 0.061(4) Uiso 0.50 1 d PD E 2
H37C H 0.1632 0.9839 0.3519 0.073 Uiso 0.50 1 calc PR E 2
H37D H 0.1435 0.9053 0.3942 0.073 Uiso 0.50 1 calc PR E 2
C38 C 0.0899(12) 0.9172(12) 0.3025(9) 0.057(6) Uiso 0.50 1 d P E 1
H38A H 0.0633 0.9592 0.2759 0.068 Uiso 0.50 1 calc PR E 1
H38B H 0.0524 0.9094 0.3365 0.068 Uiso 0.50 1 calc PR E 1
C38A C 0.0783(9) 0.9019(10) 0.3176(6) 0.037(4) Uiso 0.50 1 d PD E 2
H38C H 0.0589 0.9554 0.2986 0.045 Uiso 0.50 1 calc PR E 2
H38D H 0.0347 0.8820 0.3448 0.045 Uiso 0.50 1 calc PR E 2
C41 C 0.0737(4) 0.6098(4) 0.3732(2) 0.0288(12) Uani 1 1 d . . .
C42 C 0.0020(4) 0.6594(4) 0.3718(3) 0.0388(15) Uani 1 1 d . . .
H42 H -0.0408 0.6459 0.3448 0.047 Uiso 1 1 calc R . .
C43 C -0.0060(5) 0.7285(5) 0.4100(3) 0.0487(18) Uani 1 1 d . . .
H43 H -0.0548 0.7621 0.4095 0.058 Uiso 1 1 calc R . .
C44 C 0.0560(5) 0.7485(5) 0.4484(3) 0.056(2) Uani 1 1 d . . .
H44 H 0.0498 0.7957 0.4746 0.068 Uiso 1 1 calc R . .
C45 C 0.1261(5) 0.7018(6) 0.4497(3) 0.060(2) Uani 1 1 d . . .
H45 H 0.1691 0.7174 0.4760 0.072 Uiso 1 1 calc R . .
C46 C 0.1357(4) 0.6315(5) 0.4129(3) 0.0440(18) Uani 1 1 d . . .
H46 H 0.1846 0.5981 0.4147 0.053 Uiso 1 1 calc R . .
C51 C -0.0108(3) 0.4630(4) 0.3306(2) 0.0266(12) Uani 1 1 d . . .
C52 C -0.0387(4) 0.4480(4) 0.3870(3) 0.0391(15) Uani 1 1 d . . .
H52 H -0.0071 0.4667 0.4198 0.047 Uiso 1 1 calc R . .
C53 C -0.1138(4) 0.4051(5) 0.3962(3) 0.0473(18) Uani 1 1 d . . .
H53 H -0.1336 0.3958 0.4351 0.057 Uiso 1 1 calc R . .
C54 C -0.1580(4) 0.3770(4) 0.3487(3) 0.0442(16) Uani 1 1 d . . .
H54 H -0.2084 0.3474 0.3546 0.053 Uiso 1 1 calc R . .
C55 C -0.1298(4) 0.3914(4) 0.2919(3) 0.0400(15) Uani 1 1 d . . .
H55 H -0.1609 0.3714 0.2591 0.048 Uiso 1 1 calc R . .
C56 C -0.0567(3) 0.4346(4) 0.2827(3) 0.0311(12) Uani 1 1 d . . .
H56 H -0.0378 0.4450 0.2436 0.037 Uiso 1 1 calc R . .
C61 C 0.1669(3) 0.4551(4) 0.3485(2) 0.0279(12) Uani 1 1 d . . .
C62 C 0.1535(4) 0.3730(4) 0.3705(3) 0.0385(15) Uani 1 1 d . . .
H62 H 0.0993 0.3504 0.3711 0.046 Uiso 1 1 calc R . .
C63 C 0.2177(5) 0.3239(5) 0.3915(3) 0.055(2) Uani 1 1 d . . .
H63 H 0.2079 0.2677 0.4062 0.066 Uiso 1 1 calc R . .
C64 C 0.2963(5) 0.3571(6) 0.3910(3) 0.056(2) Uani 1 1 d . . .
H64 H 0.3404 0.3235 0.4060 0.068 Uiso 1 1 calc R . .
C65 C 0.3125(4) 0.4393(6) 0.3690(3) 0.053(2) Uani 1 1 d . . .
H65 H 0.3669 0.4618 0.3693 0.063 Uiso 1 1 calc R . .
C66 C 0.2468(3) 0.4877(4) 0.3466(3) 0.0374(15) Uani 1 1 d . . .
H66 H 0.2568 0.5428 0.3301 0.045 Uiso 1 1 calc R . .
P5 P 0.44790(11) 0.62948(14) -0.05959(9) 0.0534(5) Uani 1 1 d D . .
F1 F 0.3583(3) 0.6211(4) -0.0845(3) 0.105(2) Uani 1 1 d D F .
F2 F 0.5363(3) 0.6342(4) -0.0302(3) 0.1000(18) Uani 1 1 d D F .
F3 F 0.4231(9) 0.5474(9) -0.0239(7) 0.115(4) Uiso 0.50 1 d PD F 1
F3A F 0.4225(7) 0.5877(8) 0.0036(5) 0.090(3) Uiso 0.50 1 d PD F 2
F4 F 0.4867(6) 0.5567(7) -0.0984(4) 0.063(2) Uiso 0.50 1 d PD F 1
F4A F 0.4578(9) 0.5262(7) -0.0650(8) 0.122(5) Uiso 0.50 1 d PD F 2
F5 F 0.4764(6) 0.6985(6) -0.1071(4) 0.077(3) Uiso 0.50 1 d PD F 1
F5A F 0.4767(10) 0.6069(12) -0.1239(5) 0.132(5) Uiso 0.50 1 d PD F 2
F6 F 0.4158(9) 0.6937(9) -0.0108(6) 0.114(5) Uiso 0.50 1 d PD F 1
F6A F 0.4165(7) 0.7206(6) -0.0342(5) 0.073(3) Uiso 0.50 1 d PD F 2
C1S C 0.0989(6) 0.0403(8) 0.0278(5) 0.114(4) Uani 1 1 d D . .
Cl11 Cl 0.0630(8) 0.1275(6) 0.0685(6) 0.120(4) Uani 0.50 1 d PD G 1
Cl12 Cl 0.2102(3) 0.0394(5) 0.0320(3) 0.0898(19) Uani 0.50 1 d PD G 1
Cl21 Cl 0.0375(6) 0.0891(7) 0.0802(5) 0.112(3) Uani 0.50 1 d PD G 2
Cl22 Cl 0.1959(9) 0.0746(11) 0.0188(8) 0.094(5) Uiso 0.25 1 d PD G 2
Cl23 Cl 0.1613(11) 0.1043(11) -0.0074(8) 0.143(6) Uiso 0.25 1 d PD G 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
Re1 Cl1 2.3151(12) . ?
Re1 P4 2.4829(13) . ?
Re1 O7 2.037(4) . ?
Re1 O8 2.146(4) . ?
Re1 O9 2.036(3) . ?
Re1 N1 1.710(5) . ?
Co3 P1 2.1490(17) . ?
Co3 P2 2.1416(17) . ?
Co3 P3 2.1606(16) . ?
Co3 C1 2.081(7) . ?
Co3 C2 2.056(6) . ?
Co3 C3 2.042(7) . ?
Co3 C4 2.058(7) . ?
Co3 C5 2.096(6) . ?
Ir1 Cl2 2.3410(18) . ?
Ir1 N1 1.883(5) . ?
Ir1 C31 2.123(6) . ?
Ir1 C32 2.099(7) . ?
Ir1 C35 2.211(18) . ?
Ir1 C35A 2.204(17) . ?
Ir1 C36 2.233(14) . ?
Ir1 C36A 2.221(15) . ?
P1 O1 1.581(4) . ?
P1 O2 1.580(4) . ?
P1 O7 1.539(4) . ?
P2 O3 1.591(4) . ?
P2 O4 1.581(4) . ?
P2 O8 1.525(4) . ?
P3 O5 1.579(4) . ?
P3 O6 1.564(4) . ?
P3 O9 1.540(4) . ?
P4 C41 1.811(6) . ?
P4 C51 1.823(5) . ?
P4 C61 1.806(6) . ?
O1 C11 1.461(8) . ?
O2 C13 1.486(7) . ?
O3 C15 1.421(9) . ?
O4 C17 1.436(8) . ?
O5 C19 1.419(8) . ?
O6 C21 1.458(8) . ?
C1 C2 1.345(11) . ?
C1 C5 1.400(10) . ?
C2 C3 1.413(12) . ?
C3 C4 1.422(12) . ?
C4 C5 1.357(12) . ?
C11 C12 1.493(10) . ?
C13 C14 1.484(9) . ?
C15 C16 1.460(10) . ?
C17 C18 1.493(9) . ?
C19 C20 1.474(8) . ?
C21 C22 1.509(14) . ?
C21 C22A 1.440(13) . ?
C31 C32 1.376(10) . ?
C31 C38 1.487(19) . ?
C31 C38A 1.521(12) . ?
C32 C33 1.519(9) . ?
C33 C34 1.416(13) . ?
C33 C34A 1.533(11) . ?
C34 C35 1.46(2) . ?
C34A C35A 1.516(14) . ?
C35 C36 1.37(2) . ?
C35A C36A 1.34(2) . ?
C36 C37 1.533(19) . ?
C36A C37A 1.507(13) . ?
C37 C38 1.34(2) . ?
C37A C38A 1.512(13) . ?
C41 C42 1.399(8) . ?
C41 C46 1.392(8) . ?
C42 C43 1.389(9) . ?
C43 C44 1.369(10) . ?
C44 C45 1.351(10) . ?
C45 C46 1.387(10) . ?
C51 C52 1.378(7) . ?
C51 C56 1.390(8) . ?
C52 C53 1.408(9) . ?
C53 C54 1.367(10) . ?
C54 C55 1.385(8) . ?
C55 C56 1.383(7) . ?
C61 C62 1.390(8) . ?
C61 C66 1.397(8) . ?
C62 C63 1.379(9) . ?
C63 C64 1.380(11) . ?
C64 C65 1.399(12) . ?
C65 C66 1.403(9) . ?
P5 F1 1.568(5) . ?
P5 F2 1.586(5) . ?
P5 F3 1.567(11) . ?
P5 F3A 1.627(10) . ?
P5 F4 1.568(8) . ?
P5 F4A 1.621(11) . ?
P5 F5 1.591(9) . ?
P5 F5A 1.571(11) . ?
P5 F6 1.581(11) . ?
P5 F6A 1.614(9) . ?
C1S Cl11 1.742(14) . ?
C1S Cl12 1.812(10) . ?
C1S Cl21 1.728(13) . ?
C1S Cl22 1.678(14) . ?
C1S Cl23 1.631(15) . ?
Cl22 Cl23 0.940(19) . ?

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
Cl1 Re1 P4 87.44(5) . . ?
O7 Re1 Cl1 88.36(11) . . ?
O7 Re1 P4 173.56(11) . . ?
O7 Re1 O8 85.18(14) . . ?
O8 Re1 Cl1 86.27(10) . . ?
O8 Re1 P4 89.68(10) . . ?
O9 Re1 Cl1 166.17(10) . . ?
O9 Re1 P4 96.23(11) . . ?
O9 Re1 O7 86.75(15) . . ?
O9 Re1 O8 80.43(13) . . ?
N1 Re1 Cl1 97.42(16) . . ?
N1 Re1 P4 88.95(14) . . ?
N1 Re1 O7 96.43(18) . . ?
N1 Re1 O8 176.00(18) . . ?
N1 Re1 O9 95.99(18) . . ?
P1 Co3 P3 90.22(6) . . ?
P2 Co3 P1 91.58(6) . . ?
P2 Co3 P3 89.18(6) . . ?
C1 Co3 P1 96.1(2) . . ?
C1 Co3 P2 115.7(2) . . ?
C1 Co3 P3 154.0(2) . . ?
C1 Co3 C5 39.2(3) . . ?
C2 Co3 P1 127.6(3) . . ?
C2 Co3 P2 91.2(2) . . ?
C2 Co3 P3 142.1(3) . . ?
C2 Co3 C1 37.9(3) . . ?
C2 Co3 C4 67.0(3) . . ?
C2 Co3 C5 65.4(3) . . ?
C3 Co3 P1 160.0(2) . . ?
C3 Co3 P2 103.3(3) . . ?
C3 Co3 P3 103.1(3) . . ?
C3 Co3 C1 65.5(3) . . ?
C3 Co3 C2 40.3(3) . . ?
C3 Co3 C4 40.6(3) . . ?
C3 Co3 C5 65.9(3) . . ?
C4 Co3 P1 125.9(3) . . ?
C4 Co3 P2 142.5(3) . . ?
C4 Co3 P3 90.7(2) . . ?
C4 Co3 C1 65.2(3) . . ?
C4 Co3 C5 38.1(3) . . ?
C5 Co3 P1 95.0(2) . . ?
C5 Co3 P2 154.6(2) . . ?
C5 Co3 P3 115.3(2) . . ?
N1 Ir1 Cl2 94.70(14) . . ?
N1 Ir1 C31 90.6(2) . . ?
N1 Ir1 C32 88.3(2) . . ?
N1 Ir1 C35 152.4(5) . . ?
N1 Ir1 C35A 164.3(5) . . ?
N1 Ir1 C36 167.7(4) . . ?
N1 Ir1 C36A 160.3(4) . . ?
C31 Ir1 Cl2 160.2(2) . . ?
C31 Ir1 C35 93.3(5) . . ?
C31 Ir1 C35A 91.6(5) . . ?
C31 Ir1 C36 78.4(4) . . ?
C31 Ir1 C36A 83.3(4) . . ?
C32 Ir1 Cl2 160.9(2) . . ?
C32 Ir1 C31 38.0(3) . . ?
C32 Ir1 C35 78.3(5) . . ?
C32 Ir1 C35A 83.9(4) . . ?
C32 Ir1 C36 86.4(4) . . ?
C32 Ir1 C36A 98.1(5) . . ?
C35 Ir1 Cl2 90.8(4) . . ?
C35 Ir1 C36 35.9(6) . . ?
C35 Ir1 C36A 47.1(6) . . ?
C35A Ir1 Cl2 88.4(4) . . ?
C35A Ir1 C35 11.8(6) . . ?
C35A Ir1 C36 24.8(5) . . ?
C35A Ir1 C36A 35.3(6) . . ?
C36 Ir1 Cl2 93.9(4) . . ?
C36A Ir1 Cl2 85.3(4) . . ?
C36A Ir1 C36 14.0(5) . . ?
O1 P1 Co3 115.35(18) . . ?
O2 P1 Co3 109.37(17) . . ?
O2 P1 O1 101.1(2) . . ?
O7 P1 Co3 115.91(16) . . ?
O7 P1 O1 105.0(2) . . ?
O7 P1 O2 109.0(2) . . ?
O3 P2 Co3 115.56(19) . . ?
O4 P2 Co3 107.01(16) . . ?
O4 P2 O3 100.6(2) . . ?
O8 P2 Co3 116.55(16) . . ?
O8 P2 O3 105.9(2) . . ?
O8 P2 O4 110.1(2) . . ?
O5 P3 Co3 113.07(18) . . ?
O6 P3 Co3 107.56(16) . . ?
O6 P3 O5 102.2(2) . . ?
O9 P3 Co3 117.47(14) . . ?
O9 P3 O5 105.7(2) . . ?
O9 P3 O6 109.8(2) . . ?
C41 P4 Re1 110.92(19) . . ?
C41 P4 C51 102.7(3) . . ?
C51 P4 Re1 117.53(18) . . ?
C61 P4 Re1 111.07(19) . . ?
C61 P4 C41 106.7(3) . . ?
C61 P4 C51 107.1(3) . . ?
C11 O1 P1 124.9(4) . . ?
C13 O2 P1 119.7(4) . . ?
C15 O3 P2 123.9(5) . . ?
C17 O4 P2 120.0(4) . . ?
C19 O5 P3 127.8(4) . . ?
C21 O6 P3 121.7(4) . . ?
P1 O7 Re1 133.4(2) . . ?
P2 O8 Re1 132.3(2) . . ?
P3 O9 Re1 129.6(2) . . ?
Re1 N1 Ir1 173.6(3) . . ?
C2 C1 Co3 70.0(4) . . ?
C2 C1 C5 109.6(7) . . ?
C5 C1 Co3 71.0(4) . . ?
C1 C2 Co3 72.0(4) . . ?
C1 C2 C3 107.9(7) . . ?
C3 C2 Co3 69.3(4) . . ?
C2 C3 Co3 70.4(4) . . ?
C2 C3 C4 106.4(7) . . ?
C4 C3 Co3 70.3(4) . . ?
C3 C4 Co3 69.1(4) . . ?
C5 C4 Co3 72.4(4) . . ?
C5 C4 C3 108.1(7) . . ?
C1 C5 Co3 69.9(4) . . ?
C4 C5 Co3 69.4(4) . . ?
C4 C5 C1 107.9(7) . . ?
O1 C11 C12 109.0(6) . . ?
C14 C13 O2 108.0(5) . . ?
O3 C15 C16 109.0(8) . . ?
O4 C17 C18 109.5(6) . . ?
O5 C19 C20 110.1(6) . . ?
O6 C21 C22 108.7(9) . . ?
C22A C21 O6 112.0(9) . . ?
C22A C21 C22 30.5(8) . . ?
C32 C31 Ir1 70.1(4) . . ?
C32 C31 C38 115.1(10) . . ?
C32 C31 C38A 132.4(9) . . ?
C38 C31 Ir1 112.6(8) . . ?
C38 C31 C38A 17.5(10) . . ?
C38A C31 Ir1 112.9(6) . . ?
C31 C32 Ir1 71.9(4) . . ?
C31 C32 C33 124.0(7) . . ?
C33 C32 Ir1 112.3(5) . . ?
C32 C33 C34A 111.8(9) . . ?
C34 C33 C32 118.7(9) . . ?
C34 C33 C34A 28.6(8) . . ?
C33 C34 C35 110.9(12) . . ?
C35A C34A C33 119.3(13) . . ?
C34 C35 Ir1 112.4(11) . . ?
C36 C35 Ir1 73.0(9) . . ?
C36 C35 C34 125.5(14) . . ?
C34A C35A Ir1 107.2(10) . . ?
C36A C35A Ir1 73.0(10) . . ?
C36A C35A C34A 125.3(18) . . ?
C35 C36 Ir1 71.1(9) . . ?
C35 C36 C37 124.5(14) . . ?
C37 C36 Ir1 111.9(9) . . ?
C35A C36A Ir1 71.7(10) . . ?
C35A C36A C37A 122.5(16) . . ?
C37A C36A Ir1 105.6(10) . . ?
C38 C37 C36 113.5(14) . . ?
C36A C37A C38A 121.3(13) . . ?
C37 C38 C31 122.2(15) . . ?
C37A C38A C31 112.7(11) . . ?
C42 C41 P4 118.9(4) . . ?
C46 C41 P4 122.0(5) . . ?
C46 C41 C42 119.0(6) . . ?
C43 C42 C41 119.5(6) . . ?
C44 C43 C42 120.3(7) . . ?
C45 C44 C43 120.8(7) . . ?
C44 C45 C46 120.5(6) . . ?
C45 C46 C41 119.9(6) . . ?
C52 C51 P4 118.4(4) . . ?
C52 C51 C56 119.7(5) . . ?
C56 C51 P4 121.9(4) . . ?
C51 C52 C53 120.2(6) . . ?
C54 C53 C52 119.4(6) . . ?
C53 C54 C55 120.5(6) . . ?
C56 C55 C54 120.2(6) . . ?
C55 C56 C51 119.9(5) . . ?
C62 C61 P4 122.9(5) . . ?
C62 C61 C66 119.5(5) . . ?
C66 C61 P4 117.7(5) . . ?
C63 C62 C61 121.1(7) . . ?
C62 C63 C64 119.3(8) . . ?
C63 C64 C65 121.4(6) . . ?
C64 C65 C66 118.6(7) . . ?
C61 C66 C65 120.1(7) . . ?
F1 P5 F2 175.8(4) . . ?
F1 P5 F3A 92.8(5) . . ?
F1 P5 F4 96.3(4) . . ?
F1 P5 F4A 89.0(5) . . ?
F1 P5 F5 94.7(5) . . ?
F1 P5 F5A 85.6(6) . . ?
F1 P5 F6 89.9(6) . . ?
F1 P5 F6A 84.7(4) . . ?
F2 P5 F3A 83.1(5) . . ?
F2 P5 F4A 89.3(6) . . ?
F2 P5 F5 89.4(4) . . ?
F2 P5 F6A 95.5(5) . . ?
F3 P5 F1 83.0(6) . . ?
F3 P5 F2 93.1(6) . . ?
F3 P5 F3A 32.1(6) . . ?
F3 P5 F4 78.7(7) . . ?
F3 P5 F4A 41.8(7) . . ?
F3 P5 F5 167.6(8) . . ?
F3 P5 F5A 112.0(9) . . ?
F3 P5 F6 94.0(9) . . ?
F3 P5 F6A 116.9(8) . . ?
F4 P5 F2 84.5(4) . . ?
F4 P5 F3A 107.9(6) . . ?
F4 P5 F4A 36.9(6) . . ?
F4 P5 F5 89.5(6) . . ?
F4 P5 F5A 36.6(6) . . ?
F4 P5 F6 169.7(7) . . ?
F4 P5 F6A 164.4(6) . . ?
F4A P5 F3A 72.2(7) . . ?
F5 P5 F3A 160.2(6) . . ?
F5 P5 F4A 126.2(8) . . ?
F5 P5 F6A 74.9(6) . . ?
F5A P5 F2 97.4(6) . . ?
F5A P5 F3A 143.5(8) . . ?
F5A P5 F4A 71.2(9) . . ?
F5A P5 F5 55.7(7) . . ?
F5A P5 F6 152.8(9) . . ?
F5A P5 F6A 128.4(8) . . ?
F6 P5 F2 88.6(6) . . ?
F6 P5 F3A 63.5(7) . . ?
F6 P5 F4A 135.6(9) . . ?
F6 P5 F5 98.2(7) . . ?
F6 P5 F6A 24.4(6) . . ?
F6A P5 F3A 87.6(6) . . ?
F6A P5 F4A 158.5(8) . . ?
Cl11 C1S Cl12 108.3(7) . . ?
Cl21 C1S Cl11 25.8(4) . . ?
Cl21 C1S Cl12 123.0(7) . . ?
Cl22 C1S Cl11 97.5(9) . . ?
Cl22 C1S Cl12 21.6(6) . . ?
Cl22 C1S Cl21 119.1(9) . . ?
Cl23 C1S Cl11 89.5(10) . . ?
Cl23 C1S Cl12 53.8(8) . . ?
Cl23 C1S Cl21 115.3(10) . . ?
Cl23 C1S Cl22 33.0(7) . . ?
Cl23 Cl22 C1S 70.8(12) . . ?
Cl22 Cl23 C1S 76.2(13) . . ?

