# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               Chem.Commun.

#==============================================================================

# 2. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_coden_Cambridge         0182
#TrackingRef '3a.cif'

#===============================================================================

# 1. SUBMISSION DETAILS

_publ_contact_author             
# Name and address of author for correspondence

; Josefina D\'iez
Departamento de Qu\'imica Org\'anica e Inorg\'anica
Facultad de Qu\'imica
Universidad de Oviedo
Avda. Juli\'an Claver\'ia, 8
33006 Oviedo
Spain
;

_publ_contact_author_phone       '0034 98 5102960'
_publ_contact_author_fax         '0034 98 5103446'
_publ_contact_author_email       jdv@uniovi.es
_publ_requested_coeditor_name    ?
_publ_contact_letter             
;
Oviedo 3/01/2011

Please receive the CIF for compounds 3 and 7a

submitted to be published in Green Chemistry.

Thank you very much.

J. D\'iez.
;
_journal_year                    ?
_journal_volume                  ?
_journal_issue                   ?
_journal_page_first              ?
_journal_page_last               ?

_journal_suppl_publ_number       ?
_journal_suppl_publ_pages        ?

#==============================================================================

# 3. TITLE, ABSTRACT AND AUTHOR LIST

_publ_section_title              
;
Re(I) Catalysed Isomerisation of Propargylic Alcohols into \a,\b-Unsaturated
Carbonyl Compounds: An Unprecedented Recyclable Catalytic System in Ionic
Liquids.
;

# The loop structure below should contain the names and addresses of all

#authors, in the required order of publication. Repeat as necessary.

loop_
_publ_author_name
_publ_author_address

J.Garcia-Alvarez
; Departamento de Qu\'imica Org\'anica e Inorg\'anica
Facultad de Qu\'imica
Universidad de Oviedo
Avda. Juli\'an Claver\'ia, 8
33006 Oviedo
Spain
;
J.Diez
; Departamento de Qu\'imica Org\'anica e Inorg\'anica
Facultad de Qu\'imica
Universidad de Oviedo
Avda. Juli\'an Claver\'ia, 8
33006 Oviedo
Spain
;
"Jos\'e Gimeno"
; Departamento de Qu\'imica Org\'anica e Inorg\'anica
Facultad de Qu\'imica
Universidad de Oviedo
Avda. Juli\'an Claver\'ia, 8
33006 Oviedo
Spain
;
'Christine M. Seifried'
; Departamento de Qu\'imica Org\'anica e Inorg\'anica
Facultad de Qu\'imica
Universidad de Oviedo
Avda. Juli\'an Claver\'ia, 8
33006 Oviedo
Spain
;

#===============================================================================
data_3a
_database_code_depnum_ccdc_archive 'CCDC 806226'
#TrackingRef '3a.cif'

#===============================================================================

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H32 N O5 P3 Re S, F6 Sb'
_chemical_formula_sum            'C32 H32 F6 N O5 P3 Re S Sb'
_chemical_formula_weight         1057.51
_chemical_compound_source        synthesis

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14

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

_cell_length_a                   11.2549(2)
_cell_length_b                   18.9630(3)
_cell_length_c                   36.8567(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.605(2)
_cell_angle_gamma                90.00
_cell_volume                     7777.7(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    15261
_cell_measurement_theta_min      2.1182
_cell_measurement_theta_max      30.7125

