# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_gim230216b
_database_code_depnum_ccdc_archive 'CCDC 1957333'
loop_
_audit_author_name
_audit_author_address
'Bernhard Spingler'
;Department of Chemistry, University of Zurich, Switzerland
Switzerland
;
_audit_update_record             
;
2019-10-03 deposited with the CCDC.	2020-04-03 downloaded from the CCDC.
;
_audit_creation_date             2018-04-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H11 Cl Re, F6 P'
_chemical_formula_sum            'C12 H11 Cl F6 P Re'
_chemical_formula_weight         521.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 H11 Cl F6 P Re'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   6.93330(15)
_cell_length_b                   9.2527(2)
_cell_length_c                   10.8291(2)
_cell_angle_alpha                93.0017(18)
_cell_angle_beta                 96.8379(18)
_cell_angle_gamma                96.4142(18)
_cell_volume                     683.93(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12864
_cell_measurement_temperature    183(1)
_cell_measurement_theta_max      37.8770
_cell_measurement_theta_min      2.8810
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.253
_exptl_absorpt_correction_T_max  0.565
_exptl_absorpt_correction_T_min  0.121
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.534
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             488
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 2 15 0.0418
1 -2 -15 0.0418
3 12 -3 0.1454
2 -12 -4 0.1716
-8 2 11 0.0322
7 -3 -11 0.0622
7 -5 -11 0.0771
-9 0 -4 0.0272
9 0 4 0.0492
9 -4 2 0.0600
2 -9 11 0.1449
0 -1 15 0.0505

_exptl_crystal_size_max          0.364
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.076
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0000 2.0000 15.0000 -0.7686 -0.0526 0.6445
1.0000 -2.0000 -15.0000 0.7686 0.0526 -0.6445
3.0000 12.0000 -3.0000 -0.3664 -0.8081 -0.4883
2.0000 -12.0000 -4.0000 0.3886 0.8780 -0.1579
-8.0000 2.0000 11.0000 -0.0779 -0.2566 1.0013
7.0000 -3.0000 -11.0000 0.1731 0.3035 -0.9153
7.0000 -5.0000 -11.0000 0.2259 0.4467 -0.8906
-9.0000 0.0000 -4.0000 0.8283 -0.2535 0.5041
9.0000 -0.0000 4.0000 -0.8283 0.2535 -0.5041
9.0000 -4.0000 2.0000 -0.6180 0.5246 -0.5341
2.0000 -9.0000 11.0000 -0.4752 0.7785 0.4006
-0.0000 -1.0000 15.0000 -0.7581 0.1870 0.6079