####################################################################### 
# 
# 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_vin51cult
_database_code_depnum_ccdc_archive 'CCDC 1010167'
_audit_update_record             
;
2014-06-25 deposited with the CCDC.
2015-02-03 downloaded from the CCDC.
;
_audit_creation_date             2011-12-16
_audit_creation_method           
;
  Olex2 1.1-beta
  (compiled Nov  1 2011 20:42:30, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C43 H62 Cl2 Co Ir N O9 P4 Re, C7 H8'
_chemical_formula_sum            'C50 H70 Cl2 Co Ir N O9 P4 Re'
_chemical_formula_weight         1461.18
_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 0.0181 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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 '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'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1


_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   13.2940(4)
_cell_length_b                   13.3589(6)
_cell_length_c                   16.5754(7)
_cell_angle_alpha                76.440(4)
_cell_angle_beta                 78.948(3)
_cell_angle_gamma                83.055(3)
_cell_volume                     2799.63(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11195
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      71.5658
_cell_measurement_theta_min      3.3953
_exptl_absorpt_coefficient_mu    13.320
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.17
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16990
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.50
_diffrn_reflns_theta_min         3.40
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   37.00   72.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   30.0000 35

#__ type_ start__ end____ width___ exp.time_
  2 omega  -27.00   30.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000   60.0000 57

#__ type_ start__ end____ width___ exp.time_
  3 omega  -70.00  -34.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000   60.0000 36

#__ type_ start__ end____ width___ exp.time_
  4 omega -110.00  -19.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  125.0000  -90.0000 91

#__ type_ start__ end____ width___ exp.time_
  5 omega   26.00  125.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   77.0000  150.0000 99

#__ type_ start__ end____ width___ exp.time_
  6 omega  -16.00   71.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  -46.0000   21.0000 87

#__ type_ start__ end____ width___ exp.time_
  7 omega  -82.00    4.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000   50.0000  -60.0000 86

#__ type_ start__ end____ width___ exp.time_
  8 omega -130.00  -93.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  -64.0000  150.0000 37

#__ type_ start__ end____ width___ exp.time_
  9 omega   40.00  146.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000 -150.0000 106

#__ type_ start__ end____ width___ exp.time_
 10 omega   52.00   83.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000    0.0000 31

#__ type_ start__ end____ width___ exp.time_
 11 omega   81.00  144.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000  -30.0000 63

#__ type_ start__ end____ width___ exp.time_
 12 omega   40.00   71.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000  150.0000 31

#__ type_ start__ end____ width___ exp.time_
 13 omega   38.00   82.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000 -111.0000   30.0000 44

#__ type_ start__ end____ width___ exp.time_
 14 omega   37.00   66.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -120.0000 29

#__ type_ start__ end____ width___ exp.time_
 15 omega   38.00   79.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000  150.0000 41

#__ type_ start__ end____ width___ exp.time_
 16 omega   41.00   71.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000  -30.0000 30

#__ type_ start__ end____ width___ exp.time_
 17 omega  122.00  148.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 18 omega   41.00   71.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   90.0000 30

#__ type_ start__ end____ width___ exp.time_
 19 omega   38.00   63.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 20 omega   38.00   66.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000  -30.0000 28

#__ type_ start__ end____ width___ exp.time_
 21 omega   39.00   77.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -46.0000 -171.0000 38

#__ type_ start__ end____ width___ exp.time_
 22 omega   89.00  167.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   64.0000  -90.0000 78

#__ type_ start__ end____ width___ exp.time_
 23 omega   38.00  173.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   12.0000   60.0000 135

#__ type_ start__ end____ width___ exp.time_
 24 omega   51.00  115.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -93.0000   95.0000 64
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0121622000
_diffrn_orient_matrix_UB_12      -0.1176327000
_diffrn_orient_matrix_UB_13      0.0064579000
_diffrn_orient_matrix_UB_21      -0.1074219000
_diffrn_orient_matrix_UB_22      -0.0097133000
_diffrn_orient_matrix_UB_23      0.0547918000
_diffrn_orient_matrix_UB_31      -0.0484038000
_diffrn_orient_matrix_UB_32      0.0151872000
_diffrn_orient_matrix_UB_33      -0.0797916000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30
_diffrn_source_power             1.5
_diffrn_source_target            Cu
_diffrn_source_voltage           50
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                9510
_reflns_number_total             9914
_reflns_odcompleteness_completeness 98.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         2.090
_refine_diff_density_min         -2.242
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         9914
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0818P)²+0.8941P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1070
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.718615(12) 0.174388(12) 0.281557(9) 0.01987(8) Uani 1 1 d . . .
Ir1 Ir 0.778665(13) 0.412073(13) 0.326394(11) 0.02676(8) Uani 1 1 d . B .
Co1 Co 0.45988(5) 0.17382(5) 0.18209(4) 0.02684(15) Uani 1 1 d . . .
Cl1 Cl 0.79684(11) 0.50362(9) 0.18491(8) 0.0445(3) Uani 1 1 d . . .
Cl2 Cl 0.72110(8) 0.07126(8) 0.41980(6) 0.0281(2) Uani 1 1 d . . .
P1 P 0.47299(8) 0.25313(8) 0.27863(6) 0.0254(2) Uani 1 1 d . . .
P2 P 0.54123(8) 0.03760(8) 0.24611(6) 0.0247(2) Uani 1 1 d . . .
P3 P 0.60324(8) 0.22942(9) 0.11197(6) 0.0277(2) Uani 1 1 d . . .
P4 P 0.88812(7) 0.10789(8) 0.23374(6) 0.0224(2) Uani 1 1 d . . .
O1 O 0.4758(2) 0.3735(2) 0.23787(19) 0.0320(6) Uani 1 1 d . . .
O2 O 0.3722(2) 0.2563(2) 0.34874(19) 0.0333(7) Uani 1 1 d . . .
O3 O 0.4686(2) -0.0006(2) 0.33331(18) 0.0305(6) Uani 1 1 d . . .
O4 O 0.5443(2) -0.0596(2) 0.2042(2) 0.0351(7) Uani 1 1 d . . .
O5 O 0.6458(2) 0.1546(3) 0.04837(18) 0.0338(7) Uani 1 1 d . . .
O6 O 0.5903(3) 0.3370(3) 0.04750(19) 0.0381(7) Uani 1 1 d . . .
O7 O 0.5623(2) 0.2151(2) 0.32640(17) 0.0250(6) Uani 1 1 d . . .
O8 O 0.6502(2) 0.0463(2) 0.25858(18) 0.0272(6) Uani 1 1 d . . .
O9 O 0.6875(2) 0.2390(2) 0.15915(17) 0.0270(6) Uani 1 1 d . . .
N1 N 0.7623(3) 0.2821(3) 0.2958(2) 0.0231(7) Uani 1 1 d . . .
C1 C 0.4001(4) 0.1215(5) 0.0939(4) 0.0467(13) Uani 1 1 d . . .
H1 H 0.4379 0.0805 0.0569 0.056 Uiso 1 1 calc R . .
C2 C 0.3888(4) 0.2320(5) 0.0784(3) 0.0432(12) Uani 1 1 d . . .
H2 H 0.4176 0.2779 0.0286 0.052 Uiso 1 1 calc R . .
C3 C 0.3280(4) 0.2603(4) 0.1493(3) 0.0412(11) Uani 1 1 d . . .
H3 H 0.3084 0.3289 0.1564 0.049 Uiso 1 1 calc R . .
C4 C 0.3003(4) 0.1677(5) 0.2095(3) 0.0441(12) Uani 1 1 d . . .
H4 H 0.2589 0.1640 0.2634 0.053 Uiso 1 1 calc R . .
C5 C 0.3439(4) 0.0851(4) 0.1755(4) 0.0507(14) Uani 1 1 d . . .
H5 H 0.3375 0.0146 0.2024 0.061 Uiso 1 1 calc R . .
C11 C 0.4911(5) 0.4429(4) 0.2915(4) 0.0458(12) Uani 1 1 d . . .
H11A H 0.5563 0.4213 0.3137 0.055 Uiso 1 1 calc R . .
H11B H 0.4339 0.4405 0.3397 0.055 Uiso 1 1 calc R . .
C12 C 0.4946(5) 0.5500(4) 0.2379(4) 0.0576(15) Uani 1 1 d . . .
H12A H 0.4352 0.5662 0.2088 0.086 Uiso 1 1 calc R . .
H12B H 0.5581 0.5545 0.1964 0.086 Uiso 1 1 calc R . .
H12C H 0.4928 0.5995 0.2736 0.086 Uiso 1 1 calc R . .
C13 C 0.3510(4) 0.1738(4) 0.4218(3) 0.0346(9) Uani 1 1 d . . .
H13A H 0.4155 0.1444 0.4429 0.042 Uiso 1 1 calc R . .
H13B H 0.3199 0.1182 0.4072 0.042 Uiso 1 1 calc R . .
C14 C 0.2778(5) 0.2184(4) 0.4881(3) 0.0446(12) Uani 1 1 d . . .
H14A H 0.2163 0.2515 0.4652 0.067 Uiso 1 1 calc R . .
H14B H 0.3113 0.2696 0.5051 0.067 Uiso 1 1 calc R . .
H14C H 0.2580 0.1629 0.5371 0.067 Uiso 1 1 calc R . .
C15 C 0.5041(4) -0.0805(4) 0.4008(3) 0.0442(12) Uani 1 1 d . . .
H15A H 0.4742 -0.0632 0.4557 0.053 Uiso 1 1 calc R . .
H15B H 0.5799 -0.0823 0.3943 0.053 Uiso 1 1 calc R . .
C16 C 0.4752(9) -0.1827(5) 0.4000(5) 0.094(3) Uani 1 1 d . . .
H16A H 0.5135 -0.2050 0.3497 0.142 Uiso 1 1 calc R . .
H16B H 0.4013 -0.1790 0.3994 0.142 Uiso 1 1 calc R . .
H16C H 0.4915 -0.2323 0.4505 0.142 Uiso 1 1 calc R . .
C17 C 0.6246(4) -0.0871(4) 0.1416(3) 0.0409(11) Uani 1 1 d . . .
H17A H 0.6918 -0.0749 0.1533 0.049 Uiso 1 1 calc R . .
H17B H 0.6155 -0.0441 0.0856 0.049 Uiso 1 1 calc R . .
C18 C 0.6221(5) -0.1994(4) 0.1416(4) 0.0533(14) Uani 1 1 d . . .
H18A H 0.6774 -0.2189 0.0984 0.080 Uiso 1 1 calc R . .
H18B H 0.5556 -0.2109 0.1295 0.080 Uiso 1 1 calc R . .
H18C H 0.6318 -0.2415 0.1970 0.080 Uiso 1 1 calc R . .
C19 C 0.7439(4) 0.1695(5) -0.0071(3) 0.0477(12) Uani 1 1 d . . .
H19A H 0.7983 0.1691 0.0263 0.057 Uiso 1 1 calc R . .
H19B H 0.7403 0.2371 -0.0472 0.057 Uiso 1 1 calc R . .
C20 C 0.7689(6) 0.0846(6) -0.0541(4) 0.0630(17) Uani 1 1 d . . .
H20A H 0.8304 0.0990 -0.0969 0.094 Uiso 1 1 calc R . .
H20B H 0.7110 0.0800 -0.0814 0.094 Uiso 1 1 calc R . .
H20C H 0.7817 0.0190 -0.0147 0.094 Uiso 1 1 calc R . .
C21 C 0.6222(4) 0.4335(4) 0.0568(3) 0.0427(11) Uani 1 1 d . . .
H21A H 0.6526 0.4217 0.1086 0.051 Uiso 1 1 calc R . .
H21B H 0.5620 0.4845 0.0614 0.051 Uiso 1 1 calc R . .
C22 C 0.6994(6) 0.4736(6) -0.0180(4) 0.0695(19) Uani 1 1 d . . .
H22A H 0.6681 0.4876 -0.0689 0.104 Uiso 1 1 calc R . .
H22B H 0.7581 0.4221 -0.0229 0.104 Uiso 1 1 calc R . .
H22C H 0.7230 0.5376 -0.0116 0.104 Uiso 1 1 calc R . .
C31 C 0.8107(4) 0.3296(4) 0.4453(3) 0.0396(11) Uani 1 1 d . B .
H31 H 0.8351 0.2553 0.4477 0.048 Uiso 1 1 calc R . .
C32 C 0.7035(4) 0.3513(4) 0.4491(3) 0.0403(11) Uani 1 1 d . B .
H32 H 0.6661 0.2892 0.4533 0.048 Uiso 1 1 calc R . .
C33 C 0.6398(6) 0.4326(5) 0.4899(4) 0.0615(17) Uani 1 1 d . . .
H33A H 0.5685 0.4356 0.4795 0.074 Uiso 1 1 calc R A 1
H33B H 0.6379 0.4109 0.5515 0.074 Uiso 1 1 calc R A 1
C34A C 0.6408(12) 0.5427(13) 0.4308(12) 0.054(4) Uani 0.45 1 d P B 2
H34A H 0.5807 0.5553 0.4016 0.064 Uiso 0.45 1 calc PR B 2
H34B H 0.6348 0.5952 0.4653 0.064 Uiso 0.45 1 calc PR B 2
C34 C 0.6743(10) 0.5339(9) 0.4622(8) 0.044(3) Uani 0.55 1 d P B 1
H34C H 0.7196 0.5438 0.5002 0.053 Uiso 0.55 1 calc PR B 1
H34D H 0.6142 0.5851 0.4660 0.053 Uiso 0.55 1 calc PR B 1
C35 C 0.7351(4) 0.5539(4) 0.3683(4) 0.0501(13) Uani 1 1 d . . .
H35 H 0.7094 0.6146 0.3273 0.060 Uiso 1 1 calc R B 1
C36 C 0.8403(5) 0.5331(5) 0.3618(4) 0.0478(13) Uani 1 1 d U B .
H36 H 0.8785 0.5798 0.3123 0.057 Uiso 1 1 calc R C 1
C37A C 0.8738(15) 0.5050(15) 0.4483(14) 0.054(4) Uani 0.45 1 d PU B 2
H37A H 0.9429 0.5287 0.4435 0.065 Uiso 0.45 1 calc PR B 2
H37B H 0.8251 0.5402 0.4880 0.065 Uiso 0.45 1 calc PR B 2
C37 C 0.9068(12) 0.4857(13) 0.4290(9) 0.049(3) Uani 0.55 1 d P B 1
H37C H 0.9788 0.4757 0.4007 0.058 Uiso 0.55 1 calc PR B 1
H37D H 0.9051 0.5355 0.4652 0.058 Uiso 0.55 1 calc PR B 1
C38 C 0.8766(6) 0.3881(6) 0.4821(5) 0.0687(19) Uani 1 1 d U . .
H38A H 0.8378 0.4009 0.5365 0.082 Uiso 1 1 calc R B 1
H38B H 0.9395 0.3434 0.4939 0.082 Uiso 1 1 calc R B 1
C41 C 0.9648(3) 0.1899(3) 0.1446(2) 0.0255(8) Uani 1 1 d . . .
C42 C 0.9214(3) 0.2839(4) 0.1045(3) 0.0324(9) Uani 1 1 d . . .
H42 H 0.8507 0.3037 0.1207 0.039 Uiso 1 1 calc R . .
C43 C 0.9821(4) 0.3494(4) 0.0404(3) 0.0408(11) Uani 1 1 d . . .
H43 H 0.9529 0.4143 0.0139 0.049 Uiso 1 1 calc R . .
C44 C 1.0842(4) 0.3201(4) 0.0154(3) 0.0411(11) Uani 1 1 d . . .
H44 H 1.1247 0.3637 -0.0295 0.049 Uiso 1 1 calc R . .
C45 C 1.1277(4) 0.2267(4) 0.0559(3) 0.0379(10) Uani 1 1 d . . .
H45 H 1.1983 0.2070 0.0392 0.045 Uiso 1 1 calc R . .
C46 C 1.0687(3) 0.1619(4) 0.1206(3) 0.0328(9) Uani 1 1 d . . .
H46 H 1.0991 0.0984 0.1486 0.039 Uiso 1 1 calc R . .
C51 C 0.9762(3) 0.0802(4) 0.3104(3) 0.0299(9) Uani 1 1 d . . .
C52 C 0.9924(4) 0.1618(4) 0.3433(3) 0.0399(11) Uani 1 1 d . . .
H52 H 0.9587 0.2281 0.3258 0.048 Uiso 1 1 calc R . .
C53 C 1.0579(4) 0.1468(6) 0.4019(3) 0.0543(15) Uani 1 1 d . . .
H53 H 1.0681 0.2027 0.4251 0.065 Uiso 1 1 calc R . .
C54 C 1.1082(4) 0.0509(6) 0.4265(3) 0.0566(17) Uani 1 1 d . . .
H54 H 1.1524 0.0406 0.4670 0.068 Uiso 1 1 calc R . .
C55 C 1.0942(5) -0.0292(6) 0.3926(4) 0.0629(18) Uani 1 1 d . . .
H55 H 1.1296 -0.0949 0.4091 0.075 Uiso 1 1 calc R . .
C56 C 1.0286(4) -0.0153(5) 0.3340(4) 0.0484(13) Uani 1 1 d . . .
H56 H 1.0199 -0.0712 0.3102 0.058 Uiso 1 1 calc R . .
C61 C 0.8886(3) -0.0156(3) 0.2054(3) 0.0290(8) Uani 1 1 d . . .
C62 C 0.9308(4) -0.0352(4) 0.1268(3) 0.0341(9) Uani 1 1 d . . .
H62 H 0.9611 0.0180 0.0834 0.041 Uiso 1 1 calc R . .
C63 C 0.9287(4) -0.1332(4) 0.1113(3) 0.0452(12) Uani 1 1 d . . .
H63 H 0.9575 -0.1463 0.0574 0.054 Uiso 1 1 calc R . .
C64 C 0.8855(4) -0.2106(4) 0.1733(4) 0.0469(12) Uani 1 1 d . . .
H64 H 0.8849 -0.2773 0.1625 0.056 Uiso 1 1 calc R . .
C65 C 0.8423(5) -0.1914(4) 0.2520(4) 0.0472(12) Uani 1 1 d . . .
H65 H 0.8123 -0.2451 0.2950 0.057 Uiso 1 1 calc R . .
C66 C 0.8431(4) -0.0949(4) 0.2679(3) 0.0360(10) Uani 1 1 d . . .
H66 H 0.8124 -0.0820 0.3215 0.043 Uiso 1 1 calc R . .
C1S C 0.1733(9) 0.6098(9) 0.2580(6) 0.147(7) Uani 1 1 d D . .
C2S C 0.2060(8) 0.5107(9) 0.2974(6) 0.122(5) Uani 1 1 d D . .
H2S H 0.2530 0.5009 0.3357 0.146 Uiso 1 1 calc R . .
C3S C 0.1696(9) 0.4264(10) 0.2803(7) 0.113(4) Uani 1 1 d D . .
H3S H 0.1947 0.3592 0.3063 0.135 Uiso 1 1 calc R . .
C4S C 0.0991(8) 0.4344(10) 0.2276(6) 0.123(5) Uani 1 1 d D . .
H4S H 0.0736 0.3755 0.2180 0.147 Uiso 1 1 calc R . .
C5S C 0.0677(9) 0.5342(11) 0.1896(7) 0.150(7) Uani 1 1 d D . .
H5S H 0.0192 0.5445 0.1525 0.180 Uiso 1 1 calc R . .
C6S C 0.1051(7) 0.6186(10) 0.2044(6) 0.127(5) Uani 1 1 d D . .
H6S H 0.0826 0.6856 0.1762 0.152 Uiso 1 1 calc R . .
C7S C 0.2002(18) 0.7116(14) 0.2696(10) 0.199(10) Uani 1 1 d D . .
H7SA H 0.2112 0.7041 0.3276 0.299 Uiso 1 1 calc R . .
H7SB H 0.1438 0.7645 0.2582 0.299 Uiso 1 1 calc R . .
H7SC H 0.2632 0.7324 0.2305 0.299 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 Cl2 2.3848(9) . ?
Re1 P4 2.3783(10) . ?
Re1 O7 2.119(3) . ?
Re1 O8 2.171(3) . ?
Re1 O9 2.109(3) . ?
Re1 N1 1.697(3) . ?
Ir1 Cl1 2.3586(12) . ?
Ir1 N1 1.966(3) . ?
Ir1 C31 2.115(5) . ?
Ir1 C32 2.107(5) . ?
Ir1 C35 2.147(5) . ?
Ir1 C36 2.140(5) . ?
Co1 P1 2.1587(13) . ?
Co1 P2 2.1599(12) . ?
Co1 P3 2.1501(12) . ?
Co1 C1 2.077(5) . ?
Co1 C2 2.067(4) . ?
Co1 C3 2.070(5) . ?
Co1 C4 2.091(5) . ?
Co1 C5 2.088(5) . ?
P1 O1 1.593(3) . ?
P1 O2 1.600(3) . ?
P1 O7 1.523(3) . ?
P2 O3 1.588(3) . ?
P2 O4 1.602(3) . ?
P2 O8 1.524(3) . ?
P3 O5 1.600(3) . ?
P3 O6 1.590(3) . ?
P3 O9 1.516(3) . ?
P4 C41 1.832(4) . ?
P4 C51 1.834(4) . ?
P4 C61 1.816(4) . ?
O1 C11 1.482(6) . ?
O2 C13 1.441(5) . ?
O3 C15 1.461(5) . ?
O4 C17 1.419(6) . ?
O5 C19 1.450(6) . ?
O6 C21 1.454(6) . ?
C1 C2 1.432(8) . ?
C1 C5 1.419(9) . ?
C2 C3 1.396(8) . ?
C3 C4 1.433(7) . ?
C4 C5 1.371(9) . ?
C11 C12 1.497(7) . ?
C13 C14 1.505(7) . ?
C15 C16 1.465(9) . ?
C17 C18 1.504(7) . ?
C19 C20 1.493(8) . ?
C21 C22 1.487(8) . ?
C31 C32 1.412(8) . ?
C31 C38 1.531(8) . ?
C32 C33 1.502(7) . ?
C33 C34A 1.564(19) . ?
C33 C34 1.424(14) . ?
C34A C35 1.463(18) . ?
C34 C35 1.588(13) . ?
C35 C36 1.381(8) . ?
C36 C37A 1.53(2) . ?
C36 C37 1.528(17) . ?
C37A C38 1.53(2) . ?
C37 C38 1.445(19) . ?
C41 C42 1.391(6) . ?
C41 C46 1.392(6) . ?
C42 C43 1.396(6) . ?
C43 C44 1.379(8) . ?
C44 C45 1.386(8) . ?
C45 C46 1.387(7) . ?
C51 C52 1.383(7) . ?
C51 C56 1.386(7) . ?
C52 C53 1.391(7) . ?
C53 C54 1.381(10) . ?
C54 C55 1.365(10) . ?
C55 C56 1.393(8) . ?
C61 C62 1.389(6) . ?
C61 C66 1.400(6) . ?
C62 C63 1.396(7) . ?
C63 C64 1.369(8) . ?
C64 C65 1.390(8) . ?
C65 C66 1.377(7) . ?
C1S C2S 1.390(11) . ?
C1S C6S 1.363(11) . ?
C1S C7S 1.511(15) . ?
C2S C3S 1.385(12) . ?
C3S C4S 1.378(11) . ?
C4S C5S 1.385(11) . ?
C5S C6S 1.375(11) . ?

