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

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

data_2_ccdc859304
_database_code_depnum_ccdc_archive 'CCDC 859304'
# publcif _publ_body_element loop end

_audit_update_record             
;
2015-08-05 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;

_vrf_PLAT201_2_ccdc859304        
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         12 Report
RESPONSE: The unit cell contains four cationic rhenium molecules for four counter-ions
(PF~6~) per asymmetric unit. Two of the four rhenium molecules exhibit
disordered ligands. For one molecule the methyl groups of the SiMe~3~ ligand
are simply rotationally disordered but for the second one all PMe~3~ ligands
are disordered over two positions which lead to a very complicated model with
superposition of several carbon atoms. Consequently, many non-hydrogen atoms
had to be isotropically refined and their positions restrained or constrained.
;
_publcif_datablock.id            {17f02b9b-62b3-4a09-8b5a-0bdb448b5f25}

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H48 P4 Re Si, F6 P'
_chemical_formula_sum            'C19 H48 F6 P5 Re Si'
_chemical_formula_weight         759.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   19.4556(3)
_cell_length_b                   19.8765(2)
_cell_length_c                   33.6182(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     13000.5(3)
_cell_formula_units_Z            16
_cell_measurement_temperature    183(2)
_cell_measurement_reflns_used    28143
_cell_measurement_theta_min      2.2961
_cell_measurement_theta_max      30.8792

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6080
_exptl_absorpt_coefficient_mu    4.064
_exptl_absorpt_correction_T_min  0.496
_exptl_absorpt_correction_T_max  0.668
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
R.C. Clark and J.S. Reid, Acta Cryst. 1995, A51, 887-897
implemented in the CrysAlis Software system, Oxford Diffraction Ltd.,
Version 1.171.32.
;

_exptl_special_details           ?

_diffrn_ambient_temperature      183(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
; Oxford Diffraction (2007). Oxford Diffraction Ltd., 
Xcalibur CCD system
;
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_standards_number         2
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  90
_diffrn_standards_decay_%        0
_diffrn_reflns_number            67596
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0852
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_max         25.68
_reflns_number_total             24378
_reflns_number_gt                18180
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, version 1.171.33.55 (Oxford Diffraction, 2010)
;
_computing_cell_refinement       
;
CrysAlisPro, version 1.171.33.55
;
_computing_data_reduction        
;
CrysAlisPro, version 1.171.33.55
;
_computing_structure_solution    
; SHELXS97 (Sheldrick, 2008) 
;
_computing_structure_refinement  
; SHELXL97 (Sheldrick, 2008)
;
_computing_molecular_graphics    
;
ORTEP-3 for Windows (Farrugia, 1997) and/or Mercury (Macrae et
al.,
2006)
;
_computing_publication_material  
; 
WinGX (Farrugia, 1999), PLATON for Windows (Spek, 2003) and
publCIF (Westrip, 2010)
;

_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.

