# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_a151027b
_database_code_depnum_ccdc_archive 'CCDC 1520723'
_audit_update_record             
;
2016-12-05 deposited with the CCDC.
2017-03-14 downloaded from the CCDC.
;
_audit_creation_date             2015-10-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H16 O4 P Re'
_chemical_formula_sum            'C26 H16 O4 P Re'
_chemical_formula_weight         609.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9989(3)
_cell_length_b                   14.4984(3)
_cell_length_c                   14.8134(4)
_cell_angle_alpha                64.239(2)
_cell_angle_beta                 84.8034(19)
_cell_angle_gamma                74.8834(19)
_cell_volume                     2239.82(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11817
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      74.1120
_cell_measurement_theta_min      4.4930
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.544
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16330
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.364
_diffrn_reflns_theta_min         3.314
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -45.00   31.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000  -30.0000 76

#__ type_ start__ end____ width___ exp.time_
  2 omega  -35.00   -9.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  125.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  -92.00   -4.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  125.0000   30.0000 88

#__ type_ start__ end____ width___ exp.time_
  4 omega -110.00  -23.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -38.0000 -180.0000 87

#__ type_ start__ end____ width___ exp.time_
  5 omega  -54.00  -22.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -38.0000   90.0000 32

#__ type_ start__ end____ width___ exp.time_
  6 omega   52.00   97.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1514 -125.0000    0.0000 45

#__ type_ start__ end____ width___ exp.time_
  7 omega   47.00  121.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0351 -125.0000  -30.0000 74

#__ type_ start__ end____ width___ exp.time_
  8 omega  103.00  145.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -15.0000 -150.0000 42

#__ type_ start__ end____ width___ exp.time_
  9 omega  141.00  173.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0351   45.0000 -150.0000 32

#__ type_ start__ end____ width___ exp.time_
 10 omega   96.00  123.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0351  125.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 11 omega   93.00  137.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0351   45.0000 -150.0000 44

#__ type_ start__ end____ width___ exp.time_
 12 omega   38.00   76.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -30.0000 -180.0000 38

#__ type_ start__ end____ width___ exp.time_
 13 omega   33.00   86.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -30.0000  -90.0000 53

#__ type_ start__ end____ width___ exp.time_
 14 omega   40.00  135.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -77.0000  -30.0000 95

#__ type_ start__ end____ width___ exp.time_
 15 omega   87.00  120.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0351 -125.0000 -180.0000 33

#__ type_ start__ end____ width___ exp.time_
 16 omega   33.00   81.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -30.0000  -30.0000 48

#__ type_ start__ end____ width___ exp.time_
 17 omega   33.00   88.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -30.0000   30.0000 55

#__ type_ start__ end____ width___ exp.time_
 18 omega   34.00   90.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -30.0000   90.0000 56

#__ type_ start__ end____ width___ exp.time_
 19 omega   36.00  136.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -77.0000  120.0000 100

#__ type_ start__ end____ width___ exp.time_
 20 omega   31.00   96.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -15.0000 -150.0000 65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1087996000
_diffrn_orient_matrix_UB_12      0.0756831000
_diffrn_orient_matrix_UB_13      0.0151975000
_diffrn_orient_matrix_UB_21      -0.0324852000
_diffrn_orient_matrix_UB_22      0.0468753000
_diffrn_orient_matrix_UB_23      -0.1121936000
_diffrn_orient_matrix_UB_31      -0.0693320000
_diffrn_orient_matrix_UB_32      -0.0830548000
_diffrn_orient_matrix_UB_33      0.0229149000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8300
_reflns_number_total             8839
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         1.880
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         8839
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0294
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0443P)²+1.6094P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0780
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C30(H30), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C38(H38),
 C39(H39), C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47),
  C48(H48)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.89114(2) 0.60547(2) 0.81633(2) 0.01846(6) Uani 1 1 d . . . . .
P1 P 0.95146(7) 0.74102(7) 0.66680(6) 0.01844(17) Uani 1 1 d . . . . .
O1 O 0.7826(3) 0.5122(3) 0.7012(2) 0.0492(9) Uani 1 1 d . . . . .
O2 O 0.7829(3) 0.4666(3) 1.0088(2) 0.0417(7) Uani 1 1 d . . . . .
O3 O 1.1249(3) 0.4388(3) 0.8514(3) 0.0503(9) Uani 1 1 d . . . . .
O4 O 0.9569(3) 0.7155(3) 0.9375(2) 0.0388(7) Uani 1 1 d . . . . .
C1 C 0.8200(3) 0.8451(3) 0.6214(2) 0.0196(7) Uani 1 1 d . . . . .
C2 C 0.7241(3) 0.8294(3) 0.6844(3) 0.0189(6) Uani 1 1 d . . . . .
C3 C 0.7304(3) 0.7338(3) 0.7742(3) 0.0187(7) Uani 1 1 d . . . . .
C4 C 0.6311(3) 0.7277(3) 0.8296(3) 0.0248(7) Uani 1 1 d . . . . .
H4 H 0.6318 0.6669 0.8884 0.030 Uiso 1 1 calc R . . . .
C5 C 0.5286(3) 0.8098(3) 0.8012(3) 0.0293(8) Uani 1 1 d . . . . .
H5 H 0.4651 0.8028 0.8424 0.035 Uiso 1 1 calc R . . . .
C6 C 0.5216(3) 0.8987(3) 0.7143(3) 0.0277(8) Uani 1 1 d . . . . .
H6 H 0.4531 0.9513 0.6953 0.033 Uiso 1 1 calc R . . . .
C7 C 0.6193(3) 0.9110(3) 0.6525(3) 0.0226(7) Uani 1 1 d . . . . .
C8 C 0.6159(3) 1.0017(3) 0.5611(3) 0.0285(8) Uani 1 1 d . . . . .
H8 H 0.5481 1.0550 0.5410 0.034 Uiso 1 1 calc R . . . .
C9 C 0.7094(4) 1.0129(3) 0.5019(3) 0.0297(8) Uani 1 1 d . . . . .
H9 H 0.7048 1.0729 0.4416 0.036 Uiso 1 1 calc R . . . .
C10 C 0.8132(3) 0.9335(3) 0.5318(3) 0.0269(8) Uani 1 1 d . . . . .
H10 H 0.8771 0.9408 0.4911 0.032 Uiso 1 1 calc R . . . .
C11 C 1.0100(3) 0.7238(3) 0.5552(3) 0.0232(7) Uani 1 1 d . . . . .
C12 C 0.9752(4) 0.6562(4) 0.5275(3) 0.0380(10) Uani 1 1 d . . . . .
H12 H 0.9269 0.6150 0.5688 0.046 Uiso 1 1 calc R . . . .
C13 C 1.0113(5) 0.6487(4) 0.4386(4) 0.0501(12) Uani 1 1 d . . . . .
H13 H 0.9872 0.6026 0.4211 0.060 Uiso 1 1 calc R . . . .
C14 C 1.0822(4) 0.7089(4) 0.3767(3) 0.0416(11) Uani 1 1 d . . . . .
H14 H 1.1064 0.7037 0.3173 0.050 Uiso 1 1 calc R . . . .
C15 C 1.1173(3) 0.7772(3) 0.4033(3) 0.0329(9) Uani 1 1 d . . . . .
H15 H 1.1646 0.8190 0.3611 0.039 Uiso 1 1 calc R . . . .
C16 C 1.0827(3) 0.7842(3) 0.4927(3) 0.0288(8) Uani 1 1 d . . . . .
H16 H 1.1081 0.8294 0.5107 0.035 Uiso 1 1 calc R . . . .
C17 C 1.0533(3) 0.7978(3) 0.6981(3) 0.0206(7) Uani 1 1 d . . . . .
C18 C 1.1604(3) 0.7313(3) 0.7415(3) 0.0282(8) Uani 1 1 d . . . . .
H18 H 1.1809 0.6625 0.7473 0.034 Uiso 1 1 calc R . . . .
C19 C 1.2355(3) 0.7673(3) 0.7754(3) 0.0331(9) Uani 1 1 d . . . . .
H19 H 1.3071 0.7229 0.8031 0.040 Uiso 1 1 calc R . . . .
C20 C 1.2055(3) 0.8688(3) 0.7688(3) 0.0324(9) Uani 1 1 d . . . . .
H20 H 1.2560 0.8921 0.7933 0.039 Uiso 1 1 calc R . . . .
C21 C 1.0998(3) 0.9360(3) 0.7253(3) 0.0303(8) Uani 1 1 d . . . . .
H21 H 1.0798 1.0047 0.7199 0.036 Uiso 1 1 calc R . . . .
C22 C 1.0238(3) 0.9005(3) 0.6899(3) 0.0238(7) Uani 1 1 d . . . . .
H22 H 0.9532 0.9455 0.6607 0.029 Uiso 1 1 calc R . . . .
C23 C 0.8235(4) 0.5465(3) 0.7420(3) 0.0276(8) Uani 1 1 d . . . . .
C24 C 0.8231(3) 0.5170(3) 0.9383(3) 0.0264(8) Uani 1 1 d . . . . .
C25 C 1.0397(3) 0.4997(3) 0.8393(3) 0.0296(8) Uani 1 1 d . . . . .
C26 C 0.9360(3) 0.6750(3) 0.8935(3) 0.0230(7) Uani 1 1 d . . . . .
Re2 Re 0.47694(2) 0.38878(2) 0.76370(2) 0.02079(6) Uani 1 1 d . . . . .
P2 P 0.48836(7) 0.23598(7) 0.73276(6) 0.01743(16) Uani 1 1 d . . . . .
O5 O 0.4902(3) 0.5545(3) 0.8390(3) 0.0510(9) Uani 1 1 d . . . . .
O6 O 0.6213(3) 0.4800(2) 0.5732(2) 0.0376(7) Uani 1 1 d . . . . .
O7 O 0.2474(3) 0.5196(3) 0.6419(3) 0.0472(8) Uani 1 1 d . . . . .
O8 O 0.3557(4) 0.2730(3) 0.9615(2) 0.0555(10) Uani 1 1 d . . . . .
C27 C 0.6299(3) 0.1517(3) 0.7814(2) 0.0204(7) Uani 1 1 d . . . . .
C28 C 0.6930(3) 0.1890(3) 0.8297(2) 0.0199(7) Uani 1 1 d . . . . .
C29 C 0.6448(3) 0.2867(3) 0.8390(3) 0.0235(7) Uani 1 1 d . . . . .
C30 C 0.7123(4) 0.3115(3) 0.8917(3) 0.0336(9) Uani 1 1 d . . . . .
H30 H 0.6828 0.3722 0.9017 0.040 Uiso 1 1 calc R . . . .
C31 C 0.8238(4) 0.2494(4) 0.9312(3) 0.0380(10) Uani 1 1 d . . . . .
H31 H 0.8656 0.2703 0.9657 0.046 Uiso 1 1 calc R . . . .
C32 C 0.8704(3) 0.1597(3) 0.9192(3) 0.0323(9) Uani 1 1 d . . . . .
H32 H 0.9448 0.1206 0.9436 0.039 Uiso 1 1 calc R . . . .
C33 C 0.8060(3) 0.1254(3) 0.8695(3) 0.0246(7) Uani 1 1 d . . . . .
C34 C 0.8483(3) 0.0292(3) 0.8599(3) 0.0315(9) Uani 1 1 d . . . . .
H34 H 0.9217 -0.0119 0.8854 0.038 Uiso 1 1 calc R . . . .
C35 C 0.7846(3) -0.0048(3) 0.8144(3) 0.0320(9) Uani 1 1 d . . . . .
H35 H 0.8137 -0.0690 0.8105 0.038 Uiso 1 1 calc R . . . .
C36 C 0.6742(3) 0.0582(3) 0.7732(3) 0.0249(7) Uani 1 1 d . . . . .
H36 H 0.6313 0.0363 0.7405 0.030 Uiso 1 1 calc R . . . .
C37 C 0.3812(3) 0.1616(3) 0.7976(3) 0.0212(7) Uani 1 1 d . . . . .
C38 C 0.4094(4) 0.0538(3) 0.8606(3) 0.0288(8) Uani 1 1 d . . . . .
H38 H 0.4864 0.0164 0.8741 0.035 Uiso 1 1 calc R . . . .
C39 C 0.3219(4) 0.0025(3) 0.9031(3) 0.0362(9) Uani 1 1 d . . . . .
H39 H 0.3405 -0.0696 0.9447 0.043 Uiso 1 1 calc R . . . .
C40 C 0.2080(4) 0.0576(4) 0.8840(3) 0.0392(10) Uani 1 1 d . . . . .
H40 H 0.1501 0.0223 0.9121 0.047 Uiso 1 1 calc R . . . .
C41 C 0.1789(4) 0.1649(4) 0.8234(3) 0.0409(10) Uani 1 1 d . . . . .
H41 H 0.1017 0.2018 0.8111 0.049 Uiso 1 1 calc R . . . .
C42 C 0.2649(3) 0.2175(4) 0.7810(3) 0.0341(9) Uani 1 1 d . . . . .
H42 H 0.2455 0.2900 0.7414 0.041 Uiso 1 1 calc R . . . .
C43 C 0.4815(3) 0.2497(3) 0.6050(2) 0.0203(7) Uani 1 1 d . . . . .
C44 C 0.5739(3) 0.2736(3) 0.5427(3) 0.0245(7) Uani 1 1 d . . . . .
H44 H 0.6383 0.2809 0.5670 0.029 Uiso 1 1 calc R . . . .
C45 C 0.5703(4) 0.2866(3) 0.4441(3) 0.0306(8) Uani 1 1 d . . . . .
H45 H 0.6325 0.3022 0.4030 0.037 Uiso 1 1 calc R . . . .
C46 C 0.4747(4) 0.2766(3) 0.4069(3) 0.0340(9) Uani 1 1 d . . . . .
H46 H 0.4728 0.2848 0.3412 0.041 Uiso 1 1 calc R . . . .
C47 C 0.3815(4) 0.2543(3) 0.4681(3) 0.0336(9) Uani 1 1 d . . . . .
H47 H 0.3165 0.2489 0.4428 0.040 Uiso 1 1 calc R . . . .
C48 C 0.3846(3) 0.2402(3) 0.5665(3) 0.0268(8) Uani 1 1 d . . . . .
H48 H 0.3222 0.2243 0.6072 0.032 Uiso 1 1 calc R . . . .
C49 C 0.4852(4) 0.4951(3) 0.8094(3) 0.0338(9) Uani 1 1 d . . . . .
C50 C 0.5685(3) 0.4483(3) 0.6416(3) 0.0254(7) Uani 1 1 d . . . . .
C51 C 0.3304(4) 0.4721(3) 0.6874(3) 0.0306(8) Uani 1 1 d . . . . .
C52 C 0.3991(4) 0.3162(3) 0.8903(3) 0.0318(9) 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 P1 2.4413(9) . ?
Re1 C3 2.215(3) . ?
Re1 C23 1.987(4) . ?
Re1 C24 1.960(4) . ?
Re1 C25 1.969(4) . ?
Re1 C26 2.003(4) . ?
P1 C1 1.812(3) . ?
P1 C11 1.830(4) . ?
P1 C17 1.829(3) . ?
O1 C23 1.138(5) . ?
O2 C24 1.135(5) . ?
O3 C25 1.132(5) . ?
O4 C26 1.126(5) . ?
C1 C2 1.416(5) . ?
C1 C10 1.378(5) . ?
C2 C3 1.435(5) . ?
C2 C7 1.431(5) . ?
C3 C4 1.385(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.415(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.359(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.420(5) . ?
C7 C8 1.413(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.359(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.407(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.377(6) . ?
C11 C16 1.390(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.389(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.369(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.380(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.389(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.399(5) . ?
C17 C22 1.390(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.376(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.382(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.389(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.393(5) . ?
C22 H22 0.9300 . ?
Re2 P2 2.4185(8) . ?
Re2 C29 2.215(4) . ?
Re2 C49 1.960(4) . ?
Re2 C50 2.001(4) . ?
Re2 C51 1.973(4) . ?
Re2 C52 1.994(4) . ?
P2 C27 1.808(3) . ?
P2 C37 1.827(3) . ?
P2 C43 1.822(3) . ?
O5 C49 1.138(5) . ?
O6 C50 1.127(5) . ?
O7 C51 1.132(5) . ?
O8 C52 1.128(5) . ?
C27 C28 1.424(5) . ?
C27 C36 1.374(5) . ?
C28 C29 1.445(5) . ?
C28 C33 1.434(5) . ?
C29 C30 1.380(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.414(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.356(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.417(5) . ?
C33 C34 1.419(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.364(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.411(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.393(5) . ?
C37 C42 1.401(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.391(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.375(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.382(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.384(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.392(5) . ?
C43 C48 1.403(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.392(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.382(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.389(6) . ?
C47 H47 0.9300 . ?
C47 C48 1.382(5) . ?
C48 H48 0.9300 . ?