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27367
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         38.448
_diffrn_reflns_theta_min         2.824
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      183(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  15.00   1.00   60.00    --  -31.40  38.00 120.00   26
  2  ω     13.00 105.00   1.00   60.00    --   32.33  60.00 -72.67   92
  3  ω     34.00  62.00   1.00   60.00    --   32.33 -60.00  -6.18   28
  4  ω      2.00 105.00   1.00   60.00    --   32.33  60.00  24.81  103
  5  ω      9.00  34.00   1.00   60.00    --   32.33  59.00 168.39   25
  6  ω     81.00 106.00   1.00   60.00    --   32.33  59.00 168.39   25
  7  ω     22.00  49.00   1.00   60.00    --   32.33  60.00 122.67   27
  8  ω     25.00  52.00   1.00   60.00    --   32.33  57.00-150.00   27
  9  ω     14.00  41.00   1.00   60.00    --   32.33  60.00  82.72   27
 10  ω    -17.00  10.00   1.00   60.00    --   32.33 -57.00-150.00   27
 11  ω     31.00  59.00   1.00   60.00    --   32.33 -57.00-150.00   28
 12  ω    -31.00  61.00   1.00   60.00    --   32.33 -60.00 141.94   92
 13  ω    -41.00  62.00   1.00   60.00    --   32.33 -60.00  78.03  103
 14  ω    -34.00  60.00   1.00   60.00    --   32.33 -60.00 -42.07   94
 15  ω    -33.00  23.00   1.00   60.00    --   32.33 -57.00-120.00   56
 16  ω     36.00  62.00   1.00   60.00    --   32.33 -57.00-120.00   26
 17  ω    -32.00   2.00   1.00   60.00    --   34.00 -60.00  44.78   34
 18  ω     64.00 107.00   1.00   60.00    --   34.00  60.00  98.18   43
 19  ω      9.00  44.00   1.00   60.00    --   34.00  60.00  98.18   35
 20  ω     36.00  64.00   1.00   60.00    --   34.00 -60.00  44.78   28
 21  ω     51.00 103.00   1.00   60.00    --   34.00  60.00-166.74   52
 22  ω      5.00  42.00   1.00   60.00    --   34.00  60.00-166.74   37
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0687835000
_diffrn_orient_matrix_UB_12      -0.0264117000
_diffrn_orient_matrix_UB_13      -0.0523038000
_diffrn_orient_matrix_UB_21      0.0247520000
_diffrn_orient_matrix_UB_22      -0.0716033000
_diffrn_orient_matrix_UB_23      0.0076906000
_diffrn_orient_matrix_UB_31      -0.0736548000
_diffrn_orient_matrix_UB_32      -0.0123554000
_diffrn_orient_matrix_UB_33      0.0397041000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6456
_reflns_number_total             7057
_reflns_odcompleteness_completeness 99.10
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.23
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.508
_refine_diff_density_min         -1.044
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         7057
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0218
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0207P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0458
_refine_ls_wR_factor_ref         0.0478
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10),
 C11(H11), C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.04608(2) 0.23693(2) 0.23495(2) 0.01674(2) Uani 1 1 d . . . . .
C1 C 0.0060(3) 0.2188(2) 0.43402(18) 0.0229(4) Uani 1 1 d . . . . .
C2 C 0.1878(3) 0.3024(3) 0.4290(2) 0.0269(4) Uani 1 1 d . . . . .
H2 H 0.217216 0.397016 0.469878 0.032 Uiso 1 1 calc R . . . .
C3 C 0.3255(3) 0.2411(3) 0.3610(2) 0.0322(5) Uani 1 1 d . . . . .
H3 H 0.448560 0.295482 0.355922 0.039 Uiso 1 1 calc R . . . .
C4 C 0.2810(4) 0.1005(3) 0.3011(2) 0.0335(5) Uani 1 1 d . . . . .
H4 H 0.374994 0.059952 0.257064 0.040 Uiso 1 1 calc R . . . .
C5 C 0.0988(4) 0.0200(2) 0.3061(2) 0.0317(5) Uani 1 1 d . . . . .
H5 H 0.069212 -0.074343 0.264740 0.038 Uiso 1 1 calc R . . . .
C6 C -0.0410(4) 0.0788(2) 0.3726(2) 0.0254(4) Uani 1 1 d . . . . .
H6 H -0.164977 0.024823 0.375938 0.030 Uiso 1 1 calc R . . . .
C7 C -0.1787(4) 0.3827(3) 0.1733(2) 0.0317(5) Uani 1 1 d . . . . .
H7 H -0.264632 0.427662 0.221100 0.038 Uiso 1 1 calc R . . . .
C8 C 0.0085(4) 0.4561(2) 0.1630(2) 0.0300(5) Uani 1 1 d . . . . .
H8 H 0.048088 0.549963 0.203788 0.036 Uiso 1 1 calc R . . . .
C9 C 0.1358(4) 0.3894(2) 0.0922(2) 0.0302(4) Uani 1 1 d . . . . .
H9 H 0.261309 0.438584 0.084967 0.036 Uiso 1 1 calc R . . . .
C10 C 0.0774(4) 0.2493(3) 0.0317(2) 0.0317(5) Uani 1 1 d . . . . .
H10 H 0.163619 0.204375 -0.015931 0.038 Uiso 1 1 calc R . . . .
C11 C -0.1099(4) 0.1765(3) 0.0425(2) 0.0318(5) Uani 1 1 d . . . . .
H11 H -0.149409 0.082354 0.002142 0.038 Uiso 1 1 calc R . . . .
C12 C -0.2384(4) 0.2435(3) 0.1131(2) 0.0322(5) Uani 1 1 d . . . . .
H12 H -0.364396 0.194917 0.119933 0.039 Uiso 1 1 calc R . . . .
F1 F 0.4989(3) 0.39903(16) -0.30788(15) 0.0376(3) Uani 1 1 d . . . . .
F2 F 0.4430(2) 0.15461(16) -0.35423(14) 0.0328(3) Uani 1 1 d . . . . .
F3 F 0.6839(2) 0.24742(17) -0.20247(14) 0.0333(3) Uani 1 1 d . . . . .
F4 F 0.4652(2) 0.36164(16) -0.10567(14) 0.0347(3) Uani 1 1 d . . . . .
F5 F 0.4098(3) 0.11815(16) -0.15267(15) 0.0375(3) Uani 1 1 d . . . . .
F6 F 0.2246(2) 0.26903(18) -0.25785(16) 0.0388(3) Uani 1 1 d . . . . .
P1 P 0.45445(7) 0.25870(5) -0.23041(5) 0.02112(9) Uani 1 1 d . . . . .
Cl1 Cl -0.16410(10) 0.28875(8) 0.51834(6) 0.03772(13) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C1 2.2187(19) . ?
Re1 C2 2.233(2) . ?
Re1 C3 2.228(2) . ?
Re1 C4 2.244(2) . ?
Re1 C5 2.239(2) . ?
Re1 C6 2.2302(19) . ?
Re1 C7 2.238(2) . ?
Re1 C8 2.241(2) . ?
Re1 C9 2.242(2) . ?
Re1 C10 2.245(2) . ?
Re1 C11 2.244(2) . ?
Re1 C12 2.247(2) . ?
C1 C2 1.411(3) . ?
C1 C6 1.410(3) . ?
C1 Cl1 1.735(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.421(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.408(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.401(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.413(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.415(4) . ?
C7 C12 1.408(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.407(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.416(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.415(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.414(4) . ?
C12 H12 0.9500 . ?
F1 P1 1.6034(14) . ?
F2 P1 1.5981(15) . ?
F3 P1 1.5997(15) . ?
F4 P1 1.6010(15) . ?
F5 P1 1.6070(14) . ?
F6 P1 1.6007(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Re1 C2 36.96(8) . . ?
C1 Re1 C3 66.25(9) . . ?
C1 Re1 C4 77.83(8) . . ?
C1 Re1 C5 66.18(8) . . ?
C1 Re1 C6 36.97(8) . . ?
C1 Re1 C7 101.63(8) . . ?
C1 Re1 C8 114.78(8) . . ?
C1 Re1 C9 144.90(8) . . ?
C1 Re1 C10 177.97(8) . . ?
C1 Re1 C11 141.28(9) . . ?
C1 Re1 C12 112.38(9) . . ?
C2 Re1 C4 66.56(9) . . ?
C2 Re1 C5 78.77(9) . . ?
C2 Re1 C7 111.33(9) . . ?
C2 Re1 C8 100.49(9) . . ?
C2 Re1 C9 114.30(9) . . ?
C2 Re1 C10 145.03(9) . . ?
C2 Re1 C11 177.03(8) . . ?
C2 Re1 C12 140.33(9) . . ?
C3 Re1 C2 37.14(9) . . ?
C3 Re1 C4 36.71(10) . . ?
C3 Re1 C5 66.12(10) . . ?
C3 Re1 C6 78.58(9) . . ?
C3 Re1 C7 140.54(10) . . ?
C3 Re1 C8 111.73(9) . . ?
C3 Re1 C9 101.56(9) . . ?
C3 Re1 C10 115.28(10) . . ?
C3 Re1 C11 145.81(10) . . ?
C3 Re1 C12 177.01(9) . . ?
C4 Re1 C10 102.60(9) . . ?
C4 Re1 C12 146.17(10) . . ?
C5 Re1 C4 36.42(10) . . ?
C5 Re1 C8 177.28(8) . . ?
C5 Re1 C9 141.38(9) . . ?
C5 Re1 C10 112.99(9) . . ?
C5 Re1 C11 102.72(9) . . ?
C5 Re1 C12 116.03(10) . . ?
C6 Re1 C2 67.02(8) . . ?
C6 Re1 C4 66.09(9) . . ?
C6 Re1 C5 36.87(9) . . ?
C6 Re1 C7 115.12(9) . . ?
C6 Re1 C8 145.21(9) . . ?
C6 Re1 C9 178.01(8) . . ?
C6 Re1 C10 141.38(9) . . ?
C6 Re1 C11 112.63(9) . . ?
C6 Re1 C12 101.91(9) . . ?
C7 Re1 C4 177.18(9) . . ?
C7 Re1 C5 145.87(10) . . ?
C7 Re1 C8 36.83(10) . . ?
C7 Re1 C9 66.03(9) . . ?
C7 Re1 C10 78.04(9) . . ?
C7 Re1 C11 65.99(10) . . ?
C7 Re1 C12 36.60(10) . . ?
C8 Re1 C4 140.90(10) . . ?
C8 Re1 C9 36.59(9) . . ?
C8 Re1 C10 66.15(9) . . ?
C8 Re1 C11 78.14(9) . . ?
C8 Re1 C12 66.19(9) . . ?
C9 Re1 C4 112.84(9) . . ?
C9 Re1 C10 36.78(9) . . ?
C9 Re1 C11 66.15(9) . . ?
C9 Re1 C12 78.05(9) . . ?
C10 Re1 C12 66.16(10) . . ?
C11 Re1 C4 116.16(10) . . ?
C11 Re1 C10 36.76(10) . . ?
C11 Re1 C12 36.71(10) . . ?
C2 C1 Re1 72.09(12) . . ?
C2 C1 Cl1 119.47(17) . . ?
C6 C1 Re1 71.96(12) . . ?
C6 C1 C2 121.7(2) . . ?
C6 C1 Cl1 118.86(17) . . ?
Cl1 C1 Re1 129.59(11) . . ?
Re1 C2 H2 129.1 . . ?
C1 C2 Re1 70.95(12) . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.2(2) . . ?
C3 C2 Re1 71.23(13) . . ?
C3 C2 H2 120.9 . . ?
Re1 C3 H3 128.7 . . ?
C2 C3 Re1 71.63(13) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 Re1 72.26(14) . . ?
C4 C3 C2 120.6(2) . . ?
C4 C3 H3 119.7 . . ?
Re1 C4 H4 130.1 . . ?
C3 C4 Re1 71.03(13) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 Re1 71.60(13) . . ?
C5 C4 C3 120.3(2) . . ?
C5 C4 H4 119.8 . . ?
Re1 C5 H5 129.3 . . ?
C4 C5 Re1 71.98(12) . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(2) . . ?
C6 C5 Re1 71.21(11) . . ?
C6 C5 H5 119.9 . . ?
Re1 C6 H6 128.7 . . ?
C1 C6 Re1 71.07(11) . . ?
C1 C6 C5 119.1(2) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 Re1 71.92(12) . . ?
C5 C6 H6 120.5 . . ?
Re1 C7 H7 128.8 . . ?
C8 C7 Re1 71.68(13) . . ?
C8 C7 H7 119.8 . . ?
C12 C7 Re1 72.05(13) . . ?
C12 C7 H7 119.8 . . ?
C12 C7 C8 120.4(2) . . ?
Re1 C8 H8 128.9 . . ?
C7 C8 Re1 71.49(12) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 Re1 71.76(12) . . ?
C9 C8 C7 119.7(2) . . ?
C9 C8 H8 120.1 . . ?
Re1 C9 H9 129.1 . . ?
C8 C9 Re1 71.65(12) . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.3(2) . . ?
C10 C9 Re1 71.72(12) . . ?
C10 C9 H9 119.9 . . ?
Re1 C10 H10 129.1 . . ?
C9 C10 Re1 71.51(13) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 Re1 71.57(13) . . ?
C11 C10 C9 119.7(2) . . ?
C11 C10 H10 120.1 . . ?
Re1 C11 H11 128.9 . . ?
C10 C11 Re1 71.67(13) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 Re1 71.79(13) . . ?
C12 C11 C10 120.1(2) . . ?
C12 C11 H11 119.9 . . ?
Re1 C12 H12 129.4 . . ?
C7 C12 Re1 71.36(13) . . ?
C7 C12 C11 119.7(2) . . ?
C7 C12 H12 120.1 . . ?
C11 C12 Re1 71.51(14) . . ?
C11 C12 H12 120.1 . . ?
F1 P1 F5 179.95(9) . . ?
F2 P1 F1 90.35(9) . . ?
F2 P1 F3 89.93(9) . . ?
F2 P1 F4 179.44(8) . . ?
F2 P1 F5 89.70(8) . . ?
F2 P1 F6 90.06(9) . . ?
F3 P1 F1 90.08(9) . . ?
F3 P1 F4 90.16(8) . . ?
F3 P1 F5 89.93(9) . . ?
F3 P1 F6 179.61(8) . . ?
F4 P1 F1 90.21(9) . . ?
F4 P1 F5 89.74(8) . . ?
F6 P1 F1 90.31(9) . . ?
F6 P1 F4 89.84(9) . . ?
F6 P1 F5 89.67(9) . . ?