The unit cell contains four cationic rhenium molecules for four counter-ions
(PF₆) per asymmetric unit. Two of the four rhenium molecules exhibit
disordered ligands. For one molecule the methyl groups of the SiMe₃ ligand
are simply rotationally disordered but for the second one all PMe₃ ligands
are disordered over two positions which lead to a very complicated model with
superposition of several carbon atoms. Consequently, many non-hydrogen atoms
had to be isotropically refined and their positions restrained or constrained.
All hydrogen positions were calculated after each cycle of refinement using a
riding model with C-H distances of 0.96 Å and their isotropic displacement
parameters were constrained to 1.5 times the value of Ueq of the carbon atom
it binds to. At the conclusion of the refinement, wR₂ = 0.087 and
R₁ = 0.061 for all 24381 unique reflections and R₁ = 0.041
and S = 0.946 for the 18183 observed data only. Flack parameter =
-0.005(5); Friedel pairs unmerged = 11080. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0439P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack (1983). Acta Cryst. A39, 876-881. 11080 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.004(5)
_refine_ls_number_reflns         24378
_refine_ls_number_parameters     1218
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.0872
_refine_ls_wR_factor_gt          0.0840
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_restrained_S_all      0.944
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.251377(18) 0.759076(16) 0.064206(9) 0.03459(8) Uani 1 1 d DU A .
P1 P 0.24252(14) 0.79945(12) -0.00374(7) 0.0501(6) Uani 1 1 d . . .
P2 P 0.16152(12) 0.67760(12) 0.05310(7) 0.0433(6) Uani 1 1 d . . .
P3 P 0.25192(13) 0.73344(11) 0.13469(6) 0.0448(6) Uani 1 1 d . . .
P4 P 0.36848(13) 0.80314(13) 0.06922(8) 0.0533(7) Uani 1 1 d . . .
Si1 Si 0.40929(17) 0.57299(15) 0.01041(10) 0.0751(9) Uani 1 1 d DU . .
C1 C 0.3105(4) 0.6713(4) 0.0476(2) 0.0406(18) Uani 1 1 d DU . .
C2 C 0.3472(5) 0.6282(5) 0.0347(3) 0.060(2) Uani 1 1 d DU A .
C3A C 0.4866(8) 0.5881(12) 0.0419(7) 0.0742(12) Uani 0.456(16) 1 d PDU A 1
H3A1 H 0.5240 0.5610 0.0323 0.111 Uiso 0.456(16) 1 calc PR A 1
H3A2 H 0.4765 0.5763 0.0689 0.111 Uiso 0.456(16) 1 calc PR A 1
H3A3 H 0.4992 0.6347 0.0405 0.111 Uiso 0.456(16) 1 calc PR A 1
C4A C 0.3879(12) 0.4830(5) 0.0016(8) 0.0742(12) Uani 0.456(16) 1 d PDU A 1
H4A1 H 0.4258 0.4611 -0.0112 0.111 Uiso 0.456(16) 1 calc PR A 1
H4A2 H 0.3479 0.4800 -0.0150 0.111 Uiso 0.456(16) 1 calc PR A 1
H4A3 H 0.3788 0.4613 0.0266 0.111 Uiso 0.456(16) 1 calc PR A 1
C5A C 0.4341(13) 0.6027(12) -0.0401(4) 0.0742(12) Uani 0.456(16) 1 d PDU A 1
H5A1 H 0.4660 0.5715 -0.0517 0.111 Uiso 0.456(16) 1 calc PR A 1
H5A2 H 0.4554 0.6462 -0.0381 0.111 Uiso 0.456(16) 1 calc PR A 1
H5A3 H 0.3939 0.6058 -0.0565 0.111 Uiso 0.456(16) 1 calc PR A 1
C3B C 0.4987(5) 0.6027(10) 0.0190(7) 0.0741(12) Uani 0.544(16) 1 d PDU A 2
H3B1 H 0.5303 0.5729 0.0060 0.111 Uiso 0.544(16) 1 calc PR A 2
H3B2 H 0.5080 0.6033 0.0470 0.111 Uiso 0.544(16) 1 calc PR A 2
H3B3 H 0.5038 0.6473 0.0084 0.111 Uiso 0.544(16) 1 calc PR A 2
C4B C 0.3949(11) 0.4845(5) 0.0266(7) 0.0741(12) Uani 0.544(16) 1 d PDU A 2
H4B1 H 0.4277 0.4557 0.0138 0.111 Uiso 0.544(16) 1 calc PR A 2
H4B2 H 0.3492 0.4708 0.0193 0.111 Uiso 0.544(16) 1 calc PR A 2
H4B3 H 0.4002 0.4815 0.0549 0.111 Uiso 0.544(16) 1 calc PR A 2
C5B C 0.3952(12) 0.5837(10) -0.0440(3) 0.0741(12) Uani 0.544(16) 1 d PDU A 2
H5B1 H 0.4269 0.5558 -0.0583 0.111 Uiso 0.544(16) 1 calc PR A 2
H5B2 H 0.4025 0.6299 -0.0511 0.111 Uiso 0.544(16) 1 calc PR A 2
H5B3 H 0.3490 0.5710 -0.0505 0.111 Uiso 0.544(16) 1 calc PR A 2
C6 C 0.1986(4) 0.8338(4) 0.0776(2) 0.034(2) Uani 1 1 d . . .
C7 C 0.1532(6) 0.8882(5) 0.0853(4) 0.086(4) Uani 1 1 d . A .
H7A H 0.1090 0.8786 0.0739 0.129 Uiso 1 1 calc R . .
H7B H 0.1714 0.9286 0.0738 0.129 Uiso 1 1 calc R . .
H7C H 0.1484 0.8940 0.1135 0.129 Uiso 1 1 calc R . .
C8 C 0.2715(5) 0.8849(4) -0.0108(3) 0.063(3) Uani 1 1 d . . .
H8A H 0.2415 0.9151 0.0032 0.094 Uiso 1 1 calc R . .
H8B H 0.2710 0.8956 -0.0387 0.094 Uiso 1 1 calc R . .
H8C H 0.3175 0.8895 -0.0008 0.094 Uiso 1 1 calc R . .
C9 C 0.2822(6) 0.7535(6) -0.0448(3) 0.071(3) Uani 1 1 d . . .
H9A H 0.2799 0.7802 -0.0685 0.106 Uiso 1 1 calc R . .
H9B H 0.2582 0.7119 -0.0489 0.106 Uiso 1 1 calc R . .
H9C H 0.3294 0.7443 -0.0385 0.106 Uiso 1 1 calc R . .
C10 C 0.1526(5) 0.8115(6) -0.0211(3) 0.069(3) Uani 1 1 d . . .
H10A H 0.1526 0.8373 -0.0452 0.104 Uiso 1 1 calc R . .
H10B H 0.1268 0.8349 -0.0011 0.104 Uiso 1 1 calc R . .
H10C H 0.1318 0.7684 -0.0260 0.104 Uiso 1 1 calc R . .
C11 C 0.1621(5) 0.6020(4) 0.0837(3) 0.069(3) Uani 1 1 d . . .
H11A H 0.1541 0.6140 0.1109 0.103 Uiso 1 1 calc R . .
H11B H 0.2060 0.5802 0.0814 0.103 Uiso 1 1 calc R . .
H11C H 0.1267 0.5720 0.0748 0.103 Uiso 1 1 calc R . .
C12 C 0.1575(5) 0.6376(5) 0.0043(3) 0.069(3) Uani 1 1 d . . .
H12A H 0.1281 0.5989 0.0056 0.104 Uiso 1 1 calc R . .
H12B H 0.2029 0.6240 -0.0036 0.104 Uiso 1 1 calc R . .
H12C H 0.1396 0.6690 -0.0148 0.104 Uiso 1 1 calc R . .
C13 C 0.0753(5) 0.7081(5) 0.0595(3) 0.067(3) Uani 1 1 d . . .
H13A H 0.0434 0.6721 0.0547 0.101 Uiso 1 1 calc R . .
H13B H 0.0669 0.7440 0.0411 0.101 Uiso 1 1 calc R . .
H13C H 0.0696 0.7243 0.0862 0.101 Uiso 1 1 calc R . .
C14 C 0.2958(5) 0.6577(5) 0.1526(3) 0.059(3) Uani 1 1 d . . .
H14A H 0.3430 0.6587 0.1443 0.089 Uiso 1 1 calc R . .
H14B H 0.2738 0.6186 0.1418 0.089 Uiso 1 1 calc R . .
H14C H 0.2936 0.6562 0.1811 0.089 Uiso 1 1 calc R . .
C15 C 0.2876(6) 0.7996(5) 0.1664(3) 0.073(3) Uani 1 1 d . . .
H15A H 0.2796 0.7885 0.1938 0.110 Uiso 1 1 calc R . .
H15B H 0.2657 0.8416 0.1603 0.110 Uiso 1 1 calc R . .
H15C H 0.3361 0.8033 0.1617 0.110 Uiso 1 1 calc R . .
C16 C 0.1692(5) 0.7273(5) 0.1581(3) 0.062(3) Uani 1 1 d . . .
H16A H 0.1751 0.7180 0.1859 0.093 Uiso 1 1 calc R . .
H16B H 0.1434 0.6916 0.1460 0.093 Uiso 1 1 calc R . .
H16C H 0.1449 0.7690 0.1549 0.093 Uiso 1 1 calc R . .
C17 C 0.4231(5) 0.7999(5) 0.0240(3) 0.070(3) Uani 1 1 d . . .
H17A H 0.4667 0.8205 0.0295 0.105 Uiso 1 1 calc R . .
H17B H 0.4008 0.8236 0.0027 0.105 Uiso 1 1 calc R . .
H17C H 0.4301 0.7538 0.0163 0.105 Uiso 1 1 calc R . .
C18 C 0.4251(5) 0.7559(6) 0.1015(3) 0.077(3) Uani 1 1 d . . .
H18A H 0.4715 0.7710 0.0978 0.116 Uiso 1 1 calc R . .
H18B H 0.4220 0.7089 0.0952 0.116 Uiso 1 1 calc R . .
H18C H 0.4118 0.7629 0.1287 0.116 Uiso 1 1 calc R . .
C19 C 0.3780(6) 0.8885(5) 0.0845(4) 0.084(4) Uani 1 1 d . . .
H19A H 0.3590 0.8941 0.1106 0.126 Uiso 1 1 calc R . .
H19B H 0.3541 0.9173 0.0661 0.126 Uiso 1 1 calc R . .
H19C H 0.4258 0.9002 0.0848 0.126 Uiso 1 1 calc R . .
Re2 Re 0.083628(19) 0.336663(16) -0.017432(9) 0.03528(9) Uani 1 1 d . . .
P5 P 0.01490(13) 0.27763(13) -0.06646(8) 0.0510(6) Uani 1 1 d . . .
P6 P -0.00206(15) 0.31511(15) 0.03315(8) 0.0615(8) Uani 1 1 d . . .
P7 P 0.17221(14) 0.34631(12) 0.03301(7) 0.0493(7) Uani 1 1 d . . .
P8 P 0.16234(13) 0.37481(12) -0.06827(8) 0.0493(6) Uani 1 1 d . . .
Si2 Si 0.19315(15) 0.09873(14) -0.02215(10) 0.0603(8) Uani 1 1 d . . .
C20 C 0.1256(5) 0.2365(4) -0.0163(2) 0.043(2) Uani 1 1 d . . .
C21 C 0.1517(5) 0.1812(5) -0.0164(3) 0.054(3) Uani 1 1 d . . .
C22 C 0.1251(6) 0.0345(5) -0.0229(4) 0.094(4) Uani 1 1 d . . .
H22A H 0.1073 0.0285 0.0035 0.141 Uiso 1 1 calc R . .
H22B H 0.1438 -0.0073 -0.0323 0.141 Uiso 1 1 calc R . .
H22C H 0.0888 0.0487 -0.0403 0.141 Uiso 1 1 calc R . .
C23 C 0.2427(6) 0.0978(6) -0.0690(3) 0.087(4) Uani 1 1 d . . .
H23A H 0.2116 0.0961 -0.0912 0.131 Uiso 1 1 calc R . .
H23B H 0.2720 0.0590 -0.0695 0.131 Uiso 1 1 calc R . .
H23C H 0.2702 0.1378 -0.0707 0.131 Uiso 1 1 calc R . .
C24 C 0.2500(6) 0.0808(5) 0.0213(3) 0.090(4) Uani 1 1 d . . .
H24A H 0.2957 0.0962 0.0156 0.135 Uiso 1 1 calc R . .
H24B H 0.2508 0.0332 0.0262 0.135 Uiso 1 1 calc R . .
H24C H 0.2327 0.1037 0.0443 0.135 Uiso 1 1 calc R . .
C25 C 0.0439(5) 0.4196(4) -0.0181(3) 0.050(2) Uani 1 1 d . . .
C26 C 0.0154(6) 0.4854(5) -0.0186(3) 0.075(3) Uani 1 1 d . . .
H26A H 0.0440 0.5145 -0.0342 0.113 Uiso 1 1 calc R . .
H26B H 0.0128 0.5023 0.0081 0.113 Uiso 1 1 calc R . .
H26C H -0.0299 0.4839 -0.0299 0.113 Uiso 1 1 calc R . .
C27 C 0.0588(5) 0.2397(5) -0.1077(3) 0.069(3) Uani 1 1 d . . .
H27A H 0.0869 0.2033 -0.0983 0.103 Uiso 1 1 calc R . .
H27B H 0.0873 0.2726 -0.1205 0.103 Uiso 1 1 calc R . .
H27C H 0.0257 0.2228 -0.1264 0.103 Uiso 1 1 calc R . .
C28 C -0.0293(7) 0.2047(6) -0.0498(3) 0.095(4) Uani 1 1 d . . .
H28A H -0.0454 0.1796 -0.0723 0.142 Uiso 1 1 calc R . .
H28B H -0.0677 0.2178 -0.0336 0.142 Uiso 1 1 calc R . .
H28C H 0.0014 0.1772 -0.0344 0.142 Uiso 1 1 calc R . .
C29 C -0.0502(5) 0.3292(6) -0.0912(3) 0.075(3) Uani 1 1 d . . .
H29A H -0.0723 0.3031 -0.1116 0.113 Uiso 1 1 calc R . .
H29B H -0.0286 0.3678 -0.1030 0.113 Uiso 1 1 calc R . .
H29C H -0.0837 0.3436 -0.0721 0.113 Uiso 1 1 calc R . .
C30 C -0.0925(5) 0.3336(7) 0.0182(4) 0.106(5) Uani 1 1 d . . .
H30A H -0.1053 0.3049 -0.0036 0.159 Uiso 1 1 calc R . .
H30B H -0.0962 0.3798 0.0102 0.159 Uiso 1 1 calc R . .
H30C H -0.1226 0.3255 0.0403 0.159 Uiso 1 1 calc R . .
C31 C -0.0072(7) 0.2309(5) 0.0546(3) 0.092(4) Uani 1 1 d . . .
H31A H -0.0366 0.2318 0.0775 0.138 Uiso 1 1 calc R . .
H31B H 0.0380 0.2164 0.0623 0.138 Uiso 1 1 calc R . .
H31C H -0.0256 0.2003 0.0353 0.138 Uiso 1 1 calc R . .
C32 C 0.0001(7) 0.3708(6) 0.0781(3) 0.105(5) Uani 1 1 d . . .
H32A H -0.0327 0.3550 0.0973 0.157 Uiso 1 1 calc R . .
H32B H -0.0112 0.4161 0.0705 0.157 Uiso 1 1 calc R . .
H32C H 0.0453 0.3700 0.0896 0.157 Uiso 1 1 calc R . .
C33 C 0.1827(6) 0.4285(5) 0.0571(3) 0.090(4) Uani 1 1 d . . .
H33A H 0.1394 0.4430 0.0677 0.134 Uiso 1 1 calc R . .
H33B H 0.1986 0.4607 0.0379 0.134 Uiso 1 1 calc R . .
H33C H 0.2156 0.4249 0.0782 0.134 Uiso 1 1 calc R . .
C34 C 0.1673(6) 0.2883(5) 0.0744(3) 0.069(3) Uani 1 1 d . . .
H34A H 0.2066 0.2944 0.0913 0.104 Uiso 1 1 calc R . .
H34B H 0.1666 0.2430 0.0646 0.104 Uiso 1 1 calc R . .
H34C H 0.1261 0.2968 0.0893 0.104 Uiso 1 1 calc R . .
C35 C 0.2623(5) 0.3263(5) 0.0181(3) 0.079(4) Uani 1 1 d . . .
H35A H 0.2919 0.3301 0.0408 0.118 Uiso 1 1 calc R . .
H35B H 0.2770 0.3573 -0.0021 0.118 Uiso 1 1 calc R . .
H35C H 0.2643 0.2812 0.0079 0.118 Uiso 1 1 calc R . .
C36 C 0.2126(5) 0.4486(5) -0.0571(3) 0.065(3) Uani 1 1 d . . .
H36A H 0.2348 0.4643 -0.0808 0.098 Uiso 1 1 calc R . .
H36B H 0.2467 0.4377 -0.0375 0.098 Uiso 1 1 calc R . .
H36C H 0.1831 0.4833 -0.0469 0.098 Uiso 1 1 calc R . .
C37 C 0.2267(5) 0.3177(5) -0.0875(3) 0.064(3) Uani 1 1 d . . .
H37A H 0.2046 0.2823 -0.1021 0.096 Uiso 1 1 calc R . .
H37B H 0.2523 0.2989 -0.0658 0.096 Uiso 1 1 calc R . .
H37C H 0.2572 0.3418 -0.1048 0.096 Uiso 1 1 calc R . .
C38 C 0.1233(5) 0.4093(5) -0.1134(3) 0.066(3) Uani 1 1 d . . .
H38A H 0.0964 0.4481 -0.1067 0.099 Uiso 1 1 calc R . .
H38B H 0.0943 0.3759 -0.1254 0.099 Uiso 1 1 calc R . .
H38C H 0.1588 0.4219 -0.1318 0.099 Uiso 1 1 calc R . .
Re3 Re -0.077807(17) 0.899713(15) 0.239375(9) 0.03009(8) Uani 1 1 d U . .
Si3 Si -0.02034(16) 1.07418(15) 0.13048(9) 0.0602(8) Uani 1 1 d U B .
C39 C -0.0375(5) 0.9660(4) 0.1899(3) 0.047(2) Uani 1 1 d U B .
C40 C -0.0262(5) 1.0032(5) 0.1676(3) 0.058(2) Uani 1 1 d U . .
C41 C 0.0481(6) 1.0571(7) 0.0925(3) 0.099(4) Uani 1 1 d . . .
H41A H 0.0925 1.0624 0.1045 0.149 Uiso 1 1 calc R B .
H41B H 0.0434 1.0881 0.0708 0.149 Uiso 1 1 calc R . .
H41C H 0.0433 1.0119 0.0828 0.149 Uiso 1 1 calc R . .
C42 C -0.0014(8) 1.1565(6) 0.1554(4) 0.124(6) Uani 1 1 d . . .
H42A H -0.0434 1.1755 0.1653 0.185 Uiso 1 1 calc R B .
H42B H 0.0190 1.1867 0.1365 0.185 Uiso 1 1 calc R . .
H42C H 0.0298 1.1493 0.1770 0.185 Uiso 1 1 calc R . .
C43 C -0.1037(6) 1.0838(7) 0.1044(4) 0.103(5) Uani 1 1 d . . .
H43A H -0.1220 1.0402 0.0982 0.154 Uiso 1 1 calc R B .
H43B H -0.0970 1.1088 0.0803 0.154 Uiso 1 1 calc R . .
H43C H -0.1354 1.1075 0.1213 0.154 Uiso 1 1 calc R . .
C44 C -0.1097(4) 0.8478(5) 0.2792(3) 0.051(2) Uani 1 1 d . B .
C45 C -0.1307(6) 0.8068(7) 0.3133(4) 0.121(6) Uani 1 1 d . . .
H45A H -0.0929 0.7792 0.3216 0.181 Uiso 1 1 calc R B .
H45B H -0.1687 0.7786 0.3058 0.181 Uiso 1 1 calc R . .
H45C H -0.1443 0.8356 0.3348 0.181 Uiso 1 1 calc R . .
P9A P -0.0904(3) 0.8224(3) 0.18426(15) 0.0522(15) Uani 0.569(4) 1 d PD B 1
P10A P 0.0362(2) 0.8539(3) 0.25428(13) 0.0428(12) Uani 0.569(4) 1 d PD B 1
P11A P -0.0476(3) 1.0033(2) 0.27498(15) 0.0578(16) Uani 0.569(4) 1 d PD B 1
P12A P -0.1938(2) 0.9394(2) 0.23169(15) 0.0482(13) Uani 0.569(4) 1 d PD B 1
C46A C -0.0215(13) 0.8042(15) 0.1496(7) 0.070(5) Uiso 0.569(4) 1 d PD B 1
H46A H 0.0187 0.7907 0.1641 0.104 Uiso 0.569(4) 1 calc PR B 1
H46B H -0.0114 0.8438 0.1343 0.104 Uiso 0.569(4) 1 calc PR B 1
H46C H -0.0354 0.7686 0.1321 0.104 Uiso 0.569(4) 1 calc PR B 1
C47A C -0.1198(10) 0.7404(6) 0.2011(5) 0.058(4) Uiso 0.569(4) 1 d PD B 1
H47A H -0.1599 0.7459 0.2174 0.087 Uiso 0.569(4) 1 calc PR B 1
H47B H -0.0841 0.7191 0.2163 0.087 Uiso 0.569(4) 1 calc PR B 1
H47C H -0.1310 0.7130 0.1785 0.087 Uiso 0.569(4) 1 calc PR B 1
C48A C -0.1485(9) 0.8473(10) 0.1445(5) 0.084(6) Uiso 0.569(4) 1 d PD B 1
H48A H -0.1937 0.8542 0.1552 0.127 Uiso 0.569(4) 1 calc PR B 1
H48B H -0.1501 0.8126 0.1247 0.127 Uiso 0.569(4) 1 calc PR B 1
H48C H -0.1324 0.8883 0.1327 0.127 Uiso 0.569(4) 1 calc PR B 1
C49A C 0.1094(9) 0.8766(10) 0.2239(7) 0.052(4) Uiso 0.569(4) 1 d PD B 1
H49A H 0.0956 0.8789 0.1965 0.078 Uiso 0.569(4) 1 calc PR B 1
H49B H 0.1448 0.8434 0.2269 0.078 Uiso 0.569(4) 1 calc PR B 1
H49C H 0.1266 0.9197 0.2322 0.078 Uiso 0.569(4) 1 calc PR B 1
C50A C 0.0611(15) 0.8517(11) 0.3061(3) 0.063(4) Uiso 0.569(4) 1 d PD B 1
H50A H 0.0242 0.8335 0.3217 0.094 Uiso 0.569(4) 1 calc PR B 1
H50B H 0.0714 0.8965 0.3150 0.094 Uiso 0.569(4) 1 calc PR B 1
H50C H 0.1011 0.8239 0.3091 0.094 Uiso 0.569(4) 1 calc PR B 1
C51A C 0.0429(10) 0.7628(4) 0.2527(6) 0.080(6) Uiso 0.569(4) 1 d PD B 1
H51A H 0.0303 0.7470 0.2267 0.120 Uiso 0.569(4) 1 calc PR B 1
H51B H 0.0126 0.7435 0.2722 0.120 Uiso 0.569(4) 1 calc PR B 1
H51C H 0.0894 0.7496 0.2584 0.120 Uiso 0.569(4) 1 calc PR B 1
C52A C -0.0666(10) 1.0061(9) 0.3278(2) 0.061(4) Uiso 0.569(4) 1 d PD B 1
H52A H -0.0477 0.9670 0.3405 0.092 Uiso 0.569(4) 1 calc PR B 1
H52B H -0.1155 1.0069 0.3316 0.092 Uiso 0.569(4) 1 calc PR B 1
H52C H -0.0467 1.0458 0.3392 0.092 Uiso 0.569(4) 1 calc PR B 1
C53A C -0.0869(10) 1.0806(6) 0.2576(6) 0.071(4) Uiso 0.569(4) 1 d PD B 1
H53A H -0.0816 1.0840 0.2293 0.106 Uiso 0.569(4) 1 calc PR B 1
H53B H -0.0650 1.1184 0.2702 0.106 Uiso 0.569(4) 1 calc PR B 1
H53C H -0.1349 1.0804 0.2642 0.106 Uiso 0.569(4) 1 calc PR B 1
C54A C 0.0425(5) 1.0275(11) 0.2756(7) 0.085(7) Uiso 0.569(4) 1 d PD B 1
H54A H 0.0705 0.9880 0.2787 0.128 Uiso 0.569(4) 1 calc PR B 1
H54B H 0.0506 1.0575 0.2975 0.128 Uiso 0.569(4) 1 calc PR B 1
H54C H 0.0539 1.0496 0.2511 0.128 Uiso 0.569(4) 1 calc PR B 1
C55A C -0.2172(11) 0.9893(8) 0.1884(4) 0.051(4) Uiso 0.569(4) 1 d PD B 1
H55A H -0.1957 0.9708 0.1651 0.076 Uiso 0.569(4) 1 calc PR B 1
H55B H -0.2022 1.0348 0.1921 0.076 Uiso 0.569(4) 1 calc PR B 1
H55C H -0.2662 0.9885 0.1850 0.076 Uiso 0.569(4) 1 calc PR B 1
C56A C -0.2555(8) 0.8707(7) 0.2297(6) 0.047(3) Uiso 0.569(4) 1 d PD B 1
H56A H -0.2427 0.8399 0.2090 0.071 Uiso 0.569(4) 1 calc PR B 1
H56B H -0.3005 0.8885 0.2242 0.071 Uiso 0.569(4) 1 calc PR B 1
H56C H -0.2561 0.8476 0.2548 0.071 Uiso 0.569(4) 1 calc PR B 1
C57A C -0.2360(10) 0.9831(9) 0.2722(4) 0.080(6) Uiso 0.569(4) 1 d PD B 1
H57A H -0.2102 1.0228 0.2789 0.121 Uiso 0.569(4) 1 calc PR B 1
H57B H -0.2385 0.9541 0.2949 0.121 Uiso 0.569(4) 1 calc PR B 1
H57C H -0.2816 0.9958 0.2642 0.121 Uiso 0.569(4) 1 calc PR B 1
P9B P -0.0584(4) 0.7974(3) 0.2009(2) 0.0441(17) Uani 0.431(4) 1 d PD B 2
P10B P 0.0402(3) 0.9060(4) 0.25943(17) 0.0454(17) Uani 0.431(4) 1 d PD B 2
P11B P -0.1088(3) 0.9890(3) 0.28496(17) 0.0431(17) Uani 0.431(4) 1 d PD B 2
P12B P -0.1849(3) 0.9203(3) 0.20200(18) 0.0372(15) Uani 0.431(4) 1 d PD B 2
C46B C -0.016(2) 0.816(2) 0.1540(8) 0.070(5) Uiso 0.431(4) 1 d PD B 2
H46D H 0.0246 0.8415 0.1588 0.104 Uiso 0.431(4) 1 calc PR B 2
H46E H -0.0467 0.8406 0.1371 0.104 Uiso 0.431(4) 1 calc PR B 2
H46F H -0.0039 0.7741 0.1411 0.104 Uiso 0.431(4) 1 calc PR B 2
C47B C -0.1337(9) 0.7477(11) 0.1886(7) 0.058(4) Uiso 0.431(4) 1 d PD B 2
H47D H -0.1604 0.7402 0.2122 0.087 Uiso 0.431(4) 1 calc PR B 2
H47E H -0.1195 0.7052 0.1777 0.087 Uiso 0.431(4) 1 calc PR B 2
H47F H -0.1610 0.7713 0.1694 0.087 Uiso 0.431(4) 1 calc PR B 2
C48B C -0.0087(12) 0.7297(10) 0.2230(7) 0.085(9) Uiso 0.431(4) 1 d PD B 2
H48D H 0.0349 0.7467 0.2317 0.128 Uiso 0.431(4) 1 calc PR B 2
H48E H -0.0016 0.6949 0.2036 0.128 Uiso 0.431(4) 1 calc PR B 2
H48F H -0.0333 0.7116 0.2454 0.128 Uiso 0.431(4) 1 calc PR B 2
C49B C 0.1051(13) 0.8921(14) 0.2216(8) 0.052(4) Uiso 0.431(4) 1 d PD B 2
H49D H 0.0894 0.9101 0.1967 0.078 Uiso 0.431(4) 1 calc PR B 2
H49E H 0.1132 0.8447 0.2188 0.078 Uiso 0.431(4) 1 calc PR B 2
H49F H 0.1469 0.9140 0.2293 0.078 Uiso 0.431(4) 1 calc PR B 2
C50B C 0.072(2) 0.8646(13) 0.3036(6) 0.063(4) Uiso 0.431(4) 1 d PD B 2
H50D H 0.0590 0.8181 0.3033 0.094 Uiso 0.431(4) 1 calc PR B 2
H50E H 0.0534 0.8860 0.3268 0.094 Uiso 0.431(4) 1 calc PR B 2
H50F H 0.1215 0.8678 0.3043 0.094 Uiso 0.431(4) 1 calc PR B 2
C51B C 0.0747(15) 0.9874(8) 0.2736(8) 0.092(9) Uiso 0.431(4) 1 d PD B 2
H51D H 0.0667 1.0191 0.2526 0.137 Uiso 0.431(4) 1 calc PR B 2
H51E H 0.1232 0.9834 0.2783 0.137 Uiso 0.431(4) 1 calc PR B 2
H51F H 0.0525 1.0026 0.2975 0.137 Uiso 0.431(4) 1 calc PR B 2
C52B C -0.0776(13) 0.9743(12) 0.3351(3) 0.061(4) Uiso 0.431(4) 1 d PD B 2
H52D H -0.0285 0.9702 0.3347 0.092 Uiso 0.431(4) 1 calc PR B 2
H52E H -0.0975 0.9337 0.3454 0.092 Uiso 0.431(4) 1 calc PR B 2
H52F H -0.0904 1.0115 0.3518 0.092 Uiso 0.431(4) 1 calc PR B 2
C53B C -0.0832(14) 1.0751(6) 0.2753(8) 0.071(4) Uiso 0.431(4) 1 d PD B 2
H53D H -0.1029 1.0899 0.2507 0.106 Uiso 0.431(4) 1 calc PR B 2
H53E H -0.0340 1.0775 0.2737 0.106 Uiso 0.431(4) 1 calc PR B 2
H53F H -0.0990 1.1034 0.2966 0.106 Uiso 0.431(4) 1 calc PR B 2
C54B C -0.1988(5) 0.9986(12) 0.2980(7) 0.057(6) Uiso 0.431(4) 1 d PD B 2
H54D H -0.2258 1.0019 0.2742 0.086 Uiso 0.431(4) 1 calc PR B 2
H54E H -0.2046 1.0387 0.3136 0.086 Uiso 0.431(4) 1 calc PR B 2
H54F H -0.2136 0.9603 0.3132 0.086 Uiso 0.431(4) 1 calc PR B 2
C55B C -0.2113(14) 1.0075(5) 0.1962(7) 0.051(4) Uiso 0.431(4) 1 d PD B 2
H55D H -0.2187 1.0272 0.2219 0.076 Uiso 0.431(4) 1 calc PR B 2
H55E H -0.2531 1.0094 0.1810 0.076 Uiso 0.431(4) 1 calc PR B 2
H55F H -0.1759 1.0320 0.1825 0.076 Uiso 0.431(4) 1 calc PR B 2
C56B C -0.2618(8) 0.8777(11) 0.2195(8) 0.047(3) Uiso 0.431(4) 1 d PD B 2
H56D H -0.2493 0.8355 0.2313 0.071 Uiso 0.431(4) 1 calc PR B 2
H56E H -0.2921 0.8699 0.1974 0.071 Uiso 0.431(4) 1 calc PR B 2
H56F H -0.2845 0.9053 0.2389 0.071 Uiso 0.431(4) 1 calc PR B 2
C57B C -0.1838(11) 0.9030(11) 0.1490(3) 0.057(6) Uiso 0.431(4) 1 d PD B 2
H57D H -0.1639 0.8594 0.1444 0.085 Uiso 0.431(4) 1 calc PR B 2
H57E H -0.1569 0.9366 0.1356 0.085 Uiso 0.431(4) 1 calc PR B 2
H57F H -0.2300 0.9037 0.1389 0.085 Uiso 0.431(4) 1 calc PR B 2
Re4 Re 0.570284(17) 0.562027(14) 0.218566(9) 0.02926(8) Uani 1 1 d U C .
P13 P 0.63783(14) 0.60807(12) 0.16486(7) 0.0493(6) Uani 1 1 d . . .
P14 P 0.54153(12) 0.67582(11) 0.24066(7) 0.0404(6) Uani 1 1 d . . .
P15 P 0.49075(13) 0.51408(13) 0.26617(8) 0.0524(7) Uani 1 1 d . . .
P16 P 0.63294(13) 0.45699(11) 0.21551(8) 0.0472(6) Uani 1 1 d . . .
Si4 Si 0.7553(2) 0.58842(17) 0.32702(11) 0.0965(12) Uani 1 1 d DU . .
C58 C 0.6486(4) 0.5784(4) 0.2645(3) 0.0407(18) Uani 1 1 d U . .
C59 C 0.6883(6) 0.5856(5) 0.2904(3) 0.065(2) Uani 1 1 d U C .
C60A C 0.7269(10) 0.6080(11) 0.3777(4) 0.0930(12) Uani 0.380(9) 1 d PDU C 1
H60A H 0.7658 0.6081 0.3952 0.140 Uiso 0.380(9) 1 calc PR C 1
H60B H 0.6945 0.5746 0.3863 0.140 Uiso 0.380(9) 1 calc PR C 1
H60C H 0.7054 0.6514 0.3780 0.140 Uiso 0.380(9) 1 calc PR C 1
C61A C 0.8163(9) 0.6540(9) 0.3116(6) 0.0930(12) Uani 0.380(9) 1 d PDU C 1
H61A H 0.8527 0.6571 0.3307 0.140 Uiso 0.380(9) 1 calc PR C 1
H61B H 0.7928 0.6964 0.3099 0.140 Uiso 0.380(9) 1 calc PR C 1
H61C H 0.8351 0.6427 0.2860 0.140 Uiso 0.380(9) 1 calc PR C 1
C62A C 0.8029(10) 0.5086(7) 0.3287(7) 0.0930(12) Uani 0.380(9) 1 d PDU C 1
H62A H 0.8381 0.5112 0.3486 0.140 Uiso 0.380(9) 1 calc PR C 1
H62B H 0.8235 0.5002 0.3032 0.140 Uiso 0.380(9) 1 calc PR C 1
H62C H 0.7718 0.4726 0.3350 0.140 Uiso 0.380(9) 1 calc PR C 1
C60B C 0.7492(8) 0.6610(6) 0.3604(4) 0.0930(12) Uani 0.620(9) 1 d PDU C 2
H60D H 0.7860 0.6594 0.3794 0.140 Uiso 0.620(9) 1 calc PR C 2
H60E H 0.7059 0.6600 0.3741 0.140 Uiso 0.620(9) 1 calc PR C 2
H60F H 0.7526 0.7017 0.3452 0.140 Uiso 0.620(9) 1 calc PR C 2
C61B C 0.8359(6) 0.5959(7) 0.2989(4) 0.0930(12) Uani 0.620(9) 1 d PDU C 2
H61D H 0.8739 0.5979 0.3171 0.140 Uiso 0.620(9) 1 calc PR C 2
H61E H 0.8349 0.6362 0.2832 0.140 Uiso 0.620(9) 1 calc PR C 2
H61F H 0.8411 0.5576 0.2818 0.140 Uiso 0.620(9) 1 calc PR C 2
C62B C 0.7599(8) 0.5121(6) 0.3574(4) 0.0930(12) Uani 0.620(9) 1 d PDU C 2
H62D H 0.7960 0.5167 0.3767 0.140 Uiso 0.620(9) 1 calc PR C 2
H62E H 0.7692 0.4741 0.3406 0.140 Uiso 0.620(9) 1 calc PR C 2
H62F H 0.7169 0.5055 0.3708 0.140 Uiso 0.620(9) 1 calc PR C 2
C63 C 0.5055(5) 0.5485(4) 0.1810(2) 0.043(2) Uani 1 1 d . . .
C64 C 0.4541(7) 0.5362(6) 0.1496(4) 0.117(6) Uani 1 1 d . C .
H64A H 0.4745 0.5101 0.1287 0.175 Uiso 1 1 calc R . .
H64B H 0.4386 0.5785 0.1391 0.175 Uiso 1 1 calc R . .
H64C H 0.4158 0.5122 0.1606 0.175 Uiso 1 1 calc R . .
C65 C 0.7221(6) 0.6438(6) 0.1751(4) 0.108(5) Uani 1 1 d . . .
H65A H 0.7554 0.6083 0.1769 0.162 Uiso 1 1 calc R . .
H65B H 0.7207 0.6681 0.1997 0.162 Uiso 1 1 calc R . .
H65C H 0.7347 0.6739 0.1539 0.162 Uiso 1 1 calc R . .
C66 C 0.5941(6) 0.6743(5) 0.1349(3) 0.077(3) Uani 1 1 d . . .
H66A H 0.6271 0.6962 0.1180 0.116 Uiso 1 1 calc R . .
H66B H 0.5736 0.7068 0.1523 0.116 Uiso 1 1 calc R . .
H66C H 0.5590 0.6540 0.1187 0.116 Uiso 1 1 calc R . .
C67 C 0.6556(7) 0.5533(6) 0.1231(3) 0.088(4) Uani 1 1 d . . .
H67A H 0.6882 0.5745 0.1057 0.132 Uiso 1 1 calc R . .
H67B H 0.6138 0.5447 0.1088 0.132 Uiso 1 1 calc R . .
H67C H 0.6742 0.5116 0.1326 0.132 Uiso 1 1 calc R . .
C68 C 0.6081(5) 0.7409(4) 0.2369(3) 0.057(3) Uani 1 1 d . . .
H68A H 0.5919 0.7817 0.2489 0.085 Uiso 1 1 calc R . .
H68B H 0.6184 0.7491 0.2093 0.085 Uiso 1 1 calc R . .
H68C H 0.6489 0.7260 0.2503 0.085 Uiso 1 1 calc R . .
C69 C 0.4685(6) 0.7163(5) 0.2162(4) 0.083(4) Uani 1 1 d . . .
H69A H 0.4284 0.6886 0.2191 0.125 Uiso 1 1 calc R . .
H69B H 0.4785 0.7221 0.1884 0.125 Uiso 1 1 calc R . .
H69C H 0.4603 0.7594 0.2281 0.125 Uiso 1 1 calc R . .
C70 C 0.5220(6) 0.6884(5) 0.2918(3) 0.074(3) Uani 1 1 d . . .
H70A H 0.5563 0.6669 0.3079 0.111 Uiso 1 1 calc R . .
H70B H 0.4778 0.6695 0.2976 0.111 Uiso 1 1 calc R . .
H70C H 0.5214 0.7357 0.2975 0.111 Uiso 1 1 calc R . .
C71 C 0.5159(6) 0.5114(6) 0.3183(3) 0.078(4) Uani 1 1 d . . .
H71A H 0.5326 0.5548 0.3263 0.116 Uiso 1 1 calc R . .
H71B H 0.5515 0.4785 0.3219 0.116 Uiso 1 1 calc R . .
H71C H 0.4769 0.4995 0.3343 0.116 Uiso 1 1 calc R . .
C72 C 0.4064(5) 0.5521(6) 0.2667(4) 0.098(4) Uani 1 1 d . . .
H72A H 0.3753 0.5238 0.2812 0.148 Uiso 1 1 calc R . .
H72B H 0.3903 0.5574 0.2399 0.148 Uiso 1 1 calc R . .
H72C H 0.4089 0.5953 0.2793 0.148 Uiso 1 1 calc R . .
C73 C 0.4585(5) 0.4276(5) 0.2572(3) 0.073(3) Uani 1 1 d . . .
H73A H 0.4150 0.4219 0.2703 0.110 Uiso 1 1 calc R . .
H73B H 0.4908 0.3956 0.2676 0.110 Uiso 1 1 calc R . .
H73C H 0.4529 0.4205 0.2292 0.110 Uiso 1 1 calc R . .
C74 C 0.7243(5) 0.4621(5) 0.2040(4) 0.079(4) Uani 1 1 d . . .
H74A H 0.7457 0.4195 0.2094 0.118 Uiso 1 1 calc R . .
H74B H 0.7453 0.4963 0.2201 0.118 Uiso 1 1 calc R . .
H74C H 0.7301 0.4731 0.1764 0.118 Uiso 1 1 calc R . .
C75 C 0.6409(6) 0.4098(5) 0.2607(3) 0.068(3) Uani 1 1 d . . .
H75A H 0.5967 0.3921 0.2681 0.102 Uiso 1 1 calc R . .
H75B H 0.6576 0.4386 0.2815 0.102 Uiso 1 1 calc R . .
H75C H 0.6725 0.3734 0.2568 0.102 Uiso 1 1 calc R . .
C76 C 0.6020(5) 0.3955(4) 0.1810(3) 0.061(3) Uani 1 1 d . . .
H76A H 0.6236 0.3530 0.1863 0.092 Uiso 1 1 calc R . .
H76B H 0.6128 0.4094 0.1544 0.092 Uiso 1 1 calc R . .
H76C H 0.5531 0.3910 0.1838 0.092 Uiso 1 1 calc R . .
P17 P 0.38445(14) 0.37214(12) 0.38290(7) 0.0444(6) Uani 1 1 d . . .
F1 F 0.3641(3) 0.4297(3) 0.35222(16) 0.0608(15) Uani 1 1 d . . .
F2 F 0.3257(4) 0.3989(3) 0.41160(19) 0.098(2) Uani 1 1 d . . .
F3 F 0.3316(3) 0.3224(3) 0.36269(19) 0.0760(18) Uani 1 1 d . . .
F4 F 0.4043(3) 0.3150(3) 0.41419(15) 0.0712(17) Uani 1 1 d . . .
F5 F 0.4414(3) 0.3453(3) 0.35402(16) 0.0698(17) Uani 1 1 d . . .
F6 F 0.4376(4) 0.4213(3) 0.4029(2) 0.094(2) Uani 1 1 d . . .
P18 P 0.41534(16) 0.92979(15) -0.09792(9) 0.0643(7) Uani 1 1 d . . .
F7 F 0.4188(4) 0.8718(5) -0.0694(3) 0.171(4) Uani 1 1 d . . .
F8 F 0.4440(6) 0.8904(5) -0.1315(3) 0.182(5) Uani 1 1 d . . .
F9 F 0.4916(4) 0.9505(4) -0.0857(2) 0.115(3) Uani 1 1 d . . .
F10 F 0.4139(4) 0.9968(4) -0.1230(2) 0.123(3) Uani 1 1 d . . .
F11 F 0.3874(4) 0.9758(5) -0.0610(3) 0.138(3) Uani 1 1 d . . .
F12 F 0.3392(4) 0.9155(5) -0.1051(3) 0.147(4) Uani 1 1 d . . .
P19 P 0.25569(15) 0.71624(12) 0.28767(7) 0.0517(6) Uani 1 1 d . . .
F13 F 0.2508(6) 0.6628(4) 0.2549(2) 0.166(4) Uani 1 1 d . . .
F14 F 0.2198(5) 0.7707(6) 0.2638(3) 0.191(6) Uani 1 1 d . . .
F15 F 0.2619(7) 0.7689(4) 0.3193(3) 0.170(4) Uani 1 1 d . . .
F16 F 0.2965(6) 0.6686(6) 0.3120(3) 0.187(5) Uani 1 1 d . . .
F17 F 0.1930(5) 0.6914(6) 0.3093(3) 0.167(4) Uani 1 1 d . . .
F18 F 0.3218(5) 0.7388(5) 0.2658(3) 0.159(4) Uani 1 1 d . . .
P20 P 0.34461(14) 0.36046(15) 0.14823(8) 0.0556(7) Uani 1 1 d . . .
F19 F 0.4212(4) 0.3490(6) 0.1536(3) 0.179(5) Uani 1 1 d . . .
F20 F 0.3607(6) 0.4067(4) 0.1142(3) 0.154(4) Uani 1 1 d . . .
F21 F 0.3495(4) 0.4180(5) 0.1801(2) 0.136(3) Uani 1 1 d . . .
F22 F 0.2646(4) 0.3746(5) 0.1425(2) 0.124(3) Uani 1 1 d . . .
F23 F 0.3201(5) 0.3158(6) 0.1829(3) 0.156(4) Uani 1 1 d . . .
