# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_cm63aas
_database_code_depnum_ccdc_archive 'CCDC 1812815'
_audit_update_record             
;
2018-01-25 deposited with the CCDC.
2018-03-02 downloaded from the CCDC.
;

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


#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        .
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         'C35 H84 N O P5 Re6 Se8, 2 (B F4)'
_chemical_formula_sum            'C35 H84 B2 F8 N O P5 Re6 Se8'
_chemical_formula_weight         2612.38
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

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'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   12.0673(13)
_cell_length_b                   20.309(2)
_cell_length_c                   12.8377(14)
_cell_angle_alpha                90
_cell_angle_beta                 94.2180(10)
_cell_angle_gamma                90
_cell_volume                     3137.7(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    181(2)
_cell_measurement_reflns_used    9343
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      27.75

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.765
_exptl_crystal_F_000             2376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.071


loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 -1.00 0.0840
0.00 1.00 1.00 0.0680
-1.00 0.00 0.00 0.0310
1.00 0.00 0.00 0.0350
1.00 -2.00 0.00 0.0310
-1.00 -1.00 -2.00 0.0980

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    16.347
_shelx_estimated_absorpt_T_min   0.095
_shelx_estimated_absorpt_T_max   0.390
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.1422
_exptl_absorpt_correction_T_max  0.4062
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      181(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38981
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.692
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7374
_reflns_number_gt                5856
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2010)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'EnCIFer 1.5 (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;



The structure reported here can be refined with the formulation 
[Re₆Se₈(PEt₃)₆](BF₄)₂ 
for a final R₁ of ca. 3.5%.  Initially, then, it was believed 
that this structure 
may just be a solvent-free crystal of 
[Re₆Se₈(PEt₃)₆](BF₄)₂ . Spectroscopically, 
however, it is distinct from [Re₆Se₈(PEt₃)₆](BF₄)₂ . 
Specifically, the ³¹P {¹H} NMR spectrum of the crystals is 
distinctive for a 5:1 PEt₃:oxazine.  There is some evidence of 
disorder in the BF₄⁻ anion and, more importantly, in the cation.
Many of the issues related to the refinement are as a result of the
symmetry and distribution of the electron density of a single oxazine
on the molecule over two configurations and three crystallographically
unique sites for six chemically unique Re atoms.  Modeling was done
to include only the highest electron density sites, not all possible
configurations, with diminshing improvement to refinement with
increasing modeling. Specifically:
  Minor ring density is evident in the difference map at 
all three crystallographically-unique PEt₃ sites.  
Free-refinement of the occupancy of the oxazine ring and PEt₃ 
leads to chemically-unsatisfactory results, but 
occupancies of ca. 80-86% for the three PEt₃ 
moieties.  One of the three sites shows only marginal density
 for the oxazine, and modeling of that site was abandoned.  
Attempting to model only one site also leads to 
chemically-unreasonable results.  
Final occupancies were fixed at PEt₃:L ratios of 80/20, 70/30, and 
100/0 and oxazine rings were constrained with typical reported 
bond lengths and angles based on values in over 2000 
oxazine-containing structures for a final R₁ of 3.24%. 
The oxazine was only modeled in one possible configuration for each site,
(e.g. not over a 180 ° rotation of the plane)
 leading to larger displacement ellipsoids and residual shifts
 in the final refinement, but no further modeling was done, 
given such limited electron density.
Even with many refinement cycles, the 
oxadizine units move greatly, with little impact on the remainder of the 
model.  With the large shifts, a damp command was left in, even on the
final refinement.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0333P)²+8.8287P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7374
_refine_ls_number_parameters     435
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0830
_refine_ls_wR_factor_gt          0.0760
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.233
_refine_ls_shift/su_mean         0.006


