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#$Date: 2016-12-18 09:35:37 +0200 (Sun, 18 Dec 2016) $
#$Revision: 189194 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/68/4086809.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4086809
loop_
_publ_author_name
'Utegenov, Kamil I.'
'Krivykh, Vasilii V.'
'Mazhuga, Andrei M.'
'Chudin, Oleg S.'
'Smol'yakov, Aleksander F.'
'Dolgushin, Fedor M.'
'Goryunov, Evgenii I.'
'Ustynyuk, Nikolai A.'
_publ_section_title
;
 Reactions of Manganese and Rhenium Vinylidene Complexes with
 Hydrophosphoryl Compounds
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              3903
_journal_page_last               3913
_journal_paper_doi               10.1021/acs.organomet.6b00626
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C27 H12 F10 O3 P Re, C3 H6 O'
_chemical_formula_sum            'C30 H18 F10 O4 P Re'
_chemical_formula_weight         849.61
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                61.4248(8)
_cell_angle_beta                 73.9864(9)
_cell_angle_gamma                77.9876(9)
_cell_formula_units_Z            2
_cell_length_a                   10.6325(6)
_cell_length_b                   12.3889(7)
_cell_length_c                   12.8280(8)
_cell_measurement_reflns_used    9816
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      33.36
_cell_measurement_theta_min      2.38
_cell_volume                     1420.54(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24369
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         1.847
_exptl_absorpt_coefficient_mu    4.437
_exptl_absorpt_correction_T_max  0.665
_exptl_absorpt_correction_T_min  0.403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_description       prism
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         8278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0147
_refine_ls_R_factor_gt           0.0138
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0104P)²+0.8002P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0325
_refine_ls_wR_factor_ref         0.0328
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8040
_reflns_number_total             8278
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om6b00626_si_002.cif
_cod_data_source_block           repo
_cod_database_code               4086809
_shelx_shelxl_version_number     2014/7
_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. 
;
_shelx_estimated_absorpt_t_min   0.392
_shelx_estimated_absorpt_t_max   0.665
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.89866(2) 0.71732(2) 0.21159(2) 0.01094(2) Uani 1 1 d . . . . .
P1 P 0.81196(3) 0.70950(3) 0.48833(3) 0.01050(6) Uani 1 1 d . . . . .
F17 F 1.04091(9) 0.85206(10) 0.46450(9) 0.0223(2) Uani 1 1 d . . . . .
F18 F 1.08988(10) 0.88988(10) 0.63716(10) 0.0269(2) Uani 1 1 d . . . . .
F19 F 0.92371(11) 0.81916(10) 0.85671(9) 0.0267(2) Uani 1 1 d . . . . .
F20 F 0.69822(11) 0.72252(10) 0.89830(9) 0.0260(2) Uani 1 1 d . . . . .
F21 F 0.65172(9) 0.67269(9) 0.72973(8) 0.01811(18) Uani 1 1 d . . . . .
F23 F 0.54740(9) 0.59342(9) 0.56475(10) 0.0231(2) Uani 1 1 d . . . . .
F24 F 0.31168(9) 0.70844(9) 0.52561(10) 0.0260(2) Uani 1 1 d . . . . .
F25 F 0.27900(9) 0.95894(9) 0.40271(9) 0.0227(2) Uani 1 1 d . . . . .
F26 F 0.48591(9) 1.09364(9) 0.32587(9) 0.0223(2) Uani 1 1 d . . . . .
F27 F 0.72154(9) 0.98148(8) 0.37366(9) 0.01876(18) Uani 1 1 d . . . . .
O1 O 1.08303(12) 0.87450(12) -0.02078(11) 0.0238(2) Uani 1 1 d . . . . .
O2 O 0.70313(11) 0.94876(11) 0.14901(11) 0.0212(2) Uani 1 1 d . . . . .
O3 O 0.82010(10) 0.57325(10) 0.54922(10) 0.0151(2) Uani 1 1 d . . . . .
C1 C 0.87942(17) 0.51035(14) 0.34057(14) 0.0200(3) Uani 1 1 d . . . . .
H1A H 0.8954 0.4663 0.4251 0.024 Uiso 1 1 calc R U . . .