F24 F 0.3378(3) 0.3020(4) 0.1175(2) 0.110(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C6 1.861(8) . ?
Re1 C1 2.163(7) . ?
Re1 P2 2.412(2) . ?
Re1 P3 2.424(2) . ?
Re1 P1 2.427(2) . ?
Re1 P4 2.447(2) . ?
P1 C8 1.805(9) . ?
P1 C9 1.825(9) . ?
P1 C10 1.861(10) . ?
P2 C13 1.796(9) . ?
P2 C11 1.820(10) . ?
P2 C12 1.824(9) . ?
P3 C16 1.796(9) . ?
P3 C15 1.829(9) . ?
P3 C14 1.832(9) . ?
P4 C19 1.783(10) . ?
P4 C18 1.809(10) . ?
P4 C17 1.856(10) . ?
Si1 C2 1.826(7) . ?
Si1 C3B 1.859(8) . ?
Si1 C5B 1.861(8) . ?
Si1 C4A 1.861(8) . ?
Si1 C4B 1.861(8) . ?
Si1 C5A 1.861(8) . ?
Si1 C3A 1.863(8) . ?
C1 C2 1.196(9) . ?
C3A H3A1 0.9600 . ?
C3A H3A2 0.9600 . ?
C3A H3A3 0.9600 . ?
C4A H4A1 0.9600 . ?
C4A H4A2 0.9600 . ?
C4A H4A3 0.9600 . ?
C5A H5A1 0.9600 . ?
C5A H5A2 0.9600 . ?
C5A H5A3 0.9600 . ?
C3B H3B1 0.9600 . ?
C3B H3B2 0.9600 . ?
C3B H3B3 0.9600 . ?
C4B H4B1 0.9600 . ?
C4B H4B2 0.9600 . ?
C4B H4B3 0.9600 . ?
C5B H5B1 0.9600 . ?
C5B H5B2 0.9600 . ?
C5B H5B3 0.9600 . ?
C6 C7 1.420(12) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
Re2 C25 1.821(9) . ?
Re2 C20 2.151(9) . ?
Re2 P8 2.417(3) . ?
Re2 P6 2.420(3) . ?
Re2 P5 2.425(2) . ?
Re2 P7 2.425(2) . ?
P5 C28 1.776(11) . ?
P5 C27 1.796(9) . ?
P5 C29 1.829(9) . ?
P6 C31 1.825(10) . ?
P6 C30 1.867(11) . ?
P6 C32 1.875(11) . ?
P7 C34 1.811(9) . ?
P7 C33 1.835(10) . ?
P7 C35 1.866(11) . ?
P8 C36 1.804(9) . ?
P8 C37 1.808(9) . ?
P8 C38 1.829(10) . ?
Si2 C21 1.837(10) . ?
Si2 C22 1.839(11) . ?
Si2 C23 1.847(11) . ?
Si2 C24 1.866(11) . ?
C20 C21 1.212(12) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.421(12) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
Re3 C44 1.799(9) . ?
Re3 C39 2.261(9) . ?
Re3 P10B 2.396(5) . ?
Re3 P12A 2.404(4) . ?
Re3 P9A 2.419(4) . ?
Re3 P11B 2.421(5) . ?
Re3 P9B 2.439(6) . ?
Re3 P10A 2.449(4) . ?
Re3 P11A 2.454(4) . ?
Re3 P12B 2.467(5) . ?
Si3 C43 1.853(11) . ?
Si3 C42 1.873(12) . ?
Si3 C41 1.875(11) . ?
Si3 C40 1.886(10) . ?
C39 C40 1.077(11) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C45 1.466(14) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
P9A C46A 1.812(6) . ?
P9A C47A 1.818(6) . ?
P9A C48A 1.819(6) . ?
P10A C50A 1.809(6) . ?
P10A C49A 1.810(6) . ?
P10A C51A 1.817(6) . ?
P11A C53A 1.813(6) . ?
P11A C52A 1.815(6) . ?
P11A C54A 1.817(6) . ?
P12A C57A 1.812(6) . ?
P12A C56A 1.819(6) . ?
P12A C55A 1.821(6) . ?
C46A H46A 0.9600 . ?
C46A H46B 0.9600 . ?
C46A H46C 0.9600 . ?
C47A H47A 0.9600 . ?
C47A H47B 0.9600 . ?
C47A H47C 0.9600 . ?
C48A H48A 0.9600 . ?
C48A H48B 0.9600 . ?
C48A H48C 0.9600 . ?
C49A H49A 0.9600 . ?
C49A H49B 0.9600 . ?
C49A H49C 0.9600 . ?
C50A H50A 0.9600 . ?
C50A H50B 0.9600 . ?
C50A H50C 0.9600 . ?
C51A H51A 0.9600 . ?
C51A H51B 0.9600 . ?
C51A H51C 0.9600 . ?
C52A H52A 0.9600 . ?
C52A H52B 0.9600 . ?
C52A H52C 0.9600 . ?
C53A H53A 0.9600 . ?
C53A H53B 0.9600 . ?
C53A H53C 0.9600 . ?
C54A H54A 0.9600 . ?
C54A H54B 0.9600 . ?
C54A H54C 0.9600 . ?
C55A H55A 0.9600 . ?
C55A H55B 0.9600 . ?
C55A H55C 0.9600 . ?
C56A H56A 0.9600 . ?
C56A H56B 0.9600 . ?
C56A H56C 0.9600 . ?
C57A H57A 0.9600 . ?
C57A H57B 0.9600 . ?
C57A H57C 0.9600 . ?
P9B C47B 1.815(6) . ?
P9B C46B 1.815(6) . ?
P9B C48B 1.817(6) . ?
P10B C50B 1.809(6) . ?
P10B C49B 1.812(6) . ?
P10B C51B 1.816(6) . ?
P11B C53B 1.812(6) . ?
P11B C54B 1.815(6) . ?
P11B C52B 1.817(6) . ?
P12B C57B 1.816(6) . ?
P12B C56B 1.817(6) . ?
P12B C55B 1.818(6) . ?
C46B H46D 0.9600 . ?
C46B H46E 0.9600 . ?
C46B H46F 0.9600 . ?
C47B H47D 0.9600 . ?
C47B H47E 0.9600 . ?
C47B H47F 0.9600 . ?
C48B H48D 0.9600 . ?
C48B H48E 0.9600 . ?
C48B H48F 0.9600 . ?
C49B H49D 0.9600 . ?
C49B H49E 0.9600 . ?
C49B H49F 0.9600 . ?
C50B H50D 0.9600 . ?
C50B H50E 0.9600 . ?
C50B H50F 0.9600 . ?
C51B H51D 0.9600 . ?
C51B H51E 0.9600 . ?
C51B H51F 0.9600 . ?
C52B H52D 0.9600 . ?
C52B H52E 0.9600 . ?
C52B H52F 0.9600 . ?
C53B H53D 0.9600 . ?
C53B H53E 0.9600 . ?
C53B H53F 0.9600 . ?
C54B H54D 0.9600 . ?
C54B H54E 0.9600 . ?
C54B H54F 0.9600 . ?
C55B H55D 0.9600 . ?
C55B H55E 0.9600 . ?
C55B H55F 0.9600 . ?
C56B H56D 0.9600 . ?
C56B H56E 0.9600 . ?
C56B H56F 0.9600 . ?
C57B H57D 0.9600 . ?
C57B H57E 0.9600 . ?
C57B H57F 0.9600 . ?
Re4 C63 1.803(8) . ?
Re4 C58 2.192(8) . ?
Re4 P13 2.413(2) . ?
Re4 P16 2.420(2) . ?
Re4 P15 2.422(2) . ?
Re4 P14 2.445(2) . ?
P13 C67 1.810(10) . ?
P13 C65 1.819(11) . ?
P13 C66 1.864(10) . ?
P14 C70 1.779(10) . ?
P14 C69 1.828(10) . ?
P14 C68 1.835(9) . ?
P15 C72 1.806(11) . ?
P15 C71 1.822(10) . ?
P15 C73 1.854(9) . ?
P16 C76 1.790(8) . ?
P16 C75 1.792(9) . ?
P16 C74 1.822(10) . ?
Si4 C59 1.794(10) . ?
Si4 C62B 1.831(9) . ?
Si4 C60B 1.831(12) . ?
Si4 C60A 1.832(9) . ?
Si4 C61A 1.837(9) . ?
Si4 C62A 1.838(10) . ?
Si4 C61B 1.838(9) . ?
C58 C59 1.175(11) . ?
C60A H60A 0.9600 . ?
C60A H60B 0.9600 . ?
C60A H60C 0.9600 . ?
C61A H61A 0.9600 . ?
C61A H61B 0.9600 . ?
C61A H61C 0.9600 . ?
C62A H62A 0.9600 . ?
C62A H62B 0.9600 . ?
C62A H62C 0.9600 . ?
C60B H60D 0.9600 . ?
C60B H60E 0.9600 . ?
C60B H60F 0.9600 . ?
C61B H61D 0.9600 . ?
C61B H61E 0.9600 . ?
C61B H61F 0.9600 . ?
C62B H62D 0.9600 . ?
C62B H62E 0.9600 . ?
C62B H62F 0.9600 . ?
C63 C64 1.476(13) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
P17 F5 1.566(6) . ?
P17 F6 1.573(6) . ?
P17 F3 1.581(6) . ?
P17 F2 1.587(6) . ?
P17 F1 1.590(5) . ?
P17 F4 1.595(5) . ?
P18 F8 1.482(8) . ?
P18 F7 1.500(7) . ?
P18 F12 1.527(7) . ?
P18 F10 1.576(7) . ?
P18 F9 1.593(8) . ?
P18 F11 1.636(8) . ?
P19 F16 1.482(9) . ?
P19 F15 1.497(7) . ?
P19 F17 1.504(8) . ?
P19 F14 1.517(8) . ?
P19 F13 1.533(7) . ?
P19 F18 1.547(8) . ?
P20 F20 1.501(8) . ?
P20 F19 1.517(7) . ?
P20 F23 1.540(9) . ?
P20 F24 1.561(7) . ?
P20 F21 1.569(7) . ?
P20 F22 1.593(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
C6 Re1 C1 178.5(3) . . ?
C6 Re1 P2 100.0(2) . . ?
C1 Re1 P2 78.7(2) . . ?
C6 Re1 P3 86.2(2) . . ?
C1 Re1 P3 94.6(2) . . ?
P2 Re1 P3 90.76(8) . . ?
C6 Re1 P1 85.7(2) . . ?
C1 Re1 P1 93.6(2) . . ?
P2 Re1 P1 91.42(9) . . ?
P3 Re1 P1 171.84(8) . . ?
C6 Re1 P4 102.2(2) . . ?
C1 Re1 P4 79.1(2) . . ?
P2 Re1 P4 157.80(9) . . ?
P3 Re1 P4 90.22(9) . . ?
P1 Re1 P4 90.72(9) . . ?
C8 P1 C9 103.8(5) . . ?
C8 P1 C10 97.6(5) . . ?
C9 P1 C10 103.0(5) . . ?
C8 P1 Re1 114.4(4) . . ?
C9 P1 Re1 121.0(3) . . ?
C10 P1 Re1 113.9(3) . . ?
C13 P2 C11 102.5(5) . . ?
C13 P2 C12 102.4(5) . . ?
C11 P2 C12 98.5(5) . . ?
C13 P2 Re1 115.6(3) . . ?
C11 P2 Re1 117.5(3) . . ?
C12 P2 Re1 117.5(3) . . ?
C16 P3 C15 97.7(5) . . ?
C16 P3 C14 102.6(5) . . ?
C15 P3 C14 102.8(5) . . ?
C16 P3 Re1 116.1(3) . . ?
C15 P3 Re1 114.8(4) . . ?
C14 P3 Re1 119.7(3) . . ?
C19 P4 C18 105.0(5) . . ?
C19 P4 C17 102.1(5) . . ?
C18 P4 C17 97.2(5) . . ?
C19 P4 Re1 117.2(4) . . ?
C18 P4 Re1 115.0(3) . . ?
C17 P4 Re1 117.7(3) . . ?
C2 Si1 C3B 111.0(7) . . ?
C2 Si1 C5B 105.8(7) . . ?
C3B Si1 C5B 104.7(8) . . ?
C2 Si1 C4A 120.0(8) . . ?
C2 Si1 C4B 109.7(7) . . ?
C3B Si1 C4B 113.3(9) . . ?
C5B Si1 C4B 111.9(8) . . ?
C2 Si1 C5A 112.9(8) . . ?
C4A Si1 C5A 102.7(9) . . ?
C2 Si1 C3A 100.6(8) . . ?
C4A Si1 C3A 115.2(10) . . ?
C5A Si1 C3A 104.9(9) . . ?
C2 C1 Re1 171.2(8) . . ?
C1 C2 Si1 171.0(9) . . ?
Si1 C3A H3A1 109.5 . . ?
Si1 C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
Si1 C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
Si1 C4A H4A1 109.5 . . ?
Si1 C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
Si1 C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
Si1 C5A H5A1 109.5 . . ?
Si1 C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
Si1 C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
Si1 C3B H3B1 109.5 . . ?
Si1 C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
Si1 C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
Si1 C4B H4B1 109.5 . . ?
Si1 C4B H4B2 109.5 . . ?
H4B1 C4B H4B2 109.5 . . ?
Si1 C4B H4B3 109.5 . . ?
H4B1 C4B H4B3 109.5 . . ?
H4B2 C4B H4B3 109.5 . . ?
Si1 C5B H5B1 109.5 . . ?
Si1 C5B H5B2 109.5 . . ?
H5B1 C5B H5B2 109.5 . . ?
Si1 C5B H5B3 109.5 . . ?
H5B1 C5B H5B3 109.5 . . ?
H5B2 C5B H5B3 109.5 . . ?
C7 C6 Re1 174.3(8) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P1 C8 H8A 109.5 . . ?
P1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
P1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P1 C9 H9A 109.5 . . ?
P1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
P1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P1 C10 H10A 109.5 . . ?
P1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
P1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P2 C11 H11A 109.5 . . ?
P2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
P2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P2 C12 H12A 109.5 . . ?
P2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
P2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P2 C13 H13A 109.5 . . ?
P2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
P2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P3 C14 H14A 109.5 . . ?
P3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
P3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P3 C15 H15A 109.5 . . ?
P3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
P3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P3 C16 H16A 109.5 . . ?
P3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
P3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P4 C17 H17A 109.5 . . ?
P4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
P4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P4 C18 H18A 109.5 . . ?
P4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
P4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P4 C19 H19A 109.5 . . ?
P4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
P4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 Re2 C20 177.1(4) . . ?
C25 Re2 P8 88.6(3) . . ?
C20 Re2 P8 93.6(2) . . ?
C25 Re2 P6 82.9(3) . . ?
C20 Re2 P6 94.9(2) . . ?
P8 Re2 P6 171.54(9) . . ?
C25 Re2 P5 101.2(3) . . ?
C20 Re2 P5 76.9(2) . . ?
P8 Re2 P5 91.17(9) . . ?
P6 Re2 P5 90.70(10) . . ?
C25 Re2 P7 103.9(3) . . ?
C20 Re2 P7 78.0(2) . . ?
P8 Re2 P7 91.11(9) . . ?
P6 Re2 P7 90.70(10) . . ?
P5 Re2 P7 154.85(8) . . ?
C28 P5 C27 97.5(6) . . ?
C28 P5 C29 105.4(6) . . ?
C27 P5 C29 102.3(5) . . ?
C28 P5 Re2 116.6(4) . . ?
C27 P5 Re2 117.8(3) . . ?
C29 P5 Re2 114.8(4) . . ?
C31 P6 C30 103.6(6) . . ?
C31 P6 C32 103.0(5) . . ?
C30 P6 C32 97.0(6) . . ?
C31 P6 Re2 118.5(4) . . ?
C30 P6 Re2 115.2(4) . . ?
C32 P6 Re2 116.5(4) . . ?
C34 P7 C33 103.5(5) . . ?
C34 P7 C35 96.9(5) . . ?
C33 P7 C35 101.8(5) . . ?
C34 P7 Re2 116.7(3) . . ?
C33 P7 Re2 117.2(4) . . ?
C35 P7 Re2 117.5(3) . . ?
C36 P8 C37 102.1(5) . . ?
C36 P8 C38 95.4(5) . . ?
C37 P8 C38 103.1(5) . . ?
C36 P8 Re2 116.8(3) . . ?
C37 P8 Re2 119.6(3) . . ?
C38 P8 Re2 116.2(4) . . ?
C21 Si2 C22 107.8(5) . . ?
C21 Si2 C23 109.1(5) . . ?
C22 Si2 C23 110.9(6) . . ?
C21 Si2 C24 110.4(5) . . ?
C22 Si2 C24 107.7(6) . . ?
C23 Si2 C24 110.9(6) . . ?
C21 C20 Re2 177.3(9) . . ?
C20 C21 Si2 174.0(9) . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 Re2 177.8(8) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
P5 C27 H27A 109.5 . . ?
P5 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
P5 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
P5 C28 H28A 109.5 . . ?
P5 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
P5 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
P5 C29 H29A 109.5 . . ?
P5 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
P5 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
P6 C30 H30A 109.5 . . ?
P6 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
P6 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
P6 C31 H31A 109.5 . . ?
P6 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
P6 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
P6 C32 H32A 109.5 . . ?
P6 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
P6 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
P7 C33 H33A 109.5 . . ?
P7 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
P7 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
P7 C34 H34A 109.5 . . ?
P7 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
P7 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
P7 C35 H35A 109.5 . . ?
P7 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
P7 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
P8 C36 H36A 109.5 . . ?
P8 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
P8 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
P8 C37 H37A 109.5 . . ?
P8 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
P8 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
P8 C38 H38A 109.5 . . ?
P8 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
P8 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C44 Re3 C39 179.2(4) . . ?
C44 Re3 P10B 98.7(3) . . ?
C39 Re3 P10B 81.1(3) . . ?
C44 Re3 P12A 86.8(3) . . ?
C39 Re3 P12A 93.2(3) . . ?
P10B Re3 P12A 155.9(2) . . ?
C44 Re3 P9A 99.8(3) . . ?
C39 Re3 P9A 80.9(3) . . ?
P10B Re3 P9A 110.19(19) . . ?
P12A Re3 P9A 91.77(18) . . ?
C44 Re3 P11B 82.1(3) . . ?
C39 Re3 P11B 97.2(3) . . ?
P10B Re3 P11B 91.3(2) . . ?
P12A Re3 P11B 66.04(18) . . ?
P9A Re3 P11B 157.7(2) . . ?
C44 Re3 P9B 88.3(3) . . ?
C39 Re3 P9B 92.4(3) . . ?
P10B Re3 P9B 92.5(2) . . ?
P12A Re3 P9B 111.2(2) . . ?
P9A Re3 P9B 23.09(16) . . ?
P11B Re3 P9B 170.1(2) . . ?
C44 Re3 P10A 87.0(3) . . ?
C39 Re3 P10A 93.1(3) . . ?
P10B Re3 P10A 25.05(16) . . ?
P12A Re3 P10A 173.60(16) . . ?
P9A Re3 P10A 90.69(18) . . ?
P11B Re3 P10A 111.64(18) . . ?
P9B Re3 P10A 70.0(2) . . ?
C44 Re3 P11A 101.6(3) . . ?
C39 Re3 P11A 77.7(3) . . ?
P10B Re3 P11A 65.8(2) . . ?
P12A Re3 P11A 90.14(17) . . ?
P9A Re3 P11A 158.57(18) . . ?
P11B Re3 P11A 30.21(16) . . ?
P9B Re3 P11A 157.1(2) . . ?
P10A Re3 P11A 89.73(16) . . ?
C44 Re3 P12B 100.5(3) . . ?
C39 Re3 P12B 79.7(2) . . ?
P10B Re3 P12B 160.7(2) . . ?
P12A Re3 P12B 25.61(14) . . ?
P9A Re3 P12B 68.3(2) . . ?
P11B Re3 P12B 89.44(19) . . ?
P9B Re3 P12B 89.9(2) . . ?
P10A Re3 P12B 158.52(17) . . ?
P11A Re3 P12B 108.14(17) . . ?
C43 Si3 C42 107.0(7) . . ?
C43 Si3 C41 108.6(6) . . ?
C42 Si3 C41 108.8(7) . . ?
C43 Si3 C40 109.7(5) . . ?
C42 Si3 C40 111.7(6) . . ?
C41 Si3 C40 110.9(5) . . ?
C40 C39 Re3 169.7(10) . . ?
C39 C40 Si3 170.8(11) . . ?
Si3 C41 H41A 109.5 . . ?
Si3 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si3 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si3 C42 H42A 109.5 . . ?
Si3 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si3 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si3 C43 H43A 109.5 . . ?
Si3 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si3 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 Re3 175.5(9) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46A P9A C47A 104.7(12) . . ?
C46A P9A C48A 92.4(12) . . ?
C47A P9A C48A 106.1(9) . . ?
C46A P9A Re3 123.0(12) . . ?
C47A P9A Re3 111.3(7) . . ?
C48A P9A Re3 116.9(8) . . ?
C50A P10A C49A 109.7(13) . . ?
C50A P10A C51A 89.1(10) . . ?
C49A P10A C51A 100.1(10) . . ?
C50A P10A Re3 116.7(10) . . ?
C49A P10A Re3 120.3(9) . . ?
C51A P10A Re3 115.5(7) . . ?
C53A P11A C52A 101.7(9) . . ?
C53A P11A C54A 100.8(10) . . ?
C52A P11A C54A 100.2(10) . . ?
C53A P11A Re3 116.9(7) . . ?
C52A P11A Re3 117.0(6) . . ?
C54A P11A Re3 117.3(7) . . ?
C57A P12A C56A 95.1(9) . . ?
C57A P12A C55A 103.0(9) . . ?
C56A P12A C55A 102.3(9) . . ?
C57A P12A Re3 120.1(7) . . ?
C56A P12A Re3 112.2(7) . . ?
C55A P12A Re3 120.0(7) . . ?
P9A C46A H46A 109.5 . . ?
P9A C46A H46B 109.5 . . ?
H46A C46A H46B 109.5 . . ?
P9A C46A H46C 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
P9A C47A H47A 109.5 . . ?
P9A C47A H47B 109.5 . . ?
H47A C47A H47B 109.5 . . ?
P9A C47A H47C 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
P9A C48A H48A 109.5 . . ?
P9A C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
P9A C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
P10A C49A H49A 109.5 . . ?
P10A C49A H49B 109.5 . . ?
H49A C49A H49B 109.5 . . ?
P10A C49A H49C 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
P10A C50A H50A 109.5 . . ?
P10A C50A H50B 109.5 . . ?
H50A C50A H50B 109.5 . . ?
P10A C50A H50C 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
P10A C51A H51A 109.5 . . ?
P10A C51A H51B 109.5 . . ?
H51A C51A H51B 109.5 . . ?
P10A C51A H51C 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
P11A C52A H52A 109.5 . . ?
P11A C52A H52B 109.5 . . ?
H52A C52A H52B 109.5 . . ?
P11A C52A H52C 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
P11A C53A H53A 109.5 . . ?
P11A C53A H53B 109.5 . . ?
H53A C53A H53B 109.5 . . ?
P11A C53A H53C 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
P11A C54A H54A 109.5 . . ?
P11A C54A H54B 109.5 . . ?
H54A C54A H54B 109.5 . . ?
P11A C54A H54C 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
P12A C55A H55A 109.5 . . ?
P12A C55A H55B 109.5 . . ?
H55A C55A H55B 109.5 . . ?
P12A C55A H55C 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
P12A C56A H56A 109.5 . . ?
P12A C56A H56B 109.5 . . ?
H56A C56A H56B 109.5 . . ?
P12A C56A H56C 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
P12A C57A H57A 109.5 . . ?
P12A C57A H57B 109.5 . . ?
H57A C57A H57B 109.5 . . ?
P12A C57A H57C 109.5 . . ?
H57A C57A H57C 109.5 . . ?
H57B C57A H57C 109.5 . . ?
C47B P9B C46B 106.0(18) . . ?
C47B P9B C48B 96.8(12) . . ?
C46B P9B C48B 105.2(15) . . ?
C47B P9B Re3 116.8(9) . . ?
C46B P9B Re3 111.5(14) . . ?
C48B P9B Re3 118.9(10) . . ?
C50B P10B C49B 105.5(17) . . ?
C50B P10B C51B 93.5(14) . . ?
C49B P10B C51B 93.6(14) . . ?
C50B P10B Re3 122.6(14) . . ?
C49B P10B Re3 117.5(12) . . ?
C51B P10B Re3 118.3(10) . . ?
C53B P11B C54B 102.1(12) . . ?
C53B P11B C52B 103.0(11) . . ?
C54B P11B C52B 96.6(12) . . ?
C53B P11B Re3 120.7(9) . . ?
C54B P11B Re3 118.1(8) . . ?
C52B P11B Re3 112.8(8) . . ?
C57B P12B C56B 103.7(12) . . ?
C57B P12B C55B 94.5(11) . . ?
C56B P12B C55B 104.3(12) . . ?
C57B P12B Re3 117.3(8) . . ?
C56B P12B Re3 117.0(9) . . ?
C55B P12B Re3 116.9(9) . . ?
P9B C46B H46D 109.5 . . ?
P9B C46B H46E 109.5 . . ?
H46D C46B H46E 109.5 . . ?
P9B C46B H46F 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
P9B C47B H47D 109.5 . . ?
P9B C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
P9B C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
P9B C48B H48D 109.5 . . ?
P9B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
P9B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
P10B C49B H49D 109.5 . . ?
P10B C49B H49E 109.5 . . ?
H49D C49B H49E 109.5 . . ?
P10B C49B H49F 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
P10B C50B H50D 109.5 . . ?
P10B C50B H50E 109.5 . . ?
H50D C50B H50E 109.5 . . ?
P10B C50B H50F 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
P10B C51B H51D 109.5 . . ?
P10B C51B H51E 109.5 . . ?
H51D C51B H51E 109.5 . . ?
P10B C51B H51F 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51E C51B H51F 109.5 . . ?
P11B C52B H52D 109.5 . . ?
P11B C52B H52E 109.5 . . ?
H52D C52B H52E 109.5 . . ?
P11B C52B H52F 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
P11B C53B H53D 109.5 . . ?
P11B C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?
P11B C53B H53F 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
P11B C54B H54D 109.5 . . ?
P11B C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
P11B C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
P12B C55B H55D 109.5 . . ?
P12B C55B H55E 109.5 . . ?
H55D C55B H55E 109.5 . . ?
P12B C55B H55F 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
P12B C56B H56D 109.5 . . ?
P12B C56B H56E 109.5 . . ?
H56D C56B H56E 109.5 . . ?
P12B C56B H56F 109.5 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?
P12B C57B H57D 109.5 . . ?
P12B C57B H57E 109.5 . . ?
H57D C57B H57E 109.5 . . ?
P12B C57B H57F 109.5 . . ?
H57D C57B H57F 109.5 . . ?
H57E C57B H57F 109.5 . . ?
C63 Re4 C58 179.7(4) . . ?
C63 Re4 P13 85.1(3) . . ?
C58 Re4 P13 95.3(2) . . ?
C63 Re4 P16 101.1(3) . . ?
C58 Re4 P16 78.9(2) . . ?
P13 Re4 P16 91.21(9) . . ?
C63 Re4 P15 87.5(3) . . ?
C58 Re4 P15 92.1(2) . . ?
P13 Re4 P15 172.58(9) . . ?
P16 Re4 P15 90.60(9) . . ?
C63 Re4 P14 101.0(3) . . ?
C58 Re4 P14 78.9(2) . . ?
P13 Re4 P14 90.06(8) . . ?
P16 Re4 P14 157.83(8) . . ?
P15 Re4 P14 90.97(8) . . ?
C67 P13 C65 102.0(6) . . ?
C67 P13 C66 95.3(5) . . ?
C65 P13 C66 103.8(6) . . ?
C67 P13 Re4 117.1(4) . . ?
C65 P13 Re4 119.9(4) . . ?
C66 P13 Re4 115.1(4) . . ?
C70 P14 C69 102.0(5) . . ?
C70 P14 C68 96.8(4) . . ?
C69 P14 C68 101.9(5) . . ?
C70 P14 Re4 118.2(4) . . ?
C69 P14 Re4 116.6(4) . . ?
C68 P14 Re4 118.0(3) . . ?
C72 P15 C71 104.3(6) . . ?
C72 P15 C73 94.7(5) . . ?
C71 P15 C73 102.7(5) . . ?
C72 P15 Re4 115.0(4) . . ?
C71 P15 Re4 118.4(3) . . ?
C73 P15 Re4 118.3(4) . . ?
C76 P16 C75 102.8(5) . . ?
C76 P16 C74 103.2(5) . . ?
C75 P16 C74 97.2(5) . . ?
C76 P16 Re4 116.6(3) . . ?
C75 P16 Re4 117.3(3) . . ?
C74 P16 Re4 116.9(4) . . ?
C59 Si4 C62B 113.1(6) . . ?
C59 Si4 C60B 113.5(6) . . ?
C62B Si4 C60B 108.3(4) . . ?
C59 Si4 C60A 115.2(8) . . ?
C59 Si4 C61A 107.3(8) . . ?
C60A Si4 C61A 107.9(5) . . ?
C59 Si4 C62A 111.1(8) . . ?
C60A Si4 C62A 107.9(5) . . ?
C61A Si4 C62A 107.2(5) . . ?
C59 Si4 C61B 105.6(6) . . ?
C62B Si4 C61B 108.2(5) . . ?
C60B Si4 C61B 107.8(4) . . ?
C59 C58 Re4 176.7(9) . . ?
C58 C59 Si4 172.7(9) . . ?
Si4 C60A H60A 109.5 . . ?
Si4 C60A H60B 109.5 . . ?
H60A C60A H60B 109.5 . . ?
Si4 C60A H60C 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
Si4 C61A H61A 109.5 . . ?
Si4 C61A H61B 109.5 . . ?
H61A C61A H61B 109.5 . . ?
Si4 C61A H61C 109.5 . . ?
H61A C61A H61C 109.5 . . ?
H61B C61A H61C 109.5 . . ?
Si4 C62A H62A 109.5 . . ?
Si4 C62A H62B 109.5 . . ?
H62A C62A H62B 109.5 . . ?
Si4 C62A H62C 109.5 . . ?
H62A C62A H62C 109.5 . . ?
H62B C62A H62C 109.5 . . ?
Si4 C60B H60D 109.5 . . ?
Si4 C60B H60E 109.5 . . ?
H60D C60B H60E 109.5 . . ?
Si4 C60B H60F 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?
Si4 C61B H61D 109.5 . . ?
Si4 C61B H61E 109.5 . . ?
H61D C61B H61E 109.5 . . ?
Si4 C61B H61F 109.5 . . ?
H61D C61B H61F 109.5 . . ?
H61E C61B H61F 109.5 . . ?
Si4 C62B H62D 109.5 . . ?
Si4 C62B H62E 109.5 . . ?
H62D C62B H62E 109.5 . . ?
Si4 C62B H62F 109.5 . . ?
H62D C62B H62F 109.5 . . ?
H62E C62B H62F 109.5 . . ?
C64 C63 Re4 178.2(9) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
P13 C65 H65A 109.5 . . ?
P13 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
P13 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
P13 C66 H66A 109.5 . . ?
P13 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
P13 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
P13 C67 H67A 109.5 . . ?
P13 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
P13 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
P14 C68 H68A 109.5 . . ?
P14 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
P14 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
P14 C69 H69A 109.5 . . ?
P14 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
P14 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
P14 C70 H70A 109.5 . . ?
P14 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
P14 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
P15 C71 H71A 109.5 . . ?
P15 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
P15 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
P15 C72 H72A 109.5 . . ?
P15 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
P15 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
P15 C73 H73A 109.5 . . ?
P15 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
P15 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
P16 C74 H74A 109.5 . . ?
P16 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
P16 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
P16 C75 H75A 109.5 . . ?
P16 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
P16 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
P16 C76 H76A 109.5 . . ?
P16 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
P16 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
F5 P17 F6 90.6(4) . . ?
F5 P17 F3 88.9(3) . . ?
F6 P17 F3 179.5(4) . . ?
F5 P17 F2 178.9(4) . . ?
F6 P17 F2 90.3(4) . . ?
F3 P17 F2 90.2(4) . . ?
F5 P17 F1 91.1(3) . . ?
F6 P17 F1 89.6(3) . . ?
F3 P17 F1 90.5(3) . . ?
F2 P17 F1 88.5(3) . . ?
F5 P17 F4 89.7(3) . . ?
F6 P17 F4 90.1(3) . . ?
F3 P17 F4 89.8(3) . . ?
F2 P17 F4 90.7(3) . . ?
F1 P17 F4 179.2(3) . . ?
F8 P18 F7 93.6(6) . . ?
F8 P18 F12 98.4(6) . . ?
F7 P18 F12 90.1(5) . . ?
F8 P18 F10 92.7(5) . . ?
F7 P18 F10 172.4(6) . . ?
F12 P18 F10 93.2(5) . . ?
F8 P18 F9 89.0(6) . . ?
F7 P18 F9 89.6(5) . . ?
F12 P18 F9 172.6(6) . . ?
F10 P18 F9 86.4(5) . . ?
F8 P18 F11 177.0(5) . . ?
F7 P18 F11 87.7(5) . . ?
F12 P18 F11 84.4(5) . . ?
F10 P18 F11 85.8(5) . . ?
F9 P18 F11 88.3(5) . . ?
F16 P19 F15 90.7(6) . . ?
F16 P19 F17 87.6(6) . . ?
F15 P19 F17 87.3(6) . . ?
F16 P19 F14 173.8(8) . . ?
F15 P19 F14 85.0(6) . . ?
F17 P19 F14 96.6(6) . . ?
F16 P19 F13 89.3(6) . . ?
F15 P19 F13 178.7(6) . . ?
F17 P19 F13 94.0(6) . . ?
F14 P19 F13 94.9(6) . . ?
F16 P19 F18 90.1(6) . . ?
F15 P19 F18 93.8(6) . . ?
F17 P19 F18 177.5(6) . . ?
F14 P19 F18 85.7(6) . . ?
F13 P19 F18 84.9(5) . . ?
F20 P20 F19 88.7(6) . . ?
F20 P20 F23 173.8(6) . . ?
F19 P20 F23 97.4(6) . . ?
F20 P20 F24 88.1(5) . . ?
F19 P20 F24 92.8(4) . . ?
F23 P20 F24 92.6(5) . . ?
F20 P20 F21 93.6(5) . . ?
F19 P20 F21 88.3(4) . . ?
F23 P20 F21 85.6(5) . . ?
F24 P20 F21 178.0(5) . . ?
F20 P20 F22 90.1(6) . . ?
F19 P20 F22 178.5(6) . . ?
F23 P20 F22 83.8(5) . . ?
F24 P20 F22 88.2(4) . . ?
F21 P20 F22 90.8(4) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         3.772
_refine_diff_density_min         -1.118
_refine_diff_density_rms         0.129
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
####################################################################### 
# 
# 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_5_ccdc859305
_database_code_depnum_ccdc_archive 'CCDC 859305'
_audit_update_record             
;
2015-08-05 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;
_publcif_datablock.id            {ce35e7e9-0fe1-4c05-b661-a2c78108b864}