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.057
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4096
_exptl_absorpt_coefficient_mu    4.049
_exptl_absorpt_correction_T_min  0.93198
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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       CCD
_diffrn_measurement_device_type  'Goniometer Xcalibur,detector:Ruby(Gemini Mo)'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 16.0827
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            82656
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_av_sigmaI/netI    0.1924
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         30.75
_reflns_number_total             21798
_reflns_number_gt                8859
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_structure_solution    'DIRDIF-99 (Beurskens, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2007)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0202P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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         21798
_refine_ls_number_parameters     905
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1207
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0625
_refine_ls_wR_factor_gt          0.0564
_refine_ls_goodness_of_fit_ref   0.684
_refine_ls_restrained_S_all      0.684
_refine_ls_shift/su_max          0.004
_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 -0.0580(4) 0.8119(3) 0.37563(13) 0.0402(12) Uani 1 1 d . . .
C2 C -0.0723(4) 0.8838(3) 0.37486(14) 0.0540(14) Uani 1 1 d . . .
H2 H -0.0419 0.9105 0.3572 0.065 Uiso 1 1 calc R . .
C3 C -0.1309(5) 0.9160(3) 0.39990(16) 0.0692(17) Uani 1 1 d . . .
H3 H -0.1385 0.9648 0.3994 0.083 Uiso 1 1 calc R . .
C4 C -0.1792(5) 0.8783(3) 0.42584(16) 0.0658(17) Uani 1 1 d . . .
H4 H -0.2210 0.9009 0.4424 0.079 Uiso 1 1 calc R . .
C5 C -0.1645(5) 0.8072(3) 0.42681(14) 0.0663(17) Uani 1 1 d . . .
H5 H -0.1966 0.7810 0.4444 0.080 Uiso 1 1 calc R . .
C6 C -0.1031(4) 0.7728(3) 0.40229(13) 0.0502(14) Uani 1 1 d . . .
H6 H -0.0921 0.7242 0.4036 0.060 Uiso 1 1 calc R . .
C7 C -0.1201(4) 0.7606(3) 0.30410(12) 0.0416(12) Uani 1 1 d . . .
C8 C -0.1542(4) 0.8157(3) 0.27929(14) 0.0521(14) Uani 1 1 d . . .
H8 H -0.1042 0.8546 0.2790 0.062 Uiso 1 1 calc R . .
C9 C -0.2603(5) 0.8130(3) 0.25543(15) 0.0671(17) Uani 1 1 d . . .
H9 H -0.2811 0.8496 0.2389 0.081 Uiso 1 1 calc R . .
C10 C -0.3356(5) 0.7559(4) 0.25613(16) 0.0663(17) Uani 1 1 d . . .
H10 H -0.4082 0.7548 0.2403 0.080 Uiso 1 1 calc R . .
C11 C -0.3058(5) 0.7018(3) 0.27934(16) 0.0647(16) Uani 1 1 d . . .
H11 H -0.3568 0.6632 0.2793 0.078 Uiso 1 1 calc R . .
C12 C -0.1979(5) 0.7040(3) 0.30342(14) 0.0524(14) Uani 1 1 d . . .
H12 H -0.1777 0.6665 0.3194 0.063 Uiso 1 1 calc R . .
C13 C 0.1164(3) 0.8285(2) 0.32558(13) 0.0392(12) Uani 1 1 d . . .
H13A H 0.0787 0.8534 0.3039 0.047 Uiso 1 1 calc R . .
H13B H 0.1388 0.8628 0.3449 0.047 Uiso 1 1 calc R . .
C14 C 0.2215(4) 0.7447(2) 0.27146(13) 0.0383(12) Uani 1 1 d . . .
C15 C 0.1431(4) 0.7737(3) 0.24308(14) 0.0505(13) Uani 1 1 d . . .
H15 H 0.0956 0.8117 0.2478 0.061 Uiso 1 1 calc R . .
C16 C 0.1336(5) 0.7482(3) 0.20845(14) 0.0612(15) Uani 1 1 d . . .
H16 H 0.0828 0.7700 0.1895 0.073 Uiso 1 1 calc R . .
C17 C 0.1986(6) 0.6904(3) 0.20137(16) 0.0735(18) Uani 1 1 d . . .
H17 H 0.1908 0.6721 0.1777 0.088 Uiso 1 1 calc R . .
C18 C 0.2756(5) 0.6593(3) 0.22919(17) 0.0753(18) Uani 1 1 d . . .
H18 H 0.3200 0.6201 0.2242 0.090 Uiso 1 1 calc R . .