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------# 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.60723(2) 0.93858(2) 0.46625(2) 0.03407(5) Uani 1 1 d . . . . .
Re2 Re 0.41439(2) 0.93247(2) 0.55206(2) 0.03392(5) Uani 1 1 d . . . . .
Re3 Re 0.42653(2) 0.98901(2) 0.36764(2) 0.03407(5) Uani 1 1 d . . . . .
Se1 Se 0.24732(4) 0.98344(3) 0.45557(4) 0.04052(13) Uani 1 1 d . . . . .
Se2 Se 0.45137(5) 0.86661(3) 0.39191(4) 0.03861(12) Uani 1 1 d . . . . .
Se3 Se 0.38620(5) 1.00453(3) 0.70765(4) 0.03990(13) Uani 1 1 d . . . . .
Se4 Se 0.59019(5) 0.88743(3) 0.64328(4) 0.04162(13) Uani 1 1 d . . . . .
P1 P 0.74850(17) 0.85754(9) 0.42238(16) 0.0422(5) Uani 0.8 1 d . . P A 1
C1 C 0.8935(6) 0.8856(4) 0.4412(7) 0.068(3) Uani 0.8 1 d . . P A 1
H1A H 0.9063 0.9051 0.5118 0.082 Uiso 0.8 1 calc R U P A 1
H1B H 0.9435 0.8472 0.4374 0.082 Uiso 0.8 1 calc R U P A 1
C2 C 0.9228(8) 0.9362(4) 0.3605(8) 0.080(3) Uani 0.8 1 d . . P A 1
H2A H 0.9092 0.9175 0.2904 0.121 Uiso 0.8 1 calc R U P A 1
H2B H 1.0014 0.9482 0.3724 0.121 Uiso 0.8 1 calc R U P A 1
H2C H 0.8767 0.9755 0.3668 0.121 Uiso 0.8 1 calc R U P A 1
C3 C 0.7567(7) 0.7831(4) 0.5039(7) 0.062(2) Uani 0.8 1 d . . P A 1
H3A H 0.8222 0.7573 0.4856 0.074 Uiso 0.8 1 calc R U P A 1
H3B H 0.7703 0.7969 0.5777 0.074 Uiso 0.8 1 calc R U P A 1
C4 C 0.6550(10) 0.7372(5) 0.4960(11) 0.107(5) Uani 0.8 1 d . . P A 1
H4A H 0.6720 0.6971 0.5366 0.160 Uiso 0.8 1 calc R U P A 1
H4B H 0.6366 0.7255 0.4227 0.160 Uiso 0.8 1 calc R U P A 1
H4C H 0.5916 0.7597 0.5236 0.160 Uiso 0.8 1 calc R U P A 1
C5 C 0.7345(7) 0.8269(4) 0.2905(6) 0.072(3) Uani 0.8 1 d . . P A 1
H5A H 0.6592 0.8080 0.2767 0.087 Uiso 0.8 1 calc R U P A 1
H5B H 0.7417 0.8642 0.2417 0.087 Uiso 0.8 1 calc R U P A 1
C6 C 0.8227(9) 0.7729(6) 0.2674(8) 0.110(4) Uani 0.8 1 d . . P A 1
H6A H 0.8372 0.7450 0.3292 0.165 Uiso 0.8 1 calc R U P A 1
H6B H 0.8919 0.7943 0.2503 0.165 Uiso 0.8 1 calc R U P A 1
H6C H 0.7942 0.7458 0.2083 0.165 Uiso 0.8 1 calc R U P A 1
N1 N 0.7261(17) 0.8583(8) 0.411(2) 0.084(9) Uani 0.2 1 d D U P A 2
O1 O 0.784(3) 0.7591(17) 0.344(3) 0.146(9) Uani 0.2 1 d D U P A 2
C40 C 0.8272(18) 0.8826(12) 0.367(2) 0.119(11) Uani 0.2 1 d D U P A 2
H40A H 0.8066 0.9105 0.3056 0.143 Uiso 0.2 1 calc R U P A 2
H40B H 0.8699 0.9099 0.4198 0.143 Uiso 0.2 1 calc R U P A 2
C41 C 0.891(4) 0.832(3) 0.339(4) 0.127(10) Uani 0.2 1 d . U P A 2
H41A H 0.9084 0.8068 0.4034 0.153 Uiso 0.2 1 calc R U P A 2
H41B H 0.9616 0.8529 0.3215 0.153 Uiso 0.2 1 calc R U P A 2
C42 C 0.868(4) 0.7848(13) 0.260(3) 0.139(12) Uani 0.2 1 d D U P A 2
H42A H 0.9299 0.7547 0.2481 0.167 Uiso 0.2 1 calc R U P A 2
H42B H 0.8310 0.8019 0.1943 0.167 Uiso 0.2 1 calc R U P A 2
C43 C 0.715(3) 0.7972(9) 0.412(3) 0.124(11) Uani 0.2 1 d D U P A 2
C44 C 0.651(2) 0.7496(14) 0.472(3) 0.116(13) Uani 0.2 1 d D U P A 2
H44A H 0.7008 0.7281 0.5250 0.175 Uiso 0.2 1 calc R U P A 2
H44B H 0.6178 0.7163 0.4237 0.175 Uiso 0.2 1 calc R U P A 2
H44C H 0.5922 0.7729 0.5053 0.175 Uiso 0.2 1 calc R U P A 2
P2 P 0.29328(14) 0.84626(8) 0.61804(12) 0.0479(4) Uani 1 1 d . . . . .
C7 C 0.3533(6) 0.7977(3) 0.7273(5) 0.0643(19) Uani 1 1 d . . . . .
H7A H 0.3009 0.7618 0.7412 0.077 Uiso 1 1 calc R U . . .
H7B H 0.4225 0.7771 0.7062 0.077 Uiso 1 1 calc R U . . .
C8 C 0.3804(7) 0.8356(4) 0.8293(5) 0.076(2) Uani 1 1 d . . . . .
H8A H 0.4160 0.8059 0.8818 0.114 Uiso 1 1 calc R U . . .
H8B H 0.3116 0.8530 0.8547 0.114 Uiso 1 1 calc R U . . .
H8C H 0.4308 0.8721 0.8166 0.114 Uiso 1 1 calc R U . . .
C9 C 0.2492(5) 0.7826(3) 0.5257(5) 0.0598(18) Uani 1 1 d . . . . .
H9A H 0.3162 0.7610 0.5012 0.072 Uiso 1 1 calc R U . . .
H9B H 0.2074 0.7489 0.5624 0.072 Uiso 1 1 calc R U . . .
C10 C 0.1772(6) 0.8061(4) 0.4307(6) 0.079(2) Uani 1 1 d . . . . .
H10A H 0.1461 0.7680 0.3919 0.119 Uiso 1 1 calc R U . . .
H10B H 0.2224 0.8321 0.3855 0.119 Uiso 1 1 calc R U . . .
H10C H 0.1165 0.8334 0.4536 0.119 Uiso 1 1 calc R U . . .
C11 C 0.1627(5) 0.8770(3) 0.6635(5) 0.0643(19) Uani 1 1 d . . . . .
H11A H 0.1805 0.9077 0.7222 0.077 Uiso 1 1 calc R U . . .
H11B H 0.1238 0.9026 0.6062 0.077 Uiso 1 1 calc R U . . .
C12 C 0.0821(7) 0.8240(4) 0.6998(6) 0.087(2) Uani 1 1 d . . . . .
H12A H 0.0536 0.7978 0.6396 0.130 Uiso 1 1 calc R U . . .
H12B H 0.0200 0.8454 0.7315 0.130 Uiso 1 1 calc R U . . .
H12C H 0.1216 0.7952 0.7513 0.130 Uiso 1 1 calc R U . . .
P3 P 0.32481(17) 0.97713(10) 0.19644(14) 0.0321(5) Uani 0.7 1 d . . P B 1
C13 C 0.3725(7) 1.0327(4) 0.0958(5) 0.045(2) Uani 0.7 1 d . . P B 1
H13A H 0.3670 1.0786 0.1209 0.054 Uiso 0.7 1 calc R U P B 1
H13B H 0.4519 1.0236 0.0874 0.054 Uiso 0.7 1 calc R U P B 1
C14 C 0.3064(10) 1.0272(5) -0.0149(6) 0.070(3) Uani 0.7 1 d . . P B 1
H14A H 0.3202 0.9840 -0.0454 0.106 Uiso 0.7 1 calc R U P B 1
H14B H 0.3315 1.0618 -0.0609 0.106 Uiso 0.7 1 calc R U P B 1
H14C H 0.2267 1.0324 -0.0071 0.106 Uiso 0.7 1 calc R U P B 1
C15 C 0.3292(6) 0.8944(4) 0.1375(6) 0.0413(19) Uani 0.7 1 d . . P B 1
H15A H 0.3047 0.8613 0.1876 0.050 Uiso 0.7 1 calc R U P B 1
H15B H 0.2775 0.8927 0.0741 0.050 Uiso 0.7 1 calc R U P B 1
C16 C 0.4494(6) 0.8774(4) 0.1081(6) 0.049(2) Uani 0.7 1 d . . P B 1
H16A H 0.4487 0.8350 0.0719 0.073 Uiso 0.7 1 calc R U P B 1
H16B H 0.4992 0.8749 0.1718 0.073 Uiso 0.7 1 calc R U P B 1
H16C H 0.4755 0.9118 0.0622 0.073 Uiso 0.7 1 calc R U P B 1
C17 C 0.1715(7) 0.9886(4) 0.1898(6) 0.046(2) Uani 0.7 1 d . . P B 1
H17A H 0.1407 0.9779 0.1182 0.055 Uiso 0.7 1 calc R U P B 1
H17B H 0.1397 0.9569 0.2381 0.055 Uiso 0.7 1 calc R U P B 1
C18 C 0.1336(8) 1.0592(5) 0.2178(7) 0.069(3) Uani 0.7 1 d . . P B 1
H18A H 0.1664 1.0712 0.2873 0.104 Uiso 0.7 1 calc R U P B 1
H18B H 0.0524 1.0604 0.2177 0.104 Uiso 0.7 1 calc R U P B 1
H41 H 0.1580 1.0905 0.1662 0.104 Uiso 0.7 1 calc R U P B 1
N3 N 0.331(2) 0.9680(9) 0.1892(15) 0.229(10) Uani 0.3 1 d D U P B 2
O3 O 0.284(4) 1.029(2) 0.0363(15) 0.333(11) Uani 0.3 1 d D U P B 2
C60 C 0.385(2) 0.9195(11) 0.1223(13) 0.261(11) Uani 0.3 1 d D U P B 2
H60A H 0.3542 0.8746 0.1293 0.313 Uiso 0.3 1 calc R U P B 2
H60B H 0.4666 0.9184 0.1370 0.313 Uiso 0.3 1 calc R U P B 2
C61 C 0.2394(17) 0.9806(14) 0.013(2) 0.301(12) Uani 0.3 1 d D U P B 2
H61A H 0.2006 0.9811 -0.0576 0.361 Uiso 0.3 1 calc R U P B 2
H61B H 0.1906 0.9637 0.0657 0.361 Uiso 0.3 1 calc R U P B 2
C62 C 0.3517(18) 0.9492(16) 0.0178(16) 0.295(11) Uani 0.3 1 d D U P B 2
H62A H 0.4074 0.9828 0.0016 0.353 Uiso 0.3 1 calc R U P B 2
H62B H 0.3520 0.9145 -0.0362 0.353 Uiso 0.3 1 calc R U P B 2
C63 C 0.323(2) 1.0199(12) 0.1366(14) 0.297(12) Uani 0.3 1 d D U P B 2
C64 C 0.221(2) 1.016(3) 0.194(2) 0.31(2) Uani 0.3 1 d D U P B 2
H64A H 0.1931 0.9710 0.1924 0.470 Uiso 0.3 1 calc R U P B 2
H64B H 0.1645 1.0458 0.1614 0.470 Uiso 0.3 1 calc R U P B 2
H64C H 0.2388 1.0298 0.2668 0.470 Uiso 0.3 1 calc R U P B 2
B1 B 0.9874(9) 1.1480(6) 0.9506(13) 0.120(5) Uani 1 1 d . . . . .
F1 F 1.0679(7) 1.1103(5) 0.9391(7) 0.301(4) Uani 1 1 d . . . . .
F2 F 0.9132(7) 1.1204(4) 1.0248(6) 0.178(3) Uani 1 1 d . . . . .
F3 F 1.0168(7) 1.2023(5) 1.0024(7) 0.232(5) Uani 1 1 d . . . . .
F4 F 0.9279(5) 1.1619(3) 0.8626(5) 0.136(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
Re1 N1 2.32(2) . ?
Re1 P1 2.4645(19) . ?
Re1 Se2 2.5141(6) . ?
Re1 Se1 2.5174(6) 3_676 ?
Re1 Se3 2.5202(6) 3_676 ?
Re1 Se4 2.5209(6) . ?
Re1 Re2 2.6405(4) 3_676 ?
Re1 Re3 2.6459(3) . ?
Re1 Re3 2.6464(4) 3_676 ?
Re1 Re2 2.6498(4) . ?
Re2 P2 2.4701(16) . ?
Re2 Se1 2.5105(6) . ?
Re2 Se4 2.5186(6) . ?
Re2 Se3 2.5192(6) . ?
Re2 Se2 2.5201(6) . ?
Re2 Re1 2.6406(4) 3_676 ?
Re2 Re3 2.6451(4) . ?
Re2 Re3 2.6456(3) 3_676 ?
Re3 P3 2.4491(19) . ?
Re3 N3 2.52(2) . ?
Re3 Se1 2.5146(6) . ?
Re3 Se4 2.5206(6) 3_676 ?
Re3 Se2 2.5206(6) . ?
Re3 Se3 2.5258(6) 3_676 ?
Re3 Re2 2.6456(3) 3_676 ?
Re3 Re1 2.6464(3) 3_676 ?
Se1 Re1 2.5174(6) 3_676 ?
Se3 Re1 2.5203(6) 3_676 ?
Se3 Re3 2.5258(6) 3_676 ?
Se4 Re3 2.5205(6) 3_676 ?
P1 C5 1.801(8) . ?
P1 C3 1.837(8) . ?
P1 C1 1.840(8) . ?
C1 C2 1.519(13) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.538(13) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.571(12) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
N1 C43 1.250(17) . ?
N1 C40 1.465(18) . ?
O1 C43 1.47(4) . ?
O1 C42 1.62(5) . ?
C40 C41 1.34(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.41(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.482(19) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
P2 C9 1.808(6) . ?
P2 C7 1.820(7) . ?
P2 C11 1.830(6) . ?
C7 C8 1.533(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.521(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.546(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
P3 C13 1.839(8) . ?
P3 C15 1.844(8) . ?
P3 C17 1.860(8) . ?
C13 C14 1.582(11) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.563(11) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.555(12) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H41 0.9800 . ?
N3 C63 1.252(17) . ?
N3 C60 1.487(18) . ?
O3 C61 1.15(5) . ?
O3 C63 1.352(17) . ?
O3 C62 1.85(5) . ?
C60 C62 1.499(17) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.495(18) . ?
C61 C63 1.98(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.476(18) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
B1 F1 1.255(13) . ?
B1 F4 1.324(14) . ?
B1 F3 1.322(15) . ?
B1 F2 1.467(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Re1 Se2 86.4(5) . . ?
P1 Re1 Se2 92.05(5) . . ?
N1 Re1 Se1 97.8(5) . 3_676 ?
P1 Re1 Se1 92.15(5) . 3_676 ?
Se2 Re1 Se1 175.800(19) . 3_676 ?
N1 Re1 Se3 89.5(7) . 3_676 ?
P1 Re1 Se3 92.09(5) . 3_676 ?
Se2 Re1 Se3 90.096(19) . 3_676 ?
Se1 Re1 Se3 89.90(2) 3_676 3_676 ?
N1 Re1 Se4 94.6(7) . . ?
P1 Re1 Se4 91.97(5) . . ?
Se2 Re1 Se4 89.674(19) . . ?
Se1 Re1 Se4 90.033(19) 3_676 . ?
Se3 Re1 Se4 175.939(19) 3_676 . ?
N1 Re1 Re2 136.9(5) . 3_676 ?