C2 C 0.75639(17) 0.56419(15) 0.30765(16) 0.0218(3) Uani 1 1 d . . . . .
H2A H 0.6705 0.5643 0.3646 0.026 Uiso 1 1 calc R U . . .
C3 C 0.77566(17) 0.60898(16) 0.17890(16) 0.0226(3) Uani 1 1 d . . . . .
H3A H 0.7051 0.6454 0.1305 0.027 Uiso 1 1 calc R U . . .
C4 C 0.90885(18) 0.58074(15) 0.13481(15) 0.0210(3) Uani 1 1 d . . . . .
H4A H 0.9488 0.5946 0.0496 0.025 Uiso 1 1 calc R U . . .
C5 C 0.97424(17) 0.52040(15) 0.23387(15) 0.0201(3) Uani 1 1 d . . . . .
H5A H 1.0677 0.4842 0.2306 0.024 Uiso 1 1 calc R U . . .
C6 C 0.91569(13) 0.77945(13) 0.34319(12) 0.0115(2) Uani 1 1 d . . . . .
H6A H 0.9177 0.8706 0.3095 0.014 Uiso 1 1 calc R U . . .
C7 C 1.03937(13) 0.71492(13) 0.31496(12) 0.0118(2) Uani 1 1 d . . . . .
H7A H 1.0517 0.6314 0.3837 0.014 Uiso 1 1 calc R U . . .
C8 C 1.16461(14) 0.77494(14) 0.25657(13) 0.0134(3) Uani 1 1 d . . . . .
C9 C 1.16895(15) 0.90285(15) 0.18675(14) 0.0167(3) Uani 1 1 d . . . . .
H9A H 1.0897 0.9546 0.1728 0.020 Uiso 1 1 calc R U . . .
C10 C 1.28862(17) 0.95445(16) 0.13771(14) 0.0217(3) Uani 1 1 d . . . . .
H10A H 1.2904 1.0412 0.0904 0.026 Uiso 1 1 calc R U . . .
C11 C 1.40526(17) 0.88025(19) 0.15730(16) 0.0271(4) Uani 1 1 d . . . . .
H11A H 1.4868 0.9157 0.1236 0.033 Uiso 1 1 calc R U . . .
C12 C 1.40164(16) 0.75392(19) 0.22649(17) 0.0287(4) Uani 1 1 d . . . . .
H12A H 1.4812 0.7027 0.2405 0.034 Uiso 1 1 calc R U . . .
C13 C 1.28218(15) 0.70101(16) 0.27594(15) 0.0204(3) Uani 1 1 d . . . . .
H13A H 1.2811 0.6142 0.3230 0.025 Uiso 1 1 calc R U . . .
C14 C 1.01443(15) 0.81816(14) 0.06922(14) 0.0161(3) Uani 1 1 d . . . . .
C15 C 0.77779(14) 0.86286(14) 0.17120(13) 0.0153(3) Uani 1 1 d . . . . .
C16 C 0.84350(14) 0.76116(13) 0.59023(13) 0.0124(2) Uani 1 1 d . . . . .
C17 C 0.95439(14) 0.81697(14) 0.57039(13) 0.0149(3) Uani 1 1 d . . . . .
C18 C 0.98177(15) 0.83710(15) 0.65869(15) 0.0177(3) Uani 1 1 d . . . . .
C19 C 0.89670(17) 0.80242(15) 0.77006(14) 0.0185(3) Uani 1 1 d . . . . .
C20 C 0.78305(16) 0.75020(14) 0.79251(13) 0.0172(3) Uani 1 1 d . . . . .
C21 C 0.75980(14) 0.72852(13) 0.70361(13) 0.0140(3) Uani 1 1 d . . . . .
C22 C 0.64620(13) 0.78282(13) 0.46756(12) 0.0116(2) Uani 1 1 d . . . . .
C23 C 0.53710(14) 0.71690(13) 0.50595(13) 0.0144(3) Uani 1 1 d . . . . .
C24 C 0.41385(14) 0.77501(14) 0.48585(14) 0.0163(3) Uani 1 1 d . . . . .
C25 C 0.39639(14) 0.90187(14) 0.42456(14) 0.0152(3) Uani 1 1 d . . . . .