C19 C 0.2883(5) 0.6854(3) 0.26451(14) 0.0583(15) Uani 1 1 d . . .
H19 H 0.3402 0.6640 0.2833 0.070 Uiso 1 1 calc R . .
C20 C 0.3670(4) 0.8458(3) 0.31533(12) 0.0398(12) Uani 1 1 d . . .
C21 C 0.3457(5) 0.9159(3) 0.30519(15) 0.0635(16) Uani 1 1 d . . .
H21 H 0.2674 0.9323 0.2990 0.076 Uiso 1 1 calc R . .
C22 C 0.4432(7) 0.9615(3) 0.30438(18) 0.088(2) Uani 1 1 d . . .
H22 H 0.4292 1.0084 0.2978 0.106 Uiso 1 1 calc R . .
C23 C 0.5569(7) 0.9384(5) 0.31304(19) 0.094(2) Uani 1 1 d . . .
H23 H 0.6207 0.9694 0.3128 0.112 Uiso 1 1 calc R . .
C24 C 0.5783(5) 0.8699(4) 0.32207(17) 0.081(2) Uani 1 1 d . . .
H24 H 0.6573 0.8539 0.3269 0.097 Uiso 1 1 calc R . .
C25 C 0.4844(4) 0.8227(3) 0.32426(14) 0.0586(15) Uani 1 1 d . . .
H25 H 0.5006 0.7763 0.3316 0.070 Uiso 1 1 calc R . .
C26 C 0.4562(8) 0.8521(5) 0.4164(3) 0.178(5) Uani 1 1 d . . .
H26A H 0.5160 0.8160 0.4236 0.214 Uiso 1 1 calc R . .
H26B H 0.4858 0.8795 0.3974 0.214 Uiso 1 1 calc R . .
C27 C 0.4617(8) 0.8910(4) 0.4424(3) 0.176(5) Uani 1 1 d . . .
H27A H 0.4063 0.9293 0.4366 0.264 Uiso 1 1 calc R . .
H27B H 0.5418 0.9093 0.4481 0.264 Uiso 1 1 calc R . .
H27C H 0.4414 0.8654 0.4631 0.264 Uiso 1 1 calc R . .
C28 C 0.5053(5) 0.6406(3) 0.38426(18) 0.0785(19) Uani 1 1 d . . .
H28A H 0.4603 0.6304 0.3603 0.094 Uiso 1 1 calc R . .
H28B H 0.4936 0.6021 0.4007 0.094 Uiso 1 1 calc R . .
C29 C 0.6345(5) 0.6485(3) 0.38158(16) 0.089(2) Uani 1 1 d . . .
H29A H 0.6439 0.6813 0.3624 0.133 Uiso 1 1 calc R . .
H29B H 0.6671 0.6036 0.3762 0.133 Uiso 1 1 calc R . .
H29C H 0.6763 0.6658 0.4045 0.133 Uiso 1 1 calc R . .
C30 C 0.0673(4) 0.6214(2) 0.30545(15) 0.0429(13) Uani 1 1 d . . .
C31 C 0.2166(4) 0.5659(3) 0.36216(14) 0.0501(14) Uani 1 1 d . . .
C32 C -0.0088(5) 0.6024(3) 0.37031(13) 0.0469(13) Uani 1 1 d . . .
C33 C -0.1411(4) 0.7325(3) 0.52649(13) 0.0457(13) Uani 1 1 d . . .
C34 C -0.1889(5) 0.6733(3) 0.50880(15) 0.0642(16) Uani 1 1 d . . .
H34 H -0.1401 0.6345 0.5065 0.077 Uiso 1 1 calc R . .
C35 C -0.3101(6) 0.6708(4) 0.49417(17) 0.085(2) Uani 1 1 d . . .
H35 H -0.3413 0.6302 0.4822 0.102 Uiso 1 1 calc R . .
C36 C -0.3836(6) 0.7266(5) 0.49697(18) 0.084(2) Uani 1 1 d . . .
H36 H -0.4646 0.7243 0.4872 0.101 Uiso 1 1 calc R . .
C37 C -0.3361(5) 0.7868(4) 0.51451(16) 0.080(2) Uani 1 1 d . . .
H37 H -0.3852 0.8255 0.5166 0.097 Uiso 1 1 calc R . .
C38 C -0.2174(5) 0.7895(3) 0.52881(13) 0.0573(15) Uani 1 1 d . . .
H38 H -0.1865 0.8306 0.5404 0.069 Uiso 1 1 calc R . .
C39 C 0.0696(4) 0.8132(3) 0.52255(13) 0.0404(12) Uani 1 1 d . . .
C40 C 0.1044(4) 0.8005(3) 0.48883(13) 0.0552(14) Uani 1 1 d . . .
H40 H 0.1046 0.7547 0.4799 0.066 Uiso 1 1 calc R . .
C41 C 0.1386(5) 0.8552(3) 0.46837(15) 0.0678(17) Uani 1 1 d . . .
H41 H 0.1596 0.8456 0.4454 0.081 Uiso 1 1 calc R . .
C42 C 0.1428(5) 0.9230(3) 0.48044(17) 0.0707(17) Uani 1 1 d . . .
H42 H 0.1673 0.9594 0.4664 0.085 Uiso 1 1 calc R . .
C43 C 0.1097(5) 0.9355(3) 0.51392(17) 0.0734(18) Uani 1 1 d . . .
H43 H 0.1118 0.9814 0.5230 0.088 Uiso 1 1 calc R . .
C44 C 0.0726(5) 0.8805(3) 0.53478(16) 0.0676(16) Uani 1 1 d . . .
H44 H 0.0497 0.8903 0.5575 0.081 Uiso 1 1 calc R . .
C45 C 0.0090(4) 0.7692(2) 0.59331(11) 0.0431(12) Uani 1 1 d . . .
H45A H 0.0170 0.8201 0.5942 0.052 Uiso 1 1 calc R . .
H45B H -0.0688 0.7571 0.5999 0.052 Uiso 1 1 calc R . .
C46 C 0.1894(4) 0.7971(2) 0.65783(12) 0.0347(11) Uani 1 1 d . . .
C47 C 0.3001(4) 0.7889(3) 0.67796(14) 0.0531(14) Uani 1 1 d . . .
H47 H 0.3447 0.7491 0.6741 0.064 Uiso 1 1 calc R . .
C48 C 0.3485(5) 0.8370(3) 0.70373(14) 0.0617(16) Uani 1 1 d . . .