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
C3 Re1 P1 79.05(9) . . ?
C23 Re1 P1 95.13(11) . . ?
C23 Re1 C3 86.37(15) . . ?
C23 Re1 C26 171.80(16) . . ?
C24 Re1 P1 170.15(12) . . ?
C24 Re1 C3 91.99(15) . . ?
C24 Re1 C23 88.31(16) . . ?
C24 Re1 C25 94.02(16) . . ?
C24 Re1 C26 88.59(16) . . ?
C25 Re1 P1 95.03(11) . . ?
C25 Re1 C3 173.87(14) . . ?
C25 Re1 C23 92.63(18) . . ?
C25 Re1 C26 95.15(16) . . ?
C26 Re1 P1 86.75(10) . . ?
C26 Re1 C3 86.16(13) . . ?
C1 P1 Re1 103.52(12) . . ?
C1 P1 C11 104.19(15) . . ?
C1 P1 C17 106.33(16) . . ?
C11 P1 Re1 125.14(12) . . ?
C17 P1 Re1 111.61(11) . . ?
C17 P1 C11 104.53(16) . . ?
C2 C1 P1 115.4(2) . . ?
C10 C1 P1 122.6(3) . . ?
C10 C1 C2 122.0(3) . . ?
C1 C2 C3 121.2(3) . . ?
C1 C2 C7 117.2(3) . . ?
C7 C2 C3 121.5(3) . . ?
C2 C3 Re1 120.4(2) . . ?
C4 C3 Re1 123.7(3) . . ?
C4 C3 C2 115.9(3) . . ?
C3 C4 H4 118.5 . . ?
C3 C4 C5 123.1(4) . . ?
C5 C4 H4 118.5 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(4) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.8(3) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C2 118.8(3) . . ?
C8 C7 C2 119.3(3) . . ?
C8 C7 C6 121.8(3) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.7(3) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.9(4) . . ?
C10 C9 H9 120.1 . . ?
C1 C10 C9 119.9(4) . . ?
C1 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 P1 120.1(3) . . ?
C12 C11 C16 118.7(4) . . ?
C16 C11 P1 121.0(3) . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.8(4) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(4) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.4(4) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.5(4) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 120.1(4) . . ?
C15 C16 H16 120.0 . . ?
C18 C17 P1 118.1(3) . . ?
C22 C17 P1 122.4(3) . . ?
C22 C17 C18 119.2(3) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(4) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.5(4) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.8(4) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0(4) . . ?
C22 C21 H21 120.0 . . ?
C17 C22 C21 120.2(3) . . ?
C17 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
O1 C23 Re1 178.3(4) . . ?
O2 C24 Re1 179.4(4) . . ?
O3 C25 Re1 179.1(4) . . ?
O4 C26 Re1 177.3(3) . . ?
C29 Re2 P2 79.49(10) . . ?
C49 Re2 P2 169.92(13) . . ?
C49 Re2 C29 91.43(16) . . ?
C49 Re2 C50 93.34(17) . . ?
C49 Re2 C51 94.06(17) . . ?
C49 Re2 C52 89.16(17) . . ?
C50 Re2 P2 90.40(10) . . ?
C50 Re2 C29 85.97(14) . . ?
C51 Re2 P2 95.22(12) . . ?
C51 Re2 C29 174.03(15) . . ?
C51 Re2 C50 91.35(16) . . ?
C51 Re2 C52 93.82(18) . . ?
C52 Re2 P2 86.28(12) . . ?
C52 Re2 C29 88.62(16) . . ?
C52 Re2 C50 174.09(16) . . ?
C27 P2 Re2 104.23(12) . . ?
C27 P2 C37 108.06(16) . . ?
C27 P2 C43 105.14(16) . . ?
C37 P2 Re2 114.48(12) . . ?
C43 P2 Re2 120.44(11) . . ?
C43 P2 C37 103.69(16) . . ?
C28 C27 P2 115.0(3) . . ?
C36 C27 P2 123.2(3) . . ?
C36 C27 C28 121.9(3) . . ?
C27 C28 C29 121.3(3) . . ?
C27 C28 C33 117.4(3) . . ?
C33 C28 C29 121.3(3) . . ?
C28 C29 Re2 119.5(2) . . ?
C30 C29 Re2 124.8(3) . . ?
C30 C29 C28 115.7(3) . . ?
C29 C30 H30 118.3 . . ?
C29 C30 C31 123.5(4) . . ?
C31 C30 H30 118.3 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.6(4) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.1(4) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C28 118.8(4) . . ?
C32 C33 C34 122.3(3) . . ?
C34 C33 C28 118.9(3) . . ?
C33 C34 H34 119.0 . . ?
C35 C34 C33 122.0(3) . . ?
C35 C34 H34 119.0 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.5(4) . . ?
C36 C35 H35 120.2 . . ?
C27 C36 C35 120.3(3) . . ?
C27 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C38 C37 P2 123.5(3) . . ?
C38 C37 C42 119.4(3) . . ?
C42 C37 P2 117.1(3) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.7(4) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.4(4) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.5(4) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.9(4) . . ?
C42 C41 H41 120.1 . . ?
C37 C42 H42 119.9 . . ?
C41 C42 C37 120.1(4) . . ?
C41 C42 H42 119.9 . . ?
C44 C43 P2 118.9(3) . . ?
C44 C43 C48 119.0(3) . . ?
C48 C43 P2 122.1(3) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.3(4) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.4(4) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 120.2 . . ?
C45 C46 C47 119.7(3) . . ?
C47 C46 H46 120.2 . . ?
C46 C47 H47 119.8 . . ?
C48 C47 C46 120.4(4) . . ?
C48 C47 H47 119.8 . . ?
C43 C48 H48 119.9 . . ?
C47 C48 C43 120.2(4) . . ?
C47 C48 H48 119.9 . . ?
O5 C49 Re2 177.9(4) . . ?
O6 C50 Re2 178.7(3) . . ?
O7 C51 Re2 178.5(4) . . ?
O8 C52 Re2 178.4(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Re1 P1 C1 C2 6.2(3) . . . . ?
Re1 P1 C1 C10 -173.7(3) . . . . ?
Re1 P1 C11 C12 31.0(4) . . . . ?
Re1 P1 C11 C16 -154.1(2) . . . . ?
Re1 P1 C17 C18 63.7(3) . . . . ?
Re1 P1 C17 C22 -109.6(3) . . . . ?
Re1 C3 C4 C5 -179.2(3) . . . . ?
P1 C1 C2 C3 -4.1(4) . . . . ?
P1 C1 C2 C7 178.5(2) . . . . ?
P1 C1 C10 C9 -178.4(3) . . . . ?
P1 C11 C12 C13 174.6(4) . . . . ?
P1 C11 C16 C15 -173.8(3) . . . . ?
P1 C17 C18 C19 -173.6(3) . . . . ?
P1 C17 C22 C21 172.7(3) . . . . ?
C1 P1 C11 C12 -87.2(3) . . . . ?
C1 P1 C11 C16 87.6(3) . . . . ?
C1 P1 C17 C18 175.9(3) . . . . ?
C1 P1 C17 C22 2.6(3) . . . . ?
C1 C2 C3 Re1 -0.9(4) . . . . ?
C1 C2 C3 C4 179.9(3) . . . . ?
C1 C2 C7 C6 -179.3(3) . . . . ?
C1 C2 C7 C8 0.3(5) . . . . ?
C2 C1 C10 C9 1.7(6) . . . . ?
C2 C3 C4 C5 0.0(5) . . . . ?
C2 C7 C8 C9 0.8(5) . . . . ?
C3 C2 C7 C6 3.3(5) . . . . ?
C3 C2 C7 C8 -177.1(3) . . . . ?
C3 C4 C5 C6 2.4(6) . . . . ?
C4 C5 C6 C7 -1.9(5) . . . . ?
C5 C6 C7 C2 -0.9(5) . . . . ?
C5 C6 C7 C8 179.5(3) . . . . ?
C6 C7 C8 C9 -179.5(3) . . . . ?
C7 C2 C3 Re1 176.4(2) . . . . ?
C7 C2 C3 C4 -2.8(5) . . . . ?
C7 C8 C9 C10 -0.8(6) . . . . ?
C8 C9 C10 C1 -0.5(6) . . . . ?
C10 C1 C2 C3 175.8(3) . . . . ?
C10 C1 C2 C7 -1.6(5) . . . . ?
C11 P1 C1 C2 138.4(3) . . . . ?
C11 P1 C1 C10 -41.5(3) . . . . ?
C11 P1 C17 C18 -74.2(3) . . . . ?
C11 P1 C17 C22 112.4(3) . . . . ?
C11 C12 C13 C14 -0.2(8) . . . . ?
C12 C11 C16 C15 1.1(6) . . . . ?
C12 C13 C14 C15 -0.1(8) . . . . ?
C13 C14 C15 C16 0.9(7) . . . . ?
C14 C15 C16 C11 -1.4(6) . . . . ?
C16 C11 C12 C13 -0.3(7) . . . . ?
C17 P1 C1 C2 -111.5(3) . . . . ?
C17 P1 C1 C10 68.6(3) . . . . ?
C17 P1 C11 C12 161.4(3) . . . . ?
C17 P1 C11 C16 -23.8(3) . . . . ?
C17 C18 C19 C20 1.1(6) . . . . ?
C18 C17 C22 C21 -0.6(5) . . . . ?
C18 C19 C20 C21 -1.5(7) . . . . ?
C19 C20 C21 C22 0.9(6) . . . . ?
C20 C21 C22 C17 0.2(6) . . . . ?
C22 C17 C18 C19 0.0(6) . . . . ?
Re2 P2 C27 C28 4.2(3) . . . . ?
Re2 P2 C27 C36 -176.0(3) . . . . ?
Re2 P2 C37 C38 -125.1(3) . . . . ?
Re2 P2 C37 C42 55.7(3) . . . . ?
Re2 P2 C43 C44 69.7(3) . . . . ?
Re2 P2 C43 C48 -108.3(3) . . . . ?
Re2 C29 C30 C31 -174.0(3) . . . . ?
P2 C27 C28 C29 0.6(4) . . . . ?
P2 C27 C28 C33 -179.8(2) . . . . ?
P2 C27 C36 C35 -178.9(3) . . . . ?
P2 C37 C38 C39 -176.9(3) . . . . ?
P2 C37 C42 C41 176.5(3) . . . . ?
P2 C43 C44 C45 -178.7(3) . . . . ?
P2 C43 C48 C47 178.0(3) . . . . ?
C27 P2 C37 C38 -9.5(4) . . . . ?
C27 P2 C37 C42 171.4(3) . . . . ?
C27 P2 C43 C44 -47.3(3) . . . . ?
C27 P2 C43 C48 134.6(3) . . . . ?
C27 C28 C29 Re2 -6.1(4) . . . . ?
C27 C28 C29 C30 176.9(3) . . . . ?
C27 C28 C33 C32 -179.2(3) . . . . ?
C27 C28 C33 C34 -0.7(5) . . . . ?
C28 C27 C36 C35 0.8(5) . . . . ?
C28 C29 C30 C31 2.7(6) . . . . ?
C28 C33 C34 C35 -0.3(6) . . . . ?
C29 C28 C33 C32 0.3(5) . . . . ?
C29 C28 C33 C34 178.9(3) . . . . ?
C29 C30 C31 C32 -0.4(7) . . . . ?
C30 C31 C32 C33 -2.0(6) . . . . ?
C31 C32 C33 C28 2.0(6) . . . . ?
C31 C32 C33 C34 -176.5(4) . . . . ?
C32 C33 C34 C35 178.2(4) . . . . ?
C33 C28 C29 Re2 174.3(2) . . . . ?
C33 C28 C29 C30 -2.6(5) . . . . ?
C33 C34 C35 C36 1.5(6) . . . . ?
C34 C35 C36 C27 -1.8(6) . . . . ?
C36 C27 C28 C29 -179.2(3) . . . . ?
C36 C27 C28 C33 0.4(5) . . . . ?
C37 P2 C27 C28 -117.9(3) . . . . ?
C37 P2 C27 C36 61.8(3) . . . . ?
C37 P2 C43 C44 -160.7(3) . . . . ?
C37 P2 C43 C48 21.3(3) . . . . ?
C37 C38 C39 C40 -0.5(6) . . . . ?
C38 C37 C42 C41 -2.8(6) . . . . ?
C38 C39 C40 C41 -0.8(7) . . . . ?
C39 C40 C41 C42 0.4(7) . . . . ?
C40 C41 C42 C37 1.4(7) . . . . ?
C42 C37 C38 C39 2.3(6) . . . . ?
C43 P2 C27 C28 131.8(3) . . . . ?
C43 P2 C27 C36 -48.4(3) . . . . ?
C43 P2 C37 C38 101.8(3) . . . . ?
C43 P2 C37 C42 -77.4(3) . . . . ?
C43 C44 C45 C46 0.4(6) . . . . ?
C44 C43 C48 C47 0.0(5) . . . . ?
C44 C45 C46 C47 0.5(6) . . . . ?
C45 C46 C47 C48 -1.2(6) . . . . ?
C46 C47 C48 C43 0.9(6) . . . . ?
C48 C43 C44 C45 -0.7(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2015-10-27
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_n151125b
_database_code_depnum_ccdc_archive 'CCDC 1520724'
_audit_update_record             
;
2016-12-05 deposited with the CCDC.
2017-03-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H21 O5 P Re'
_chemical_formula_weight         558.54