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H94 P8 Re2 Si2, 2(F6 P)'
_chemical_formula_sum            'C38 H94 F12 P10 Re2 Si2'
_chemical_formula_weight         1517.43

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1955(2)
_cell_length_b                   10.4458(1)
_cell_length_c                   15.8038(3)
_cell_angle_alpha                90.942(1)
_cell_angle_beta                 108.673(1)
_cell_angle_gamma                91.938(1)
_cell_volume                     1592.94(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    183(2)
_cell_measurement_reflns_used    31690
_cell_measurement_theta_min      2.3405
_cell_measurement_theta_max      34.4907

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            'light brown'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             758
_exptl_absorpt_coefficient_mu    4.145
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.308
_exptl_absorpt_correction_T_max  0.717
_exptl_absorpt_process_details   
;
CrysAlisPro, Version 1.171.33.34d (Oxford Diffraction, 2009)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           ?

_diffrn_ambient_temperature      183(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
; Oxford Diffraction (2007). Oxford Diffraction Ltd., 
Xcalibur CCD system
;
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_standards_number         2
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  30
_diffrn_standards_decay_%        0
_diffrn_reflns_number            45347
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.41
_diffrn_reflns_theta_max         32.58
_reflns_number_total             11599
_reflns_number_gt                10329
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, version 1.171.33.34d (Oxford Diffraction, 2009)
;
_computing_cell_refinement       
;
CrysAlisPro, version 1.171.33.34d
;
_computing_data_reduction        
;
CrysAlisPro, version 1.171.33.34d
;
_computing_structure_solution    
; SHELXS97 (Sheldrick, 2008) 
;
_computing_structure_refinement  
; SHELXL97 (Sheldrick, 2008)
;
_computing_molecular_graphics    
;
ORTEP-3 for Windows (Farrugia, 1997) and/or Mercury (Macrae et
al., 2006)
;
_computing_publication_material  
; 
WinGX (Farrugia, 1999), PLATON for Windows (Spek, 2003) and
publCIF (Westrip, 2010)
;

_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.

