# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_[3][PF6]
_database_code_depnum_ccdc_archive 'CCDC 2142820'
loop_
_audit_author_name
_audit_author_address
'Olivier Blacque'
;Department of Chemistry, University of Zurich
Switzerland
;
_audit_update_record             
;
2022-01-18 deposited with the CCDC.	2022-05-31 downloaded from the CCDC.
;

_audit_creation_date             2020-11-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H18 N2 O4 Re, F6 P'
_chemical_formula_sum            'C28 H18 F6 N2 O4 P Re'
_chemical_formula_weight         777.61
_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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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                   7.1963(3)
_cell_length_b                   12.2113(5)
_cell_length_c                   14.9263(6)
_cell_angle_alpha                102.971(4)
_cell_angle_beta                 102.419(4)
_cell_angle_gamma                92.903(4)
_cell_volume                     1241.53(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9027
_cell_measurement_temperature    160(1)
_cell_measurement_theta_max      76.4730
_cell_measurement_theta_min      3.0910
_shelx_estimated_absorpt_T_max   0.810
_shelx_estimated_absorpt_T_min   0.474
_exptl_absorpt_coefficient_mu    10.980
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_T_min  0.481
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.080
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             752
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0108
0 1 0 0.0108
-4 1 -1 0.0369
4 -1 1 0.0369
0 0 1 0.0093
0 0 -1 0.0293
3 2 -5 0.0427
-4 -2 5 0.0265

_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02

_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9155
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.319
_diffrn_reflns_theta_min         3.124
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     27.00  95.80   0.80    3.50    --   43.61-125.00 -60.00   86
  2  ω     13.00  41.00   0.80    3.50    --   43.61  79.00-123.41   35
  3  ω      6.00  82.00   0.80    3.50    --   43.61 -99.00 -60.00   95
  4  ω      6.00  82.00   0.80    3.50    --   43.61 -99.00 -30.00   95
  5  ω      6.00  82.00   0.80    3.50    --   43.61 -99.00 120.00   95
  6  ω    -33.00  76.60   0.80    3.50    --   43.61 -19.00   0.00  137
  7  ω     23.00 115.00   0.80    3.50    --   43.61  37.00   0.00  115
  8  ω     38.00 131.60   0.80   12.00    --  111.00 -30.00   0.00  117
  9  ω    104.00 177.60   0.80   12.00    --  111.00 111.00-180.00   92
 10  ω    103.00 177.40   0.80   12.00    --  111.00  77.00 -60.00   93
 11  ω     41.00 133.00   0.80   12.00    --  111.00 -45.00-120.00  115
 12  ω    103.00 177.40   0.80   12.00    --  111.00  77.00-180.00   93
 13  ω     38.00 108.40   0.80   12.00    --  111.00-111.00 120.00   88
 14  ω     38.00 108.40   0.80   12.00    --  111.00-111.00   0.00   88
 15  ω    104.00 177.60   0.80   12.00    --  111.00 111.00  60.00   92
 16  ω     38.00 108.40   0.80   12.00    --  111.00-111.00-180.00   88
 17  ω     40.00 140.00   0.80   12.00    --  111.00 -77.00-150.00  125
 18  ω     38.00 108.40   0.80   12.00    --  111.00-111.00  60.00   88
 19  ω     43.00 136.60   0.80   12.00    --  111.00 -61.00  60.00  117
 20  ω     89.00 177.00   0.80   12.00    --  111.00  45.00   0.00  110
 21  ω     31.00 107.00   0.80   12.00    --  111.00 -94.00 -90.00   95
 22  ω     90.00 178.00   0.80   12.00    --  111.00  30.00 -30.00  110
 23  ω     31.00 107.00   0.80   12.00    --  111.00 -94.00-150.00   95
 24  ω     31.00 107.00   0.80   12.00    --  111.00 -94.00  30.00   95
 25  ω     38.00 108.40   0.80   12.00    --  111.00-111.00  90.00   88
 26  ω    104.00 177.60   0.80   12.00    --  111.00 111.00 -90.00   92
 27  ω     38.00 131.60   0.80   12.00    --  111.00 -30.00 150.00  117
 28  ω     14.00 114.00   0.80    3.50    --   43.61  74.00   8.44  125
 29  ω     18.00 111.60   0.80    3.50    --   43.61  57.00-180.00  117
 30  ω     18.00 111.60   0.80    3.50    --   43.61  57.00  90.00  117
 31  ω     18.00 111.60   0.80    3.50    --   43.61  57.00 -90.00  117
 32  ω     13.00  41.00   0.80    3.50    --   43.61  79.00 -70.44   35
 33  ω     13.00  41.00   0.80    3.50    --   43.61  78.00 175.90   35
 34  ω     90.00 178.00   0.80   12.00    --  111.00  30.00 150.00  110
 35  ω     85.00 169.00   0.80   12.00    --  111.00  61.00  90.00  105
 36  ω     85.00 177.00   0.80   12.00    --  111.00  61.00 -90.00  115
 37  ω     82.00 178.00   0.80   12.00    --  111.00  71.00 168.85  120
 38  ω     85.00 177.00   0.80   12.00    --  111.00  61.00-115.19  115
 39  ω     71.00 177.40   0.80   12.00    --  111.00  15.00  90.00  133
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1154303000
_diffrn_orient_matrix_UB_12      0.0563559000
_diffrn_orient_matrix_UB_13      0.1009795000
_diffrn_orient_matrix_UB_21      0.1859049000
_diffrn_orient_matrix_UB_22      -0.0023543000
_diffrn_orient_matrix_UB_23      -0.0355005000
_diffrn_orient_matrix_UB_31      -0.0263035000
_diffrn_orient_matrix_UB_32      0.1173119000
_diffrn_orient_matrix_UB_33      -0.0200646000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus 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                7820
_reflns_number_total             9155
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_refine_diff_density_max         1.087
_refine_diff_density_min         -1.500
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         9155
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0332
_refine_ls_restrained_S_all      1.049
_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)+(0.0608P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0917
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8240(5)
 0.1760(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C25(H25), C26(H26),
  C27(H27), C28(H28)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
C1 C 0.7196(8) 0.3769(4) 0.7591(4) 0.0240(10) Uani 1 1 d . . . . .
C2 C 0.6637(8) 0.2761(5) 0.6860(4) 0.0277(11) Uani 1 1 d . . . . .
H2 H 0.594799 0.279285 0.624907 0.033 Uiso 1 1 calc R U . . .
C3 C 0.7111(9) 0.1713(5) 0.7048(5) 0.0335(13) Uani 1 1 d . . . . .
H3 H 0.677769 0.104016 0.655751 0.040 Uiso 1 1 calc R U . . .
C4 C 0.8081(9) 0.1666(5) 0.7965(5) 0.0356(14) Uani 1 1 d . . . . .
H4 H 0.839527 0.095946 0.808868 0.043 Uiso 1 1 calc R U . . .
C5 C 0.8592(8) 0.2661(6) 0.8704(5) 0.0342(13) Uani 1 1 d . . . . .
H5 H 0.923312 0.262214 0.932091 0.041 Uiso 1 1 calc R U . . .
C6 C 0.8136(8) 0.3717(5) 0.8514(4) 0.0296(11) Uani 1 1 d . . . . .
H6 H 0.846317 0.438831 0.900571 0.035 Uiso 1 1 calc R U . . .
C7 C 0.6430(8) 0.5803(5) 0.8005(4) 0.0253(10) Uani 1 1 d . . . . .
C8 C 0.6277(8) 0.6707(5) 0.7484(4) 0.0254(10) Uani 1 1 d . . . . .
C9 C 0.6510(8) 0.6261(5) 0.6577(4) 0.0255(11) Uani 1 1 d . . . . .
C10 C 0.6905(8) 0.5074(5) 0.6495(4) 0.0256(11) Uani 1 1 d . . . . .
C11 C 0.5989(8) 0.7825(5) 0.7785(4) 0.0302(12) Uani 1 1 d . . . . .
H11 H 0.586382 0.813302 0.841022 0.036 Uiso 1 1 calc R U . . .
C12 C 0.5890(9) 0.8483(5) 0.7124(5) 0.0353(13) Uani 1 1 d . . . . .
H12 H 0.568708 0.925647 0.730307 0.042 Uiso 1 1 calc R U . . .
C13 C 0.6082(9) 0.8029(5) 0.6204(5) 0.0355(13) Uani 1 1 d . . . . .
H13 H 0.597376 0.849233 0.576625 0.043 Uiso 1 1 calc R U . . .
C14 C 0.6429(9) 0.6913(5) 0.5924(4) 0.0315(12) Uani 1 1 d . . . . .
H14 H 0.660484 0.660678 0.530747 0.038 Uiso 1 1 calc R U . . .
C15 C 0.2731(7) 0.3358(4) 0.8107(4) 0.0216(10) Uani 1 1 d . . . . .
C16 C 0.3764(8) 0.3454(4) 0.9052(4) 0.0248(10) Uani 1 1 d . . . . .
H16 H 0.408858 0.417482 0.948248 0.030 Uiso 1 1 calc R U . . .
C17 C 0.4305(8) 0.2470(5) 0.9349(4) 0.0268(11) Uani 1 1 d . . . . .
H17 H 0.497286 0.253291 0.998352 0.032 Uiso 1 1 calc R U . . .
C18 C 0.3862(8) 0.1392(4) 0.8708(4) 0.0264(11) Uani 1 1 d . . . . .
H18 H 0.423686 0.073480 0.890923 0.032 Uiso 1 1 calc R U . . .
C19 C 0.2862(8) 0.1307(4) 0.7772(4) 0.0284(11) Uani 1 1 d . . . . .
H19 H 0.256868 0.058501 0.734256 0.034 Uiso 1 1 calc R U . . .
C20 C 0.2280(7) 0.2273(4) 0.7453(4) 0.0238(10) Uani 1 1 d . . . . .
H20 H 0.160491 0.220255 0.681806 0.029 Uiso 1 1 calc R U . . .
C21 C 0.1829(7) 0.5355(4) 0.8391(4) 0.0230(10) Uani 1 1 d . . . . .
C22 C 0.1533(7) 0.6175(4) 0.7801(4) 0.0219(10) Uani 1 1 d . . . . .
C23 C 0.1700(8) 0.5662(5) 0.6891(4) 0.0248(10) Uani 1 1 d . . . . .
C24 C 0.2160(8) 0.4492(4) 0.6871(4) 0.0233(10) Uani 1 1 d . . . . .
C25 C 0.1145(7) 0.7313(4) 0.8015(4) 0.0228(10) Uani 1 1 d . . . . .
H25 H 0.101134 0.767485 0.862769 0.027 Uiso 1 1 calc R U . . .
C26 C 0.0966(9) 0.7877(5) 0.7313(4) 0.0296(11) Uani 1 1 d . . . . .
H26 H 0.072619 0.864789 0.744786 0.036 Uiso 1 1 calc R U . . .
C27 C 0.1125(9) 0.7358(5) 0.6405(4) 0.0317(12) Uani 1 1 d . . . . .
H27 H 0.096569 0.777379 0.593103 0.038 Uiso 1 1 calc R U . . .
C28 C 0.1516(8) 0.6232(5) 0.6182(4) 0.0285(11) Uani 1 1 d . . . . .
H28 H 0.165044 0.587433 0.556824 0.034 Uiso 1 1 calc R U . . .
N1 N 0.6820(7) 0.4827(4) 0.7378(3) 0.0238(9) Uani 1 1 d . . . . .
N2 N 0.2202(6) 0.4337(4) 0.7795(3) 0.0229(9) Uani 1 1 d . . . . .
O1 O 0.7284(7) 0.4408(4) 0.5845(3) 0.0356(10) Uani 1 1 d . . . . .
O2 O 0.6243(6) 0.5833(3) 0.8799(3) 0.0322(9) Uani 1 1 d . . . . .
O3 O 0.2498(6) 0.3793(3) 0.6233(3) 0.0308(9) Uani 1 1 d . . . . .
O4 O 0.1786(6) 0.5469(3) 0.9205(3) 0.0276(8) Uani 1 1 d . . . . .
Re1 Re 0.54562(3) 0.25407(2) 0.80831(2) 0.02040(8) Uani 1 1 d . . . . .
F1 F 0.2201(7) 0.0411(5) 0.5453(3) 0.0628(13) Uani 1 1 d . . . . .
F2 F 0.0510(9) -0.1261(3) 0.4672(3) 0.0611(14) Uani 1 1 d . . . . .
F3 F -0.0230(7) -0.0217(3) 0.5995(3) 0.0458(10) Uani 1 1 d . . . . .
P1 P 0.000000 0.000000 0.500000 0.0322(4) Uani 1 2 d S . P . .
F4 F 0.9212(7) 0.8702(3) 0.9828(3) 0.0466(10) Uani 1 1 d . . . . .
F5 F 1.2125(6) 0.9683(4) 1.0290(3) 0.0526(11) Uani 1 1 d . . . . .
F6 F 1.0157(7) 0.9787(3) 0.8926(3) 0.0476(10) Uani 1 1 d . . . . .
P2 P 1.000000 1.000000 1.000000 0.0290(4) Uani 1 2 d S . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.423(8) . ?
C1 C6 1.414(8) . ?
C1 N1 1.424(7) . ?
C1 Re1 2.249(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.414(8) . ?
C2 Re1 2.234(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.412(10) . ?
C3 Re1 2.245(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.416(10) . ?
C4 Re1 2.237(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.421(9) . ?
C5 Re1 2.231(6) . ?
C6 H6 0.9500 . ?
C6 Re1 2.229(6) . ?
C7 C8 1.481(8) . ?
C7 N1 1.421(7) . ?
C7 O2 1.215(7) . ?
C8 C9 1.391(7) . ?
C8 C11 1.380(8) . ?
C9 C10 1.474(8) . ?
C9 C14 1.385(8) . ?
C10 N1 1.429(7) . ?
C10 O1 1.207(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.399(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.400(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.422(7) . ?
C15 C20 1.433(7) . ?
C15 N2 1.418(7) . ?
C15 Re1 2.249(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.415(8) . ?
C16 Re1 2.234(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.418(8) . ?
C17 Re1 2.236(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.406(8) . ?
C18 Re1 2.245(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.418(8) . ?
C19 Re1 2.236(5) . ?
C20 H20 0.9500 . ?
C20 Re1 2.253(5) . ?
C21 C22 1.470(8) . ?
C21 N2 1.432(6) . ?
C21 O4 1.198(7) . ?
C22 C23 1.396(7) . ?
C22 C25 1.410(7) . ?
C23 C24 1.478(8) . ?
C23 C28 1.379(8) . ?
C24 N2 1.427(7) . ?
C24 O3 1.204(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.366(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.393(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.398(8) . ?
C28 H28 0.9500 . ?
F1 P1 1.589(5) . ?
F2 P1 1.594(4) . ?
F3 P1 1.607(4) . ?
F4 P2 1.601(4) . ?
F5 P2 1.590(4) . ?
F6 P2 1.595(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
_geom_angle_publ_flag
C2 C1 N1 119.1(5) . . ?
C2 C1 Re1 70.9(3) . . ?
C6 C1 C2 120.2(5) . . ?
C6 C1 N1 120.6(5) . . ?
C6 C1 Re1 70.8(3) . . ?
N1 C1 Re1 131.8(4) . . ?
C1 C2 H2 120.2 . . ?
C1 C2 Re1 72.0(3) . . ?
C3 C2 C1 119.7(6) . . ?
C3 C2 H2 120.2 . . ?
C3 C2 Re1 72.0(3) . . ?
Re1 C2 H2 127.9 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 Re1 71.2(3) . . ?
C4 C3 C2 119.9(6) . . ?
C4 C3 H3 120.0 . . ?
C4 C3 Re1 71.3(3) . . ?
Re1 C3 H3 130.0 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.7(5) . . ?
C3 C4 Re1 72.0(3) . . ?
C5 C4 H4 119.6 . . ?
C5 C4 Re1 71.3(3) . . ?
Re1 C4 H4 129.6 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.4(6) . . ?
C4 C5 Re1 71.7(3) . . ?
C6 C5 H5 120.3 . . ?
C6 C5 Re1 71.3(3) . . ?
Re1 C5 H5 128.9 . . ?
C1 C6 C5 120.0(5) . . ?
C1 C6 H6 120.0 . . ?
C1 C6 Re1 72.3(3) . . ?
C5 C6 H6 120.0 . . ?
C5 C6 Re1 71.5(3) . . ?
Re1 C6 H6 128.3 . . ?
N1 C7 C8 106.4(4) . . ?
O2 C7 C8 129.3(5) . . ?
O2 C7 N1 124.3(5) . . ?
C9 C8 C7 108.6(5) . . ?
C11 C8 C7 129.7(5) . . ?
C11 C8 C9 121.8(5) . . ?
C8 C9 C10 108.7(5) . . ?
C14 C9 C8 121.6(5) . . ?
C14 C9 C10 129.7(5) . . ?
N1 C10 C9 106.4(4) . . ?
O1 C10 C9 129.7(5) . . ?
O1 C10 N1 123.9(5) . . ?
C8 C11 H11 121.6 . . ?
C8 C11 C12 116.7(5) . . ?
C12 C11 H11 121.6 . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.6(6) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 120.9(6) . . ?
C14 C13 H13 119.5 . . ?
C9 C14 H14 121.3 . . ?
C13 C14 C9 117.4(6) . . ?
C13 C14 H14 121.3 . . ?
C16 C15 C20 120.1(5) . . ?
C16 C15 Re1 70.9(3) . . ?
C20 C15 Re1 71.6(3) . . ?
N2 C15 C16 120.4(4) . . ?
N2 C15 C20 119.5(5) . . ?
N2 C15 Re1 127.9(3) . . ?
C15 C16 H16 120.2 . . ?
C15 C16 Re1 72.1(3) . . ?
C17 C16 C15 119.7(5) . . ?
C17 C16 H16 120.2 . . ?
C17 C16 Re1 71.6(3) . . ?
Re1 C16 H16 128.3 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.7(5) . . ?
C16 C17 Re1 71.5(3) . . ?
C18 C17 H17 119.7 . . ?
C18 C17 Re1 71.9(3) . . ?
Re1 C17 H17 129.5 . . ?
C17 C18 H18 120.4 . . ?
C17 C18 Re1 71.2(3) . . ?
C19 C18 C17 119.2(5) . . ?
C19 C18 H18 120.4 . . ?
C19 C18 Re1 71.4(3) . . ?
Re1 C18 H18 129.3 . . ?
C18 C19 H19 119.2 . . ?
C18 C19 C20 121.6(5) . . ?
C18 C19 Re1 72.1(3) . . ?
C20 C19 H19 119.2 . . ?
C20 C19 Re1 72.3(3) . . ?
Re1 C19 H19 128.9 . . ?
C15 C20 H20 120.7 . . ?
C15 C20 Re1 71.3(3) . . ?
C19 C20 C15 118.7(5) . . ?
C19 C20 H20 120.7 . . ?
C19 C20 Re1 70.9(3) . . ?
Re1 C20 H20 129.5 . . ?
N2 C21 C22 106.0(4) . . ?
O4 C21 C22 129.3(5) . . ?
O4 C21 N2 124.7(5) . . ?
C23 C22 C21 109.1(4) . . ?
C23 C22 C25 119.8(5) . . ?
C25 C22 C21 131.1(5) . . ?
C22 C23 C24 108.5(5) . . ?
C28 C23 C22 122.3(5) . . ?
C28 C23 C24 129.2(5) . . ?
N2 C24 C23 106.1(4) . . ?
O3 C24 C23 128.9(5) . . ?
O3 C24 N2 124.9(5) . . ?
C22 C25 H25 121.0 . . ?
C26 C25 C22 117.9(5) . . ?
C26 C25 H25 121.0 . . ?
C25 C26 H26 119.0 . . ?
C25 C26 C27 122.0(5) . . ?
C27 C26 H26 119.0 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.7(5) . . ?
C28 C27 H27 119.6 . . ?
C23 C28 C27 117.3(5) . . ?
C23 C28 H28 121.4 . . ?
C27 C28 H28 121.4 . . ?
C1 N1 C10 123.5(4) . . ?
C7 N1 C1 126.4(4) . . ?
C7 N1 C10 110.0(4) . . ?
C15 N2 C21 124.5(4) . . ?
C15 N2 C24 125.0(4) . . ?
C24 N2 C21 110.2(4) . . ?
C1 Re1 C15 102.2(2) . . ?
C1 Re1 C20 117.1(2) . . ?
C2 Re1 C1 37.0(2) . . ?
C2 Re1 C3 36.8(2) . . ?
C2 Re1 C4 66.3(2) . . ?
C2 Re1 C15 111.6(2) . . ?
C2 Re1 C16 139.2(2) . . ?
C2 Re1 C17 175.4(2) . . ?
C2 Re1 C18 147.5(2) . . ?
C2 Re1 C19 117.3(2) . . ?
C2 Re1 C20 102.3(2) . . ?
C3 Re1 C1 66.2(2) . . ?
C3 Re1 C15 140.0(2) . . ?
C3 Re1 C20 111.8(2) . . ?
C4 Re1 C1 78.0(2) . . ?
C4 Re1 C3 36.7(2) . . ?
C4 Re1 C15 176.4(2) . . ?
C4 Re1 C18 101.7(2) . . ?
C4 Re1 C20 139.6(2) . . ?
C5 Re1 C1 66.5(2) . . ?
C5 Re1 C2 79.0(2) . . ?
C5 Re1 C3 66.6(3) . . ?
C5 Re1 C4 36.9(3) . . ?
C5 Re1 C15 146.4(2) . . ?
C5 Re1 C16 114.9(2) . . ?
C5 Re1 C17 100.5(2) . . ?
C5 Re1 C18 110.1(2) . . ?
C5 Re1 C19 138.8(2) . . ?
C5 Re1 C20 175.5(2) . . ?
C6 Re1 C1 36.8(2) . . ?
C6 Re1 C2 66.9(2) . . ?
C6 Re1 C3 78.7(2) . . ?
C6 Re1 C4 66.5(2) . . ?
C6 Re1 C5 37.2(2) . . ?
C6 Re1 C15 115.8(2) . . ?
C6 Re1 C16 100.4(2) . . ?
C6 Re1 C17 110.0(2) . . ?
C6 Re1 C18 138.3(2) . . ?
C6 Re1 C19 174.8(2) . . ?
C6 Re1 C20 147.3(2) . . ?
C15 Re1 C20 37.12(18) . . ?
C16 Re1 C1 110.7(2) . . ?
C16 Re1 C3 176.0(2) . . ?
C16 Re1 C4 146.4(2) . . ?
C16 Re1 C15 36.99(19) . . ?
C16 Re1 C17 36.9(2) . . ?
C16 Re1 C18 66.7(2) . . ?
C16 Re1 C19 78.5(2) . . ?
C16 Re1 C20 66.9(2) . . ?
C17 Re1 C1 138.6(2) . . ?
C17 Re1 C3 147.1(2) . . ?
C17 Re1 C4 116.0(2) . . ?
C17 Re1 C15 66.3(2) . . ?
C17 Re1 C18 36.9(2) . . ?
C17 Re1 C20 78.5(2) . . ?
C18 Re1 C1 174.8(2) . . ?
C18 Re1 C3 116.6(2) . . ?
C18 Re1 C15 78.5(2) . . ?
C18 Re1 C20 66.5(2) . . ?
C19 Re1 C1 148.4(2) . . ?
C19 Re1 C3 102.9(2) . . ?
C19 Re1 C4 111.7(2) . . ?
C19 Re1 C15 66.3(2) . . ?
C19 Re1 C17 66.0(2) . . ?
C19 Re1 C18 36.6(2) . . ?
C19 Re1 C20 36.8(2) . . ?
F1 P1 F1 180.0 2_556 . ?
F1 P1 F2 90.1(3) 2_556 2_556 ?
F1 P1 F2 90.1(3) . . ?
F1 P1 F2 89.9(3) 2_556 . ?
F1 P1 F2 89.9(3) . 2_556 ?
F1 P1 F3 89.4(2) 2_556 2_556 ?
F1 P1 F3 90.6(2) 2_556 . ?
F1 P1 F3 89.4(2) . . ?
F1 P1 F3 90.6(2) . 2_556 ?
F2 P1 F2 180.0(3) . 2_556 ?
F2 P1 F3 89.1(2) . 2_556 ?
F2 P1 F3 90.9(2) 2_556 2_556 ?
F2 P1 F3 89.1(2) 2_556 . ?
F2 P1 F3 90.9(2) . . ?
F3 P1 F3 180.0(3) 2_556 . ?
F4 P2 F4 180.0 2_777 . ?
F5 P2 F4 89.6(2) 2_777 2_777 ?
F5 P2 F4 89.6(2) . . ?
F5 P2 F4 90.4(2) . 2_777 ?
F5 P2 F4 90.4(2) 2_777 . ?
F5 P2 F5 180.0 2_777 . ?
F5 P2 F6 89.9(2) 2_777 2_777 ?
F5 P2 F6 90.1(2) 2_777 . ?
F5 P2 F6 89.9(2) . . ?
F5 P2 F6 90.1(2) . 2_777 ?
F6 P2 F4 90.3(2) 2_777 2_777 ?
F6 P2 F4 90.3(2) . . ?
F6 P2 F4 89.7(2) . 2_777 ?
F6 P2 F4 89.7(2) 2_777 . ?
F6 P2 F6 180.0 2_777 . ?