H48 H 0.4256 0.8311 0.7165 0.074 Uiso 1 1 calc R . .
C49 C 0.2795(6) 0.8945(3) 0.71023(15) 0.0629(16) Uani 1 1 d . . .
H49 H 0.3096 0.9280 0.7277 0.076 Uiso 1 1 calc R . .
C50 C 0.1679(6) 0.9018(3) 0.69111(16) 0.0665(16) Uani 1 1 d . . .
H50 H 0.1216 0.9402 0.6961 0.080 Uiso 1 1 calc R . .
C51 C 0.1210(5) 0.8550(3) 0.66487(14) 0.0604(15) Uani 1 1 d . . .
H51 H 0.0444 0.8617 0.6519 0.073 Uiso 1 1 calc R . .
C52 C 0.0589(4) 0.6654(2) 0.65207(11) 0.0368(11) Uani 1 1 d . . .
C53 C 0.1160(4) 0.6023(2) 0.66181(13) 0.0450(13) Uani 1 1 d . . .
H53 H 0.1869 0.5907 0.6531 0.054 Uiso 1 1 calc R . .
C54 C 0.0663(5) 0.5564(3) 0.68476(14) 0.0557(14) Uani 1 1 d . . .
H54 H 0.1040 0.5136 0.6913 0.067 Uiso 1 1 calc R . .
C55 C -0.0379(5) 0.5734(3) 0.69788(14) 0.0617(16) Uani 1 1 d . . .
H55 H -0.0712 0.5421 0.7130 0.074 Uiso 1 1 calc R . .
C56 C -0.0926(5) 0.6370(3) 0.68860(15) 0.0644(16) Uani 1 1 d . . .
H56 H -0.1621 0.6494 0.6979 0.077 Uiso 1 1 calc R . .
C57 C -0.0455(4) 0.6819(3) 0.66583(13) 0.0513(14) Uani 1 1 d . . .
H57 H -0.0840 0.7244 0.6594 0.062 Uiso 1 1 calc R . .
C58 C 0.4109(6) 0.8581(3) 0.5845(2) 0.115(3) Uani 1 1 d . . .
H58A H 0.4880 0.8472 0.5989 0.138 Uiso 1 1 calc R . .
H58B H 0.4200 0.8559 0.5588 0.138 Uiso 1 1 calc R . .
C59 C 0.3747(7) 0.9270(4) 0.5932(3) 0.179(4) Uani 1 1 d . . .
H59A H 0.2952 0.9361 0.5806 0.269 Uiso 1 1 calc R . .
H59B H 0.4296 0.9609 0.5858 0.269 Uiso 1 1 calc R . .
H59C H 0.3748 0.9306 0.6192 0.269 Uiso 1 1 calc R . .
C60 C 0.5312(5) 0.6462(3) 0.60982(18) 0.089(2) Uani 1 1 d . . .
H60A H 0.5353 0.6196 0.6325 0.107 Uiso 1 1 calc R . .
H60B H 0.4939 0.6166 0.5898 0.107 Uiso 1 1 calc R . .
C61 C 0.6503(5) 0.6652(4) 0.60386(19) 0.106(2) Uani 1 1 d . . .
H61A H 0.6458 0.6931 0.5820 0.160 Uiso 1 1 calc R . .
H61B H 0.6960 0.6233 0.6012 0.160 Uiso 1 1 calc R . .
H61C H 0.6888 0.6920 0.6244 0.160 Uiso 1 1 calc R . .
C62 C 0.0846(5) 0.5927(3) 0.50629(18) 0.0636(16) Uani 1 1 d . . .
C63 C 0.0049(5) 0.5847(3) 0.57155(13) 0.0449(13) Uani 1 1 d . . .
C64 C 0.2330(5) 0.5441(3) 0.56590(17) 0.0700(18) Uani 1 1 d . . .
F1 F 0.3564(3) 0.04841(18) 0.36611(11) 0.1047(12) Uani 1 1 d . . .
F2 F 0.1318(3) 0.0403(2) 0.33654(8) 0.1050(12) Uani 1 1 d . . .
F3 F 0.2045(3) 0.14843(15) 0.37894(9) 0.0919(11) Uani 1 1 d . . .
F4 F 0.0674(3) 0.05334(17) 0.40176(9) 0.0929(11) Uani 1 1 d . . .
F5 F 0.2920(3) 0.05924(19) 0.43105(9) 0.1112(13) Uani 1 1 d . . .
F6 F 0.2141(3) -0.04735(15) 0.38844(9) 0.0800(10) Uani 1 1 d . . .
F7 F 0.1660(4) 0.0031(3) -0.22207(18) 0.212(3) Uani 1 1 d . . .
F8 F 0.0746(6) 0.0080(3) -0.16068(13) 0.205(3) Uani 1 1 d . . .
F9 F -0.0241(4) -0.0670(2) -0.21773(15) 0.175(2) Uani 1 1 d . . .
F10 F -0.1229(4) 0.0514(3) -0.19821(15) 0.186(2) Uani 1 1 d . . .
F11 F -0.0365(4) 0.0476(2) -0.25741(10) 0.1264(15) Uani 1 1 d . . .
F12 F 0.0740(3) 0.11750(17) -0.20142(10) 0.1060(12) Uani 1 1 d . . .
N1 N 0.2800(3) 0.72369(18) 0.34637(9) 0.0356(9) Uani 1 1 d . . .
N2 N 0.2225(3) 0.69072(18) 0.60451(10) 0.0398(10) Uani 1 1 d . . .
O1 O 0.3523(3) 0.81502(18) 0.39799(10) 0.0661(10) Uani 1 1 d . . .
O2 O 0.4645(3) 0.7060(2) 0.39824(9) 0.0769(12) Uani 1 1 d . . .
O3 O 0.0337(3) 0.60037(18) 0.27611(10) 0.0610(10) Uani 1 1 d . . .
O4 O 0.2688(3) 0.5154(2) 0.36720(11) 0.0795(13) Uani 1 1 d . . .
O5 O -0.0875(3) 0.57320(19) 0.38044(10) 0.0680(11) Uani 1 1 d . . .
O6 O 0.3224(3) 0.80686(17) 0.59202(9) 0.0582(10) Uani 1 1 d . . .
O7 O 0.4587(3) 0.70982(19) 0.61197(9) 0.0631(10) Uani 1 1 d . . .
O8 O 0.0538(4) 0.5715(2) 0.47702(12) 0.0997(15) Uani 1 1 d . . .