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
P4 Re1 Cl2 91.34(3) . . ?
O7 Re1 Cl2 85.71(8) . . ?
O7 Re1 P4 173.01(8) . . ?
O7 Re1 O8 80.95(11) . . ?
O8 Re1 Cl2 85.56(8) . . ?
O8 Re1 P4 92.51(8) . . ?
O9 Re1 Cl2 164.88(9) . . ?
O9 Re1 P4 94.16(9) . . ?
O9 Re1 O7 87.19(11) . . ?
O9 Re1 O8 80.15(11) . . ?
N1 Re1 Cl2 97.96(11) . . ?
N1 Re1 P4 91.84(12) . . ?
N1 Re1 O7 94.85(14) . . ?
N1 Re1 O8 174.34(13) . . ?
N1 Re1 O9 95.92(13) . . ?
N1 Ir1 Cl1 92.29(10) . . ?
N1 Ir1 C31 90.49(17) . . ?
N1 Ir1 C32 88.52(17) . . ?
N1 Ir1 C35 158.47(19) . . ?
N1 Ir1 C36 163.4(2) . . ?
C31 Ir1 Cl1 162.85(16) . . ?
C31 Ir1 C35 93.2(2) . . ?
C31 Ir1 C36 81.7(2) . . ?
C32 Ir1 Cl1 157.89(16) . . ?
C32 Ir1 C31 39.1(2) . . ?
C32 Ir1 C35 81.2(2) . . ?
C32 Ir1 C36 94.4(2) . . ?
C35 Ir1 Cl1 90.38(17) . . ?
C36 Ir1 Cl1 91.08(17) . . ?
C36 Ir1 C35 37.6(2) . . ?
P1 Co1 P2 89.92(4) . . ?
P3 Co1 P1 89.33(5) . . ?
P3 Co1 P2 90.23(5) . . ?
C1 Co1 P1 161.48(16) . . ?
C1 Co1 P2 103.80(16) . . ?
C1 Co1 P3 102.80(17) . . ?
C1 Co1 C4 66.3(2) . . ?
C1 Co1 C5 39.8(2) . . ?
C2 Co1 P1 126.92(17) . . ?
C2 Co1 P2 143.16(17) . . ?
C2 Co1 P3 90.78(15) . . ?
C2 Co1 C1 40.4(2) . . ?
C2 Co1 C3 39.4(2) . . ?
C2 Co1 C4 66.8(2) . . ?
C2 Co1 C5 66.8(2) . . ?
C3 Co1 P1 95.25(15) . . ?
C3 Co1 P2 153.14(16) . . ?
C3 Co1 P3 116.12(16) . . ?
C3 Co1 C1 66.9(2) . . ?
C3 Co1 C4 40.3(2) . . ?
C3 Co1 C5 66.1(2) . . ?
C4 Co1 P1 97.11(16) . . ?
C4 Co1 P2 112.92(16) . . ?
C4 Co1 P3 155.86(15) . . ?
C5 Co1 P1 129.53(19) . . ?
C5 Co1 P2 90.36(16) . . ?
C5 Co1 P3 141.14(19) . . ?
C5 Co1 C4 38.3(2) . . ?
O1 P1 Co1 108.50(13) . . ?
O1 P1 O2 99.35(17) . . ?
O2 P1 Co1 114.51(13) . . ?
O7 P1 Co1 116.61(12) . . ?
O7 P1 O1 110.47(17) . . ?
O7 P1 O2 106.04(16) . . ?
O3 P2 Co1 105.62(12) . . ?
O3 P2 O4 100.14(17) . . ?
O4 P2 Co1 112.59(13) . . ?
O8 P2 Co1 118.06(13) . . ?
O8 P2 O3 111.46(16) . . ?
O8 P2 O4 107.53(17) . . ?
O5 P3 Co1 106.18(12) . . ?
O6 P3 Co1 113.57(14) . . ?
O6 P3 O5 100.75(18) . . ?
O9 P3 Co1 119.14(12) . . ?
O9 P3 O5 109.33(18) . . ?
O9 P3 O6 106.29(17) . . ?
C41 P4 Re1 117.27(14) . . ?
C41 P4 C51 100.44(19) . . ?
C51 P4 Re1 115.95(14) . . ?
C61 P4 Re1 111.78(14) . . ?
C61 P4 C41 106.60(19) . . ?
C61 P4 C51 103.3(2) . . ?
C11 O1 P1 118.1(3) . . ?
C13 O2 P1 122.9(3) . . ?
C15 O3 P2 122.0(3) . . ?
C17 O4 P2 124.8(3) . . ?
C19 O5 P3 120.2(3) . . ?
C21 O6 P3 124.2(3) . . ?
P1 O7 Re1 130.19(16) . . ?
P2 O8 Re1 130.39(18) . . ?
P3 O9 Re1 134.20(18) . . ?
Re1 N1 Ir1 166.1(2) . . ?
C2 C1 Co1 69.4(3) . . ?
C5 C1 Co1 70.5(3) . . ?
C5 C1 C2 106.7(5) . . ?
C1 C2 Co1 70.2(3) . . ?
C3 C2 Co1 70.4(3) . . ?
C3 C2 C1 108.0(5) . . ?
C2 C3 Co1 70.1(3) . . ?
C2 C3 C4 107.9(5) . . ?
C4 C3 Co1 70.6(3) . . ?
C3 C4 Co1 69.1(3) . . ?
C5 C4 Co1 70.8(3) . . ?
C5 C4 C3 108.0(5) . . ?
C1 C5 Co1 69.6(3) . . ?
C4 C5 Co1 70.9(3) . . ?
C4 C5 C1 109.4(5) . . ?
O1 C11 C12 107.5(5) . . ?
O2 C13 C14 107.7(4) . . ?
O3 C15 C16 111.8(6) . . ?
O4 C17 C18 109.0(4) . . ?
O5 C19 C20 109.1(5) . . ?
O6 C21 C22 108.8(5) . . ?
C32 C31 Ir1 70.2(3) . . ?
C32 C31 C38 123.4(5) . . ?
C38 C31 Ir1 112.2(4) . . ?
C31 C32 Ir1 70.7(3) . . ?
C31 C32 C33 124.9(5) . . ?
C33 C32 Ir1 112.7(4) . . ?
C32 C33 C34A 113.1(7) . . ?
C34 C33 C32 115.6(6) . . ?
C34 C33 C34A 27.7(6) . . ?
C35 C34A C33 111.6(10) . . ?
C33 C34 C35 112.4(7) . . ?
C34A C35 Ir1 109.3(7) . . ?
C34A C35 C34 27.2(6) . . ?
C34 C35 Ir1 111.4(5) . . ?
C36 C35 Ir1 70.9(3) . . ?
C36 C35 C34A 140.8(9) . . ?
C36 C35 C34 114.3(7) . . ?
C35 C36 Ir1 71.5(3) . . ?
C35 C36 C37A 111.8(9) . . ?
C35 C36 C37 130.8(8) . . ?
C37A C36 Ir1 115.6(8) . . ?
C37 C36 Ir1 109.2(7) . . ?
C37 C36 C37A 21.3(6) . . ?
C38 C37A C36 110.0(10) . . ?
C38 C37 C36 115.0(12) . . ?
C37A C38 C31 116.1(8) . . ?
C37 C38 C31 115.0(8) . . ?
C37 C38 C37A 21.7(7) . . ?
C42 C41 P4 120.1(3) . . ?
C42 C41 C46 119.6(4) . . ?
C46 C41 P4 120.1(3) . . ?
C41 C42 C43 119.8(4) . . ?
C44 C43 C42 120.3(5) . . ?
C43 C44 C45 119.8(4) . . ?
C44 C45 C46 120.4(4) . . ?
C45 C46 C41 119.9(4) . . ?
C52 C51 P4 116.7(3) . . ?
C52 C51 C56 119.4(5) . . ?
C56 C51 P4 123.9(4) . . ?
C51 C52 C53 120.1(5) . . ?
C54 C53 C52 120.1(6) . . ?
C55 C54 C53 119.9(5) . . ?
C54 C55 C56 120.5(6) . . ?
C51 C56 C55 119.9(6) . . ?
C62 C61 P4 124.2(3) . . ?
C62 C61 C66 118.9(4) . . ?
C66 C61 P4 116.9(3) . . ?
C61 C62 C63 120.0(4) . . ?
C64 C63 C62 120.6(5) . . ?
C63 C64 C65 119.8(5) . . ?
C66 C65 C64 120.2(5) . . ?
C65 C66 C61 120.4(4) . . ?
C2S C1S C7S 128.1(14) . . ?
C6S C1S C2S 117.4(10) . . ?
C6S C1S C7S 114.4(12) . . ?
C3S C2S C1S 119.4(10) . . ?
C4S C3S C2S 123.7(10) . . ?
C3S C4S C5S 115.5(10) . . ?
C6S C5S C4S 121.4(8) . . ?
C1S C6S C5S 122.6(8) . . ?

####################################################################### 
# 
# 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_so80a
_database_code_depnum_ccdc_archive 'CCDC 1010168'
_audit_update_record             
;
2014-06-25 deposited with the CCDC.
2015-02-03 downloaded from the CCDC.
;
_audit_creation_date             2014-04-02
_audit_creation_method           
;
  Olex2 1.2-beta
  (compiled May  9 2012 12:37:22, GUI svn.r4230)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C39 H56 Cl Co N O13 P4 Re Rh, 2(C H2 Cl2), F6 P'
_chemical_formula_sum            'C41 H60 Cl5 Co F6 N O13 P5 Re Rh'
_chemical_formula_weight         1569.04
_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 0.0181 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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.1611(2)
_cell_length_b                   14.3726(3)
_cell_length_c                   32.8546(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.1682(18)
_cell_angle_gamma                90.00
_cell_volume                     5697.70(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6809
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      74.8500
_cell_measurement_theta_min      4.8400
_exptl_absorpt_coefficient_mu    12.801
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3112
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0855
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            24314
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.50
_diffrn_reflns_theta_min         4.06
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 10.3587
_diffrn_measured_fraction_theta_full 0.9957
_diffrn_measured_fraction_theta_max 0.9615
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   26.00  108.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000 -120.0000 82

#__ type_ start__ end____ width___ exp.time_
  2 omega  -44.00   35.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453   37.0000    0.0000 79

#__ type_ start__ end____ width___ exp.time_
  3 omega -115.00  -16.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453  -57.0000 -150.0000 99

#__ type_ start__ end____ width___ exp.time_
  4 omega   80.00  178.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   30.0000   30.0000 98

#__ type_ start__ end____ width___ exp.time_
  5 omega   49.00   95.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000  120.0000 46

#__ type_ start__ end____ width___ exp.time_
  6 omega  102.00  178.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  111.0000  -60.0000 76

#__ type_ start__ end____ width___ exp.time_
  7 omega   55.00   89.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000 -180.0000 34

#__ type_ start__ end____ width___ exp.time_
  8 omega   36.00   98.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000 -120.0000 62

#__ type_ start__ end____ width___ exp.time_
  9 omega -115.00  -11.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453  -57.0000  -30.0000 104

#__ type_ start__ end____ width___ exp.time_
 10 omega    1.00   83.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       40.9453  -99.0000   90.0000 82