P1 Re1 Re2 135.03(5) . 3_676 ?
Se2 Re1 Re2 118.461(15) . 3_676 ?
Se1 Re1 Re2 58.193(15) 3_676 3_676 ?
Se3 Re1 Re2 58.381(14) 3_676 3_676 ?
Se4 Re1 Re2 118.354(15) . 3_676 ?
N1 Re1 Re3 129.3(7) . . ?
P1 Re1 Re3 135.14(5) . . ?
Se2 Re1 Re3 58.415(15) . . ?
Se1 Re1 Re3 118.236(17) 3_676 . ?
Se3 Re1 Re3 58.478(15) 3_676 . ?
Se4 Re1 Re3 118.158(16) . . ?
Re2 Re1 Re3 60.061(8) 3_676 . ?
N1 Re1 Re3 140.6(7) . 3_676 ?
P1 Re1 Re3 134.85(5) . 3_676 ?
Se2 Re1 Re3 118.280(16) . 3_676 ?
Se1 Re1 Re3 58.217(15) 3_676 3_676 ?
Se3 Re1 Re3 118.409(17) 3_676 3_676 ?
Se4 Re1 Re3 58.330(16) . 3_676 ?
Re2 Re1 Re3 60.041(9) 3_676 3_676 ?
Re3 Re1 Re3 90.010(10) . 3_676 ?
N1 Re1 Re2 132.6(4) . . ?
P1 Re1 Re2 135.00(5) . . ?
Se2 Re1 Re2 58.350(15) . . ?
Se1 Re1 Re2 118.138(16) 3_676 . ?
Se3 Re1 Re2 118.395(16) 3_676 . ?
Se4 Re1 Re2 58.236(15) . . ?
Re2 Re1 Re2 89.967(9) 3_676 . ?
Re3 Re1 Re2 59.933(10) . . ?
Re3 Re1 Re2 59.939(8) 3_676 . ?
P2 Re2 Se1 89.28(4) . . ?
P2 Re2 Se4 94.73(4) . . ?
Se1 Re2 Se4 175.98(2) . . ?
P2 Re2 Se3 91.27(4) . . ?
Se1 Re2 Se3 90.077(19) . . ?
Se4 Re2 Se3 90.035(19) . . ?
P2 Re2 Se2 92.76(4) . . ?
Se1 Re2 Se2 90.015(19) . . ?
Se4 Re2 Se2 89.590(19) . . ?
Se3 Re2 Se2 175.97(2) . . ?
P2 Re2 Re1 132.57(4) . 3_676 ?
Se1 Re2 Re1 58.447(14) . 3_676 ?
Se4 Re2 Re1 118.421(16) . 3_676 ?
Se3 Re2 Re1 58.420(14) . 3_676 ?
Se2 Re2 Re1 118.428(15) . 3_676 ?
P2 Re2 Re3 133.45(4) . . ?
Se1 Re2 Re3 58.315(15) . . ?
Se4 Re2 Re3 118.269(16) . . ?
Se3 Re2 Re3 118.497(16) . . ?
Se2 Re2 Re3 58.357(15) . . ?
Re1 Re2 Re3 60.090(8) 3_676 . ?
P2 Re2 Re3 136.41(4) . 3_676 ?
Se1 Re2 Re3 118.499(17) . 3_676 ?
Se4 Re2 Re3 58.366(16) . 3_676 ?
Se3 Re2 Re3 58.494(15) . 3_676 ?
Se2 Re2 Re3 118.090(16) . 3_676 ?
Re1 Re2 Re3 60.069(9) 3_676 3_676 ?
Re3 Re2 Re3 90.043(10) . 3_676 ?
P2 Re2 Re1 137.36(4) . . ?
Se1 Re2 Re1 118.263(16) . . ?
Se4 Re2 Re1 58.319(16) . . ?
Se3 Re2 Re1 118.448(16) . . ?
Se2 Re2 Re1 58.131(14) . . ?
Re1 Re2 Re1 90.033(9) 3_676 . ?
Re3 Re2 Re1 59.961(8) . . ?
Re3 Re2 Re1 59.968(10) 3_676 . ?
P3 Re3 Se1 90.44(5) . . ?
N3 Re3 Se1 92.8(6) . . ?
P3 Re3 Se4 90.89(5) . 3_676 ?
N3 Re3 Se4 95.1(4) . 3_676 ?
Se1 Re3 Se4 90.104(19) . 3_676 ?
P3 Re3 Se2 93.49(5) . . ?
N3 Re3 Se2 89.3(4) . . ?
Se1 Re3 Se2 89.911(19) . . ?
Se4 Re3 Se2 175.621(19) 3_676 . ?
P3 Re3 Se3 93.74(5) . 3_676 ?
N3 Re3 Se3 91.3(6) . 3_676 ?
Se1 Re3 Se3 175.823(19) . 3_676 ?
Se4 Re3 Se3 89.842(19) 3_676 3_676 ?
Se2 Re3 Se3 89.824(18) . 3_676 ?
P3 Re3 Re2 134.69(5) . . ?
N3 Re3 Re2 133.4(5) . . ?
Se1 Re3 Re2 58.164(14) . . ?
Se4 Re3 Re2 118.194(15) 3_676 . ?
Se2 Re3 Re2 58.339(13) . . ?
Se3 Re3 Re2 118.364(15) 3_676 . ?
P3 Re3 Re2 135.27(5) . 3_676 ?
N3 Re3 Re2 136.5(5) . 3_676 ?
Se1 Re3 Re2 118.396(16) . 3_676 ?
Se4 Re3 Re2 58.296(15) 3_676 3_676 ?
Se2 Re3 Re2 118.032(16) . 3_676 ?
Se3 Re3 Re2 58.249(14) 3_676 3_676 ?
Re2 Re3 Re2 89.956(10) . 3_676 ?
P3 Re3 Re1 137.07(4) . . ?
N3 Re3 Re1 132.4(5) . . ?
Se1 Re3 Re1 118.258(16) . . ?
Se4 Re3 Re1 118.151(16) 3_676 . ?
Se2 Re3 Re1 58.178(14) . . ?
Se3 Re3 Re1 58.273(15) 3_676 . ?
Re2 Re3 Re1 60.107(9) . . ?
Re2 Re3 Re1 59.869(10) 3_676 . ?
P3 Re3 Re1 132.94(4) . 3_676 ?
N3 Re3 Re1 137.6(5) . 3_676 ?
Se1 Re3 Re1 58.322(14) . 3_676 ?
Se4 Re3 Re1 58.341(14) 3_676 3_676 ?
Se2 Re3 Re1 118.190(15) . 3_676 ?
Se3 Re3 Re1 118.328(15) 3_676 3_676 ?
Re2 Re3 Re1 59.870(10) . 3_676 ?
Re2 Re3 Re1 60.093(9) 3_676 3_676 ?
Re1 Re3 Re1 89.990(10) . 3_676 ?
Re2 Se1 Re3 63.522(16) . . ?
Re2 Se1 Re1 63.360(15) . 3_676 ?
Re3 Se1 Re1 63.460(15) . 3_676 ?
Re1 Se2 Re2 63.518(14) . . ?
Re1 Se2 Re3 63.407(15) . . ?
Re2 Se2 Re3 63.304(15) . . ?
Re2 Se3 Re1 63.199(16) . 3_676 ?
Re2 Se3 Re3 63.257(14) . 3_676 ?
Re1 Se3 Re3 63.248(14) 3_676 3_676 ?
Re2 Se4 Re3 63.339(14) . 3_676 ?
Re2 Se4 Re1 63.445(14) . . ?
Re3 Se4 Re1 63.328(14) 3_676 . ?
C5 P1 C3 104.4(4) . . ?
C5 P1 C1 104.7(4) . . ?
C3 P1 C1 99.7(4) . . ?
C5 P1 Re1 115.3(3) . . ?
C3 P1 Re1 115.4(3) . . ?
C1 P1 Re1 115.5(3) . . ?
C2 C1 P1 112.8(6) . . ?
C2 C1 H1A 109.0 . . ?
P1 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
P1 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 P1 116.8(7) . . ?
C4 C3 H3A 108.1 . . ?
P1 C3 H3A 108.1 . . ?
C4 C3 H3B 108.1 . . ?
P1 C3 H3B 108.1 . . ?
H3A C3 H3B 107.3 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 P1 113.6(6) . . ?
C6 C5 H5A 108.8 . . ?
P1 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
P1 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C43 N1 C40 116(2) . . ?
C43 N1 Re1 128.8(19) . . ?
C40 N1 Re1 115.7(13) . . ?
C43 O1 C42 129(3) . . ?
C41 C40 N1 111(3) . . ?
C41 C40 H40A 109.4 . . ?
N1 C40 H40A 109.4 . . ?
C41 C40 H40B 109.4 . . ?
N1 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C40 C41 C42 129(5) . . ?
C40 C41 H41A 105.1 . . ?
C42 C41 H41A 105.1 . . ?
C40 C41 H41B 105.1 . . ?
C42 C41 H41B 105.1 . . ?
H41A C41 H41B 105.9 . . ?
C41 C42 O1 81(3) . . ?
C41 C42 H42A 115.0 . . ?
O1 C42 H42A 115.1 . . ?
C41 C42 H42B 115.1 . . ?
O1 C42 H42B 115.1 . . ?
H42A C42 H42B 112.1 . . ?
N1 C43 O1 117(3) . . ?
N1 C43 C44 136(3) . . ?
O1 C43 C44 108(2) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C9 P2 C7 101.5(3) . . ?
C9 P2 C11 103.6(3) . . ?
C7 P2 C11 104.0(3) . . ?
C9 P2 Re2 115.8(2) . . ?
C7 P2 Re2 115.9(2) . . ?
C11 P2 Re2 114.4(2) . . ?
C8 C7 P2 115.7(5) . . ?
C8 C7 H7A 108.3 . . ?
P2 C7 H7A 108.3 . . ?
C8 C7 H7B 108.3 . . ?
P2 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 P2 115.1(5) . . ?
C10 C9 H9A 108.5 . . ?
P2 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
P2 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 P2 115.7(5) . . ?
C12 C11 H11A 108.4 . . ?
P2 C11 H11A 108.4 . . ?
C12 C11 H11B 108.4 . . ?
P2 C11 H11B 108.4 . . ?
H11A C11 H11B 107.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 P3 C15 104.5(4) . . ?
C13 P3 C17 104.6(4) . . ?
C15 P3 C17 98.8(4) . . ?
C13 P3 Re3 114.1(3) . . ?
C15 P3 Re3 115.5(3) . . ?
C17 P3 Re3 117.4(3) . . ?
C14 C13 P3 115.1(6) . . ?
C14 C13 H13A 108.5 . . ?
P3 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
P3 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 P3 110.8(5) . . ?
C16 C15 H15A 109.5 . . ?
P3 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
P3 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 P3 114.4(6) . . ?
C18 C17 H17A 108.7 . . ?
P3 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
P3 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H41 109.5 . . ?
H18A C18 H41 109.5 . . ?
H18B C18 H41 109.5 . . ?
C63 N3 C60 105.6(19) . . ?
C63 N3 Re3 111.1(16) . . ?
C60 N3 Re3 116.5(15) . . ?
C61 O3 C63 104(3) . . ?
C61 O3 C62 54(2) . . ?
C63 O3 C62 83(2) . . ?
N3 C60 C62 98.6(16) . . ?
N3 C60 H60A 112.1 . . ?
C62 C60 H60A 112.0 . . ?
N3 C60 H60B 112.1 . . ?
C62 C60 H60B 112.0 . . ?
H60A C60 H60B 109.7 . . ?
O3 C61 C62 87(3) . . ?
O3 C61 C63 41.4(15) . . ?
C62 C61 C63 74.6(16) . . ?
O3 C61 H61A 114.0 . . ?
C62 C61 H61A 114.1 . . ?
C63 C61 H61A 155.1 . . ?
O3 C61 H61B 114.2 . . ?
C62 C61 H61B 114.1 . . ?
C63 C61 H61B 83.5 . . ?
H61A C61 H61B 111.3 . . ?
C61 C62 C60 113.0(17) . . ?
C61 C62 O3 38.5(17) . . ?
C60 C62 O3 109.4(17) . . ?
C61 C62 H62A 109.0 . . ?
C60 C62 H62A 109.0 . . ?
O3 C62 H62A 74.7 . . ?
C61 C62 H62B 109.0 . . ?
C60 C62 H62B 109.0 . . ?
O3 C62 H62B 137.9 . . ?
H62A C62 H62B 107.8 . . ?
N3 C63 O3 130(3) . . ?
N3 C63 C64 74(2) . . ?
O3 C63 C64 104(3) . . ?
N3 C63 C61 96.2(19) . . ?
O3 C63 C61 34(2) . . ?
C64 C63 C61 89.5(19) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.3 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.6 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
F1 B1 F4 114.0(14) . . ?
F1 B1 F3 112.8(11) . . ?
F4 B1 F3 111.1(10) . . ?
F1 B1 F2 110.9(11) . . ?
F4 B1 F2 108.5(9) . . ?
F3 B1 F2 98.4(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 P1 C1 C2 56.3(7) . . . . ?
C3 P1 C1 C2 164.1(6) . . . . ?
Re1 P1 C1 C2 -71.6(6) . . . . ?
C5 P1 C3 C4 -62.2(8) . . . . ?
C1 P1 C3 C4 -170.2(8) . . . . ?
Re1 P1 C3 C4 65.4(8) . . . . ?
C3 P1 C5 C6 -49.6(8) . . . . ?
C1 P1 C5 C6 54.7(8) . . . . ?
Re1 P1 C5 C6 -177.3(7) . . . . ?
C43 N1 C40 C41 -1(5) . . . . ?
Re1 N1 C40 C41 179(3) . . . . ?
N1 C40 C41 C42 65(6) . . . . ?
C40 C41 C42 O1 -72(5) . . . . ?
C43 O1 C42 C41 39(5) . . . . ?
C40 N1 C43 O1 -17(5) . . . . ?
Re1 N1 C43 O1 162(3) . . . . ?
C40 N1 C43 C44 159(4) . . . . ?
Re1 N1 C43 C44 -22(6) . . . . ?
C42 O1 C43 N1 -5(6) . . . . ?
C42 O1 C43 C44 178(4) . . . . ?
C9 P2 C7 C8 -169.0(5) . . . . ?
C11 P2 C7 C8 -61.7(6) . . . . ?
Re2 P2 C7 C8 64.7(6) . . . . ?
C7 P2 C9 C10 170.2(5) . . . . ?
C11 P2 C9 C10 62.5(6) . . . . ?
Re2 P2 C9 C10 -63.5(5) . . . . ?
C9 P2 C11 C12 49.9(6) . . . . ?
C7 P2 C11 C12 -55.8(6) . . . . ?
Re2 P2 C11 C12 176.9(5) . . . . ?
C15 P3 C13 C14 54.3(7) . . . . ?
C17 P3 C13 C14 -49.1(7) . . . . ?
Re3 P3 C13 C14 -178.7(6) . . . . ?
C13 P3 C15 C16 58.9(6) . . . . ?
C17 P3 C15 C16 166.6(5) . . . . ?
Re3 P3 C15 C16 -67.2(6) . . . . ?
C13 P3 C17 C18 -63.4(7) . . . . ?
C15 P3 C17 C18 -171.0(6) . . . . ?
Re3 P3 C17 C18 64.2(7) . . . . ?
C63 N3 C60 C62 -24(3) . . . . ?
Re3 N3 C60 C62 -148.1(16) . . . . ?
C63 O3 C61 C62 -69(3) . . . . ?
C62 O3 C61 C63 69(3) . . . . ?
O3 C61 C62 C60 93(3) . . . . ?
C63 C61 C62 C60 53(2) . . . . ?
C63 C61 C62 O3 -40.0(17) . . . . ?
N3 C60 C62 C61 -34(3) . . . . ?
N3 C60 C62 O3 7(3) . . . . ?
C63 O3 C62 C61 114(3) . . . . ?
C61 O3 C62 C60 -103(2) . . . . ?
C63 O3 C62 C60 11(3) . . . . ?
C60 N3 C63 O3 48(4) . . . . ?
Re3 N3 C63 O3 175(3) . . . . ?
C60 N3 C63 C64 143(3) . . . . ?
Re3 N3 C63 C64 -89.5(19) . . . . ?
C60 N3 C63 C61 56(2) . . . . ?
Re3 N3 C63 C61 -177.2(13) . . . . ?
C61 O3 C63 N3 13(5) . . . . ?
C62 O3 C63 N3 -37(4) . . . . ?
C61 O3 C63 C64 -68(4) . . . . ?
C62 O3 C63 C64 -118(3) . . . . ?
C62 O3 C63 C61 -50(3) . . . . ?