The asymmetric unit contains one half of the dicationic rhenium species (the
other half is related by a center of inversion) and one PF₆⁻ counter-ion.
All hydrogen positions were calculated after each cycle of refinement using a
riding model with C-H distances in the range 0.98 -- 0.99 Å and their
isotropic displacement parameters constrained to 1.2 (CH₂) or 1.5
times (CH₃) the value of Ueq of the carbon atom it binds to. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0287P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11599
_refine_ls_number_parameters     304
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0215
_refine_ls_wR_factor_ref         0.0503
_refine_ls_wR_factor_gt          0.0497
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_restrained_S_all      0.973
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9578(2) 0.39154(19) 0.89509(13) 0.0271(4) Uani 1 1 d . . .
C2 C 1.0169(3) 0.4322(2) 0.99112(15) 0.0420(6) Uani 1 1 d . . .
H2A H 1.1188 0.4255 1.0104 0.050 Uiso 1 1 calc R . .
H2B H 0.9804 0.3731 1.0273 0.050 Uiso 1 1 calc R . .
C3 C 0.8093(2) 0.23289(19) 0.65190(13) 0.0293(4) Uani 1 1 d . . .
C4 C 0.7701(3) 0.1820(2) 0.57775(14) 0.0353(5) Uani 1 1 d . . .
C5 C 0.7583(3) -0.0556(2) 0.46344(18) 0.0493(6) Uani 1 1 d . . .
H5A H 0.8583 -0.0656 0.4898 0.074 Uiso 1 1 calc R . .
H5B H 0.7270 -0.0902 0.4019 0.074 Uiso 1 1 calc R . .
H5C H 0.7096 -0.1020 0.4986 0.074 Uiso 1 1 calc R . .
C6 C 0.5319(3) 0.1400(3) 0.40733(19) 0.0573(8) Uani 1 1 d . . .
H6A H 0.4777 0.0751 0.4274 0.086 Uiso 1 1 calc R . .
H6B H 0.5107 0.1311 0.3424 0.086 Uiso 1 1 calc R . .
H6C H 0.5084 0.2256 0.4226 0.086 Uiso 1 1 calc R . .
C7 C 0.8241(4) 0.2075(3) 0.4046(2) 0.0672(9) Uani 1 1 d . . .
H7A H 0.8100 0.2994 0.4089 0.101 Uiso 1 1 calc R . .
H7B H 0.7943 0.1794 0.3416 0.101 Uiso 1 1 calc R . .
H7C H 0.9225 0.1911 0.4323 0.101 Uiso 1 1 calc R . .
C8 C 0.7429(3) 0.6408(2) 0.75729(18) 0.0409(5) Uani 1 1 d . . .
H8A H 0.6855 0.7014 0.7161 0.061 Uiso 1 1 calc R . .
H8B H 0.8380 0.6767 0.7817 0.061 Uiso 1 1 calc R . .
H8C H 0.7052 0.6254 0.8062 0.061 Uiso 1 1 calc R . .
C9 C 0.5577(2) 0.4497(3) 0.64619(18) 0.0482(6) Uani 1 1 d . . .
H9A H 0.5157 0.4343 0.6930 0.072 Uiso 1 1 calc R . .
H9B H 0.5457 0.3723 0.6082 0.072 Uiso 1 1 calc R . .
H9C H 0.5127 0.5208 0.6099 0.072 Uiso 1 1 calc R . .
C10 C 0.7766(3) 0.5405(2) 0.59608(17) 0.0441(6) Uani 1 1 d . . .
H10A H 0.7095 0.6036 0.5661 0.066 Uiso 1 1 calc R . .
H10B H 0.7680 0.4659 0.5560 0.066 Uiso 1 1 calc R . .
H10C H 0.8706 0.5791 0.6118 0.066 Uiso 1 1 calc R . .
C11 C 0.6168(2) 0.3680(2) 0.87789(18) 0.0416(5) Uani 1 1 d . . .
H11A H 0.5721 0.4269 0.8306 0.062 Uiso 1 1 calc R . .
H11B H 0.6869 0.4155 0.9265 0.062 Uiso 1 1 calc R . .
H11C H 0.5470 0.3282 0.9008 0.062 Uiso 1 1 calc R . .
C12 C 0.5557(2) 0.1496(2) 0.75652(18) 0.0468(6) Uani 1 1 d . . .
H12A H 0.5916 0.0783 0.7306 0.070 Uiso 1 1 calc R . .
H12B H 0.5023 0.2039 0.7087 0.070 Uiso 1 1 calc R . .
H12C H 0.4957 0.1158 0.7892 0.070 Uiso 1 1 calc R . .
C13 C 0.7483(2) 0.1434(2) 0.92997(15) 0.0359(5) Uani 1 1 d . . .
H13A H 0.6659 0.1194 0.9462 0.054 Uiso 1 1 calc R . .
H13B H 0.8156 0.1909 0.9801 0.054 Uiso 1 1 calc R . .
H13C H 0.7899 0.0659 0.9160 0.054 Uiso 1 1 calc R . .
C14 C 0.8906(3) -0.0220(2) 0.7807(2) 0.0486(6) Uani 1 1 d . . .
H14A H 0.9485 -0.0967 0.7882 0.073 Uiso 1 1 calc R . .
H14B H 0.8298 -0.0198 0.7186 0.073 Uiso 1 1 calc R . .
H14C H 0.8342 -0.0279 0.8205 0.073 Uiso 1 1 calc R . .
C15 C 1.1128(3) 0.0977(3) 0.92116(18) 0.0495(6) Uani 1 1 d . . .
H15A H 1.1640 0.0198 0.9217 0.074 Uiso 1 1 calc R . .
H15B H 1.0564 0.0880 0.9607 0.074 Uiso 1 1 calc R . .
H15C H 1.1784 0.1711 0.9420 0.074 Uiso 1 1 calc R . .
C16 C 1.1118(3) 0.0859(3) 0.7408(2) 0.0536(7) Uani 1 1 d . . .
H16A H 1.1919 0.1465 0.7564 0.080 Uiso 1 1 calc R . .
H16B H 1.0589 0.0923 0.6773 0.080 Uiso 1 1 calc R . .
H16C H 1.1438 -0.0014 0.7527 0.080 Uiso 1 1 calc R . .
C17 C 1.2545(2) 0.3954(3) 0.8385(2) 0.0586(8) Uani 1 1 d . . .
H17A H 1.3290 0.4427 0.8242 0.088 Uiso 1 1 calc R . .
H17B H 1.2696 0.3033 0.8374 0.088 Uiso 1 1 calc R . .
H17C H 1.2543 0.4222 0.8982 0.088 Uiso 1 1 calc R . .
C18 C 1.1012(2) 0.6030(2) 0.76970(19) 0.0433(6) Uani 1 1 d . . .
H18A H 1.0997 0.6276 0.8295 0.065 Uiso 1 1 calc R . .
H18B H 1.0227 0.6396 0.7245 0.065 Uiso 1 1 calc R . .
H18C H 1.1880 0.6354 0.7622 0.065 Uiso 1 1 calc R . .
C19 C 1.1200(3) 0.4026(3) 0.6501(2) 0.0567(8) Uani 1 1 d . . .
H19A H 1.2072 0.4469 0.6520 0.085 Uiso 1 1 calc R . .
H19B H 1.0436 0.4363 0.6017 0.085 Uiso 1 1 calc R . .
H19C H 1.1257 0.3106 0.6394 0.085 Uiso 1 1 calc R . .
F1 F 0.6173(2) 0.68098(17) 0.93377(12) 0.0710(5) Uani 1 1 d . . .
F2 F 0.5994(2) 0.85287(16) 0.85127(14) 0.0729(5) Uani 1 1 d . . .
F3 F 0.53810(19) 0.85948(18) 0.97682(13) 0.0725(6) Uani 1 1 d . . .
F4 F 0.3750(2) 0.8635(2) 0.84092(16) 0.1001(8) Uani 1 1 d . . .
F5 F 0.3914(2) 0.6923(2) 0.92362(13) 0.0883(7) Uani 1 1 d . . .
F6 F 0.45298(15) 0.68283(15) 0.79991(10) 0.0501(4) Uani 1 1 d . . .
Si1 Si 0.72048(7) 0.11745(6) 0.46348(4) 0.03338(13) Uani 1 1 d . . .
P1 P 0.74269(5) 0.49026(5) 0.69752(4) 0.02748(10) Uani 1 1 d . . .
P2 P 0.69929(5) 0.24384(5) 0.83261(3) 0.02450(9) Uani 1 1 d . . .
P3 P 1.00106(6) 0.12389(5) 0.80835(4) 0.02964(11) Uani 1 1 d . . .
P4 P 1.08881(6) 0.42875(5) 0.75655(4) 0.03189(11) Uani 1 1 d . . .
P5 P 0.49544(6) 0.77356(6) 0.88856(4) 0.03536(12) Uani 1 1 d . . .
Re1 Re 0.888835(7) 0.326908(6) 0.783802(4) 0.01716(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.491(3) . ?
C1 Re1 1.7833(19) . ?
C2 C2 1.513(4) 2_767 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.217(3) . ?
C3 Re1 2.183(2) . ?
C4 Si1 1.823(2) . ?
C5 Si1 1.861(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 Si1 1.866(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 Si1 1.859(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 P1 1.821(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 P1 1.830(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 P1 1.826(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 P2 1.825(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 P2 1.815(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 P2 1.820(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 P3 1.825(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 P3 1.813(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 P3 1.832(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 P4 1.819(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 P4 1.824(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 P4 1.828(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
F1 P5 1.5889(17) . ?
F2 P5 1.5853(17) . ?
F3 P5 1.5762(17) . ?
F4 P5 1.570(2) . ?
F5 P5 1.5760(18) . ?
F6 P5 1.6090(15) . ?
P1 Re1 2.4370(5) . ?
P2 Re1 2.4383(5) . ?
P3 Re1 2.4215(5) . ?
P4 Re1 2.4299(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 Re1 174.30(18) . . ?
C1 C2 C2 112.7(2) . 2_767 ?
C1 C2 H2A 109.0 . . ?
C2 C2 H2A 109.0 2_767 . ?
C1 C2 H2B 109.0 . . ?
C2 C2 H2B 109.0 2_767 . ?
H2A C2 H2B 107.8 . . ?
C4 C3 Re1 177.3(2) . . ?
C3 C4 Si1 174.7(2) . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P1 C8 H8A 109.5 . . ?
P1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
P1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P1 C9 H9A 109.5 . . ?
P1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
P1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P1 C10 H10A 109.5 . . ?
P1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
P1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P2 C11 H11A 109.5 . . ?
P2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
P2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P2 C12 H12A 109.5 . . ?
P2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
P2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P2 C13 H13A 109.5 . . ?
P2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
P2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P3 C14 H14A 109.5 . . ?
P3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
P3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P3 C15 H15A 109.5 . . ?
P3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
P3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P3 C16 H16A 109.5 . . ?
P3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
P3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P4 C17 H17A 109.5 . . ?
P4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
P4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P4 C18 H18A 109.5 . . ?
P4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
P4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P4 C19 H19A 109.5 . . ?
P4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
P4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C4 Si1 C7 107.68(13) . . ?
C4 Si1 C5 110.21(12) . . ?
C7 Si1 C5 109.45(15) . . ?
C4 Si1 C6 109.18(12) . . ?
C7 Si1 C6 109.99(17) . . ?
C5 Si1 C6 110.29(13) . . ?
C8 P1 C10 103.50(12) . . ?
C8 P1 C9 102.78(12) . . ?
C10 P1 C9 97.18(13) . . ?
C8 P1 Re1 115.81(8) . . ?
C10 P1 Re1 116.94(9) . . ?
C9 P1 Re1 117.86(8) . . ?
C12 P2 C13 101.65(12) . . ?
C12 P2 C11 104.34(13) . . ?
C13 P2 C11 97.82(11) . . ?
C12 P2 Re1 120.73(10) . . ?
C13 P2 Re1 115.92(7) . . ?
C11 P2 Re1 113.26(8) . . ?
C15 P3 C14 103.13(13) . . ?
C15 P3 C16 102.70(14) . . ?
C14 P3 C16 97.10(13) . . ?
C15 P3 Re1 116.18(9) . . ?
C14 P3 Re1 117.60(9) . . ?
C16 P3 Re1 117.25(9) . . ?
C17 P4 C18 97.90(13) . . ?
C17 P4 C19 103.12(15) . . ?
C18 P4 C19 102.59(13) . . ?
C17 P4 Re1 114.62(9) . . ?
C18 P4 Re1 114.90(8) . . ?
C19 P4 Re1 120.57(10) . . ?
F4 P5 F5 89.29(15) . . ?
F4 P5 F3 91.74(12) . . ?
F5 P5 F3 89.94(11) . . ?
F4 P5 F2 90.83(13) . . ?
F5 P5 F2 178.59(11) . . ?
F3 P5 F2 91.46(11) . . ?
F4 P5 F1 178.20(12) . . ?
F5 P5 F1 91.36(13) . . ?
F3 P5 F1 89.94(10) . . ?
F2 P5 F1 88.48(12) . . ?
F4 P5 F6 89.42(11) . . ?
F5 P5 F6 89.30(9) . . ?
F3 P5 F6 178.61(11) . . ?
F2 P5 F6 89.29(9) . . ?
F1 P5 F6 88.91(9) . . ?
C1 Re1 C3 175.45(8) . . ?
C1 Re1 P3 97.93(7) . . ?
C3 Re1 P3 77.72(6) . . ?
C1 Re1 P4 86.77(7) . . ?
C3 Re1 P4 94.60(6) . . ?
P3 Re1 P4 91.000(19) . . ?
C1 Re1 P1 105.86(7) . . ?
C3 Re1 P1 78.50(6) . . ?
P3 Re1 P1 156.20(2) . . ?
P4 Re1 P1 89.795(19) . . ?
C1 Re1 P2 84.61(7) . . ?
C3 Re1 P2 94.13(6) . . ?
P3 Re1 P2 91.815(18) . . ?
P4 Re1 P2 171.217(18) . . ?
P1 Re1 P2 90.981(18) . . ?


_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        32.58
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.510
_refine_diff_density_min         -1.090
_refine_diff_density_rms         0.100
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6_ccdc859306
_database_code_depnum_ccdc_archive 'CCDC 859306'
_audit_update_record             
;
2015-08-05 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;
_publcif_datablock.id            {cc2ee9a9-d781-41d4-b4af-4d9e1d65122d}

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H92 P8 Re2 Si2'
_chemical_formula_sum            'C38 H92 P8 Re2 Si2'
_chemical_formula_weight         1225.48

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'
Si Si 0.0817 0.0704 '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           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.5085(11)
_cell_length_b                   9.9898(4)
_cell_length_c                   18.9014(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.969(5)
_cell_angle_gamma                90.00
_cell_volume                     2921.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    183(2)
_cell_measurement_reflns_used    12487
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      34.57

_exptl_crystal_description       tablet
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1236
_exptl_absorpt_coefficient_mu    4.422
_exptl_absorpt_correction_T_min  0.412
_exptl_absorpt_correction_T_max  0.719
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Version 1.171.33.55 (Oxford Diffraction, 2010)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           ?

_diffrn_ambient_temperature      183(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
; Goniometer Xcalibur, detector: Ruby
Oxford Diffraction (2007). Oxford Diffraction Ltd.,
Xcalibur CCD system
;
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            60610
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.45
_diffrn_reflns_theta_max         32.58
_reflns_number_total             10640
_reflns_number_gt                8371
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, version 1.171.33.55 (Oxford Diffraction, 2010)
;
_computing_cell_refinement       
;
CrysAlisPro, version 1.171.33.55
;
_computing_data_reduction        
;
CrysAlisPro, version 1.171.33.55
;
_computing_structure_solution    
; SHELXS97 (Sheldrick, 2008) 
;
_computing_structure_refinement  
; SHELXL97 (Sheldrick, 2008)
;
_computing_molecular_graphics    
;
ORTEP-3 for Windows (Farrugia, 1997) and/or Mercury (Macrae et
al.,
2006)
;
_computing_publication_material  
; 
WinGX (Farrugia, 1999), PLATON for Windows (Spek, 2003) and
publCIF (Westrip, 2010)
;

_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.

All hydrogen positions were calculated after each cycle of refinement using a
riding model, with C-H = 0.93 Å and Uiso(H) = 1.2Ueq(C)
for aromatic H atoms, and with C-H = 0.96 Å and Uiso(H) =
1.5Ueq(C) for methyl H atoms. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0317P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10640
_refine_ls_number_parameters     241
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0623
_refine_ls_wR_factor_gt          0.0600
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.09912(14) 0.0445(2) 0.45518(12) 0.0275(4) Uani 1 1 d . . .
C2 C 0.03021(15) -0.0234(2) 0.47440(13) 0.0343(5) Uani 1 1 d . . .
H2 H 0.0197 -0.1068 0.4537 0.041 Uiso 1 1 calc R . .
C3 C 0.30291(16) 0.2606(2) 0.39645(13) 0.0354(5) Uani 1 1 d . . .
C4 C 0.36330(19) 0.3275(3) 0.37824(16) 0.0435(7) Uani 1 1 d . . .
C5 C 0.4542(3) 0.5906(4) 0.4038(3) 0.0950(15) Uani 1 1 d . . .
H5A H 0.3994 0.6354 0.3987 0.143 Uiso 1 1 calc R . .
H5B H 0.4982 0.6480 0.3873 0.143 Uiso 1 1 calc R . .
H5C H 0.4678 0.5694 0.4528 0.143 Uiso 1 1 calc R . .
C6 C 0.4291(3) 0.4785(6) 0.2558(2) 0.122(2) Uani 1 1 d . . .
H6A H 0.4228 0.3988 0.2276 0.183 Uiso 1 1 calc R . .
H6B H 0.4770 0.5298 0.2411 0.183 Uiso 1 1 calc R . .
H6C H 0.3772 0.5309 0.2498 0.183 Uiso 1 1 calc R . .
C7 C 0.5537(2) 0.3433(3) 0.3628(2) 0.0625(10) Uani 1 1 d . . .
H7A H 0.5635 0.3172 0.4116 0.094 Uiso 1 1 calc R . .
H7B H 0.5994 0.4015 0.3501 0.094 Uiso 1 1 calc R . .
H7C H 0.5524 0.2651 0.3332 0.094 Uiso 1 1 calc R . .
C8 C 0.2671(3) 0.0646(4) 0.25416(15) 0.0690(11) Uani 1 1 d . . .
H8A H 0.3011 0.1449 0.2567 0.104 Uiso 1 1 calc R . .
H8B H 0.2107 0.0841 0.2325 0.104 Uiso 1 1 calc R . .
H8C H 0.2948 -0.0010 0.2263 0.104 Uiso 1 1 calc R . .
C9 C 0.3695(2) -0.0508(3) 0.36238(18) 0.0607(9) Uani 1 1 d . . .
H9A H 0.3879 -0.1030 0.3235 0.091 Uiso 1 1 calc R . .
H9B H 0.3747 -0.1033 0.4050 0.091 Uiso 1 1 calc R . .
H9C H 0.4050 0.0276 0.3683 0.091 Uiso 1 1 calc R . .
C10 C 0.2042(3) -0.1622(3) 0.3255(2) 0.0701(11) Uani 1 1 d . . .
H10A H 0.1456 -0.1475 0.3073 0.105 Uiso 1 1 calc R . .
H10B H 0.2045 -0.2135 0.3684 0.105 Uiso 1 1 calc R . .
H10C H 0.2347 -0.2102 0.2910 0.105 Uiso 1 1 calc R . .
C11 C 0.38352(19) 0.0506(4) 0.54839(16) 0.0573(8) Uani 1 1 d . . .
H11A H 0.3942 0.1421 0.5619 0.086 Uiso 1 1 calc R . .
H11B H 0.4161 0.0288 0.5086 0.086 Uiso 1 1 calc R . .
H11C H 0.4007 -0.0070 0.5875 0.086 Uiso 1 1 calc R . .
C12 C 0.2607(2) -0.1550(3) 0.51963(19) 0.0537(8) Uani 1 1 d . . .
H12A H 0.2861 -0.1928 0.5629 0.081 Uiso 1 1 calc R . .
H12B H 0.2910 -0.1868 0.4804 0.081 Uiso 1 1 calc R . .
H12C H 0.2011 -0.1811 0.5134 0.081 Uiso 1 1 calc R . .
C13 C 0.2216(2) 0.0471(4) 0.61001(14) 0.0548(8) Uani 1 1 d . . .
H13A H 0.2502 -0.0127 0.6438 0.082 Uiso 1 1 calc R . .
H13B H 0.1611 0.0263 0.6051 0.082 Uiso 1 1 calc R . .
H13C H 0.2293 0.1377 0.6261 0.082 Uiso 1 1 calc R . .
C14 C 0.2813(2) 0.3885(4) 0.55539(19) 0.0659(10) Uani 1 1 d . . .
H14A H 0.2719 0.4739 0.5769 0.099 Uiso 1 1 calc R . .
H14B H 0.3310 0.3935 0.5280 0.099 Uiso 1 1 calc R . .
H14C H 0.2907 0.3219 0.5917 0.099 Uiso 1 1 calc R . .
C15 C 0.1006(2) 0.3565(3) 0.55942(19) 0.0569(9) Uani 1 1 d . . .
H15A H 0.1052 0.2832 0.5923 0.085 Uiso 1 1 calc R . .
H15B H 0.0454 0.3535 0.5332 0.085 Uiso 1 1 calc R . .
H15C H 0.1063 0.4395 0.5849 0.085 Uiso 1 1 calc R . .
C16 C 0.1742(2) 0.5035(3) 0.4505(2) 0.0704(10) Uani 1 1 d . . .
H16A H 0.1794 0.5758 0.4840 0.106 Uiso 1 1 calc R . .
H16B H 0.1184 0.5068 0.4253 0.106 Uiso 1 1 calc R . .
H16C H 0.2183 0.5117 0.4175 0.106 Uiso 1 1 calc R . .
C17 C -0.0044(2) 0.3007(4) 0.37347(18) 0.0594(8) Uani 1 1 d . . .
H17A H 0.0102 0.3805 0.3999 0.089 Uiso 1 1 calc R . .
H17B H -0.0304 0.2372 0.4037 0.089 Uiso 1 1 calc R . .
H17C H -0.0445 0.3223 0.3341 0.089 Uiso 1 1 calc R . .
C18 C 0.0383(3) 0.1043(4) 0.28220(19) 0.0714(11) Uani 1 1 d . . .
H18A H -0.0037 0.1486 0.2507 0.107 Uiso 1 1 calc R . .
H18B H 0.0099 0.0401 0.3103 0.107 Uiso 1 1 calc R . .
H18C H 0.0797 0.0595 0.2550 0.107 Uiso 1 1 calc R . .
C19 C 0.1248(3) 0.3534(4) 0.2761(2) 0.0752(13) Uani 1 1 d . . .
H19A H 0.0808 0.3590 0.2380 0.113 Uiso 1 1 calc R . .
H19B H 0.1786 0.3278 0.2577 0.113 Uiso 1 1 calc R . .
H19C H 0.1313 0.4389 0.2990 0.113 Uiso 1 1 calc R . .
Si1 Si 0.44896(5) 0.43234(8) 0.35021(4) 0.04380(18) Uani 1 1 d . . .
P1 P 0.25700(5) -0.00095(7) 0.34390(4) 0.04046(16) Uani 1 1 d . . .
P2 P 0.26803(4) 0.02764(7) 0.52399(3) 0.03479(14) Uani 1 1 d . . .
P3 P 0.18686(5) 0.34349(6) 0.49773(4) 0.04000(17) Uani 1 1 d . . .
P4 P 0.09387(5) 0.22800(8) 0.34042(4) 0.03988(15) Uani 1 1 d . . .
Re1 Re 0.195995(5) 0.144388(8) 0.427933(4) 0.02260(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.337(3) . ?
C1 Re1 1.904(2) . ?
C2 C2 1.469(4) 3_556 ?
C2 H2 0.9300 . ?
C3 C4 1.220(3) . ?
C3 Re1 2.142(2) . ?
C4 Si1 1.800(3) . ?
C5 Si1 1.876(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 Si1 1.848(4) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 Si1 1.853(3) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 P1 1.835(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 P1 1.824(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 P1 1.830(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 P2 1.833(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 P2 1.829(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 P2 1.833(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 P3 1.820(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 P3 1.838(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 P3 1.835(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 P4 1.837(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 P4 1.830(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 P4 1.832(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
P1 Re1 2.3946(6) . ?
P2 Re1 2.3715(7) . ?
P3 Re1 2.3964(6) . ?
P4 Re1 2.3621(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 Re1 178.88(19) . . ?
C1 C2 C2 125.2(3) . 3_556 ?
C1 C2 H2 117.4 . . ?
C2 C2 H2 117.4 3_556 . ?
C4 C3 Re1 179.4(3) . . ?
C3 C4 Si1 177.4(3) . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P1 C8 H8A 109.5 . . ?
P1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
P1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P1 C9 H9A 109.5 . . ?
P1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
P1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P1 C10 H10A 109.5 . . ?
P1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
P1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P2 C11 H11A 109.5 . . ?
P2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
P2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P2 C12 H12A 109.5 . . ?
P2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
P2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P2 C13 H13A 109.5 . . ?
P2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
P2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P3 C14 H14A 109.5 . . ?
P3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
P3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P3 C15 H15A 109.5 . . ?
P3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
P3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P3 C16 H16A 109.5 . . ?
P3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
P3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P4 C17 H17A 109.5 . . ?
P4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
P4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P4 C18 H18A 109.5 . . ?
P4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
P4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P4 C19 H19A 109.5 . . ?
P4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
P4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C4 Si1 C6 110.64(19) . . ?
C4 Si1 C7 109.96(15) . . ?
C6 Si1 C7 109.2(2) . . ?
C4 Si1 C5 109.68(16) . . ?
C6 Si1 C5 108.0(3) . . ?
C7 Si1 C5 109.29(19) . . ?
C9 P1 C10 101.88(18) . . ?
C9 P1 C8 97.63(16) . . ?
C10 P1 C8 101.75(18) . . ?
C9 P1 Re1 117.06(11) . . ?
C10 P1 Re1 117.90(12) . . ?
C8 P1 Re1 117.37(11) . . ?
C12 P2 C11 101.13(16) . . ?
C12 P2 C13 96.80(16) . . ?
C11 P2 C13 101.56(14) . . ?
C12 P2 Re1 115.55(12) . . ?
C11 P2 Re1 122.10(11) . . ?
C13 P2 Re1 115.72(10) . . ?
C14 P3 C16 97.49(18) . . ?
C14 P3 C15 101.13(16) . . ?
C16 P3 C15 100.91(16) . . ?
C14 P3 Re1 117.32(12) . . ?
C16 P3 Re1 117.62(12) . . ?
C15 P3 Re1 118.75(10) . . ?
C18 P4 C19 101.33(19) . . ?
C18 P4 C17 95.98(17) . . ?
C19 P4 C17 102.55(17) . . ?
C18 P4 Re1 116.58(13) . . ?
C19 P4 Re1 120.83(15) . . ?
C17 P4 Re1 115.71(11) . . ?
C1 Re1 C3 178.62(10) . . ?
C1 Re1 P4 82.61(7) . . ?
C3 Re1 P4 96.22(7) . . ?
C1 Re1 P2 82.76(7) . . ?
C3 Re1 P2 98.42(7) . . ?
P4 Re1 P2 165.36(2) . . ?
C1 Re1 P1 102.54(7) . . ?
C3 Re1 P1 78.18(7) . . ?
P4 Re1 P1 91.52(3) . . ?
P2 Re1 P1 91.31(2) . . ?
C1 Re1 P3 102.01(7) . . ?
C3 Re1 P3 77.27(7) . . ?
P4 Re1 P3 91.70(3) . . ?
P2 Re1 P3 91.68(3) . . ?
P1 Re1 P3 155.45(2) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        32.58
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.517
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.127
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6[PF6]_ccdc859307
_database_code_depnum_ccdc_archive 'CCDC 859307'
_audit_update_record             
;
2015-08-05 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;