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
_geom_hbond_publ_flag
C4 H4 F6 0.95 2.35 3.234(7) 154.4 1_545 yes
C5 H5 F4 0.95 2.44 3.238(7) 141.0 2_767 yes
C19 H19 F3 0.95 2.50 3.206(7) 131.4 . yes
C20 H20 F2 0.95 2.41 3.297(7) 155.4 2_556 yes
C26 H26 F6 0.95 2.46 3.130(7) 127.7 1_455 yes
C28 H28 O1 0.95 2.36 3.262(7) 159.3 2_666 yes

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
C1 C2 C3 C4 2.0(8) . . . . ?
C1 C2 C3 Re1 56.1(4) . . . . ?
C2 C1 C6 C5 2.5(8) . . . . ?
C2 C1 C6 Re1 -52.9(4) . . . . ?
C2 C1 N1 C7 148.9(5) . . . . ?
C2 C1 N1 C10 -35.2(7) . . . . ?
C2 C3 C4 C5 -0.1(9) . . . . ?
C2 C3 C4 Re1 54.0(5) . . . . ?
C3 C4 C5 C6 -0.6(9) . . . . ?
C3 C4 C5 Re1 54.4(5) . . . . ?
C4 C5 C6 C1 -0.5(8) . . . . ?
C4 C5 C6 Re1 55.3(5) . . . . ?
C6 C1 C2 C3 -3.2(8) . . . . ?
C6 C1 C2 Re1 52.9(4) . . . . ?
C6 C1 N1 C7 -31.9(8) . . . . ?
C6 C1 N1 C10 143.9(5) . . . . ?
C7 C8 C9 C10 -2.4(6) . . . . ?
C7 C8 C9 C14 179.7(5) . . . . ?
C7 C8 C11 C12 -179.5(6) . . . . ?
C8 C7 N1 C1 176.0(5) . . . . ?
C8 C7 N1 C10 -0.4(6) . . . . ?
C8 C9 C10 N1 2.2(6) . . . . ?
C8 C9 C10 O1 -175.9(6) . . . . ?
C8 C9 C14 C13 -0.8(9) . . . . ?
C8 C11 C12 C13 -0.3(9) . . . . ?
C9 C8 C11 C12 1.7(8) . . . . ?
C9 C10 N1 C1 -177.5(4) . . . . ?
C9 C10 N1 C7 -1.1(6) . . . . ?
C10 C9 C14 C13 -178.1(6) . . . . ?
C11 C8 C9 C10 176.6(5) . . . . ?
C11 C8 C9 C14 -1.2(9) . . . . ?
C11 C12 C13 C14 -1.7(10) . . . . ?
C12 C13 C14 C9 2.2(9) . . . . ?
C14 C9 C10 N1 179.8(6) . . . . ?
C14 C9 C10 O1 1.7(11) . . . . ?
C15 C16 C17 C18 1.3(8) . . . . ?
C15 C16 C17 Re1 55.8(4) . . . . ?
C16 C15 C20 C19 0.8(8) . . . . ?
C16 C15 C20 Re1 -53.8(4) . . . . ?
C16 C15 N2 C21 -29.4(7) . . . . ?
C16 C15 N2 C24 143.8(5) . . . . ?
C16 C17 C18 C19 -0.5(8) . . . . ?
C16 C17 C18 Re1 54.3(5) . . . . ?
C17 C18 C19 C20 -0.2(8) . . . . ?
C17 C18 C19 Re1 54.7(4) . . . . ?
C18 C19 C20 C15 0.0(8) . . . . ?
C18 C19 C20 Re1 54.8(5) . . . . ?
C20 C15 C16 C17 -1.4(8) . . . . ?
C20 C15 C16 Re1 54.1(4) . . . . ?
C20 C15 N2 C21 153.0(5) . . . . ?
C20 C15 N2 C24 -33.8(7) . . . . ?
C21 C22 C23 C24 -1.4(6) . . . . ?
C21 C22 C23 C28 -179.1(5) . . . . ?
C21 C22 C25 C26 179.0(5) . . . . ?
C22 C21 N2 C15 174.3(5) . . . . ?
C22 C21 N2 C24 0.3(6) . . . . ?
C22 C23 C24 N2 1.5(6) . . . . ?
C22 C23 C24 O3 -176.4(6) . . . . ?
C22 C23 C28 C27 -0.9(9) . . . . ?
C22 C25 C26 C27 1.1(9) . . . . ?
C23 C22 C25 C26 -0.8(8) . . . . ?
C23 C24 N2 C15 -175.1(5) . . . . ?
C23 C24 N2 C21 -1.1(6) . . . . ?
C24 C23 C28 C27 -178.1(6) . . . . ?
C25 C22 C23 C24 178.4(5) . . . . ?
C25 C22 C23 C28 0.7(8) . . . . ?
C25 C26 C27 C28 -1.3(9) . . . . ?
C26 C27 C28 C23 1.2(9) . . . . ?
C28 C23 C24 N2 179.0(6) . . . . ?
C28 C23 C24 O3 1.1(10) . . . . ?
N1 C1 C2 C3 176.0(5) . . . . ?
N1 C1 C2 Re1 -127.9(5) . . . . ?
N1 C1 C6 C5 -176.7(5) . . . . ?
N1 C1 C6 Re1 127.9(5) . . . . ?
N1 C7 C8 C9 1.8(6) . . . . ?
N1 C7 C8 C11 -177.2(6) . . . . ?
N2 C15 C16 C17 -179.0(5) . . . . ?
N2 C15 C16 Re1 -123.5(5) . . . . ?
N2 C15 C20 C19 178.4(5) . . . . ?
N2 C15 C20 Re1 123.8(5) . . . . ?
N2 C21 C22 C23 0.7(6) . . . . ?
N2 C21 C22 C25 -179.1(5) . . . . ?
O1 C10 N1 C1 0.7(9) . . . . ?
O1 C10 N1 C7 177.2(5) . . . . ?
O2 C7 C8 C9 -177.1(6) . . . . ?
O2 C7 C8 C11 4.0(10) . . . . ?
O2 C7 N1 C1 -5.1(9) . . . . ?
O2 C7 N1 C10 178.5(6) . . . . ?
O3 C24 N2 C15 2.9(9) . . . . ?
O3 C24 N2 C21 176.9(5) . . . . ?
O4 C21 C22 C23 -179.4(6) . . . . ?
O4 C21 C22 C25 0.9(10) . . . . ?
O4 C21 N2 C15 -5.6(8) . . . . ?
O4 C21 N2 C24 -179.7(5) . . . . ?
Re1 C1 C2 C3 -56.1(5) . . . . ?
Re1 C1 C6 C5 55.4(5) . . . . ?
Re1 C1 N1 C7 59.1(8) . . . . ?
Re1 C1 N1 C10 -125.0(5) . . . . ?
Re1 C2 C3 C4 -54.1(5) . . . . ?
Re1 C3 C4 C5 -54.1(5) . . . . ?
Re1 C4 C5 C6 -55.1(5) . . . . ?
Re1 C5 C6 C1 -55.8(5) . . . . ?
Re1 C15 C16 C17 -55.6(4) . . . . ?
Re1 C15 C20 C19 54.6(4) . . . . ?
Re1 C15 N2 C21 -118.0(5) . . . . ?
Re1 C15 N2 C24 55.1(7) . . . . ?
Re1 C16 C17 C18 -54.5(5) . . . . ?
Re1 C17 C18 C19 -54.8(5) . . . . ?
Re1 C18 C19 C20 -54.9(5) . . . . ?
Re1 C19 C20 C15 -54.8(4) . . . . ?

_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 1.715
_oxdiff_exptl_absorpt_empirical_full_min 0.611
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.8240(5) 14732 10589 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.1760(5) 14755 10589 nmt -1.0010 0.0001 -0.0002 0.3478 0.9995 0.4024 0.0001
0.0021 -1.0014

_twin_special_details            
;
Component 2 rotated by 179.9916° 
around [-0.00 1.00 0.00] (reciprocal) or [0.17 0.97 0.20] (direct)
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_[5][PF6]CH3CN
_database_code_depnum_ccdc_archive 'CCDC 2142821'
loop_
_audit_author_name
_audit_author_address
'Olivier Blacque'
;Department of Chemistry, University of Zurich
Switzerland
;
_audit_update_record             
;
2022-01-18 deposited with the CCDC.	2022-05-31 downloaded from the CCDC.
;

_audit_creation_date             2021-05-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H16 N2 Re, F6 P, C2 H3 N'
_chemical_formula_sum            'C22 H19 F6 N3 P Re'
_chemical_formula_weight         656.57
_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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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      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                   7.61700(10)
_cell_length_b                   31.5018(3)
_cell_length_c                   8.58250(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.1320(10)
_cell_angle_gamma                90
_cell_volume                     2043.43(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18067
_cell_measurement_temperature    160(1)
_cell_measurement_theta_max      76.3780
_cell_measurement_theta_min      2.7790
_shelx_estimated_absorpt_T_max   0.696
_shelx_estimated_absorpt_T_min   0.111
_exptl_absorpt_coefficient_mu    13.032
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_correction_T_min  0.129
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.134
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1264
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0131
0 1 0 0.0131
-2 3 5 0.1151
5 1 -1 0.1057
-3 -3 -4 0.0574
3 3 4 0.0742
0 -3 -5 0.0949

_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03

_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0114
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            22813
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.501
_diffrn_reflns_theta_min         2.805
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -80.00  36.00   0.80    1.50    --  -42.61  19.00-180.00  145
  2  ω      6.00  82.00   0.80    1.50    --   42.61 -99.00 120.00   95
  3  ω     27.00  97.40   0.80    1.50    --   42.61-125.00-120.00   88
  4  ω    -30.00  64.40   0.80    1.50    --   42.61 -37.00 -90.00  118
  5  ω     40.00 134.40   0.80    6.00    --  111.00 -45.00  60.00  118
  6  ω     36.00 108.00   0.80    6.00    --  111.00-111.00  90.00   90
  7  ω    103.00 177.40   0.80    6.00    --  111.00  77.00  30.00   93
  8  ω     36.00 108.00   0.80    6.00    --  111.00-111.00 -90.00   90
  9  ω     36.00 108.00   0.80    6.00    --  111.00-111.00 -30.00   90
 10  ω     83.00 177.40   0.80    6.00    --  111.00  61.00-150.00  118
 11  ω     30.00 106.00   0.80    6.00    --  111.00 -94.00   0.00   95
 12  ω     87.00 177.40   0.80    6.00    --  111.00  45.00-180.00  113
 13  ω     36.00 108.00   0.80    6.00    --  111.00-111.00 150.00   90
 14  ω     30.00 106.00   0.80    6.00    --  111.00 -94.00 -30.00   95
 15  ω    104.00 177.60   0.80    6.00    --  111.00 111.00 150.00   92
 16  ω   -113.00 -17.00   0.80    1.50    --  -42.61 -57.00  30.00  120
 17  ω     16.00 112.00   0.80    1.50    --   42.61  57.00 -30.00  120
 18  ω     16.00 112.00   0.80    1.50    --   42.61  57.00-150.00  120
 19  ω     87.00 177.40   0.80    6.00    --  111.00  45.00 -90.00  113
 20  ω     66.00 178.00   0.80    6.00    --  111.00  15.00   0.00  140
 21  ω     87.00 132.60   0.80    6.00    --  111.00  45.00  60.00   57
 22  ω     87.00 177.40   0.80    6.00    --  111.00  30.00 120.00  113
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0640100000
_diffrn_orient_matrix_UB_12      -0.0462962000
_diffrn_orient_matrix_UB_13      -0.0056624000
_diffrn_orient_matrix_UB_21      0.1418073000
_diffrn_orient_matrix_UB_22      0.0136926000
_diffrn_orient_matrix_UB_23      -0.1030669000
_diffrn_orient_matrix_UB_31      0.1317234000
_diffrn_orient_matrix_UB_32      0.0077450000
_diffrn_orient_matrix_UB_33      0.1485764000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus 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                4166
_reflns_number_total             4195