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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   24.564(3)
_cell_length_b                   42.547(5)
_cell_length_c                   7.7934(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8145.1(15)
_cell_formula_units_Z            16
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5109
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      25.37

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_F_000             4336
_exptl_transmission_factor_min   0.348
_exptl_transmission_factor_max   0.376
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    6.073
_shelx_estimated_absorpt_T_min   0.348
_shelx_estimated_absorpt_T_max   0.376
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13167
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.915
_diffrn_reflns_theta_max         26.507
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             4177
_reflns_number_gt                3788
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.838
_reflns_Friedel_fraction_max     0.974
_reflns_Friedel_fraction_full    0.982

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1594 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.000(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4177
_refine_ls_number_parameters     254
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0245
_refine_ls_wR_factor_ref         0.0453
_refine_ls_wR_factor_gt          0.0435
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.72145(2) 0.21804(2) 0.19387(7) 0.03505(8) Uani 1 1 d . . . . .
P1 P 0.68121(6) 0.16814(3) 0.1898(3) 0.0384(4) Uani 1 1 d D . . . .
O1 O 0.7685(3) 0.21027(15) -0.1744(8) 0.079(2) Uani 1 1 d . . . . .
O2 O 0.6231(2) 0.25733(13) 0.0610(9) 0.0761(18) Uani 1 1 d . . . . .
O3 O 0.6807(3) 0.23427(15) 0.5613(8) 0.0774(19) Uani 1 1 d . . . . .
O4 O 0.8312(2) 0.19490(14) 0.3432(9) 0.082(2) Uani 1 1 d . . . . .
O5 O 0.61523(18) 0.16677(10) 0.1574(6) 0.0459(12) Uani 1 1 d . . . . .
C1 C 0.7512(3) 0.21351(15) -0.0412(12) 0.0497(17) Uani 1 1 d . . . . .
C2 C 0.6582(3) 0.24192(16) 0.1069(10) 0.0497(19) Uani 1 1 d . . . . .
C3 C 0.6956(3) 0.22777(16) 0.4282(13) 0.0495(18) Uani 1 1 d . . . . .
C4 C 0.7907(3) 0.20304(18) 0.2874(10) 0.0503(19) Uani 1 1 d . . . . .
C5 C 0.5841(3) 0.18356(17) 0.0403(10) 0.0429(18) Uani 1 1 d . . . . .
C6 C 0.5327(3) 0.19326(17) 0.0977(10) 0.0421(17) Uani 1 1 d . . . . .
C7 C 0.5146(3) 0.18845(18) 0.2693(11) 0.054(2) Uani 1 1 d . . . . .
H7 H 0.5370 0.1787 0.3496 0.064 Uiso 1 1 calc R U . . .
C8 C 0.4638(4) 0.1985(2) 0.3130(12) 0.068(2) Uani 1 1 d . . . . .
H8 H 0.4521 0.1962 0.4257 0.082 Uiso 1 1 calc R U . . .
C9 C 0.4285(3) 0.21244(19) 0.1912(19) 0.077(2) Uani 1 1 d . . . . .
H9 H 0.3934 0.2182 0.2233 0.092 Uiso 1 1 calc R U . . .
C10 C 0.4452(4) 0.21735(18) 0.0313(13) 0.063(2) Uani 1 1 d . . . . .
H10 H 0.4221 0.2270 -0.0470 0.076 Uiso 1 1 calc R U . . .
C11 C 0.4975(3) 0.20814(16) -0.0204(10) 0.0485(19) Uani 1 1 d . . . . .
C12 C 0.5161(4) 0.21329(19) -0.1899(11) 0.058(2) Uani 1 1 d . . . . .
H12 H 0.4933 0.2231 -0.2687 0.070 Uiso 1 1 calc R U . . .
C13 C 0.5658(4) 0.20443(19) -0.2389(10) 0.061(2) Uani 1 1 d . . . . .
H13 H 0.5772 0.2085 -0.3505 0.074 Uiso 1 1 calc R U . . .
C14 C 0.6013(3) 0.18900(19) -0.1240(10) 0.051(2) Uani 1 1 d . . . . .
H14 H 0.6358 0.1827 -0.1592 0.061 Uiso 1 1 calc R U . . .
C15 C 0.7067(3) 0.14106(18) 0.0206(11) 0.053(2) Uani 1 1 d . . . . .
H15 H 0.7062 0.1535 -0.0853 0.064 Uiso 1 1 calc R U . . .
C16 C 0.6699(4) 0.11320(18) -0.0156(11) 0.073(3) Uani 1 1 d . . . . .
H16A H 0.6833 0.1020 -0.1137 0.109 Uiso 1 1 d R U . . .
H16B H 0.6336 0.1205 -0.0382 0.109 Uiso 1 1 d R U . . .
H16C H 0.6695 0.0995 0.0823 0.109 Uiso 1 1 d R U . . .
C17 C 0.7650(3) 0.1318(2) 0.0450(13) 0.072(3) Uani 1 1 d . . . . .
H17A H 0.7683 0.1192 0.1466 0.108 Uiso 1 1 d R U . . .
H17B H 0.7870 0.1503 0.0567 0.108 Uiso 1 1 d R U . . .
H17C H 0.7771 0.1199 -0.0526 0.108 Uiso 1 1 d R U . . .
C18 C 0.6845(5) 0.1410(3) 0.3770(15) 0.045(3) Uani 0.623(14) 1 d D . P A 1
H18 H 0.6864 0.1199 0.3263 0.054 Uiso 0.623(14) 1 calc R U P A 1
C19 C 0.6322(6) 0.1407(6) 0.484(2) 0.106(8) Uani 0.623(14) 1 d D . P A 1
H19A H 0.6313 0.1220 0.5523 0.159 Uiso 0.623(14) 1 d R U P A 1
H19B H 0.6013 0.1410 0.4082 0.159 Uiso 0.623(14) 1 d R U P A 1
H19C H 0.6311 0.1589 0.5569 0.159 Uiso 0.623(14) 1 d R U P A 1
C20 C 0.7357(7) 0.1438(6) 0.482(4) 0.066(7) Uani 0.623(14) 1 d D . P A 1
H20A H 0.7348 0.1289 0.5737 0.099 Uiso 0.623(14) 1 d R U P A 1
H20B H 0.7381 0.1647 0.5279 0.099 Uiso 0.623(14) 1 d R U P A 1
H20C H 0.7667 0.1398 0.4101 0.099 Uiso 0.623(14) 1 d R U P A 1
C18' C 0.6718(10) 0.1527(5) 0.4152(19) 0.045(3) Uani 0.377(14) 1 d D . P A 2
H18' H 0.6493 0.1682 0.4748 0.054 Uiso 0.377(14) 1 calc R U P A 2
C19' C 0.6388(11) 0.1223(6) 0.414(4) 0.106(8) Uani 0.377(14) 1 d D . P A 2
H19D H 0.6605 0.1057 0.3650 0.159 Uiso 0.377(14) 1 d R U P A 2
H19E H 0.6067 0.1252 0.3450 0.159 Uiso 0.377(14) 1 d R U P A 2
H19F H 0.6284 0.1167 0.5283 0.159 Uiso 0.377(14) 1 d R U P A 2
C20' C 0.7242(13) 0.1504(10) 0.517(7) 0.066(7) Uani 0.377(14) 1 d D . P A 2
H20D H 0.7453 0.1330 0.4754 0.099 Uiso 0.377(14) 1 d R U P A 2
H20E H 0.7158 0.1472 0.6362 0.099 Uiso 0.377(14) 1 d R U P A 2
H20F H 0.7447 0.1694 0.5044 0.099 Uiso 0.377(14) 1 d R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C4 1.958(8) . ?
Re1 C2 1.977(7) . ?
Re1 C3 1.977(10) . ?
Re1 C1 1.982(10) . ?
Re1 P1 2.3419(15) . ?
Re1 Re1 3.0606(5) 14_655 ?
P1 O5 1.641(5) . ?
P1 C15 1.859(8) . ?
P1 C18 1.863(9) . ?
P1 C18' 1.890(13) . ?
O1 C1 1.130(10) . ?
O2 C2 1.141(8) . ?
O3 C3 1.134(10) . ?
O4 C4 1.139(9) . ?
O5 C5 1.388(8) . ?
C5 C14 1.368(9) . ?
C5 C6 1.401(10) . ?
C6 C11 1.413(10) . ?
C6 C7 1.424(10) . ?
C7 C8 1.363(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.417(14) . ?
C8 H8 0.9300 . ?
C9 C10 1.329(15) . ?
C9 H9 0.9300 . ?
C10 C11 1.402(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.415(12) . ?
C12 C13 1.333(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.413(11) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C17 1.500(11) . ?
C15 C16 1.517(10) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C20 1.503(11) . ?
C18 C19 1.531(11) . ?
C18 H18 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C18' C20' 1.515(13) . ?
C18' C19' 1.528(13) . ?
C18' H18' 0.9800 . ?
C19' H19D 0.9600 . ?
C19' H19E 0.9600 . ?
C19' H19F 0.9600 . ?
C20' H20D 0.9600 . ?
C20' H20E 0.9600 . ?
C20' H20F 0.9600 . ?