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 -55.17(18) . . . . ?
Re1 C1 C6 C5 55.54(17) . . . . ?
Re1 C2 C3 C4 -55.3(2) . . . . ?
Re1 C3 C4 C5 -54.0(2) . . . . ?
Re1 C4 C5 C6 -54.45(19) . . . . ?
Re1 C5 C6 C1 -55.13(17) . . . . ?
Re1 C7 C8 C9 55.15(19) . . . . ?
Re1 C7 C12 C11 -54.69(19) . . . . ?
Re1 C8 C9 C10 54.81(19) . . . . ?
Re1 C9 C10 C11 54.9(2) . . . . ?
Re1 C10 C11 C12 55.0(2) . . . . ?
Re1 C11 C12 C7 54.62(19) . . . . ?
C1 C2 C3 Re1 55.03(17) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C2 C1 C6 Re1 -54.48(18) . . . . ?
C2 C1 C6 C5 1.1(3) . . . . ?
C2 C3 C4 Re1 55.04(19) . . . . ?
C2 C3 C4 C5 1.0(3) . . . . ?
C3 C4 C5 Re1 53.7(2) . . . . ?
C3 C4 C5 C6 -0.7(3) . . . . ?
C4 C5 C6 Re1 54.81(19) . . . . ?
C4 C5 C6 C1 -0.3(3) . . . . ?
C6 C1 C2 Re1 54.42(18) . . . . ?
C6 C1 C2 C3 -0.8(3) . . . . ?
C7 C8 C9 Re1 -55.02(18) . . . . ?
C7 C8 C9 C10 -0.2(3) . . . . ?
C8 C7 C12 Re1 54.99(19) . . . . ?
C8 C7 C12 C11 0.3(3) . . . . ?
C8 C9 C10 Re1 -54.78(19) . . . . ?
C8 C9 C10 C11 0.1(3) . . . . ?
C9 C10 C11 Re1 -54.9(2) . . . . ?
C9 C10 C11 C12 0.2(3) . . . . ?
C10 C11 C12 Re1 -55.0(2) . . . . ?
C10 C11 C12 C7 -0.4(3) . . . . ?
C12 C7 C8 Re1 -55.16(19) . . . . ?
C12 C7 C8 C9 0.0(3) . . . . ?
Cl1 C1 C2 Re1 -125.92(14) . . . . ?
Cl1 C1 C2 C3 178.90(16) . . . . ?
Cl1 C1 C6 Re1 125.86(14) . . . . ?
Cl1 C1 C6 C5 -178.59(16) . . . . ?

_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 1.270
_oxdiff_exptl_absorpt_empirical_full_min 0.736
####################################################################### 
# 
# 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_dhv_97_01
_database_code_depnum_ccdc_archive 'CCDC 1957336'
loop_
_audit_author_name
_audit_author_address
'Bernhard Spingler'
;Department of Chemistry, University of Zurich, Switzerland
Switzerland
;
_audit_update_record             
;
2019-10-03 deposited with the CCDC.	2020-04-03 downloaded from the CCDC.
;
_audit_creation_date             2019-09-20
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H15 N Re, F6 P'
_chemical_formula_sum            'C16 H15 F6 N P Re'
_chemical_formula_weight         552.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H14 F6 N P Re'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.4498(3)
_cell_length_b                   8.9441(3)
_cell_length_c                   12.4750(4)
_cell_angle_alpha                87.943(3)
_cell_angle_beta                 81.378(3)
_cell_angle_gamma                81.589(3)
_cell_volume                     812.92(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10193
_cell_measurement_temperature    183(1)
_cell_measurement_theta_max      33.1190
_cell_measurement_theta_min      2.8410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.635
_exptl_absorpt_correction_T_max  0.696
_exptl_absorpt_correction_T_min  0.319
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             524
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 2 0 0.0817
0 0 1 0.0301
0 0 -1 0.0211
-10 -6 -3 0.0869
10 6 3 0.0689
8 8 8 0.0551
-2 -11 8 0.0594
-6 -10 -7 0.0638
-2 -13 1 0.0620
2 7 15 0.0453
7 -7 -4 0.1035
5 11 6 0.0649
-9 -2 -10 0.0835

_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.051
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9968 1.9969 -0.0006 0.1000 -0.1677 0.0365
-0.0002 0.0004 0.9979 -0.0284 -0.0297 -0.0400
0.0002 -0.0004 -0.9979 0.0284 0.0297 0.0400
-9.8591 -6.0310 -2.6727 -0.5965 -0.3744 0.7099
9.8591 6.0310 2.6727 0.5965 0.3744 -0.7099
8.0665 8.0512 8.3600 0.5133 -0.0232 -0.8579
-1.7425 -10.9487 7.9490 -0.9822 0.1450 -0.1197
-6.4557 -10.2104 -7.0964 -0.6420 0.2067 0.7383
-2.2548 -12.5099 1.0019 -0.8998 0.3866 0.2022
1.9947 6.9878 14.9640 0.0819 -0.6233 -0.7768
6.9817 -6.9949 -3.9915 -0.1363 0.9669 -0.1607
4.9915 10.9723 5.9787 0.6808 -0.3183 -0.6195
-8.9775 -1.9883 -9.9735 -0.1028 -0.2802 0.9162