C26 C 0.50194(14) 0.97045(13) 0.38555(13) 0.0143(3) Uani 1 1 d . . . . .
C27 C 0.62310(14) 0.91055(13) 0.40944(13) 0.0124(3) Uani 1 1 d . . . . .
O1S O 0.79168(17) 0.46512(15) 0.98140(15) 0.0444(4) Uani 1 1 d . . . . .
C1S C 0.6306(3) 0.3489(3) 0.9979(3) 0.0555(7) Uani 1 1 d . . . . .
H1SA H 0.6442 0.3985 0.9097 0.083 Uiso 1 1 calc R U . . .
H1SB H 0.5389 0.3632 1.0348 0.083 Uiso 1 1 calc R U . . .
H1SC H 0.6509 0.2613 1.0173 0.083 Uiso 1 1 calc R U . . .
C2S C 0.71876(19) 0.38482(19) 1.04652(18) 0.0305(4) Uani 1 1 d . . . . .
C3S C 0.7133(3) 0.3163(2) 1.1802(2) 0.0508(6) Uani 1 1 d . . . . .
H3SA H 0.6240 0.3277 1.2237 0.076 Uiso 1 1 calc R U . . .
H3SB H 0.7748 0.3480 1.2013 0.076 Uiso 1 1 calc R U . . .
H3SC H 0.7376 0.2282 1.2033 0.076 Uiso 1 1 calc R U . . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C14 Re1 C15 84.79(6) . .
C14 Re1 C6 101.38(6) . .
C15 Re1 C6 79.42(6) . .
C14 Re1 C7 86.26(6) . .
C15 Re1 C7 112.20(6) . .
C6 Re1 C7 37.62(5) . .
C14 Re1 C3 113.85(6) . .
C15 Re1 C3 94.53(6) . .
C6 Re1 C3 143.63(6) . .
C7 Re1 C3 148.32(6) . .
C14 Re1 C4 91.13(6) . .
C15 Re1 C4 121.12(6) . .
C6 Re1 C4 157.16(6) . .
C7 Re1 C4 126.13(6) . .
C3 Re1 C4 35.73(6) . .
C14 Re1 C5 103.19(6) . .
C15 Re1 C5 154.38(6) . .
C6 Re1 C5 121.61(6) . .
C7 Re1 C5 92.77(6) . .
C3 Re1 C5 59.91(6) . .
C4 Re1 C5 35.91(6) . .
C14 Re1 C1 138.52(7) . .
C15 Re1 C1 134.50(6) . .
C6 Re1 C1 99.20(5) . .
C7 Re1 C1 88.62(5) . .
C3 Re1 C1 59.97(6) . .
C4 Re1 C1 59.78(6) . .
C5 Re1 C1 35.99(6) . .
C14 Re1 C2 149.42(6) . .
C15 Re1 C2 101.23(6) . .
C6 Re1 C2 109.19(5) . .
C7 Re1 C2 117.83(6) . .
C3 Re1 C2 36.35(6) . .
C4 Re1 C2 59.92(6) . .
C5 Re1 C2 59.91(6) . .
C1 Re1 C2 35.73(6) . .
O3 P1 C6 116.56(7) . .
O3 P1 C16 108.28(6) . .
C6 P1 C16 109.82(7) . .
O3 P1 C22 113.73(6) . .
C6 P1 C22 105.40(6) . .
C16 P1 C22 102.07(7) . .
C2 C1 C5 108.39(14) . .
C2 C1 Re1 72.21(9) . .
C5 C1 Re1 71.97(9) . .
C2 C1 H1A 125.7 . .
C5 C1 H1A 125.7 . .
Re1 C1 H1A 125.7 . .
C1 C2 C3 107.45(15) . .
C1 C2 Re1 72.07(9) . .
C3 C2 Re1 71.20(9) . .
C1 C2 H2A 126.2 . .
C3 C2 H2A 126.2 . .
Re1 C2 H2A 126.2 . .
C4 C3 C2 108.06(15) . .
C4 C3 Re1 72.51(9) . .
C2 C3 Re1 72.45(9) . .
C4 C3 H3A 125.8 . .
C2 C3 H3A 125.8 . .
Re1 C3 H3A 125.8 . .