#__ type_ start__ end____ width___ exp.time_
 11 omega   83.00  145.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   45.0000 -120.0000 62
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0590882000
_diffrn_orient_matrix_UB_12      -0.0547296000
_diffrn_orient_matrix_UB_13      -0.0312873000
_diffrn_orient_matrix_UB_21      -0.1016122000
_diffrn_orient_matrix_UB_22      0.0133708000
_diffrn_orient_matrix_UB_23      -0.0325301000
_diffrn_orient_matrix_UB_31      0.0500957000
_diffrn_orient_matrix_UB_32      0.0911146000
_diffrn_orient_matrix_UB_33      -0.0139922000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_voltage           50
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                7739
_reflns_number_total             10113
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         3.883
_refine_diff_density_min         -1.539
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         10113
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0505
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0501P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1214
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.53453(2) 0.20918(2) 0.084237(9) 0.01680(9) Uani 1 1 d . . .
Rh1 Rh 0.50784(4) 0.42694(3) 0.018094(15) 0.01980(12) Uani 1 1 d . . .
Co1 Co 0.34483(10) 0.13542(8) 0.17172(3) 0.0206(2) Uani 1 1 d . A .
Cl1 Cl 0.56542(14) 0.09619(11) 0.03702(5) 0.0233(3) Uani 1 1 d . . .
P1 P 0.28632(14) 0.17579(13) 0.10975(5) 0.0212(4) Uani 1 1 d . . .
P2 P 0.46368(17) 0.24662(14) 0.17618(6) 0.0269(4) Uani 1 1 d . . .
P3 P 0.47326(14) 0.04818(12) 0.15281(5) 0.0192(4) Uani 1 1 d . . .
P4 P 0.73914(15) 0.23694(13) 0.09827(5) 0.0205(4) Uani 1 1 d . . .
O1 O 0.1807(4) 0.1219(4) 0.08777(15) 0.0249(11) Uani 1 1 d . . .
O2 O 0.2391(4) 0.2782(4) 0.11061(16) 0.0267(11) Uani 1 1 d . . .
O3 O 0.4432(9) 0.3381(7) 0.1996(3) 0.021(2) Uani 0.60 1 d P A 1
O3A O 0.3900(13) 0.3410(10) 0.1884(5) 0.022(3) Uani 0.40 1 d P A 2
O4 O 0.5692(5) 0.2188(6) 0.20732(18) 0.058(2) Uani 1 1 d . A .
O5 O 0.5410(5) -0.0018(4) 0.19125(17) 0.0386(14) Uani 1 1 d . A .
O6 O 0.4142(4) -0.0368(4) 0.12745(16) 0.0275(11) Uani 1 1 d . A .
O7 O 0.3722(3) 0.1714(3) 0.07888(14) 0.0192(10) Uani 1 1 d . . .
O8 O 0.5050(4) 0.2785(3) 0.13557(15) 0.0245(11) Uani 1 1 d . A .
O9 O 0.5569(4) 0.0940(3) 0.12826(13) 0.0198(10) Uani 1 1 d . A .
O11 O 0.4691(4) 0.4941(4) 0.06859(15) 0.0257(11) Uani 1 1 d . . .
O12 O 0.4556(4) 0.6317(3) 0.03504(15) 0.0264(11) Uani 1 1 d . . .
O13 O 0.3432(4) 0.4061(3) -0.00045(15) 0.0250(11) Uani 1 1 d . . .
O14 O 0.3294(4) 0.5426(3) -0.03441(15) 0.0235(11) Uani 1 1 d . . .
N1 N 0.5250(4) 0.3013(4) 0.05247(18) 0.0223(13) Uani 1 1 d . . .
C1 C 0.2766(8) 0.1774(6) 0.2235(3) 0.038(2) Uani 1 1 d U . .
H1 H 0.2896 0.2354 0.2371 0.045 Uiso 1 1 calc R A .
C2 C 0.3379(7) 0.0955(8) 0.2318(3) 0.046(2) Uani 1 1 d U A .
H2 H 0.4007 0.0885 0.2518 0.055 Uiso 1 1 calc R . .
C3 C 0.2913(10) 0.0267(7) 0.2058(4) 0.056(3) Uani 1 1 d U . .
H3 H 0.3165 -0.0358 0.2052 0.067 Uiso 1 1 calc R A .
C4 C 0.2040(9) 0.0626(8) 0.1813(3) 0.051(3) Uani 1 1 d U A .
H4 H 0.1580 0.0294 0.1607 0.061 Uiso 1 1 calc R . .
C5 C 0.1921(7) 0.1576(8) 0.1912(3) 0.045(2) Uani 1 1 d U A .
H5 H 0.1379 0.1997 0.1785 0.054 Uiso 1 1 calc R . .
C6 C 0.4520(6) 0.5803(5) 0.0665(2) 0.0265(16) Uani 1 1 d . . .
C7 C 0.4204(8) 0.6279(6) 0.1049(2) 0.0351(19) Uani 1 1 d . . .
H7A H 0.3598 0.5935 0.1151 0.053 Uiso 1 1 calc R . .
H7B H 0.3964 0.6918 0.0983 0.053 Uiso 1 1 calc R . .
H7C H 0.4847 0.6289 0.1261 0.053 Uiso 1 1 calc R . .
C8 C 0.2885(6) 0.4679(6) -0.0220(2) 0.0273(16) Uani 1 1 d . . .
C9 C 0.1690(6) 0.4509(6) -0.0354(2) 0.0348(19) Uani 1 1 d . . .
H9A H 0.1586 0.4334 -0.0644 0.052 Uiso 1 1 calc R . .
H9B H 0.1269 0.5077 -0.0316 0.052 Uiso 1 1 calc R . .
H9C H 0.1426 0.4006 -0.0190 0.052 Uiso 1 1 calc R . .
C11 C 0.1903(6) 0.0256(6) 0.0739(2) 0.0304(17) Uani 1 1 d . . .
H11A H 0.2193 -0.0145 0.0973 0.036 Uiso 1 1 calc R . .
H11B H 0.2422 0.0223 0.0530 0.036 Uiso 1 1 calc R . .
C12 C 0.0776(7) -0.0074(7) 0.0559(3) 0.048(2) Uani 1 1 d . . .
H12A H 0.0459 0.0367 0.0349 0.072 Uiso 1 1 calc R . .
H12B H 0.0294 -0.0116 0.0776 0.072 Uiso 1 1 calc R . .
H12C H 0.0840 -0.0688 0.0435 0.072 Uiso 1 1 calc R . .
C13 C 0.2414(7) 0.3426(6) 0.0768(2) 0.0309(17) Uani 1 1 d . . .
H13A H 0.2151 0.3110 0.0506 0.037 Uiso 1 1 calc R . .
H13B H 0.3183 0.3642 0.0756 0.037 Uiso 1 1 calc R . .
C14 C 0.1684(7) 0.4239(7) 0.0828(3) 0.042(2) Uani 1 1 d . . .
H14A H 0.1741 0.4698 0.0610 0.064 Uiso 1 1 calc R . .
H14B H 0.1918 0.4524 0.1095 0.064 Uiso 1 1 calc R . .
H14C H 0.0914 0.4029 0.0816 0.064 Uiso 1 1 calc R . .
C15 C 0.3718(12) 0.4093(9) 0.1810(4) 0.033(3) Uiso 0.60 1 d PD A 1
H15A H 0.2943 0.3865 0.1767 0.039 Uiso 0.60 1 calc PR A 1
H15B H 0.3940 0.4265 0.1540 0.039 Uiso 0.60 1 calc PR A 1
C15A C 0.4435(17) 0.4291(13) 0.1876(6) 0.035(5) Uiso 0.40 1 d PD A 2
H15C H 0.4447 0.4500 0.1589 0.042 Uiso 0.40 1 calc PR A 2
H15D H 0.5208 0.4248 0.2010 0.042 Uiso 0.40 1 calc PR A 2
C16 C 0.3804(9) 0.4946(6) 0.2096(3) 0.051(2) Uani 1 1 d D . .
H16A H 0.3568 0.4765 0.2359 0.077 Uiso 0.60 1 d PR A 1
H16B H 0.4573 0.5166 0.2140 0.077 Uiso 0.60 1 d PR A 1
H16C H 0.3324 0.5445 0.1973 0.077 Uiso 0.60 1 d PR A 1
H16D H 0.3041 0.4978 0.1960 0.077 Uiso 0.40 1 d PR A 2
H16E H 0.3803 0.4730 0.2379 0.077 Uiso 0.40 1 d PR A 2
H16F H 0.4142 0.5565 0.2097 0.077 Uiso 0.40 1 d PR A 2
C17 C 0.6581(12) 0.2689(11) 0.2295(4) 0.084(4) Uani 1 1 d . . .
H17A H 0.7290 0.2373 0.2266 0.101 Uiso 1 1 calc R A .
H17B H 0.6613 0.3323 0.2179 0.101 Uiso 1 1 calc R . .
C18 C 0.6443(11) 0.2750(9) 0.2716(3) 0.069(4) Uani 1 1 d . A .
H18A H 0.5675 0.2922 0.2742 0.104 Uiso 1 1 calc R . .
H18B H 0.6945 0.3224 0.2848 0.104 Uiso 1 1 calc R . .
H18C H 0.6612 0.2147 0.2848 0.104 Uiso 1 1 calc R . .
C19 C 0.6580(6) -0.0046(6) 0.1998(2) 0.0274(16) Uani 1 1 d . . .
H19A H 0.6904 0.0496 0.1870 0.033 Uiso 1 1 calc R A .
H19B H 0.6865 -0.0619 0.1880 0.033 Uiso 1 1 calc R . .
C20 C 0.6912(7) -0.0029(6) 0.2454(2) 0.038(2) Uani 1 1 d . A .
H20A H 0.7722 -0.0032 0.2512 0.057 Uiso 1 1 calc R . .
H20B H 0.6612 -0.0579 0.2578 0.057 Uiso 1 1 calc R . .
H20C H 0.6619 0.0534 0.2569 0.057 Uiso 1 1 calc R . .
C21 C 0.4783(7) -0.1018(5) 0.1064(2) 0.0304(17) Uani 1 1 d . . .
H21A H 0.5015 -0.1553 0.1244 0.037 Uiso 1 1 calc R A .
H21B H 0.5455 -0.0711 0.0987 0.037 Uiso 1 1 calc R . .
C22 C 0.4064(8) -0.1338(6) 0.0691(3) 0.038(2) Uani 1 1 d . A .
H22A H 0.3929 -0.0820 0.0498 0.057 Uiso 1 1 calc R . .
H22B H 0.3357 -0.1561 0.0768 0.057 Uiso 1 1 calc R . .
H22C H 0.4433 -0.1846 0.0562 0.057 Uiso 1 1 calc R . .
C31 C 0.7770(6) 0.3495(5) 0.1220(2) 0.0228(15) Uani 1 1 d . . .
C32 C 0.6977(6) 0.4158(5) 0.1267(2) 0.0237(15) Uani 1 1 d . . .
H32 H 0.6213 0.4014 0.1202 0.028 Uiso 1 1 calc R . .
C33 C 0.7302(7) 0.5045(6) 0.1410(2) 0.0304(17) Uani 1 1 d . . .
H33 H 0.6751 0.5497 0.1445 0.036 Uiso 1 1 calc R . .
C34 C 0.8399(7) 0.5275(6) 0.1501(2) 0.0332(18) Uani 1 1 d . . .
H34 H 0.8608 0.5884 0.1593 0.040 Uiso 1 1 calc R . .
C35 C 0.9206(7) 0.4604(6) 0.1457(2) 0.0331(18) Uani 1 1 d . . .
H35 H 0.9968 0.4757 0.1523 0.040 Uiso 1 1 calc R . .
C36 C 0.8907(7) 0.3715(6) 0.1318(2) 0.0299(17) Uani 1 1 d . . .
H36 H 0.9460 0.3261 0.1289 0.036 Uiso 1 1 calc R . .
C41 C 0.8110(6) 0.2369(5) 0.0527(2) 0.0227(15) Uani 1 1 d . . .
C42 C 0.7587(6) 0.2658(5) 0.0147(2) 0.0212(15) Uani 1 1 d . . .
H42 H 0.6814 0.2782 0.0116 0.025 Uiso 1 1 calc R . .
C43 C 0.8167(6) 0.2769(5) -0.0183(2) 0.0272(16) Uani 1 1 d . . .
H43 H 0.7789 0.2968 -0.0439 0.033 Uiso 1 1 calc R . .
C44 C 0.9295(6) 0.2595(5) -0.0147(2) 0.0271(16) Uani 1 1 d . . .
H44 H 0.9701 0.2685 -0.0373 0.033 Uiso 1 1 calc R . .
C45 C 0.9821(6) 0.2281(6) 0.0232(2) 0.0330(18) Uani 1 1 d . . .
H45 H 1.0591 0.2141 0.0260 0.040 Uiso 1 1 calc R . .
C46 C 0.9244(6) 0.2171(5) 0.0567(2) 0.0276(16) Uani 1 1 d . . .
H46 H 0.9616 0.1963 0.0822 0.033 Uiso 1 1 calc R . .
C51 C 0.8099(6) 0.1480(6) 0.1307(2) 0.0264(16) Uani 1 1 d . . .
C52 C 0.8609(6) 0.1638(6) 0.1697(2) 0.0293(17) Uani 1 1 d . . .
H52 H 0.8571 0.2241 0.1813 0.035 Uiso 1 1 calc R . .
C53 C 0.9177(6) 0.0942(6) 0.1925(3) 0.0333(19) Uani 1 1 d . . .
H53 H 0.9520 0.1067 0.2195 0.040 Uiso 1 1 calc R . .
C54 C 0.9246(6) 0.0062(6) 0.1758(2) 0.0319(18) Uani 1 1 d . . .
H54 H 0.9649 -0.0416 0.1911 0.038 Uiso 1 1 calc R . .
C55 C 0.8721(6) -0.0117(6) 0.1366(2) 0.0316(18) Uani 1 1 d . . .
H55 H 0.8760 -0.0721 0.1252 0.038 Uiso 1 1 calc R . .
C56 C 0.8146(6) 0.0572(6) 0.1143(2) 0.0275(17) Uani 1 1 d . . .
H56 H 0.7778 0.0440 0.0877 0.033 Uiso 1 1 calc R . .
C1S C 0.3215(8) 0.1943(7) -0.0369(3) 0.046(2) Uani 1 1 d . . .
H1SA H 0.3877 0.1536 -0.0346 0.055 Uiso 1 1 calc R . .
H1SB H 0.3343 0.2434 -0.0157 0.055 Uiso 1 1 calc R . .
Cl1S Cl 0.2035(2) 0.1280(2) -0.02878(9) 0.0671(8) Uani 1 1 d . . .
Cl2S Cl 0.3012(2) 0.24643(19) -0.08650(8) 0.0541(6) Uani 1 1 d . . .
C2S C 0.4433(9) 0.7851(7) 0.2134(3) 0.054(3) Uani 1 1 d . . .
H2SA H 0.3803 0.7410 0.2107 0.064 Uiso 1 1 calc R . .
H2SB H 0.4269 0.8343 0.1924 0.064 Uiso 1 1 calc R . .
Cl3S Cl 0.4572(3) 0.8362(2) 0.26289(8) 0.0638(8) Uani 1 1 d . . .
Cl4S Cl 0.5618(2) 0.7270(2) 0.20452(9) 0.0680(8) Uani 1 1 d . . .
P1S P 0.36875(19) 0.24600(18) 0.34634(6) 0.0369(5) Uani 1 1 d . . .
F1S F 0.2714(6) 0.1793(5) 0.3270(2) 0.081(2) Uani 1 1 d . . .
F2S F 0.3488(5) 0.3082(4) 0.30562(18) 0.0555(15) Uani 1 1 d . . .
F3S F 0.4520(11) 0.3169(9) 0.3653(3) 0.174(6) Uani 1 1 d . . .
F4S F 0.3844(7) 0.1841(6) 0.38645(18) 0.091(3) Uani 1 1 d . . .
F5S F 0.2746(10) 0.3028(7) 0.3640(3) 0.139(5) Uani 1 1 d . . .
F6S F 0.4508(7) 0.1852(7) 0.3271(3) 0.112(4) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 Cl1 2.3089(16) . ?
Re1 P4 2.5054(18) . ?
Re1 O7 2.034(4) . ?
Re1 O8 2.029(5) . ?
Re1 O9 2.192(4) . ?
Re1 N1 1.681(6) . ?
Rh1 Rh1 2.4091(10) 3_665 ?
Rh1 O11 2.025(5) . ?
Rh1 O12 2.037(5) 3_665 ?
Rh1 O13 2.041(5) . ?
Rh1 O14 2.032(5) 3_665 ?
Rh1 N1 2.126(6) . ?
Co1 P1 2.151(2) . ?
Co1 P2 2.148(2) . ?
Co1 P3 2.154(2) . ?
Co1 C1 2.072(8) . ?
Co1 C2 2.066(8) . ?
Co1 C3 2.073(9) . ?
Co1 C4 2.064(8) . ?
Co1 C5 2.063(8) . ?
P1 O1 1.593(5) . ?
P1 O2 1.582(5) . ?
P1 O7 1.545(5) . ?
P2 O3 1.559(10) . ?
P2 O3A 1.701(15) . ?
P2 O4 1.589(7) . ?
P2 O8 1.553(5) . ?
P3 O5 1.591(5) . ?
P3 O6 1.598(5) . ?
P3 O9 1.524(5) . ?
P4 C31 1.829(7) . ?
P4 C41 1.825(8) . ?
P4 C51 1.811(7) . ?
O1 C11 1.467(9) . ?
O2 C13 1.448(8) . ?
O3 C15 1.429(17) . ?
O3A C15A 1.43(3) . ?
O4 C17 1.422(14) . ?
O5 C19 1.416(9) . ?
O6 C21 1.446(8) . ?
O11 C6 1.257(9) . ?
O12 Rh1 2.037(5) 3_665 ?
O12 C6 1.275(9) . ?
O13 C8 1.271(9) . ?
O14 Rh1 2.032(5) 3_665 ?
O14 C8 1.273(9) . ?
C1 C2 1.401(13) . ?
C1 C5 1.412(13) . ?
C2 C3 1.380(15) . ?
C3 C4 1.352(16) . ?
C4 C5 1.415(14) . ?
C6 C7 1.527(10) . ?
C8 C9 1.485(10) . ?
C11 C12 1.500(11) . ?
C13 C14 1.496(11) . ?
C15 C16 1.540(13) . ?
C15A C16 1.462(15) . ?
C17 C18 1.417(15) . ?
C19 C20 1.503(10) . ?
C21 C22 1.486(12) . ?
C31 C32 1.378(10) . ?
C31 C36 1.417(10) . ?
C32 C33 1.399(11) . ?
C33 C34 1.371(11) . ?
C34 C35 1.396(12) . ?
C35 C36 1.390(11) . ?
C41 C42 1.391(10) . ?
C41 C46 1.398(10) . ?
C42 C43 1.375(10) . ?
C43 C44 1.386(11) . ?
C44 C45 1.403(11) . ?
C45 C46 1.386(11) . ?
C51 C52 1.372(11) . ?
C51 C56 1.415(11) . ?
C52 C53 1.382(11) . ?
C53 C54 1.386(12) . ?
C54 C55 1.387(11) . ?
C55 C56 1.372(11) . ?
C1S Cl1S 1.770(10) . ?
C1S Cl2S 1.783(10) . ?
C2S Cl3S 1.773(10) . ?
C2S Cl4S 1.721(12) . ?
P1S F1S 1.592(7) . ?
P1S F2S 1.602(6) . ?
P1S F3S 1.515(8) . ?
P1S F4S 1.581(7) . ?
P1S F5S 1.575(8) . ?
P1S F6S 1.523(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Re1 P4 89.69(6) . . ?
O7 Re1 Cl1 89.51(14) . . ?
O7 Re1 P4 171.67(14) . . ?
O7 Re1 O9 83.94(18) . . ?
O8 Re1 Cl1 164.65(14) . . ?
O8 Re1 P4 92.49(15) . . ?
O8 Re1 O7 86.1(2) . . ?
O8 Re1 O9 80.92(19) . . ?
O9 Re1 Cl1 83.99(13) . . ?
O9 Re1 P4 87.73(13) . . ?
N1 Re1 Cl1 98.1(2) . . ?
N1 Re1 P4 88.77(19) . . ?
N1 Re1 O7 99.6(2) . . ?
N1 Re1 O8 97.1(2) . . ?
N1 Re1 O9 175.9(2) . . ?
O11 Rh1 Rh1 88.65(14) . 3_665 ?
O11 Rh1 O12 175.8(2) . 3_665 ?
O11 Rh1 O13 89.7(2) . . ?
O11 Rh1 O14 90.0(2) . 3_665 ?
O11 Rh1 N1 89.3(2) . . ?
O12 Rh1 Rh1 87.14(14) 3_665 3_665 ?
O12 Rh1 O13 89.7(2) 3_665 . ?
O12 Rh1 N1 95.0(2) 3_665 . ?
O13 Rh1 Rh1 88.08(14) . 3_665 ?
O13 Rh1 N1 93.5(2) . . ?
O14 Rh1 Rh1 87.54(14) 3_665 3_665 ?
O14 Rh1 O12 90.3(2) 3_665 3_665 ?
O14 Rh1 O13 175.62(19) 3_665 . ?
O14 Rh1 N1 90.8(2) 3_665 . ?
N1 Rh1 Rh1 177.36(16) . 3_665 ?
P1 Co1 P3 92.88(8) . . ?
P2 Co1 P1 90.25(8) . . ?
P2 Co1 P3 86.95(8) . . ?
C1 Co1 P1 125.4(3) . . ?
C1 Co1 P2 93.6(2) . . ?
C1 Co1 P3 141.7(3) . . ?
C1 Co1 C3 65.9(4) . . ?
C2 Co1 P1 158.5(3) . . ?
C2 Co1 P2 104.4(3) . . ?
C2 Co1 P3 103.4(3) . . ?
C2 Co1 C1 39.6(4) . . ?
C2 Co1 C3 38.9(4) . . ?
C3 Co1 P1 128.7(4) . . ?
C3 Co1 P2 141.1(4) . . ?