_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 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4195
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0186
_refine_ls_R_factor_gt           0.0185
_refine_ls_restrained_S_all      1.183
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0172P)²+3.2769P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0454
_refine_ls_wR_factor_ref         0.0455
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C15(H15), C16(H16), C17(H17), C18(H18)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
C1 C 0.1025(3) 0.36343(8) 0.6540(3) 0.0180(5) Uani 1 1 d . . . . .
C2 C 0.0091(3) 0.34226(8) 0.5223(3) 0.0202(5) Uani 1 1 d . . . . .
H2 H -0.056699 0.358175 0.441086 0.024 Uiso 1 1 calc R U . . .
C3 C 0.0147(3) 0.29725(8) 0.5128(3) 0.0213(5) Uani 1 1 d . . . . .
H3 H -0.046003 0.283071 0.424365 0.026 Uiso 1 1 calc R U . . .
C4 C 0.1104(3) 0.27365(8) 0.6346(3) 0.0221(5) Uani 1 1 d . . . . .
H4 H 0.117801 0.243650 0.626068 0.027 Uiso 1 1 calc R U . . .
C5 C 0.1953(4) 0.29442(8) 0.7694(3) 0.0220(5) Uani 1 1 d . . . . .
H5 H 0.255904 0.278206 0.852621 0.026 Uiso 1 1 calc R U . . .
C6 C 0.1905(3) 0.33933(8) 0.7812(3) 0.0206(5) Uani 1 1 d . . . . .
H6 H 0.245303 0.353202 0.872833 0.025 Uiso 1 1 calc R U . . .
C7 C 0.4321(3) 0.38251(8) 0.5048(3) 0.0199(5) Uani 1 1 d . . . . .
C8 C 0.3660(4) 0.36333(8) 0.3591(3) 0.0218(5) Uani 1 1 d . . . . .
H8 H 0.292408 0.379213 0.282849 0.026 Uiso 1 1 calc R U . . .
C9 C 0.4093(4) 0.32058(9) 0.3269(3) 0.0245(6) Uani 1 1 d . . . . .
H9 H 0.364193 0.308165 0.229163 0.029 Uiso 1 1 calc R U . . .
C10 C 0.5185(3) 0.29643(9) 0.4383(3) 0.0240(5) Uani 1 1 d . . . . .
H10 H 0.545097 0.267732 0.416578 0.029 Uiso 1 1 calc R U . . .
C11 C 0.5881(3) 0.31517(9) 0.5826(3) 0.0226(5) Uani 1 1 d . . . . .
H11 H 0.662809 0.299165 0.657766 0.027 Uiso 1 1 calc R U . . .
C12 C 0.5462(3) 0.35801(8) 0.6152(3) 0.0208(5) Uani 1 1 d . . . . .
H12 H 0.594809 0.370529 0.711692 0.025 Uiso 1 1 calc R U . . .
C13 C 0.2471(3) 0.43345(8) 0.6060(3) 0.0185(5) Uani 1 1 d . . . . .
C14 C 0.2019(3) 0.47758(8) 0.6440(3) 0.0207(5) Uani 1 1 d . . . . .
C15 C 0.2900(4) 0.51508(8) 0.6179(3) 0.0251(6) Uani 1 1 d . . . . .
H15 H 0.394221 0.514930 0.567566 0.030 Uiso 1 1 calc R U . . .
C16 C 0.2204(4) 0.55288(9) 0.6681(3) 0.0268(6) Uani 1 1 d . . . . .
H16 H 0.278411 0.578955 0.652470 0.032 Uiso 1 1 calc R U . . .
C17 C 0.0674(4) 0.55292(9) 0.7407(3) 0.0270(6) Uani 1 1 d . . . . .
H17 H 0.022016 0.579071 0.773677 0.032 Uiso 1 1 calc R U . . .
C18 C -0.0205(4) 0.51540(9) 0.7660(3) 0.0261(6) Uani 1 1 d . . . . .
H18 H -0.125197 0.515530 0.815630 0.031 Uiso 1 1 calc R U . . .
C19 C 0.0494(4) 0.47757(8) 0.7165(3) 0.0221(5) Uani 1 1 d . . . . .
C20 C -0.0149(3) 0.43299(8) 0.7311(3) 0.0233(5) Uani 1 1 d . . . . .
H20A H -0.013615 0.424723 0.842532 0.028 Uiso 1 1 calc R U . . .
H20B H -0.135920 0.429329 0.675822 0.028 Uiso 1 1 calc R U . . .
C21 C 0.4403(4) 0.43776(10) 0.9920(4) 0.0323(6) Uani 1 1 d . . . . .
C22 C 0.6010(4) 0.45164(11) 0.9321(4) 0.0383(7) Uani 1 1 d . . . . .
H22A H 0.574492 0.458578 0.820349 0.058 Uiso 1 1 calc R U . . .
H22B H 0.689192 0.428865 0.945555 0.058 Uiso 1 1 calc R U . . .
H22C H 0.647675 0.476855 0.990015 0.058 Uiso 1 1 calc R U . . .
F1 F 0.5819(2) 0.32039(6) 0.9828(2) 0.0341(4) Uani 1 1 d . . . . .
F2 F 0.8117(3) 0.36247(6) 0.9380(2) 0.0365(4) Uani 1 1 d . . . . .
F3 F 0.7367(3) 0.35551(6) 1.1845(2) 0.0363(4) Uani 1 1 d . . . . .
F4 F 0.9913(2) 0.32672(6) 1.1234(2) 0.0349(4) Uani 1 1 d . . . . .
F5 F 0.7611(2) 0.28409(5) 1.1661(2) 0.0323(4) Uani 1 1 d . . . . .
F6 F 0.8351(2) 0.29118(6) 0.9207(2) 0.0341(4) Uani 1 1 d . . . . .
N1 N 0.1151(3) 0.40839(7) 0.6550(3) 0.0206(4) Uani 1 1 d . . . . .
N2 N 0.3866(3) 0.42425(7) 0.5410(3) 0.0210(4) Uani 1 1 d . . . . .
N3 N 0.3127(4) 0.42681(10) 1.0361(4) 0.0422(7) Uani 1 1 d . . . . .
P1 P 0.78591(9) 0.32339(2) 1.05278(8) 0.01967(14) Uani 1 1 d . . . . .
Re1 Re 0.29166(2) 0.32398(2) 0.55611(2) 0.01517(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.424(4) . ?
C1 C6 1.427(4) . ?
C1 N1 1.419(3) . ?
C1 Re1 2.151(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.421(4) . ?
C2 Re1 2.212(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.410(4) . ?
C3 Re1 2.259(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.414(4) . ?
C4 Re1 2.260(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.419(4) . ?
C5 Re1 2.256(2) . ?
C6 H6 0.9500 . ?
C6 Re1 2.220(2) . ?
C7 C8 1.423(4) . ?
C7 C12 1.430(4) . ?
C7 N2 1.404(3) . ?
C7 Re1 2.203(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.422(4) . ?
C8 Re1 2.225(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.410(4) . ?
C9 Re1 2.264(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.415(4) . ?
C10 Re1 2.279(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.422(4) . ?
C11 Re1 2.258(2) . ?
C12 H12 0.9500 . ?
C12 Re1 2.218(2) . ?
C13 C14 1.478(3) . ?
C13 N1 1.384(3) . ?
C13 N2 1.292(3) . ?
C14 C15 1.390(4) . ?
C14 C19 1.384(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(4) . ?
C19 C20 1.498(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 N1 1.473(3) . ?
C21 C22 1.452(5) . ?
C21 N3 1.140(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
F1 P1 1.5974(18) . ?
F2 P1 1.6041(18) . ?
F3 P1 1.5961(18) . ?
F4 P1 1.6095(18) . ?
F5 P1 1.6000(17) . ?
F6 P1 1.5999(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 119.9(2) . . ?
C2 C1 Re1 73.28(14) . . ?
C6 C1 Re1 73.60(14) . . ?
N1 C1 C2 120.0(2) . . ?
N1 C1 C6 120.1(2) . . ?
N1 C1 Re1 122.05(16) . . ?
C1 C2 H2 120.1 . . ?
C1 C2 Re1 68.65(13) . . ?
C3 C2 C1 119.8(2) . . ?
C3 C2 H2 120.1 . . ?
C3 C2 Re1 73.28(14) . . ?
Re1 C2 H2 130.5 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 Re1 69.67(13) . . ?
C4 C3 C2 120.0(2) . . ?
C4 C3 H3 120.0 . . ?
C4 C3 Re1 71.86(14) . . ?
Re1 C3 H3 131.2 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.3(2) . . ?
C3 C4 Re1 71.79(14) . . ?
C5 C4 H4 119.9 . . ?
C5 C4 Re1 71.62(14) . . ?
Re1 C4 H4 129.1 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(2) . . ?
C4 C5 Re1 71.89(14) . . ?
C6 C5 H5 119.8 . . ?
C6 C5 Re1 70.13(14) . . ?
Re1 C5 H5 130.9 . . ?
C1 C6 H6 120.3 . . ?
C1 C6 Re1 68.33(14) . . ?
C5 C6 C1 119.3(2) . . ?
C5 C6 H6 120.3 . . ?
C5 C6 Re1 72.91(14) . . ?
Re1 C6 H6 131.0 . . ?
C8 C7 C12 118.2(2) . . ?
C8 C7 Re1 72.10(14) . . ?
C12 C7 Re1 71.71(14) . . ?
N2 C7 C8 121.5(2) . . ?
N2 C7 C12 120.3(2) . . ?
N2 C7 Re1 126.88(17) . . ?
C7 C8 H8 119.7 . . ?
C7 C8 Re1 70.41(14) . . ?
C9 C8 C7 120.5(2) . . ?
C9 C8 H8 119.7 . . ?
C9 C8 Re1 73.00(15) . . ?
Re1 C8 H8 129.3 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 Re1 70.08(14) . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9 119.7 . . ?
C10 C9 Re1 72.52(15) . . ?
Re1 C9 H9 130.4 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.6(2) . . ?
C9 C10 Re1 71.32(15) . . ?
C11 C10 H10 120.2 . . ?
C11 C10 Re1 71.04(14) . . ?
Re1 C10 H10 129.9 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 119.9(2) . . ?
C10 C11 Re1 72.63(14) . . ?
C12 C11 H11 120.0 . . ?
C12 C11 Re1 69.96(14) . . ?
Re1 C11 H11 129.8 . . ?
C7 C12 H12 119.5 . . ?
C7 C12 Re1 70.56(14) . . ?
C11 C12 C7 121.0(2) . . ?
C11 C12 H12 119.5 . . ?
C11 C12 Re1 73.01(14) . . ?
Re1 C12 H12 129.4 . . ?
N1 C13 C14 105.8(2) . . ?
N2 C13 C14 122.2(2) . . ?
N2 C13 N1 132.1(2) . . ?
C15 C14 C13 129.3(2) . . ?
C19 C14 C13 109.3(2) . . ?
C19 C14 C15 121.4(2) . . ?
C14 C15 H15 121.1 . . ?
C14 C15 C16 117.8(3) . . ?
C16 C15 H15 121.1 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 119.4 . . ?
C16 C17 C18 121.1(3) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 121.0 . . ?
C17 C18 C19 118.1(3) . . ?
C19 C18 H18 121.0 . . ?
C14 C19 C18 120.7(2) . . ?
C14 C19 C20 109.8(2) . . ?
C18 C19 C20 129.5(2) . . ?
C19 C20 H20A 111.3 . . ?
C19 C20 H20B 111.3 . . ?
H20A C20 H20B 109.2 . . ?
N1 C20 C19 102.2(2) . . ?
N1 C20 H20A 111.3 . . ?
N1 C20 H20B 111.3 . . ?
N3 C21 C22 178.7(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C1 N1 C20 118.6(2) . . ?
C13 N1 C1 128.2(2) . . ?
C13 N1 C20 112.8(2) . . ?
C13 N2 C7 123.0(2) . . ?
F1 P1 F2 90.11(10) . . ?
F1 P1 F4 179.65(10) . . ?
F1 P1 F5 90.02(10) . . ?
F1 P1 F6 89.92(10) . . ?
F2 P1 F4 89.64(10) . . ?
F3 P1 F1 90.06(10) . . ?
F3 P1 F2 90.32(11) . . ?
F3 P1 F4 89.70(10) . . ?
F3 P1 F5 90.24(10) . . ?
F3 P1 F6 179.98(14) . . ?
F5 P1 F2 179.43(11) . . ?
F5 P1 F4 90.24(10) . . ?
F6 P1 F2 89.68(11) . . ?
F6 P1 F4 90.32(10) . . ?
F6 P1 F5 89.76(10) . . ?
C1 Re1 C2 38.06(10) . . ?
C1 Re1 C3 67.82(9) . . ?
C1 Re1 C4 79.93(9) . . ?
C1 Re1 C5 67.69(9) . . ?
C1 Re1 C6 38.07(10) . . ?
C1 Re1 C7 87.70(9) . . ?
C1 Re1 C8 102.76(10) . . ?
C1 Re1 C9 136.34(10) . . ?
C1 Re1 C10 167.10(9) . . ?
C1 Re1 C11 137.87(10) . . ?
C1 Re1 C12 103.92(10) . . ?
C2 Re1 C3 37.05(9) . . ?
C2 Re1 C4 66.49(9) . . ?
C2 Re1 C5 78.72(10) . . ?
C2 Re1 C6 67.68(10) . . ?
C2 Re1 C8 95.21(10) . . ?
C2 Re1 C9 112.47(11) . . ?
C2 Re1 C10 145.06(10) . . ?
C2 Re1 C11 171.75(9) . . ?
C2 Re1 C12 135.47(10) . . ?
C3 Re1 C4 36.35(10) . . ?
C3 Re1 C9 107.56(10) . . ?
C3 Re1 C10 121.93(10) . . ?
C4 Re1 C9 123.26(10) . . ?
C4 Re1 C10 112.95(9) . . ?
C5 Re1 C3 65.69(10) . . ?
C5 Re1 C4 36.49(10) . . ?
C5 Re1 C9 152.81(10) . . ?
C5 Re1 C10 122.94(10) . . ?
C5 Re1 C11 106.83(10) . . ?
C6 Re1 C3 78.84(10) . . ?
C6 Re1 C4 66.57(10) . . ?
C6 Re1 C5 36.95(9) . . ?
C6 Re1 C8 133.50(10) . . ?
C6 Re1 C9 169.84(10) . . ?
C6 Re1 C10 146.42(10) . . ?
C6 Re1 C11 112.94(10) . . ?
C7 Re1 C2 104.16(9) . . ?
C7 Re1 C3 138.22(10) . . ?
C7 Re1 C4 167.58(9) . . ?
C7 Re1 C5 136.26(10) . . ?
C7 Re1 C6 102.78(10) . . ?
C7 Re1 C8 37.48(10) . . ?
C7 Re1 C9 67.14(10) . . ?
C7 Re1 C10 79.43(10) . . ?
C7 Re1 C11 67.60(10) . . ?
C7 Re1 C12 37.73(10) . . ?
C8 Re1 C3 113.78(10) . . ?
C8 Re1 C4 147.13(10) . . ?
C8 Re1 C5 170.17(10) . . ?
C8 Re1 C9 36.92(10) . . ?
C8 Re1 C10 66.21(10) . . ?
C8 Re1 C11 78.43(10) . . ?
C9 Re1 C10 36.16(11) . . ?
C11 Re1 C3 150.74(10) . . ?
C11 Re1 C4 121.61(10) . . ?
C11 Re1 C9 65.36(11) . . ?
C11 Re1 C10 36.34(10) . . ?
C12 Re1 C3 171.73(10) . . ?
C12 Re1 C4 145.09(10) . . ?
C12 Re1 C5 112.17(10) . . ?
C12 Re1 C6 94.82(10) . . ?
C12 Re1 C8 66.85(10) . . ?
C12 Re1 C9 78.02(10) . . ?
C12 Re1 C10 66.19(10) . . ?
C12 Re1 C11 37.03(10) . . ?