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
C4 Re1 C2 168.1(3) . . ?
C4 Re1 C3 90.2(3) . . ?
C2 Re1 C3 87.5(3) . . ?
C4 Re1 C1 89.5(3) . . ?
C2 Re1 C1 91.3(3) . . ?
C3 Re1 C1 173.0(3) . . ?
C4 Re1 P1 94.4(2) . . ?
C2 Re1 P1 97.4(2) . . ?
C3 Re1 P1 93.9(2) . . ?
C1 Re1 P1 93.16(19) . . ?
C4 Re1 Re1 83.8(2) . 14_655 ?
C2 Re1 Re1 84.5(2) . 14_655 ?
C3 Re1 Re1 87.8(2) . 14_655 ?
C1 Re1 Re1 85.25(19) . 14_655 ?
P1 Re1 Re1 177.56(4) . 14_655 ?
O5 P1 C15 101.6(3) . . ?
O5 P1 C18 98.1(4) . . ?
C15 P1 C18 99.0(5) . . ?
O5 P1 C18' 90.6(8) . . ?
C15 P1 C18' 119.0(7) . . ?
O5 P1 Re1 116.81(17) . . ?
C15 P1 Re1 115.4(3) . . ?
C18 P1 Re1 122.2(5) . . ?
C18' P1 Re1 110.7(7) . . ?
C5 O5 P1 128.8(4) . . ?
O1 C1 Re1 178.5(7) . . ?
O2 C2 Re1 175.8(6) . . ?
O3 C3 Re1 178.0(7) . . ?
O4 C4 Re1 178.6(7) . . ?
C14 C5 O5 122.1(7) . . ?
C14 C5 C6 121.9(7) . . ?
O5 C5 C6 116.0(7) . . ?
C5 C6 C11 118.4(7) . . ?
C5 C6 C7 122.6(7) . . ?
C11 C6 C7 119.0(7) . . ?
C8 C7 C6 118.4(8) . . ?
C8 C7 H7 120.8 . . ?
C6 C7 H7 120.8 . . ?
C7 C8 C9 121.7(9) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C10 C9 C8 120.3(8) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 120.6(8) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C6 119.9(8) . . ?
C10 C11 C12 121.4(8) . . ?
C6 C11 C12 118.7(7) . . ?
C13 C12 C11 121.3(8) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 121.0(8) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C5 C14 C13 118.7(8) . . ?
C5 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C17 C15 C16 112.8(7) . . ?
C17 C15 P1 113.3(6) . . ?
C16 C15 P1 114.5(6) . . ?
C17 C15 H15 105.0 . . ?
C16 C15 H15 105.0 . . ?
P1 C15 H15 105.0 . . ?
C15 C16 H16A 109.4 . . ?
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 . . ?
C15 C17 H17A 109.4 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C18 C19 114.1(11) . . ?
C20 C18 P1 114.2(15) . . ?
C19 C18 P1 113.1(10) . . ?
C20 C18 H18 104.7 . . ?
C19 C18 H18 104.7 . . ?
P1 C18 H18 104.7 . . ?
C18 C19 H19A 109.1 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.9 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.3 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.6 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C20' C18' C19' 113.6(14) . . ?
C20' C18' P1 114(3) . . ?
C19' C18' P1 110.6(15) . . ?
C20' C18' H18' 106.0 . . ?
C19' C18' H18' 106.0 . . ?
P1 C18' H18' 106.0 . . ?
C18' C19' H19D 109.1 . . ?
C18' C19' H19E 109.3 . . ?
H19D C19' H19E 109.5 . . ?
C18' C19' H19F 110.0 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C18' C20' H20D 109.3 . . ?
C18' C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C18' C20' H20F 109.6 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?

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
C15 P1 O5 C5 -83.4(6) . . . . ?
C18 P1 O5 C5 175.6(7) . . . . ?
C18' P1 O5 C5 156.8(9) . . . . ?
Re1 P1 O5 C5 43.1(6) . . . . ?
P1 O5 C5 C14 40.6(10) . . . . ?
P1 O5 C5 C6 -142.4(5) . . . . ?
C14 C5 C6 C11 2.1(11) . . . . ?
O5 C5 C6 C11 -174.8(6) . . . . ?
C14 C5 C6 C7 -178.4(7) . . . . ?
O5 C5 C6 C7 4.6(10) . . . . ?
C5 C6 C7 C8 -179.6(7) . . . . ?
C11 C6 C7 C8 -0.1(11) . . . . ?
C6 C7 C8 C9 2.3(13) . . . . ?
C7 C8 C9 C10 -3.1(14) . . . . ?
C8 C9 C10 C11 1.6(13) . . . . ?
C9 C10 C11 C6 0.5(11) . . . . ?
C9 C10 C11 C12 -179.7(8) . . . . ?
C5 C6 C11 C10 178.2(7) . . . . ?
C7 C6 C11 C10 -1.3(10) . . . . ?
C5 C6 C11 C12 -1.6(10) . . . . ?
C7 C6 C11 C12 179.0(6) . . . . ?
C10 C11 C12 C13 -179.8(7) . . . . ?
C6 C11 C12 C13 -0.1(12) . . . . ?
C11 C12 C13 C14 1.2(13) . . . . ?
O5 C5 C14 C13 175.8(7) . . . . ?
C6 C5 C14 C13 -1.0(11) . . . . ?
C12 C13 C14 C5 -0.7(12) . . . . ?
O5 P1 C15 C17 -166.5(6) . . . . ?
C18 P1 C15 C17 -66.2(7) . . . . ?
C18' P1 C15 C17 -69.3(11) . . . . ?
Re1 P1 C15 C17 66.1(7) . . . . ?
O5 P1 C15 C16 -35.2(7) . . . . ?
C18 P1 C15 C16 65.1(8) . . . . ?
C18' P1 C15 C16 62.0(11) . . . . ?
Re1 P1 C15 C16 -162.6(5) . . . . ?
O5 P1 C18 C20 -161.1(11) . . . . ?
C15 P1 C18 C20 95.7(11) . . . . ?
C18' P1 C18 C20 -92(3) . . . . ?
Re1 P1 C18 C20 -32.2(13) . . . . ?
O5 P1 C18 C19 -28.3(16) . . . . ?
C15 P1 C18 C19 -131.5(15) . . . . ?
C18' P1 C18 C19 41(3) . . . . ?
Re1 P1 C18 C19 100.6(14) . . . . ?
O5 P1 C18' C20' -177.3(19) . . . . ?
C15 P1 C18' C20' 79(2) . . . . ?
C18 P1 C18' C20' 70(3) . . . . ?
Re1 P1 C18' C20' -58(2) . . . . ?
O5 P1 C18' C19' 53.3(19) . . . . ?
C15 P1 C18' C19' -50(2) . . . . ?
C18 P1 C18' C19' -59(3) . . . . ?
Re1 P1 C18' C19' 172.4(17) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C19' H19E O5 0.96 2.30 2.81(3) 112.3 .
C19 H19B O5 0.96 2.27 2.804(16) 114.4 .
C19' H19E O5 0.96 2.30 2.81(3) 112.3 .
C19 H19B O5 0.96 2.27 2.804(16) 114.4 .
C19 H19B O5 0.96 2.27 2.804(16) 114.4 .
C19' H19E O5 0.96 2.30 2.81(3) 112.3 .
C19 H19B O5 0.96 2.27 2.804(16) 114.4 .
C19' H19E O5 0.96 2.30 2.81(3) 112.3 .
C19 H19B O5 0.96 2.27 2.804(16) 114.4 .
C19' H19E O5 0.96 2.30 2.81(3) 112.3 .
C19 H19B O5 0.96 2.27 2.804(16) 114.4 .
C19' H19E O5 0.96 2.30 2.81(3) 112.3 .

_refine_diff_density_max         0.578
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.078

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_a151110a
_database_code_depnum_ccdc_archive 'CCDC 1520725'
_audit_update_record             
;
2016-12-05 deposited with the CCDC.
2017-03-14 downloaded from the CCDC.
;
_audit_creation_date             2015-11-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H17 Br O4 P Re'
_chemical_formula_sum            'C26 H17 Br O4 P Re'
_chemical_formula_weight         690.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9390(5)
_cell_length_b                   11.0789(5)
_cell_length_c                   11.2433(6)
_cell_angle_alpha                94.119(4)
_cell_angle_beta                 97.332(4)
_cell_angle_gamma                99.066(4)
_cell_volume                     1207.22(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3754
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      28.8690
_cell_measurement_theta_min      3.9980
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.784
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7610
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         3.294
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -35.00   59.00   1.0000    3.3500
omega____ theta____ kappa____ phi______ frames
    -      -12.0602   57.0000 -180.0000 94

#__ type_ start__ end____ width___ exp.time_
  2 omega  -77.00   22.00   1.0000    3.3500
omega____ theta____ kappa____ phi______ frames
    -      -12.0602  -77.0000  -90.0000 99