C3 C4 C5 108.45(15) . .
C3 C4 Re1 71.76(9) . .
C5 C4 Re1 72.20(9) . .
C3 C4 H4A 125.7 . .
C5 C4 H4A 125.7 . .
Re1 C4 H4A 125.7 . .
C4 C5 C1 107.64(15) . .
C4 C5 Re1 71.89(9) . .
C1 C5 Re1 72.04(9) . .
C4 C5 H5A 126.1 . .
C1 C5 H5A 126.1 . .
Re1 C5 H5A 126.1 . .
C7 C6 P1 119.54(10) . .
C7 C6 Re1 71.96(8) . .
P1 C6 Re1 114.41(7) . .
C7 C6 H6A 114.7 . .
P1 C6 H6A 114.7 . .
Re1 C6 H6A 114.7 . .
C6 C7 C8 122.83(12) . .
C6 C7 Re1 70.42(8) . .
C8 C7 Re1 123.84(9) . .
C6 C7 H7A 111.3 . .
C8 C7 H7A 111.3 . .
Re1 C7 H7A 111.3 . .
C13 C8 C9 118.70(14) . .
C13 C8 C7 118.41(13) . .
C9 C8 C7 122.85(13) . .
C10 C9 C8 120.43(15) . .
C10 C9 H9A 119.8 . .
C8 C9 H9A 119.8 . .
C11 C10 C9 120.54(16) . .
C11 C10 H10A 119.7 . .
C9 C10 H10A 119.7 . .
C12 C11 C10 119.33(15) . .
C12 C11 H11A 120.3 . .
C10 C11 H11A 120.3 . .
C11 C12 C13 120.67(16) . .
C11 C12 H12A 119.7 . .
C13 C12 H12A 119.7 . .
C8 C13 C12 120.33(16) . .
C8 C13 H13A 119.8 . .
C12 C13 H13A 119.8 . .
O1 C14 Re1 175.13(13) . .
O2 C15 Re1 178.50(14) . .
C17 C16 C21 116.32(13) . .
C17 C16 P1 125.06(11) . .
C21 C16 P1 118.08(10) . .
F17 C17 C18 116.86(13) . .
F17 C17 C16 121.05(13) . .
C18 C17 C16 122.09(14) . .
F18 C18 C19 119.72(14) . .
F18 C18 C17 120.63(14) . .
C19 C18 C17 119.66(14) . .
F19 C19 C18 120.07(14) . .
F19 C19 C20 119.67(15) . .
C18 C19 C20 120.26(14) . .
F20 C20 C21 121.39(14) . .
F20 C20 C19 119.83(14) . .
C21 C20 C19 118.78(14) . .
F21 C21 C20 117.58(13) . .
F21 C21 C16 119.57(13) . .
C20 C21 C16 122.84(13) . .
C27 C22 C23 115.84(13) . .
C27 C22 P1 120.59(10) . .
C23 C22 P1 123.56(11) . .
F23 C23 C24 116.85(13) . .
F23 C23 C22 121.00(13) . .
C24 C23 C22 122.15(13) . .
F24 C24 C25 119.82(13) . .
F24 C24 C23 120.20(14) . .
C25 C24 C23 119.98(13) . .
F25 C25 C24 120.68(13) . .
F25 C25 C26 119.73(14) . .
C24 C25 C26 119.59(13) . .
F26 C26 C27 120.66(13) . .
F26 C26 C25 119.99(13) . .
C27 C26 C25 119.34(13) . .
F27 C27 C26 117.11(13) . .
F27 C27 C22 119.85(12) . .
C26 C27 C22 123.04(13) . .
C2S C1S H1SA 109.5 . .
C2S C1S H1SB 109.5 . .
H1SA C1S H1SB 109.5 . .
C2S C1S H1SC 109.5 . .
H1SA C1S H1SC 109.5 . .
H1SB C1S H1SC 109.5 . .
O1S C2S C1S 121.9(2) . .
O1S C2S C3S 121.2(2) . .
C1S C2S C3S 116.9(2) . .
C2S C3S H3SA 109.5 . .
C2S C3S H3SB 109.5 . .
H3SA C3S H3SB 109.5 . .
C2S C3S H3SC 109.5 . .