_refine_diff_density_max         1.510
_refine_diff_density_min         -1.243
_refine_diff_density_rms         0.181


# start Validation Reply Form
_vrf_SHFSU01_cm63aas             
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: 
Many of the issues related to the refinement are as a result of the
symmetry and distribution of the electron density of a single oxazine
on the molecule over two configurations and three crystallographically
unique sites for six chemically unique Re atoms.  Modeling was done
to include only the highest electron density sites, not all possible
configurations, with diminshing improvement to refinement with
increasing modeling.  Even with many refinement cycles, the 
oxazine units move greatly, with little impact on the remainder of the 
model.  
;
_vrf_PLAT080_cm63aas             
;
PROBLEM: Maximum Shift/Error ............................       0.23 Why ? 
RESPONSE: 
Many of the issues related to the refinement are as a result of the
symmetry and distribution of the electron density of a single oxazine
on the molecule over two configurations and three crystallographically
unique sites for six chemically unique Re atoms.  Modeling was done
to include only the highest electron density sites, not all possible
configurations, with diminshing improvement to refinement with
increasing modeling.  Even with many refinement cycles, the 
oxazine units move greatly, with little impact on the remainder of the 
model. 
;
_vrf_PLAT213_cm63aas             
;
PROBLEM: Atom N1              has ADP max/min Ratio .....        3.9 oblate
 Atom C44             has ADP max/min Ratio .....        4.3 prolat
 Atom C60             has ADP max/min Ratio .....        4.7 prolat
RESPONSE: 
Many of the issues related to the refinement are as a result of the
symmetry and distribution of the electron density of a single oxazine
on the molecule over two configurations and three crystallographically
unique sites for six chemically unique Re atoms.  Modeling was done
to include only the highest electron density sites, not all possible
configurations, with diminshing improvement to refinement with
increasing modeling.  Even with many refinement cycles, the 
oxazine units move greatly, with little impact on the remainder of the 
model. In this case, the large ellipsoids are indicative of the possibilty
of another configuration in space (180 \% rotation of the plane).
;
_vrf_PLAT936_cm63aas             
;
PROBLEM: The Embedded .res File Includes a DAMP Command .      500.0 Report 
RESPONSE: 
Many of the issues related to the refinement are as a result of the
symmetry and distribution of the electron density of a single oxazine
on the molecule over two configurations and three crystallographically
unique sites for six chemically unique Re atoms.  Modeling was done
to include only the highest electron density sites, not all possible
configurations, with diminshing improvement to refinement with
increasing modeling.  Even with many refinement cycles, the 
oxazine units move greatly, with little impact on the remainder of the 
model. With the large shifts, a damp command was left in, even on the
final refinement.
;
_vrf_PLAT220_cm63aas             
;
PROBLEM: Non-Solvent Resd 1 C Ueq(max)/Ueq(min) Range 7.6 Ratio
RESPONSE:
Many of the issues related to the refinement are as a result of the
symmetry and distribution of the electron density of a single oxazine
on the molecule over two configurations and three crystallographically
unique sites for six chemically unique Re atoms.  Modeling was done
to include only the highest electron density sites, not all possible
configurations, with diminshing improvement to refinement with
increasing modeling.  Even with many refinement cycles, the 
oxazine units move greatly, with little impact on the remainder of the 
model.
;
_vrf_PLAT413_cm63aas             
;
PROBLEM: Short Inter XH3 .. XHn H8B .. H62B .. 1.91 Ang.
RESPONSE: 
Many of the issues related to the refinement are as a result of the
symmetry and distribution of the electron density of a single oxazine
on the molecule over two configurations and three crystallographically
unique sites for six chemically unique Re atoms.  Modeling was done
to include only the highest electron density sites, not all possible
configurations, with diminshing improvement to refinement with
increasing modeling.  Even with many refinement cycles, the 
oxazine units move greatly, with little impact on the remainder of the 
model. In this case a neighboring partially occupied triethyl phosphine 
is too close to a partially occupied oxazine.
;

# end Validation Reply Form

# End 
####################################################################### 
# 
# 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_ISU0806
_database_code_depnum_ccdc_archive 'CCDC 1812816'
_audit_update_record             
;
2017-12-20 deposited with the CCDC.
2018-03-02 downloaded from the CCDC.
;

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


#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        .
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         'C37 H81 N O P5 Re6 Se8, B F4, 2 (C7 H8)'
_chemical_formula_sum            'C51 H97 B F4 N O P5 Re6 Se8'
_chemical_formula_weight         2730.83
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
Se Se -0.0929 2.2259 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

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

_cell_length_a                   29.181(3)
_cell_length_b                   13.3905(16)
_cell_length_c                   37.295(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.3133(15)
_cell_angle_gamma                90
_cell_volume                     14454(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9815
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.46


#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.510
_exptl_crystal_F_000             10048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.332
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.128

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 0.00 0.0410
1.00 0.00 0.00 0.0640
0.00 1.00 0.00 0.1660
0.00 -1.00 0.00 0.1100
1.00 0.00 -2.00 0.0760
-1.00 0.00 2.00 0.1020
1.00 -2.00 -1.00 0.0890
0.00 0.00 -1.00 0.0680
0.00 0.00 1.00 0.1140
-1.00 0.00 -2.00 0.0510


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
_exptl_absorpt_coefficient_mu    14.193
_shelx_estimated_absorpt_T_min   0.088
_shelx_estimated_absorpt_T_max   0.264
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_absorpt_correction_T_min  0.0990
_exptl_absorpt_correction_T_max  0.2727
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62146
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         1.617
_diffrn_reflns_theta_max         27.591
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16609
_reflns_number_gt                11475
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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