#__ type_ start__ end____ width___ exp.time_
  3 omega  -79.00   14.00   1.0000    3.3500
omega____ theta____ kappa____ phi______ frames
    -      -12.0602  -57.0000   30.0000 93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0465512000
_diffrn_orient_matrix_UB_12      0.0148100000
_diffrn_orient_matrix_UB_13      0.0394084000
_diffrn_orient_matrix_UB_21      -0.0001223000
_diffrn_orient_matrix_UB_22      -0.0576638000
_diffrn_orient_matrix_UB_23      0.0236546000
_diffrn_orient_matrix_UB_31      0.0562299000
_diffrn_orient_matrix_UB_32      0.0263855000
_diffrn_orient_matrix_UB_33      0.0443754000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3776
_reflns_number_total             4240
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         1.156
_refine_diff_density_min         -1.416
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4240
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      0.956
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0608
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C26-O4
 1.14 with sigma of 0.01
 C27-O5
 1.14 with sigma of 0.01
 Re1-C26
 1.96 with sigma of 0.01
 C27-Re1
 1.96 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C17) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C24) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C26) = Uanis(Br1)
4. Others
 Sof(Br2)=Sof(O4)=Sof(C26)=1-FVAR(1)
 Sof(Br1)=Sof(O5)=Sof(C27)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.72507(2) 0.85899(2) 0.42971(2) 0.01818(8) Uani 1 1 d D . . . .
P1 P 0.62652(12) 0.69637(11) 0.26165(13) 0.0191(3) Uani 1 1 d . . . . .
O1 O 0.5553(4) 0.7071(4) 0.6019(4) 0.0503(12) Uani 1 1 d . . . . .
O2 O 0.8253(4) 1.0595(3) 0.6431(4) 0.0419(11) Uani 1 1 d . . . . .
O3 O 0.8942(4) 1.0255(3) 0.2693(4) 0.0395(11) Uani 1 1 d . . . . .
C1 C 0.6375(5) 0.7566(4) 0.1150(5) 0.0215(12) Uani 1 1 d . . . . .
C2 C 0.5196(5) 0.7849(4) 0.0529(5) 0.0291(13) Uani 1 1 d . . . . .
H2 H 0.4365 0.7663 0.0829 0.035 Uiso 1 1 calc R . . . .
C3 C 0.5228(6) 0.8418(5) -0.0557(6) 0.0359(15) Uani 1 1 d . . . . .
H3 H 0.4425 0.8609 -0.0964 0.043 Uiso 1 1 calc R . . . .
C4 C 0.6429(6) 0.8683(5) -0.0999(5) 0.0345(14) Uani 1 1 d . . . . .
H4 H 0.6441 0.9057 -0.1713 0.041 Uiso 1 1 calc R . . . .
C5 C 0.7670(5) 0.8405(4) -0.0405(5) 0.0217(12) Uani 1 1 d . . . . .
C6 C 0.8917(6) 0.8656(4) -0.0898(5) 0.0313(14) Uani 1 1 d . . . . .
H6 H 0.8919 0.8994 -0.1632 0.038 Uiso 1 1 calc R . . . .
C7 C 1.0117(6) 0.8406(4) -0.0305(5) 0.0327(14) Uani 1 1 d . . . . .
H7 H 1.0930 0.8570 -0.0637 0.039 Uiso 1 1 calc R . . . .
C8 C 1.0120(6) 0.7904(4) 0.0801(6) 0.0308(14) Uani 1 1 d . . . . .
H8 H 1.0940 0.7744 0.1205 0.037 Uiso 1 1 calc R . . . .
C9 C 0.8936(5) 0.7647(4) 0.1294(5) 0.0249(12) Uani 1 1 d . . . . .
H9 H 0.8966 0.7321 0.2035 0.030 Uiso 1 1 calc R . . . .
C10 C 0.7661(5) 0.7865(4) 0.0704(5) 0.0204(12) Uani 1 1 d . . . . .
C11 C 0.7019(5) 0.5562(4) 0.2542(5) 0.0205(12) Uani 1 1 d . . . . .
C12 C 0.7272(5) 0.5000(4) 0.3608(6) 0.0315(14) Uani 1 1 d . . . . .
H12 H 0.7095 0.5353 0.4335 0.038 Uiso 1 1 calc R . . . .
C13 C 0.7791(6) 0.3909(5) 0.3560(6) 0.0408(16) Uani 1 1 d . . . . .
H13 H 0.7962 0.3532 0.4263 0.049 Uiso 1 1 calc R . . . .
C14 C 0.8057(6) 0.3375(5) 0.2492(6) 0.0394(17) Uani 1 1 d . . . . .
H14 H 0.8410 0.2645 0.2477 0.047 Uiso 1 1 calc R . . . .
C15 C 0.7802(5) 0.3920(4) 0.1451(6) 0.0346(15) Uani 1 1 d . . . . .
H15 H 0.7990 0.3565 0.0729 0.042 Uiso 1 1 calc R . . . .
C16 C 0.7261(5) 0.5002(4) 0.1473(5) 0.0240(12) Uani 1 1 d . . . . .
H16 H 0.7060 0.5353 0.0758 0.029 Uiso 1 1 calc R . . . .
C17 C 0.4433(5) 0.6327(4) 0.2588(5) 0.0217(12) Uani 1 1 d . U . . .
C18 C 0.3894(5) 0.5192(5) 0.1959(6) 0.0356(15) Uani 1 1 d . . . . .
H18 H 0.4456 0.4765 0.1551 0.043 Uiso 1 1 calc R . . . .
C19 C 0.2517(6) 0.4693(5) 0.1939(6) 0.0443(18) Uani 1 1 d . . . . .
H19 H 0.2166 0.3928 0.1526 0.053 Uiso 1 1 calc R . . . .
C20 C 0.1671(5) 0.5321(5) 0.2525(6) 0.0384(16) Uani 1 1 d . . . . .
H20 H 0.0750 0.4984 0.2510 0.046 Uiso 1 1 calc R . . . .
C21 C 0.2194(5) 0.6445(5) 0.3131(6) 0.0349(15) Uani 1 1 d . . . . .
H21 H 0.1621 0.6876 0.3522 0.042 Uiso 1 1 calc R . . . .
C22 C 0.3568(5) 0.6949(5) 0.3170(5) 0.0300(14) Uani 1 1 d . . . . .
H22 H 0.3910 0.7712 0.3591 0.036 Uiso 1 1 calc R . . . .
C23 C 0.6128(5) 0.7612(5) 0.5383(5) 0.0280(13) Uani 1 1 d . . . . .
C24 C 0.7908(5) 0.9869(5) 0.5643(5) 0.0280(13) Uani 1 1 d . U . . .
C25 C 0.8356(5) 0.9611(5) 0.3255(5) 0.0266(13) Uani 1 1 d . . . . .
Br1 Br 0.5501(2) 0.9980(2) 0.3489(2) 0.0295(6) Uani 0.496(3) 1 d . . P A 1
O5 O 0.971(2) 0.731(2) 0.513(2) 0.056(8) Uani 0.496(3) 1 d D . P A 1
C27 C 0.8813(15) 0.7783(15) 0.479(2) 0.028(5) Uani 0.496(3) 1 d D . P A 1
Br2 Br 0.9328(3) 0.7510(3) 0.4967(3) 0.0306(7) Uani 0.504(3) 1 d . . P A 2
O4 O 0.4968(13) 1.0042(14) 0.3448(17) 0.049(5) Uani 0.504(3) 1 d D . P A 2
C26 C 0.5771(10) 0.9464(11) 0.3772(12) 0.0295(6) Uani 0.504(3) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 P1 2.5016(12) . ?
Re1 C23 2.016(6) . ?
Re1 C24 1.968(5) . ?
Re1 C25 1.997(6) . ?
Re1 Br1 2.620(2) . ?
Re1 C27 1.952(8) . ?
Re1 Br2 2.602(3) . ?
Re1 C26 1.939(7) . ?
P1 C1 1.832(6) . ?
P1 C11 1.829(5) . ?
P1 C17 1.842(5) . ?
O1 C23 1.120(7) . ?
O2 C24 1.132(6) . ?
O3 C25 1.129(6) . ?
C1 C2 1.378(7) . ?
C1 C10 1.431(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.417(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.349(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.415(7) . ?
C5 C6 1.417(7) . ?
C5 C10 1.421(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.368(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.398(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.363(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.418(7) . ?
C11 C12 1.402(7) . ?
C11 C16 1.378(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.375(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.368(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.389(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.389(7) . ?
C17 C22 1.382(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.390(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.372(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.367(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.385(7) . ?
C22 H22 0.9300 . ?
O5 C27 1.142(9) . ?
O4 C26 1.140(9) . ?