O9 O 0.2868(4) 0.4936(2) 0.57094(14) 0.1080(17) Uani 1 1 d . . .
O10 O -0.0752(3) 0.55703(19) 0.58183(10) 0.0664(11) Uani 1 1 d . . .
P1 P 0.00848(10) 0.76402(6) 0.34032(3) 0.0352(3) Uani 1 1 d . . .
P2 P 0.24743(10) 0.78376(6) 0.31574(3) 0.0367(3) Uani 1 1 d . . .
P3 P 0.33441(11) 0.73460(7) 0.38963(4) 0.0465(4) Uani 1 1 d . . .
P4 P 0.01669(11) 0.73799(7) 0.54591(3) 0.0391(3) Uani 1 1 d . . .
P5 P 0.33585(11) 0.72530(7) 0.58803(4) 0.0476(4) Uani 1 1 d . . .
P6 P 0.12599(10) 0.73004(6) 0.62612(3) 0.0358(3) Uani 1 1 d . . .
Re1 Re 0.120572(16) 0.652437(10) 0.353985(5) 0.03630(6) Uani 1 1 d . . .
Re2 Re 0.137041(18) 0.629341(10) 0.553832(6) 0.04357(6) Uani 1 1 d . . .
S1 S 0.21713(12) 0.69284(8) 0.41784(4) 0.0580(4) Uani 1 1 d . . .
S2 S 0.32376(12) 0.69016(8) 0.53704(4) 0.0598(4) Uani 1 1 d . . .
Sb1 Sb 0.21215(3) 0.049765(18) 0.383695(10) 0.05117(10) Uani 1 1 d . . .
Sb2 Sb 0.02252(4) 0.02485(2) -0.209537(12) 0.06699(12) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.026(3) 0.044(3) 0.051(3) -0.005(3) 0.007(2) -0.002(2)
C2 0.053(3) 0.056(4) 0.058(4) 0.000(3) 0.026(3) 0.008(3)
C3 0.077(4) 0.049(4) 0.091(5) -0.025(3) 0.041(4) 0.002(3)
C4 0.067(4) 0.068(4) 0.070(4) -0.038(4) 0.034(3) 0.000(3)
C5 0.072(4) 0.088(5) 0.047(4) -0.020(3) 0.035(3) -0.016(4)
C6 0.052(3) 0.050(3) 0.052(3) -0.006(3) 0.018(3) 0.000(3)
C7 0.039(3) 0.050(3) 0.037(3) -0.004(3) 0.012(2) 0.004(3)
C8 0.048(3) 0.056(4) 0.051(3) 0.019(3) 0.004(3) -0.004(3)
C9 0.062(4) 0.079(5) 0.058(4) 0.029(3) 0.001(3) 0.006(4)
C10 0.047(4) 0.091(5) 0.056(4) -0.001(4) -0.007(3) 0.005(4)
C11 0.049(4) 0.083(5) 0.061(4) -0.016(4) 0.004(3) -0.009(3)
C12 0.049(3) 0.061(4) 0.046(3) 0.002(3) 0.003(3) 0.001(3)
C13 0.035(3) 0.040(3) 0.044(3) -0.002(2) 0.011(2) 0.006(2)
C14 0.043(3) 0.028(3) 0.045(3) 0.003(2) 0.011(3) -0.004(2)
C15 0.062(4) 0.047(3) 0.044(3) -0.002(3) 0.013(3) 0.009(3)
C16 0.071(4) 0.078(4) 0.035(4) 0.002(3) 0.011(3) -0.001(3)
C17 0.099(5) 0.085(5) 0.038(4) -0.017(4) 0.017(4) -0.006(4)
C18 0.089(5) 0.080(5) 0.061(4) -0.016(4) 0.027(4) 0.018(4)
C19 0.077(4) 0.055(4) 0.044(4) -0.004(3) 0.014(3) 0.027(3)
C20 0.042(3) 0.038(3) 0.043(3) -0.014(3) 0.021(2) -0.004(2)
C21 0.062(4) 0.056(4) 0.077(4) 0.005(3) 0.026(3) -0.003(3)
C22 0.110(6) 0.053(4) 0.113(6) -0.019(4) 0.055(5) -0.030(4)
C23 0.080(6) 0.112(7) 0.099(6) -0.021(5) 0.046(5) -0.048(5)
C24 0.051(4) 0.109(6) 0.087(5) -0.017(5) 0.026(3) -0.027(4)
C25 0.043(3) 0.067(4) 0.066(4) 0.010(3) 0.008(3) -0.011(3)
C26 0.197(10) 0.118(8) 0.186(10) -0.106(7) -0.080(8) 0.055(7)
C27 0.189(9) 0.098(7) 0.198(11) -0.043(7) -0.106(8) 0.022(6)
C28 0.065(4) 0.046(4) 0.116(5) 0.007(4) -0.013(4) 0.017(3)
C29 0.060(4) 0.115(6) 0.094(5) 0.017(4) 0.018(4) 0.018(4)
C30 0.047(3) 0.028(3) 0.058(4) 0.003(3) 0.020(3) 0.006(2)
C31 0.042(3) 0.054(4) 0.054(4) 0.008(3) 0.002(3) -0.004(3)
C32 0.066(4) 0.038(3) 0.036(3) 0.003(2) 0.005(3) 0.007(3)
C33 0.048(3) 0.054(3) 0.036(3) 0.003(3) 0.007(3) -0.002(3)
C34 0.052(4) 0.065(4) 0.072(4) -0.001(3) -0.004(3) -0.007(3)
C35 0.083(5) 0.092(6) 0.074(5) 0.002(4) -0.009(4) -0.029(4)
C36 0.050(4) 0.124(7) 0.075(5) 0.027(5) -0.001(4) -0.012(5)
C37 0.039(4) 0.141(7) 0.060(4) 0.008(4) 0.001(3) 0.015(4)
C38 0.047(4) 0.079(4) 0.045(3) -0.016(3) 0.004(3) 0.002(3)
C39 0.035(3) 0.048(3) 0.039(3) 0.001(3) 0.008(2) -0.002(2)
C40 0.073(4) 0.057(4) 0.039(3) -0.003(3) 0.019(3) -0.009(3)
C41 0.091(4) 0.072(5) 0.045(3) 0.007(4) 0.023(3) -0.010(4)
C42 0.081(4) 0.060(4) 0.077(5) 0.018(4) 0.031(4) -0.011(3)
C43 0.104(5) 0.035(3) 0.084(5) -0.009(3) 0.023(4) -0.005(3)