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
_geom_hbond_publ_flag
C3 H3 F6 0.95 2.51 3.160(3) 126.0 4_465 yes
C4 H4 F4 0.95 2.42 3.287(3) 152.4 4_465 yes
C12 H12 F2 0.95 2.40 3.224(3) 144.6 . yes
C16 H16 F3 0.95 2.50 3.151(3) 125.4 3_667 yes
C20 H20A F2 0.99 2.56 3.227(3) 124.6 1_455 yes
C22 H22B F2 0.98 2.29 3.233(4) 160.0 . yes

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
C1 C2 C3 C4 0.9(4) . . . . ?
C1 C2 C3 Re1 -52.4(2) . . . . ?
C2 C1 C6 C5 4.8(4) . . . . ?
C2 C1 C6 Re1 59.0(2) . . . . ?
C2 C1 N1 C13 -92.3(3) . . . . ?
C2 C1 N1 C20 94.7(3) . . . . ?
C2 C3 C4 C5 2.5(4) . . . . ?
C2 C3 C4 Re1 -52.3(2) . . . . ?
C3 C4 C5 C6 -2.2(4) . . . . ?
C3 C4 C5 Re1 -54.9(2) . . . . ?
C4 C5 C6 C1 -1.4(4) . . . . ?
C4 C5 C6 Re1 -53.4(2) . . . . ?
C6 C1 C2 C3 -4.6(4) . . . . ?
C6 C1 C2 Re1 -59.1(2) . . . . ?
C6 C1 N1 C13 84.6(3) . . . . ?
C6 C1 N1 C20 -88.4(3) . . . . ?
C7 C8 C9 C10 -0.1(4) . . . . ?
C7 C8 C9 Re1 54.0(2) . . . . ?
C8 C7 C12 C11 -2.0(4) . . . . ?
C8 C7 C12 Re1 -57.0(2) . . . . ?
C8 C7 N2 C13 87.6(3) . . . . ?
C8 C9 C10 C11 -1.1(4) . . . . ?
C8 C9 C10 Re1 53.0(2) . . . . ?
C9 C10 C11 C12 0.7(4) . . . . ?
C9 C10 C11 Re1 54.2(2) . . . . ?
C10 C11 C12 C7 0.9(4) . . . . ?
C10 C11 C12 Re1 54.8(2) . . . . ?
C12 C7 C8 C9 1.6(4) . . . . ?
C12 C7 C8 Re1 56.8(2) . . . . ?
C12 C7 N2 C13 -92.0(3) . . . . ?
C13 C14 C15 C16 -178.9(3) . . . . ?
C13 C14 C19 C18 179.3(2) . . . . ?
C13 C14 C19 C20 0.2(3) . . . . ?
C14 C13 N1 C1 -175.8(2) . . . . ?
C14 C13 N1 C20 -2.4(3) . . . . ?
C14 C13 N2 C7 179.7(2) . . . . ?
C14 C15 C16 C17 -0.4(4) . . . . ?
C14 C19 C20 N1 -1.6(3) . . . . ?
C15 C14 C19 C18 -0.1(4) . . . . ?
C15 C14 C19 C20 -179.2(3) . . . . ?
C15 C16 C17 C18 0.2(5) . . . . ?
C16 C17 C18 C19 0.0(4) . . . . ?
C17 C18 C19 C14 -0.1(4) . . . . ?
C17 C18 C19 C20 178.7(3) . . . . ?
C18 C19 C20 N1 179.5(3) . . . . ?
C19 C14 C15 C16 0.4(4) . . . . ?
C19 C20 N1 C1 176.5(2) . . . . ?
C19 C20 N1 C13 2.5(3) . . . . ?
N1 C1 C2 C3 172.3(2) . . . . ?
N1 C1 C2 Re1 117.8(2) . . . . ?
N1 C1 C6 C5 -172.1(2) . . . . ?
N1 C1 C6 Re1 -118.0(2) . . . . ?
N1 C13 C14 C15 -179.4(3) . . . . ?
N1 C13 C14 C19 1.3(3) . . . . ?
N1 C13 N2 C7 0.3(5) . . . . ?
N2 C7 C8 C9 -178.0(2) . . . . ?
N2 C7 C8 Re1 -122.8(2) . . . . ?
N2 C7 C12 C11 177.6(2) . . . . ?
N2 C7 C12 Re1 122.6(2) . . . . ?
N2 C13 C14 C15 1.1(5) . . . . ?
N2 C13 C14 C19 -178.2(3) . . . . ?
N2 C13 N1 C1 3.7(5) . . . . ?
N2 C13 N1 C20 177.0(3) . . . . ?
Re1 C1 C2 C3 54.5(2) . . . . ?
Re1 C1 C6 C5 -54.2(2) . . . . ?
Re1 C1 N1 C13 -4.1(4) . . . . ?
Re1 C1 N1 C20 -177.08(18) . . . . ?
Re1 C2 C3 C4 53.3(2) . . . . ?
Re1 C3 C4 C5 54.8(2) . . . . ?
Re1 C4 C5 C6 52.6(2) . . . . ?
Re1 C5 C6 C1 52.0(2) . . . . ?
Re1 C7 C8 C9 -55.2(2) . . . . ?
Re1 C7 C12 C11 55.0(2) . . . . ?
Re1 C7 N2 C13 -2.9(4) . . . . ?
Re1 C8 C9 C10 -54.1(2) . . . . ?
Re1 C9 C10 C11 -54.1(2) . . . . ?
Re1 C10 C11 C12 -53.5(2) . . . . ?
Re1 C11 C12 C7 -53.9(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_[6a][TFA]2H2O
_database_code_depnum_ccdc_archive 'CCDC 2142823'
loop_
_audit_author_name
_audit_author_address
'Olivier Blacque'
;Department of Chemistry, University of Zurich
Switzerland
;
_audit_update_record             
;
2022-01-18 deposited with the CCDC.	2022-05-31 downloaded from the CCDC.
;

_audit_creation_date             2022-01-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H32 N4 Re2, 2(C2 F3 O2), H2 O'
_chemical_formula_sum            'C44 H34 F6 N4 O5 Re2'
_chemical_formula_weight         1185.15
_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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.3233(1)
_cell_length_b                   16.7762(1)
_cell_length_c                   15.1091(1)
_cell_angle_alpha                90
_cell_angle_beta                 101.278(1)
_cell_angle_gamma                90
_cell_volume                     3809.05(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32336
_cell_measurement_temperature    160(1)
_cell_measurement_theta_max      78.9
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   0.423
_shelx_estimated_absorpt_T_min   0.264
_exptl_absorpt_coefficient_mu    12.977
_exptl_absorpt_correction_T_max  0.517
_exptl_absorpt_correction_T_min  0.252
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.067
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2280
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 0 0.0431
-5 -2 0 0.0234
1 -1 0 0.0532
-1 1 0 0.0485
0 0 1 0.0539
0 1 -5 0.0686
-3 -5 0 0.0412
5 -2 5 0.0589
5 -5 -1 0.0571
2 -2 -5 0.0712
-5 -2 -1 0.0240

_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08

_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0090
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            39299
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.495
_diffrn_reflns_theta_min         3.949
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -125.00 -38.00   0.50    0.46    --  -51.79 -53.00   0.00  174
  2  ω    -66.00  22.00   0.50    0.46    --  -51.79  53.00 144.00  176
  3  ω    -22.00  66.00   0.50    0.46    --   51.79 -53.00   0.00  176
  4  ω     38.00 126.00   0.50    0.46    --   51.79  53.00 144.00  176
  5  ω   -100.00 -12.00   0.50    1.59    --  -86.25  53.00 144.00  176
  6  ω   -160.00 -72.00   0.50    1.59    --  -86.25 -53.00   0.00  176
  7  ω     94.00 178.00   0.50    1.59    --  107.75  53.00 144.00  168
  8  ω     34.00 122.00   0.50    1.59    --  107.75 -53.00   0.00  176
  9  ω   -124.00 -37.00   0.50    0.46    --  -51.79 -57.00-150.00  174
 10  ω   -125.00 -29.00   0.50    0.46    --  -51.79 -77.00 -90.00  192
 11  ω   -126.00 -73.00   0.50    0.46    --  -51.79-125.00  90.00  106
 12  ω   -126.00 -73.00   0.50    0.46    --  -51.79-125.00 150.00  106
 13  ω   -128.00 -40.00   0.50    0.46    --  -51.79 -37.00 -60.00  176
 14  ω     80.00 106.00   0.50    0.46    --   51.79  57.00 -60.00   52
 15  ω   -104.00 -74.00   0.50    1.59    --  -86.25 -45.00 -90.00   60
 16  ω   -156.00 -68.00   0.50    1.59    --  -86.25 -67.00-122.57  176
 17  ω    -95.00 -70.00   0.50    1.59    --  -86.25 -62.00-102.42   50
 18  ω   -120.00 -83.00   0.50    1.59    --  -86.25 -94.00 120.00   74
 19  ω     92.00 145.00   0.50    1.59    --  107.75  61.00 -90.00  106
 20  ω     35.00 109.00   0.50    1.59    --  107.75 -15.00 120.00  148
 21  ω     86.00 111.00   0.50    1.59    --  107.75  77.00-150.00   50
 22  ω     35.00  68.00   0.50    1.59    --  107.75 -45.00 -30.00   66
 23  ω     86.00 175.00   0.50    1.59    --  107.75  77.00 -90.00  178
 24  ω     76.00 106.00   0.50    1.59    --  107.75 -94.00 120.00   60
 25  ω     39.00  76.00   0.50    1.59    --  107.75 -45.00 150.00   74
 26  ω    101.00 177.00   0.50    1.59    --  107.75  45.00-150.00  152
 27  ω     95.00 178.00   0.50    1.59    --  107.75  45.00  90.00  166
 28  ω     34.00  60.00   0.50    1.59    --  107.75 -94.00 120.00   52
 29  ω     32.00 104.00   0.50    1.59    --  107.75 -94.00-150.00  144
 30  ω    107.00 177.00   0.50    1.59    --  107.75  61.00-180.00  140
 31  ω    132.00 174.00   0.50    1.59    --  107.75  15.00 -60.00   84
 32  ω     70.00  96.00   0.50    1.59    --  107.75 -45.00 -30.00   52
 33  ω     90.00 178.00   0.50    1.59    --  107.75  77.00-120.00  176
 34  ω     32.00  69.00   0.50    1.59    --  107.75 -30.00 150.00   74
 35  ω     73.00 106.00   0.50    1.59    --  107.75 -30.00 150.00   66
 36  ω    149.00 176.00   0.50    1.59    --  107.75  61.00 -60.00   54
 37  ω    153.00 178.00   0.50    1.59    --  107.75  61.00  30.00   50
 38  ω     94.00 123.00   0.50    1.59    --  107.75  61.00 -60.00   58
 39  ω     92.00 145.00   0.50    1.59    --  107.75  61.00  30.00  106
 40  ω     95.00 177.00   0.50    1.59    --  107.75  45.00  60.00  164
 41  ω     96.00 145.00   0.50    1.59    --  107.75  45.00-120.00   98
 42  ω     92.00 135.00   0.50    1.59    --  107.75  61.00 150.00   86
 43  ω    144.00 169.00   0.50    1.59    --  107.75  61.00 150.00   50
 44  ω     32.00 111.00   0.50    1.59    --  107.75 -45.00  30.00  158
 45  ω    139.00 165.00   0.50    1.59    --  107.75  30.00 120.00   52
 46  ω     92.00 119.00   0.50    1.59    --  107.75  66.00-122.66   54
 47  ω    128.00 176.00   0.50    1.59    --  107.75  77.00-150.00   96
 48  ω     44.00  96.00   0.50    1.59    --  107.75 -94.00-120.00  104
 49  ω     97.00 124.00   0.50    1.59    --  107.75  15.00   0.00   54
 50  ω    147.00 177.00   0.50    1.59    --  107.75  15.00  60.00   60
 51  ω    132.00 177.00   0.50    1.59    --  107.75 111.00  60.00   90
 52  ω    104.00 130.00   0.50    1.59    --  107.75 111.00  60.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0163621000
_diffrn_orient_matrix_UB_12      -0.0176860000
_diffrn_orient_matrix_UB_13      0.1020030000
_diffrn_orient_matrix_UB_21      0.0768027000
_diffrn_orient_matrix_UB_22      -0.0565684000
_diffrn_orient_matrix_UB_23      -0.0098195000
_diffrn_orient_matrix_UB_31      0.0659412000
_diffrn_orient_matrix_UB_32      0.0700850000
_diffrn_orient_matrix_UB_33      0.0176619000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3868
_reflns_number_total             3889
_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 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_refine_diff_density_max         1.892
_refine_diff_density_min         -1.633
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         3889
_refine_ls_number_restraints     474
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0429P)²+28.6503P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0910
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C22B-O1B
 2.3 with sigma of 0.01
 C22B-O2B
 2.3 with sigma of 0.01
 C22A-C21A \\sim C21B-C22B
 with sigma of 0.005
 F1B-C22B \\sim F2B-C22B \\sim F3B-C22B \\sim F1A-C22A \\sim F3A-C22A \\sim
F2A-C22A
 with sigma of 0.005
 O1A-C21A \\sim O2A-C21A \\sim O1B-C21B \\sim O2B-C21B
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
F1A \\sim F2A \\sim F3A \\sim O1A \\sim O2A \\sim C21A \\sim C22A \\sim F1B
\\sim F2B \\sim F3B \\sim O1B \\sim O2B \\sim C21B \\sim C22B: within 3A with
sigma of 0.05 and sigma for terminal atoms of 0.01 within 3A
4. Others
 Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(O1B)=Sof(O2B)=Sof(C21B)=Sof(C22B)=1-FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(O1A)=Sof(O2A)=Sof(C21A)=Sof(C22A)=FVAR(1)
 Fixed Sof: O1(0.5) H1A(0.5) H1B(0.5)
5.a Free rotating group:
 O1(H1A,H1B)
5.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.500000 0.38616(2) 0.750000 0.03756(10) Uani 1 2 d S T P . .
Re2 Re 0.500000 0.76901(2) 0.750000 0.04868(12) Uani 1 2 d S T P . .
N1 N 0.5782(3) 0.4819(2) 0.5897(3) 0.0407(9) Uani 1 1 d . . . . .
N2 N 0.5332(3) 0.6100(3) 0.6238(3) 0.0496(10) Uani 1 1 d . . . . .
C1 C 0.5092(4) 0.4369(3) 0.6129(3) 0.0403(10) Uani 1 1 d . . . . .
C2 C 0.5172(4) 0.3516(3) 0.6123(3) 0.0472(12) Uani 1 1 d . . . . .
H2 H 0.567873 0.327632 0.595839 0.057 Uiso 1 1 calc R U . . .
C3 C 0.4497(4) 0.3028(3) 0.6362(4) 0.0525(13) Uani 1 1 d . . . . .
H3 H 0.454530 0.246389 0.633755 0.063 Uiso 1 1 calc R U . . .
C4 C 0.3754(4) 0.3378(4) 0.6638(4) 0.0523(13) Uani 1 1 d . . . . .
H4 H 0.330774 0.305175 0.680741 0.063 Uiso 1 1 calc R U . . .
C5 C 0.3682(4) 0.4217(3) 0.6659(4) 0.0465(12) Uani 1 1 d . . . . .
H5 H 0.318111 0.445348 0.683968 0.056 Uiso 1 1 calc R U . . .
C6 C 0.4344(3) 0.4707(3) 0.6414(3) 0.0416(10) Uani 1 1 d . . . . .
H6 H 0.428825 0.526980 0.643969 0.050 Uiso 1 1 calc R U . . .
C7 C 0.6566(4) 0.4409(3) 0.5694(4) 0.0470(11) Uani 1 1 d . . . . .
H7A H 0.641227 0.409989 0.512712 0.056 Uiso 1 1 calc R U . . .
H7B H 0.683098 0.404645 0.619127 0.056 Uiso 1 1 calc R U . . .
C8 C 0.7179(4) 0.5075(3) 0.5602(3) 0.0479(12) Uani 1 1 d . . . . .
C9 C 0.7997(4) 0.5040(4) 0.5349(4) 0.0591(14) Uani 1 1 d . . . . .
H9 H 0.825807 0.454405 0.524309 0.071 Uiso 1 1 calc R U . . .
C10 C 0.8419(5) 0.5753(4) 0.5257(5) 0.0671(18) Uani 1 1 d . . . . .
H10 H 0.898206 0.574656 0.508165 0.081 Uiso 1 1 calc R U . . .
C11 C 0.8046(4) 0.6475(4) 0.5412(4) 0.0646(17) Uani 1 1 d . . . . .
H11 H 0.834928 0.695537 0.533012 0.078 Uiso 1 1 calc R U . . .
C12 C 0.7230(4) 0.6511(4) 0.5687(4) 0.0563(14) Uani 1 1 d . . . . .
H12 H 0.697368 0.700645 0.580496 0.068 Uiso 1 1 calc R U . . .
C13 C 0.6808(4) 0.5795(3) 0.5782(3) 0.0446(11) Uani 1 1 d . . . . .
C14 C 0.5926(4) 0.5632(3) 0.6015(3) 0.0429(11) Uani 1 1 d . . . . .
C15 C 0.5564(4) 0.6891(3) 0.6492(4) 0.0492(12) Uani 1 1 d . . . . .
C16 C 0.6221(4) 0.7052(4) 0.7269(4) 0.0545(13) Uani 1 1 d . . . . .
H16 H 0.651361 0.662388 0.761705 0.065 Uiso 1 1 calc R U . . .
C17 C 0.6445(5) 0.7853(4) 0.7532(5) 0.0635(16) Uani 1 1 d . . . . .
H17 H 0.690241 0.795496 0.804133 0.076 Uiso 1 1 calc R U . . .
C18 C 0.6001(5) 0.8485(4) 0.7048(5) 0.0703(19) Uani 1 1 d . . . . .
H18 H 0.617284 0.901777 0.720797 0.084 Uiso 1 1 calc R U . . .
C19 C 0.5284(5) 0.8331(4) 0.6309(5) 0.0682(18) Uani 1 1 d . . . . .
H19 H 0.495856 0.876146 0.599574 0.082 Uiso 1 1 calc R U . . .
C20 C 0.5059(5) 0.7531(4) 0.6043(4) 0.0561(14) Uani 1 1 d . . . . .
H20 H 0.457073 0.742713 0.556417 0.067 Uiso 1 1 calc R U . . .
F1A F 0.9576(7) 0.5374(7) 0.8104(9) 0.113(2) Uani 0.509(6) 1 d D U P A 1
F2A F 0.9192(8) 0.6539(8) 0.7823(9) 0.1043(19) Uani 0.509(6) 1 d D U P A 1
F3A F 0.9440(7) 0.6263(7) 0.9073(8) 0.1020(19) Uani 0.509(6) 1 d D U P A 1
O1A O 0.7865(8) 0.5087(7) 0.7714(9) 0.094(2) Uani 0.509(6) 1 d D U P A 1
O2A O 0.7679(9) 0.6090(8) 0.8611(11) 0.1000(19) Uani 0.509(6) 1 d D U P A 1
C21A C 0.8045(14) 0.5665(13) 0.8169(19) 0.100(2) Uani 0.509(6) 1 d D U P A 1
C22A C 0.8998(10) 0.5915(7) 0.8309(8) 0.099(2) Uani 0.509(6) 1 d D U P A 1
F1B F 0.8222(9) 0.5587(8) 0.8007(11) 0.1038(19) Uani 0.491(6) 1 d D U P A 2
F2B F 0.9329(9) 0.5833(7) 0.8974(10) 0.1084(19) Uani 0.491(6) 1 d D U P A 2
F3B F 0.8761(8) 0.6671(8) 0.7723(9) 0.1016(19) Uani 0.491(6) 1 d D U P A 2
O1B O 0.7331(8) 0.6260(9) 0.8938(11) 0.105(2) Uani 0.491(6) 1 d D U P A 2
O2B O 0.8221(12) 0.7231(9) 0.9272(12) 0.107(2) Uani 0.491(6) 1 d D U P A 2
C21B C 0.7995(10) 0.6619(9) 0.8898(14) 0.102(2) Uani 0.491(6) 1 d D U P A 2
C22B C 0.8654(8) 0.6219(7) 0.8432(8) 0.100(2) Uani 0.491(6) 1 d D U P A 2
O1 O 0.8119(11) 0.7563(8) 0.9512(13) 0.106(5) Uani 0.5 1 d G . P B 1
H1A H 0.809637 0.704877 0.958207 0.159 Uiso 0.5 1 d G U P B 1
H1B H 0.778394 0.775485 0.986373 0.159 Uiso 0.5 1 d G U P B 1