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20046
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.576
_diffrn_reflns_theta_min         2.302
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      183(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00   6.00   1.00   40.00    --   18.44 -38.00 120.00   49
  2  ω     -2.00  89.00   1.00   40.00    --   18.44  57.00 -60.00   91
  3  ω      8.00  78.00   1.00   40.00    --   18.44  57.00-150.00   70
  4  ω     16.00  63.00   1.00   40.00    --   18.44  57.00 120.00   47
  5  ω     -4.00  88.00   1.00   40.00    --   18.44  60.00  52.14   92
  6  ω    -15.00  45.00   1.00   40.00    --   18.44 -57.00 150.00   60
  7  ω    -40.00  47.00   1.00   40.00    --   20.00 -59.00  85.70   87
  8  ω    -21.00  47.00   1.00   40.00    --   20.00 -58.00   4.58   68
  9  ω    -14.00  47.00   1.00   40.00    --   20.00 -59.00-149.06   61
 10  ω    -49.00  45.00   1.00   40.00    --   20.00 -57.00 -61.73   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0287917000
_diffrn_orient_matrix_UB_12      0.0644585000
_diffrn_orient_matrix_UB_13      -0.0284631000
_diffrn_orient_matrix_UB_21      0.0746352000
_diffrn_orient_matrix_UB_22      -0.0467404000
_diffrn_orient_matrix_UB_23      -0.0297736000
_diffrn_orient_matrix_UB_31      -0.0553764000
_diffrn_orient_matrix_UB_32      -0.0093972000
_diffrn_orient_matrix_UB_33      -0.0401398000
_diffrn_oxdiff_digest_frames     
;
01ae96eb355130debcbd2ba30b73c396b7007517a3e
;
_diffrn_oxdiff_digest_hkl        
;
01c01eff91f687c0d1f41d22304ead3f4c99e7
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5330
_reflns_number_total             5833
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.072
_refine_diff_density_min         -1.241
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         5833
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0286
_refine_ls_restrained_S_all      1.042
_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)+(0.0260P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0634
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10),
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16)
;
_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
Re1 Re 0.43096(2) 0.71725(2) 0.20416(2) 0.02103(4) Uani 1 1 d . . . . .
N1 N 0.5590(4) 0.7024(3) 0.4516(2) 0.0333(6) Uani 1 1 d . . . . .
C1 C 0.4375(5) 0.6646(4) 0.3840(3) 0.0274(6) Uani 1 1 d . . . . .
C2 C 0.2771(5) 0.7654(4) 0.3691(3) 0.0372(8) Uani 1 1 d . . . . .
H2 H 0.251813 0.860206 0.404395 0.045 Uiso 1 1 calc R . . . .
C3 C 0.1554(5) 0.7261(5) 0.3026(4) 0.0441(9) Uani 1 1 d . . . . .
H3 H 0.046523 0.792918 0.294902 0.053 Uiso 1 1 calc R . . . .
C4 C 0.1947(5) 0.5869(4) 0.2470(4) 0.0415(9) Uani 1 1 d . . . . .
H4 H 0.111859 0.559436 0.202793 0.050 Uiso 1 1 calc R . . . .
C5 C 0.3581(5) 0.4899(4) 0.2581(3) 0.0343(8) Uani 1 1 d . . . . .
H5 H 0.386023 0.397242 0.220165 0.041 Uiso 1 1 calc R . . . .
C6 C 0.4806(5) 0.5290(3) 0.3250(3) 0.0257(6) Uani 1 1 d . . . . .
H6 H 0.592014 0.464113 0.330259 0.031 Uiso 1 1 calc R . . . .
C7 C 0.6442(6) 0.8692(5) 0.1638(3) 0.0381(9) Uani 1 1 d . . . . .
H7 H 0.713308 0.909465 0.211028 0.046 Uiso 1 1 calc R . . . .
C8 C 0.4745(6) 0.9493(4) 0.1448(3) 0.0367(8) Uani 1 1 d . . . . .
H8 H 0.429942 1.043773 0.178465 0.044 Uiso 1 1 calc R . . . .
C9 C 0.3706(5) 0.8886(4) 0.0755(3) 0.0379(8) Uani 1 1 d . . . . .
H9 H 0.255544 0.941943 0.062787 0.045 Uiso 1 1 calc R . . . .
C10 C 0.4380(6) 0.7484(5) 0.0250(3) 0.0412(9) Uani 1 1 d . . . . .
H10 H 0.368506 0.706872 -0.021359 0.049 Uiso 1 1 calc R . . . .
C11 C 0.6101(6) 0.6704(4) 0.0443(3) 0.0385(8) Uani 1 1 d . . . . .
H11 H 0.656858 0.576701 0.010063 0.046 Uiso 1 1 calc R . . . .
C12 C 0.7120(5) 0.7309(5) 0.1137(3) 0.0385(8) Uani 1 1 d . . . . .
H12 H 0.827024 0.677872 0.126651 0.046 Uiso 1 1 calc R . . . .
C13 C 0.7440(5) 0.6463(5) 0.4432(3) 0.0445(10) Uani 1 1 d . . . . .
H13 H 0.809974 0.574641 0.392114 0.053 Uiso 1 1 calc R . . . .
C14 C 0.8145(7) 0.7124(6) 0.5215(3) 0.0561(13) Uani 1 1 d . . . . .
H14 H 0.938290 0.695036 0.534573 0.067 Uiso 1 1 calc R . . . .
C15 C 0.6713(9) 0.8103(5) 0.5789(3) 0.0600(15) Uani 1 1 d . . . . .
H15 H 0.680990 0.870744 0.638301 0.072 Uiso 1 1 calc R . . . .
C16 C 0.5162(7) 0.8041(4) 0.5352(3) 0.0489(11) Uani 1 1 d . . . . .
H16 H 0.398949 0.860034 0.558233 0.059 Uiso 1 1 calc R . . . .
P1 P -0.06909(11) 0.22604(9) 0.19235(7) 0.02789(18) Uani 1 1 d . . . . .
F1 F -0.0951(5) 0.3701(3) 0.1148(3) 0.0742(9) Uani 1 1 d . . . . .
F2 F -0.0423(4) 0.1197(4) 0.0915(2) 0.0676(9) Uani 1 1 d . . . . .
F3 F -0.2851(3) 0.2218(3) 0.2071(2) 0.0469(6) Uani 1 1 d . . . . .
F4 F -0.0430(5) 0.0837(3) 0.2699(3) 0.0754(10) Uani 1 1 d . . . . .
F5 F -0.0969(4) 0.3336(3) 0.2937(2) 0.0650(9) Uani 1 1 d . . . . .
F6 F 0.1457(3) 0.2320(3) 0.1775(2) 0.0528(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C1 2.282(3) . ?
Re1 C2 2.224(4) . ?
Re1 C3 2.221(4) . ?
Re1 C4 2.239(3) . ?
Re1 C5 2.235(3) . ?
Re1 C6 2.246(3) . ?
Re1 C7 2.229(3) . ?
Re1 C8 2.230(3) . ?
Re1 C9 2.229(3) . ?
Re1 C10 2.236(4) . ?
Re1 C11 2.243(4) . ?
Re1 C12 2.242(4) . ?
N1 C1 1.408(4) . ?
N1 C13 1.385(5) . ?
N1 C16 1.379(4) . ?
C1 C2 1.419(5) . ?
C1 C6 1.413(4) . ?
C2 C3 1.405(6) . ?
C3 C4 1.418(6) . ?
C4 C5 1.409(5) . ?
C5 C6 1.412(5) . ?
C7 C8 1.407(6) . ?
C7 C12 1.397(6) . ?
C8 C9 1.415(6) . ?
C9 C10 1.413(6) . ?
C10 C11 1.417(6) . ?
C11 C12 1.403(6) . ?
C13 C14 1.365(5) . ?
C14 C15 1.401(8) . ?
C15 C16 1.358(7) . ?
P1 F1 1.589(3) . ?
P1 F2 1.575(2) . ?
P1 F3 1.598(2) . ?
P1 F4 1.578(3) . ?
P1 F5 1.586(2) . ?
P1 F6 1.591(2) . ?