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 Br1 90.46(6) . . ?
P1 Re1 Br2 93.19(6) . . ?
C23 Re1 P1 88.31(14) . . ?
C23 Re1 Br1 100.10(16) . . ?
C23 Re1 Br2 89.97(17) . . ?
C24 Re1 P1 176.40(16) . . ?
C24 Re1 C23 89.3(2) . . ?
C24 Re1 C25 89.0(2) . . ?
C24 Re1 Br1 87.34(16) . . ?
C24 Re1 Br2 89.47(16) . . ?
C25 Re1 P1 93.36(15) . . ?
C25 Re1 C23 178.0(2) . . ?
C25 Re1 Br1 78.85(15) . . ?
C25 Re1 Br2 90.98(16) . . ?
C27 Re1 P1 93.1(6) . . ?
C27 Re1 C23 90.3(7) . . ?
C27 Re1 C24 89.6(6) . . ?
C27 Re1 C25 90.7(7) . . ?
C27 Re1 Br1 169.1(6) . . ?
C26 Re1 P1 88.0(4) . . ?
C26 Re1 C23 92.9(4) . . ?
C26 Re1 C24 89.5(4) . . ?
C26 Re1 C25 86.2(4) . . ?
C26 Re1 Br2 177.0(4) . . ?
C1 P1 Re1 110.94(14) . . ?
C1 P1 C17 105.1(2) . . ?
C11 P1 Re1 117.94(17) . . ?
C11 P1 C1 105.4(2) . . ?
C11 P1 C17 101.2(2) . . ?
C17 P1 Re1 115.01(17) . . ?
C2 C1 P1 117.9(4) . . ?
C2 C1 C10 119.8(5) . . ?
C10 C1 P1 122.0(4) . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 121.1(5) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.7(5) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.7(6) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C6 121.1(5) . . ?
C4 C5 C10 119.2(5) . . ?
C6 C5 C10 119.7(5) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.7(6) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.8(5) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.9(5) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C10 121.5(5) . . ?
C10 C9 H9 119.3 . . ?
C5 C10 C1 118.5(4) . . ?
C9 C10 C1 124.1(5) . . ?
C9 C10 C5 117.5(5) . . ?
C12 C11 P1 118.1(4) . . ?
C16 C11 P1 122.5(4) . . ?
C16 C11 C12 119.2(4) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 118.9(6) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.3(6) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(5) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(6) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 120.7(5) . . ?
C11 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C18 C17 P1 119.5(4) . . ?
C22 C17 P1 121.9(4) . . ?
C22 C17 C18 118.6(4) . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(5) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.5(5) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.5(5) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.7(5) . . ?
C22 C21 H21 119.6 . . ?
C17 C22 C21 120.5(5) . . ?
C17 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
O1 C23 Re1 177.1(5) . . ?
O2 C24 Re1 178.1(5) . . ?
O3 C25 Re1 175.3(5) . . ?
O5 C27 Re1 177(3) . . ?
O4 C26 Re1 175.3(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Re1 P1 C1 C2 -102.6(3) . . . . ?
Re1 P1 C1 C10 70.7(4) . . . . ?
Re1 P1 C11 C12 45.8(4) . . . . ?
Re1 P1 C11 C16 -138.5(4) . . . . ?
Re1 P1 C17 C18 -160.0(4) . . . . ?
Re1 P1 C17 C22 20.4(5) . . . . ?
P1 C1 C2 C3 174.4(4) . . . . ?
P1 C1 C10 C5 -175.8(3) . . . . ?
P1 C1 C10 C9 4.8(6) . . . . ?
P1 C11 C12 C13 177.4(4) . . . . ?
P1 C11 C16 C15 -178.3(4) . . . . ?
P1 C17 C18 C19 179.3(5) . . . . ?
P1 C17 C22 C21 -180.0(5) . . . . ?
C1 P1 C11 C12 170.2(4) . . . . ?
C1 P1 C11 C16 -14.1(5) . . . . ?
C1 P1 C17 C18 77.7(5) . . . . ?
C1 P1 C17 C22 -101.9(5) . . . . ?
C1 C2 C3 C4 0.4(8) . . . . ?
C2 C1 C10 C5 -2.6(6) . . . . ?
C2 C1 C10 C9 178.0(4) . . . . ?
C2 C3 C4 C5 0.1(8) . . . . ?
C3 C4 C5 C6 178.2(5) . . . . ?
C3 C4 C5 C10 -1.8(7) . . . . ?
C4 C5 C6 C7 178.7(4) . . . . ?
C4 C5 C10 C1 3.1(6) . . . . ?
C4 C5 C10 C9 -177.5(4) . . . . ?
C5 C6 C7 C8 -0.3(7) . . . . ?
C6 C5 C10 C1 -177.0(4) . . . . ?
C6 C5 C10 C9 2.5(6) . . . . ?
C6 C7 C8 C9 0.7(7) . . . . ?
C7 C8 C9 C10 0.7(7) . . . . ?
C8 C9 C10 C1 177.2(4) . . . . ?
C8 C9 C10 C5 -2.2(6) . . . . ?
C10 C1 C2 C3 0.9(7) . . . . ?
C10 C5 C6 C7 -1.3(7) . . . . ?
C11 P1 C1 C2 128.6(4) . . . . ?
C11 P1 C1 C10 -58.0(4) . . . . ?
C11 P1 C17 C18 -31.7(5) . . . . ?
C11 P1 C17 C22 148.7(5) . . . . ?
C11 C12 C13 C14 -0.1(9) . . . . ?
C12 C11 C16 C15 -2.6(7) . . . . ?
C12 C13 C14 C15 -0.3(9) . . . . ?
C13 C14 C15 C16 -0.7(8) . . . . ?
C14 C15 C16 C11 2.2(8) . . . . ?
C16 C11 C12 C13 1.6(8) . . . . ?
C17 P1 C1 C2 22.2(4) . . . . ?
C17 P1 C1 C10 -164.4(4) . . . . ?
C17 P1 C11 C12 -80.6(4) . . . . ?
C17 P1 C11 C16 95.1(4) . . . . ?
C17 C18 C19 C20 0.9(10) . . . . ?
C18 C17 C22 C21 0.4(9) . . . . ?
C18 C19 C20 C21 0.0(10) . . . . ?
C19 C20 C21 C22 -0.6(10) . . . . ?
C20 C21 C22 C17 0.4(9) . . . . ?
C22 C17 C18 C19 -1.1(9) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2015-11-10
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a160617c
_database_code_depnum_ccdc_archive 'CCDC 1520726'
_audit_update_record             
;
2016-12-05 deposited with the CCDC.
2017-03-14 downloaded from the CCDC.
;
_audit_creation_date             2016-06-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H17 F3 O6 P Re'
_chemical_formula_sum            'C28 H17 F3 O6 P Re'
_chemical_formula_weight         723.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   24.3119(9)
_cell_length_b                   11.3315(3)
_cell_length_c                   19.6695(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.995(3)
_cell_angle_gamma                90
_cell_volume                     5352.1(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    14815
_cell_measurement_temperature    154.5(9)
_cell_measurement_theta_max      29.4040
_cell_measurement_theta_min      3.7940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.662
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45685
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         3.409
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      154.5(9)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00  28.00   1.00    7.21    --   11.08  19.00 120.00   35
  2  ω     46.00  89.00   1.00    7.21    --   11.08  19.00 120.00   43
  3  ω      0.00  75.00   1.00    7.21    --   11.08  57.00 -30.00   75
  4  ω    -13.00  84.00   1.00    7.21    --   11.08  38.00-150.00   97
  5  ω    -10.00  30.00   1.00    7.21    --  -11.24 -99.00-180.00   40
  6  ω    -61.00 -33.00   1.00    7.21    --   11.08 -38.00-120.00   28
  7  ω    -20.00  45.00   1.00    7.21    --   11.08 -99.00  60.00   65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0287137000
_diffrn_orient_matrix_UB_12      0.0146687000
_diffrn_orient_matrix_UB_13      -0.0049802000
_diffrn_orient_matrix_UB_21      -0.0002866000
_diffrn_orient_matrix_UB_22      -0.0066507000
_diffrn_orient_matrix_UB_23      0.0358047000
_diffrn_orient_matrix_UB_31      0.0069430000
_diffrn_orient_matrix_UB_32      0.0604758000
_diffrn_orient_matrix_UB_33      0.0051359000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8278
_reflns_number_total             9416
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.915
_refine_diff_density_min         -1.425
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         9416
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²+54.6661P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1129
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F4) \\sim
Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq: with sigma of 0.005 and sigma
for terminal atoms of 0.002
Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C5) \\sim Ueq,
Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C37(H37), C38(H38),
 C39(H39), C40(H40), C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48),
  C49(H49), C50(H50)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.18963(2) 0.44904(2) 0.78838(2) 0.01824(10) Uani 1 1 d . . . . .
P1 P 0.10576(8) 0.31920(17) 0.77316(9) 0.0195(4) Uani 1 1 d . . . . .
F1 F 0.2166(4) 0.5356(8) 1.0320(4) 0.098(3) Uani 1 1 d . U . . .
F2 F 0.1360(3) 0.4671(6) 1.0143(3) 0.0617(16) Uani 1 1 d . U . . .
F3 F 0.1483(4) 0.6500(8) 1.0239(4) 0.102(3) Uani 1 1 d . U . . .
O1 O 0.1780(2) 0.4663(4) 0.8938(2) 0.0223(11) Uani 1 1 d . . . . .
O2 O 0.1588(3) 0.6597(5) 0.8932(3) 0.0531(19) Uani 1 1 d . . . . .
O3 O 0.2876(3) 0.6283(5) 0.8141(3) 0.0412(16) Uani 1 1 d . . . . .
O4 O 0.1105(3) 0.6536(6) 0.7267(3) 0.056(2) Uani 1 1 d . . . . .
O5 O 0.2163(3) 0.4167(6) 0.6424(3) 0.0445(17) Uani 1 1 d . . . . .
O6 O 0.2703(3) 0.2378(5) 0.8312(3) 0.0365(14) Uani 1 1 d . . . . .
C1 C 0.0557(3) 0.3518(8) 0.8310(4) 0.0302(19) Uani 1 1 d . . . . .
C2 C 0.0479(4) 0.4661(9) 0.8513(5) 0.044(2) Uani 1 1 d . U . . .
H2 H 0.0688 0.5271 0.8368 0.053 Uiso 1 1 calc R . . . .
C3 C 0.0077(5) 0.4902(11) 0.8945(5) 0.060(3) Uani 1 1 d . U . . .
H3 H 0.0016 0.5667 0.9085 0.071 Uiso 1 1 calc R . . . .
C4 C -0.0217(5) 0.3966(12) 0.9149(6) 0.065(3) Uani 1 1 d . U . . .
H4 H -0.0470 0.4114 0.9449 0.078 Uiso 1 1 calc R . . . .
C5 C -0.0162(5) 0.2865(11) 0.8943(6) 0.062(3) Uani 1 1 d . U . . .
H5 H -0.0384 0.2269 0.9080 0.074 Uiso 1 1 calc R . . . .
C6 C 0.0230(4) 0.2610(9) 0.8521(5) 0.046(2) Uani 1 1 d . U . . .
H6 H 0.0275 0.1838 0.8378 0.055 Uiso 1 1 calc R . . . .
C7 C 0.1206(3) 0.1622(6) 0.7846(4) 0.0245(17) Uani 1 1 d . . . . .
C8 C 0.1116(4) 0.0850(7) 0.7294(4) 0.0310(19) Uani 1 1 d . . . . .