_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 C1 2.270(5) 2_656 ?
Re1 C1 2.270(5) . ?
Re1 C2 2.224(5) 2_656 ?
Re1 C2 2.224(5) . ?
Re1 C3 2.233(5) 2_656 ?
Re1 C3 2.233(5) . ?
Re1 C4 2.242(5) 2_656 ?
Re1 C4 2.242(5) . ?
Re1 C5 2.247(5) . ?
Re1 C5 2.247(5) 2_656 ?
Re1 C6 2.252(5) . ?
Re1 C6 2.252(5) 2_656 ?
Re2 C15 2.319(5) 2_656 ?
Re2 C15 2.319(5) . ?
Re2 C16 2.241(6) 2_656 ?
Re2 C16 2.241(6) . ?
Re2 C17 2.223(7) 2_656 ?
Re2 C17 2.223(7) . ?
Re2 C18 2.237(6) . ?
Re2 C18 2.237(6) 2_656 ?
Re2 C19 2.211(6) . ?
Re2 C19 2.211(6) 2_656 ?
Re2 C20 2.237(6) 2_656 ?
Re2 C20 2.237(6) . ?
N1 C1 1.397(7) . ?
N1 C7 1.467(6) . ?
N1 C14 1.388(7) . ?
N2 C14 1.295(7) . ?
N2 C15 1.408(7) . ?
C1 C2 1.438(7) . ?
C1 C6 1.419(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.419(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.414(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.412(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.411(7) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.483(8) . ?
C8 C9 1.381(8) . ?
C8 C13 1.384(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.394(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(8) . ?
C13 C14 1.488(8) . ?
C15 C16 1.414(8) . ?
C15 C20 1.417(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.423(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.428(11) . ?
C19 H19 0.9500 . ?
C19 C20 1.423(9) . ?
C20 H20 0.9500 . ?
F1A C22A 1.346(7) . ?
F2A C22A 1.345(7) . ?
F3A C22A 1.351(7) . ?
O1A C21A 1.189(11) . ?
O2A C21A 1.190(11) . ?
C21A C22A 1.50(2) . ?
F1B C22B 1.344(7) . ?
F2B C22B 1.352(7) . ?
F3B C22B 1.349(7) . ?
O1B C21B 1.194(11) . ?
O2B C21B 1.191(11) . ?
C21B C22B 1.50(2) . ?
O1 H1A 0.8700 . ?
O1 H1B 0.8700 . ?

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
C1 Re1 C1 135.9(3) . 2_656 ?
C2 Re1 C1 172.5(2) . 2_656 ?
C2 Re1 C1 37.30(19) . . ?
C2 Re1 C1 172.49(19) 2_656 . ?
C2 Re1 C1 37.30(19) 2_656 2_656 ?
C2 Re1 C2 149.7(3) . 2_656 ?
C2 Re1 C3 37.1(2) . . ?
C2 Re1 C3 37.1(2) 2_656 2_656 ?
C2 Re1 C3 118.0(2) . 2_656 ?
C2 Re1 C3 118.0(2) 2_656 . ?
C2 Re1 C4 66.7(2) . . ?
C2 Re1 C4 66.7(2) 2_656 2_656 ?
C2 Re1 C4 101.9(2) . 2_656 ?
C2 Re1 C4 101.9(2) 2_656 . ?
C2 Re1 C5 78.3(2) . . ?
C2 Re1 C5 78.3(2) 2_656 2_656 ?
C2 Re1 C5 109.9(2) . 2_656 ?
C2 Re1 C5 109.9(2) 2_656 . ?
C2 Re1 C6 136.77(19) 2_656 . ?
C2 Re1 C6 66.4(2) 2_656 2_656 ?
C2 Re1 C6 66.4(2) . . ?
C2 Re1 C6 136.77(19) . 2_656 ?
C3 Re1 C1 66.8(2) 2_656 2_656 ?
C3 Re1 C1 149.8(2) . 2_656 ?
C3 Re1 C1 149.8(2) 2_656 . ?
C3 Re1 C1 66.8(2) . . ?
C3 Re1 C3 102.4(3) . 2_656 ?
C3 Re1 C4 36.8(2) 2_656 2_656 ?
C3 Re1 C4 110.3(2) . 2_656 ?
C3 Re1 C4 110.3(2) 2_656 . ?
C3 Re1 C4 36.8(2) . . ?
C3 Re1 C5 137.6(2) 2_656 . ?
C3 Re1 C5 66.1(2) . . ?
C3 Re1 C5 66.0(2) 2_656 2_656 ?
C3 Re1 C5 137.6(2) . 2_656 ?
C3 Re1 C6 78.2(2) . . ?
C3 Re1 C6 173.3(2) 2_656 . ?
C3 Re1 C6 78.2(2) 2_656 2_656 ?
C3 Re1 C6 173.3(2) . 2_656 ?
C4 Re1 C1 78.7(2) . . ?
C4 Re1 C1 78.7(2) 2_656 2_656 ?
C4 Re1 C1 117.9(2) 2_656 . ?
C4 Re1 C1 117.9(2) . 2_656 ?
C4 Re1 C4 137.6(3) 2_656 . ?
C4 Re1 C5 173.7(2) . 2_656 ?
C4 Re1 C5 36.7(2) 2_656 2_656 ?
C4 Re1 C5 36.7(2) . . ?
C4 Re1 C5 173.7(2) 2_656 . ?
C4 Re1 C6 149.3(2) . 2_656 ?
C4 Re1 C6 66.2(2) . . ?
C4 Re1 C6 149.3(2) 2_656 . ?
C4 Re1 C6 66.2(2) 2_656 2_656 ?
C5 Re1 C1 66.03(19) . . ?
C5 Re1 C1 101.96(19) . 2_656 ?
C5 Re1 C1 66.03(19) 2_656 2_656 ?
C5 Re1 C1 101.96(19) 2_656 . ?
C5 Re1 C5 149.2(3) 2_656 . ?
C5 Re1 C6 36.55(19) . . ?
C5 Re1 C6 117.99(19) . 2_656 ?
C5 Re1 C6 36.55(19) 2_656 2_656 ?
C5 Re1 C6 118.00(19) 2_656 . ?
C6 Re1 C1 36.58(18) 2_656 2_656 ?
C6 Re1 C1 109.30(18) . 2_656 ?
C6 Re1 C1 109.30(18) 2_656 . ?
C6 Re1 C1 36.58(18) . . ?
C6 Re1 C6 101.9(3) . 2_656 ?
C15 Re2 C15 109.4(3) 2_656 . ?
C16 Re2 C15 36.1(2) . . ?
C16 Re2 C15 104.8(2) 2_656 . ?
C16 Re2 C15 36.1(2) 2_656 2_656 ?
C16 Re2 C15 104.8(2) . 2_656 ?
C16 Re2 C16 123.0(3) 2_656 . ?
C17 Re2 C15 65.6(2) 2_656 2_656 ?
C17 Re2 C15 123.7(2) 2_656 . ?
C17 Re2 C15 65.6(2) . . ?
C17 Re2 C15 123.7(2) . 2_656 ?
C17 Re2 C16 156.0(2) . 2_656 ?
C17 Re2 C16 37.2(2) 2_656 2_656 ?
C17 Re2 C16 156.0(2) 2_656 . ?
C17 Re2 C16 37.2(2) . . ?
C17 Re2 C17 165.9(3) . 2_656 ?
C17 Re2 C18 36.3(3) 2_656 2_656 ?
C17 Re2 C18 131.3(3) 2_656 . ?
C17 Re2 C18 36.3(3) . . ?
C17 Re2 C18 131.3(3) . 2_656 ?
C17 Re2 C20 78.7(3) 2_656 2_656 ?
C17 Re2 C20 103.0(3) . 2_656 ?
C17 Re2 C20 103.0(3) 2_656 . ?
C17 Re2 C20 78.7(3) . . ?
C18 Re2 C15 155.6(3) 2_656 . ?
C18 Re2 C15 77.2(2) . . ?
C18 Re2 C15 155.6(3) . 2_656 ?
C18 Re2 C15 77.2(2) 2_656 2_656 ?
C18 Re2 C16 66.0(2) . . ?
C18 Re2 C16 167.2(3) . 2_656 ?
C18 Re2 C16 167.2(3) 2_656 . ?
C18 Re2 C16 66.0(2) 2_656 2_656 ?
C18 Re2 C18 106.8(4) . 2_656 ?
C19 Re2 C15 65.7(2) 2_656 2_656 ?
C19 Re2 C15 65.7(2) . . ?
C19 Re2 C15 166.8(3) . 2_656 ?
C19 Re2 C15 166.8(3) 2_656 . ?
C19 Re2 C16 78.6(2) . . ?
C19 Re2 C16 78.6(3) 2_656 2_656 ?
C19 Re2 C16 131.5(3) . 2_656 ?
C19 Re2 C16 131.5(3) 2_656 . ?
C19 Re2 C17 66.7(3) . . ?
C19 Re2 C17 66.7(3) 2_656 2_656 ?
C19 Re2 C17 106.1(3) . 2_656 ?
C19 Re2 C17 106.1(3) 2_656 . ?
C19 Re2 C18 102.4(2) 2_656 . ?
C19 Re2 C18 37.4(3) . . ?
C19 Re2 C18 102.4(2) . 2_656 ?
C19 Re2 C18 37.4(3) 2_656 2_656 ?
C19 Re2 C19 121.8(3) 2_656 . ?
C19 Re2 C20 37.3(2) . . ?
C19 Re2 C20 155.6(3) 2_656 . ?
C19 Re2 C20 155.6(3) . 2_656 ?
C19 Re2 C20 37.3(2) 2_656 2_656 ?
C20 Re2 C15 132.0(2) 2_656 . ?
C20 Re2 C15 36.2(2) . . ?
C20 Re2 C15 36.2(2) 2_656 2_656 ?
C20 Re2 C15 132.0(2) . 2_656 ?
C20 Re2 C16 66.0(2) 2_656 2_656 ?
C20 Re2 C16 107.0(2) 2_656 . ?
C20 Re2 C16 66.0(2) . . ?
C20 Re2 C16 107.0(2) . 2_656 ?
C20 Re2 C18 66.9(3) . . ?
C20 Re2 C18 66.9(3) 2_656 2_656 ?
C20 Re2 C18 122.2(3) . 2_656 ?
C20 Re2 C18 122.2(3) 2_656 . ?
C20 Re2 C20 166.3(3) 2_656 . ?
C1 N1 C7 119.3(4) . . ?
C14 N1 C1 127.4(4) . . ?
C14 N1 C7 111.8(4) . . ?
C14 N2 C15 119.4(5) . . ?
N1 C1 Re1 128.0(3) . . ?
N1 C1 C2 117.8(5) . . ?
N1 C1 C6 123.8(5) . . ?
C2 C1 Re1 69.6(3) . . ?
C6 C1 Re1 71.0(3) . . ?
C6 C1 C2 118.2(5) . . ?
Re1 C2 H2 127.4 . . ?
C1 C2 Re1 73.1(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 Re1 71.8(3) . . ?
C3 C2 C1 120.4(5) . . ?
C3 C2 H2 119.8 . . ?
Re1 C3 H3 129.5 . . ?
C2 C3 Re1 71.1(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 Re1 71.9(3) . . ?
C4 C3 C2 120.2(5) . . ?
C4 C3 H3 119.9 . . ?
Re1 C4 H4 128.9 . . ?
C3 C4 Re1 71.2(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 Re1 71.9(3) . . ?
C5 C4 C3 119.5(5) . . ?
C5 C4 H4 120.3 . . ?
Re1 C5 H5 129.4 . . ?
C4 C5 Re1 71.5(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 Re1 71.9(3) . . ?
C6 C5 C4 120.7(5) . . ?
C6 C5 H5 119.7 . . ?
Re1 C6 H6 128.8 . . ?
C1 C6 Re1 72.4(3) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 Re1 71.5(3) . . ?
C5 C6 C1 120.9(5) . . ?
C5 C6 H6 119.6 . . ?
N1 C7 H7A 111.1 . . ?
N1 C7 H7B 111.1 . . ?
N1 C7 C8 103.1(4) . . ?
H7A C7 H7B 109.1 . . ?
C8 C7 H7A 111.1 . . ?
C8 C7 H7B 111.1 . . ?
C9 C8 C7 128.3(5) . . ?
C9 C8 C13 121.4(6) . . ?
C13 C8 C7 110.3(5) . . ?
C8 C9 H9 121.3 . . ?
C8 C9 C10 117.4(6) . . ?
C10 C9 H9 121.3 . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.7(6) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.0(6) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 121.4 . . ?
C13 C12 C11 117.2(6) . . ?
C13 C12 H12 121.4 . . ?
C8 C13 C12 121.3(6) . . ?
C8 C13 C14 108.3(5) . . ?
C12 C13 C14 130.3(5) . . ?
N1 C14 C13 106.2(4) . . ?
N2 C14 N1 121.9(5) . . ?
N2 C14 C13 131.9(5) . . ?
N2 C15 Re2 128.1(4) . . ?
N2 C15 C16 120.5(5) . . ?
N2 C15 C20 119.9(5) . . ?
C16 C15 Re2 68.9(3) . . ?
C16 C15 C20 119.0(5) . . ?
C20 C15 Re2 68.8(3) . . ?
Re2 C16 H16 126.4 . . ?
C15 C16 Re2 75.0(3) . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.4(6) . . ?
C17 C16 Re2 70.7(4) . . ?
C17 C16 H16 119.8 . . ?
Re2 C17 H17 127.8 . . ?
C16 C17 Re2 72.1(4) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 Re2 72.4(4) . . ?
C18 C17 C16 120.5(7) . . ?
C18 C17 H17 119.8 . . ?
Re2 C18 H18 131.0 . . ?
C17 C18 Re2 71.3(4) . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.8(6) . . ?
C19 C18 Re2 70.3(4) . . ?
C19 C18 H18 120.1 . . ?
Re2 C19 H19 127.4 . . ?
C18 C19 Re2 72.3(4) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 Re2 72.3(3) . . ?
C20 C19 C18 119.9(6) . . ?
C20 C19 H19 120.1 . . ?
Re2 C20 H20 126.4 . . ?
C15 C20 Re2 75.1(3) . . ?
C15 C20 C19 120.0(6) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 Re2 70.4(3) . . ?
C19 C20 H20 120.0 . . ?
O1A C21A O2A 137(2) . . ?
O1A C21A C22A 114.9(13) . . ?
O2A C21A C22A 107.8(14) . . ?
F1A C22A F3A 104.2(13) . . ?
F1A C22A C21A 116.5(12) . . ?
F2A C22A F1A 100.0(12) . . ?
F2A C22A F3A 90.3(11) . . ?
F2A C22A C21A 117.1(16) . . ?
F3A C22A C21A 123.7(13) . . ?
O1B C21B C22B 117.2(12) . . ?
O2B C21B O1B 126(2) . . ?
O2B C21B C22B 116.8(12) . . ?
F1B C22B F2B 99.1(12) . . ?
F1B C22B F3B 100.9(12) . . ?
F1B C22B C21B 105.3(10) . . ?
F2B C22B C21B 115.9(13) . . ?
F3B C22B F2B 123.6(12) . . ?
F3B C22B C21B 108.6(12) . . ?
H1A O1 H1B 104.5 . . ?