C44 0.099(5) 0.049(4) 0.061(4) -0.012(3) 0.034(4) -0.005(3)
C45 0.049(3) 0.052(3) 0.030(3) 0.002(2) 0.012(2) 0.008(2)
C46 0.041(3) 0.031(3) 0.032(3) -0.002(2) 0.007(2) -0.001(2)
C47 0.046(3) 0.063(4) 0.049(4) -0.007(3) 0.005(3) 0.002(3)
C48 0.049(3) 0.083(5) 0.050(4) -0.017(3) -0.003(3) -0.006(3)
C49 0.091(5) 0.041(4) 0.052(4) -0.018(3) -0.004(4) -0.015(3)
C50 0.089(5) 0.036(3) 0.069(4) -0.007(3) -0.006(4) 0.011(3)
C51 0.061(4) 0.064(4) 0.051(4) -0.009(3) -0.009(3) 0.010(3)
C52 0.035(3) 0.048(3) 0.028(3) -0.004(2) 0.007(2) 0.003(2)
C53 0.042(3) 0.039(3) 0.054(3) -0.002(3) 0.005(3) 0.005(3)
C54 0.071(4) 0.039(3) 0.052(4) 0.013(3) -0.004(3) -0.006(3)
C55 0.082(4) 0.045(4) 0.061(4) 0.013(3) 0.021(3) -0.014(3)
C56 0.069(4) 0.059(4) 0.075(4) -0.001(3) 0.041(3) -0.004(3)
C57 0.058(3) 0.047(3) 0.052(3) 0.009(3) 0.018(3) -0.001(3)
C58 0.100(5) 0.050(5) 0.208(9) -0.023(5) 0.060(6) -0.020(4)
C59 0.117(7) 0.077(6) 0.331(14) -0.015(8) -0.004(8) -0.040(5)
C60 0.070(4) 0.086(5) 0.106(5) 0.024(4) -0.005(4) 0.024(4)
C61 0.052(4) 0.129(6) 0.144(7) 0.010(5) 0.034(4) 0.017(4)
C62 0.071(4) 0.051(4) 0.074(5) -0.016(3) 0.026(4) -0.006(3)
C63 0.057(4) 0.039(3) 0.038(3) -0.003(3) 0.007(3) 0.000(3)
C64 0.073(4) 0.055(4) 0.090(5) -0.013(4) 0.042(4) -0.003(3)
F1 0.085(2) 0.092(3) 0.151(3) -0.022(2) 0.061(2) -0.002(2)
F2 0.122(3) 0.131(3) 0.057(2) -0.005(2) -0.003(2) 0.031(2)
F3 0.140(3) 0.0414(19) 0.110(3) 0.0110(19) 0.070(2) 0.0109(19)
F4 0.095(2) 0.086(2) 0.113(3) 0.015(2) 0.064(2) 0.0171(19)
F5 0.150(3) 0.098(3) 0.076(3) -0.024(2) -0.014(2) 0.007(2)
F6 0.092(2) 0.050(2) 0.096(3) -0.0027(18) 0.009(2) 0.0142(17)
F7 0.080(3) 0.181(5) 0.379(8) -0.155(5) 0.051(4) -0.015(3)
F8 0.342(8) 0.126(4) 0.122(4) 0.054(3) -0.051(4) -0.017(4)
F9 0.156(4) 0.073(3) 0.268(6) 0.020(3) -0.058(4) -0.037(3)
F10 0.106(4) 0.252(6) 0.219(6) 0.009(5) 0.080(4) -0.004(3)
F11 0.188(4) 0.101(3) 0.078(3) 0.004(2) -0.018(3) -0.037(3)
F12 0.136(3) 0.065(2) 0.113(3) -0.012(2) 0.006(2) -0.019(2)
N1 0.032(2) 0.041(2) 0.034(2) -0.0021(19) 0.0082(18) 0.0031(18)
N2 0.040(2) 0.037(2) 0.044(2) -0.0057(19) 0.0105(19) 0.0000(18)
O1 0.070(3) 0.057(3) 0.068(3) -0.013(2) 0.001(2) -0.016(2)
O2 0.060(3) 0.116(4) 0.050(2) -0.016(2) -0.0063(19) 0.037(2)
O3 0.085(3) 0.048(2) 0.048(2) -0.006(2) 0.003(2) -0.0013(19)
O4 0.074(3) 0.046(3) 0.118(4) 0.022(2) 0.015(3) 0.025(2)
O5 0.065(3) 0.055(3) 0.088(3) 0.025(2) 0.025(2) 0.001(2)
O6 0.060(2) 0.050(2) 0.070(3) -0.0060(19) 0.026(2) -0.0120(19)
O7 0.036(2) 0.077(3) 0.077(3) -0.005(2) 0.0099(19) 0.0109(19)
O8 0.126(4) 0.107(4) 0.066(3) -0.048(3) 0.018(3) -0.016(3)
O9 0.121(4) 0.062(3) 0.152(5) 0.019(3) 0.058(3) 0.046(3)
O10 0.069(3) 0.060(3) 0.074(3) -0.003(2) 0.023(2) -0.012(2)
P1 0.0364(7) 0.0345(7) 0.0361(8) 0.0021(6) 0.0095(6) 0.0040(6)
P2 0.0376(7) 0.0373(7) 0.0373(8) -0.0007(6) 0.0125(6) 0.0017(6)
P3 0.0432(8) 0.0551(9) 0.0405(8) -0.0044(7) 0.0039(7) 0.0087(7)
P4 0.0430(8) 0.0421(8) 0.0331(7) -0.0045(6) 0.0089(6) 0.0017(6)
P5 0.0356(8) 0.0517(9) 0.0576(10) -0.0061(7) 0.0137(7) -0.0005(7)
P6 0.0354(7) 0.0383(7) 0.0343(7) -0.0015(6) 0.0070(6) 0.0032(6)
Re1 0.03984(12) 0.03270(11) 0.03694(12) 0.00161(10) 0.00762(9) 0.00329(9)
Re2 0.04742(13) 0.03858(12) 0.04747(13) -0.00736(10) 0.01606(10) 0.00048(10)
S1 0.0668(10) 0.0705(10) 0.0381(8) -0.0043(7) 0.0123(7) -0.0087(8)
S2 0.0537(9) 0.0689(10) 0.0632(10) -0.0097(8) 0.0296(8) -0.0056(7)
Sb1 0.0623(2) 0.0428(2) 0.0516(2) 0.00004(18) 0.01872(19) 0.01050(18)
Sb2 0.0723(3) 0.0502(3) 0.0767(3) 0.0102(2) 0.0054(2) -0.0046(2)