#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2010)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'EnCIFer 1.5 (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0288P)²+161.0870P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16609
_refine_ls_number_parameters     696
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0792
_refine_ls_wR_factor_gt          0.0634
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------# 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.08888(2) 0.37957(2) 0.12409(2) 0.02589(7) Uani 1 1 d . . . . .
Re2 Re 0.09645(2) 0.18408(2) 0.13374(2) 0.02398(6) Uani 1 1 d . . . . .
Re3 Re 0.14406(2) 0.30707(2) 0.17974(2) 0.02315(6) Uani 1 1 d . . . . .
Re4 Re 0.17965(2) 0.39216(2) 0.12571(2) 0.02411(7) Uani 1 1 d . . . . .
Re5 Re 0.13190(2) 0.27018(2) 0.07959(2) 0.02520(7) Uani 1 1 d . . . . .
Re6 Re 0.18658(2) 0.19702(2) 0.13502(2) 0.02293(6) Uani 1 1 d . . . . .
Se1 Se 0.05736(3) 0.29295(5) 0.17596(2) 0.02796(15) Uani 1 1 d . . . . .
Se2 Se 0.13695(3) 0.49216(5) 0.16811(2) 0.02878(16) Uani 1 1 d . . . . .
Se3 Se 0.12524(3) 0.45757(5) 0.07302(2) 0.03155(17) Uani 1 1 d . . . . .
Se4 Se 0.04611(3) 0.25893(6) 0.08031(2) 0.03291(17) Uani 1 1 d . . . . .
Se5 Se 0.15146(2) 0.12035(5) 0.18658(2) 0.02565(15) Uani 1 1 d . . . . .
Se6 Se 0.22999(2) 0.31752(5) 0.17888(2) 0.02661(15) Uani 1 1 d . . . . .
Se7 Se 0.21868(3) 0.28353(5) 0.08336(2) 0.02740(15) Uani 1 1 d . . . . .
Se8 Se 0.13855(3) 0.08503(5) 0.09102(2) 0.02899(16) Uani 1 1 d . . . . .
P1 P 0.02144(8) 0.49273(18) 0.11641(6) 0.0479(6) Uani 1 1 d . . . . .
P2 P 0.04134(8) 0.04671(15) 0.14121(6) 0.0390(5) Uani 1 1 d . . . . .
P3 P 0.15238(7) 0.33849(13) 0.24581(5) 0.0295(4) Uani 1 1 d . . . . .
P4 P 0.23621(7) 0.52598(14) 0.11973(6) 0.0349(5) Uani 1 1 d . . . . .
P5 P 0.12687(8) 0.23950(15) 0.01371(5) 0.0355(5) Uani 1 1 d . . . . .
O O 0.20424(19) -0.0521(4) 0.14959(15) 0.0416(14) Uani 1 1 d . . . . .
N N 0.2407(2) 0.0938(4) 0.13947(15) 0.0261(12) Uani 1 1 d . . . . .
H1N H 0.2683 0.1193 0.1384 0.031 Uiso 1 1 calc R U . . .
C1 C 0.2396(3) -0.0056(5) 0.14369(19) 0.0321(16) Uani 1 1 d . . . . .
C2 C 0.2835(2) -0.0620(5) 0.14099(19) 0.0288(16) Uani 1 1 d . . . . .
C3 C 0.2932(3) -0.1459(5) 0.1627(2) 0.0401(19) Uani 1 1 d . . . . .
H3 H 0.2721 -0.1654 0.1789 0.048 Uiso 1 1 calc R U . . .
C4 C 0.3327(3) -0.2014(6) 0.1611(3) 0.049(2) Uani 1 1 d . . . . .
H4 H 0.3394 -0.2572 0.1766 0.058 Uiso 1 1 calc R U . . .
C5 C 0.3625(3) -0.1746(7) 0.1366(3) 0.052(2) Uani 1 1 d . . . . .
H5 H 0.3891 -0.2138 0.1346 0.062 Uiso 1 1 calc R U . . .
C6 C 0.3535(3) -0.0914(6) 0.1153(2) 0.051(2) Uani 1 1 d . . . . .
H6 H 0.3746 -0.0717 0.0992 0.061 Uiso 1 1 calc R U . . .
C7 C 0.3141(3) -0.0368(6) 0.1172(2) 0.0390(18) Uani 1 1 d . . . . .
H7 H 0.3078 0.0194 0.1018 0.047 Uiso 1 1 calc R U . . .
C11 C -0.0331(3) 0.4212(8) 0.1164(3) 0.071(3) Uani 1 1 d . . . . .
H11A H -0.0350 0.3721 0.0964 0.085 Uiso 1 1 calc R U . . .
H11B H -0.0310 0.3830 0.1392 0.085 Uiso 1 1 calc R U . . .
C12 C -0.0770(4) 0.4787(11) 0.1126(4) 0.111(5) Uani 1 1 d . . . . .
H12A H -0.1031 0.4326 0.1130 0.133 Uiso 1 1 calc R U . . .
H12B H -0.0765 0.5261 0.1327 0.133 Uiso 1 1 calc R U . . .
H12C H -0.0805 0.5152 0.0896 0.133 Uiso 1 1 calc R U . . .
C13 C 0.0193(4) 0.5891(9) 0.1505(3) 0.085(4) Uani 1 1 d . . . . .
H13A H 0.0481 0.6288 0.1518 0.102 Uiso 1 1 calc R U . . .
H13B H -0.0067 0.6345 0.1422 0.102 Uiso 1 1 calc R U . . .
C14 C 0.0138(4) 0.5558(8) 0.1881(3) 0.078(3) Uani 1 1 d . . . . .
H14A H 0.0131 0.6144 0.2038 0.094 Uiso 1 1 calc R U . . .
H14B H -0.0152 0.5186 0.1877 0.094 Uiso 1 1 calc R U . . .
H14C H 0.0398 0.5128 0.1973 0.094 Uiso 1 1 calc R U . . .
C15 C 0.0145(6) 0.5686(14) 0.0765(4) 0.135(8) Uani 1 1 d . . . . .
H15A H -0.0112 0.6160 0.0783 0.162 Uiso 1 1 calc R U . . .
H15B H 0.0429 0.6085 0.0760 0.162 Uiso 1 1 calc R U . . .
C16 C 0.0056(6) 0.5186(14) 0.0443(5) 0.156(8) Uani 1 1 d . . . . .
H16A H 0.0024 0.5667 0.0243 0.187 Uiso 1 1 calc R U . . .
H16B H 0.0312 0.4729 0.0416 0.187 Uiso 1 1 calc R U . . .
H16C H -0.0231 0.4804 0.0439 0.187 Uiso 1 1 calc R U . . .
C21 C -0.0189(3) 0.0752(8) 0.1215(3) 0.061(3) Uani 1 1 d . . . . .
H21A H -0.0405 0.0362 0.1344 0.073 Uiso 1 1 calc R U . . .
H21B H -0.0251 0.1469 0.1250 0.073 Uiso 1 1 calc R U . . .
C22 C -0.0274(3) 0.0506(8) 0.0814(2) 0.060(3) Uani 1 1 d . . . . .
H22A H -0.0595 0.0666 0.0721 0.072 Uiso 1 1 calc R U . . .
H22B H -0.0065 0.0900 0.0685 0.072 Uiso 1 1 calc R U . . .
H22C H -0.0218 -0.0207 0.0779 0.072 Uiso 1 1 calc R U . . .
C23 C 0.0330(3) 0.0267(7) 0.1899(3) 0.058(3) Uani 1 1 d . . . . .
H23A H 0.0639 0.0217 0.2043 0.070 Uiso 1 1 calc R U . . .
H23B H 0.0177 0.0866 0.1984 0.070 Uiso 1 1 calc R U . . .
C24 C 0.0055(4) -0.0633(9) 0.1980(3) 0.082(4) Uani 1 1 d . . . . .
H24A H 0.0034 -0.0663 0.2240 0.098 Uiso 1 1 calc R U . . .
H24B H -0.0256 -0.0587 0.1847 0.098 Uiso 1 1 calc R U . . .
H24C H 0.0208 -0.1237 0.1906 0.098 Uiso 1 1 calc R U . . .
C25 C 0.0525(4) -0.0749(7) 0.1248(3) 0.067(3) Uani 1 1 d . . . . .
H25A H 0.0253 -0.1178 0.1265 0.080 Uiso 1 1 calc R U . . .
H25B H 0.0569 -0.0699 0.0990 0.080 Uiso 1 1 calc R U . . .
C26 C 0.0939(4) -0.1230(8) 0.1449(3) 0.077(3) Uani 1 1 d . . . . .
H26A H 0.0982 -0.1893 0.1347 0.092 Uiso 1 1 calc R U . . .
H26B H 0.1212 -0.0818 0.1429 0.092 Uiso 1 1 calc R U . . .
H26C H 0.0896 -0.1297 0.1704 0.092 Uiso 1 1 calc R U . . .
C31 C 0.1443(3) 0.2320(5) 0.27494(19) 0.039(2) Uani 1 1 d . . . . .
H31A H 0.1668 0.1794 0.2706 0.047 Uiso 1 1 calc R U . . .
H31B H 0.1512 0.2534 0.3005 0.047 Uiso 1 1 calc R U . . .
C32 C 0.0959(3) 0.1872(6) 0.2693(2) 0.053(2) Uani 1 1 d . . . . .
H32A H 0.0943 0.1308 0.2858 0.063 Uiso 1 1 calc R U . . .
H32B H 0.0733 0.2381 0.2742 0.063 Uiso 1 1 calc R U . . .
H32C H 0.0889 0.1640 0.2443 0.063 Uiso 1 1 calc R U . . .
C33 C 0.2089(3) 0.3846(6) 0.2658(2) 0.0408(19) Uani 1 1 d . . . . .
H33A H 0.2096 0.3851 0.2924 0.049 Uiso 1 1 calc R U . . .
H33B H 0.2327 0.3367 0.2599 0.049 Uiso 1 1 calc R U . . .
C34 C 0.2223(3) 0.4888(6) 0.2538(2) 0.046(2) Uani 1 1 d . . . . .
H34A H 0.2530 0.5063 0.2660 0.056 Uiso 1 1 calc R U . . .
H34B H 0.2228 0.4892 0.2276 0.056 Uiso 1 1 calc R U . . .
H34C H 0.1996 0.5377 0.2601 0.056 Uiso 1 1 calc R U . . .
C35 C 0.1111(3) 0.4318(6) 0.2582(2) 0.0389(19) Uani 1 1 d . . . . .