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 Re1 C1 36.68(13) . . ?
C2 Re1 C4 66.48(16) . . ?
C2 Re1 C5 78.23(14) . . ?
C2 Re1 C6 66.26(13) . . ?
C2 Re1 C7 110.43(14) . . ?
C2 Re1 C8 101.15(13) . . ?
C2 Re1 C9 116.19(14) . . ?
C2 Re1 C10 147.54(16) . . ?
C2 Re1 C11 174.63(13) . . ?
C2 Re1 C12 138.35(15) . . ?
C3 Re1 C1 65.94(14) . . ?
C3 Re1 C2 36.84(15) . . ?
C3 Re1 C4 37.07(15) . . ?
C3 Re1 C5 66.37(15) . . ?
C3 Re1 C6 78.40(14) . . ?
C3 Re1 C7 137.61(16) . . ?
C3 Re1 C8 109.51(15) . . ?
C3 Re1 C9 100.70(15) . . ?
C3 Re1 C10 116.44(16) . . ?
C3 Re1 C11 148.48(16) . . ?
C3 Re1 C12 173.87(14) . . ?
C4 Re1 C1 77.75(14) . . ?
C4 Re1 C6 66.27(13) . . ?
C4 Re1 C11 117.75(16) . . ?
C4 Re1 C12 148.99(16) . . ?
C5 Re1 C1 65.57(12) . . ?
C5 Re1 C4 36.71(13) . . ?
C5 Re1 C6 36.73(12) . . ?
C5 Re1 C10 110.86(14) . . ?
C5 Re1 C11 103.22(14) . . ?
C5 Re1 C12 118.46(15) . . ?
C6 Re1 C1 36.36(11) . . ?
C7 Re1 C1 102.99(13) . . ?
C7 Re1 C4 173.89(14) . . ?
C7 Re1 C5 149.09(15) . . ?
C7 Re1 C6 117.90(13) . . ?
C7 Re1 C8 36.79(15) . . ?
C7 Re1 C10 78.27(14) . . ?
C7 Re1 C11 65.68(15) . . ?
C7 Re1 C12 36.42(15) . . ?
C8 Re1 C1 117.44(13) . . ?
C8 Re1 C4 137.51(15) . . ?
C8 Re1 C5 173.95(13) . . ?
C8 Re1 C6 148.42(13) . . ?
C8 Re1 C10 66.47(14) . . ?
C8 Re1 C11 77.96(14) . . ?
C8 Re1 C12 65.99(15) . . ?
C9 Re1 C1 148.06(14) . . ?
C9 Re1 C4 109.74(15) . . ?
C9 Re1 C5 137.96(14) . . ?
C9 Re1 C6 174.52(12) . . ?
C9 Re1 C7 66.40(15) . . ?
C9 Re1 C8 37.00(14) . . ?
C9 Re1 C10 36.90(15) . . ?
C9 Re1 C11 66.24(14) . . ?
C9 Re1 C12 78.21(14) . . ?
C10 Re1 C1 174.97(13) . . ?
C10 Re1 C4 101.52(16) . . ?
C10 Re1 C6 138.78(14) . . ?
C10 Re1 C11 36.89(15) . . ?
C10 Re1 C12 66.24(15) . . ?
C11 Re1 C1 139.16(13) . . ?
C11 Re1 C6 111.77(13) . . ?
C12 Re1 C1 111.87(13) . . ?
C12 Re1 C6 103.26(13) . . ?
C12 Re1 C11 36.45(14) . . ?
C13 N1 C1 125.6(3) . . ?
C16 N1 C1 126.1(3) . . ?
C16 N1 C13 108.3(3) . . ?
N1 C1 Re1 129.4(2) . . ?
N1 C1 C2 120.9(3) . . ?
N1 C1 C6 119.8(3) . . ?
C2 C1 Re1 69.43(19) . . ?
C6 C1 Re1 70.43(18) . . ?
C6 C1 C2 119.2(3) . . ?
C1 C2 Re1 73.89(19) . . ?
C3 C2 Re1 71.4(2) . . ?
C3 C2 C1 120.5(3) . . ?
C2 C3 Re1 71.7(2) . . ?
C2 C3 C4 120.2(4) . . ?
C4 C3 Re1 72.2(2) . . ?
C3 C4 Re1 70.8(2) . . ?
C5 C4 Re1 71.50(19) . . ?
C5 C4 C3 119.3(4) . . ?
C4 C5 Re1 71.8(2) . . ?
C4 C5 C6 120.7(3) . . ?
C6 C5 Re1 72.06(18) . . ?
C1 C6 Re1 73.21(18) . . ?
C5 C6 Re1 71.21(18) . . ?
C5 C6 C1 120.0(3) . . ?
C8 C7 Re1 71.7(2) . . ?
C12 C7 Re1 72.3(2) . . ?
C12 C7 C8 120.6(3) . . ?
C7 C8 Re1 71.5(2) . . ?
C7 C8 C9 119.8(3) . . ?
C9 C8 Re1 71.43(19) . . ?
C8 C9 Re1 71.57(19) . . ?
C10 C9 Re1 71.8(2) . . ?
C10 C9 C8 119.9(4) . . ?
C9 C10 Re1 71.3(2) . . ?
C9 C10 C11 119.4(3) . . ?
C11 C10 Re1 71.8(2) . . ?
C10 C11 Re1 71.3(2) . . ?
C12 C11 Re1 71.7(2) . . ?
C12 C11 C10 120.4(3) . . ?
C7 C12 Re1 71.3(2) . . ?
C7 C12 C11 120.0(4) . . ?
C11 C12 Re1 71.8(2) . . ?
C14 C13 N1 107.9(4) . . ?
C13 C14 C15 107.6(4) . . ?
C16 C15 C14 108.4(4) . . ?
C15 C16 N1 107.9(4) . . ?
F1 P1 F3 89.56(16) . . ?
F1 P1 F6 89.98(16) . . ?
F2 P1 F1 90.0(2) . . ?
F2 P1 F3 89.77(13) . . ?
F2 P1 F4 90.32(19) . . ?
F2 P1 F5 179.73(14) . . ?
F2 P1 F6 90.53(14) . . ?
F4 P1 F1 179.62(16) . . ?
F4 P1 F3 90.55(16) . . ?
F4 P1 F5 89.86(19) . . ?
F4 P1 F6 89.90(16) . . ?
F5 P1 F1 89.78(19) . . ?
F5 P1 F3 90.02(13) . . ?
F5 P1 F6 89.68(14) . . ?
F6 P1 F3 179.46(13) . . ?

_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 1.241
_oxdiff_exptl_absorpt_empirical_full_min 0.811
####################################################################### 
# 
# 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_dhv_11_10_17
_database_code_depnum_ccdc_archive 'CCDC 1957338'
loop_
_audit_author_name
_audit_author_address
'Bernhard Spingler'
;Department of Chemistry, University of Zurich, Switzerland
Switzerland
;
_audit_update_record             
;
2019-10-03 deposited with the CCDC.	2020-04-03 downloaded from the CCDC.
;
_audit_creation_date             2019-09-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'F6 P, C16 H14 N3'
_chemical_formula_sum            'C16 H14 F6 N3 P'
_chemical_formula_weight         393.27
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H20 N3 F6 P'
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'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.25190(8)
_cell_length_b                   8.61633(7)
_cell_length_c                   21.15676(20)
_cell_angle_alpha                90
_cell_angle_beta                 101.9367(9)
_cell_angle_gamma                90
_cell_volume                     1650.09(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18661
_cell_measurement_temperature    183.00(10)
_cell_measurement_theta_max      78.9280
_cell_measurement_theta_min      4.2560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.142
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             800
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0480
4 -1 -11 0.0604
0 6 0 0.1341
0 0 13 0.0072
0 0 -13 0.0312
2 -5 -6 0.1418
-5 0 -5 0.0363
2 -2 -13 0.0812
-5 2 6 0.0652
-6 0 3 0.0265
6 0 -6 0.0551
4 -4 -2 0.1083
-4 2 -6 0.0707
-1 -4 10 0.0939

_exptl_crystal_size_max          0.295
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.038
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0006 0.0005 -0.0024 -0.0855 0.1266 0.0751
4.3581 -1.2387 -10.8161 -0.4968 0.7229 -0.4802
0.0752 5.5921 -0.1059 -0.7361 -0.6291 0.2497
-0.0657 -0.3158 13.4422 0.4022 -0.0092 0.9155
0.0657 0.3158 -13.4422 -0.4022 0.0092 -0.9155
1.9969 -4.9969 -5.9971 0.3206 0.8402 -0.4915
-5.0042 -0.0021 -4.9818 0.2954 -0.6196 -0.7226
1.9971 -1.9972 -12.9886 -0.2543 0.5167 -0.8428
-5.0005 1.9963 6.0045 0.3259 -0.8776 0.1314
-6.0030 -0.0033 3.0107 0.5922 -0.7678 -0.2420
6.0024 0.0036 -6.0070 -0.6714 0.7759 0.0337
3.9996 -3.9966 -2.0069 0.1252 0.9684 -0.0186
-4.0026 1.9979 -5.9831 -0.0765 -0.7185 -0.6271
-1.0008 -4.0002 9.9903 0.8696 0.3029 0.4396