C3 Co1 P3 90.3(3) . . ?
C4 Co1 P1 95.6(3) . . ?
C4 Co1 P2 158.6(3) . . ?
C4 Co1 P3 113.2(3) . . ?
C4 Co1 C1 66.3(3) . . ?
C4 Co1 C2 65.2(4) . . ?
C4 Co1 C3 38.1(4) . . ?
C5 Co1 P1 92.7(3) . . ?
C5 Co1 P2 119.2(3) . . ?
C5 Co1 P3 153.2(3) . . ?
C5 Co1 C1 39.9(4) . . ?
C5 Co1 C2 66.5(4) . . ?
C5 Co1 C3 66.0(4) . . ?
C5 Co1 C4 40.1(4) . . ?
O1 P1 Co1 116.8(2) . . ?
O2 P1 Co1 108.2(2) . . ?
O2 P1 O1 100.7(3) . . ?
O7 P1 Co1 116.05(19) . . ?
O7 P1 O1 104.8(3) . . ?
O7 P1 O2 109.1(3) . . ?
O3 P2 Co1 120.9(4) . . ?
O3 P2 O3A 24.5(5) . . ?
O3 P2 O4 93.4(5) . . ?
O3A P2 Co1 103.9(5) . . ?
O4 P2 Co1 109.8(3) . . ?
O4 P2 O3A 117.1(6) . . ?
O8 P2 Co1 116.6(2) . . ?
O8 P2 O3 105.3(4) . . ?
O8 P2 O3A 101.7(6) . . ?
O8 P2 O4 107.8(3) . . ?
O5 P3 Co1 110.9(2) . . ?
O5 P3 O6 102.9(3) . . ?
O6 P3 Co1 107.5(2) . . ?
O9 P3 Co1 117.2(2) . . ?
O9 P3 O5 107.6(3) . . ?
O9 P3 O6 109.9(3) . . ?
C31 P4 Re1 114.2(2) . . ?
C41 P4 Re1 114.5(2) . . ?
C41 P4 C31 103.2(3) . . ?
C51 P4 Re1 112.6(2) . . ?
C51 P4 C31 107.4(4) . . ?
C51 P4 C41 103.9(3) . . ?
C11 O1 P1 120.5(4) . . ?
C13 O2 P1 122.6(5) . . ?
C15 O3 P2 121.2(8) . . ?
C15A O3A P2 116.7(11) . . ?
C17 O4 P2 134.7(9) . . ?
C19 O5 P3 125.3(5) . . ?
C21 O6 P3 120.6(5) . . ?
P1 O7 Re1 131.3(3) . . ?
P2 O8 Re1 132.8(3) . . ?
P3 O9 Re1 129.8(3) . . ?
C6 O11 Rh1 118.6(5) . . ?
C6 O12 Rh1 119.2(5) . 3_665 ?
C8 O13 Rh1 119.3(5) . . ?
C8 O14 Rh1 120.3(5) . 3_665 ?
Re1 N1 Rh1 173.4(3) . . ?
C2 C1 Co1 70.0(5) . . ?
C2 C1 C5 107.2(8) . . ?
C5 C1 Co1 69.7(5) . . ?
C1 C2 Co1 70.5(5) . . ?
C3 C2 Co1 70.8(5) . . ?
C3 C2 C1 108.3(9) . . ?
C2 C3 Co1 70.2(5) . . ?
C4 C3 Co1 70.6(5) . . ?
C4 C3 C2 109.0(9) . . ?
C3 C4 Co1 71.3(6) . . ?
C3 C4 C5 109.1(9) . . ?
C5 C4 Co1 69.9(5) . . ?
C1 C5 Co1 70.4(5) . . ?
C1 C5 C4 106.3(9) . . ?
C4 C5 Co1 70.0(5) . . ?
O11 C6 O12 126.4(7) . . ?
O11 C6 C7 116.9(6) . . ?
O12 C6 C7 116.7(6) . . ?
O13 C8 O14 124.7(7) . . ?
O13 C8 C9 118.4(7) . . ?
O14 C8 C9 116.8(7) . . ?
O1 C11 C12 108.4(7) . . ?
O2 C13 C14 109.3(6) . . ?
O3 C15 C16 108.5(10) . . ?
O3A C15A C16 107.1(14) . . ?
C15A C16 C15 35.5(9) . . ?
C18 C17 O4 110.8(11) . . ?
O5 C19 C20 109.6(6) . . ?
O6 C21 C22 107.3(6) . . ?
C32 C31 P4 121.2(5) . . ?
C32 C31 C36 119.8(7) . . ?
C36 C31 P4 118.8(6) . . ?
C31 C32 C33 119.8(7) . . ?
C34 C33 C32 121.3(8) . . ?
C33 C34 C35 119.3(8) . . ?
C36 C35 C34 120.7(8) . . ?
C35 C36 C31 119.2(8) . . ?
C42 C41 P4 121.6(5) . . ?
C42 C41 C46 118.7(7) . . ?
C46 C41 P4 119.4(5) . . ?
C43 C42 C41 121.4(7) . . ?
C42 C43 C44 120.8(7) . . ?
C43 C44 C45 118.1(7) . . ?
C46 C45 C44 121.4(7) . . ?
C45 C46 C41 119.6(7) . . ?
C52 C51 P4 123.9(6) . . ?
C52 C51 C56 118.3(7) . . ?
C56 C51 P4 117.8(6) . . ?
C51 C52 C53 121.6(8) . . ?
C52 C53 C54 119.8(7) . . ?
C53 C54 C55 119.5(7) . . ?
C56 C55 C54 120.6(8) . . ?
C55 C56 C51 120.2(7) . . ?
Cl1S C1S Cl2S 110.0(5) . . ?
Cl4S C2S Cl3S 111.7(6) . . ?
F1S P1S F2S 88.6(4) . . ?
F3S P1S F1S 174.0(7) . . ?
F3S P1S F2S 89.6(5) . . ?
F3S P1S F4S 91.7(5) . . ?
F3S P1S F5S 88.8(8) . . ?
F3S P1S F6S 96.8(8) . . ?
F4S P1S F1S 89.9(4) . . ?
F4S P1S F2S 178.2(4) . . ?
F5S P1S F1S 85.5(6) . . ?
F5S P1S F2S 88.7(5) . . ?
F5S P1S F4S 90.1(5) . . ?
F6S P1S F1S 89.0(5) . . ?
F6S P1S F2S 90.7(4) . . ?
F6S P1S F4S 90.4(4) . . ?
F6S P1S F5S 174.4(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
Re1 P4 C31 C32 -7.3(7) . . . . ?
Re1 P4 C31 C36 178.9(5) . . . . ?
Re1 P4 C41 C42 30.6(7) . . . . ?
Re1 P4 C41 C46 -156.4(5) . . . . ?
Re1 P4 C51 C52 -113.6(6) . . . . ?
Re1 P4 C51 C56 67.7(6) . . . . ?
Rh1 Rh1 O11 C6 -0.8(5) 3_665 . . . ?
Rh1 Rh1 O13 C8 -0.9(5) 3_665 . . . ?
Rh1 Rh1 N1 Re1 39(6) 3_665 . . . ?
Rh1 O11 C6 O12 0.7(11) . . . . ?
Rh1 O11 C6 C7 178.6(5) . . . . ?
Rh1 O12 C6 O11 -0.1(11) 3_665 . . . ?
Rh1 O12 C6 C7 -178.0(5) 3_665 . . . ?
Rh1 O13 C8 O14 2.3(10) . . . . ?
Rh1 O13 C8 C9 179.6(5) . . . . ?
Rh1 O14 C8 O13 -2.6(10) 3_665 . . . ?
Rh1 O14 C8 C9 -179.9(5) 3_665 . . . ?
Co1 P1 O1 C11 -73.4(5) . . . . ?
Co1 P1 O2 C13 150.1(5) . . . . ?
Co1 P1 O7 Re1 -41.8(4) . . . . ?
Co1 P2 O3 C15 -79.7(10) . . . . ?
Co1 P2 O3A C15A -171.1(13) . . . . ?
Co1 P2 O4 C17 -162.0(9) . . . . ?
Co1 P2 O8 Re1 -34.7(5) . . . . ?
Co1 P3 O5 C19 -131.0(6) . . . . ?
Co1 P3 O6 C21 172.6(5) . . . . ?
Co1 P3 O9 Re1 -32.7(4) . . . . ?
Co1 C1 C2 C3 -61.0(6) . . . . ?
Co1 C1 C5 C4 61.1(6) . . . . ?
Co1 C2 C3 C4 -60.2(7) . . . . ?
Co1 C3 C4 C5 -59.9(6) . . . . ?
Co1 C4 C5 C1 -61.4(6) . . . . ?
Cl1 Re1 P4 C31 160.0(2) . . . . ?
Cl1 Re1 P4 C41 41.3(3) . . . . ?
Cl1 Re1 P4 C51 -77.2(3) . . . . ?
Cl1 Re1 O7 P1 150.8(4) . . . . ?
Cl1 Re1 O8 P2 -14.5(9) . . . . ?
Cl1 Re1 O9 P3 -112.6(4) . . . . ?
Cl1 Re1 N1 Rh1 174(3) . . . . ?
P1 Co1 P2 O3 102.3(4) . . . . ?
P1 Co1 P2 O3A 83.2(6) . . . . ?
P1 Co1 P2 O4 -150.8(3) . . . . ?
P1 Co1 P2 O8 -27.8(2) . . . . ?
P1 Co1 P3 O5 -178.5(3) . . . . ?
P1 Co1 P3 O6 -66.7(2) . . . . ?
P1 Co1 P3 O9 57.6(2) . . . . ?
P1 Co1 C1 C2 158.7(5) . . . . ?
P1 Co1 C1 C5 40.6(6) . . . . ?
P1 Co1 C2 C1 -53.8(12) . . . . ?
P1 Co1 C2 C3 64.7(11) . . . . ?
P1 Co1 C3 C2 -154.9(5) . . . . ?
P1 Co1 C3 C4 -35.3(7) . . . . ?
P1 Co1 C4 C3 153.1(6) . . . . ?
P1 Co1 C4 C5 -87.5(6) . . . . ?
P1 Co1 C5 C1 -147.9(5) . . . . ?
P1 Co1 C5 C4 95.6(6) . . . . ?
P1 O1 C11 C12 178.0(6) . . . . ?
P1 O2 C13 C14 167.0(6) . . . . ?
P2 Co1 P1 O1 -174.2(2) . . . . ?
P2 Co1 P1 O2 -61.6(2) . . . . ?
P2 Co1 P1 O7 61.3(2) . . . . ?
P2 Co1 P3 O5 91.5(3) . . . . ?
P2 Co1 P3 O6 -156.8(2) . . . . ?
P2 Co1 P3 O9 -32.5(2) . . . . ?
P2 Co1 C1 C2 -108.4(5) . . . . ?
P2 Co1 C1 C5 133.4(5) . . . . ?
P2 Co1 C2 C1 77.9(5) . . . . ?
P2 Co1 C2 C3 -163.6(6) . . . . ?
P2 Co1 C3 C2 25.7(8) . . . . ?
P2 Co1 C3 C4 145.3(5) . . . . ?
P2 Co1 C4 C3 -101.7(11) . . . . ?
P2 Co1 C4 C5 17.8(13) . . . . ?
P2 Co1 C5 C1 -56.1(6) . . . . ?
P2 Co1 C5 C4 -172.7(5) . . . . ?
P2 O3 C15 C16 -173.0(8) . . . . ?
P2 O3A C15A C16 -164.4(11) . . . . ?
P2 O4 C17 C18 105.6(12) . . . . ?
P3 Co1 P1 O1 98.8(2) . . . . ?
P3 Co1 P1 O2 -148.5(2) . . . . ?
P3 Co1 P1 O7 -25.6(2) . . . . ?
P3 Co1 P2 O3 -164.8(4) . . . . ?
P3 Co1 P2 O3A 176.0(6) . . . . ?
P3 Co1 P2 O4 -57.9(3) . . . . ?
P3 Co1 P2 O8 65.0(2) . . . . ?
P3 Co1 C1 C2 -18.8(7) . . . . ?
P3 Co1 C1 C5 -137.0(5) . . . . ?
P3 Co1 C2 C1 168.1(5) . . . . ?
P3 Co1 C2 C3 -73.4(6) . . . . ?
P3 Co1 C3 C2 111.2(6) . . . . ?
P3 Co1 C3 C4 -129.2(6) . . . . ?
P3 Co1 C4 C3 57.5(7) . . . . ?
P3 Co1 C4 C5 176.9(5) . . . . ?
P3 Co1 C5 C1 110.3(7) . . . . ?
P3 Co1 C5 C4 -6.2(10) . . . . ?
P3 O5 C19 C20 146.2(6) . . . . ?
P3 O6 C21 C22 -147.7(6) . . . . ?
P4 Re1 O7 P1 66.3(12) . . . . ?
P4 Re1 O8 P2 -112.5(4) . . . . ?
P4 Re1 O9 P3 157.5(4) . . . . ?
P4 Re1 N1 Rh1 -97(3) . . . . ?
P4 C31 C32 C33 -173.5(5) . . . . ?
P4 C31 C36 C35 173.2(6) . . . . ?
P4 C41 C42 C43 171.7(6) . . . . ?
P4 C41 C46 C45 -172.1(6) . . . . ?
P4 C51 C52 C53 -177.3(6) . . . . ?
P4 C51 C56 C55 176.6(6) . . . . ?
O1 P1 O2 C13 -86.8(6) . . . . ?
O1 P1 O7 Re1 -172.2(3) . . . . ?
O2 P1 O1 C11 169.8(5) . . . . ?
O2 P1 O7 Re1 80.7(4) . . . . ?
O3 P2 O3A C15A 51.6(17) . . . . ?
O3 P2 O4 C17 -37.4(10) . . . . ?
O3 P2 O8 Re1 -171.9(5) . . . . ?
O3 C15 C16 C15A 54.6(17) . . . . ?
O3A P2 O3 C15 -29.5(15) . . . . ?
O3A P2 O4 C17 -43.9(12) . . . . ?
O3A P2 O8 Re1 -146.9(7) . . . . ?
O3A C15A C16 C15 -35.2(13) . . . . ?
O4 P2 O3 C15 164.7(10) . . . . ?
O4 P2 O3A C15A 67.6(16) . . . . ?
O4 P2 O8 Re1 89.3(5) . . . . ?
O5 P3 O6 C21 -70.3(6) . . . . ?
O5 P3 O9 Re1 -158.3(4) . . . . ?
O6 P3 O5 C19 114.3(7) . . . . ?
O6 P3 O9 Re1 90.4(4) . . . . ?
O7 Re1 P4 C31 -115.5(10) . . . . ?
O7 Re1 P4 C41 125.8(10) . . . . ?
O7 Re1 P4 C51 7.3(10) . . . . ?
O7 Re1 O8 P2 59.3(4) . . . . ?
O7 Re1 O9 P3 -22.4(4) . . . . ?
O7 Re1 N1 Rh1 83(3) . . . . ?
O7 P1 O1 C11 56.6(6) . . . . ?
O7 P1 O2 C13 23.1(6) . . . . ?
O8 Re1 P4 C31 -35.2(3) . . . . ?
O8 Re1 P4 C41 -153.9(3) . . . . ?
O8 Re1 P4 C51 87.6(3) . . . . ?
O8 Re1 O7 P1 -14.5(4) . . . . ?
O8 Re1 O9 P3 64.6(4) . . . . ?
O8 Re1 N1 Rh1 -4(3) . . . . ?
O8 P2 O3 C15 55.2(11) . . . . ?
O8 P2 O3A C15A -49.6(15) . . . . ?
O8 P2 O4 C17 70.0(10) . . . . ?
O9 Re1 P4 C31 -116.0(3) . . . . ?
O9 Re1 P4 C41 125.3(3) . . . . ?
O9 Re1 P4 C51 6.8(3) . . . . ?
O9 Re1 O7 P1 66.8(4) . . . . ?
O9 Re1 O8 P2 -25.1(4) . . . . ?
O9 Re1 N1 Rh1 -66(5) . . . . ?
O9 P3 O5 C19 -1.7(8) . . . . ?
O9 P3 O6 C21 44.0(6) . . . . ?
O11 Rh1 O13 C8 87.8(5) . . . . ?
O11 Rh1 N1 Re1 1(3) . . . . ?
O12 Rh1 O11 C6 -7(3) 3_665 . . . ?
O12 Rh1 O13 C8 -88.0(5) 3_665 . . . ?
O12 Rh1 N1 Re1 -179(100) 3_665 . . . ?
O13 Rh1 O11 C6 -88.8(6) . . . . ?
O13 Rh1 N1 Re1 -89(3) . . . . ?
O14 Rh1 O11 C6 86.8(6) 3_665 . . . ?
O14 Rh1 O13 C8 2(3) 3_665 . . . ?
O14 Rh1 N1 Re1 91(3) 3_665 . . . ?
N1 Re1 P4 C31 61.9(3) . . . . ?
N1 Re1 P4 C41 -56.8(3) . . . . ?
N1 Re1 P4 C51 -175.3(3) . . . . ?
N1 Re1 O7 P1 -111.0(4) . . . . ?
N1 Re1 O8 P2 158.5(4) . . . . ?
N1 Re1 O9 P3 126(3) . . . . ?
N1 Rh1 O11 C6 177.6(6) . . . . ?
N1 Rh1 O13 C8 177.0(5) . . . . ?
C1 Co1 P1 O1 -79.7(4) . . . . ?
C1 Co1 P1 O2 33.0(4) . . . . ?
C1 Co1 P1 O7 155.9(4) . . . . ?
C1 Co1 P2 O3 -23.1(5) . . . . ?
C1 Co1 P2 O3A -42.3(6) . . . . ?
C1 Co1 P2 O4 83.7(4) . . . . ?
C1 Co1 P2 O8 -153.3(4) . . . . ?
C1 Co1 P3 O5 -0.4(5) . . . . ?
C1 Co1 P3 O6 111.3(4) . . . . ?
C1 Co1 P3 O9 -124.4(4) . . . . ?
C1 Co1 C2 C3 118.5(8) . . . . ?
C1 Co1 C3 C2 -37.8(6) . . . . ?
C1 Co1 C3 C4 81.8(6) . . . . ?
C1 Co1 C4 C3 -80.6(7) . . . . ?
C1 Co1 C4 C5 38.8(6) . . . . ?
C1 Co1 C5 C4 -116.5(8) . . . . ?
C1 C2 C3 Co1 60.7(6) . . . . ?
C1 C2 C3 C4 0.6(10) . . . . ?
C2 Co1 P1 O1 -40.6(9) . . . . ?
C2 Co1 P1 O2 72.1(9) . . . . ?
C2 Co1 P1 O7 -165.0(9) . . . . ?
C2 Co1 P2 O3 -61.8(5) . . . . ?
C2 Co1 P2 O3A -80.9(6) . . . . ?
C2 Co1 P2 O4 45.1(4) . . . . ?
C2 Co1 P2 O8 168.1(4) . . . . ?
C2 Co1 P3 O5 -12.6(4) . . . . ?
C2 Co1 P3 O6 99.1(4) . . . . ?
C2 Co1 P3 O9 -136.6(4) . . . . ?
C2 Co1 C1 C5 -118.1(8) . . . . ?
C2 Co1 C3 C4 119.6(9) . . . . ?
C2 Co1 C4 C3 -37.0(6) . . . . ?
C2 Co1 C4 C5 82.4(6) . . . . ?
C2 Co1 C5 C1 37.8(6) . . . . ?
C2 Co1 C5 C4 -78.7(7) . . . . ?
C2 C1 C5 Co1 -60.2(6) . . . . ?
C2 C1 C5 C4 1.0(9) . . . . ?
C2 C3 C4 Co1 60.0(6) . . . . ?
C2 C3 C4 C5 0.0(10) . . . . ?
C3 Co1 P1 O1 6.1(4) . . . . ?
C3 Co1 P1 O2 118.8(4) . . . . ?
C3 Co1 P1 O7 -118.3(4) . . . . ?
C3 Co1 P2 O3 -78.1(6) . . . . ?
C3 Co1 P2 O3A -97.3(7) . . . . ?
C3 Co1 P2 O4 28.8(5) . . . . ?
C3 Co1 P2 O8 151.7(5) . . . . ?
C3 Co1 P3 O5 -49.7(5) . . . . ?
C3 Co1 P3 O6 62.0(4) . . . . ?
C3 Co1 P3 O9 -173.7(4) . . . . ?
C3 Co1 C1 C2 37.2(6) . . . . ?
C3 Co1 C1 C5 -80.9(7) . . . . ?
C3 Co1 C2 C1 -118.5(8) . . . . ?
C3 Co1 C4 C5 119.5(9) . . . . ?
C3 Co1 C5 C1 80.5(7) . . . . ?
C3 Co1 C5 C4 -36.0(6) . . . . ?
C3 C4 C5 Co1 60.8(6) . . . . ?
C3 C4 C5 C1 -0.6(10) . . . . ?
C4 Co1 P1 O1 -14.9(4) . . . . ?
C4 Co1 P1 O2 97.8(4) . . . . ?
C4 Co1 P1 O7 -139.3(4) . . . . ?
C4 Co1 P2 O3 -3.9(11) . . . . ?
C4 Co1 P2 O3A -23.1(11) . . . . ?
C4 Co1 P2 O4 103.0(10) . . . . ?
C4 Co1 P2 O8 -134.1(10) . . . . ?
C4 Co1 P3 O5 -81.1(4) . . . . ?
C4 Co1 P3 O6 30.7(4) . . . . ?
C4 Co1 P3 O9 154.9(4) . . . . ?
C4 Co1 C1 C2 79.1(6) . . . . ?
C4 Co1 C1 C5 -39.0(6) . . . . ?
C4 Co1 C2 C1 -82.2(6) . . . . ?
C4 Co1 C2 C3 36.3(6) . . . . ?
C4 Co1 C3 C2 -119.6(9) . . . . ?
C4 Co1 C5 C1 116.5(8) . . . . ?
C5 Co1 P1 O1 -55.0(4) . . . . ?
C5 Co1 P1 O2 57.7(4) . . . . ?
C5 Co1 P1 O7 -179.4(4) . . . . ?
C5 Co1 P2 O3 9.1(5) . . . . ?
C5 Co1 P2 O3A -10.0(7) . . . . ?
C5 Co1 P2 O4 116.0(4) . . . . ?
C5 Co1 P2 O8 -121.0(4) . . . . ?
C5 Co1 P3 O5 -76.7(7) . . . . ?
C5 Co1 P3 O6 35.0(7) . . . . ?
C5 Co1 P3 O9 159.3(6) . . . . ?
C5 Co1 C1 C2 118.1(8) . . . . ?
C5 Co1 C2 C1 -38.1(6) . . . . ?
C5 Co1 C2 C3 80.4(7) . . . . ?
C5 Co1 C3 C2 -81.7(6) . . . . ?
C5 Co1 C3 C4 37.8(6) . . . . ?
C5 Co1 C4 C3 -119.5(9) . . . . ?
C5 C1 C2 Co1 60.0(6) . . . . ?
C5 C1 C2 C3 -1.0(10) . . . . ?
C31 P4 C41 C42 -94.2(7) . . . . ?
C31 P4 C41 C46 78.8(6) . . . . ?
C31 P4 C51 C52 13.0(8) . . . . ?
C31 P4 C51 C56 -165.7(6) . . . . ?
C31 C32 C33 C34 0.8(11) . . . . ?
C32 C31 C36 C35 -0.7(10) . . . . ?
C32 C33 C34 C35 -1.3(12) . . . . ?
C33 C34 C35 C36 0.8(12) . . . . ?
C34 C35 C36 C31 0.1(11) . . . . ?
C36 C31 C32 C33 0.2(10) . . . . ?
C41 P4 C31 C32 117.7(6) . . . . ?
C41 P4 C31 C36 -56.1(6) . . . . ?
C41 P4 C51 C52 121.9(7) . . . . ?
C41 P4 C51 C56 -56.8(6) . . . . ?
C41 C42 C43 C44 0.0(11) . . . . ?
C42 C41 C46 C45 1.0(12) . . . . ?
C42 C43 C44 C45 1.5(12) . . . . ?
C43 C44 C45 C46 -1.8(13) . . . . ?
C44 C45 C46 C41 0.5(13) . . . . ?
C46 C41 C42 C43 -1.3(11) . . . . ?
C51 P4 C31 C32 -132.9(6) . . . . ?
C51 P4 C31 C36 53.3(6) . . . . ?
C51 P4 C41 C42 153.9(6) . . . . ?
C51 P4 C41 C46 -33.2(7) . . . . ?
C51 C52 C53 C54 0.4(12) . . . . ?
C52 C51 C56 C55 -2.1(11) . . . . ?
C52 C53 C54 C55 -1.4(12) . . . . ?
C53 C54 C55 C56 0.6(12) . . . . ?
C54 C55 C56 C51 1.2(12) . . . . ?
C56 C51 C52 C53 1.3(12) . . . . ?