H35A H 0.1145 0.4930 0.2439 0.047 Uiso 1 1 calc R U . . .
H35B H 0.0795 0.4059 0.2512 0.047 Uiso 1 1 calc R U . . .
C36 C 0.1160(3) 0.4605(6) 0.2981(2) 0.048(2) Uani 1 1 d . . . . .
H36A H 0.0926 0.5104 0.3020 0.058 Uiso 1 1 calc R U . . .
H36B H 0.1118 0.4010 0.3127 0.058 Uiso 1 1 calc R U . . .
H36C H 0.1469 0.4884 0.3054 0.058 Uiso 1 1 calc R U . . .
C41 C 0.2452(3) 0.5518(6) 0.0729(2) 0.046(2) Uani 1 1 d . . . . .
H41A H 0.2545 0.4888 0.0620 0.056 Uiso 1 1 calc R U . . .
H41B H 0.2153 0.5723 0.0595 0.056 Uiso 1 1 calc R U . . .
C42 C 0.2810(3) 0.6315(6) 0.0674(3) 0.060(3) Uani 1 1 d . . . . .
H42A H 0.2829 0.6391 0.0415 0.072 Uiso 1 1 calc R U . . .
H42B H 0.2718 0.6952 0.0773 0.072 Uiso 1 1 calc R U . . .
H42C H 0.3112 0.6114 0.0798 0.072 Uiso 1 1 calc R U . . .
C43 C 0.2943(3) 0.5061(7) 0.1442(3) 0.055(2) Uani 1 1 d . . . . .
H43A H 0.3130 0.5668 0.1417 0.065 Uiso 1 1 calc R U . . .
H43B H 0.2915 0.4975 0.1702 0.065 Uiso 1 1 calc R U . . .
C44 C 0.3195(3) 0.4181(7) 0.1317(3) 0.062(3) Uani 1 1 d . . . . .
H44A H 0.3500 0.4129 0.1461 0.075 Uiso 1 1 calc R U . . .
H44B H 0.3018 0.3571 0.1347 0.075 Uiso 1 1 calc R U . . .
H44C H 0.3233 0.4265 0.1062 0.075 Uiso 1 1 calc R U . . .
C45 C 0.2226(3) 0.6491(6) 0.1375(3) 0.051(2) Uani 1 1 d . . . . .
H45A H 0.2177 0.6415 0.1632 0.062 Uiso 1 1 calc R U . . .
H45B H 0.2496 0.6936 0.1368 0.062 Uiso 1 1 calc R U . . .
C46 C 0.1806(4) 0.6982(6) 0.1171(3) 0.069(3) Uani 1 1 d . . . . .
H46A H 0.1755 0.7631 0.1281 0.083 Uiso 1 1 calc R U . . .
H46B H 0.1855 0.7077 0.0919 0.083 Uiso 1 1 calc R U . . .
H46C H 0.1535 0.6555 0.1183 0.083 Uiso 1 1 calc R U . . .
C51 C 0.1328(3) 0.3490(7) -0.0146(2) 0.051(2) Uani 1 1 d . . . . .
H51A H 0.1258 0.3287 -0.0403 0.061 Uiso 1 1 calc R U . . .
H51B H 0.1093 0.3988 -0.0097 0.061 Uiso 1 1 calc R U . . .
C52 C 0.1795(4) 0.3989(8) -0.0096(3) 0.068(3) Uani 1 1 d . . . . .
H52A H 0.1792 0.4564 -0.0259 0.081 Uiso 1 1 calc R U . . .
H52B H 0.1866 0.4215 0.0155 0.081 Uiso 1 1 calc R U . . .
H52C H 0.2031 0.3513 -0.0151 0.081 Uiso 1 1 calc R U . . .
C53 C 0.1718(3) 0.1518(7) 0.0030(2) 0.055(2) Uani 1 1 d . . . . .
H53A H 0.2023 0.1802 0.0123 0.066 Uiso 1 1 calc R U . . .
H53B H 0.1682 0.0888 0.0162 0.066 Uiso 1 1 calc R U . . .
C54 C 0.1721(4) 0.1264(8) -0.0373(2) 0.073(3) Uani 1 1 d . . . . .
H54A H 0.1972 0.0795 -0.0399 0.088 Uiso 1 1 calc R U . . .
H54B H 0.1425 0.0960 -0.0469 0.088 Uiso 1 1 calc R U . . .
H54C H 0.1767 0.1877 -0.0508 0.088 Uiso 1 1 calc R U . . .
C55 C 0.0730(3) 0.1875(7) -0.0082(2) 0.052(2) Uani 1 1 d . . . . .
H55A H 0.0477 0.2337 -0.0043 0.063 Uiso 1 1 calc R U . . .
H55B H 0.0746 0.1849 -0.0346 0.063 Uiso 1 1 calc R U . . .
C56 C 0.0607(4) 0.0840(8) 0.0042(3) 0.073(3) Uani 1 1 d . . . . .
H56A H 0.0312 0.0629 -0.0092 0.087 Uiso 1 1 calc R U . . .
H56B H 0.0849 0.0366 -0.0003 0.087 Uiso 1 1 calc R U . . .
H56C H 0.0579 0.0855 0.0301 0.087 Uiso 1 1 calc R U . . .
F1 F 0.0711(3) 0.2482(5) 0.34667(15) 0.092(2) Uani 1 1 d . . . . .
F2 F 0.0795(3) 0.3743(5) 0.3861(3) 0.137(3) Uani 1 1 d . . . . .
F3 F 0.0883(5) 0.2180(7) 0.40403(19) 0.181(5) Uani 1 1 d . . . . .
F4 F 0.1341(4) 0.2935(6) 0.3758(2) 0.153(4) Uani 1 1 d . . . . .
B B 0.0933(3) 0.2833(5) 0.37799(19) 0.0206(16) Uani 1 1 d . . . . .
C10S C 0.1794(5) 0.7975(10) 0.2212(4) 0.110(5) Uani 1 1 d . . . . .
H10A H 0.2081 0.7886 0.2376 0.132 Uiso 1 1 calc R U . . .
H10B H 0.1813 0.8589 0.2072 0.132 Uiso 1 1 calc R U . . .
H10C H 0.1748 0.7403 0.2047 0.132 Uiso 1 1 calc R U . . .
C11S C 0.1410(4) 0.8042(8) 0.2419(3) 0.072(3) Uani 1 1 d . . . . .
C12S C 0.1102(4) 0.7272(7) 0.2426(3) 0.064(3) Uani 1 1 d . . . . .
H12S H 0.1136 0.6675 0.2294 0.077 Uiso 1 1 calc R U . . .
C13S C 0.0727(5) 0.7389(10) 0.2635(3) 0.089(4) Uani 1 1 d . . . . .
H13S H 0.0510 0.6861 0.2634 0.106 Uiso 1 1 calc R U . . .
C14S C 0.0669(5) 0.8172(12) 0.2823(3) 0.093(4) Uani 1 1 d . . . . .
H14S H 0.0422 0.8224 0.2965 0.112 Uiso 1 1 calc R U . . .
C15S C 0.0996(5) 0.8959(9) 0.2808(4) 0.088(4) Uani 1 1 d . . . . .
H15S H 0.0961 0.9547 0.2945 0.105 Uiso 1 1 calc R U . . .
C16S C 0.1352(5) 0.8916(7) 0.2611(3) 0.070(3) Uani 1 1 d . . . . .
H16S H 0.1557 0.9464 0.2603 0.084 Uiso 1 1 calc R U . . .
C20S C 0.2046(5) 0.6146(10) 0.5410(5) 0.118(5) Uani 1 1 d . . . . .
H20A H 0.2009 0.5891 0.5651 0.142 Uiso 1 1 calc R U . . .
H20B H 0.2283 0.6668 0.5432 0.142 Uiso 1 1 calc R U . . .
H20C H 0.2140 0.5600 0.5261 0.142 Uiso 1 1 calc R U . . .
C21S C 0.1605(6) 0.6565(10) 0.5241(4) 0.098(5) Uani 1 1 d . . . . .
C22S C 0.1228(6) 0.6644(10) 0.5415(4) 0.098(4) Uani 1 1 d . . . . .
H22S H 0.1255 0.6423 0.5659 0.118 Uiso 1 1 calc R U . . .
C23S C 0.0796(7) 0.7032(12) 0.5262(5) 0.119(5) Uani 1 1 d . . . . .
H23S H 0.0536 0.7037 0.5392 0.142 Uiso 1 1 calc R U . . .
C24S C 0.0772(8) 0.7398(14) 0.4917(4) 0.144(8) Uani 1 1 d . . . . .
H24S H 0.0499 0.7712 0.4803 0.172 Uiso 1 1 calc R U . . .
C25S C 0.1171(10) 0.7293(16) 0.4735(5) 0.163(11) Uani 1 1 d . . . . .
H25S H 0.1156 0.7522 0.4493 0.196 Uiso 1 1 calc R U . . .
C26S C 0.1569(8) 0.6881(14) 0.4893(5) 0.135(8) Uani 1 1 d . . . . .
H26S H 0.1824 0.6812 0.4759 0.162 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 P1 2.471(2) . ?
Re1 Se4 2.5128(8) . ?
Re1 Se2 2.5199(8) . ?
Re1 Se3 2.5217(8) . ?
Re1 Se1 2.5271(7) . ?
Re1 Re3 2.6443(4) . ?
Re1 Re5 2.6468(4) . ?
Re1 Re4 2.6470(5) . ?
Re1 Re2 2.6477(5) . ?
Re2 P2 2.482(2) . ?
Re2 Se8 2.5108(7) . ?
Re2 Se1 2.5225(7) . ?
Re2 Se5 2.5266(8) . ?
Re2 Se4 2.5273(8) . ?
Re2 Re6 2.6301(5) . ?
Re2 Re3 2.6418(4) . ?
Re2 Re5 2.6474(4) . ?
Re3 P3 2.4811(18) . ?
Re3 Se6 2.5157(8) . ?
Re3 Se5 2.5197(7) . ?
Re3 Se2 2.5202(8) . ?
Re3 Se1 2.5229(8) . ?
Re3 Re4 2.6400(4) . ?
Re3 Re6 2.6493(4) . ?
Re4 P4 2.4655(19) . ?
Re4 Se6 2.5193(8) . ?
Re4 Se2 2.5195(7) . ?
Re4 Se3 2.5210(8) . ?
Re4 Se7 2.5230(7) . ?
Re4 Re5 2.6376(4) . ?
Re4 Re6 2.6403(5) . ?
Re5 P5 2.4772(19) . ?
Re5 Se4 2.5116(9) . ?
Re5 Se8 2.5189(8) . ?
Re5 Se7 2.5246(8) . ?
Re5 Se3 2.5263(8) . ?
Re5 Re6 2.6342(4) . ?
Re6 N 2.089(5) . ?
Re6 Se5 2.5105(7) . ?
Re6 Se8 2.5141(8) . ?
Re6 Se6 2.5210(7) . ?
Re6 Se7 2.5281(7) . ?
P1 C15 1.793(13) . ?
P1 C13 1.819(12) . ?
P1 C11 1.857(11) . ?
P2 C25 1.784(9) . ?
P2 C21 1.855(9) . ?
P2 C23 1.883(10) . ?
P3 C31 1.826(7) . ?
P3 C33 1.828(8) . ?
P3 C35 1.835(8) . ?
P4 C41 1.831(8) . ?