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27074
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.657
_diffrn_reflns_theta_min         4.272
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      183.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00  66.00   0.50    0.40    --   49.87  57.00  60.00   62
  2  ω    127.00 155.00   0.50    1.60    --  110.00  45.00 120.00   56
  3  ω     35.00  61.00   0.50    1.60    --  110.00 -30.00 150.00   52
  4  ω     98.00 154.00   0.50    1.60    --  110.00  45.00 150.00  112
  5  ω    -10.00  28.00   0.50    0.40    --  -49.87  19.00 150.00   76
  6  ω    -70.00 -44.00   0.50    1.60    --  -88.50  60.00 137.73   52
  7  ω    -64.00 -24.00   0.50    0.40    --  -49.87  19.00 150.00   80
  8  ω     33.00  59.00   0.50    1.60    --  110.00 -45.00  18.07   52
  9  ω     50.00  76.00   0.50    1.60    --  110.00 -45.00  60.00   52
 10  ω     43.00  69.00   0.50    1.60    --  110.00 -30.00  60.00   52
 11  ω     35.00  61.00   0.50    1.60    --  110.00 -49.00  52.05   52
 12  ω     39.00  65.00   0.50    1.60    --  110.00 -30.00 120.00   52
 13  ω     44.00  99.00   0.50    1.60    --  110.00 -59.00  16.99  110
 14  ω     38.00  93.00   0.50    1.60    --  110.00 -60.00  -4.16  110
 15  ω     68.00  93.00   0.50    1.60    --  110.00 -60.00 -62.00   50
 16  ω     35.00  69.00   0.50    1.60    --  110.00 -30.00-120.00   68
 17  ω     41.00  67.00   0.50    1.60    --  110.00 -30.00-180.00   52
 18  ω     35.00  67.00   0.50    1.60    --  110.00 -30.00-150.00   64
 19  ω     40.00 100.00   0.50    1.60    --  110.00 -59.00 -89.59  120
 20  ω     62.00  88.00   0.50    1.60    --  110.00 -60.00 -31.08   52
 21  ω     66.00  94.00   0.50    1.60    --  110.00 -57.00  48.82   56
 22  ω     37.00  63.00   0.50    1.60    --  110.00 -57.00  48.82   52
 23  ω     33.00  67.00   0.50    1.60    --  110.00 -30.00 -30.00   68
 24  ω     42.00  68.00   0.50    1.60    --  110.00 -45.00-180.00   52
 25  ω     38.00  63.00   0.50    1.60    --  110.00 -60.00 -62.00   50
 26  ω    -22.00  27.00   0.50    0.40    --   49.87 -57.00  90.00   98
 27  ω   -130.00 -40.00   0.50    0.40    --  -49.87 -19.00 -30.00  180
 28  ω    -66.00 -33.00   0.50    0.40    --  -49.87 -57.00   0.00   66
 29  ω    -97.00 -56.00   0.50    0.40    --  -49.87 -57.00  60.00   82
 30  ω   -106.00 -35.00   0.50    0.40    --  -49.87 -38.00-120.00  142
 31  ω    -61.00 -34.00   0.50    0.40    --  -49.87 -57.00 -30.00   54
 32  ω     95.00 121.00   0.50    0.40    --   49.87  57.00  90.00   52
 33  ω     36.00  61.00   0.50    0.40    --   49.87  57.00 120.00   50
 34  ω     34.00  59.00   0.50    0.40    --   49.87  57.00  90.00   50
 35  ω     29.00  56.00   0.50    0.40    --   49.87 -57.00 -30.00   54
 36  ω     -3.00  25.00   0.50    0.40    --   49.87 -57.00 -30.00   56
 37  ω    -99.00 -73.00   0.50    1.60    --  -88.50 -60.00  -4.23   52
 38  ω    -98.00 -72.00   0.50    1.60    --  -88.50 -59.00  62.37   52
 39  ω    -99.00 -73.00   0.50    1.60    --  -88.50 -60.00 -20.81   52
 40  ω    -98.00 -72.00   0.50    1.60    --  -88.50 -60.00  32.71   52
 41  ω    -96.00 -71.00   0.50    1.60    --  -88.50 -60.00  46.36   50
 42  ω    -99.00 -73.00   0.50    1.60    --  -88.50 -60.00  73.55   52
 43  ω    -99.00 -73.00   0.50    1.60    --  -88.50 -54.00  -5.63   52
 44  ω    -97.00 -72.00   0.50    1.60    --  -88.50 -59.00  34.42   50
 45  ω   -101.00 -75.00   0.50    1.60    --  -88.50 -60.00  27.64   52
 46  ω    -98.00 -72.00   0.50    1.60    --  -88.50 -56.00  42.23   52
 47  ω    -98.00 -72.00   0.50    1.60    --  -88.50 -59.00  11.61   52
 48  ω   -100.00 -72.00   0.50    1.60    --  -88.50 -56.00 -21.32   56
 49  ω    -99.00 -73.00   0.50    1.60    --  -88.50 -58.00  16.43   52
 50  ω   -151.00-125.00   0.50    1.60    --  -88.50 -59.00  11.61   52
 51  ω     80.00 106.00   0.50    1.60    --  110.00 -60.00  41.01   52
 52  ω     34.00  77.00   0.50    1.60    --  110.00 -45.00 -60.00   86
 53  ω    100.00 165.00   0.50    1.60    --  110.00  15.00-120.00  130
 54  ω     66.00 100.00   0.50    1.60    --  110.00 -59.00  90.20   68
 55  ω     97.00 123.00   0.50    1.60    --  110.00  45.00  60.00   52
 56  ω     47.00 101.00   0.50    1.60    --  110.00 -60.00-105.45  108
 57  ω     65.00  90.00   0.50    1.60    --  110.00 -57.00-140.15   50
 58  ω     95.00 157.00   0.50    1.60    --  110.00  47.00  88.57  124
 59  ω    129.00 172.00   0.50    1.60    --  110.00  28.00-104.00   86
 60  ω     94.00 119.00   0.50    1.60    --  110.00  60.00  15.80   50
 61  ω     78.00 104.00   0.50    1.60    --  110.00 -60.00 -36.64   52
 62  ω    146.00 175.00   0.50    1.60    --  110.00  30.00 -60.00   58
 63  ω     96.00 125.00   0.50    1.60    --  110.00  45.00  30.00   58
 64  ω    100.00 144.00   0.50    1.60    --  110.00  45.00-180.00   88
 65  ω    102.00 127.00   0.50    1.60    --  110.00  30.00 -60.00   50
 66  ω     95.00 121.00   0.50    1.60    --  110.00  46.00  49.90   52
 67  ω     70.00  96.00   0.50    1.60    --  110.00 -58.00 124.57   52
 68  ω     41.00  68.00   0.50    1.60    --  110.00 -30.00 -60.00   54
 69  ω     42.00  70.00   0.50    1.60    --  110.00 -58.00 110.21   56
 70  ω     33.00 123.00   0.50    0.40    --   49.87  57.00-180.00  180
;
_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      -0.0853098000
_diffrn_orient_matrix_UB_12      -0.1299877000
_diffrn_orient_matrix_UB_13      0.0264461000
_diffrn_orient_matrix_UB_21      0.1265873000
_diffrn_orient_matrix_UB_22      -0.1142549000
_diffrn_orient_matrix_UB_23      -0.0027470000
_diffrn_orient_matrix_UB_31      0.0751654000
_diffrn_orient_matrix_UB_32      0.0449535000
_diffrn_orient_matrix_UB_33      0.0695322000
_diffrn_oxdiff_digest_frames     
;
01d544bddcc678c9d7b3430a412c175b170477292a9
;
_diffrn_oxdiff_digest_hkl        
;
0148ac9a3a63f62afa6f41af54accc4267a7c7
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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                3257
_reflns_number_total             3462
_reflns_odcompleteness_completeness 97.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3462
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0506
_refine_ls_restrained_S_all      1.091
_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)+(0.0757P)²+1.2406P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1475
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C16(H16)
;
_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
P1 P 0.74609(6) 0.77174(6) 0.56949(2) 0.03334(18) Uani 1 1 d . . . . .
F1 F 0.63017(18) 0.64454(18) 0.53277(7) 0.0553(4) Uani 1 1 d . . . . .
F2 F 0.8126(2) 0.7867(2) 0.50638(8) 0.0719(5) Uani 1 1 d . . . . .
F3 F 0.8613(2) 0.6374(2) 0.59493(10) 0.0773(6) Uani 1 1 d . . . . .
F4 F 0.85939(19) 0.8960(2) 0.60599(8) 0.0665(5) Uani 1 1 d . . . . .
F5 F 0.6777(3) 0.7542(3) 0.63173(9) 0.0876(7) Uani 1 1 d . . . . .
F6 F 0.6309(2) 0.9038(2) 0.54327(10) 0.0772(6) Uani 1 1 d . . . . .
N1 N 0.60010(19) 0.41775(19) 0.32964(8) 0.0326(4) Uani 1 1 d . . . . .
N2 N 0.6801(2) 0.4042(2) 0.44270(8) 0.0355(4) Uani 1 1 d . . . . .
H2 H 0.625(3) 0.505(4) 0.4400(15) 0.064(9) Uiso 1 1 d . . . . .
N3 N 0.5302(2) 0.6307(2) 0.38564(8) 0.0348(4) Uani 1 1 d . . . . .
C1 C 0.5947(2) 0.3412(2) 0.26807(9) 0.0319(4) Uani 1 1 d . . . . .
C2 C 0.4827(3) 0.2366(3) 0.24564(11) 0.0394(5) Uani 1 1 d . . . . .
H2A H 0.410887 0.213612 0.270499 0.047 Uiso 1 1 calc R . . . .
C3 C 0.4766(3) 0.1655(3) 0.18617(11) 0.0464(5) Uani 1 1 d . . . . .
H3 H 0.400808 0.092466 0.170382 0.056 Uiso 1 1 calc R . . . .
C4 C 0.5808(3) 0.2008(3) 0.14990(11) 0.0460(6) Uani 1 1 d . . . . .
H4 H 0.575789 0.152769 0.109077 0.055 Uiso 1 1 calc R . . . .
C5 C 0.6919(3) 0.3055(3) 0.17298(11) 0.0437(5) Uani 1 1 d . . . . .
H5 H 0.763189 0.329363 0.147943 0.052 Uiso 1 1 calc R . . . .
C6 C 0.7002(2) 0.3763(2) 0.23264(10) 0.0379(5) Uani 1 1 d . . . . .
H6 H 0.777186 0.447747 0.248802 0.046 Uiso 1 1 calc R . . . .
C7 C 0.5277(2) 0.5626(2) 0.32873(9) 0.0314(4) Uani 1 1 d . . . . .
C8 C 0.4602(2) 0.6317(2) 0.27035(10) 0.0361(4) Uani 1 1 d . . . . .
H8 H 0.456830 0.580231 0.230354 0.043 Uiso 1 1 calc R . . . .
C9 C 0.3987(3) 0.7764(3) 0.27250(12) 0.0425(5) Uani 1 1 d . . . . .
H9 H 0.353993 0.827116 0.233464 0.051 Uiso 1 1 calc R . . . .
C10 C 0.4015(3) 0.8490(3) 0.33137(12) 0.0437(5) Uani 1 1 d . . . . .
H10 H 0.358832 0.948713 0.333399 0.052 Uiso 1 1 calc R . . . .
C11 C 0.4683(3) 0.7716(2) 0.38670(11) 0.0395(5) Uani 1 1 d . . . . .
H11 H 0.470646 0.819793 0.427291 0.047 Uiso 1 1 calc R . . . .
C12 C 0.6749(2) 0.3415(2) 0.38427(10) 0.0324(4) Uani 1 1 d . . . . .
C13 C 0.7475(3) 0.1997(3) 0.38119(11) 0.0425(5) Uani 1 1 d . . . . .
H13 H 0.748491 0.152953 0.340608 0.051 Uiso 1 1 calc R . . . .
C14 C 0.8170(3) 0.1292(3) 0.43737(12) 0.0481(6) Uani 1 1 d . . . . .
H14 H 0.866376 0.033183 0.435388 0.058 Uiso 1 1 calc R . . . .
C15 C 0.8164(3) 0.1954(3) 0.49699(12) 0.0456(5) Uani 1 1 d . . . . .
H15 H 0.862287 0.144923 0.535907 0.055 Uiso 1 1 calc R . . . .
C16 C 0.7483(3) 0.3345(3) 0.49807(10) 0.0422(5) Uani 1 1 d . . . . .
H16 H 0.748486 0.383564 0.538299 0.051 Uiso 1 1 calc R . . . .