H8 H 0.0958 0.1137 0.6864 0.037 Uiso 1 1 calc R . . . .
C9 C 0.1255(4) -0.0341(8) 0.7361(5) 0.040(2) Uani 1 1 d . . . . .
H9 H 0.1197 -0.0833 0.6978 0.048 Uiso 1 1 calc R . . . .
C10 C 0.1475(4) -0.0785(7) 0.7990(5) 0.035(2) Uani 1 1 d . . . . .
H10 H 0.1564 -0.1582 0.8033 0.042 Uiso 1 1 calc R . . . .
C11 C 0.1570(3) -0.0047(7) 0.8576(4) 0.0260(17) Uani 1 1 d . . . . .
C12 C 0.1446(3) 0.1168(7) 0.8513(4) 0.0233(16) Uani 1 1 d . . . . .
C13 C 0.1552(3) 0.1883(7) 0.9114(4) 0.0232(16) Uani 1 1 d . . . . .
H13 H 0.1482 0.2690 0.9082 0.028 Uiso 1 1 calc R . . . .
C14 C 0.1756(3) 0.1388(7) 0.9740(4) 0.0294(18) Uani 1 1 d . . . . .
H14 H 0.1826 0.1865 1.0129 0.035 Uiso 1 1 calc R . . . .
C15 C 0.1859(4) 0.0171(7) 0.9801(4) 0.0327(19) Uani 1 1 d . . . . .
H15 H 0.1984 -0.0156 1.0231 0.039 Uiso 1 1 calc R . . . .
C16 C 0.1776(4) -0.0537(7) 0.9231(4) 0.0290(19) Uani 1 1 d . . . . .
H16 H 0.1856 -0.1339 0.9272 0.035 Uiso 1 1 calc R . . . .
C17 C 0.0625(3) 0.3327(7) 0.6880(4) 0.0242(17) Uani 1 1 d . . . . .
C18 C 0.0068(5) 0.3459(11) 0.6826(6) 0.064(3) Uani 1 1 d . U . . .
H18 H -0.0094 0.3488 0.7224 0.077 Uiso 1 1 calc R . . . .
C19 C -0.0268(7) 0.3552(13) 0.6190(7) 0.089(4) Uani 1 1 d . U . . .
H19 H -0.0653 0.3568 0.6157 0.106 Uiso 1 1 calc R . . . .
C20 C -0.0015(5) 0.3620(11) 0.5603(6) 0.066(3) Uani 1 1 d . U . . .
H20 H -0.0223 0.3831 0.5183 0.079 Uiso 1 1 calc R . . . .
C21 C 0.0542(5) 0.3373(10) 0.5647(5) 0.062(3) Uani 1 1 d . U . . .
H21 H 0.0703 0.3305 0.5250 0.074 Uiso 1 1 calc R . . . .
C22 C 0.0864(5) 0.3224(10) 0.6294(5) 0.056(3) Uani 1 1 d . U . . .
H22 H 0.1241 0.3054 0.6329 0.067 Uiso 1 1 calc R . . . .
C23 C 0.2520(4) 0.5617(7) 0.8058(4) 0.0276(18) Uani 1 1 d . . . . .
C24 C 0.1384(4) 0.5814(7) 0.7522(4) 0.033(2) Uani 1 1 d . . . . .
C25 C 0.2047(3) 0.4276(7) 0.6965(4) 0.0263(18) Uani 1 1 d . . . . .
C26 C 0.2406(3) 0.3135(7) 0.8183(4) 0.0245(17) Uani 1 1 d . . . . .
C27 C 0.1681(4) 0.5642(7) 0.9207(4) 0.0309(19) Uani 1 1 d . . . . .
C28 C 0.1662(4) 0.5536(9) 0.9976(5) 0.045(3) Uani 1 1 d . . . . .
Re2 Re 0.31744(2) 0.93702(2) 0.70824(2) 0.01713(10) Uani 1 1 d . . . . .
P2 P 0.39813(9) 1.07837(16) 0.72159(10) 0.0207(4) Uani 1 1 d . . . . .
F4 F 0.3776(3) 0.7655(6) 0.4804(4) 0.081(2) Uani 1 1 d . U . . .
F5 F 0.2896(3) 0.7785(6) 0.4627(4) 0.080(2) Uani 1 1 d . U . . .
F6 F 0.3390(3) 0.9335(5) 0.4726(3) 0.0586(16) Uani 1 1 d . U . . .
O7 O 0.3312(2) 0.9213(4) 0.6032(3) 0.0241(12) Uani 1 1 d . . . . .
O8 O 0.3363(4) 0.7231(5) 0.6004(3) 0.062(2) Uani 1 1 d . . . . .
O9 O 0.3989(3) 0.7332(5) 0.7651(3) 0.0423(16) Uani 1 1 d . . . . .
O10 O 0.2210(3) 0.7555(5) 0.6802(3) 0.0437(16) Uani 1 1 d . . . . .
O11 O 0.2923(3) 0.9525(5) 0.8561(3) 0.0441(17) Uani 1 1 d . . . . .
O12 O 0.2334(3) 1.1434(5) 0.6680(3) 0.0451(16) Uani 1 1 d . . . . .
C29 C 0.4500(3) 1.0497(6) 0.6650(4) 0.0232(17) Uani 1 1 d . . . . .
C30 C 0.4615(3) 0.9354(7) 0.6471(4) 0.0273(18) Uani 1 1 d . . . . .
H30 H 0.4422 0.8723 0.6624 0.033 Uiso 1 1 calc R . . . .
C31 C 0.5024(3) 0.9158(8) 0.6061(4) 0.0326(19) Uani 1 1 d . . . . .
H31 H 0.5102 0.8389 0.5940 0.039 Uiso 1 1 calc R . . . .
C32 C 0.5314(4) 1.0077(8) 0.5830(4) 0.035(2) Uani 1 1 d . . . . .
H32 H 0.5580 0.9934 0.5548 0.042 Uiso 1 1 calc R . . . .
C33 C 0.5205(4) 1.1227(8) 0.6025(4) 0.038(2) Uani 1 1 d . . . . .
H33 H 0.5408 1.1852 0.5884 0.046 Uiso 1 1 calc R . . . .
C34 C 0.4800(3) 1.1442(7) 0.6425(4) 0.0303(19) Uani 1 1 d . . . . .
H34 H 0.4724 1.2211 0.6546 0.036 Uiso 1 1 calc R . . . .
C35 C 0.3795(3) 1.2334(6) 0.7046(4) 0.0214(16) Uani 1 1 d . . . . .
C36 C 0.3563(3) 1.2713(6) 0.6366(4) 0.0222(16) Uani 1 1 d . . . . .
C37 C 0.3456(3) 1.1928(6) 0.5797(4) 0.0272(18) Uani 1 1 d . . . . .
H37 H 0.3520 1.1124 0.5862 0.033 Uiso 1 1 calc R . . . .
C38 C 0.3259(4) 1.2351(7) 0.5151(4) 0.0320(19) Uani 1 1 d . . . . .
H38 H 0.3199 1.1833 0.4780 0.038 Uiso 1 1 calc R . . . .
C39 C 0.3148(4) 1.3560(7) 0.5044(4) 0.0318(19) Uani 1 1 d . . . . .
H39 H 0.3012 1.3830 0.4603 0.038 Uiso 1 1 calc R . . . .
C40 C 0.3237(3) 1.4341(7) 0.5577(4) 0.0267(18) Uani 1 1 d . . . . .
H40 H 0.3166 1.5140 0.5499 0.032 Uiso 1 1 calc R . . . .
C41 C 0.3439(3) 1.3928(6) 0.6251(4) 0.0257(17) Uani 1 1 d . . . . .
C42 C 0.3520(3) 1.4710(7) 0.6811(4) 0.0282(18) Uani 1 1 d . . . . .
H42 H 0.3423 1.5499 0.6737 0.034 Uiso 1 1 calc R . . . .
C43 C 0.3736(4) 1.4351(6) 0.7459(4) 0.0292(19) Uani 1 1 d . . . . .
H43 H 0.3791 1.4889 0.7820 0.035 Uiso 1 1 calc R . . . .
C44 C 0.3876(3) 1.3146(6) 0.7576(4) 0.0264(18) Uani 1 1 d . . . . .
H44 H 0.4025 1.2897 0.8017 0.032 Uiso 1 1 calc R . . . .
C45 C 0.4391(3) 1.0814(6) 0.8071(4) 0.0257(17) Uani 1 1 d . . . . .
C46 C 0.4139(3) 1.0960(7) 0.8652(4) 0.0253(17) Uani 1 1 d . . . . .
H46 H 0.3753 1.0986 0.8603 0.030 Uiso 1 1 calc R . . . .
C47 C 0.4450(4) 1.1070(7) 0.9304(4) 0.0314(19) Uani 1 1 d . . . . .
H47 H 0.4272 1.1186 0.9684 0.038 Uiso 1 1 calc R . . . .
C48 C 0.5020(4) 1.1006(7) 0.9387(4) 0.034(2) Uani 1 1 d . . . . .
H48 H 0.5228 1.1068 0.9824 0.041 Uiso 1 1 calc R . . . .
C49 C 0.5288(4) 1.0847(7) 0.8815(4) 0.034(2) Uani 1 1 d . . . . .
H49 H 0.5675 1.0806 0.8870 0.041 Uiso 1 1 calc R . . . .
C50 C 0.4976(4) 1.0752(7) 0.8168(4) 0.0302(19) Uani 1 1 d . . . . .
H50 H 0.5156 1.0644 0.7789 0.036 Uiso 1 1 calc R . . . .
C51 C 0.3714(3) 0.8068(6) 0.7413(4) 0.0242(17) Uani 1 1 d . . . . .
C52 C 0.2573(4) 0.8210(7) 0.6900(4) 0.0270(18) Uani 1 1 d . . . . .
C53 C 0.3032(4) 0.9508(7) 0.8002(4) 0.0296(19) Uani 1 1 d . . . . .
C54 C 0.2642(4) 1.0692(6) 0.6800(4) 0.0268(18) Uani 1 1 d . . . . .
C55 C 0.3337(4) 0.8203(6) 0.5746(4) 0.0286(18) Uani 1 1 d . . . . .
C56 C 0.3348(4) 0.8269(7) 0.4975(4) 0.0315(19) 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 P1 2.494(2) . ?
Re1 O1 2.145(5) . ?
Re1 C23 1.971(9) . ?
Re1 C24 2.007(8) . ?
Re1 C25 1.915(8) . ?
Re1 C26 2.003(8) . ?
P1 C1 1.830(8) . ?
P1 C7 1.822(8) . ?
P1 C17 1.840(8) . ?
F1 C28 1.321(12) . ?
F2 C28 1.299(11) . ?
F3 C28 1.311(11) . ?
O1 C27 1.268(9) . ?
O2 C27 1.215(10) . ?
O3 C23 1.142(10) . ?
O4 C24 1.130(10) . ?
O5 C25 1.150(9) . ?
O6 C26 1.124(9) . ?
C1 C2 1.377(13) . ?
C1 C6 1.403(13) . ?
C2 H2 0.9300 . ?
C2 C3 1.416(14) . ?
C3 H3 0.9300 . ?
C3 C4 1.375(17) . ?
C4 H4 0.9300 . ?
C4 C5 1.325(16) . ?
C5 H5 0.9300 . ?
C5 C6 1.388(14) . ?
C6 H6 0.9300 . ?
C7 C8 1.386(11) . ?
C7 C12 1.443(11) . ?
C8 H8 0.9300 . ?
C8 C9 1.393(12) . ?
C9 H9 0.9300 . ?
C9 C10 1.365(13) . ?
C10 H10 0.9300 . ?
C10 C11 1.413(11) . ?
C11 C12 1.411(11) . ?
C11 C16 1.420(11) . ?
C12 C13 1.423(10) . ?
C13 H13 0.9300 . ?
C13 C14 1.375(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.403(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.369(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.350(14) . ?
C17 C22 1.375(12) . ?
C18 H18 0.9300 . ?
C18 C19 1.386(17) . ?
C19 H19 0.9300 . ?
C19 C20 1.393(17) . ?
C20 H20 0.9300 . ?
C20 C21 1.372(16) . ?
C21 H21 0.9300 . ?
C21 C22 1.396(15) . ?
C22 H22 0.9300 . ?
C27 C28 1.524(12) . ?
Re2 P2 2.514(2) . ?
Re2 O7 2.151(5) . ?
Re2 C51 2.013(7) . ?
Re2 C52 1.958(8) . ?
Re2 C53 1.901(8) . ?
Re2 C54 2.001(8) . ?
P2 C29 1.836(8) . ?
P2 C35 1.832(7) . ?
P2 C45 1.817(9) . ?
F4 C56 1.338(10) . ?
F5 C56 1.321(11) . ?
F6 C56 1.314(10) . ?
O7 C55 1.281(9) . ?
O8 C55 1.211(9) . ?
O9 C51 1.125(9) . ?
O10 C52 1.145(10) . ?
O11 C53 1.169(9) . ?
O12 C54 1.126(10) . ?
C29 C30 1.382(10) . ?
C29 C34 1.405(11) . ?
C30 H30 0.9300 . ?
C30 C31 1.394(11) . ?
C31 H31 0.9300 . ?
C31 C32 1.374(12) . ?
C32 H32 0.9300 . ?
C32 C33 1.396(13) . ?
C33 H33 0.9300 . ?
C33 C34 1.375(12) . ?
C34 H34 0.9300 . ?
C35 C36 1.434(10) . ?
C35 C44 1.381(10) . ?
C36 C37 1.421(10) . ?
C36 C41 1.420(10) . ?
C37 H37 0.9300 . ?
C37 C38 1.372(11) . ?
C38 H38 0.9300 . ?
C38 C39 1.405(11) . ?
C39 H39 0.9300 . ?
C39 C40 1.364(11) . ?
C40 H40 0.9300 . ?
C40 C41 1.420(11) . ?
C41 C42 1.402(11) . ?
C42 H42 0.9300 . ?
C42 C43 1.364(11) . ?
C43 H43 0.9300 . ?
C43 C44 1.418(10) . ?
C44 H44 0.9300 . ?
C45 C46 1.388(10) . ?
C45 C50 1.407(12) . ?
C46 H46 0.9300 . ?
C46 C47 1.389(11) . ?
C47 H47 0.9300 . ?
C47 C48 1.373(12) . ?
C48 H48 0.9300 . ?
C48 C49 1.396(12) . ?
C49 H49 0.9300 . ?
C49 C50 1.380(12) . ?
C50 H50 0.9300 . ?
C55 C56 1.521(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Re1 P1 86.59(14) . . ?
C23 Re1 P1 174.4(2) . . ?
C23 Re1 O1 89.2(3) . . ?
C23 Re1 C24 89.7(4) . . ?
C23 Re1 C26 91.3(3) . . ?
C24 Re1 P1 87.0(3) . . ?
C24 Re1 O1 96.1(3) . . ?
C25 Re1 P1 94.9(2) . . ?
C25 Re1 O1 176.0(3) . . ?
C25 Re1 C23 89.5(3) . . ?
C25 Re1 C24 87.7(3) . . ?
C25 Re1 C26 88.8(3) . . ?
C26 Re1 P1 92.2(2) . . ?
C26 Re1 O1 87.4(2) . . ?
C26 Re1 C24 176.4(3) . . ?
C1 P1 Re1 114.7(3) . . ?
C1 P1 C17 102.0(4) . . ?
C7 P1 Re1 114.8(3) . . ?
C7 P1 C1 105.0(4) . . ?
C7 P1 C17 105.5(4) . . ?
C17 P1 Re1 113.6(3) . . ?
C27 O1 Re1 123.1(5) . . ?
C2 C1 P1 120.4(7) . . ?
C2 C1 C6 119.6(8) . . ?
C6 C1 P1 119.9(7) . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.6(10) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 121.1 . . ?