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
Re1 C1 C2 C3 56.1(4) . . . . ?
Re1 C1 C6 C5 -54.8(4) . . . . ?
Re1 C2 C3 C4 54.6(5) . . . . ?
Re1 C3 C4 C5 55.3(5) . . . . ?
Re1 C4 C5 C6 54.6(4) . . . . ?
Re1 C5 C6 C1 55.2(4) . . . . ?
Re2 C15 C16 C17 -56.4(5) . . . . ?
Re2 C15 C20 C19 56.3(5) . . . . ?
Re2 C16 C17 C18 -56.1(6) . . . . ?
Re2 C17 C18 C19 -52.9(6) . . . . ?
Re2 C18 C19 C20 -56.5(5) . . . . ?
Re2 C19 C20 C15 -58.5(5) . . . . ?
N1 C1 C2 Re1 123.2(4) . . . . ?
N1 C1 C2 C3 179.3(5) . . . . ?
N1 C1 C6 Re1 -123.6(5) . . . . ?
N1 C1 C6 C5 -178.4(4) . . . . ?
N1 C7 C8 C9 -175.1(5) . . . . ?
N1 C7 C8 C13 3.0(6) . . . . ?
N2 C15 C16 Re2 -122.8(5) . . . . ?
N2 C15 C16 C17 -179.1(5) . . . . ?
N2 C15 C20 Re2 122.7(5) . . . . ?
N2 C15 C20 C19 179.0(5) . . . . ?
C1 N1 C7 C8 -173.0(4) . . . . ?
C1 N1 C14 N2 -11.2(8) . . . . ?
C1 N1 C14 C13 172.2(4) . . . . ?
C1 C2 C3 Re1 -56.7(4) . . . . ?
C1 C2 C3 C4 -2.1(8) . . . . ?
C2 C1 C6 Re1 52.9(4) . . . . ?
C2 C1 C6 C5 -1.9(7) . . . . ?
C2 C3 C4 Re1 -54.2(5) . . . . ?
C2 C3 C4 C5 1.0(8) . . . . ?
C3 C4 C5 Re1 -55.0(5) . . . . ?
C3 C4 C5 C6 -0.4(8) . . . . ?
C4 C5 C6 Re1 -54.4(4) . . . . ?
C4 C5 C6 C1 0.9(7) . . . . ?
C6 C1 C2 Re1 -53.6(4) . . . . ?
C6 C1 C2 C3 2.5(7) . . . . ?
C7 N1 C1 Re1 82.7(5) . . . . ?
C7 N1 C1 C2 -2.3(6) . . . . ?
C7 N1 C1 C6 174.2(4) . . . . ?
C7 N1 C14 N2 -177.0(5) . . . . ?
C7 N1 C14 C13 6.4(5) . . . . ?
C7 C8 C9 C10 176.0(6) . . . . ?
C7 C8 C13 C12 -176.1(5) . . . . ?
C7 C8 C13 C14 0.7(6) . . . . ?
C8 C9 C10 C11 0.2(10) . . . . ?
C8 C13 C14 N1 -4.3(6) . . . . ?
C8 C13 C14 N2 179.5(6) . . . . ?
C9 C8 C13 C12 2.1(9) . . . . ?
C9 C8 C13 C14 178.9(5) . . . . ?
C9 C10 C11 C12 1.3(11) . . . . ?
C10 C11 C12 C13 -1.1(9) . . . . ?
C11 C12 C13 C8 -0.6(8) . . . . ?
C11 C12 C13 C14 -176.6(5) . . . . ?
C12 C13 C14 N1 172.0(5) . . . . ?
C12 C13 C14 N2 -4.1(10) . . . . ?
C13 C8 C9 C10 -1.9(9) . . . . ?
C14 N1 C1 Re1 -82.2(6) . . . . ?
C14 N1 C1 C2 -167.2(5) . . . . ?
C14 N1 C1 C6 9.4(8) . . . . ?
C14 N1 C7 C8 -5.9(5) . . . . ?
C14 N2 C15 Re2 -149.3(4) . . . . ?
C14 N2 C15 C16 -63.2(7) . . . . ?
C14 N2 C15 C20 125.3(6) . . . . ?
C15 N2 C14 N1 169.6(5) . . . . ?
C15 N2 C14 C13 -14.7(9) . . . . ?
C15 C16 C17 Re2 58.4(5) . . . . ?
C15 C16 C17 C18 2.3(9) . . . . ?
C16 C15 C20 Re2 -48.9(5) . . . . ?
C16 C15 C20 C19 7.3(8) . . . . ?
C16 C17 C18 Re2 56.0(6) . . . . ?
C16 C17 C18 C19 3.1(10) . . . . ?
C17 C18 C19 Re2 53.3(6) . . . . ?
C17 C18 C19 C20 -3.2(10) . . . . ?
C18 C19 C20 Re2 56.5(5) . . . . ?
C18 C19 C20 C15 -2.0(9) . . . . ?
C20 C15 C16 Re2 48.9(5) . . . . ?
C20 C15 C16 C17 -7.5(8) . . . . ?
O1A C21A C22A F1A -16(3) . . . . ?
O1A C21A C22A F2A 103(3) . . . . ?
O1A C21A C22A F3A -147(2) . . . . ?
O2A C21A C22A F1A 160(2) . . . . ?
O2A C21A C22A F2A -82(3) . . . . ?
O2A C21A C22A F3A 28(3) . . . . ?
O1B C21B C22B F1B 12(2) . . . . ?
O1B C21B C22B F2B -96(2) . . . . ?
O1B C21B C22B F3B 119.6(19) . . . . ?
O2B C21B C22B F1B -175(2) . . . . ?
O2B C21B C22B F2B 76(2) . . . . ?
O2B C21B C22B F3B -68(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_[6b][TFA]2(H2O)2
_database_code_depnum_ccdc_archive 'CCDC 2142822'
loop_
_audit_author_name
_audit_author_address
'Olivier Blacque'
;Department of Chemistry, University of Zurich
Switzerland
;
_audit_update_record             
;
2022-01-18 deposited with the CCDC.	2022-05-31 downloaded from the CCDC.
;

_audit_creation_date             2021-11-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H32 N4 Re2, 2(C2 F3 O2), 2(H2 O)'
_chemical_formula_sum            'C44 H36 F6 N4 O6 Re2'
_chemical_formula_weight         1203.17
_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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
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      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                   20.9702(2)
_cell_length_b                   11.4817(1)
_cell_length_c                   16.7301(1)
_cell_angle_alpha                90
_cell_angle_beta                 101.432(1)
_cell_angle_gamma                90
_cell_volume                     3948.25(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29602
_cell_measurement_temperature    160(1)
_cell_measurement_theta_max      79.0020
_cell_measurement_theta_min      2.6730
_shelx_estimated_absorpt_T_max   0.787
_shelx_estimated_absorpt_T_min   0.398
_exptl_absorpt_coefficient_mu    12.551
_exptl_absorpt_correction_T_max  0.782
_exptl_absorpt_correction_T_min  0.502
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.024
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2320
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -1 1 0.0111
-5 1 -1 0.0111
-3 5 4 0.0202
3 -5 -4 0.0202
-5 3 5 0.0247
1 0 0 0.0183
-2 1 5 0.0291
0 -2 5 0.0391
0 2 -5 0.0327
5 2 -1 0.0249
-5 -2 1 0.0445
0 -5 -1 0.0261

_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02

_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41009
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.472
_diffrn_reflns_theta_min         4.302
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00 -28.00   0.50    1.41    --  -52.02 156.00 178.00  160
  2  ω   -128.00 -76.00   0.50    1.41    --  -52.02-119.00 -62.00  104
  3  ω    -84.00  -8.00   0.50    1.41    --  -52.02 119.00  22.00  152
  4  ω   -126.00 -51.00   0.50    1.41    --  -52.02-156.00 142.00  150
  5  ω     60.00  85.00   0.50    1.41    --   52.02-156.00 142.00   50
  6  ω     39.00  64.00   0.50    1.41    --   52.02-119.00 -62.00   50
  7  ω   -107.00 -31.00   0.50    3.00    --  -86.25 156.00 178.00  152
  8  ω     74.00 128.00   0.50    3.00    --  107.75 156.00 178.00  108
  9  ω     58.00  98.00   0.50    3.00    --  107.75-119.00 -62.00   80
 10  ω     92.00 117.00   0.50    3.00    --  107.75-156.00 142.00   50
 11  ω   -124.00 -75.00   0.50    1.41    --  -52.02-125.00 120.00   98
 12  ω    -98.00 -72.00   0.50    1.41    --  -52.02 -54.00-177.59   52
 13  ω   -125.00 -30.00   0.50    1.41    --  -52.02 -77.00-120.00  190
 14  ω   -126.00 -74.00   0.50    1.41    --  -52.02-125.00  60.00  104
 15  ω     32.00  99.00   0.50    3.00    --  107.75 -94.00 -30.00  134
 16  ω     41.00 106.00   0.50    3.00    --  107.75 -94.00  60.00  130
 17  ω     59.00 117.00   0.50    3.00    --  107.75 -45.00 -90.00  116
 18  ω     32.00 102.00   0.50    3.00    --  107.75-111.00 -60.00  140
 19  ω     93.00 177.00   0.50    3.00    --  107.75  61.00  90.00  168
 20  ω     43.00  77.00   0.50    3.00    --  107.75-111.00  30.00   68
 21  ω     82.00 109.00   0.50    3.00    --  107.75-111.00  30.00   54
 22  ω    142.00 178.00   0.50    3.00    --  107.75  45.00 -60.00   72
 23  ω     47.00 109.00   0.50    3.00    --  107.75-111.00 -30.00  124
 24  ω     35.00  93.00   0.50    3.00    --  107.75 -94.00-180.00  116
 25  ω     95.00 121.00   0.50    3.00    --  107.75  45.00 -60.00   52
 26  ω     40.00  67.00   0.50    3.00    --  107.75-111.00-180.00   54
 27  ω     43.00 106.00   0.50    3.00    --  107.75 -15.00  30.00  126
 28  ω     40.00 102.50   0.50    3.00    --  107.75 -94.00  30.00  125
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0198822000
_diffrn_orient_matrix_UB_12      -0.1253115000
_diffrn_orient_matrix_UB_13      -0.0176132000
_diffrn_orient_matrix_UB_21      0.0308533000
_diffrn_orient_matrix_UB_22      0.0452937000
_diffrn_orient_matrix_UB_23      -0.0703052000
_diffrn_orient_matrix_UB_31      0.0654277000
_diffrn_orient_matrix_UB_32      0.0164657000
_diffrn_orient_matrix_UB_33      0.0594452000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7555
_reflns_number_total             8059
_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 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_refine_diff_density_max         1.443
_refine_diff_density_min         -1.274
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         8059
_refine_ls_number_restraints     426
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0240
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0285P)²+9.2198P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0597
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C43-C44A = C44B-C43
 1.54 with sigma of 0.01
 F6B-F5B = F4B-F5B = F6B-F4B
 2.13 with sigma of 0.01
 F6A-F5A = F5A-F4A = F4A-F6A
 2.13 with sigma of 0.01
 O3A-C44A \\sim O3B-C44B \\sim O4A-C44A \\sim O4B-C44B
 with sigma of 0.005
 C43-C44A \\sim C44B-C43
 with sigma of 0.005
 F5B-C43 \\sim F5A-C43 \\sim F6B-C43 \\sim F6A-C43 \\sim F4B-C43 \\sim F4A-C43
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C43 \\sim F4A \\sim F5A \\sim F6A \\sim O3A \\sim O4A \\sim C44A \\sim F4B
\\sim F5B \\sim F6B \\sim O3B \\sim O4B \\sim C44B: within 3A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 3A
O1 \\sim O2 \\sim C42: within 3A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 3A
4. Others
 Sof(F4B)=Sof(F5B)=Sof(F6B)=Sof(O3B)=Sof(O4B)=Sof(C44B)=1-FVAR(1)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(O3A)=Sof(O4A)=Sof(C44A)=FVAR(1)
5.a Free rotating group:
 O5(H5A,H5B), O6(H6A,H6B)
5.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C40(H40A,H40B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C15(H15), C16(H16), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
 C35(H35), C36(H36), C37(H37), C38(H38)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.11471(2) 0.75920(2) 0.26410(2) 0.02218(5) Uani 1 1 d . . . . .
Re2 Re 0.40163(2) 0.66926(2) 0.18593(2) 0.02605(5) Uani 1 1 d . . . . .
N1 N 0.19097(14) 0.6933(3) 0.11235(17) 0.0282(6) Uani 1 1 d . . . . .
N2 N 0.26774(13) 0.6076(2) 0.04687(16) 0.0253(5) Uani 1 1 d . . . . .
N3 N 0.30988(15) 0.6569(3) 0.32550(19) 0.0361(7) Uani 1 1 d . . . . .
N4 N 0.23458(13) 0.6463(3) 0.41128(16) 0.0267(6) Uani 1 1 d . . . . .
C1 C 0.13341(16) 0.6860(3) 0.14333(19) 0.0257(7) Uani 1 1 d . . . . .
C2 C 0.12386(17) 0.5946(3) 0.1980(2) 0.0281(7) Uani 1 1 d . . . . .
H2 H 0.156401 0.536804 0.213351 0.034 Uiso 1 1 calc R U . . .
C3 C 0.06539(18) 0.5904(3) 0.2294(2) 0.0333(8) Uani 1 1 d . . . . .
H3 H 0.057659 0.527625 0.263183 0.040 Uiso 1 1 calc R U . . .
C4 C 0.01914(17) 0.6806(3) 0.2097(2) 0.0349(8) Uani 1 1 d . . . . .
H4 H -0.020330 0.677470 0.229368 0.042 Uiso 1 1 calc R U . . .
C5 C 0.03125(17) 0.7757(4) 0.1609(2) 0.0349(8) Uani 1 1 d . . . . .
H5 H 0.000920 0.837922 0.150259 0.042 Uiso 1 1 calc R U . . .
C6 C 0.08834(17) 0.7783(3) 0.12784(19) 0.0296(7) Uani 1 1 d . . . . .
H6 H 0.096297 0.842270 0.095191 0.036 Uiso 1 1 calc R U . . .
C7 C 0.19380(16) 0.7391(3) 0.38034(19) 0.0252(7) Uani 1 1 d . . . . .
C8 C 0.13074(17) 0.7452(3) 0.3997(2) 0.0284(7) Uani 1 1 d . . . . .
H8 H 0.116660 0.684850 0.430974 0.034 Uiso 1 1 calc R U . . .
C9 C 0.08867(17) 0.8401(3) 0.3728(2) 0.0322(8) Uani 1 1 d . . . . .
H9 H 0.046708 0.843174 0.386078 0.039 Uiso 1 1 calc R U . . .
C10 C 0.10941(18) 0.9306(3) 0.3260(2) 0.0349(8) Uani 1 1 d . . . . .
H10 H 0.082276 0.996225 0.309952 0.042 Uiso 1 1 calc R U . . .
C11 C 0.17046(17) 0.9224(3) 0.3036(2) 0.0323(7) Uani 1 1 d . . . . .
H11 H 0.183906 0.982076 0.271320 0.039 Uiso 1 1 calc R U . . .
C12 C 0.21230(16) 0.8264(3) 0.3285(2) 0.0271(7) Uani 1 1 d . . . . .
H12 H 0.252472 0.820215 0.310698 0.033 Uiso 1 1 calc R U . . .
C13 C 0.20725(15) 0.6097(3) 0.06979(18) 0.0237(6) Uani 1 1 d . . . . .
C14 C 0.17163(16) 0.5050(3) 0.03265(18) 0.0246(6) Uani 1 1 d . . . . .
C15 C 0.10741(16) 0.4707(3) 0.02801(19) 0.0282(7) Uani 1 1 d . . . . .
H15 H 0.078553 0.516153 0.052340 0.034 Uiso 1 1 calc R U . . .
C16 C 0.08652(17) 0.3684(3) -0.0130(2) 0.0324(8) Uani 1 1 d . . . . .
H16 H 0.042805 0.343503 -0.016877 0.039 Uiso 1 1 calc R U . . .
C17 C 0.12920(19) 0.3013(3) -0.0488(2) 0.0358(8) Uani 1 1 d . . . . .
H17 H 0.114460 0.230147 -0.075134 0.043 Uiso 1 1 calc R U . . .
C18 C 0.19268(19) 0.3374(3) -0.0462(2) 0.0334(8) Uani 1 1 d . . . . .
H18 H 0.221460 0.293131 -0.071414 0.040 Uiso 1 1 calc R U . . .
C19 C 0.21287(16) 0.4406(3) -0.00542(19) 0.0268(7) Uani 1 1 d . . . . .
C20 C 0.27715(17) 0.5007(3) 0.0026(2) 0.0293(7) Uani 1 1 d . . . . .
H20A H 0.312723 0.452659 0.033927 0.035 Uiso 1 1 calc R U . . .
H20B H 0.287025 0.518603 -0.051534 0.035 Uiso 1 1 calc R U . . .
C21 C 0.32072(16) 0.6832(3) 0.07276(19) 0.0257(7) Uani 1 1 d . . . . .
C22 C 0.38079(17) 0.6577(3) 0.0489(2) 0.0311(7) Uani 1 1 d . . . . .
H22 H 0.383736 0.592222 0.015185 0.037 Uiso 1 1 calc R U . . .
C23 C 0.43598(18) 0.7287(4) 0.0749(2) 0.0354(8) Uani 1 1 d . . . . .
H23 H 0.475922 0.709599 0.059438 0.043 Uiso 1 1 calc R U . . .
C24 C 0.43222(18) 0.8277(3) 0.1237(2) 0.0356(8) Uani 1 1 d . . . . .
H24 H 0.468780 0.877551 0.138744 0.043 Uiso 1 1 calc R U . . .
C25 C 0.37365(18) 0.8520(3) 0.1500(2) 0.0326(7) Uani 1 1 d . . . . .
H25 H 0.371168 0.918038 0.183443 0.039 Uiso 1 1 calc R U . . .
C26 C 0.31846(16) 0.7790(3) 0.1269(2) 0.0262(7) Uani 1 1 d . . . . .
H26 H 0.280091 0.793698 0.147423 0.031 Uiso 1 1 calc R U . . .
C27 C 0.36687(17) 0.6183(3) 0.3021(2) 0.0329(8) Uani 1 1 d . . . . .
C28 C 0.36588(18) 0.5196(3) 0.2501(2) 0.0355(8) Uani 1 1 d . . . . .
H28 H 0.326728 0.476929 0.233055 0.043 Uiso 1 1 calc R U . . .
C29 C 0.4232(2) 0.4853(4) 0.2241(2) 0.0403(9) Uani 1 1 d . . . . .
H29 H 0.422727 0.417890 0.191044 0.048 Uiso 1 1 calc R U . . .
C30 C 0.48107(18) 0.5504(4) 0.2467(3) 0.0444(10) Uani 1 1 d . . . . .
H30 H 0.519679 0.526030 0.229920 0.053 Uiso 1 1 calc R U . . .
C31 C 0.48125(18) 0.6519(4) 0.2944(2) 0.0439(10) Uani 1 1 d . . . . .
H31 H 0.519701 0.697400 0.308193 0.053 Uiso 1 1 calc R U . . .
C32 C 0.42390(18) 0.6865(4) 0.3221(2) 0.0386(9) Uani 1 1 d . . . . .
H32 H 0.424081 0.755124 0.353869 0.046 Uiso 1 1 calc R U . . .
C33 C 0.29176(16) 0.6122(3) 0.38747(19) 0.0276(7) Uani 1 1 d . . . . .
C34 C 0.31990(17) 0.5189(3) 0.44507(19) 0.0293(7) Uani 1 1 d . . . . .
C35 C 0.38017(18) 0.4626(3) 0.4551(2) 0.0355(8) Uani 1 1 d . . . . .
H35 H 0.410801 0.482711 0.422457 0.043 Uiso 1 1 calc R U . . .
C36 C 0.3938(2) 0.3762(4) 0.5145(2) 0.0429(9) Uani 1 1 d . . . . .
H36 H 0.434427 0.336950 0.523014 0.051 Uiso 1 1 calc R U . . .
C37 C 0.3484(2) 0.3469(4) 0.5611(2) 0.0432(9) Uani 1 1 d . . . . .
H37 H 0.358350 0.286469 0.600393 0.052 Uiso 1 1 calc R U . . .
C38 C 0.2888(2) 0.4038(4) 0.5520(2) 0.0393(8) Uani 1 1 d . . . . .
H38 H 0.258076 0.383509 0.584488 0.047 Uiso 1 1 calc R U . . .
C39 C 0.27584(17) 0.4915(3) 0.4934(2) 0.0303(7) Uani 1 1 d . . . . .
C40 C 0.21713(17) 0.5672(3) 0.4729(2) 0.0300(7) Uani 1 1 d . . . . .
H40A H 0.177831 0.521119 0.450129 0.036 Uiso 1 1 calc R U . . .
H40B H 0.209620 0.610694 0.521292 0.036 Uiso 1 1 calc R U . . .
F1 F 0.09746(15) 0.3252(2) 0.19049(18) 0.0584(7) Uani 1 1 d . . . . .
F2 F 0.18708(13) 0.2709(3) 0.15975(16) 0.0547(6) Uani 1 1 d . . . . .
F3 F 0.15104(17) 0.1879(2) 0.25736(15) 0.0631(8) Uani 1 1 d . . . . .
O1 O 0.12865(18) 0.0730(3) 0.0915(2) 0.0606(9) Uani 1 1 d . U . . .
O2 O 0.0360(2) 0.1482(5) 0.1155(3) 0.0965(16) Uani 1 1 d . U . . .
C41 C 0.1332(2) 0.2309(3) 0.1821(2) 0.0389(9) Uani 1 1 d . . . . .
C42 C 0.0961(2) 0.1390(4) 0.1237(3) 0.0471(10) Uani 1 1 d . U . . .
O5 O 0.5179(2) 0.8737(3) 0.4226(2) 0.0658(9) Uani 1 1 d G . . . .
H5A H 0.539631 0.893651 0.470418 0.099 Uiso 1 1 d G U . . .
H5B H 0.488228 0.927240 0.410342 0.099 Uiso 1 1 d G U . . .
O6 O 0.06058(14) 0.4876(3) 0.43106(18) 0.0470(7) Uani 1 1 d G . . . .
H6A H 0.025891 0.530946 0.422835 0.071 Uiso 1 1 d G U . . .
H6B H 0.069576 0.476492 0.483568 0.071 Uiso 1 1 d G U . . .
C43 C 0.3506(2) 1.1581(4) 0.3158(2) 0.0674(13) Uani 1 1 d D U . . .
F4A F 0.3128(4) 1.2401(7) 0.3423(6) 0.078(2) Uani 0.527(6) 1 d D U P A 1
F5A F 0.3811(4) 1.2170(7) 0.2650(5) 0.092(2) Uani 0.527(6) 1 d D U P A 1
F6A F 0.3044(3) 1.0988(7) 0.2581(4) 0.099(2) Uani 0.527(6) 1 d D U P A 1
O3A O 0.4022(5) 1.1077(9) 0.4382(5) 0.079(2) Uani 0.527(6) 1 d D U P A 1
O4A O 0.4025(5) 0.9747(7) 0.3470(5) 0.081(2) Uani 0.527(6) 1 d D U P A 1
C44A C 0.3849(9) 1.0661(8) 0.3710(5) 0.058(2) Uani 0.527(6) 1 d D U P A 1
F4B F 0.3078(5) 1.2118(9) 0.3548(7) 0.081(2) Uani 0.473(6) 1 d D U P A 2
F5B F 0.4009(3) 1.2403(6) 0.3265(5) 0.086(2) Uani 0.473(6) 1 d D U P A 2
F6B F 0.3290(5) 1.1734(10) 0.2352(3) 0.118(3) Uani 0.473(6) 1 d D U P A 2
O3B O 0.4186(4) 1.0534(9) 0.4204(5) 0.066(2) Uani 0.473(6) 1 d D U P A 2
O4B O 0.3475(5) 0.9738(8) 0.3184(6) 0.084(2) Uani 0.473(6) 1 d D U P A 2
C44B C 0.3795(8) 1.0500(6) 0.3572(8) 0.062(2) Uani 0.473(6) 1 d D 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 C1 2.293(3) . ?
Re1 C2 2.217(3) . ?
Re1 C3 2.219(3) . ?
Re1 C4 2.222(3) . ?
Re1 C5 2.210(3) . ?
Re1 C6 2.247(3) . ?
Re1 C7 2.304(3) . ?
Re1 C8 2.232(3) . ?
Re1 C9 2.205(3) . ?
Re1 C10 2.237(3) . ?
Re1 C11 2.238(3) . ?
Re1 C12 2.252(3) . ?
Re2 C21 2.284(3) . ?
Re2 C22 2.250(3) . ?
Re2 C23 2.228(4) . ?
Re2 C24 2.251(4) . ?
Re2 C25 2.229(4) . ?
Re2 C26 2.218(3) . ?
Re2 C27 2.283(3) . ?
Re2 C28 2.233(4) . ?
Re2 C29 2.227(4) . ?
Re2 C30 2.236(4) . ?
Re2 C31 2.218(3) . ?
Re2 C32 2.242(4) . ?
N1 C1 1.407(4) . ?
N1 C13 1.281(4) . ?
N2 C13 1.396(4) . ?
N2 C20 1.467(4) . ?
N2 C21 1.409(4) . ?
N3 C27 1.402(5) . ?
N3 C33 1.280(5) . ?
N4 C7 1.400(4) . ?
N4 C33 1.392(4) . ?
N4 C40 1.473(4) . ?
C1 C2 1.432(5) . ?
C1 C6 1.409(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.427(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.412(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.416(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.415(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.424(5) . ?
C7 C12 1.429(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.418(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.420(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.406(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.418(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.485(4) . ?
C14 C15 1.391(5) . ?
C14 C19 1.385(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.402(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(5) . ?
C19 C20 1.496(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.425(5) . ?
C21 C26 1.432(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.411(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.411(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.412(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.419(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.425(6) . ?
C27 C32 1.413(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.413(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.412(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.413(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.428(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.483(5) . ?
C34 C35 1.399(5) . ?
C34 C39 1.380(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.393(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.392(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.395(5) . ?
C39 C40 1.490(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
F1 C41 1.340(5) . ?
F2 C41 1.340(5) . ?
F3 C41 1.335(4) . ?
O1 C42 1.215(6) . ?
O2 C42 1.246(6) . ?
C41 C42 1.540(6) . ?
O5 H5A 0.8701 . ?
O5 H5B 0.8694 . ?
O6 H6A 0.8697 . ?
O6 H6B 0.8706 . ?
C43 F4A 1.359(4) . ?
C43 F5A 1.344(4) . ?
C43 F6A 1.401(4) . ?
C43 C44A 1.490(6) . ?
C43 F4B 1.357(4) . ?
C43 F5B 1.401(4) . ?
C43 F6B 1.347(4) . ?
C43 C44B 1.489(6) . ?
O3A C44A 1.209(5) . ?
O4A C44A 1.208(5) . ?
O3B C44B 1.205(5) . ?
O4B C44B 1.209(6) . ?