P4 C43 1.839(9) . ?
P4 C45 1.839(8) . ?
P5 C55 1.816(9) . ?
P5 C51 1.828(9) . ?
P5 C53 1.842(9) . ?
O C1 1.247(9) . ?
N C1 1.342(8) . ?
C1 C2 1.501(10) . ?
C2 C7 1.380(10) . ?
C2 C3 1.392(10) . ?
C3 C4 1.380(11) . ?
C4 C5 1.384(12) . ?
C5 C6 1.374(12) . ?
C6 C7 1.372(11) . ?
C11 C12 1.487(13) . ?
C13 C14 1.498(14) . ?
C15 C16 1.37(2) . ?
C21 C22 1.521(12) . ?
C23 C24 1.499(13) . ?
C25 C26 1.484(14) . ?
C31 C32 1.523(12) . ?
C33 C34 1.531(11) . ?
C35 C36 1.526(10) . ?
C41 C42 1.524(11) . ?
C43 C44 1.496(12) . ?
C45 C46 1.509(13) . ?
C51 C52 1.509(13) . ?
C53 C54 1.541(11) . ?
C55 C56 1.520(13) . ?
F1 B 1.346(9) . ?
F2 B 1.329(10) . ?
F3 B 1.329(10) . ?
F4 B 1.211(13) . ?
C10S C11S 1.442(16) . ?
C11S C12S 1.370(14) . ?
C11S C16S 1.392(14) . ?
C12S C13S 1.430(16) . ?
C13S C14S 1.286(16) . ?
C14S C15S 1.427(18) . ?
C15S C16S 1.349(16) . ?
C20S C21S 1.470(19) . ?
C21S C22S 1.351(19) . ?
C21S C26S 1.359(19) . ?
C22S C23S 1.41(2) . ?
C23S C24S 1.37(2) . ?
C24S C25S 1.43(3) . ?
C25S C26S 1.35(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Re1 Se4 89.80(7) . . ?
P1 Re1 Se2 94.45(6) . . ?
Se4 Re1 Se2 175.73(3) . . ?
P1 Re1 Se3 93.66(6) . . ?
Se4 Re1 Se3 89.85(3) . . ?
Se2 Re1 Se3 89.51(3) . . ?
P1 Re1 Se1 90.46(6) . . ?
Se4 Re1 Se1 90.19(3) . . ?
Se2 Re1 Se1 90.14(3) . . ?
Se3 Re1 Se1 175.87(3) . . ?
P1 Re1 Re3 135.43(6) . . ?
Se4 Re1 Re3 118.45(2) . . ?
Se2 Re1 Re3 58.360(19) . . ?
Se3 Re1 Re3 118.18(2) . . ?
Se1 Re1 Re3 58.35(2) . . ?
P1 Re1 Re5 134.50(6) . . ?
Se4 Re1 Re5 58.19(2) . . ?
Se2 Re1 Re5 118.07(2) . . ?
Se3 Re1 Re5 58.461(19) . . ?
Se1 Re1 Re5 118.28(2) . . ?
Re3 Re1 Re5 89.936(14) . . ?
P1 Re1 Re4 138.02(6) . . ?
Se4 Re1 Re4 117.94(2) . . ?
Se2 Re1 Re4 58.306(18) . . ?
Se3 Re1 Re4 58.33(2) . . ?
Se1 Re1 Re4 118.18(2) . . ?
Re3 Re1 Re4 59.858(11) . . ?
Re5 Re1 Re4 59.767(11) . . ?
P1 Re1 Re2 132.33(6) . . ?
Se4 Re1 Re2 58.58(2) . . ?
Se2 Re1 Re2 118.23(2) . . ?
Se3 Re1 Re2 118.44(2) . . ?
Se1 Re1 Re2 58.291(18) . . ?
Re3 Re1 Re2 59.895(10) . . ?
Re5 Re1 Re2 60.004(11) . . ?
Re4 Re1 Re2 89.651(12) . . ?
P2 Re2 Se8 93.21(6) . . ?
P2 Re2 Se1 90.42(6) . . ?
Se8 Re2 Se1 176.35(3) . . ?
P2 Re2 Se5 91.06(5) . . ?
Se8 Re2 Se5 90.16(3) . . ?
Se1 Re2 Se5 90.07(3) . . ?
P2 Re2 Se4 93.58(5) . . ?
Se8 Re2 Se4 89.52(3) . . ?
Se1 Re2 Se4 89.96(3) . . ?
Se5 Re2 Se4 175.35(3) . . ?
P2 Re2 Re6 135.02(5) . . ?
Se8 Re2 Re6 58.499(19) . . ?
Se1 Re2 Re6 118.76(2) . . ?
Se5 Re2 Re6 58.226(18) . . ?
Se4 Re2 Re6 117.89(2) . . ?
P2 Re2 Re3 133.14(5) . . ?
Se8 Re2 Re3 118.82(2) . . ?
Se1 Re2 Re3 58.43(2) . . ?
Se5 Re2 Re3 58.304(18) . . ?
Se4 Re2 Re3 118.01(2) . . ?
Re6 Re2 Re3 60.335(11) . . ?
P2 Re2 Re5 136.88(5) . . ?
Se8 Re2 Re5 58.391(19) . . ?
Se1 Re2 Re5 118.43(2) . . ?
Se5 Re2 Re5 118.09(2) . . ?
Se4 Re2 Re5 58.02(2) . . ?
Re6 Re2 Re5 59.887(11) . . ?
Re3 Re2 Re5 89.978(14) . . ?
P2 Re2 Re1 134.74(5) . . ?
Se8 Re2 Re1 118.37(2) . . ?
Se1 Re2 Re1 58.461(18) . . ?
Se5 Re2 Re1 118.273(19) . . ?
Se4 Re2 Re1 58.042(19) . . ?
Re6 Re2 Re1 90.188(12) . . ?
Re3 Re2 Re1 59.989(12) . . ?
Re5 Re2 Re1 59.982(10) . . ?
P3 Re3 Se6 91.81(5) . . ?
P3 Re3 Se5 94.10(5) . . ?
Se6 Re3 Se5 89.07(2) . . ?
P3 Re3 Se2 89.98(5) . . ?
Se6 Re3 Se2 90.20(2) . . ?
Se5 Re3 Se2 175.88(2) . . ?
P3 Re3 Se1 92.23(5) . . ?
Se6 Re3 Se1 175.94(2) . . ?
Se5 Re3 Se1 90.21(2) . . ?
Se2 Re3 Se1 90.23(2) . . ?
P3 Re3 Re4 133.36(5) . . ?
Se6 Re3 Re4 58.444(18) . . ?
Se5 Re3 Re4 117.940(19) . . ?
Se2 Re3 Re4 58.397(17) . . ?
Se1 Re3 Re4 118.60(2) . . ?
P3 Re3 Re2 136.69(5) . . ?
Se6 Re3 Re2 117.970(19) . . ?
Se5 Re3 Re2 58.561(19) . . ?
Se2 Re3 Re2 118.45(2) . . ?
Se1 Re3 Re2 58.418(18) . . ?
Re4 Re3 Re2 89.931(14) . . ?
P3 Re3 Re1 133.64(5) . . ?
Se6 Re3 Re1 118.55(2) . . ?
Se5 Re3 Re1 118.66(2) . . ?
Se2 Re3 Re1 58.349(19) . . ?
Se1 Re3 Re1 58.502(19) . . ?
Re4 Re3 Re1 60.122(13) . . ?
Re2 Re3 Re1 60.116(13) . . ?
P3 Re3 Re6 136.48(5) . . ?
Se6 Re3 Re6 58.362(18) . . ?
Se5 Re3 Re6 58.051(17) . . ?
Se2 Re3 Re6 118.27(2) . . ?
Se1 Re3 Re6 118.02(2) . . ?
Re4 Re3 Re6 59.891(12) . . ?
Re2 Re3 Re6 59.614(12) . . ?
Re1 Re3 Re6 89.846(14) . . ?
P4 Re4 Se6 91.69(5) . . ?
P4 Re4 Se2 93.48(5) . . ?
Se6 Re4 Se2 90.13(3) . . ?
P4 Re4 Se3 92.26(5) . . ?
Se6 Re4 Se3 176.05(3) . . ?
Se2 Re4 Se3 89.53(3) . . ?
P4 Re4 Se7 90.09(5) . . ?
Se6 Re4 Se7 89.97(3) . . ?
Se2 Re4 Se7 176.42(3) . . ?
Se3 Re4 Se7 90.12(3) . . ?
P4 Re4 Re5 134.04(5) . . ?
Se6 Re4 Re5 118.31(2) . . ?
Se2 Re4 Re5 118.42(2) . . ?
Se3 Re4 Re5 58.59(2) . . ?
Se7 Re4 Re5 58.53(2) . . ?
P4 Re4 Re3 135.70(5) . . ?
Se6 Re4 Re3 58.31(2) . . ?
Se2 Re4 Re3 58.422(19) . . ?
Se3 Re4 Re3 118.36(2) . . ?
Se7 Re4 Re3 118.80(2) . . ?
Re5 Re4 Re3 90.230(14) . . ?
P4 Re4 Re6 133.65(5) . . ?
Se6 Re4 Re6 58.441(17) . . ?
Se2 Re4 Re6 118.63(2) . . ?
Se3 Re4 Re6 118.46(2) . . ?
Se7 Re4 Re6 58.580(18) . . ?
Re5 Re4 Re6 59.882(12) . . ?
Re3 Re4 Re6 60.229(10) . . ?
P4 Re4 Re1 136.36(5) . . ?
Se6 Re4 Re1 118.31(2) . . ?
Se2 Re4 Re1 58.321(19) . . ?
Se3 Re4 Re1 58.349(19) . . ?
Se7 Re4 Re1 118.63(2) . . ?
Re5 Re4 Re1 60.113(11) . . ?
Re3 Re4 Re1 60.020(11) . . ?
Re6 Re4 Re1 89.981(12) . . ?
P5 Re5 Se4 93.86(5) . . ?
P5 Re5 Se8 89.90(5) . . ?
Se4 Re5 Se8 89.69(3) . . ?
P5 Re5 Se7 89.96(5) . . ?
Se4 Re5 Se7 176.18(3) . . ?
Se8 Re5 Se7 90.30(2) . . ?
P5 Re5 Se3 94.26(5) . . ?
Se4 Re5 Se3 89.78(3) . . ?
Se8 Re5 Se3 175.83(3) . . ?
Se7 Re5 Se3 89.96(2) . . ?
P5 Re5 Re6 132.09(5) . . ?
Se4 Re5 Re6 118.31(2) . . ?
Se8 Re5 Re6 58.349(18) . . ?
Se7 Re5 Re6 58.641(18) . . ?
Se3 Re5 Re6 118.49(2) . . ?
P5 Re5 Re4 135.17(5) . . ?
Se4 Re5 Re4 118.34(2) . . ?
Se8 Re5 Re4 118.44(2) . . ?
Se7 Re5 Re4 58.466(18) . . ?
Se3 Re5 Re4 58.40(2) . . ?
Re6 Re5 Re4 60.109(12) . . ?
P5 Re5 Re1 137.79(5) . . ?
Se4 Re5 Re1 58.232(19) . . ?
Se8 Re5 Re1 118.10(2) . . ?
Se7 Re5 Re1 118.58(2) . . ?
Se3 Re5 Re1 58.292(18) . . ?
Re6 Re5 Re1 90.116(14) . . ?
Re4 Re5 Re1 60.120(13) . . ?
P5 Re5 Re2 134.81(5) . . ?
Se4 Re5 Re2 58.596(19) . . ?
Se8 Re5 Re2 58.092(18) . . ?
Se7 Re5 Re2 118.36(2) . . ?
Se3 Re5 Re2 118.29(2) . . ?
Re6 Re5 Re2 59.730(13) . . ?
Re4 Re5 Re2 89.860(14) . . ?
Re1 Re5 Re2 60.014(12) . . ?
N Re6 Se5 92.70(15) . . ?
N Re6 Se8 90.60(15) . . ?
Se5 Re6 Se8 90.46(3) . . ?
N Re6 Se6 93.40(15) . . ?
Se5 Re6 Se6 89.15(2) . . ?
Se8 Re6 Se6 176.00(3) . . ?
N Re6 Se7 90.78(15) . . ?
Se5 Re6 Se7 176.42(2) . . ?