####################################################################### 
# 
# 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_win51cult
_database_code_depnum_ccdc_archive 'CCDC 1010169'
_audit_update_record             
;
2014-06-25 deposited with the CCDC.
2015-02-03 downloaded from the CCDC.
;
_audit_creation_date             2014-02-06
_audit_creation_method           
;
  Olex2 1.2-beta
  (compiled May  9 2012 12:37:22, GUI svn.r4230)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C78 H112 Cl2 Co2 N2 O26 P8 Re2 Rh2, 2(C H2 Cl2)'
_chemical_formula_sum            'C80 H116 Cl6 Co2 N2 O26 P8 Re2 Rh2'
_chemical_formula_weight         2678.29
_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 0.0181 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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   12.4445(9)
_cell_length_b                   12.5644(8)
_cell_length_c                   17.9581(11)
_cell_angle_alpha                81.475(5)
_cell_angle_beta                 86.215(5)
_cell_angle_gamma                64.836(7)
_cell_volume                     2513.3(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7899
_cell_measurement_temperature    99.9(3)
_cell_measurement_theta_max      74.2930
_cell_measurement_theta_min      4.6060
_exptl_absorpt_coefficient_mu    12.963
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1334
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14070
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.99
_diffrn_reflns_theta_min         4.36
_diffrn_ambient_temperature      99.9(3)
_diffrn_detector_area_resol_mean 10.3587
_diffrn_measured_fraction_theta_full 0.9861
_diffrn_measured_fraction_theta_max 0.5243
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -70.00   32.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5703   57.0000 -120.0000 102