_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
P1 F1 1.6156(16) . ?
P1 F2 1.5868(17) . ?
P1 F3 1.5899(17) . ?
P1 F4 1.5832(17) . ?
P1 F5 1.5817(18) . ?
P1 F6 1.5788(17) . ?
N1 C1 1.452(2) . ?
N1 C7 1.415(2) . ?
N1 C12 1.384(3) . ?
N2 H2 1.00(3) . ?
N2 C12 1.341(3) . ?
N2 C16 1.351(3) . ?
N3 C7 1.335(3) . ?
N3 C11 1.345(3) . ?
C1 C2 1.381(3) . ?
C1 C6 1.381(3) . ?
C2 H2A 0.9500 . ?
C2 C3 1.390(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.397(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.376(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.377(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.403(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.371(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.357(3) . ?
C16 H16 0.9500 . ?

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
F2 P1 F1 89.12(9) . . ?
F2 P1 F3 89.68(11) . . ?
F3 P1 F1 90.05(10) . . ?
F4 P1 F1 179.56(9) . . ?
F4 P1 F2 91.31(10) . . ?
F4 P1 F3 89.85(10) . . ?
F5 P1 F1 89.74(10) . . ?
F5 P1 F2 178.86(11) . . ?
F5 P1 F3 90.25(12) . . ?
F5 P1 F4 89.83(11) . . ?
F6 P1 F1 89.27(9) . . ?
F6 P1 F2 89.83(11) . . ?
F6 P1 F3 179.16(10) . . ?
F6 P1 F4 90.84(10) . . ?
F6 P1 F5 90.24(13) . . ?
C7 N1 C1 117.40(16) . . ?
C12 N1 C1 116.88(16) . . ?
C12 N1 C7 125.72(17) . . ?
C12 N2 H2 112.0(18) . . ?
C12 N2 C16 122.81(19) . . ?
C16 N2 H2 125.1(18) . . ?
C7 N3 C11 118.93(18) . . ?
C2 C1 N1 119.26(18) . . ?
C2 C1 C6 121.34(19) . . ?
C6 C1 N1 119.39(19) . . ?
C1 C2 H2A 120.5 . . ?
C1 C2 C3 119.1(2) . . ?
C3 C2 H2A 120.5 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.1(2) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(2) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 119.0(2) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
N3 C7 N1 117.09(17) . . ?
N3 C7 C8 122.09(18) . . ?
C8 C7 N1 120.79(18) . . ?
C7 C8 H8 121.0 . . ?
C9 C8 C7 118.0(2) . . ?
C9 C8 H8 121.0 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.4(2) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 121.1 . . ?
C11 C10 C9 117.8(2) . . ?
C11 C10 H10 121.1 . . ?
N3 C11 C10 122.7(2) . . ?
N3 C11 H11 118.6 . . ?
C10 C11 H11 118.6 . . ?
N1 C12 C13 122.44(19) . . ?
N2 C12 N1 119.68(18) . . ?
N2 C12 C13 117.88(19) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.3(2) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.2(2) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 121.0 . . ?
C16 C15 C14 117.9(2) . . ?
C16 C15 H15 121.0 . . ?
N2 C16 C15 120.9(2) . . ?
N2 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?

_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 1.467
_oxdiff_exptl_absorpt_empirical_full_min 0.746
####################################################################### 
# 
# 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_gim230216
_database_code_depnum_ccdc_archive 'CCDC 1957334'
loop_
_audit_author_name
_audit_author_address
'Bernhard Spingler'
'Department of Chemistry, University of Zurich, Switzerland'
_audit_update_record             
;
2019-10-03 deposited with the CCDC.	2020-04-03 downloaded from the CCDC.
;
_audit_creation_date             2018-04-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H10 Cl2 Re, F6 P'
_chemical_formula_sum            'C12 H10 Cl2 F6 P Re'
_chemical_formula_weight         556.27
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 H10 Cl2 F6 P Re'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.7827(4)
_cell_length_b                   11.5752(3)
_cell_length_c                   14.4118(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.847(3)
_cell_angle_gamma                90
_cell_volume                     1457.50(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5919
_cell_measurement_temperature    183.05(10)
_cell_measurement_theta_max      37.6940
_cell_measurement_theta_min      2.8800
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.870
_exptl_absorpt_correction_T_max  0.312
_exptl_absorpt_correction_T_min  0.084
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.535
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1040
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-11 1 -8 0.1347
11 -1 8 0.1347
0 16 0 0.0732
0 -16 0 0.0762
-9 3 -12 0.1561
-11 -1 12 0.1308
11 1 -12 0.1410
9 -10 -6 0.1452
-10 8 8 0.1379
-9 -1 15 0.1447
3 3 -20 0.2206
12 1 -4 0.1145
10 9 -7 0.1333
-12 -4 5 0.1376
-12 -2 -3 0.1383
-1 -1 20 0.2134

_exptl_crystal_size_max          0.472
_exptl_crystal_size_mid          0.261
_exptl_crystal_size_min          0.149
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-11.0000 1.0000 -8.0000 -0.6632 0.7547 0.1421
11.0000 -1.0000 8.0000 0.6632 -0.7547 -0.1421
0.0000 16.0000 -0.0000 -0.1962 -0.2661 0.9230
-0.0000 -16.0000 0.0000 0.1962 0.2661 -0.9230
-9.0000 3.0000 -12.0000 -0.4777 0.8192 0.3303
-11.0000 -1.0000 12.0000 -0.9749 -0.0849 -0.2965
11.0000 1.0000 -12.0000 0.9749 0.0849 0.2965
9.0000 -10.0000 -6.0000 0.8661 0.0828 -0.4432
-10.0000 8.0000 8.0000 -0.9466 -0.0984 0.2914
-9.0000 -1.0000 15.0000 -0.8825 -0.2926 -0.3369
3.0000 3.0000 -20.0000 0.5136 0.7078 0.5086
12.0000 1.0000 -4.0000 0.9118 -0.3026 0.1713
10.0000 9.0000 -7.0000 0.7213 -0.2280 0.6731
-12.0000 -4.0000 5.0000 -0.8918 0.3089 -0.3605
-12.0000 -2.0000 -3.0000 -0.7819 0.6247 -0.1158
-1.0000 -1.0000 20.0000 -0.3953 -0.8178 -0.3850