_vrf_PLAT973_6PF6_ccdc859307     
;
PROBLEM: Check Calcd Positive Residual Density on     Re1       3.68 eA-3  
RESPONSE: Probably due to absorption correction. Nevertheless, the highest
 residual peaks are located near the PF6 counter-ion and the solvent molecule of
 THF indicating that these two species could have been treated as
 partially disordered...
;

_publcif_datablock.id            {7526c87b-7e3e-4a36-a645-80a39645c1d1}

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C38 H92 P8 Re2 Si2), C4 H8 O, 2(F6 P)'
_chemical_formula_sum            'C80 H192 F12 O P18 Re4 Si4'
_chemical_formula_weight         2813.01

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.0523(1)
_cell_length_b                   21.4240(2)
_cell_length_c                   30.5215(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.588(1)
_cell_angle_gamma                90.00
_cell_volume                     6566.42(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    183(2)
_cell_measurement_reflns_used    18611
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      32.65

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2828
_exptl_absorpt_coefficient_mu    3.981
_exptl_absorpt_correction_T_min  0.429
_exptl_absorpt_correction_T_max  0.758
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Version 1.171.33.55 (Oxford diffraction, 2010).
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           ?

_diffrn_ambient_temperature      183(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
; Goniometer Xcalibur, detector: Ruby
Oxford Diffraction (2007). Oxford Diffraction Ltd.,
Xcalibur CCD system
;
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            48173
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.67
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11516
_reflns_number_gt                5860
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, version 1.171.33.55 (Oxford Diffraction, 2010)
;
_computing_cell_refinement       
;
CrysAlisPro, version 1.171.33.55
;
_computing_data_reduction        
;
CrysAlisPro, version 1.171.33.55
;
_computing_structure_solution    
; SHELXS97 (Sheldrick, 2008) 
;
_computing_structure_refinement  
; SHELXL97 (Sheldrick, 2008)
;
_computing_molecular_graphics    
;
ORTEP-3 for Windows (Farrugia, 1997) and/or Mercury (Macrae et
al.,
2006)
;
_computing_publication_material  
; 
WinGX (Farrugia, 1999), PLATON for Windows (Spek, 2003) and
publCIF (Westrip, 2010)
;

_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.

The asymmetric unit contains one dirhenium species, one PF₆ counter-ion and
one solvent molecule of tetrahydrofuran (with a site occupancy factor of 0.5).
 All hydrogen positions were calculated after each cycle of refinement using
a riding model, with C---H = 0.93Å and Uiso(H) = 1.2Ueq(C) for the
aromatic H atoms, and C---H = 0.96Å and Uiso(H) = 1.5Ueq(C) for the
methylene H atoms.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0771P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11516
_refine_ls_number_parameters     564
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.1241
_refine_ls_wR_factor_gt          0.1145
_refine_ls_goodness_of_fit_ref   0.879
_refine_ls_restrained_S_all      0.880
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5563(6) 0.1304(2) 0.81022(18) 0.0318(13) Uani 1 1 d . . .
C2 C 0.4801(7) 0.1362(2) 0.77190(19) 0.0411(15) Uani 1 1 d . . .
H2 H 0.3966 0.1545 0.7736 0.049 Uiso 1 1 calc R . .
C3 C 0.5178(7) 0.1168(2) 0.7309(2) 0.0395(15) Uani 1 1 d . . .
H3 H 0.6014 0.0986 0.7292 0.047 Uiso 1 1 calc R . .
C4 C 0.4416(6) 0.1224(2) 0.6922(2) 0.0324(13) Uani 1 1 d . . .
C5 C 0.7664(6) 0.1248(3) 0.92528(19) 0.0401(15) Uani 1 1 d . . .
C6 C 0.8257(7) 0.1245(3) 0.9609(2) 0.0468(17) Uani 1 1 d . . .
C7 C 1.0700(7) 0.1233(3) 1.0222(2) 0.073(2) Uani 1 1 d . . .
H7A H 1.1046 0.0899 1.0051 0.110 Uiso 1 1 calc R . .
H7B H 1.0991 0.1183 1.0523 0.110 Uiso 1 1 calc R . .
H7C H 1.1017 0.1625 1.0114 0.110 Uiso 1 1 calc R . .
C8 C 0.8246(8) 0.0499(4) 1.0429(2) 0.086(3) Uani 1 1 d . . .
H8A H 0.7331 0.0438 1.0335 0.129 Uiso 1 1 calc R . .
H8B H 0.8311 0.0539 1.0743 0.129 Uiso 1 1 calc R . .
H8C H 0.8764 0.0148 1.0342 0.129 Uiso 1 1 calc R . .
C9 C 0.8206(9) 0.1912(4) 1.0465(2) 0.090(3) Uani 1 1 d . . .
H9A H 0.8828 0.2251 1.0456 0.136 Uiso 1 1 calc R . .
H9B H 0.8065 0.1804 1.0765 0.136 Uiso 1 1 calc R . .
H9C H 0.7375 0.2035 1.0324 0.136 Uiso 1 1 calc R . .
C10 C 0.2283(6) 0.1250(3) 0.57781(19) 0.0379(14) Uani 1 1 d . . .
C11 C 0.1646(7) 0.1250(3) 0.5428(2) 0.0488(17) Uani 1 1 d . . .
C12 C -0.0988(8) 0.1243(3) 0.4913(3) 0.088(3) Uani 1 1 d . . .
H12A H -0.1248 0.0856 0.5043 0.132 Uiso 1 1 calc R . .
H12B H -0.1381 0.1273 0.4621 0.132 Uiso 1 1 calc R . .
H12C H -0.1288 0.1585 0.5086 0.132 Uiso 1 1 calc R . .
C13 C 0.1339(9) 0.1999(4) 0.4624(3) 0.106(3) Uani 1 1 d . . .
H13A H 0.1211 0.2344 0.4819 0.160 Uiso 1 1 calc R . .
H13B H 0.0806 0.2059 0.4359 0.160 Uiso 1 1 calc R . .
H13C H 0.2261 0.1974 0.4557 0.160 Uiso 1 1 calc R . .
C14 C 0.1442(10) 0.0594(4) 0.4573(2) 0.108(3) Uani 1 1 d . . .
H14A H 0.2350 0.0505 0.4663 0.162 Uiso 1 1 calc R . .
H14B H 0.1388 0.0692 0.4266 0.162 Uiso 1 1 calc R . .
H14C H 0.0900 0.0235 0.4626 0.162 Uiso 1 1 calc R . .
C15 C 1.0130(7) 0.1120(4) 0.8545(3) 0.099(3) Uani 1 1 d . . .
H15A H 1.0852 0.0852 0.8471 0.148 Uiso 1 1 calc R . .
H15B H 1.0224 0.1230 0.8850 0.148 Uiso 1 1 calc R . .
H15C H 1.0144 0.1491 0.8370 0.148 Uiso 1 1 calc R . .
C16 C 0.8657(8) 0.0466(4) 0.7865(2) 0.078(2) Uani 1 1 d . . .
H16A H 0.8611 0.0828 0.7679 0.117 Uiso 1 1 calc R . .
H16B H 0.7933 0.0190 0.7787 0.117 Uiso 1 1 calc R . .
H16C H 0.9487 0.0255 0.7830 0.117 Uiso 1 1 calc R . .
C17 C 0.8934(8) 0.0000(4) 0.8747(2) 0.085(3) Uani 1 1 d . . .
H17A H 0.8324 -0.0324 0.8655 0.128 Uiso 1 1 calc R . .
H17B H 0.8859 0.0078 0.9054 0.128 Uiso 1 1 calc R . .
H17C H 0.9827 -0.0128 0.8692 0.128 Uiso 1 1 calc R . .
C18 C 0.5607(8) -0.0283(3) 0.8267(2) 0.080(2) Uani 1 1 d . . .
H18A H 0.6499 -0.0443 0.8283 0.120 Uiso 1 1 calc R . .
H18B H 0.5437 -0.0081 0.7989 0.120 Uiso 1 1 calc R . .
H18C H 0.4988 -0.0620 0.8297 0.120 Uiso 1 1 calc R . .
C19 C 0.5671(9) -0.0189(3) 0.9208(2) 0.086(3) Uani 1 1 d . . .
H19A H 0.5167 -0.0568 0.9178 0.130 Uiso 1 1 calc R . .
H19B H 0.5384 0.0042 0.9456 0.130 Uiso 1 1 calc R . .
H19C H 0.6600 -0.0286 0.9249 0.130 Uiso 1 1 calc R . .
C20 C 0.3618(7) 0.0326(3) 0.8671(2) 0.072(2) Uani 1 1 d . . .
H20A H 0.3342 0.0573 0.8420 0.108 Uiso 1 1 calc R . .
H20B H 0.3300 0.0514 0.8932 0.108 Uiso 1 1 calc R . .
H20C H 0.3256 -0.0087 0.8639 0.108 Uiso 1 1 calc R . .
C21 C 0.4538(8) 0.1336(3) 0.9592(2) 0.073(2) Uani 1 1 d . . .
H21A H 0.5315 0.1225 0.9769 0.109 Uiso 1 1 calc R . .
H21B H 0.4071 0.0963 0.9500 0.109 Uiso 1 1 calc R . .
H21C H 0.3965 0.1592 0.9760 0.109 Uiso 1 1 calc R . .
C22 C 0.5625(9) 0.2486(3) 0.9385(2) 0.089(3) Uani 1 1 d . . .
H22A H 0.5060 0.2575 0.9623 0.134 Uiso 1 1 calc R . .
H22B H 0.5595 0.2829 0.9183 0.134 Uiso 1 1 calc R . .
H22C H 0.6523 0.2427 0.9498 0.134 Uiso 1 1 calc R . .
C23 C 0.3451(7) 0.2019(4) 0.8849(2) 0.086(3) Uani 1 1 d . . .
H23A H 0.3053 0.1677 0.8688 0.129 Uiso 1 1 calc R . .
H23B H 0.3591 0.2361 0.8653 0.129 Uiso 1 1 calc R . .
H23C H 0.2870 0.2149 0.9073 0.129 Uiso 1 1 calc R . .
C24 C 0.8685(9) 0.2650(4) 0.8725(3) 0.110(3) Uani 1 1 d . . .
H24A H 0.9427 0.2379 0.8792 0.165 Uiso 1 1 calc R . .
H24B H 0.8297 0.2777 0.8993 0.165 Uiso 1 1 calc R . .
H24C H 0.8983 0.3011 0.8571 0.165 Uiso 1 1 calc R . .
C25 C 0.6200(9) 0.2827(3) 0.8222(3) 0.100(3) Uani 1 1 d . . .
H25A H 0.6636 0.3174 0.8091 0.150 Uiso 1 1 calc R . .
H25B H 0.5763 0.2967 0.8478 0.150 Uiso 1 1 calc R . .
H25C H 0.5553 0.2654 0.8016 0.150 Uiso 1 1 calc R . .
C26 C 0.8266(9) 0.2192(4) 0.7860(2) 0.093(3) Uani 1 1 d . . .
H26A H 0.8416 0.2606 0.7754 0.140 Uiso 1 1 calc R . .
H26B H 0.7716 0.1966 0.7649 0.140 Uiso 1 1 calc R . .
H26C H 0.9104 0.1981 0.7905 0.140 Uiso 1 1 calc R . .
C27 C -0.0176(7) 0.1397(4) 0.6478(3) 0.098(3) Uani 1 1 d . . .
H27A H -0.0265 0.1075 0.6693 0.147 Uiso 1 1 calc R . .
H27B H -0.0197 0.1215 0.6191 0.147 Uiso 1 1 calc R . .
H27C H -0.0896 0.1689 0.6497 0.147 Uiso 1 1 calc R . .
C28 C 0.1316(8) 0.2056(4) 0.7152(2) 0.074(2) Uani 1 1 d . . .
H28A H 0.2036 0.2335 0.7230 0.110 Uiso 1 1 calc R . .
H28B H 0.1367 0.1696 0.7340 0.110 Uiso 1 1 calc R . .
H28C H 0.0483 0.2265 0.7187 0.110 Uiso 1 1 calc R . .
C29 C 0.1048(8) 0.2519(3) 0.6266(2) 0.080(3) Uani 1 1 d . . .
H29A H 0.0164 0.2657 0.6323 0.120 Uiso 1 1 calc R . .
H29B H 0.1103 0.2432 0.5958 0.120 Uiso 1 1 calc R . .
H29C H 0.1675 0.2841 0.6349 0.120 Uiso 1 1 calc R . .
C30 C 0.4379(8) 0.2806(3) 0.6733(2) 0.079(2) Uani 1 1 d . . .
H30A H 0.4629 0.2622 0.7011 0.119 Uiso 1 1 calc R . .
H30B H 0.3468 0.2941 0.6733 0.119 Uiso 1 1 calc R . .
H30C H 0.4942 0.3158 0.6681 0.119 Uiso 1 1 calc R . .
C31 C 0.4293(8) 0.2697(3) 0.5812(2) 0.078(2) Uani 1 1 d . . .
H31A H 0.3360 0.2784 0.5767 0.118 Uiso 1 1 calc R . .
H31B H 0.4600 0.2471 0.5564 0.118 Uiso 1 1 calc R . .
H31C H 0.4775 0.3082 0.5844 0.118 Uiso 1 1 calc R . .
C32 C 0.6374(7) 0.2190(3) 0.6344(2) 0.067(2) Uani 1 1 d . . .
H32A H 0.6738 0.2603 0.6363 0.100 Uiso 1 1 calc R . .
H32B H 0.6691 0.1985 0.6088 0.100 Uiso 1 1 calc R . .
H32C H 0.6649 0.1957 0.6601 0.100 Uiso 1 1 calc R . .
C33 C 0.5384(7) 0.1147(3) 0.5431(2) 0.067(2) Uani 1 1 d . . .
H33A H 0.5834 0.1527 0.5512 0.101 Uiso 1 1 calc R . .
H33B H 0.4596 0.1241 0.5254 0.101 Uiso 1 1 calc R . .
H33C H 0.5964 0.0888 0.5267 0.101 Uiso 1 1 calc R . .
C34 C 0.4322(9) 0.0007(3) 0.5663(2) 0.081(3) Uani 1 1 d . . .
H34A H 0.3445 0.0072 0.5534 0.122 Uiso 1 1 calc R . .
H34B H 0.4295 -0.0318 0.5879 0.122 Uiso 1 1 calc R . .
H34C H 0.4914 -0.0112 0.5440 0.122 Uiso 1 1 calc R . .
C35 C 0.6507(7) 0.0486(3) 0.6174(2) 0.073(2) Uani 1 1 d . . .
H35A H 0.7108 0.0390 0.5948 0.109 Uiso 1 1 calc R . .
H35B H 0.6378 0.0122 0.6350 0.109 Uiso 1 1 calc R . .
H35C H 0.6874 0.0816 0.6355 0.109 Uiso 1 1 calc R . .
C36 C 0.1316(10) -0.0132(4) 0.6311(3) 0.118(4) Uani 1 1 d . . .
H36A H 0.1652 -0.0193 0.6024 0.177 Uiso 1 1 calc R . .
H36B H 0.0507 0.0107 0.6286 0.177 Uiso 1 1 calc R . .
H36C H 0.1141 -0.0530 0.6440 0.177 Uiso 1 1 calc R . .
C37 C 0.3798(9) -0.0309(3) 0.6815(3) 0.092(3) Uani 1 1 d . . .
H37A H 0.3362 -0.0661 0.6939 0.138 Uiso 1 1 calc R . .
H37B H 0.4430 -0.0137 0.7027 0.138 Uiso 1 1 calc R . .
H37C H 0.4254 -0.0440 0.6561 0.138 Uiso 1 1 calc R . .
C38 C 0.1741(9) 0.0341(4) 0.7178(2) 0.090(3) Uani 1 1 d . . .
H38A H 0.0882 0.0532 0.7133 0.135 Uiso 1 1 calc R . .
H38B H 0.2279 0.0589 0.7380 0.135 Uiso 1 1 calc R . .
H38C H 0.1638 -0.0070 0.7297 0.135 Uiso 1 1 calc R . .
Si1 Si 0.88851(19) 0.12207(9) 1.01753(5) 0.0471(5) Uani 1 1 d . . .
Si2 Si 0.08369(18) 0.12704(8) 0.48909(5) 0.0455(4) Uani 1 1 d . . .
P1 P 0.85398(17) 0.07097(9) 0.84405(5) 0.0556(5) Uani 1 1 d . . .
P2 P 0.54061(17) 0.02834(7) 0.87107(5) 0.0491(4) Uani 1 1 d . . .
P3 P 0.50422(17) 0.17732(8) 0.91017(5) 0.0554(5) Uani 1 1 d . . .
P4 P 0.7433(2) 0.22322(8) 0.83796(6) 0.0642(6) Uani 1 1 d . . .
P5 P 0.14346(17) 0.18101(9) 0.65825(5) 0.0560(5) Uani 1 1 d . . .
P6 P 0.45629(17) 0.22336(7) 0.63019(5) 0.0468(4) Uani 1 1 d . . .
P7 P 0.49214(17) 0.07333(8) 0.59260(5) 0.0505(4) Uani 1 1 d . . .
P8 P 0.2550(2) 0.02890(8) 0.66551(6) 0.0599(5) Uani 1 1 d . . .
Re1 Re 0.654740(19) 0.125985(8) 0.862856(6) 0.02542(9) Uani 1 1 d . . .
Re2 Re 0.342763(18) 0.125482(8) 0.639598(6) 0.02450(9) Uani 1 1 d . . .
P9 P 0.8466(2) 0.37586(7) 0.69871(6) 0.0622(5) Uani 1 1 d . . .
F1 F 0.8929(6) 0.37605(19) 0.74871(15) 0.127(2) Uani 1 1 d . . .
F2 F 0.7040(6) 0.3780(2) 0.7138(2) 0.150(2) Uani 1 1 d . . .
F3 F 0.8507(5) 0.30143(17) 0.69792(14) 0.1051(16) Uani 1 1 d . . .
F4 F 0.7976(10) 0.37471(19) 0.64915(17) 0.213(5) Uani 1 1 d . . .
F5 F 0.9951(7) 0.3754(3) 0.6858(3) 0.205(4) Uani 1 1 d . . .
F6 F 0.8538(5) 0.44890(17) 0.69627(14) 0.1046(16) Uani 1 1 d . . .
O1 O 0.7189(13) -0.0674(6) 0.7155(4) 0.142(4) Uani 0.50 1 d PD . .
C39 C 0.703(2) -0.1287(7) 0.7324(6) 0.142(4) Uani 0.50 1 d PD . .
H39A H 0.6084 -0.1385 0.7328 0.170 Uiso 0.50 1 calc PR . .
H39B H 0.7396 -0.1306 0.7622 0.170 Uiso 0.50 1 calc PR . .
C40 C 0.772(2) -0.1762(6) 0.7044(6) 0.142(4) Uani 0.50 1 d PD . .
H40A H 0.7086 -0.2064 0.6919 0.170 Uiso 0.50 1 calc PR . .
H40B H 0.8410 -0.1981 0.7213 0.170 Uiso 0.50 1 calc PR . .
C41 C 0.830(2) -0.1359(8) 0.6689(5) 0.142(4) Uani 0.50 1 d PD . .
H41A H 0.7723 -0.1354 0.6424 0.170 Uiso 0.50 1 calc PR . .
H41B H 0.9177 -0.1501 0.6617 0.170 Uiso 0.50 1 calc PR . .
C42 C 0.8350(16) -0.0721(8) 0.6910(6) 0.142(4) Uani 0.50 1 d PD . .
H42A H 0.9142 -0.0686 0.7102 0.170 Uiso 0.50 1 calc PR . .
H42B H 0.8365 -0.0392 0.6692 0.170 Uiso 0.50 1 calc PR . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.375(8) . ?
C1 Re1 1.851(6) . ?
C2 C3 1.388(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(8) . ?
C3 H3 0.9300 . ?
C4 Re2 1.851(6) . ?
C5 C6 1.218(9) . ?
C5 Re1 2.167(6) . ?
C6 Si1 1.813(6) . ?
C7 Si1 1.823(7) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 Si1 1.857(7) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 Si1 1.870(8) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.221(9) . ?
C10 Re2 2.164(6) . ?
C11 Si2 1.797(6) . ?
C12 Si2 1.840(8) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 Si2 1.841(8) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 Si2 1.862(7) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 P1 1.839(8) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 P1 1.840(6) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 P1 1.819(7) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 P2 1.836(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 P2 1.832(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 P2 1.799(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 P3 1.855(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 P3 1.838(7) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 P3 1.822(7) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 P4 1.837(7) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 P4 1.827(8) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 P4 1.828(7) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 P5 1.859(8) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 P5 1.827(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 P5 1.833(7) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 P6 1.814(6) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 P6 1.805(6) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 P6 1.822(7) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 P7 1.829(7) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 P7 1.839(7) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 P7 1.812(7) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 P8 1.827(8) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 P8 1.843(8) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 P8 1.828(7) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
P1 Re1 2.4153(16) . ?
P2 Re1 2.4044(15) . ?
P3 Re1 2.4045(15) . ?
P4 Re1 2.4022(16) . ?
P5 Re2 2.4200(16) . ?
P6 Re2 2.4106(15) . ?
P7 Re2 2.3991(15) . ?
P8 Re2 2.3975(16) . ?
P9 F2 1.526(6) . ?
P9 F5 1.562(6) . ?
P9 F6 1.568(4) . ?
P9 F4 1.570(5) . ?
P9 F1 1.576(5) . ?
P9 F3 1.595(4) . ?
O1 C42 1.418(5) . ?
O1 C39 1.422(5) . ?
C39 C40 1.517(5) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.524(5) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.525(5) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 Re1 177.2(5) . . ?
C1 C2 C3 125.2(7) . . ?
C1 C2 H2 117.4 . . ?
C3 C2 H2 117.4 . . ?
C4 C3 C2 125.5(7) . . ?
C4 C3 H3 117.3 . . ?
C2 C3 H3 117.3 . . ?
C3 C4 Re2 176.8(5) . . ?
C6 C5 Re1 178.1(6) . . ?
C5 C6 Si1 171.0(6) . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 Re2 179.4(6) . . ?
C10 C11 Si2 175.1(6) . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P1 C15 H15A 109.5 . . ?
P1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
P1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P1 C16 H16A 109.5 . . ?
P1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
P1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P1 C17 H17A 109.5 . . ?
P1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
P1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P2 C18 H18A 109.5 . . ?
P2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
P2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P2 C19 H19A 109.5 . . ?
P2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
P2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
P2 C20 H20A 109.5 . . ?
P2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
P2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P3 C21 H21A 109.5 . . ?
P3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
P3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P3 C22 H22A 109.5 . . ?
P3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
P3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P3 C23 H23A 109.5 . . ?
P3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
P3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P4 C24 H24A 109.5 . . ?
P4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
P4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P4 C25 H25A 109.5 . . ?
P4 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
P4 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
P4 C26 H26A 109.5 . . ?
P4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
P4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
P5 C27 H27A 109.5 . . ?
P5 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
P5 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
P5 C28 H28A 109.5 . . ?
P5 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
P5 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
P5 C29 H29A 109.5 . . ?
P5 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
P5 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
P6 C30 H30A 109.5 . . ?
P6 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
P6 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
P6 C31 H31A 109.5 . . ?
P6 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
P6 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
P6 C32 H32A 109.5 . . ?
P6 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
P6 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
P7 C33 H33A 109.5 . . ?
P7 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
P7 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
P7 C34 H34A 109.5 . . ?
P7 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
P7 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
P7 C35 H35A 109.5 . . ?
P7 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
P7 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
P8 C36 H36A 109.5 . . ?
P8 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
P8 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
P8 C37 H37A 109.5 . . ?
P8 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
P8 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
P8 C38 H38A 109.5 . . ?
P8 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
P8 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C6 Si1 C7 112.2(3) . . ?
C6 Si1 C8 108.1(3) . . ?
C7 Si1 C8 110.1(4) . . ?
C6 Si1 C9 108.0(3) . . ?
C7 Si1 C9 109.7(4) . . ?
C8 Si1 C9 108.7(4) . . ?
C11 Si2 C12 112.2(3) . . ?
C11 Si2 C13 107.6(4) . . ?
C12 Si2 C13 109.7(4) . . ?
C11 Si2 C14 108.1(3) . . ?
C12 Si2 C14 110.1(4) . . ?
C13 Si2 C14 109.1(5) . . ?
C17 P1 C15 98.2(4) . . ?
C17 P1 C16 103.4(4) . . ?
C15 P1 C16 102.1(4) . . ?
C17 P1 Re1 116.7(3) . . ?
C15 P1 Re1 116.7(3) . . ?
C16 P1 Re1 117.0(2) . . ?
C20 P2 C19 101.0(4) . . ?
C20 P2 C18 97.2(4) . . ?
C19 P2 C18 103.3(3) . . ?
C20 P2 Re1 115.4(2) . . ?
C19 P2 Re1 121.0(3) . . ?
C18 P2 Re1 115.4(3) . . ?
C23 P3 C22 102.4(4) . . ?
C23 P3 C21 102.7(4) . . ?
C22 P3 C21 97.7(3) . . ?
C23 P3 Re1 116.2(2) . . ?
C22 P3 Re1 117.8(3) . . ?
C21 P3 Re1 117.1(2) . . ?
C25 P4 C26 97.9(4) . . ?
C25 P4 C24 104.5(4) . . ?
C26 P4 C24 101.1(4) . . ?
C25 P4 Re1 115.6(3) . . ?
C26 P4 Re1 115.1(3) . . ?
C24 P4 Re1 119.6(3) . . ?
C28 P5 C29 104.0(3) . . ?
C28 P5 C27 101.9(4) . . ?
C29 P5 C27 98.2(4) . . ?
C28 P5 Re2 117.1(2) . . ?
C29 P5 Re2 116.2(3) . . ?
C27 P5 Re2 116.7(3) . . ?
C31 P6 C30 102.2(3) . . ?
C31 P6 C32 101.5(3) . . ?
C30 P6 C32 96.8(3) . . ?
C31 P6 Re2 121.5(3) . . ?
C30 P6 Re2 116.0(2) . . ?
C32 P6 Re2 115.1(2) . . ?
C35 P7 C33 103.6(3) . . ?
C35 P7 C34 101.5(3) . . ?
C33 P7 C34 98.0(3) . . ?
C35 P7 Re2 116.7(2) . . ?
C33 P7 Re2 117.2(2) . . ?
C34 P7 Re2 117.0(3) . . ?
C36 P8 C38 102.4(4) . . ?
C36 P8 C37 104.2(4) . . ?
C38 P8 C37 97.8(4) . . ?
C36 P8 Re2 119.1(3) . . ?
C38 P8 Re2 114.9(2) . . ?
C37 P8 Re2 115.5(3) . . ?
C1 Re1 C5 177.5(2) . . ?
C1 Re1 P4 82.68(17) . . ?
C5 Re1 P4 95.95(16) . . ?
C1 Re1 P2 84.02(17) . . ?
C5 Re1 P2 97.40(16) . . ?
P4 Re1 P2 166.62(6) . . ?
C1 Re1 P3 99.90(18) . . ?
C5 Re1 P3 78.00(17) . . ?
P4 Re1 P3 92.61(7) . . ?
P2 Re1 P3 91.10(6) . . ?
C1 Re1 P1 103.58(18) . . ?
C5 Re1 P1 78.55(17) . . ?
P4 Re1 P1 91.43(7) . . ?
P2 Re1 P1 90.28(6) . . ?
P3 Re1 P1 156.49(6) . . ?
C4 Re2 C10 177.63(19) . . ?
C4 Re2 P8 82.74(16) . . ?
C10 Re2 P8 95.40(16) . . ?
C4 Re2 P7 100.15(19) . . ?
C10 Re2 P7 78.42(16) . . ?
P8 Re2 P7 92.56(6) . . ?
C4 Re2 P6 84.05(16) . . ?
C10 Re2 P6 97.84(16) . . ?
P8 Re2 P6 166.71(6) . . ?
P7 Re2 P6 91.23(6) . . ?
C4 Re2 P5 103.37(19) . . ?
C10 Re2 P5 78.11(16) . . ?
P8 Re2 P5 91.49(7) . . ?
P7 Re2 P5 156.46(6) . . ?
P6 Re2 P5 90.10(6) . . ?
F2 P9 F5 176.7(4) . . ?
F2 P9 F6 91.7(3) . . ?
F5 P9 F6 87.0(3) . . ?
F2 P9 F4 92.0(5) . . ?
F5 P9 F4 91.0(5) . . ?
F6 P9 F4 89.0(2) . . ?
F2 P9 F1 87.0(4) . . ?
F5 P9 F1 90.0(4) . . ?
F6 P9 F1 91.8(2) . . ?
F4 P9 F1 178.7(4) . . ?
F2 P9 F3 93.5(3) . . ?
F5 P9 F3 87.9(3) . . ?
F6 P9 F3 174.4(3) . . ?
F4 P9 F3 88.7(2) . . ?
F1 P9 F3 90.6(2) . . ?
C42 O1 C39 103.7(10) . . ?
O1 C39 C40 110.7(7) . . ?
O1 C39 H39A 109.5 . . ?
C40 C39 H39A 109.5 . . ?
O1 C39 H39B 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
C39 C40 C41 102.7(7) . . ?
C39 C40 H40A 111.2 . . ?
C41 C40 H40A 111.2 . . ?
C39 C40 H40B 111.2 . . ?
C41 C40 H40B 111.2 . . ?
H40A C40 H40B 109.1 . . ?
C40 C41 C42 101.5(10) . . ?
C40 C41 H41A 111.5 . . ?
C42 C41 H41A 111.5 . . ?
C40 C41 H41B 111.5 . . ?
C42 C41 H41B 111.5 . . ?
H41A C41 H41B 109.3 . . ?
O1 C42 C41 106.5(7) . . ?
O1 C42 H42A 110.4 . . ?
C41 C42 H42A 110.4 . . ?
O1 C42 H42B 110.4 . . ?
C41 C42 H42B 110.4 . . ?
H42A C42 H42B 108.6 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         3.634
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.153
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6[PF6]2_ccdc859308
_database_code_depnum_ccdc_archive 'CCDC 859308'
_audit_update_record             
;
2015-08-05 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;
_publcif_datablock.id            {b2f34fd2-f8a7-44fe-bf34-0ea6bb3599d5}