C4 C3 C2 117.8(11) . . ?
C4 C3 H3 121.1 . . ?
C3 C4 H4 118.2 . . ?
C5 C4 C3 123.6(11) . . ?
C5 C4 H4 118.2 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.4(11) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 H6 120.1 . . ?
C5 C6 C1 119.8(10) . . ?
C5 C6 H6 120.1 . . ?
C8 C7 P1 121.0(6) . . ?
C8 C7 C12 118.6(7) . . ?
C12 C7 P1 120.3(6) . . ?
C7 C8 H8 118.9 . . ?
C7 C8 C9 122.1(8) . . ?
C9 C8 H8 118.9 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.9(8) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.8(8) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C16 119.9(7) . . ?
C12 C11 C10 120.0(7) . . ?
C12 C11 C16 120.1(7) . . ?
C11 C12 C7 118.6(7) . . ?
C11 C12 C13 118.3(7) . . ?
C13 C12 C7 123.1(7) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(7) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.8(8) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.3(8) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 120.0(7) . . ?
C15 C16 H16 120.0 . . ?
C18 C17 P1 120.3(7) . . ?
C18 C17 C22 119.6(9) . . ?
C22 C17 P1 120.0(7) . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.4(11) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 120.7 . . ?
C18 C19 C20 118.7(14) . . ?
C20 C19 H19 120.7 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.6(12) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.3(11) . . ?
C22 C21 H21 120.4 . . ?
C17 C22 C21 120.3(11) . . ?
C17 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
O3 C23 Re1 178.1(7) . . ?
O4 C24 Re1 174.4(8) . . ?
O5 C25 Re1 176.8(7) . . ?
O6 C26 Re1 175.5(6) . . ?
O1 C27 C28 112.5(7) . . ?
O2 C27 O1 128.9(8) . . ?
O2 C27 C28 118.6(8) . . ?
F1 C28 C27 110.6(8) . . ?
F2 C28 F1 105.6(9) . . ?
F2 C28 F3 107.1(8) . . ?
F2 C28 C27 114.6(7) . . ?
F3 C28 F1 105.3(8) . . ?
F3 C28 C27 112.9(9) . . ?
O7 Re2 P2 85.23(15) . . ?
C51 Re2 P2 88.6(2) . . ?
C51 Re2 O7 93.3(3) . . ?
C52 Re2 P2 174.5(2) . . ?
C52 Re2 O7 89.6(3) . . ?
C52 Re2 C51 89.8(3) . . ?
C52 Re2 C54 91.1(3) . . ?
C53 Re2 P2 96.0(3) . . ?
C53 Re2 O7 178.5(3) . . ?
C53 Re2 C51 87.7(3) . . ?
C53 Re2 C52 89.2(3) . . ?
C53 Re2 C54 89.8(3) . . ?
C54 Re2 P2 90.7(2) . . ?
C54 Re2 O7 89.2(3) . . ?
C54 Re2 C51 177.3(3) . . ?
C29 P2 Re2 115.0(2) . . ?
C35 P2 Re2 115.2(3) . . ?
C35 P2 C29 103.4(3) . . ?
C45 P2 Re2 114.5(2) . . ?
C45 P2 C29 103.6(4) . . ?
C45 P2 C35 103.6(3) . . ?
C55 O7 Re2 121.4(5) . . ?
C30 C29 P2 120.3(6) . . ?
C30 C29 C34 119.9(7) . . ?
C34 C29 P2 119.7(6) . . ?
C29 C30 H30 120.4 . . ?
C29 C30 C31 119.2(8) . . ?
C31 C30 H30 120.4 . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.3(8) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 120.4 . . ?
C31 C32 C33 119.2(8) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(8) . . ?
C34 C33 H33 119.8 . . ?
C29 C34 H34 120.0 . . ?
C33 C34 C29 119.9(8) . . ?
C33 C34 H34 120.0 . . ?
C36 C35 P2 120.5(5) . . ?
C44 C35 P2 119.9(6) . . ?
C44 C35 C36 119.6(7) . . ?
C37 C36 C35 123.0(6) . . ?
C41 C36 C35 118.7(7) . . ?
C41 C36 C37 118.3(7) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.3(7) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C39 120.7(8) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 119.5 . . ?
C40 C39 C38 120.9(8) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 H40 120.2 . . ?
C39 C40 C41 119.7(7) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 C36 120.1(7) . . ?
C42 C41 C36 119.3(7) . . ?
C42 C41 C40 120.7(7) . . ?
C41 C42 H42 119.0 . . ?
C43 C42 C41 122.1(7) . . ?
C43 C42 H42 119.0 . . ?
C42 C43 H43 120.4 . . ?
C42 C43 C44 119.2(7) . . ?
C44 C43 H43 120.4 . . ?
C35 C44 C43 121.1(7) . . ?
C35 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
C46 C45 P2 121.0(6) . . ?
C46 C45 C50 117.5(8) . . ?
C50 C45 P2 121.4(6) . . ?
C45 C46 H46 119.2 . . ?
C45 C46 C47 121.6(8) . . ?
C47 C46 H46 119.2 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 119.9(8) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.1(8) . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 120.2 . . ?
C50 C49 C48 119.6(8) . . ?
C50 C49 H49 120.2 . . ?
C45 C50 H50 119.4 . . ?
C49 C50 C45 121.3(8) . . ?
C49 C50 H50 119.4 . . ?
O9 C51 Re2 173.4(7) . . ?
O10 C52 Re2 177.9(7) . . ?
O11 C53 Re2 175.5(7) . . ?
O12 C54 Re2 175.8(7) . . ?
O7 C55 C56 113.8(7) . . ?
O8 C55 O7 129.2(8) . . ?
O8 C55 C56 117.0(7) . . ?
F4 C56 C55 111.3(7) . . ?
F5 C56 F4 105.7(7) . . ?
F5 C56 C55 110.6(7) . . ?
F6 C56 F4 106.0(7) . . ?
F6 C56 F5 107.1(8) . . ?
F6 C56 C55 115.6(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Re1 P1 C1 C2 33.6(8) . . . . ?
Re1 P1 C1 C6 -149.7(6) . . . . ?
Re1 P1 C7 C8 -110.8(7) . . . . ?
Re1 P1 C7 C12 66.1(7) . . . . ?
Re1 P1 C17 C18 -132.3(8) . . . . ?
Re1 P1 C17 C22 51.5(8) . . . . ?
Re1 O1 C27 O2 6.9(13) . . . . ?
Re1 O1 C27 C28 -175.4(5) . . . . ?
P1 C1 C2 C3 178.1(7) . . . . ?
P1 C1 C6 C5 -178.0(8) . . . . ?
P1 C7 C8 C9 176.4(7) . . . . ?
P1 C7 C12 C11 -178.1(6) . . . . ?
P1 C7 C12 C13 3.5(10) . . . . ?
P1 C17 C18 C19 -179.4(10) . . . . ?
P1 C17 C22 C21 -177.4(8) . . . . ?
O1 C27 C28 F1 71.3(10) . . . . ?
O1 C27 C28 F2 -48.0(11) . . . . ?
O1 C27 C28 F3 -170.9(8) . . . . ?
O2 C27 C28 F1 -110.7(10) . . . . ?
O2 C27 C28 F2 130.0(10) . . . . ?
O2 C27 C28 F3 7.0(13) . . . . ?
C1 P1 C7 C8 122.5(7) . . . . ?
C1 P1 C7 C12 -60.7(7) . . . . ?
C1 P1 C17 C18 -8.4(9) . . . . ?
C1 P1 C17 C22 175.4(8) . . . . ?
C1 C2 C3 C4 0.5(15) . . . . ?
C2 C1 C6 C5 -1.3(14) . . . . ?
C2 C3 C4 C5 -2.8(18) . . . . ?
C3 C4 C5 C6 2.9(19) . . . . ?
C4 C5 C6 C1 -0.8(16) . . . . ?
C6 C1 C2 C3 1.4(14) . . . . ?
C7 P1 C1 C2 160.4(7) . . . . ?
C7 P1 C1 C6 -22.8(8) . . . . ?
C7 P1 C17 C18 101.1(9) . . . . ?
C7 P1 C17 C22 -75.2(8) . . . . ?
C7 C8 C9 C10 1.4(14) . . . . ?
C7 C12 C13 C14 176.7(7) . . . . ?
C8 C7 C12 C11 -1.2(11) . . . . ?
C8 C7 C12 C13 -179.6(7) . . . . ?
C8 C9 C10 C11 -0.6(14) . . . . ?
C9 C10 C11 C12 -1.2(13) . . . . ?
C9 C10 C11 C16 177.1(9) . . . . ?
C10 C11 C12 C7 2.0(11) . . . . ?
C10 C11 C12 C13 -179.5(7) . . . . ?
C10 C11 C16 C15 -178.8(8) . . . . ?
C11 C12 C13 C14 -1.7(11) . . . . ?
C12 C7 C8 C9 -0.6(12) . . . . ?
C12 C11 C16 C15 -0.5(12) . . . . ?
C12 C13 C14 C15 -0.6(12) . . . . ?
C13 C14 C15 C16 2.4(13) . . . . ?
C14 C15 C16 C11 -1.9(13) . . . . ?
C16 C11 C12 C7 -176.3(7) . . . . ?
C16 C11 C12 C13 2.2(11) . . . . ?
C17 P1 C1 C2 -89.7(7) . . . . ?
C17 P1 C1 C6 87.0(7) . . . . ?
C17 P1 C7 C8 15.2(8) . . . . ?
C17 P1 C7 C12 -168.0(6) . . . . ?
C17 C18 C19 C20 -6(2) . . . . ?
C18 C17 C22 C21 6.4(16) . . . . ?
C18 C19 C20 C21 12(2) . . . . ?
C19 C20 C21 C22 -9.2(19) . . . . ?
C20 C21 C22 C17 -0.2(17) . . . . ?
C22 C17 C18 C19 -3.2(18) . . . . ?
Re2 P2 C29 C30 -33.6(7) . . . . ?
Re2 P2 C29 C34 149.4(6) . . . . ?
Re2 P2 C35 C36 -66.6(6) . . . . ?
Re2 P2 C35 C44 113.1(6) . . . . ?
Re2 P2 C45 C46 -51.1(7) . . . . ?
Re2 P2 C45 C50 132.2(6) . . . . ?
Re2 O7 C55 O8 -10.5(13) . . . . ?
Re2 O7 C55 C56 171.2(5) . . . . ?
P2 C29 C30 C31 -177.8(6) . . . . ?
P2 C29 C34 C33 177.2(7) . . . . ?
P2 C35 C36 C37 1.0(11) . . . . ?
P2 C35 C36 C41 -178.2(6) . . . . ?
P2 C35 C44 C43 -180.0(6) . . . . ?
P2 C45 C46 C47 -175.3(6) . . . . ?
P2 C45 C50 C49 176.0(6) . . . . ?
O7 C55 C56 F4 127.6(8) . . . . ?
O7 C55 C56 F5 -115.2(8) . . . . ?
O7 C55 C56 F6 6.7(11) . . . . ?
O8 C55 C56 F4 -50.9(11) . . . . ?
O8 C55 C56 F5 66.3(11) . . . . ?
O8 C55 C56 F6 -171.8(9) . . . . ?
C29 P2 C35 C36 59.7(7) . . . . ?
C29 P2 C35 C44 -120.6(6) . . . . ?
C29 P2 C45 C46 -177.1(6) . . . . ?
C29 P2 C45 C50 6.2(7) . . . . ?
C29 C30 C31 C32 0.0(13) . . . . ?
C30 C29 C34 C33 0.3(12) . . . . ?
C30 C31 C32 C33 1.5(13) . . . . ?
C31 C32 C33 C34 -2.1(13) . . . . ?
C32 C33 C34 C29 1.2(13) . . . . ?
C34 C29 C30 C31 -0.9(12) . . . . ?
C35 P2 C29 C30 -160.1(6) . . . . ?
C35 P2 C29 C34 23.0(7) . . . . ?
C35 P2 C45 C46 75.2(7) . . . . ?
C35 P2 C45 C50 -101.5(7) . . . . ?
C35 C36 C37 C38 -176.7(8) . . . . ?
C35 C36 C41 C40 176.5(7) . . . . ?
C35 C36 C41 C42 -3.3(11) . . . . ?
C36 C35 C44 C43 -0.3(12) . . . . ?
C36 C37 C38 C39 -1.5(13) . . . . ?
C36 C41 C42 C43 2.8(13) . . . . ?
C37 C36 C41 C40 -2.7(12) . . . . ?
C37 C36 C41 C42 177.4(7) . . . . ?
C37 C38 C39 C40 0.6(13) . . . . ?
C38 C39 C40 C41 -0.7(13) . . . . ?
C39 C40 C41 C36 1.9(12) . . . . ?
C39 C40 C41 C42 -178.3(8) . . . . ?
C40 C41 C42 C43 -177.1(8) . . . . ?
C41 C36 C37 C38 2.6(12) . . . . ?
C41 C42 C43 C44 -1.0(13) . . . . ?
C42 C43 C44 C35 -0.3(13) . . . . ?
C44 C35 C36 C37 -178.6(7) . . . . ?
C44 C35 C36 C41 2.1(11) . . . . ?
C45 P2 C29 C30 92.1(7) . . . . ?
C45 P2 C29 C34 -84.8(7) . . . . ?
C45 P2 C35 C36 167.6(6) . . . . ?
C45 P2 C35 C44 -12.8(7) . . . . ?
C45 C46 C47 C48 -1.6(12) . . . . ?
C46 C45 C50 C49 -0.8(11) . . . . ?
C46 C47 C48 C49 0.9(12) . . . . ?
C47 C48 C49 C50 -0.2(13) . . . . ?
C48 C49 C50 C45 0.2(12) . . . . ?
C50 C45 C46 C47 1.5(11) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2016-06-17
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.596
_oxdiff_exptl_absorpt_empirical_full_min 0.540