#__ type_ start__ end____ width___ exp.time_
  2 omega  -69.00   32.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5703   57.0000  120.0000 101

#__ type_ start__ end____ width___ exp.time_
  3 omega  -69.00   33.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5703   77.0000  -30.0000 102

#__ type_ start__ end____ width___ exp.time_
  4 omega   33.00   90.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000   30.0000 57

#__ type_ start__ end____ width___ exp.time_
  5 omega   80.00  178.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   30.0000 -150.0000 98

#__ type_ start__ end____ width___ exp.time_
  6 omega   38.00   98.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000  -30.0000 60

#__ type_ start__ end____ width___ exp.time_
  7 omega   40.00  115.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -111.0000   30.0000 75

#__ type_ start__ end____ width___ exp.time_
  8 omega   80.00  178.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   30.0000  -60.0000 98

#__ type_ start__ end____ width___ exp.time_
  9 omega   26.00  108.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000  -90.0000 82

#__ type_ start__ end____ width___ exp.time_
 10 omega   49.00   89.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000  -90.0000 40

#__ type_ start__ end____ width___ exp.time_
 11 omega   42.00   98.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000 -120.0000 56

#__ type_ start__ end____ width___ exp.time_
 12 omega   37.00  139.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -61.0000  120.0000 102

#__ type_ start__ end____ width___ exp.time_
 13 omega   43.00  108.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000  120.0000 65
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1027024000
_diffrn_orient_matrix_UB_12      0.0071958000
_diffrn_orient_matrix_UB_13      -0.0469402000
_diffrn_orient_matrix_UB_21      0.0713560000
_diffrn_orient_matrix_UB_22      0.0059443000
_diffrn_orient_matrix_UB_23      -0.0727037000
_diffrn_orient_matrix_UB_31      0.0553819000
_diffrn_orient_matrix_UB_32      -0.1363573000
_diffrn_orient_matrix_UB_33      0.0059225000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_voltage           50
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                8128
_reflns_number_total             8876
_reflns_odcompleteness_completeness 98.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         3.088
_refine_diff_density_min         -2.055
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         8876
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0546
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0347P)²+41.9336P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1256
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.61431(3) 0.37217(3) 0.241612(17) 0.01419(10) Uani 1 1 d . . .
Rh1 Rh 0.52202(5) 0.47380(5) 0.43665(3) 0.02075(14) Uani 1 1 d . . .
Co1 Co 0.96383(10) 0.16998(11) 0.18698(8) 0.0230(3) Uani 1 1 d . . .
Cl1 Cl 0.52113(15) 0.53808(15) 0.14829(10) 0.0213(3) Uani 1 1 d . . .
P1 P 0.44533(15) 0.33109(16) 0.23704(10) 0.0170(4) Uani 1 1 d . . .
P2 P 0.81456(16) 0.20145(16) 0.11775(10) 0.0183(4) Uani 1 1 d . . .
P3 P 0.89150(16) 0.35410(18) 0.20194(12) 0.0235(4) Uani 1 1 d . . .
P4 P 0.87162(17) 0.13570(17) 0.28753(11) 0.0224(4) Uani 1 1 d . . .
O1 O 0.9676(5) 0.3685(5) 0.2652(4) 0.0308(13) Uani 1 1 d . . .
O2 O 0.9157(5) 0.4363(5) 0.1322(4) 0.0309(13) Uani 1 1 d . . .
O3 O 0.8350(5) 0.2640(5) 0.0376(3) 0.0278(12) Uani 1 1 d . . .
O4 O 0.8218(5) 0.0795(5) 0.0957(3) 0.0274(12) Uani 1 1 d . . .
O5 O 0.8956(5) -0.0016(5) 0.2984(3) 0.0281(12) Uani 1 1 d . . .
O6 O 0.9330(5) 0.1397(5) 0.3626(3) 0.0315(13) Uani 1 1 d . . .
O7 O 0.7612(4) 0.4147(4) 0.2225(3) 0.0208(11) Uani 1 1 d . . .
O8 O 0.6907(4) 0.2712(5) 0.1461(3) 0.0192(10) Uani 1 1 d . . .
O9 O 0.7391(4) 0.2061(5) 0.2950(3) 0.0226(11) Uani 1 1 d . . .
O11 O 0.4262(5) 0.6487(5) 0.3973(3) 0.0267(12) Uani 1 1 d U . .
O12 O 0.3871(5) 0.6987(5) 0.5146(3) 0.0289(12) Uani 1 1 d U . .
O13 O 0.6705(5) 0.5031(5) 0.4399(3) 0.0259(12) Uani 1 1 d . . .
O14 O 0.6292(5) 0.5512(5) 0.5577(3) 0.0244(11) Uani 1 1 d . . .
N1 N 0.5601(5) 0.4280(5) 0.3238(3) 0.0191(13) Uani 1 1 d . . .
C1 C 1.0771(7) 0.0600(8) 0.1128(5) 0.0299(18) Uani 1 1 d . . .
H1 H 1.0527 0.0346 0.0723 0.036 Uiso 1 1 calc R . .
C2 C 1.0982(8) -0.0002(8) 0.1863(6) 0.040(2) Uani 1 1 d . . .
H2 H 1.0901 -0.0710 0.2054 0.048 Uiso 1 1 calc R . .
C3 C 1.1356(8) 0.0703(14) 0.2270(7) 0.067(4) Uani 1 1 d . . .
H3 H 1.1580 0.0536 0.2785 0.081 Uiso 1 1 calc R . .
C4 C 1.1324(9) 0.1674(12) 0.1761(9) 0.065(4) Uani 1 1 d . . .
H4 H 1.1521 0.2285 0.1873 0.078 Uiso 1 1 calc R . .
C5 C 1.0963(9) 0.1601(9) 0.1074(8) 0.053(3) Uani 1 1 d . . .
H5 H 1.0862 0.2155 0.0634 0.063 Uiso 1 1 calc R . .
C11 C 0.9222(7) 0.4830(8) 0.2933(6) 0.033(2) Uani 1 1 d . . .
H11A H 0.8450 0.4994 0.3192 0.039 Uiso 1 1 calc R . .
H11B H 0.9105 0.5473 0.2512 0.039 Uiso 1 1 calc R . .
C12 C 1.0133(7) 0.4757(8) 0.3477(5) 0.032(2) Uani 1 1 d . . .
H12A H 1.0895 0.4575 0.3217 0.049 Uiso 1 1 calc R . .
H12B H 1.0225 0.4129 0.3897 0.049 Uiso 1 1 calc R . .
H12C H 0.9869 0.5518 0.3671 0.049 Uiso 1 1 calc R . .
C13 C 0.8321(8) 0.5020(9) 0.0717(6) 0.046(3) Uani 1 1 d D . .
H13A H 0.7505 0.5207 0.0909 0.055 Uiso 1 1 calc R . .
H13B H 0.8470 0.4517 0.0313 0.055 Uiso 1 1 calc R . .
C14 C 0.8406(13) 0.6125(14) 0.0400(11) 0.108(7) Uani 1 1 d D . .
H14A H 0.7861 0.6510 -0.0026 0.161 Uiso 1 1 calc R . .
H14B H 0.9221 0.5949 0.0229 0.161 Uiso 1 1 calc R . .
H14C H 0.8192 0.6656 0.0787 0.161 Uiso 1 1 calc R . .
C15 C 0.7387(8) 0.3143(8) -0.0187(5) 0.033(2) Uani 1 1 d . . .
H15A H 0.7409 0.3858 -0.0491 0.040 Uiso 1 1 calc R . .
H15B H 0.6609 0.3380 0.0073 0.040 Uiso 1 1 calc R . .
C16 C 0.7530(12) 0.2244(11) -0.0689(5) 0.062(4) Uani 1 1 d . . .
H16A H 0.6952 0.2614 -0.1099 0.093 Uiso 1 1 calc R . .
H16B H 0.7398 0.1587 -0.0398 0.093 Uiso 1 1 calc R . .
H16C H 0.8336 0.1943 -0.0900 0.093 Uiso 1 1 calc R . .
C17 C 0.7567(12) 0.0194(10) 0.1358(6) 0.051(3) Uani 1 1 d . . .
H17A H 0.6713 0.0736 0.1367 0.061 Uiso 1 1 calc R . .
H17B H 0.7852 -0.0081 0.1884 0.061 Uiso 1 1 calc R . .
C18 C 0.7747(11) -0.0846(9) 0.0970(7) 0.051(3) Uani 1 1 d . . .
H18A H 0.7420 -0.0563 0.0460 0.077 Uiso 1 1 calc R . .
H18B H 0.7341 -0.1298 0.1254 0.077 Uiso 1 1 calc R . .
H18C H 0.8598 -0.1358 0.0942 0.077 Uiso 1 1 calc R . .
C19 C 0.8333(8) -0.0434(8) 0.3590(5) 0.036(2) Uani 1 1 d . . .
H19A H 0.7470 -0.0063 0.3488 0.043 Uiso 1 1 calc R . .
H19B H 0.8464 -0.0218 0.4074 0.043 Uiso 1 1 calc R . .
C20 C 0.8808(8) -0.1752(8) 0.3633(5) 0.035(2) Uani 1 1 d . . .
H20A H 0.8630 -0.1954 0.3163 0.053 Uiso 1 1 calc R . .
H20B H 0.8435 -0.2059 0.4056 0.053 Uiso 1 1 calc R . .
H20C H 0.9669 -0.2107 0.3706 0.053 Uiso 1 1 calc R . .
C21 C 0.8696(9) 0.2313(8) 0.4103(5) 0.040(2) Uani 1 1 d . . .
H21A H 0.7889 0.2359 0.4214 0.048 Uiso 1 1 calc R . .
H21B H 0.8622 0.3093 0.3843 0.048 Uiso 1 1 calc R . .
C22 C 0.9371(9) 0.2010(9) 0.4813(5) 0.040(2) Uani 1 1 d . . .
H22A H 1.0140 0.2041 0.4703 0.061 Uiso 1 1 calc R . .
H22B H 0.9499 0.1208 0.5044 0.061 Uiso 1 1 calc R . .
H22C H 0.8920 0.2580 0.5160 0.061 Uiso 1 1 calc R . .
C31 C 0.4458(7) 0.2564(7) 0.1563(4) 0.0224(16) Uani 1 1 d . . .
C32 C 0.4564(7) 0.3112(8) 0.0844(5) 0.0281(18) Uani 1 1 d . . .
H32 H 0.4622 0.3849 0.0788 0.034 Uiso 1 1 calc R . .
C33 C 0.4584(8) 0.2598(8) 0.0215(5) 0.034(2) Uani 1 1 d . . .
H33 H 0.4668 0.2974 -0.0271 0.041 Uiso 1 1 calc R . .
C34 C 0.4479(9) 0.1525(9) 0.0292(5) 0.037(2) Uani 1 1 d . . .
H34 H 0.4488 0.1171 -0.0142 0.044 Uiso 1 1 calc R . .
C35 C 0.4364(9) 0.0978(9) 0.1001(5) 0.037(2) Uani 1 1 d . . .
H35 H 0.4290 0.0248 0.1053 0.045 Uiso 1 1 calc R . .
C36 C 0.4355(7) 0.1499(8) 0.1649(5) 0.0274(17) Uani 1 1 d . . .
H36 H 0.4280 0.1123 0.2136 0.033 Uiso 1 1 calc R . .
C41 C 0.4102(7) 0.2471(7) 0.3197(4) 0.0217(15) Uani 1 1 d . . .
C42 C 0.3030(8) 0.2355(7) 0.3233(5) 0.0287(18) Uani 1 1 d . . .
H42 H 0.2494 0.2683 0.2821 0.034 Uiso 1 1 calc R . .
C43 C 0.2758(9) 0.1758(8) 0.3875(5) 0.037(2) Uani 1 1 d . . .
H43 H 0.2042 0.1657 0.3898 0.044 Uiso 1 1 calc R . .
C44 C 0.3515(10) 0.1311(8) 0.4480(6) 0.041(2) Uani 1 1 d . . .
H44 H 0.3316 0.0914 0.4922 0.049 Uiso 1 1 calc R . .
C45 C 0.4558(9) 0.1438(8) 0.4445(5) 0.036(2) Uani 1 1 d . . .
H45 H 0.5073 0.1138 0.4868 0.044 Uiso 1 1 calc R . .
C46 C 0.4872(8) 0.1996(7) 0.3803(5) 0.0281(17) Uani 1 1 d . . .
H46 H 0.5611 0.2055 0.3778 0.034 Uiso 1 1 calc R . .
C51 C 0.3040(6) 0.4660(7) 0.2246(4) 0.0216(16) Uani 1 1 d . . .
C52 C 0.2857(7) 0.5582(7) 0.2661(5) 0.0270(17) Uani 1 1 d . . .
H52 H 0.3464 0.5519 0.2982 0.032 Uiso 1 1 calc R . .
C53 C 0.1791(8) 0.6586(8) 0.2604(6) 0.036(2) Uani 1 1 d . . .
H53 H 0.1667 0.7204 0.2892 0.043 Uiso 1 1 calc R . .
C54 C 0.0905(7) 0.6699(8) 0.2131(6) 0.041(2) Uani 1 1 d . . .
H54 H 0.0183 0.7398 0.2085 0.049 Uiso 1 1 calc R . .
C55 C 0.1079(8) 0.5792(9) 0.1730(6) 0.039(2) Uani 1 1 d . . .
H55 H 0.0464 0.5860 0.1414 0.047 Uiso 1 1 calc R . .
C56 C 0.2141(7) 0.4773(8) 0.1776(5) 0.0301(18) Uani 1 1 d . . .
H56 H 0.2252 0.4158 0.1489 0.036 Uiso 1 1 calc R . .
C61 C 0.3803(8) 0.7222(7) 0.4442(4) 0.0261(17) Uani 1 1 d U . .
C62 C 0.3128(10) 0.8502(8) 0.4120(5) 0.043(2) Uani 1 1 d U . .
H62A H 0.3687 0.8819 0.3890 0.064 Uiso 1 1 calc R . .
H62B H 0.2685 0.8961 0.4523 0.064 Uiso 1 1 calc R . .
H62C H 0.2573 0.8560 0.3736 0.064 Uiso 1 1 calc R . .
C63 C 0.6908(8) 0.5360(7) 0.4980(5) 0.0282(18) Uani 1 1 d . . .
C64 C 0.7976(8) 0.5618(8) 0.4971(5) 0.0331(19) Uani 1 1 d . . .
H64A H 0.8693 0.4870 0.5034 0.050 Uiso 1 1 calc R . .
H64B H 0.7919 0.6071 0.5383 0.050 Uiso 1 1 calc R . .
H64C H 0.8017 0.6081 0.4489 0.050 Uiso 1 1 calc R . .
C1S C 0.5657(9) 0.7151(9) 0.2560(6) 0.038(2) Uani 1 1 d . . .
H1SA H 0.5454 0.6620 0.2949 0.046 Uiso 1 1 calc R . .
H1SB H 0.6152 0.6669 0.2173 0.046 Uiso 1 1 calc R . .
Cl1S Cl 0.6471(3) 0.7758(3) 0.2974(2) 0.0746(10) Uani 1 1 d . . .
Cl2S Cl 0.4335(3) 0.8271(2) 0.21384(17) 0.0566(7) 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
Re1 Cl1 2.3799(17) . ?
Re1 P1 2.3779(17) . ?
Re1 O7 2.106(5) . ?
Re1 O8 2.204(5) . ?
Re1 O9 2.129(5) . ?
Re1 N1 1.703(6) . ?
Rh1 Rh1 2.4255(10) 2_666 ?
Rh1 O11 2.043(5) . ?
Rh1 O12 2.056(5) 2_666 ?
Rh1 O13 2.037(6) . ?
Rh1 O14 2.029(6) 2_666 ?
Rh1 N1 2.156(6) . ?
Co1 P2 2.165(2) . ?
Co1 P3 2.148(2) . ?
Co1 P4 2.163(2) . ?
Co1 C1 2.077(8) . ?
Co1 C2 2.081(9) . ?
Co1 C3 2.077(9) . ?
Co1 C4 2.081(10) . ?
Co1 C5 2.083(10) . ?
P1 C31 1.838(8) . ?
P1 C41 1.831(7) . ?
P1 C51 1.849(8) . ?
P2 O3 1.594(5) . ?
P2 O4 1.604(6) . ?
P2 O8 1.511(5) . ?
P3 O1 1.603(6) . ?
P3 O2 1.600(6) . ?
P3 O7 1.517(5) . ?
P4 O5 1.604(6) . ?
P4 O6 1.610(6) . ?
P4 O9 1.512(5) . ?
O1 C11 1.459(10) . ?
O2 C13 1.448(12) . ?
O3 C15 1.477(10) . ?
O4 C17 1.424(11) . ?
O5 C19 1.459(11) . ?
O6 C21 1.453(10) . ?
O11 C61 1.267(9) . ?
O12 Rh1 2.056(6) 2_666 ?
O12 C61 1.255(10) . ?
O13 C63 1.256(10) . ?
O14 Rh1 2.029(6) 2_666 ?
O14 C63 1.266(10) . ?
C1 C2 1.402(13) . ?
C1 C5 1.367(14) . ?
C2 C3 1.457(17) . ?
C3 C4 1.40(2) . ?
C4 C5 1.367(19) . ?
C11 C12 1.510(11) . ?
C13 C14 1.464(12) . ?
C15 C16 1.493(14) . ?
C17 C18 1.498(13) . ?
C19 C20 1.495(12) . ?
C21 C22 1.484(12) . ?
C31 C32 1.397(11) . ?
C31 C36 1.383(11) . ?
C32 C33 1.375(12) . ?
C33 C34 1.394(13) . ?
C34 C35 1.385(13) . ?
C35 C36 1.415(12) . ?
C41 C42 1.399(11) . ?
C41 C46 1.384(12) . ?
C42 C43 1.384(12) . ?
C43 C44 1.373(15) . ?
C44 C45 1.370(14) . ?
C45 C46 1.381(12) . ?
C51 C52 1.399(12) . ?
C51 C56 1.392(11) . ?
C52 C53 1.385(12) . ?
C53 C54 1.382(14) . ?
C54 C55 1.370(15) . ?
C55 C56 1.391(13) . ?
C61 C62 1.505(12) . ?
C63 C64 1.494(12) . ?
C1S Cl1S 1.757(9) . ?
C1S Cl2S 1.772(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
P1 Re1 Cl1 87.64(6) . . ?
O7 Re1 Cl1 84.16(15) . . ?
O7 Re1 P1 168.78(15) . . ?
O7 Re1 O8 82.87(19) . . ?
O7 Re1 O9 85.0(2) . . ?
O8 Re1 Cl1 85.56(14) . . ?
O8 Re1 P1 88.88(13) . . ?
O9 Re1 Cl1 160.71(14) . . ?
O9 Re1 P1 100.62(15) . . ?
O9 Re1 O8 77.28(19) . . ?
N1 Re1 Cl1 103.3(2) . . ?
N1 Re1 P1 88.1(2) . . ?
N1 Re1 O7 101.2(3) . . ?
N1 Re1 O8 170.5(2) . . ?
N1 Re1 O9 94.5(2) . . ?
O11 Rh1 Rh1 88.07(15) . 2_666 ?
O11 Rh1 O12 175.0(2) . 2_666 ?
O11 Rh1 N1 91.6(2) . . ?
O12 Rh1 Rh1 87.02(16) 2_666 2_666 ?
O12 Rh1 N1 93.3(2) 2_666 . ?
O13 Rh1 Rh1 87.71(15) . 2_666 ?
O13 Rh1 O11 90.1(2) . . ?
O13 Rh1 O12 90.6(2) . 2_666 ?
O13 Rh1 N1 92.5(2) . . ?
O14 Rh1 Rh1 87.45(15) 2_666 2_666 ?
O14 Rh1 O11 89.6(2) 2_666 . ?
O14 Rh1 O12 89.3(2) 2_666 2_666 ?
O14 Rh1 O13 175.2(2) 2_666 . ?
O14 Rh1 N1 92.3(2) 2_666 . ?
N1 Rh1 Rh1 179.65(18) . 2_666 ?
P3 Co1 P2 91.18(9) . . ?
P3 Co1 P4 89.60(9) . . ?
P4 Co1 P2 90.96(8) . . ?
C1 Co1 P2 89.4(3) . . ?
C1 Co1 P3 138.0(3) . . ?
C1 Co1 P4 132.4(3) . . ?
C1 Co1 C2 39.4(4) . . ?
C1 Co1 C4 64.6(4) . . ?
C1 Co1 C5 38.4(4) . . ?
C2 Co1 P2 112.3(3) . . ?
C2 Co1 P3 154.9(3) . . ?
C2 Co1 P4 98.4(3) . . ?
C2 Co1 C5 66.3(4) . . ?
C3 Co1 P2 152.9(4) . . ?
C3 Co1 P3 114.5(4) . . ?
C3 Co1 P4 97.4(4) . . ?
C3 Co1 C1 66.0(4) . . ?
C3 Co1 C2 41.0(5) . . ?
C3 Co1 C4 39.4(6) . . ?
C3 Co1 C5 65.6(5) . . ?
C4 Co1 P2 139.8(5) . . ?
C4 Co1 P3 89.5(3) . . ?
C4 Co1 P4 129.2(5) . . ?
C4 Co1 C2 67.0(5) . . ?
C4 Co1 C5 38.3(5) . . ?
C5 Co1 P2 102.6(4) . . ?
C5 Co1 P3 101.1(3) . . ?
C5 Co1 P4 162.4(4) . . ?
C31 P1 Re1 113.6(2) . . ?
C31 P1 C51 102.5(4) . . ?
C41 P1 Re1 118.5(3) . . ?
C41 P1 C31 106.1(4) . . ?
C41 P1 C51 100.8(3) . . ?
C51 P1 Re1 113.4(2) . . ?
O3 P2 Co1 106.5(2) . . ?
O3 P2 O4 100.8(3) . . ?
O4 P2 Co1 111.0(2) . . ?
O8 P2 Co1 118.4(2) . . ?
O8 P2 O3 110.2(3) . . ?
O8 P2 O4 108.5(3) . . ?
O1 P3 Co1 108.3(2) . . ?
O2 P3 Co1 113.6(2) . . ?
O2 P3 O1 99.6(3) . . ?
O7 P3 Co1 118.2(2) . . ?
O7 P3 O1 108.1(3) . . ?
O7 P3 O2 107.4(3) . . ?
O5 P4 Co1 108.2(2) . . ?
O5 P4 O6 100.2(3) . . ?
O6 P4 Co1 111.7(3) . . ?
O9 P4 Co1 120.2(2) . . ?
O9 P4 O5 106.8(3) . . ?
O9 P4 O6 107.8(3) . . ?
C11 O1 P3 117.5(5) . . ?
C13 O2 P3 124.0(5) . . ?
C15 O3 P2 119.5(5) . . ?
C17 O4 P2 121.8(6) . . ?
C19 O5 P4 118.2(5) . . ?
C21 O6 P4 120.2(5) . . ?
P3 O7 Re1 138.4(3) . . ?
P2 O8 Re1 135.5(3) . . ?
P4 O9 Re1 134.1(3) . . ?
C61 O11 Rh1 118.9(5) . . ?
C61 O12 Rh1 119.7(5) . 2_666 ?
C63 O13 Rh1 118.8(5) . . ?
C63 O14 Rh1 119.3(5) . 2_666 ?
Re1 N1 Rh1 169.4(4) . . ?
C2 C1 Co1 70.5(5) . . ?
C5 C1 Co1 71.1(5) . . ?
C5 C1 C2 110.6(10) . . ?
C1 C2 Co1 70.1(5) . . ?
C1 C2 C3 104.6(10) . . ?
C3 C2 Co1 69.3(5) . . ?
C2 C3 Co1 69.7(5) . . ?
C4 C3 Co1 70.5(6) . . ?
C4 C3 C2 107.1(10) . . ?
C3 C4 Co1 70.2(6) . . ?
C5 C4 Co1 70.9(6) . . ?
C5 C4 C3 109.0(10) . . ?
C1 C5 Co1 70.6(5) . . ?
C1 C5 C4 108.7(11) . . ?
C4 C5 Co1 70.7(7) . . ?
O1 C11 C12 106.8(7) . . ?
O2 C13 C14 112.6(9) . . ?
O3 C15 C16 109.9(7) . . ?
O4 C17 C18 108.2(9) . . ?
O5 C19 C20 108.0(7) . . ?
O6 C21 C22 108.4(7) . . ?
C32 C31 P1 117.8(6) . . ?
C36 C31 P1 122.3(6) . . ?
C36 C31 C32 119.9(7) . . ?
C33 C32 C31 120.9(8) . . ?
C32 C33 C34 119.9(8) . . ?
C35 C34 C33 119.9(8) . . ?
C34 C35 C36 120.3(8) . . ?
C31 C36 C35 119.1(8) . . ?
C42 C41 P1 120.0(6) . . ?
C46 C41 P1 120.0(6) . . ?
C46 C41 C42 119.9(7) . . ?
C43 C42 C41 119.2(9) . . ?
C44 C43 C42 120.6(9) . . ?
C45 C44 C43 119.9(8) . . ?
C44 C45 C46 120.8(9) . . ?
C45 C46 C41 119.5(8) . . ?
C52 C51 P1 118.5(6) . . ?
C56 C51 P1 122.5(6) . . ?
C56 C51 C52 119.0(7) . . ?
C53 C52 C51 120.0(8) . . ?
C54 C53 C52 120.7(9) . . ?
C55 C54 C53 119.3(8) . . ?
C54 C55 C56 121.2(8) . . ?
C55 C56 C51 119.7(9) . . ?
O11 C61 C62 116.6(7) . . ?
O12 C61 O11 126.3(7) . . ?
O12 C61 C62 117.1(7) . . ?
O13 C63 O14 126.7(8) . . ?
O13 C63 C64 117.3(7) . . ?
O14 C63 C64 116.0(7) . . ?
Cl1S C1S Cl2S 111.5(5) . . ?

####################################################################### 
# 
# 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_vin42
_database_code_depnum_ccdc_archive 'CCDC 1035538'
_audit_update_record             
;
2014-11-23 deposited with the CCDC.
2015-02-03 downloaded from the CCDC.
;
_audit_creation_date             2011-02-16
_audit_creation_method           
;
  Olex2 1.1-beta
  (compiled 2011.02.12 svn.r1656, GUI svn.r3487)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C25 H47 Cl3 Co Ir N O9 P3 Ru, C4 H8 O'
_chemical_formula_sum            'C29 H55 Cl3 Co Ir N O10 P3 Ru'
_chemical_formula_weight         1129.20
_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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1