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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 1.372(6) . ?
C1 C6 1.386(6) . ?
C1 P1 1.836(5) . ?
C2 C3 1.357(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.369(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.358(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.381(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.383(6) . ?
C7 C8 1.403(6) . ?
C7 P1 1.817(5) . ?
C8 C9 1.374(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.377(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.346(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.393(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 P2 1.785(4) . ?
C13 P1 1.861(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.378(6) . ?
C14 C19 1.397(6) . ?
C14 P2 1.776(5) . ?
C15 C16 1.354(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.364(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.373(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.380(7) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C25 1.385(6) . ?
C20 C21 1.392(6) . ?
C20 P2 1.788(4) . ?
C21 C22 1.401(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.345(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.353(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.397(7) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.203(9) . ?
C26 O1 1.443(9) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 O2 1.444(6) . ?
C28 C29 1.480(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 O3 1.162(5) . ?
C30 Re1 1.893(6) . ?
C31 O4 1.125(5) . ?
C31 Re1 1.962(6) . ?
C32 O5 1.153(5) . ?
C32 Re1 1.909(6) . ?
C33 C34 1.367(6) . ?
C33 C38 1.392(6) . ?
C33 P4 1.816(5) . ?
C34 C35 1.390(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.356(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.379(8) . ?
C36 H36 0.9300 . ?
C37 C38 1.361(7) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C44 1.353(6) . ?
C39 C40 1.378(6) . ?
C39 P4 1.812(5) . ?
C40 C41 1.370(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.358(7) . ?
C41 H41 0.9300 . ?
C42 C43 1.362(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.397(7) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 P6 1.808(4) . ?
C45 P4 1.858(4) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.360(6) . ?
C46 C51 1.389(6) . ?
C46 P6 1.800(4) . ?
C47 C48 1.369(6) . ?
C47 H47 0.9300 . ?
C48 C49 1.380(7) . ?
C48 H48 0.9300 . ?
C49 C50 1.352(7) . ?
C49 H49 0.9300 . ?
C50 C51 1.359(7) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 C53 1.380(6) . ?
C52 C57 1.383(6) . ?
C52 P6 1.790(4) . ?
C53 C54 1.389(6) . ?
C53 H53 0.9300 . ?
C54 C55 1.372(6) . ?
C54 H54 0.9300 . ?
C55 C56 1.374(7) . ?
C55 H55 0.9300 . ?
C56 C57 1.357(6) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C58 C59 1.420(8) . ?
C58 O6 1.448(6) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 C61 1.437(7) . ?
C60 O7 1.465(6) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 O8 1.154(6) . ?
C62 Re2 1.895(6) . ?
C63 O10 1.155(5) . ?
C63 Re2 1.909(5) . ?
C64 O9 1.132(6) . ?
C64 Re2 1.959(6) . ?
F1 Sb1 1.836(3) . ?
F2 Sb1 1.844(3) . ?
F3 Sb1 1.880(3) . ?
F4 Sb1 1.851(3) . ?
F5 Sb1 1.849(3) . ?
F6 Sb1 1.850(3) . ?
F7 Sb2 1.793(4) . ?
F8 Sb2 1.836(4) . ?
F9 Sb2 1.830(4) . ?
F10 Sb2 1.820(4) . ?
F11 Sb2 1.841(3) . ?
F12 Sb2 1.860(3) . ?
N1 P2 1.607(4) . ?
N1 P3 1.633(4) . ?
N1 Re1 2.297(3) . ?
N2 P6 1.621(3) . ?
N2 P5 1.630(4) . ?
N2 Re2 2.287(4) . ?
O1 P3 1.563(4) . ?
O2 P3 1.549(3) . ?
O6 P5 1.563(3) . ?
O7 P5 1.553(3) . ?
P1 Re1 2.4764(12) . ?
P3 S1 1.9650(19) . ?
P4 Re2 2.4589(12) . ?
P5 S2 1.9794(19) . ?
Re1 S1 2.5577(13) . ?
Re2 S2 2.5532(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 119.4(4) . . ?
C2 C1 P1 122.4(4) . . ?
C6 C1 P1 118.0(4) . . ?
C3 C2 C1 120.0(5) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 121.6(5) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 118.5(5) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 C6 121.5(5) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 119.0(5) . . ?
C5 C6 H6 120.5 . . ?
C1 C6 H6 120.5 . . ?
C12 C7 C8 117.0(5) . . ?
C12 C7 P1 118.2(4) . . ?
C8 C7 P1 124.3(4) . . ?
C9 C8 C7 121.2(5) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C10 119.7(5) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 121.0(5) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 119.5(6) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C7 C12 C11 121.6(5) . . ?
C7 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
P2 C13 P1 110.0(2) . . ?
P2 C13 H13A 109.7 . . ?
P1 C13 H13A 109.7 . . ?
P2 C13 H13B 109.7 . . ?
P1 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C15 C14 C19 118.9(5) . . ?
C15 C14 P2 122.0(4) . . ?
C19 C14 P2 119.0(4) . . ?
C16 C15 C14 121.7(5) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 119.9(5) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 119.9(5) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 121.0(5) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C14 118.6(5) . . ?
C18 C19 H19 120.7 . . ?
C14 C19 H19 120.7 . . ?
C25 C20 C21 119.0(4) . . ?
C25 C20 P2 118.9(4) . . ?
C21 C20 P2 122.1(4) . . ?
C20 C21 C22 119.4(5) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C23 C22 C21 120.9(6) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 120.0(6) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C25 121.4(6) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C20 C25 C24 119.2(5) . . ?
C20 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C27 C26 O1 127.9(10) . . ?
C27 C26 H26A 105.3 . . ?
O1 C26 H26A 105.3 . . ?
C27 C26 H26B 105.3 . . ?
O1 C26 H26B 105.3 . . ?
H26A C26 H26B 106.0 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O2 C28 C29 107.7(5) . . ?