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
C1 Re1 C7 119.13(12) . . ?
C2 Re1 C1 36.97(12) . . ?
C2 Re1 C3 37.53(13) . . ?
C2 Re1 C4 67.02(13) . . ?
C2 Re1 C6 66.75(13) . . ?
C2 Re1 C7 102.51(12) . . ?
C2 Re1 C8 115.78(13) . . ?
C2 Re1 C10 176.41(14) . . ?
C2 Re1 C11 140.29(13) . . ?
C2 Re1 C12 111.74(12) . . ?
C3 Re1 C1 66.51(12) . . ?
C3 Re1 C4 37.08(14) . . ?
C3 Re1 C6 79.12(13) . . ?
C3 Re1 C7 110.71(13) . . ?
C3 Re1 C8 99.88(13) . . ?
C3 Re1 C10 145.71(14) . . ?
C3 Re1 C11 176.00(14) . . ?
C3 Re1 C12 139.18(13) . . ?
C4 Re1 C1 77.77(12) . . ?
C4 Re1 C6 66.64(13) . . ?
C4 Re1 C7 138.16(14) . . ?
C4 Re1 C8 109.20(14) . . ?
C4 Re1 C10 115.06(14) . . ?
C4 Re1 C11 146.84(14) . . ?
C4 Re1 C12 174.68(13) . . ?
C5 Re1 C1 65.79(13) . . ?
C5 Re1 C2 79.42(14) . . ?
C5 Re1 C3 67.31(15) . . ?
C5 Re1 C4 37.27(15) . . ?
C5 Re1 C6 37.01(13) . . ?
C5 Re1 C7 173.95(13) . . ?
C5 Re1 C8 137.46(14) . . ?
C5 Re1 C10 100.50(14) . . ?
C5 Re1 C11 116.48(14) . . ?
C5 Re1 C12 148.05(14) . . ?
C6 Re1 C1 36.14(12) . . ?
C6 Re1 C7 149.01(13) . . ?
C6 Re1 C12 117.99(13) . . ?
C8 Re1 C1 148.38(12) . . ?
C8 Re1 C6 174.32(13) . . ?
C8 Re1 C7 36.55(12) . . ?
C8 Re1 C10 66.69(13) . . ?
C8 Re1 C11 78.19(14) . . ?
C8 Re1 C12 66.37(13) . . ?
C9 Re1 C1 174.17(12) . . ?
C9 Re1 C2 146.17(14) . . ?
C9 Re1 C3 113.90(14) . . ?
C9 Re1 C4 99.11(13) . . ?
C9 Re1 C5 108.74(13) . . ?
C9 Re1 C6 138.09(13) . . ?
C9 Re1 C7 66.46(12) . . ?
C9 Re1 C8 37.28(13) . . ?
C9 Re1 C10 37.28(15) . . ?
C9 Re1 C11 66.65(14) . . ?
C9 Re1 C12 79.12(13) . . ?
C10 Re1 C1 139.76(14) . . ?
C10 Re1 C6 111.04(14) . . ?
C10 Re1 C7 77.94(12) . . ?
C10 Re1 C11 36.63(14) . . ?
C10 Re1 C12 66.48(13) . . ?
C11 Re1 C1 113.38(13) . . ?
C11 Re1 C6 103.14(14) . . ?
C11 Re1 C7 65.67(12) . . ?
C11 Re1 C12 36.83(12) . . ?
C12 Re1 C1 104.42(12) . . ?
C12 Re1 C7 36.55(12) . . ?
C22 Re2 C21 36.63(12) . . ?
C22 Re2 C24 65.93(13) . . ?
C22 Re2 C27 145.24(13) . . ?
C23 Re2 C21 66.25(13) . . ?
C23 Re2 C22 36.74(13) . . ?
C23 Re2 C24 36.71(14) . . ?
C23 Re2 C25 66.31(15) . . ?
C23 Re2 C27 176.99(14) . . ?
C23 Re2 C28 146.23(15) . . ?
C23 Re2 C30 103.36(15) . . ?
C23 Re2 C32 141.58(15) . . ?
C24 Re2 C21 78.05(12) . . ?
C24 Re2 C27 140.28(14) . . ?
C25 Re2 C21 66.28(12) . . ?
C25 Re2 C22 78.05(13) . . ?
C25 Re2 C24 36.73(14) . . ?
C25 Re2 C27 111.09(14) . . ?
C25 Re2 C28 139.34(14) . . ?
C25 Re2 C30 146.07(15) . . ?
C25 Re2 C32 100.48(15) . . ?
C26 Re2 C21 37.06(12) . . ?
C26 Re2 C22 66.64(13) . . ?
C26 Re2 C23 79.10(14) . . ?
C26 Re2 C24 66.81(13) . . ?
C26 Re2 C25 37.21(12) . . ?
C26 Re2 C27 99.73(12) . . ?
C26 Re2 C28 109.99(13) . . ?
C26 Re2 C29 139.76(14) . . ?
C26 Re2 C30 176.50(14) . . ?
C26 Re2 C32 112.89(14) . . ?
C27 Re2 C21 114.43(12) . . ?
C28 Re2 C21 100.81(13) . . ?
C28 Re2 C22 115.38(14) . . ?
C28 Re2 C24 176.04(14) . . ?
C28 Re2 C27 36.77(14) . . ?
C28 Re2 C30 66.58(14) . . ?
C28 Re2 C32 66.50(15) . . ?
C29 Re2 C21 112.29(14) . . ?
C29 Re2 C22 102.91(15) . . ?
C29 Re2 C23 116.65(15) . . ?
C29 Re2 C24 147.00(15) . . ?
C29 Re2 C25 176.21(14) . . ?
C29 Re2 C27 66.02(14) . . ?
C29 Re2 C28 36.93(14) . . ?
C29 Re2 C30 36.89(16) . . ?
C29 Re2 C32 78.63(16) . . ?
C30 Re2 C21 141.61(15) . . ?
C30 Re2 C22 113.82(15) . . ?
C30 Re2 C24 116.65(15) . . ?
C30 Re2 C27 77.95(13) . . ?
C30 Re2 C32 66.76(15) . . ?
C31 Re2 C21 178.55(15) . . ?
C31 Re2 C22 142.26(14) . . ?
C31 Re2 C23 113.23(14) . . ?
C31 Re2 C24 102.34(15) . . ?
C31 Re2 C25 114.87(16) . . ?
C31 Re2 C26 144.37(15) . . ?
C31 Re2 C27 66.16(14) . . ?
C31 Re2 C28 78.89(15) . . ?
C31 Re2 C29 66.63(17) . . ?
C31 Re2 C30 36.98(17) . . ?
C31 Re2 C32 37.34(15) . . ?
C32 Re2 C21 143.82(13) . . ?
C32 Re2 C22 178.11(15) . . ?
C32 Re2 C24 112.18(15) . . ?
C32 Re2 C27 36.39(14) . . ?
C13 N1 C1 120.2(3) . . ?
C13 N2 C20 112.0(3) . . ?
C13 N2 C21 127.5(3) . . ?
C21 N2 C20 119.6(3) . . ?
C33 N3 C27 120.4(3) . . ?
C7 N4 C40 120.6(3) . . ?
C33 N4 C7 127.3(3) . . ?
C33 N4 C40 112.0(3) . . ?
N1 C1 Re1 127.7(2) . . ?
N1 C1 C2 121.2(3) . . ?
N1 C1 C6 118.7(3) . . ?
C2 C1 Re1 68.64(18) . . ?
C6 C1 Re1 70.17(19) . . ?
C6 C1 C2 119.7(3) . . ?
Re1 C2 H2 126.1 . . ?
C1 C2 Re1 74.39(19) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 Re1 71.30(19) . . ?
C3 C2 C1 119.9(3) . . ?
C3 C2 H2 120.0 . . ?
Re1 C3 H3 129.3 . . ?
C2 C3 Re1 71.17(19) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 Re1 71.6(2) . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
Re1 C4 H4 130.6 . . ?
C3 C4 Re1 71.35(19) . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(3) . . ?
C5 C4 Re1 70.91(19) . . ?
C5 C4 H4 119.8 . . ?
Re1 C5 H5 127.4 . . ?
C4 C5 Re1 71.8(2) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 Re1 72.95(19) . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 H5 119.9 . . ?
Re1 C6 H6 128.5 . . ?
C1 C6 Re1 73.69(18) . . ?
C1 C6 C5 120.1(3) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 Re1 70.05(19) . . ?
C5 C6 H6 120.0 . . ?
N4 C7 Re1 132.3(2) . . ?
N4 C7 C8 118.7(3) . . ?
N4 C7 C12 122.6(3) . . ?
C8 C7 Re1 68.97(18) . . ?
C8 C7 C12 118.6(3) . . ?
C12 C7 Re1 69.74(17) . . ?
Re1 C8 H8 127.7 . . ?
C7 C8 Re1 74.48(19) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 Re1 70.34(19) . . ?
C9 C8 C7 120.9(3) . . ?
C9 C8 H8 119.6 . . ?
Re1 C9 H9 126.9 . . ?
C8 C9 Re1 72.38(19) . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.9(3) . . ?
C10 C9 Re1 72.6(2) . . ?
C10 C9 H9 120.1 . . ?
Re1 C10 H10 130.4 . . ?
C9 C10 Re1 70.13(19) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 Re1 71.70(19) . . ?
C11 C10 C9 119.4(3) . . ?
C11 C10 H10 120.3 . . ?
Re1 C11 H11 129.3 . . ?
C10 C11 Re1 71.7(2) . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.2(3) . . ?
C12 C11 Re1 72.12(19) . . ?
C12 C11 H11 119.4 . . ?
Re1 C12 H12 127.1 . . ?
C7 C12 Re1 73.71(18) . . ?
C7 C12 H12 120.1 . . ?
C11 C12 Re1 71.05(18) . . ?
C11 C12 C7 119.8(3) . . ?
C11 C12 H12 120.1 . . ?
N1 C13 N2 121.5(3) . . ?
N1 C13 C14 132.2(3) . . ?
N2 C13 C14 106.2(3) . . ?
C15 C14 C13 130.9(3) . . ?
C19 C14 C13 108.4(3) . . ?
C19 C14 C15 120.6(3) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.4(3) . . ?
C16 C15 H15 120.8 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.7(3) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(3) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 121.1 . . ?
C17 C18 C19 117.9(4) . . ?
C19 C18 H18 121.1 . . ?
C14 C19 C18 121.5(3) . . ?
C14 C19 C20 110.3(3) . . ?
C18 C19 C20 128.2(3) . . ?
N2 C20 C19 102.8(3) . . ?
N2 C20 H20A 111.2 . . ?
N2 C20 H20B 111.2 . . ?
C19 C20 H20A 111.2 . . ?
C19 C20 H20B 111.2 . . ?
H20A C20 H20B 109.1 . . ?
N2 C21 Re2 128.5(2) . . ?
N2 C21 C22 118.3(3) . . ?
N2 C21 C26 123.0(3) . . ?
C22 C21 Re2 70.41(19) . . ?
C22 C21 C26 118.5(3) . . ?
C26 C21 Re2 68.99(17) . . ?
Re2 C22 H22 129.0 . . ?
C21 C22 Re2 72.97(19) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 Re2 70.8(2) . . ?
C23 C22 C21 120.8(3) . . ?
C23 C22 H22 119.6 . . ?
Re2 C23 H23 127.2 . . ?
C22 C23 Re2 72.5(2) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 Re2 72.5(2) . . ?
C24 C23 C22 120.4(4) . . ?
C24 C23 H23 119.8 . . ?
Re2 C24 H24 130.8 . . ?
C23 C24 Re2 70.7(2) . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.4(3) . . ?
C25 C24 Re2 70.8(2) . . ?
C25 C24 H24 120.3 . . ?
Re2 C25 H25 129.4 . . ?
C24 C25 Re2 72.5(2) . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.8(3) . . ?
C26 C25 Re2 71.0(2) . . ?
C26 C25 H25 119.6 . . ?
Re2 C26 H26 126.0 . . ?
C21 C26 Re2 73.94(19) . . ?
C21 C26 H26 120.1 . . ?
C25 C26 Re2 71.8(2) . . ?
C25 C26 C21 119.9(3) . . ?
C25 C26 H26 120.1 . . ?
N3 C27 Re2 126.2(2) . . ?
N3 C27 C28 120.8(3) . . ?
N3 C27 C32 119.1(4) . . ?
C28 C27 Re2 69.7(2) . . ?
C32 C27 Re2 70.2(2) . . ?
C32 C27 C28 119.6(3) . . ?
Re2 C28 H28 127.2 . . ?
C27 C28 Re2 73.5(2) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 Re2 71.3(2) . . ?
C29 C28 C27 119.9(4) . . ?
C29 C28 H28 120.0 . . ?
Re2 C29 H29 128.9 . . ?
C28 C29 Re2 71.8(2) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 Re2 71.9(2) . . ?
C30 C29 C28 120.6(4) . . ?
C30 C29 H29 119.7 . . ?
Re2 C30 H30 130.3 . . ?
C29 C30 Re2 71.2(2) . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.6(4) . . ?
C31 C30 Re2 70.8(2) . . ?
C31 C30 H30 120.2 . . ?
Re2 C31 H31 127.9 . . ?
C30 C31 Re2 72.2(2) . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.3(4) . . ?
C32 C31 Re2 72.2(2) . . ?
C32 C31 H31 119.8 . . ?
Re2 C32 H32 128.2 . . ?
C27 C32 Re2 73.4(2) . . ?
C27 C32 C31 119.8(4) . . ?
C27 C32 H32 120.1 . . ?
C31 C32 Re2 70.4(2) . . ?
C31 C32 H32 120.1 . . ?
N3 C33 N4 122.0(3) . . ?
N3 C33 C34 132.2(3) . . ?
N4 C33 C34 105.7(3) . . ?
C35 C34 C33 130.1(3) . . ?
C39 C34 C33 108.6(3) . . ?
C39 C34 C35 121.3(3) . . ?
C34 C35 H35 121.1 . . ?
C36 C35 C34 117.8(4) . . ?
C36 C35 H35 121.1 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.6(4) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 119.1 . . ?
C36 C37 C38 121.8(4) . . ?
C38 C37 H37 119.1 . . ?
C37 C38 H38 121.3 . . ?
C37 C38 C39 117.5(4) . . ?
C39 C38 H38 121.3 . . ?
C34 C39 C38 121.1(3) . . ?
C34 C39 C40 110.5(3) . . ?
C38 C39 C40 128.3(3) . . ?
N4 C40 C39 102.3(3) . . ?
N4 C40 H40A 111.3 . . ?
N4 C40 H40B 111.3 . . ?
C39 C40 H40A 111.3 . . ?
C39 C40 H40B 111.3 . . ?
H40A C40 H40B 109.2 . . ?
F1 C41 F2 105.8(3) . . ?
F1 C41 C42 113.4(4) . . ?
F2 C41 C42 113.9(3) . . ?
F3 C41 F1 105.0(3) . . ?
F3 C41 F2 107.2(3) . . ?
F3 C41 C42 110.9(3) . . ?
O1 C42 O2 130.5(5) . . ?
O1 C42 C41 116.8(4) . . ?
O2 C42 C41 112.6(4) . . ?
H5A O5 H5B 104.5 . . ?
H6A O6 H6B 104.5 . . ?
F4A C43 F6A 101.2(5) . . ?
F4A C43 C44A 122.0(7) . . ?
F5A C43 F4A 103.8(6) . . ?
F5A C43 F6A 99.2(5) . . ?
F5A C43 C44A 121.1(9) . . ?
F6A C43 C44A 105.4(7) . . ?
F4B C43 F5B 100.7(6) . . ?
F4B C43 C44B 113.7(10) . . ?
F5B C43 C44B 106.0(7) . . ?
F6B C43 F4B 107.4(6) . . ?
F6B C43 F5B 97.7(5) . . ?
F6B C43 C44B 126.8(8) . . ?
O3A C44A C43 108.4(7) . . ?
O4A C44A C43 123.4(7) . . ?
O4A C44A O3A 126.7(9) . . ?
O3B C44B C43 121.7(7) . . ?
O3B C44B O4B 134.6(9) . . ?
O4B C44B C43 102.9(7) . . ?