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H92 P8 Re2 Si2, 2(F6 P), 2(C H2 Cl2)'
_chemical_formula_sum            'C40 H96 Cl4 F12 P10 Re2 Si2'
_chemical_formula_weight         1685.27

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n n m'
_symmetry_space_group_name_Hall  '-P 2 2n'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'-x-1/2, y-1/2, z-1/2'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.0272(4)
_cell_length_b                   15.8081(3)
_cell_length_c                   14.4694(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3665.96(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    183(2)
_cell_measurement_reflns_used    8995
_cell_measurement_theta_min      2.5366
_cell_measurement_theta_max      32.7005

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1680
_exptl_absorpt_coefficient_mu    3.752
_exptl_absorpt_correction_T_min  0.379
_exptl_absorpt_correction_T_max  0.487
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Version 1.171.33.41 (Oxford diffraction, 2009)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           ?

_diffrn_ambient_temperature      183(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
; Goniometer Xcalibur, detector: Ruby
Oxford Diffraction (2007). Oxford Diffraction Ltd.,
Xcalibur CCD system
;
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_standards_number         2
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  30
_diffrn_standards_decay_%        0
_diffrn_reflns_number            18981
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.54
_diffrn_reflns_theta_max         30.50
_reflns_number_total             5804
_reflns_number_gt                4285
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, version 1.171.33.41 (Oxford Diffraction, 2009)
;
_computing_cell_refinement       
;
CrysAlisPro, version 1.171.33.41
;
_computing_data_reduction        
;
CrysAlisPro, version 1.171.33.41
;
_computing_structure_solution    
; SHELXS97 (Sheldrick, 2008) 
;
_computing_structure_refinement  
; SHELXL97 (Sheldrick, 2008)
;
_computing_molecular_graphics    
;
ORTEP-3 for Windows (Farrugia, 1997) and/or Mercury (Macrae et
al.,
2006)
;
_computing_publication_material  
; 
WinGX (Farrugia, 1999), PLATON for Windows (Spek, 2003) and
publCIF (Westrip, 2010)
;

_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.

All species, the dicationic dimer, the PF₆ counter-ion and the solvent
molecule of dichloromethane, lie on special positions. Furthermore, the
SiMe₃ group is rotationally disordered while the C₄H₂ bridge between the
metal centers is positionally disordered. The aromatic hydrogen H2 atom on the
C2 carbon atom was clearly located in the Fourier map and freely refined. All
hydrogen positions were calculated after each cycle of refinement using a
riding model with C-H distances in the range 0.96 -- 0.97 Å and their
isotropic displacement parameters constrained to 1.2 (CH₂) or 1.5 times
(CH₃) the value of Ueq of the carbon atom it binds to.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0362P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5804
_refine_ls_number_parameters     196
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0704
_refine_ls_wR_factor_gt          0.0674
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_restrained_S_all      0.969
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8988(3) 0.0577(3) 0.4817(5) 0.030(2) Uani 0.50 1 d P . .
C2 C 0.9721(3) 0.0097(4) 0.4676(4) 0.0371(15) Uani 0.50 1 d P . .
H2 H 1.0000 0.0000 0.402(4) 0.10(2) Uiso 1 2 d S . .
C3 C 0.7015(3) 0.2090(3) 0.5000 0.0309(9) Uani 1 2 d S . .
C4 C 0.6431(3) 0.2536(3) 0.5000 0.0434(11) Uani 1 2 d S . .
C5 C 0.5640(9) 0.4072(6) 0.4122(8) 0.129(3) Uani 0.50 1 d PD . .
H5A H 0.6049 0.4465 0.4345 0.193 Uiso 0.50 1 calc PR . .
H5B H 0.5120 0.4360 0.4027 0.193 Uiso 0.50 1 calc PR . .
H5C H 0.5826 0.3833 0.3548 0.193 Uiso 0.50 1 calc PR . .
C6 C 0.4604(5) 0.2525(5) 0.4535(8) 0.129(3) Uani 0.50 1 d PD . .
H6A H 0.4778 0.2254 0.3973 0.193 Uiso 0.50 1 calc PR . .
H6B H 0.4129 0.2877 0.4413 0.193 Uiso 0.50 1 calc PR . .
H6C H 0.4458 0.2103 0.4984 0.193 Uiso 1 2 calc SR . .
C7 C 0.5425(10) 0.3746(6) 0.6145(7) 0.129(3) Uani 0.50 1 d PD . .
H7A H 0.5228 0.3356 0.6604 0.193 Uiso 0.50 1 calc PR . .
H7B H 0.5047 0.4215 0.6101 0.193 Uiso 0.50 1 calc PR . .
H7C H 0.5968 0.3949 0.6317 0.193 Uiso 0.50 1 calc PR . .
C8 C 0.7478(3) -0.0794(2) 0.4054(3) 0.0646(11) Uani 1 1 d . . .
H8A H 0.7154 -0.1300 0.4132 0.097 Uiso 1 1 calc R . .
H8B H 0.8061 -0.0934 0.4056 0.097 Uiso 1 1 calc R . .
H8C H 0.7336 -0.0532 0.3476 0.097 Uiso 1 1 calc R . .
C9 C 0.6130(3) -0.0011(3) 0.5000 0.0466(12) Uani 1 2 d S . .
H9A H 0.5948 0.0380 0.4534 0.070 Uiso 0.50 1 calc PR . .
H9B H 0.5939 0.0176 0.5595 0.070 Uiso 0.50 1 calc PR . .
H9C H 0.5906 -0.0562 0.4871 0.070 Uiso 0.50 1 calc PR . .
C10 C 0.8500(3) 0.0859(3) 0.2573(3) 0.0690(12) Uani 1 1 d . . .
H10A H 0.8342 0.0979 0.1947 0.104 Uiso 1 1 calc R . .
H10B H 0.8452 0.0262 0.2686 0.104 Uiso 1 1 calc R . .
H10C H 0.9067 0.1033 0.2672 0.104 Uiso 1 1 calc R . .
C11 C 0.6773(2) 0.1144(2) 0.2959(2) 0.0514(10) Uani 1 1 d . . .
H11A H 0.6719 0.1282 0.2315 0.077 Uiso 1 1 calc R . .
H11B H 0.6363 0.1452 0.3308 0.077 Uiso 1 1 calc R . .
H11C H 0.6687 0.0548 0.3044 0.077 Uiso 1 1 calc R . .
C12 C 0.7845(2) 0.2501(2) 0.2914(2) 0.0571(10) Uani 1 1 d . . .
H12A H 0.8396 0.2730 0.2992 0.086 Uiso 1 1 calc R . .
H12B H 0.7451 0.2843 0.3245 0.086 Uiso 1 1 calc R . .
H12C H 0.7704 0.2496 0.2270 0.086 Uiso 1 1 calc R . .
C13 C 0.8796(3) 0.3470(3) 0.5000 0.0438(11) Uani 1 2 d S . .
H13A H 0.8395 0.3560 0.4517 0.066 Uiso 0.50 1 calc PR . .
H13B H 0.9274 0.3824 0.4897 0.066 Uiso 0.50 1 calc PR . .
H13C H 0.8550 0.3607 0.5586 0.066 Uiso 0.50 1 calc PR . .
C14 C 0.9875(2) 0.2313(2) 0.5955(2) 0.0469(8) Uani 1 1 d . . .
H14A H 1.0291 0.2743 0.5875 0.070 Uiso 1 1 calc R . .
H14B H 1.0138 0.1767 0.5955 0.070 Uiso 1 1 calc R . .
H14C H 0.9591 0.2398 0.6531 0.070 Uiso 1 1 calc R . .
C15 C 0.5000 0.0000 0.1839(3) 0.0549(13) Uani 1 2 d S . .
H15A H 0.5431 0.0236 0.1445 0.066 Uiso 0.50 1 calc PR . .
H15B H 0.4569 -0.0236 0.1445 0.066 Uiso 0.50 1 calc PR . .
F1 F 0.7027(2) 0.17357(17) -0.07619(15) 0.0949(10) Uani 1 1 d . . .
F2 F 0.70261(16) 0.03132(16) -0.07770(14) 0.0785(8) Uani 1 1 d . . .
F3 F 0.6040(2) 0.1009(3) 0.0000 0.0970(13) Uani 1 2 d S . .
F4 F 0.8001(2) 0.1029(4) 0.0000 0.131(2) Uani 1 2 d S . .
Si1 Si 0.54900(11) 0.31981(10) 0.5000 0.0849(6) Uani 1 2 d SD . .
P1 P 0.72557(8) -0.00633(7) 0.5000 0.0394(3) Uani 1 2 d S . .
P2 P 0.78181(6) 0.14310(6) 0.33593(6) 0.0394(2) Uani 1 1 d . . .
P3 P 0.91185(7) 0.23690(7) 0.5000 0.0334(2) Uani 1 2 d S . .
P4 P 0.70433(9) 0.10232(9) 0.0000 0.0453(3) Uani 1 2 d S . .
Re1 Re 0.808343(9) 0.123653(10) 0.5000 0.02690(5) Uani 1 2 d S . .
Cl1 Cl 0.45719(6) 0.08026(6) 0.25187(7) 0.0625(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.414(7) . ?
C1 Re1 1.805(5) . ?
C2 C2 1.331(10) 5_756 ?
C2 H2 1.06(5) . ?
C3 C4 1.172(6) . ?
C3 Re1 2.179(4) . ?
C4 Si1 1.836(5) . ?
C5 Si1 1.892(8) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 Si1 1.898(7) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 Si1 1.873(8) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 P1 1.826(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 P1 1.806(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 P2 1.819(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 P2 1.830(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 P2 1.810(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 P3 1.815(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 P3 1.840(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 Cl1 1.745(3) . ?
C15 Cl1 1.745(3) 2_655 ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
F1 P4 1.576(2) . ?
F2 P4 1.589(2) . ?
F3 P4 1.608(4) . ?
F4 P4 1.534(4) . ?
Si1 C7 1.873(8) 6_556 ?
Si1 C5 1.892(8) 6_556 ?
Si1 C6 1.898(8) 6_556 ?
P1 C8 1.826(3) 6_556 ?
P1 Re1 2.4458(12) . ?
P2 Re1 2.4314(8) . ?
P3 C14 1.840(3) 6_556 ?
P3 Re1 2.4407(11) . ?
P4 F1 1.576(2) 6 ?
P4 F2 1.589(2) 6 ?
Re1 C1 1.805(5) 6_556 ?
Re1 P2 2.4314(8) 6_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 Re1 177.1(4) . . ?
C2 C2 C1 125.5(7) 5_756 . ?
C2 C2 H2 108.3(17) 5_756 . ?
C1 C2 H2 123.9(15) . . ?
C4 C3 Re1 178.7(4) . . ?
C3 C4 Si1 177.8(4) . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P1 C8 H8A 109.5 . . ?
P1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
P1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P1 C9 H9A 109.5 . . ?
P1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
P1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P2 C10 H10A 109.5 . . ?
P2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
P2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P2 C11 H11A 109.5 . . ?
P2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
P2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P2 C12 H12A 109.5 . . ?
P2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
P2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P3 C13 H13A 109.5 . . ?
P3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
P3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P3 C14 H14A 109.5 . . ?
P3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
P3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Cl1 C15 Cl1 111.5(3) . 2_655 ?
Cl1 C15 H15A 109.3 . . ?
Cl1 C15 H15A 109.3 2_655 . ?
Cl1 C15 H15B 109.3 . . ?
Cl1 C15 H15B 109.3 2_655 . ?
H15A C15 H15B 108.0 . . ?
C4 Si1 C7 108.0(4) . . ?
C4 Si1 C7 108.0(4) . 6_556 ?
C7 Si1 C7 124.4(7) . 6_556 ?
C4 Si1 C5 108.2(5) . 6_556 ?
C7 Si1 C5 105.3(5) 6_556 6_556 ?
C4 Si1 C5 108.2(5) . . ?
C7 Si1 C5 105.3(5) . . ?
C5 Si1 C5 84.4(8) 6_556 . ?
C4 Si1 C6 107.1(3) . . ?
C7 Si1 C6 122.1(6) . . ?
C7 Si1 C6 84.5(5) 6_556 . ?
C5 Si1 C6 137.9(6) 6_556 . ?
C5 Si1 C6 105.4(5) . . ?
C4 Si1 C6 107.1(3) . 6_556 ?
C7 Si1 C6 84.5(5) . 6_556 ?
C7 Si1 C6 122.1(6) 6_556 6_556 ?
C5 Si1 C6 105.4(5) 6_556 6_556 ?
C5 Si1 C6 137.9(6) . 6_556 ?
C9 P1 C8 102.92(17) . . ?
C9 P1 C8 102.92(17) . 6_556 ?
C8 P1 C8 97.1(3) . 6_556 ?
C9 P1 Re1 120.24(16) . . ?
C8 P1 Re1 115.19(13) . . ?
C8 P1 Re1 115.19(13) 6_556 . ?
C12 P2 C10 103.17(19) . . ?
C12 P2 C11 98.10(17) . . ?
C10 P2 C11 103.25(17) . . ?
C12 P2 Re1 117.47(12) . . ?
C10 P2 Re1 116.27(15) . . ?
C11 P2 Re1 115.97(11) . . ?
C13 P3 C14 103.53(16) . . ?
C13 P3 C14 103.53(16) . 6_556 ?
C14 P3 C14 97.3(2) . 6_556 ?
C13 P3 Re1 120.66(17) . . ?
C14 P3 Re1 114.35(11) . . ?
C14 P3 Re1 114.35(11) 6_556 . ?
F4 P4 F1 90.70(19) . 6 ?
F4 P4 F1 90.70(19) . . ?
F1 P4 F1 88.8(2) 6 . ?
F4 P4 F2 91.25(19) . . ?
F1 P4 F2 177.94(18) 6 . ?
F1 P4 F2 90.55(12) . . ?
F4 P4 F2 91.25(19) . 6 ?
F1 P4 F2 90.55(12) 6 6 ?
F1 P4 F2 177.94(18) . 6 ?
F2 P4 F2 90.08(18) . 6 ?
F4 P4 F3 179.6(3) . . ?
F1 P4 F3 89.61(17) 6 . ?
F1 P4 F3 89.61(17) . . ?
F2 P4 F3 88.44(15) . . ?
F2 P4 F3 88.44(15) 6 . ?
C1 Re1 C1 16.8(4) 6_556 . ?
C1 Re1 C3 171.2(2) 6_556 . ?
C1 Re1 C3 171.2(2) . . ?
C1 Re1 P2 94.0(2) 6_556 6_556 ?
C1 Re1 P2 110.9(2) . 6_556 ?
C3 Re1 P2 77.55(2) . 6_556 ?
C1 Re1 P2 110.9(2) 6_556 . ?
C1 Re1 P2 94.0(2) . . ?
C3 Re1 P2 77.55(2) . . ?
P2 Re1 P2 155.07(4) 6_556 . ?
C1 Re1 P3 83.00(16) 6_556 . ?
C1 Re1 P3 83.00(16) . . ?
C3 Re1 P3 94.57(11) . . ?
P2 Re1 P3 91.50(2) 6_556 . ?
P2 Re1 P3 91.50(2) . . ?
C1 Re1 P1 87.13(16) 6_556 . ?
C1 Re1 P1 87.13(16) . . ?
C3 Re1 P1 95.40(11) . . ?
P2 Re1 P1 90.65(2) 6_556 . ?
P2 Re1 P1 90.65(2) . . ?
P3 Re1 P1 170.03(4) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        30.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.101
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
####################################################################### 
# 
# 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_7[PF6]2_ccdc859309
_database_code_depnum_ccdc_archive 'CCDC 859309'
_audit_update_record             
;
2015-08-05 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;
_publcif_datablock.id            {f6213d1e-dee2-4ac8-90d7-fac0b5193909}