H3SA C3S H3SC 109.5 . .
H3SB C3S H3SC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 C14 1.9049(15) .
Re1 C15 1.9185(16) .
Re1 C6 2.2237(14) .
Re1 C7 2.2442(13) .
Re1 C3 2.2933(15) .
Re1 C4 2.3030(16) .
Re1 C5 2.3071(16) .
Re1 C1 2.3080(15) .
Re1 C2 2.3098(15) .
P1 O3 1.4772(11) .
P1 C6 1.7764(14) .
P1 C16 1.8336(14) .
P1 C22 1.8340(15) .
F17 C17 1.3388(17) .
F18 C18 1.3380(17) .
F19 C19 1.3351(17) .
F20 C20 1.3345(18) .
F21 C21 1.3446(16) .
F23 C23 1.3391(17) .
F24 C24 1.3361(16) .
F25 C25 1.3313(17) .
F26 C26 1.3381(17) .
F27 C27 1.3455(15) .
O1 C14 1.1526(19) .
O2 C15 1.1519(19) .
C1 C2 1.416(2) .
C1 C5 1.426(2) .
C1 H1A 1.0000 .
C2 C3 1.436(2) .
C2 H2A 1.0000 .
C3 C4 1.410(3) .
C3 H3A 1.0000 .
C4 C5 1.421(2) .
C4 H4A 1.0000 .
C5 H5A 1.0000 .
C6 C7 1.441(2) .
C6 H6A 1.0000 .
C7 C8 1.4887(19) .
C7 H7A 1.0000 .
C8 C13 1.393(2) .
C8 C9 1.402(2) .
C9 C10 1.391(2) .
C9 H9A 0.9500 .
C10 C11 1.387(3) .
C10 H10A 0.9500 .
C11 C12 1.384(3) .
C11 H11A 0.9500 .
C12 C13 1.396(2) .
C12 H12A 0.9500 .
C13 H13A 0.9500 .
C16 C17 1.3923(19) .
C16 C21 1.394(2) .
C17 C18 1.383(2) .
C18 C19 1.380(2) .
C19 C20 1.384(2) .
C20 C21 1.382(2) .
C22 C27 1.390(2) .
C22 C23 1.3962(19) .
C23 C24 1.385(2) .
C24 C25 1.378(2) .
C25 C26 1.383(2) .
C26 C27 1.381(2) .
O1S C2S 1.207(2) .
C1S C2S 1.492(3) .
C1S H1SA 0.9800 .
C1S H1SB 0.9800 .
C1S H1SC 0.9800 .
C2S C3S 1.496(3) .
C3S H3SA 0.9800 .
C3S H3SB 0.9800 .
C3S H3SC 0.9800 .
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
C5 C1 C2 C3 -0.48(17) . . . .
Re1 C1 C2 C3 62.82(11) . . . .
C5 C1 C2 Re1 -63.30(11) . . . .
C1 C2 C3 C4 0.84(18) . . . .
Re1 C2 C3 C4 64.23(11) . . . .
C1 C2 C3 Re1 -63.39(11) . . . .
C2 C3 C4 C5 -0.88(18) . . . .
Re1 C3 C4 C5 63.31(11) . . . .
C2 C3 C4 Re1 -64.19(11) . . . .
C3 C4 C5 C1 0.59(18) . . . .
Re1 C4 C5 C1 63.61(11) . . . .
C3 C4 C5 Re1 -63.02(11) . . . .
C2 C1 C5 C4 -0.06(17) . . . .
Re1 C1 C5 C4 -63.51(11) . . . .
C2 C1 C5 Re1 63.45(11) . . . .
O3 P1 C6 C7 -29.51(13) . . . .
C16 P1 C6 C7 94.05(12) . . . .
C22 P1 C6 C7 -156.69(11) . . . .
O3 P1 C6 Re1 52.80(9) . . . .
C16 P1 C6 Re1 176.36(7) . . . .
C22 P1 C6 Re1 -74.38(8) . . . .
P1 C6 C7 C8 -133.35(12) . . . .
Re1 C6 C7 C8 118.29(13) . . . .
P1 C6 C7 Re1 108.36(9) . . . .
C6 C7 C8 C13 154.48(14) . . . .