O2 C28 H28A 110.2 . . ?
C29 C28 H28A 110.2 . . ?
O2 C28 H28B 110.2 . . ?
C29 C28 H28B 110.2 . . ?
H28A C28 H28B 108.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O3 C30 Re1 177.9(4) . . ?
O4 C31 Re1 178.0(5) . . ?
O5 C32 Re1 178.9(5) . . ?
C34 C33 C38 117.7(5) . . ?
C34 C33 P4 121.8(4) . . ?
C38 C33 P4 120.5(4) . . ?
C33 C34 C35 120.5(6) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C36 C35 C34 121.2(6) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C35 C36 C37 118.9(6) . . ?
C35 C36 H36 120.6 . . ?
C37 C36 H36 120.6 . . ?
C38 C37 C36 120.2(6) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C33 121.6(6) . . ?
C37 C38 H38 119.2 . . ?
C33 C38 H38 119.2 . . ?
C44 C39 C40 117.9(5) . . ?
C44 C39 P4 125.3(4) . . ?
C40 C39 P4 116.7(4) . . ?
C41 C40 C39 120.4(5) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C42 C41 C40 122.3(5) . . ?
C42 C41 H41 118.9 . . ?
C40 C41 H41 118.9 . . ?
C41 C42 C43 117.5(5) . . ?
C41 C42 H42 121.3 . . ?
C43 C42 H42 121.3 . . ?
C42 C43 C44 120.8(5) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C39 C44 C43 121.1(5) . . ?
C39 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
P6 C45 P4 111.5(2) . . ?
P6 C45 H45A 109.3 . . ?
P4 C45 H45A 109.3 . . ?
P6 C45 H45B 109.3 . . ?
P4 C45 H45B 109.3 . . ?
H45A C45 H45B 108.0 . . ?
C47 C46 C51 118.4(4) . . ?
C47 C46 P6 121.1(4) . . ?
C51 C46 P6 120.2(4) . . ?
C46 C47 C48 122.7(5) . . ?
C46 C47 H47 118.7 . . ?
C48 C47 H47 118.7 . . ?
C47 C48 C49 118.1(5) . . ?
C47 C48 H48 121.0 . . ?
C49 C48 H48 121.0 . . ?
C50 C49 C48 119.6(5) . . ?
C50 C49 H49 120.2 . . ?
C48 C49 H49 120.2 . . ?
C49 C50 C51 122.4(5) . . ?
C49 C50 H50 118.8 . . ?
C51 C50 H50 118.8 . . ?
C50 C51 C46 118.8(5) . . ?
C50 C51 H51 120.6 . . ?
C46 C51 H51 120.6 . . ?
C53 C52 C57 119.3(4) . . ?
C53 C52 P6 121.0(3) . . ?
C57 C52 P6 119.4(4) . . ?
C52 C53 C54 119.1(4) . . ?
C52 C53 H53 120.4 . . ?
C54 C53 H53 120.4 . . ?
C55 C54 C53 120.7(5) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C54 C55 C56 119.6(5) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 H55 120.2 . . ?
C57 C56 C55 120.1(5) . . ?
C57 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
C56 C57 C52 121.1(5) . . ?
C56 C57 H57 119.4 . . ?
C52 C57 H57 119.4 . . ?
C59 C58 O6 110.2(6) . . ?
C59 C58 H58A 109.6 . . ?
O6 C58 H58A 109.6 . . ?
C59 C58 H58B 109.6 . . ?
O6 C58 H58B 109.6 . . ?
H58A C58 H58B 108.1 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 O7 110.0(5) . . ?
C61 C60 H60A 109.7 . . ?
O7 C60 H60A 109.7 . . ?
C61 C60 H60B 109.7 . . ?
O7 C60 H60B 109.7 . . ?
H60A C60 H60B 108.2 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O8 C62 Re2 178.6(5) . . ?
O10 C63 Re2 179.0(5) . . ?
O9 C64 Re2 176.2(6) . . ?
P2 N1 P3 127.5(2) . . ?
P2 N1 Re1 113.74(17) . . ?
P3 N1 Re1 98.09(16) . . ?
P6 N2 P5 128.1(2) . . ?
P6 N2 Re2 113.86(18) . . ?
P5 N2 Re2 99.06(17) . . ?
C26 O1 P3 129.8(4) . . ?
C28 O2 P3 124.7(3) . . ?
C58 O6 P5 124.5(3) . . ?
C60 O7 P5 125.5(4) . . ?
C7 P1 C1 100.0(2) . . ?
C7 P1 C13 107.0(2) . . ?
C1 P1 C13 103.6(2) . . ?
C7 P1 Re1 116.39(16) . . ?
C1 P1 Re1 121.87(17) . . ?
C13 P1 Re1 106.60(13) . . ?
N1 P2 C14 109.8(2) . . ?
N1 P2 C13 107.62(19) . . ?
C14 P2 C13 111.0(2) . . ?
N1 P2 C20 112.3(2) . . ?
C14 P2 C20 106.7(2) . . ?
C13 P2 C20 109.6(2) . . ?
O2 P3 O1 102.2(2) . . ?
O2 P3 N1 111.13(19) . . ?
O1 P3 N1 109.5(2) . . ?
O2 P3 S1 116.10(17) . . ?
O1 P3 S1 111.47(15) . . ?
N1 P3 S1 106.39(14) . . ?
C39 P4 C33 103.3(2) . . ?
C39 P4 C45 105.2(2) . . ?
C33 P4 C45 102.0(2) . . ?
C39 P4 Re2 120.09(15) . . ?
C33 P4 Re2 119.18(18) . . ?
C45 P4 Re2 104.91(14) . . ?
O7 P5 O6 102.95(19) . . ?
O7 P5 N2 113.1(2) . . ?
O6 P5 N2 105.71(18) . . ?
O7 P5 S2 113.88(14) . . ?
O6 P5 S2 115.37(15) . . ?
N2 P5 S2 105.77(15) . . ?
N2 P6 C52 108.3(2) . . ?
N2 P6 C46 114.5(2) . . ?
C52 P6 C46 107.1(2) . . ?
N2 P6 C45 109.5(2) . . ?
C52 P6 C45 108.3(2) . . ?
C46 P6 C45 108.8(2) . . ?
C30 Re1 C32 89.7(2) . . ?
C30 Re1 C31 88.5(2) . . ?
C32 Re1 C31 87.97(19) . . ?
C30 Re1 N1 102.12(16) . . ?
C32 Re1 N1 167.83(16) . . ?
C31 Re1 N1 95.06(16) . . ?
C30 Re1 P1 89.65(14) . . ?
C32 Re1 P1 95.70(14) . . ?
C31 Re1 P1 175.90(14) . . ?
N1 Re1 P1 81.72(9) . . ?
C30 Re1 S1 173.39(14) . . ?
C32 Re1 S1 95.61(15) . . ?
C31 Re1 S1 87.75(15) . . ?
N1 Re1 S1 72.79(9) . . ?
P1 Re1 S1 93.70(4) . . ?
C62 Re2 C63 90.2(2) . . ?
C62 Re2 C64 89.5(2) . . ?
C63 Re2 C64 89.3(2) . . ?
C62 Re2 N2 167.51(18) . . ?
C63 Re2 N2 101.55(16) . . ?
C64 Re2 N2 94.8(2) . . ?
C62 Re2 P4 96.19(17) . . ?
C63 Re2 P4 88.21(14) . . ?
C64 Re2 P4 173.75(17) . . ?
N2 Re2 P4 80.06(9) . . ?
C62 Re2 S2 95.46(16) . . ?
C63 Re2 S2 174.09(15) . . ?
C64 Re2 S2 88.97(16) . . ?
N2 Re2 S2 72.98(9) . . ?
P4 Re2 S2 92.95(4) . . ?
P3 S1 Re1 81.97(6) . . ?
P5 S2 Re2 82.19(6) . . ?
F1 Sb1 F2 90.05(17) . . ?
F1 Sb1 F5 90.23(18) . . ?
F2 Sb1 F5 179.73(17) . . ?
F1 Sb1 F6 91.20(14) . . ?
F2 Sb1 F6 89.41(15) . . ?
F5 Sb1 F6 90.59(15) . . ?
F1 Sb1 F4 178.63(16) . . ?
F2 Sb1 F4 90.51(16) . . ?
F5 Sb1 F4 89.22(17) . . ?
F6 Sb1 F4 90.06(14) . . ?
F1 Sb1 F3 90.67(14) . . ?
F2 Sb1 F3 89.96(16) . . ?
F5 Sb1 F3 90.02(16) . . ?
F6 Sb1 F3 178.03(13) . . ?
F4 Sb1 F3 88.08(14) . . ?
F7 Sb2 F10 176.9(3) . . ?
F7 Sb2 F9 89.2(2) . . ?
F10 Sb2 F9 93.2(2) . . ?
F7 Sb2 F8 92.6(3) . . ?
F10 Sb2 F8 89.4(3) . . ?
F9 Sb2 F8 92.2(2) . . ?
F7 Sb2 F11 91.0(3) . . ?
F10 Sb2 F11 87.0(2) . . ?
F9 Sb2 F11 90.7(2) . . ?
F8 Sb2 F11 175.5(2) . . ?
F7 Sb2 F12 89.29(19) . . ?
F10 Sb2 F12 88.4(2) . . ?
F9 Sb2 F12 178.5(2) . . ?
F8 Sb2 F12 87.7(2) . . ?
F11 Sb2 F12 89.51(16) . . ?

_diffrn_measured_fraction_theta_max 0.898
_diffrn_reflns_theta_full        30.75
_diffrn_measured_fraction_theta_full 0.898
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.101
#===END