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H90 P8 Re2 Si2, 2(F6 P), 2(C H2 Cl2)'
_chemical_formula_sum            'C40 H94 Cl4 F12 P10 Re2 Si2'
_chemical_formula_weight         1683.25

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n n m'
_symmetry_space_group_name_Hall  '-P 2 2n'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'-x-1/2, y-1/2, z-1/2'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.2406(2)
_cell_length_b                   15.7552(2)
_cell_length_c                   14.4581(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3699.45(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    183(2)
_cell_measurement_reflns_used    15757
_cell_measurement_theta_min      2.5797
_cell_measurement_theta_max      32.7742

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1676
_exptl_absorpt_coefficient_mu    3.718
_exptl_absorpt_correction_T_min  0.358
_exptl_absorpt_correction_T_max  0.570
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Version 1.171.33.41 (Oxford diffraction, 2009).
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           ?

_diffrn_ambient_temperature      183(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
; Goniometer Xcalibur, detector: Ruby
Oxford Diffraction (2007). Oxford Diffraction Ltd.,
Xcalibur CCD system
;
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_standards_number         2
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  40
_diffrn_standards_decay_%        0
_diffrn_reflns_number            31036
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.59
_diffrn_reflns_theta_max         30.50
_reflns_number_total             5859
_reflns_number_gt                4500
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, version 1.171.33.41 (Oxford Diffraction, 2009)
;
_computing_cell_refinement       
;
CrysAlisPro, version 1.171.33.41
;
_computing_data_reduction        
;
CrysAlisPro, version 1.171.33.41
;
_computing_structure_solution    
; SHELXS97 (Sheldrick, 2008) 
;
_computing_structure_refinement  
; SHELXL97 (Sheldrick, 2008)
;
_computing_molecular_graphics    
;
ORTEP-3 for Windows (Farrugia, 1997) and/or Mercury (Macrae et
al.,
2006)
;
_computing_publication_material  
; 
WinGX (Farrugia, 1999), PLATON for Windows (Spek, 2003) and
publCIF (Westrip, 2010)
;

_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.

All species lie on special positions: the rhenium dication on center of
inversions, two-fold axes and mirror planes, the PF₆ ions on mirror planes
and the solvent molecules of CH₂Cl₂ on two-fold axes. The methyl groups
bounded to the silicon atom are rotationally disordered over two positions.
The disorder was refined with the help of restraints on geometry (SADI) and
displacement parameters (EADP). All hydrogen positions were calculated after
each cycle of refinement using a riding model with C-H distances in the range
0.96 -- 0.97 Å and their isotropic displacement parameters constrained to
1.2 (CH₂) or 1.5 times (CH₃) the value of Ueq of the carbon atom
it binds to.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0394P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5859
_refine_ls_number_parameters     189
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0257
_refine_ls_wR_factor_ref         0.0676
_refine_ls_wR_factor_gt          0.0657
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_restrained_S_all      0.981
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3935(2) 0.0587(2) 0.5000 0.0325(8) Uani 1 2 d S . .
C2 C 0.4671(2) 0.0170(3) 0.5000 0.0401(9) Uani 1 2 d S . .
C3 C 0.1982(2) 0.2106(3) 0.5000 0.0318(8) Uani 1 2 d S . .
C4 C 0.1394(3) 0.2563(3) 0.5000 0.0436(10) Uani 1 2 d S . .
C5 C -0.0383(5) 0.2532(5) 0.5445(7) 0.135(3) Uani 0.50 1 d PD . .
H5A H -0.0409 0.2017 0.5091 0.202 Uiso 0.50 1 calc PR . .
H5B H -0.0896 0.2831 0.5392 0.202 Uiso 0.50 1 calc PR . .
H5C H -0.0281 0.2398 0.6082 0.202 Uiso 0.50 1 calc PR . .
C6A C 0.0514(10) 0.4073(6) 0.5862(7) 0.135(3) Uani 0.50 1 d PD . .
H6A1 H 0.0609 0.3838 0.6465 0.202 Uiso 0.50 1 calc PR . .
H6A2 H 0.0004 0.4381 0.5863 0.202 Uiso 0.50 1 calc PR . .
H6A3 H 0.0956 0.4451 0.5705 0.202 Uiso 0.50 1 calc PR . .
C6B C 0.0455(10) 0.3708(6) 0.3842(7) 0.135(3) Uani 0.50 1 d PD . .
H6B1 H 0.0962 0.4008 0.3749 0.202 Uiso 0.50 1 calc PR . .
H6B2 H 0.0002 0.4098 0.3800 0.202 Uiso 0.50 1 calc PR . .
H6B3 H 0.0397 0.3278 0.3375 0.202 Uiso 0.50 1 calc PR . .
C7 C 0.2439(2) -0.0778(2) 0.4054(2) 0.0564(9) Uani 1 1 d . . .
H7A H 0.2135 -0.1295 0.4139 0.085 Uiso 1 1 calc R . .
H7B H 0.3017 -0.0902 0.4046 0.085 Uiso 1 1 calc R . .
H7C H 0.2283 -0.0521 0.3478 0.085 Uiso 1 1 calc R . .
C8 C 0.1101(2) 0.0000(3) 0.5000 0.0435(10) Uani 1 2 d S . .
H8A H 0.0922 0.0424 0.5433 0.065 Uiso 0.50 1 calc PR . .
H8B H 0.0879 -0.0542 0.5175 0.065 Uiso 0.50 1 calc PR . .
H8C H 0.0910 0.0146 0.4392 0.065 Uiso 0.50 1 calc PR . .
C9 C 0.1737(2) 0.1169(2) 0.7047(2) 0.0476(8) Uani 1 1 d . . .
H9A H 0.1680 0.1326 0.7686 0.071 Uiso 1 1 calc R . .
H9B H 0.1657 0.0568 0.6984 0.071 Uiso 1 1 calc R . .
H9C H 0.1332 0.1463 0.6685 0.071 Uiso 1 1 calc R . .
C10 C 0.2801(2) 0.2526(2) 0.7083(2) 0.0570(9) Uani 1 1 d . . .
H10A H 0.2440 0.2880 0.6724 0.085 Uiso 1 1 calc R . .
H10B H 0.3354 0.2739 0.7040 0.085 Uiso 1 1 calc R . .
H10C H 0.2628 0.2531 0.7718 0.085 Uiso 1 1 calc R . .
C11 C 0.3448(2) 0.0874(2) 0.7420(2) 0.0575(9) Uani 1 1 d . . .
H11A H 0.4008 0.1038 0.7303 0.086 Uiso 1 1 calc R . .
H11B H 0.3389 0.0275 0.7316 0.086 Uiso 1 1 calc R . .
H11C H 0.3308 0.1004 0.8049 0.086 Uiso 1 1 calc R . .
C12 C 0.48024(17) 0.2307(2) 0.59554(18) 0.0442(7) Uani 1 1 d . . .
H12A H 0.5212 0.2742 0.5888 0.066 Uiso 1 1 calc R . .
H12B H 0.5063 0.1760 0.5944 0.066 Uiso 1 1 calc R . .
H12C H 0.4520 0.2381 0.6533 0.066 Uiso 1 1 calc R . .
C13 C 0.3762(3) 0.3488(3) 0.5000 0.0505(11) Uani 1 2 d S . .
H13A H 0.4246 0.3838 0.5007 0.076 Uiso 1 2 calc SR . .
H13B H 0.3435 0.3606 0.5538 0.076 Uiso 0.50 1 calc PR . .
H13C H 0.3446 0.3609 0.4454 0.076 Uiso 0.50 1 calc PR . .
Si1 Si 0.04594(10) 0.32051(10) 0.5000 0.0850(6) Uani 1 2 d SD . .
P1 P 0.22129(6) -0.00523(7) 0.5000 0.0343(2) Uani 1 2 d S . .
P2 P 0.27651(5) 0.14514(5) 0.66426(5) 0.03484(16) Uani 1 1 d . . .
P3 P 0.40598(6) 0.23815(6) 0.5000 0.0331(2) Uani 1 2 d S . .
Re1 Re 0.302490(8) 0.125464(9) 0.5000 0.02370(5) Uani 1 2 d S . .
P4 P 0.20021(7) 0.10806(8) 1.0000 0.0428(3) Uani 1 2 d S . .
F1 F 0.19724(18) 0.17923(17) 0.92382(14) 0.1015(10) Uani 1 1 d . . .
F2 F 0.2942(2) 0.1094(3) 1.0000 0.133(2) Uani 1 2 d S . .
F3 F 0.19951(14) 0.03661(15) 0.92214(14) 0.0790(7) Uani 1 1 d . . .
F4 F 0.1019(2) 0.1042(3) 1.0000 0.1049(13) Uani 1 2 d S . .
Cl1 Cl -0.04339(5) 0.07994(6) 0.74877(6) 0.0606(2) Uani 1 1 d . . .
C14 C 0.0000 0.0000 0.8174(3) 0.0539(12) Uani 1 2 d S . .
H14A H 0.0422 0.0243 0.8568 0.065 Uiso 0.50 1 calc PR . .
H14B H -0.0422 -0.0243 0.8568 0.065 Uiso 0.50 1 calc PR . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.363(5) . ?
C1 Re1 1.814(4) . ?
C2 C2 1.197(8) 5_656 ?
C3 C4 1.195(5) . ?
C3 Re1 2.161(4) . ?
C4 Si1 1.824(4) . ?
C5 Si1 1.846(8) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6A Si1 1.853(8) . ?
C6A H6A1 0.9600 . ?
C6A H6A2 0.9600 . ?
C6A H6A3 0.9600 . ?
C6B Si1 1.853(8) . ?
C6B H6B1 0.9600 . ?
C6B H6B2 0.9600 . ?
C6B H6B3 0.9600 . ?
C7 P1 1.820(3) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 P1 1.808(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 P2 1.825(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 P2 1.810(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 P2 1.823(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 P3 1.837(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 P3 1.810(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
Si1 C5 1.846(8) 6_556 ?
Si1 C6A 1.853(8) 6_556 ?
Si1 C6B 1.853(8) 6_556 ?
P1 C7 1.820(3) 6_556 ?
P1 Re1 2.4452(10) . ?
P2 Re1 2.4319(7) . ?
P3 C12 1.837(3) 6_556 ?
P3 Re1 2.4447(10) . ?
Re1 P2 2.4319(7) 6_556 ?
P4 F2 1.527(4) . ?
P4 F1 1.573(2) 6_557 ?
P4 F1 1.573(2) . ?
P4 F3 1.592(2) 6_557 ?
P4 F3 1.592(2) . ?
P4 F4 1.598(4) . ?
Cl1 C14 1.752(2) . ?
C14 Cl1 1.752(2) 2 ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 Re1 173.3(3) . . ?
C2 C2 C1 177.8(6) 5_656 . ?
C4 C3 Re1 178.6(4) . . ?
C3 C4 Si1 176.7(4) . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C6A H6A1 109.5 . . ?
Si1 C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
Si1 C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
Si1 C6B H6B1 109.5 . . ?
Si1 C6B H6B2 109.5 . . ?
H6B1 C6B H6B2 109.5 . . ?
Si1 C6B H6B3 109.5 . . ?
H6B1 C6B H6B3 109.5 . . ?
H6B2 C6B H6B3 109.5 . . ?
P1 C7 H7A 109.5 . . ?
P1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
P1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P1 C8 H8A 109.5 . . ?
P1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
P1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P2 C9 H9A 109.5 . . ?
P2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
P2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P2 C10 H10A 109.5 . . ?
P2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
P2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P2 C11 H11A 109.5 . . ?
P2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
P2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P3 C12 H12A 109.5 . . ?
P3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
P3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P3 C13 H13A 109.5 . . ?
P3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
P3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C4 Si1 C5 107.3(3) . 6_556 ?
C4 Si1 C5 107.3(3) . . ?
C4 Si1 C6A 111.7(4) . . ?
C5 Si1 C6A 133.9(6) 6_556 . ?
C5 Si1 C6A 103.0(6) . . ?
C4 Si1 C6A 111.7(4) . 6_556 ?
C5 Si1 C6A 103.0(6) 6_556 6_556 ?
C5 Si1 C6A 133.9(6) . 6_556 ?
C4 Si1 C6B 103.9(4) . 6_556 ?
C6A Si1 C6B 107.0(5) 6_556 6_556 ?
C4 Si1 C6B 103.9(4) . . ?
C5 Si1 C6B 123.9(6) . . ?
C6A Si1 C6B 107.0(5) . . ?
C6B Si1 C6B 129.3(7) 6_556 . ?
C8 P1 C7 103.28(15) . 6_556 ?
C8 P1 C7 103.28(15) . . ?
C7 P1 C7 97.4(2) 6_556 . ?
C8 P1 Re1 120.02(15) . . ?
C7 P1 Re1 114.89(12) 6_556 . ?
C7 P1 Re1 114.89(12) . . ?
C10 P2 C11 103.35(17) . . ?
C10 P2 C9 98.34(15) . . ?
C11 P2 C9 103.74(15) . . ?
C10 P2 Re1 117.20(11) . . ?
C11 P2 Re1 115.63(12) . . ?
C9 P2 Re1 116.16(10) . . ?
C13 P3 C12 103.70(15) . . ?
C13 P3 C12 103.70(15) . 6_556 ?
C12 P3 C12 97.49(18) . 6_556 ?
C13 P3 Re1 121.06(17) . . ?
C12 P3 Re1 113.90(10) . . ?
C12 P3 Re1 113.90(10) 6_556 . ?
C1 Re1 C3 177.08(15) . . ?
C1 Re1 P2 102.432(19) . . ?
C3 Re1 P2 77.575(19) . . ?
C1 Re1 P2 102.432(19) . 6_556 ?
C3 Re1 P2 77.575(19) . 6_556 ?
P2 Re1 P2 155.13(4) . 6_556 ?
C1 Re1 P3 82.02(12) . . ?
C3 Re1 P3 95.06(11) . . ?
P2 Re1 P3 91.531(19) . . ?
P2 Re1 P3 91.531(19) 6_556 . ?
C1 Re1 P1 87.18(12) . . ?
C3 Re1 P1 95.74(10) . . ?
P2 Re1 P1 90.789(19) . . ?
P2 Re1 P1 90.789(19) 6_556 . ?
P3 Re1 P1 169.20(3) . . ?
F2 P4 F1 91.21(18) . 6_557 ?
F2 P4 F1 91.21(18) . . ?
F1 P4 F1 88.93(19) 6_557 . ?
F2 P4 F3 90.95(17) . 6_557 ?
F1 P4 F3 90.50(13) 6_557 6_557 ?
F1 P4 F3 177.77(16) . 6_557 ?
F2 P4 F3 90.95(17) . . ?
F1 P4 F3 177.77(16) 6_557 . ?
F1 P4 F3 90.50(13) . . ?
F3 P4 F3 90.00(18) 6_557 . ?
F2 P4 F4 178.6(3) . . ?
F1 P4 F4 89.79(15) 6_557 . ?
F1 P4 F4 89.79(15) . . ?
F3 P4 F4 88.05(14) 6_557 . ?
F3 P4 F4 88.05(14) . . ?
Cl1 C14 Cl1 111.0(2) 2 . ?
Cl1 C14 H14A 109.4 2 . ?
Cl1 C14 H14A 109.4 . . ?
Cl1 C14 H14B 109.4 2 . ?
Cl1 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C9 H9A F1 0.96 2.41 3.338(4) 162.8 .

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        30.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.678
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.099

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