Se8 Re6 Se7 90.33(3) . . ?
Se6 Re6 Se7 89.82(2) . . ?
N Re6 Re2 134.60(15) . . ?
Se5 Re6 Re2 58.824(19) . . ?
Se8 Re6 Re2 58.379(19) . . ?
Se6 Re6 Re2 118.21(2) . . ?
Se7 Re6 Re2 118.88(2) . . ?
N Re6 Re5 133.19(15) . . ?
Se5 Re6 Re5 119.18(2) . . ?
Se8 Re6 Re5 58.530(19) . . ?
Se6 Re6 Re5 118.37(2) . . ?
Se7 Re6 Re5 58.51(2) . . ?
Re2 Re6 Re5 60.383(12) . . ?
N Re6 Re4 135.18(15) . . ?
Se5 Re6 Re4 118.266(19) . . ?
Se8 Re6 Re4 118.52(2) . . ?
Se6 Re6 Re4 58.379(19) . . ?
Se7 Re6 Re4 58.391(17) . . ?
Re2 Re6 Re4 90.178(12) . . ?
Re5 Re6 Re4 60.008(11) . . ?
N Re6 Re3 136.71(15) . . ?
Se5 Re6 Re3 58.388(18) . . ?
Se8 Re6 Re3 118.41(2) . . ?
Se6 Re6 Re3 58.167(19) . . ?
Se7 Re6 Re3 118.26(2) . . ?
Re2 Re6 Re3 60.052(11) . . ?
Re5 Re6 Re3 90.100(14) . . ?
Re4 Re6 Re3 59.880(11) . . ?
Re2 Se1 Re3 63.149(19) . . ?
Re2 Se1 Re1 63.25(2) . . ?
Re3 Se1 Re1 63.151(19) . . ?
Re4 Se2 Re1 63.37(2) . . ?
Re4 Se2 Re3 63.181(18) . . ?
Re1 Se2 Re3 63.290(19) . . ?
Re4 Se3 Re1 63.33(2) . . ?
Re4 Se3 Re5 63.010(19) . . ?
Re1 Se3 Re5 63.247(19) . . ?
Re5 Se4 Re1 63.58(2) . . ?
Re5 Se4 Re2 63.39(2) . . ?
Re1 Se4 Re2 63.38(2) . . ?
Re6 Se5 Re3 63.561(18) . . ?
Re6 Se5 Re2 62.95(2) . . ?
Re3 Se5 Re2 63.135(18) . . ?
Re3 Se6 Re4 63.25(2) . . ?
Re3 Se6 Re6 63.471(19) . . ?
Re4 Se6 Re6 63.18(2) . . ?
Re4 Se7 Re5 63.006(19) . . ?
Re4 Se7 Re6 63.029(19) . . ?
Re5 Se7 Re6 62.846(19) . . ?
Re2 Se8 Re6 63.12(2) . . ?
Re2 Se8 Re5 63.518(19) . . ?
Re6 Se8 Re5 63.120(19) . . ?
C15 P1 C13 99.7(7) . . ?
C15 P1 C11 106.6(7) . . ?
C13 P1 C11 105.1(5) . . ?
C15 P1 Re1 116.6(4) . . ?
C13 P1 Re1 116.9(4) . . ?
C11 P1 Re1 110.7(3) . . ?
C25 P2 C21 104.9(5) . . ?
C25 P2 C23 104.6(5) . . ?
C21 P2 C23 100.3(5) . . ?
C25 P2 Re2 119.2(3) . . ?
C21 P2 Re2 113.4(3) . . ?
C23 P2 Re2 112.3(3) . . ?
C31 P3 C33 101.5(4) . . ?
C31 P3 C35 104.1(4) . . ?
C33 P3 C35 104.7(4) . . ?
C31 P3 Re3 117.1(2) . . ?
C33 P3 Re3 115.5(3) . . ?
C35 P3 Re3 112.4(3) . . ?
C41 P4 C43 105.4(4) . . ?
C41 P4 C45 103.8(4) . . ?
C43 P4 C45 100.2(4) . . ?
C41 P4 Re4 113.7(3) . . ?
C43 P4 Re4 115.8(3) . . ?
C45 P4 Re4 116.2(3) . . ?
C55 P5 C51 100.8(4) . . ?
C55 P5 C53 104.9(5) . . ?
C51 P5 C53 105.3(4) . . ?
C55 P5 Re5 116.7(3) . . ?
C51 P5 Re5 116.3(3) . . ?
C53 P5 Re5 111.6(3) . . ?
C1 N Re6 129.5(5) . . ?
O C1 N 123.3(7) . . ?
O C1 C2 119.5(6) . . ?
N C1 C2 117.2(7) . . ?
C7 C2 C3 118.1(7) . . ?
C7 C2 C1 123.3(7) . . ?
C3 C2 C1 118.6(7) . . ?
C4 C3 C2 121.3(8) . . ?
C3 C4 C5 119.1(8) . . ?
C6 C5 C4 120.2(8) . . ?
C7 C6 C5 120.1(8) . . ?
C6 C7 C2 121.2(8) . . ?
C12 C11 P1 117.5(9) . . ?
C14 C13 P1 117.4(8) . . ?
C16 C15 P1 116.1(15) . . ?
C22 C21 P2 111.9(7) . . ?
C24 C23 P2 116.5(7) . . ?
C26 C25 P2 113.3(8) . . ?
C32 C31 P3 114.4(6) . . ?
C34 C33 P3 116.1(6) . . ?
C36 C35 P3 115.7(6) . . ?
C42 C41 P4 116.5(6) . . ?
C44 C43 P4 114.7(7) . . ?
C46 C45 P4 114.0(6) . . ?
C52 C51 P5 115.7(7) . . ?
C54 C53 P5 116.4(7) . . ?
C56 C55 P5 116.0(7) . . ?
F4 B F2 103.9(8) . . ?
F4 B F3 108.9(10) . . ?
F2 B F3 111.9(8) . . ?
F4 B F1 110.4(8) . . ?
F2 B F1 113.0(8) . . ?
F3 B F1 108.6(7) . . ?
C12S C11S C16S 120.1(11) . . ?
C12S C11S C10S 121.2(12) . . ?
C16S C11S C10S 118.7(12) . . ?
C11S C12S C13S 118.4(10) . . ?
C14S C13S C12S 123.5(14) . . ?
C13S C14S C15S 116.4(13) . . ?
C16S C15S C14S 123.7(12) . . ?
C15S C16S C11S 117.9(12) . . ?
C22S C21S C26S 117.8(18) . . ?
C22S C21S C20S 123.1(16) . . ?
C26S C21S C20S 119.1(18) . . ?
C21S C22S C23S 125.1(16) . . ?
C24S C23S C22S 116.5(18) . . ?
C23S C24S C25S 118(2) . . ?
C26S C25S C24S 122.8(17) . . ?
C25S C26S C21S 120(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Re6 N C1 O -8.0(11) . . . . ?
Re6 N C1 C2 171.9(5) . . . . ?
O C1 C2 C7 143.3(8) . . . . ?
N C1 C2 C7 -36.6(10) . . . . ?
O C1 C2 C3 -34.6(10) . . . . ?
N C1 C2 C3 145.6(7) . . . . ?
C7 C2 C3 C4 1.4(11) . . . . ?
C1 C2 C3 C4 179.3(7) . . . . ?
C2 C3 C4 C5 -2.1(12) . . . . ?
C3 C4 C5 C6 2.6(13) . . . . ?
C4 C5 C6 C7 -2.5(14) . . . . ?
C5 C6 C7 C2 1.9(13) . . . . ?
C3 C2 C7 C6 -1.3(12) . . . . ?
C1 C2 C7 C6 -179.1(8) . . . . ?
C15 P1 C11 C12 -53.2(12) . . . . ?
C13 P1 C11 C12 52.0(11) . . . . ?
Re1 P1 C11 C12 179.1(9) . . . . ?
C15 P1 C13 C14 167.2(10) . . . . ?
C11 P1 C13 C14 57.0(10) . . . . ?
Re1 P1 C13 C14 -66.2(10) . . . . ?
C13 P1 C15 C16 -168.0(14) . . . . ?
C11 P1 C15 C16 -59.0(15) . . . . ?
Re1 P1 C15 C16 65.2(17) . . . . ?
C25 P2 C21 C22 -46.6(8) . . . . ?
C23 P2 C21 C22 -154.9(7) . . . . ?
Re2 P2 C21 C22 85.2(7) . . . . ?
C25 P2 C23 C24 -41.2(9) . . . . ?
C21 P2 C23 C24 67.3(9) . . . . ?
Re2 P2 C23 C24 -172.0(7) . . . . ?
C21 P2 C25 C26 -164.5(7) . . . . ?
C23 P2 C25 C26 -59.4(8) . . . . ?
Re2 P2 C25 C26 67.1(8) . . . . ?
C33 P3 C31 C32 169.9(6) . . . . ?
C35 P3 C31 C32 61.3(6) . . . . ?
Re3 P3 C31 C32 -63.4(6) . . . . ?
C31 P3 C33 C34 -166.2(6) . . . . ?
C35 P3 C33 C34 -58.1(7) . . . . ?
Re3 P3 C33 C34 66.1(6) . . . . ?
C31 P3 C35 C36 56.2(7) . . . . ?
C33 P3 C35 C36 -50.0(7) . . . . ?
Re3 P3 C35 C36 -176.2(5) . . . . ?
C43 P4 C41 C42 -50.2(8) . . . . ?
C45 P4 C41 C42 54.7(8) . . . . ?
Re4 P4 C41 C42 -178.1(6) . . . . ?
C41 P4 C43 C44 -63.1(7) . . . . ?
C45 P4 C43 C44 -170.6(7) . . . . ?
Re4 P4 C43 C44 63.5(7) . . . . ?
C41 P4 C45 C46 59.3(8) . . . . ?
C43 P4 C45 C46 168.1(7) . . . . ?
Re4 P4 C45 C46 -66.4(7) . . . . ?
C55 P5 C51 C52 -166.8(7) . . . . ?
C53 P5 C51 C52 -57.9(8) . . . . ?
Re5 P5 C51 C52 66.1(7) . . . . ?
C55 P5 C53 C54 52.6(9) . . . . ?
C51 P5 C53 C54 -53.3(9) . . . . ?
Re5 P5 C53 C54 179.7(7) . . . . ?
C51 P5 C55 C56 169.9(7) . . . . ?
C53 P5 C55 C56 60.7(8) . . . . ?
Re5 P5 C55 C56 -63.3(8) . . . . ?
C16S C11S C12S C13S -0.6(17) . . . . ?
C10S C11S C12S C13S -179.6(12) . . . . ?
C11S C12S C13S C14S -1.4(19) . . . . ?
C12S C13S C14S C15S 2(2) . . . . ?
C13S C14S C15S C16S 0(2) . . . . ?
C14S C15S C16S C11S -1.8(19) . . . . ?
C12S C11S C16S C15S 2.1(17) . . . . ?
C10S C11S C16S C15S -178.9(12) . . . . ?
C26S C21S C22S C23S 0(2) . . . . ?
C20S C21S C22S C23S -179.3(13) . . . . ?
C21S C22S C23S C24S -4(2) . . . . ?
C22S C23S C24S C25S 4(3) . . . . ?
C23S C24S C25S C26S -2(3) . . . . ?
C24S C25S C26S C21S -1(3) . . . . ?
C22S C21S C26S C25S 2(2) . . . . ?
C20S C21S C26S C25S -178.2(16) . . . . ?

_refine_diff_density_max         1.828
_refine_diff_density_min         -1.431
_refine_diff_density_rms         0.199