Re1 C7 C8 C13 -118.25(14) . . . .
C6 C7 C8 C9 -23.1(2) . . . .
Re1 C7 C8 C9 64.12(18) . . . .
C13 C8 C9 C10 0.1(2) . . . .
C7 C8 C9 C10 177.77(14) . . . .
C8 C9 C10 C11 -0.1(2) . . . .
C9 C10 C11 C12 -0.1(3) . . . .
C10 C11 C12 C13 0.3(3) . . . .
C9 C8 C13 C12 0.0(2) . . . .
C7 C8 C13 C12 -177.71(15) . . . .
C11 C12 C13 C8 -0.2(3) . . . .
O3 P1 C16 C17 111.40(13) . . . .
C6 P1 C16 C17 -16.88(15) . . . .
C22 P1 C16 C17 -128.34(13) . . . .
O3 P1 C16 C21 -59.79(13) . . . .
C6 P1 C16 C21 171.93(11) . . . .
C22 P1 C16 C21 60.48(13) . . . .
C21 C16 C17 F17 -179.88(13) . . . .
P1 C16 C17 F17 8.8(2) . . . .
C21 C16 C17 C18 1.2(2) . . . .
P1 C16 C17 C18 -170.17(12) . . . .
F17 C17 C18 F18 0.3(2) . . . .
C16 C17 C18 F18 179.34(14) . . . .
F17 C17 C18 C19 -179.69(14) . . . .
C16 C17 C18 C19 -0.7(2) . . . .
F18 C18 C19 F19 -1.4(2) . . . .
C17 C18 C19 F19 178.62(14) . . . .
F18 C18 C19 C20 178.58(14) . . . .
C17 C18 C19 C20 -1.4(2) . . . .
F19 C19 C20 F20 3.3(2) . . . .
C18 C19 C20 F20 -176.73(15) . . . .
F19 C19 C20 C21 -177.12(14) . . . .
C18 C19 C20 C21 2.9(2) . . . .
F20 C20 C21 F21 -3.3(2) . . . .
C19 C20 C21 F21 177.09(14) . . . .
F20 C20 C21 C16 177.17(14) . . . .
C19 C20 C21 C16 -2.4(2) . . . .
C17 C16 C21 F21 -179.09(13) . . . .
P1 C16 C21 F21 -7.13(19) . . . .
C17 C16 C21 C20 0.4(2) . . . .
P1 C16 C21 C20 172.39(12) . . . .
O3 P1 C22 C27 -178.68(11) . . . .
C6 P1 C22 C27 -49.80(13) . . . .
C16 P1 C22 C27 64.95(13) . . . .
O3 P1 C22 C23 0.32(15) . . . .
C6 P1 C22 C23 129.20(13) . . . .
C16 P1 C22 C23 -116.05(13) . . . .
C27 C22 C23 F23 -178.88(13) . . . .
P1 C22 C23 F23 2.1(2) . . . .
C27 C22 C23 C24 0.9(2) . . . .
P1 C22 C23 C24 -178.14(12) . . . .
F23 C23 C24 F24 0.7(2) . . . .
C22 C23 C24 F24 -179.07(14) . . . .
F23 C23 C24 C25 -179.21(14) . . . .
C22 C23 C24 C25 1.0(2) . . . .
F24 C24 C25 F25 -1.1(2) . . . .
C23 C24 C25 F25 178.83(14) . . . .
F24 C24 C25 C26 178.82(14) . . . .
C23 C24 C25 C26 -1.2(2) . . . .
F25 C25 C26 F26 -0.1(2) . . . .
C24 C25 C26 F26 179.93(14) . . . .
F25 C25 C26 C27 179.50(13) . . . .
C24 C25 C26 C27 -0.4(2) . . . .
F26 C26 C27 F27 2.1(2) . . . .
C25 C26 C27 F27 -177.58(13) . . . .
F26 C26 C27 C22 -177.88(13) . . . .
C25 C26 C27 C22 2.5(2) . . . .
C23 C22 C27 F27 177.41(13) . . . .
P1 C22 C27 F27 -3.52(19) . . . .
C23 C22 C27 C26 -2.7(2) . . . .
P1 C22 C27 C26 176.41(12) . . . .