_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   9.2573(17)
_cell_length_b                   12.638(2)
_cell_length_c                   17.985(3)
_cell_angle_alpha                85.953(2)
_cell_angle_beta                 75.562(2)
_cell_angle_gamma                75.848(2)
_cell_volume                     1975.7(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2949
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    4.528
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS-2004/1 (Bruker,2004) was used for absorption correction.
 R(int) was 0.0620 before and 0.0325 after correction.
 The Ratio of minimum to maximum transmission is 0.856276.
 The λ/2 correction factor is 0.0015
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.898
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 The data collection nominally covered a full sphere of reciprocal space by
 a combination of 5 sets of ω scans each set at different φ and/or
 2θ angles and each scan (10.00 s exposure) covering -0.300\ degrees in ω.
 The crystal to detector distance was 6.0 cm.
;
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.0944
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21648
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.02
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_target            MO
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6915
_reflns_number_total             8404
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v7.34A (Bruker, 200?)'
_computing_data_collection       'SMART v5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT v7.34A (Bruker, 200?)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         1.603
_refine_diff_density_min         -2.839
_refine_diff_density_rms         0.213
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         8404
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0583
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0516P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1154
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.65577(3) 0.78007(2) 0.490199(17) 0.00898(9) Uani 1 1 d . A .
Ru1 Ru 0.57796(7) 0.70824(5) 0.68434(3) 0.01026(14) Uani 1 1 d . A .
Co1 Co 0.86742(12) 0.60774(8) 0.82001(6) 0.0140(2) Uani 1 1 d . . .
Cl1 Cl 0.4124(2) 0.60124(15) 0.67149(11) 0.0158(4) Uani 1 1 d . . .
Cl2 Cl 0.3723(2) 0.85973(15) 0.71586(11) 0.0153(4) Uani 1 1 d . . .
Cl3 Cl 0.9041(2) 0.80200(16) 0.47617(11) 0.0182(4) Uani 1 1 d . . .
P1 P 0.8130(2) 0.77033(17) 0.77215(12) 0.0156(5) Uani 1 1 d . . .
P2 P 0.8829(2) 0.53551(16) 0.71258(12) 0.0125(4) Uani 1 1 d . A .
P3 P 0.6262(2) 0.61123(16) 0.85409(12) 0.0142(4) Uani 1 1 d . A .
O1 O 0.7225(7) 0.8485(5) 0.8431(3) 0.0254(14) Uani 1 1 d . . .
O2 O 0.9590(7) 0.8194(5) 0.7398(3) 0.0248(14) Uani 1 1 d . . .
O3 O 1.0342(6) 0.5556(4) 0.6540(3) 0.0144(12) Uani 1 1 d . . .
O4 O 0.9149(6) 0.4056(4) 0.7194(3) 0.0150(12) Uani 1 1 d . . .
O5 O 0.6061(6) 0.4889(4) 0.8662(3) 0.0194(13) Uani 1 1 d . . .
O6 O 0.5468(6) 0.6592(5) 0.9381(3) 0.0230(14) Uani 1 1 d . . .
O7 O 0.7237(6) 0.7931(4) 0.7098(3) 0.0149(12) Uani 1 1 d . . .
O8 O 0.7492(6) 0.5684(4) 0.6747(3) 0.0113(11) Uani 1 1 d . . .
O9 O 0.5265(6) 0.6713(4) 0.8020(3) 0.0145(12) Uani 1 1 d . . .
N1 N 0.6238(7) 0.7422(5) 0.5899(4) 0.0144(14) Uani 1 1 d . . .
C1 C 0.9025(19) 0.6016(14) 0.9303(9) 0.013(4) Uiso 0.50 1 d PD A 1
H1 H 0.8217 0.6313 0.9770 0.015 Uiso 0.50 1 calc PR A 1
C1A C 0.891(2) 0.5623(15) 0.9306(10) 0.018(4) Uiso 0.50 1 d PD A 2
H1A H 0.8070 0.5581 0.9774 0.022 Uiso 0.50 1 calc PR A 2
C2 C 0.997(2) 0.6613(15) 0.8817(11) 0.021(5) Uiso 0.50 1 d PD A 1
H2 H 1.0035 0.7378 0.8880 0.025 Uiso 0.50 1 calc PR A 1
C2A C 0.9581(19) 0.6541(14) 0.9044(10) 0.012(4) Uiso 0.50 1 d PD A 2
H2A H 0.9234 0.7272 0.9295 0.014 Uiso 0.50 1 calc PR A 2
C3 C 1.090(2) 0.5856(16) 0.8269(10) 0.020(4) Uiso 0.50 1 d PD A 1
H3 H 1.1742 0.6019 0.7839 0.023 Uiso 0.50 1 calc PR A 1
C3A C 1.0783(19) 0.6269(14) 0.8361(9) 0.012(4) Uiso 0.50 1 d PD A 2
H3A H 1.1428 0.6756 0.8060 0.015 Uiso 0.50 1 calc PR A 2
C4 C 1.049(2) 0.4858(14) 0.8375(11) 0.024(4) Uiso 0.50 1 d PD A 1
H4 H 1.1001 0.4185 0.8063 0.029 Uiso 0.50 1 calc PR A 1
C4A C 1.0902(18) 0.5153(14) 0.8210(9) 0.010(3) Uiso 0.50 1 d PD A 2
H4A H 1.1642 0.4719 0.7771 0.012 Uiso 0.50 1 calc PR A 2
C5 C 0.933(2) 0.4963(15) 0.9036(11) 0.020(4) Uiso 0.50 1 d PD A 1
H5 H 0.8802 0.4380 0.9281 0.024 Uiso 0.50 1 calc PR A 1
C5A C 0.977(2) 0.4763(14) 0.8783(11) 0.021(4) Uiso 0.50 1 d PD A 2
H5A H 0.9599 0.4008 0.8812 0.025 Uiso 0.50 1 calc PR A 2
C11 C 0.6636(14) 0.9636(8) 0.8260(6) 0.045(3) Uani 1 1 d . . .
H11A H 0.7420 0.9899 0.7859 0.053 Uiso 1 1 calc R . .
H11B H 0.5711 0.9717 0.8059 0.053 Uiso 1 1 calc R . .
C12 C 0.6256(16) 1.0283(8) 0.8936(7) 0.062(4) Uani 1 1 d . . .
H12A H 0.5436 1.0051 0.9322 0.093 Uiso 1 1 calc R . .
H12B H 0.5907 1.1054 0.8805 0.093 Uiso 1 1 calc R . .
H12C H 0.7164 1.0186 0.9143 0.093 Uiso 1 1 calc R . .
C13 C 1.0319(10) 0.8230(7) 0.6585(5) 0.023(2) Uani 1 1 d . . .
H13A H 0.9846 0.7838 0.6290 0.028 Uiso 1 1 calc R . .
H13B H 1.1425 0.7873 0.6495 0.028 Uiso 1 1 calc R . .
C14 C 1.0115(11) 0.9399(7) 0.6331(5) 0.029(2) Uani 1 1 d . . .
H14A H 0.9019 0.9752 0.6436 0.044 Uiso 1 1 calc R . .
H14B H 1.0572 0.9437 0.5779 0.044 Uiso 1 1 calc R . .
H14C H 1.0623 0.9774 0.6611 0.044 Uiso 1 1 calc R . .
C15 C 1.0598(9) 0.5244(6) 0.5737(4) 0.0128(16) Uani 1 1 d . A .
H15A H 0.9714 0.5629 0.5528 0.015 Uiso 1 1 calc R . .
H15B H 1.0703 0.4448 0.5706 0.015 Uiso 1 1 calc R . .
C16 C 1.2041(8) 0.5547(6) 0.5277(4) 0.0152(17) Uani 1 1 d . . .
H16A H 1.1873 0.6343 0.5245 0.023 Uiso 1 1 calc R A .
H16B H 1.2309 0.5249 0.4759 0.023 Uiso 1 1 calc R . .
H16C H 1.2881 0.5246 0.5529 0.023 Uiso 1 1 calc R . .
C17 C 0.8156(10) 0.3463(7) 0.6966(5) 0.0204(19) Uani 1 1 d . A .
H17A H 0.8443 0.3370 0.6402 0.025 Uiso 1 1 calc R . .
H17B H 0.7071 0.3874 0.7118 0.025 Uiso 1 1 calc R . .
C18 C 0.8358(10) 0.2364(6) 0.7365(5) 0.0220(19) Uani 1 1 d . . .
H18A H 0.9435 0.1966 0.7211 0.033 Uiso 1 1 calc R A .
H18B H 0.7709 0.1946 0.7220 0.033 Uiso 1 1 calc R . .
H18C H 0.8062 0.2466 0.7922 0.033 Uiso 1 1 calc R . .
C19 C 0.4517(9) 0.4738(7) 0.8873(6) 0.027(2) Uani 1 1 d . A .
H19A H 0.3849 0.5310 0.8624 0.032 Uiso 1 1 calc R . .
H19B H 0.4116 0.4809 0.9436 0.032 Uiso 1 1 calc R . .
C20 C 0.4486(11) 0.3656(8) 0.8636(6) 0.033(2) Uani 1 1 d . . .
H20A H 0.4886 0.3587 0.8079 0.050 Uiso 1 1 calc R A .
H20B H 0.3427 0.3570 0.8776 0.050 Uiso 1 1 calc R . .
H20C H 0.5122 0.3091 0.8896 0.050 Uiso 1 1 calc R . .
C21 C 0.4349(10) 0.7646(7) 0.9531(5) 0.024(2) Uani 1 1 d . A .
H21A H 0.4260 0.8033 0.9041 0.028 Uiso 1 1 calc R . .
H21B H 0.4690 0.8107 0.9844 0.028 Uiso 1 1 calc R . .
C22 C 0.2821(10) 0.7437(7) 0.9955(5) 0.029(2) Uani 1 1 d . . .
H22A H 0.2434 0.7056 0.9618 0.044 Uiso 1 1 calc R A .
H22B H 0.2091 0.8134 1.0111 0.044 Uiso 1 1 calc R . .
H22C H 0.2943 0.6985 1.0411 0.044 Uiso 1 1 calc R . .
C31 C 0.4125(9) 0.8213(6) 0.5036(5) 0.0132(16) Uani 1 1 d . . .
H31 H 0.3538 0.8276 0.5585 0.016 Uiso 1 1 calc R A .
C32 C 0.4682(8) 0.7133(6) 0.4787(4) 0.0121(16) Uani 1 1 d . A .
H32 H 0.4414 0.6579 0.5189 0.015 Uiso 1 1 calc R . .
C33 C 0.4817(9) 0.6798(6) 0.3977(5) 0.0173(18) Uani 1 1 d . . .
H33A H 0.3993 0.7296 0.3775 0.021 Uiso 1 1 calc R A .
H33B H 0.4644 0.6053 0.3994 0.021 Uiso 1 1 calc R . .
C34 C 0.6376(10) 0.6809(7) 0.3411(5) 0.022(2) Uani 1 1 d . A .
H34A H 0.7086 0.6085 0.3424 0.027 Uiso 1 1 calc R . .
H34B H 0.6222 0.6935 0.2884 0.027 Uiso 1 1 calc R . .
C35 C 0.7105(10) 0.7673(7) 0.3594(5) 0.0194(19) Uani 1 1 d . . .
H35 H 0.8216 0.7578 0.3332 0.023 Uiso 1 1 calc R A .
C36 C 0.6324(9) 0.8738(6) 0.3766(4) 0.0156(17) Uani 1 1 d . A .
H36 H 0.6980 0.9277 0.3619 0.019 Uiso 1 1 calc R . .
C37 C 0.4668(10) 0.9197(7) 0.3753(5) 0.0218(19) Uani 1 1 d . . .
H37A H 0.4378 0.8762 0.3401 0.026 Uiso 1 1 calc R A .
H37B H 0.4538 0.9957 0.3554 0.026 Uiso 1 1 calc R . .
C38 C 0.3605(10) 0.9184(6) 0.4554(5) 0.0213(19) Uani 1 1 d . A .
H38A H 0.3534 0.9857 0.4824 0.026 Uiso 1 1 calc R . .
H38B H 0.2564 0.9191 0.4500 0.026 Uiso 1 1 calc R . .
O1S O 0.1979(10) 0.0184(8) 0.9445(5) 0.066(3) Uani 1 1 d . . .
C2S C 0.1912(17) 0.1306(13) 0.9266(8) 0.077(4) Uani 1 1 d . . .
H2SA H 0.2822 0.1520 0.9345 0.092 Uiso 1 1 calc R . .
H2SB H 0.0972 0.1778 0.9580 0.092 Uiso 1 1 calc R . .
C3S C 0.1888(17) 0.1365(12) 0.8415(7) 0.077(5) Uani 1 1 d . . .
H3SA H 0.1443 0.2116 0.8257 0.093 Uiso 1 1 calc R . .
H3SB H 0.2928 0.1102 0.8082 0.093 Uiso 1 1 calc R . .
C4S C 0.0861(17) 0.0602(12) 0.8403(7) 0.074(5) Uani 1 1 d . . .
H4SA H -0.0234 0.0993 0.8552 0.089 Uiso 1 1 calc R . .
H4SB H 0.1077 0.0297 0.7884 0.089 Uiso 1 1 calc R . .
C5S C 0.1219(15) -0.0269(11) 0.8962(7) 0.066(4) Uani 1 1 d . . .
H5SA H 0.0270 -0.0456 0.9274 0.080 Uiso 1 1 calc R . .
H5SB H 0.1908 -0.0933 0.8698 0.080 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 Cl3 2.3322(19) . ?
Ir1 N1 1.793(7) . ?
Ir1 C31 2.139(8) . ?
Ir1 C32 2.165(7) . ?
Ir1 C35 2.289(8) . ?
Ir1 C36 2.318(8) . ?
Ru1 Cl1 2.3378(19) . ?
Ru1 Cl2 2.3335(19) . ?
Ru1 O7 2.065(5) . ?
Ru1 O8 2.050(5) . ?
Ru1 O9 2.095(5) . ?
Ru1 N1 1.696(7) . ?
Co1 P2 2.153(2) . ?
Co1 P3 2.153(2) . ?
Co1 C1 2.081(16) . ?
Co1 C1A 2.080(17) . ?
Co1 C2 2.072(19) . ?
Co1 C2A 2.087(17) . ?
Co1 C3 2.046(18) . ?
Co1 C3A 2.116(16) . ?
Co1 C4 2.059(18) . ?
Co1 C4A 2.110(15) . ?
Co1 C5 2.086(18) . ?
Co1 C5A 2.085(18) . ?
P1 O1 1.596(6) . ?
P1 O2 1.586(6) . ?
P1 O7 1.524(5) . ?
P2 O3 1.593(5) . ?
P2 O4 1.597(5) . ?
P2 O8 1.516(5) . ?
P3 O5 1.596(6) . ?
P3 O6 1.596(6) . ?
P3 O9 1.515(5) . ?
O1 C11 1.463(11) . ?
O2 C13 1.451(10) . ?
O3 C15 1.471(8) . ?
O4 C17 1.464(9) . ?
O5 C19 1.441(9) . ?
O6 C21 1.468(9) . ?
C1 C2 1.395(15) . ?
C1 C5 1.385(15) . ?
C1A C2A 1.444(15) . ?
C1A C5A 1.431(15) . ?
C2 C3 1.392(16) . ?
C2A C3A 1.434(15) . ?
C3 C4 1.390(16) . ?
C3A C4A 1.428(14) . ?
C4 C5 1.381(16) . ?
C4A C5A 1.431(15) . ?
C11 C12 1.434(13) . ?
C13 C14 1.497(11) . ?
C15 C16 1.507(10) . ?
C17 C18 1.510(11) . ?
C19 C20 1.470(12) . ?
C21 C22 1.506(12) . ?
C31 C32 1.398(10) . ?
C31 C38 1.502(10) . ?
C32 C33 1.513(10) . ?
C33 C34 1.547(11) . ?
C34 C35 1.509(11) . ?
C35 C36 1.379(11) . ?
C36 C37 1.507(11) . ?
C37 C38 1.530(11) . ?
O1S C2S 1.422(15) . ?
O1S C5S 1.466(14) . ?
C2S C3S 1.532(17) . ?
C3S C4S 1.515(19) . ?
C4S C5S 1.472(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ir1 Cl3 96.4(2) . . ?
N1 Ir1 C31 88.4(3) . . ?
N1 Ir1 C32 90.7(3) . . ?
N1 Ir1 C35 161.0(3) . . ?
N1 Ir1 C36 162.0(3) . . ?
C31 Ir1 Cl3 159.7(2) . . ?
C31 Ir1 C32 37.9(3) . . ?
C31 Ir1 C35 94.4(3) . . ?
C31 Ir1 C36 78.2(3) . . ?
C32 Ir1 Cl3 160.6(2) . . ?
C32 Ir1 C35 80.2(3) . . ?
C32 Ir1 C36 86.1(3) . . ?
C35 Ir1 Cl3 87.5(2) . . ?
C35 Ir1 C36 34.8(3) . . ?
C36 Ir1 Cl3 92.3(2) . . ?
Cl2 Ru1 Cl1 90.86(7) . . ?
O7 Ru1 Cl1 172.41(16) . . ?
O7 Ru1 Cl2 90.55(15) . . ?
O7 Ru1 O9 85.4(2) . . ?
O8 Ru1 Cl1 88.11(15) . . ?
O8 Ru1 Cl2 170.90(15) . . ?
O8 Ru1 O7 89.3(2) . . ?
O8 Ru1 O9 85.6(2) . . ?
O9 Ru1 Cl1 87.31(15) . . ?
O9 Ru1 Cl2 85.27(15) . . ?
N1 Ru1 Cl1 95.2(2) . . ?
N1 Ru1 Cl2 94.3(2) . . ?
N1 Ru1 O7 92.1(3) . . ?
N1 Ru1 O8 94.8(2) . . ?
N1 Ru1 O9 177.5(2) . . ?
P2 Co1 P3 89.91(9) . . ?
C1 Co1 P2 153.0(5) . . ?
C1 Co1 P3 96.6(5) . . ?
C1 Co1 C1A 14.7(5) . . ?
C1 Co1 C2A 26.7(5) . . ?
C1 Co1 C3A 60.1(6) . . ?
C1 Co1 C4A 69.8(6) . . ?
C1 Co1 C5 38.8(4) . . ?
C1 Co1 C5A 50.9(6) . . ?
C1A Co1 P2 140.2(5) . . ?
C1A Co1 P3 90.8(5) . . ?
C1A Co1 C2A 40.6(4) . . ?
C1A Co1 C3A 68.6(6) . . ?
C1A Co1 C4A 67.8(6) . . ?
C1A Co1 C5 26.1(5) . . ?
C1A Co1 C5A 40.2(4) . . ?
C2 Co1 P2 142.5(5) . . ?
C2 Co1 P3 127.6(5) . . ?
C2 Co1 C1 39.2(4) . . ?
C2 Co1 C1A 52.0(6) . . ?
C2 Co1 C2A 13.6(5) . . ?
C2 Co1 C3A 27.8(5) . . ?
C2 Co1 C4A 60.0(6) . . ?
C2 Co1 C5 66.7(7) . . ?
C2 Co1 C5A 70.4(7) . . ?
C2A Co1 P2 154.2(4) . . ?
C2A Co1 P3 115.2(5) . . ?
C2A Co1 C3A 39.9(4) . . ?
C2A Co1 C4A 66.1(6) . . ?
C3 Co1 P2 104.7(5) . . ?
C3 Co1 P3 159.7(5) . . ?
C3 Co1 C1 64.0(7) . . ?
C3 Co1 C1A 68.9(7) . . ?
C3 Co1 C2 39.5(4) . . ?
C3 Co1 C2A 49.5(6) . . ?
C3 Co1 C3A 14.7(5) . . ?
C3 Co1 C4 39.6(4) . . ?
C3 Co1 C4A 25.0(5) . . ?
C3 Co1 C5 64.6(7) . . ?
C3 Co1 C5A 57.2(6) . . ?
C3A Co1 P2 114.8(5) . . ?
C3A Co1 P3 155.1(5) . . ?
C4 Co1 P2 90.0(5) . . ?
C4 Co1 P3 128.5(6) . . ?
C4 Co1 C1 65.5(7) . . ?
C4 Co1 C1A 59.4(6) . . ?
C4 Co1 C2 67.8(7) . . ?
C4 Co1 C2A 70.1(6) . . ?
C4 Co1 C3A 53.0(6) . . ?
C4 Co1 C4A 16.6(5) . . ?
C4 Co1 C5 38.9(4) . . ?
C4 Co1 C5A 24.7(5) . . ?
C4A Co1 P2 90.1(4) . . ?
C4A Co1 P3 145.2(5) . . ?
C4A Co1 C3A 39.5(4) . . ?
C5 Co1 P2 114.5(5) . . ?
C5 Co1 P3 96.7(5) . . ?
C5 Co1 C2A 59.3(6) . . ?
C5 Co1 C3A 71.3(6) . . ?
C5 Co1 C4A 52.3(6) . . ?
C5A Co1 P2 102.1(5) . . ?
C5A Co1 P3 106.5(5) . . ?
C5A Co1 C2A 66.4(7) . . ?
C5A Co1 C3A 67.1(7) . . ?
C5A Co1 C4A 39.9(4) . . ?
C5A Co1 C5 15.3(5) . . ?
O1 P1 Co1 106.1(2) . . ?
O2 P1 Co1 113.3(2) . . ?
O2 P1 O1 101.3(3) . . ?
O7 P1 Co1 120.2(2) . . ?
O7 P1 O1 109.0(3) . . ?
O7 P1 O2 105.2(3) . . ?
O3 P2 Co1 107.3(2) . . ?
O3 P2 O4 103.3(3) . . ?
O4 P2 Co1 111.5(2) . . ?
O8 P2 Co1 119.6(2) . . ?
O8 P2 O3 109.4(3) . . ?
O8 P2 O4 104.6(3) . . ?
O5 P3 Co1 108.8(2) . . ?
O6 P3 Co1 112.8(2) . . ?
O6 P3 O5 101.0(3) . . ?
O9 P3 Co1 117.5(2) . . ?
O9 P3 O5 108.9(3) . . ?
O9 P3 O6 106.5(3) . . ?
C11 O1 P1 117.4(6) . . ?
C13 O2 P1 123.0(5) . . ?
C15 O3 P2 117.2(4) . . ?
C17 O4 P2 121.0(5) . . ?
C19 O5 P3 117.2(5) . . ?
C21 O6 P3 123.6(5) . . ?
P1 O7 Ru1 129.2(3) . . ?
P2 O8 Ru1 130.5(3) . . ?
P3 O9 Ru1 131.7(3) . . ?
Ru1 N1 Ir1 175.3(4) . . ?
C2 C1 Co1 70.0(10) . . ?
C5 C1 Co1 70.8(10) . . ?
C5 C1 C2 110.6(14) . . ?
C2A C1A Co1 70.0(9) . . ?
C5A C1A Co1 70.1(10) . . ?
C5A C1A C2A 105.2(13) . . ?
C1 C2 Co1 70.7(10) . . ?
C3 C2 Co1 69.2(10) . . ?
C3 C2 C1 103.5(14) . . ?
C1A C2A Co1 69.5(9) . . ?
C3A C2A Co1 71.1(9) . . ?
C3A C2A C1A 110.5(13) . . ?
C2 C3 Co1 71.2(10) . . ?
C4 C3 Co1 70.7(10) . . ?
C4 C3 C2 111.9(15) . . ?
C2A C3A Co1 69.0(9) . . ?
C4A C3A Co1 70.0(8) . . ?
C4A C3A C2A 106.1(12) . . ?
C3 C4 Co1 69.7(10) . . ?
C5 C4 Co1 71.6(10) . . ?
C5 C4 C3 105.7(14) . . ?
C3A C4A Co1 70.5(9) . . ?
C3A C4A C5A 108.6(12) . . ?
C5A C4A Co1 69.1(9) . . ?
C1 C5 Co1 70.4(10) . . ?
C4 C5 Co1 69.5(10) . . ?
C4 C5 C1 108.1(14) . . ?
C1A C5A Co1 69.7(10) . . ?
C1A C5A C4A 109.5(13) . . ?
C4A C5A Co1 71.0(9) . . ?
C12 C11 O1 110.7(8) . . ?
O2 C13 C14 108.5(7) . . ?
O3 C15 C16 108.6(6) . . ?
O4 C17 C18 107.7(6) . . ?
O5 C19 C20 110.3(7) . . ?
O6 C21 C22 108.5(7) . . ?
C32 C31 Ir1 72.1(4) . . ?
C32 C31 C38 125.9(7) . . ?
C38 C31 Ir1 112.4(5) . . ?
C31 C32 Ir1 70.0(4) . . ?
C31 C32 C33 122.9(7) . . ?
C33 C32 Ir1 113.6(5) . . ?
C32 C33 C34 114.8(6) . . ?
C35 C34 C33 112.9(7) . . ?
C34 C35 Ir1 107.5(5) . . ?
C36 C35 Ir1 73.8(5) . . ?
C36 C35 C34 123.9(8) . . ?
C35 C36 Ir1 71.4(5) . . ?
C35 C36 C37 124.3(7) . . ?
C37 C36 Ir1 111.7(5) . . ?
C36 C37 C38 111.5(7) . . ?
C31 C38 C37 113.7(7) . . ?
C2S O1S C5S 110.4(10) . . ?
O1S C2S C3S 102.3(12) . . ?
C4S C3S C2S 100.8(11) . . ?
C5S C4S C3S 105.5(12) . . ?
O1S C5S C4S 105.0(12) . . ?