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
_geom_hbond_publ_flag
C5 H5 O6 0.95 2.40 3.289(5) 155.3 2 yes
C11 H11 F3 0.95 2.46 3.152(4) 129.7 1_565 yes
C12 H12 N3 0.95 2.22 2.832(5) 121.6 . yes
C18 H18 F4B 0.95 2.39 3.237(8) 149.0 4_575 yes
C25 H25 O4B 0.95 2.49 3.288(10) 141.6 . yes
C26 H26 N1 0.95 2.18 2.814(4) 123.5 . yes
C29 H29 O5 0.95 2.52 3.224(6) 130.8 2_645 yes
C30 H30 O4A 0.95 2.34 3.269(10) 164.3 2_645 yes
C32 H32 O5 0.95 2.48 3.164(6) 129.0 . yes
O5 H5A O3A 0.87 1.76 2.595(8) 161.0 3_676 yes
O5 H5A O3B 0.87 1.96 2.827(10) 174.6 3_676 yes
O5 H5B O4A 0.87 1.97 2.754(9) 148.7 . yes
O5 H5B O3B 0.87 2.09 2.926(10) 162.0 . yes
O6 H6A O2 0.87 1.89 2.735(5) 163.2 2 yes
O6 H6B O1 0.87 2.06 2.865(5) 154.0 4_566 yes

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 C1 C2 C3 57.0(3) . . . . ?
Re1 C1 C6 C5 -54.5(3) . . . . ?
Re1 C2 C3 C4 54.9(3) . . . . ?
Re1 C3 C4 C5 53.3(3) . . . . ?
Re1 C4 C5 C6 56.7(3) . . . . ?
Re1 C5 C6 C1 56.3(3) . . . . ?
Re1 C7 C8 C9 -55.0(3) . . . . ?
Re1 C7 C12 C11 56.2(3) . . . . ?
Re1 C8 C9 C10 -57.0(3) . . . . ?
Re1 C9 C10 C11 -54.0(3) . . . . ?
Re1 C10 C11 C12 -54.7(3) . . . . ?
Re1 C11 C12 C7 -57.5(3) . . . . ?
Re2 C21 C22 C23 -54.3(3) . . . . ?
Re2 C21 C26 C25 57.3(3) . . . . ?
Re2 C22 C23 C24 -56.6(3) . . . . ?
Re2 C23 C24 C25 -53.3(3) . . . . ?
Re2 C24 C25 C26 -54.2(3) . . . . ?
Re2 C25 C26 C21 -58.4(3) . . . . ?
Re2 C27 C28 C29 56.2(3) . . . . ?
Re2 C27 C32 C31 -55.0(3) . . . . ?
Re2 C28 C29 C30 55.0(3) . . . . ?
Re2 C29 C30 C31 53.7(3) . . . . ?
Re2 C30 C31 C32 56.0(3) . . . . ?
Re2 C31 C32 C27 56.4(3) . . . . ?
N1 C1 C2 Re1 122.1(3) . . . . ?
N1 C1 C2 C3 179.1(3) . . . . ?
N1 C1 C6 Re1 -122.9(3) . . . . ?
N1 C1 C6 C5 -177.5(3) . . . . ?
N1 C13 C14 C15 5.5(6) . . . . ?
N1 C13 C14 C19 -178.3(3) . . . . ?
N2 C13 C14 C15 -172.0(3) . . . . ?
N2 C13 C14 C19 4.2(3) . . . . ?
N2 C21 C22 Re2 -124.0(3) . . . . ?
N2 C21 C22 C23 -178.3(3) . . . . ?
N2 C21 C26 Re2 123.1(3) . . . . ?
N2 C21 C26 C25 -179.6(3) . . . . ?
N3 C27 C28 Re2 120.9(3) . . . . ?
N3 C27 C28 C29 177.0(3) . . . . ?
N3 C27 C32 Re2 -121.2(3) . . . . ?
N3 C27 C32 C31 -176.2(3) . . . . ?
N3 C33 C34 C35 10.0(7) . . . . ?
N3 C33 C34 C39 -170.7(4) . . . . ?
N4 C7 C8 Re1 -127.7(3) . . . . ?
N4 C7 C8 C9 177.2(3) . . . . ?
N4 C7 C12 Re1 128.0(3) . . . . ?
N4 C7 C12 C11 -175.8(3) . . . . ?
N4 C33 C34 C35 -172.2(4) . . . . ?
N4 C33 C34 C39 7.1(4) . . . . ?
C1 N1 C13 N2 -171.9(3) . . . . ?
C1 N1 C13 C14 11.0(5) . . . . ?
C1 C2 C3 Re1 -58.5(3) . . . . ?
C1 C2 C3 C4 -3.6(5) . . . . ?
C2 C1 C6 Re1 49.4(3) . . . . ?
C2 C1 C6 C5 -5.1(5) . . . . ?
C2 C3 C4 Re1 -54.7(3) . . . . ?
C2 C3 C4 C5 -1.4(5) . . . . ?
C3 C4 C5 Re1 -53.5(3) . . . . ?
C3 C4 C5 C6 3.2(5) . . . . ?
C4 C5 C6 Re1 -56.2(3) . . . . ?
C4 C5 C6 C1 0.1(5) . . . . ?
C6 C1 C2 Re1 -50.1(3) . . . . ?
C6 C1 C2 C3 6.9(5) . . . . ?
C7 N4 C33 N3 -8.3(5) . . . . ?
C7 N4 C33 C34 173.7(3) . . . . ?
C7 N4 C40 C39 -174.7(3) . . . . ?
C7 C8 C9 Re1 57.0(3) . . . . ?
C7 C8 C9 C10 0.0(5) . . . . ?
C8 C7 C12 Re1 -50.4(3) . . . . ?
C8 C7 C12 C11 5.8(5) . . . . ?
C8 C9 C10 Re1 56.9(3) . . . . ?
C8 C9 C10 C11 2.9(5) . . . . ?
C9 C10 C11 Re1 53.3(3) . . . . ?
C9 C10 C11 C12 -1.4(5) . . . . ?
C10 C11 C12 Re1 54.5(3) . . . . ?
C10 C11 C12 C7 -3.0(5) . . . . ?
C12 C7 C8 Re1 50.7(3) . . . . ?
C12 C7 C8 C9 -4.3(5) . . . . ?
C13 N1 C1 Re1 146.2(3) . . . . ?
C13 N1 C1 C2 60.2(4) . . . . ?
C13 N1 C1 C6 -127.6(3) . . . . ?
C13 N2 C20 C19 4.5(3) . . . . ?
C13 N2 C21 Re2 86.4(4) . . . . ?
C13 N2 C21 C22 173.1(3) . . . . ?
C13 N2 C21 C26 -2.0(5) . . . . ?
C13 C14 C15 C16 178.2(3) . . . . ?
C13 C14 C19 C18 -179.6(3) . . . . ?
C13 C14 C19 C20 -1.5(4) . . . . ?
C14 C15 C16 C17 0.1(5) . . . . ?
C14 C19 C20 N2 -1.7(4) . . . . ?
C15 C14 C19 C18 -2.9(5) . . . . ?
C15 C14 C19 C20 175.2(3) . . . . ?
C15 C16 C17 C18 -2.0(5) . . . . ?
C16 C17 C18 C19 1.5(5) . . . . ?
C17 C18 C19 C14 1.0(5) . . . . ?
C17 C18 C19 C20 -176.8(3) . . . . ?
C18 C19 C20 N2 176.3(3) . . . . ?
C19 C14 C15 C16 2.3(5) . . . . ?
C20 N2 C13 N1 176.7(3) . . . . ?
C20 N2 C13 C14 -5.5(3) . . . . ?
C20 N2 C21 Re2 -81.6(4) . . . . ?
C20 N2 C21 C22 5.1(4) . . . . ?
C20 N2 C21 C26 -169.9(3) . . . . ?
C21 N2 C13 N1 8.0(5) . . . . ?
C21 N2 C13 C14 -174.2(3) . . . . ?
C21 N2 C20 C19 174.2(3) . . . . ?
C21 C22 C23 Re2 55.3(3) . . . . ?
C21 C22 C23 C24 -1.3(5) . . . . ?
C22 C21 C26 Re2 -51.9(3) . . . . ?
C22 C21 C26 C25 5.4(5) . . . . ?
C22 C23 C24 Re2 56.6(3) . . . . ?
C22 C23 C24 C25 3.3(5) . . . . ?
C23 C24 C25 Re2 53.3(3) . . . . ?
C23 C24 C25 C26 -0.9(5) . . . . ?
C24 C25 C26 Re2 54.9(3) . . . . ?
C24 C25 C26 C21 -3.5(5) . . . . ?
C26 C21 C22 Re2 51.3(3) . . . . ?
C26 C21 C22 C23 -3.0(5) . . . . ?
C27 N3 C33 N4 -178.3(3) . . . . ?
C27 N3 C33 C34 -0.9(6) . . . . ?
C27 C28 C29 Re2 -57.2(3) . . . . ?
C27 C28 C29 C30 -2.2(5) . . . . ?
C28 C27 C32 Re2 51.1(3) . . . . ?
C28 C27 C32 C31 -4.0(5) . . . . ?
C28 C29 C30 Re2 -54.9(3) . . . . ?
C28 C29 C30 C31 -1.3(6) . . . . ?
C29 C30 C31 Re2 -53.8(3) . . . . ?
C29 C30 C31 C32 2.2(6) . . . . ?
C30 C31 C32 Re2 -56.0(3) . . . . ?
C30 C31 C32 C27 0.5(6) . . . . ?
C32 C27 C28 Re2 -51.3(3) . . . . ?
C32 C27 C28 C29 4.8(5) . . . . ?
C33 N3 C27 Re2 172.1(3) . . . . ?
C33 N3 C27 C28 85.8(4) . . . . ?
C33 N3 C27 C32 -102.0(4) . . . . ?
C33 N4 C7 Re1 79.8(4) . . . . ?
C33 N4 C7 C8 166.6(3) . . . . ?
C33 N4 C7 C12 -11.8(5) . . . . ?
C33 N4 C40 C39 8.5(4) . . . . ?
C33 C34 C35 C36 -179.5(4) . . . . ?
C33 C34 C39 C38 178.2(3) . . . . ?
C33 C34 C39 C40 -1.9(4) . . . . ?
C34 C35 C36 C37 0.6(6) . . . . ?
C34 C39 C40 N4 -3.7(4) . . . . ?
C35 C34 C39 C38 -2.4(5) . . . . ?
C35 C34 C39 C40 177.5(3) . . . . ?
C35 C36 C37 C38 -1.4(6) . . . . ?
C36 C37 C38 C39 0.4(6) . . . . ?
C37 C38 C39 C34 1.5(5) . . . . ?
C37 C38 C39 C40 -178.4(4) . . . . ?
C38 C39 C40 N4 176.2(3) . . . . ?
C39 C34 C35 C36 1.3(5) . . . . ?
C40 N4 C7 Re1 -96.5(4) . . . . ?
C40 N4 C7 C8 -9.7(4) . . . . ?
C40 N4 C7 C12 171.9(3) . . . . ?
C40 N4 C33 N3 168.3(3) . . . . ?
C40 N4 C33 C34 -9.8(4) . . . . ?
F1 C41 C42 O1 155.6(4) . . . . ?
F1 C41 C42 O2 -22.1(6) . . . . ?
F2 C41 C42 O1 34.5(6) . . . . ?
F2 C41 C42 O2 -143.2(5) . . . . ?
F3 C41 C42 O1 -86.5(5) . . . . ?
F3 C41 C42 O2 95.8(5) . . . . ?
F4A C43 C44A O3A -35.4(18) . . . . ?
F4A C43 C44A O4A 157.7(14) . . . . ?
F5A C43 C44A O3A 99.4(14) . . . . ?
F5A C43 C44A O4A -67.5(19) . . . . ?
F6A C43 C44A O3A -149.5(12) . . . . ?
F6A C43 C44A O4A 43.6(19) . . . . ?
F4B C43 C44B O3B -71(2) . . . . ?
F4B C43 C44B O4B 99.6(15) . . . . ?
F5B C43 C44B O3B 38(2) . . . . ?
F5B C43 C44B O4B -150.7(13) . . . . ?
F6B C43 C44B O3B 151.1(15) . . . . ?
F6B C43 C44B O4B -38(2) . . . . ?