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11219
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.313
_diffrn_reflns_theta_min         2.842
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      183.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_detector_type            Ruby
_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     30.00  61.00   1.00   20.00    --   32.65 -57.00-150.00   31
  2  ω    -26.00  59.00   1.00   20.00    --   32.65 -38.00   0.00   85
  3  ω      6.00  58.00   1.00   20.00    --   32.65 -57.00-180.00   52
  4  ω      9.00 109.00   1.00   20.00    --   32.65  38.00-180.00  100
  5  ω    -66.00 -16.00   1.00   20.00    --  -31.40 -38.00-180.00   50
  6  ω    -53.00  -6.00   1.00   20.00    --  -31.40 -57.00 150.00   47
  7  ω    -33.00  -8.00   1.00   20.00    --  -31.40 -57.00-150.00   25
  8  ω    -41.00 -16.00   1.00   20.00    --   32.65 -38.00-180.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0714039000
_diffrn_orient_matrix_UB_12      -0.0122651000
_diffrn_orient_matrix_UB_13      -0.0168104000
_diffrn_orient_matrix_UB_21      -0.0383781000
_diffrn_orient_matrix_UB_22      -0.0166338000
_diffrn_orient_matrix_UB_23      -0.0436417000
_diffrn_orient_matrix_UB_31      0.0040790000
_diffrn_orient_matrix_UB_32      0.0576898000
_diffrn_orient_matrix_UB_33      -0.0161635000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3314
_reflns_number_total             3528
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.23
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.699
_refine_diff_density_min         -1.702
_refine_diff_density_rms         0.209
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         3528
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0236
_refine_ls_restrained_S_all      1.110
_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)+(0.0238P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0548
_refine_ls_wR_factor_ref         0.0560
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.500000 0.07514(2) 0.250000 0.01694(4) Uani 1 2 d S T P . .
C1 C 0.5694(3) -0.0448(2) 0.14072(16) 0.0223(4) Uani 1 1 d . . . . .
C2 C 0.7018(3) 0.0074(3) 0.18445(19) 0.0300(5) Uani 1 1 d . . . . .
H2 H 0.784214 -0.038707 0.211532 0.036 Uiso 1 1 calc R . . . .
C3 C 0.7115(4) 0.1285(3) 0.1878(2) 0.0425(8) Uani 1 1 d . . . . .
H3 H 0.800709 0.164651 0.217352 0.051 Uiso 1 1 calc R . . . .
C4 C 0.5883(5) 0.1971(2) 0.1472(2) 0.0467(10) Uani 1 1 d . . . . .
H4 H 0.596046 0.278954 0.148743 0.056 Uiso 1 1 calc R . . . .
C5 C 0.4555(5) 0.1447(2) 0.10495(18) 0.0381(7) Uani 1 1 d . . . . .
H5 H 0.372428 0.190748 0.078889 0.046 Uiso 1 1 calc R . . . .
C6 C 0.4453(3) 0.0225(2) 0.10112(16) 0.0265(5) Uani 1 1 d . . . . .
H6 H 0.355776 -0.013724 0.072146 0.032 Uiso 1 1 calc R . . . .
F1 F -0.1259(2) 0.09959(14) 0.00217(14) 0.0346(4) Uani 1 1 d . . . . .
F2 F 0.1251(2) 0.09407(13) -0.02310(15) 0.0353(4) Uani 1 1 d . . . . .
F3 F 0.0479(2) 0.01812(16) 0.10959(12) 0.0396(4) Uani 1 1 d . . . . .
P1 P 0.000000 0.000000 0.000000 0.02098(15) Uani 1 2 d S T P . .
Cl1 Cl 0.55642(11) -0.19318(5) 0.13298(5) 0.03788(17) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C1 2.230(2) . ?
Re1 C1 2.230(2) 2_655 ?
Re1 C2 2.234(3) . ?
Re1 C2 2.234(3) 2_655 ?
Re1 C3 2.230(3) 2_655 ?
Re1 C3 2.230(3) . ?
Re1 C4 2.241(3) 2_655 ?
Re1 C4 2.241(3) . ?
Re1 C5 2.237(3) . ?
Re1 C5 2.237(3) 2_655 ?
Re1 C6 2.235(2) . ?
Re1 C6 2.235(2) 2_655 ?
C1 C2 1.401(4) . ?
C1 C6 1.412(4) . ?
C1 Cl1 1.725(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.406(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.419(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.398(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.417(4) . ?
C6 H6 0.9500 . ?
F1 P1 1.5996(16) . ?
F2 P1 1.6054(17) . ?
F3 P1 1.6063(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
C1 Re1 C1 103.03(12) . 2_655 ?
C1 Re1 C2 111.46(10) 2_655 . ?
C1 Re1 C2 111.46(10) . 2_655 ?
C1 Re1 C2 36.59(10) . . ?
C1 Re1 C2 36.59(10) 2_655 2_655 ?
C1 Re1 C4 175.32(13) 2_655 . ?
C1 Re1 C4 77.72(10) 2_655 2_655 ?
C1 Re1 C4 175.32(13) . 2_655 ?
C1 Re1 C4 77.72(10) . . ?
C1 Re1 C5 148.16(12) 2_655 . ?
C1 Re1 C5 148.16(12) . 2_655 ?
C1 Re1 C5 66.31(10) . . ?
C1 Re1 C5 66.31(10) 2_655 2_655 ?
C1 Re1 C6 36.87(10) . . ?
C1 Re1 C6 36.87(10) 2_655 2_655 ?
C1 Re1 C6 117.45(9) . 2_655 ?
C1 Re1 C6 117.45(10) 2_655 . ?
C2 Re1 C2 138.88(16) . 2_655 ?
C2 Re1 C4 66.35(13) . . ?
C2 Re1 C4 147.51(15) . 2_655 ?
C2 Re1 C4 66.35(13) 2_655 2_655 ?
C2 Re1 C4 147.51(15) 2_655 . ?
C2 Re1 C5 78.56(12) . . ?
C2 Re1 C5 116.81(13) . 2_655 ?
C2 Re1 C5 116.81(13) 2_655 . ?
C2 Re1 C5 78.56(12) 2_655 2_655 ?
C2 Re1 C6 66.45(10) . . ?
C2 Re1 C6 66.45(10) 2_655 2_655 ?
C2 Re1 C6 102.02(11) . 2_655 ?
C2 Re1 C6 102.02(11) 2_655 . ?
C3 Re1 C1 65.79(10) 2_655 2_655 ?
C3 Re1 C1 139.03(13) . 2_655 ?
C3 Re1 C1 139.03(13) 2_655 . ?
C3 Re1 C1 65.79(10) . . ?
C3 Re1 C2 36.71(13) . . ?
C3 Re1 C2 175.11(12) . 2_655 ?
C3 Re1 C2 36.71(13) 2_655 2_655 ?
C3 Re1 C2 175.11(12) 2_655 . ?
C3 Re1 C3 147.82(19) 2_655 . ?
C3 Re1 C4 116.70(14) 2_655 . ?
C3 Re1 C4 37.01(16) . . ?
C3 Re1 C4 116.71(14) . 2_655 ?
C3 Re1 C4 37.01(16) 2_655 2_655 ?
C3 Re1 C5 101.69(12) 2_655 . ?
C3 Re1 C5 101.69(12) . 2_655 ?
C3 Re1 C5 66.29(15) . . ?
C3 Re1 C5 66.29(15) 2_655 2_655 ?
C3 Re1 C6 78.22(11) 2_655 2_655 ?
C3 Re1 C6 78.22(11) . . ?
C3 Re1 C6 110.80(13) 2_655 . ?
C3 Re1 C6 110.80(13) . 2_655 ?
C4 Re1 C4 101.91(16) 2_655 . ?
C5 Re1 C4 110.60(11) . 2_655 ?
C5 Re1 C4 36.37(15) . . ?
C5 Re1 C4 110.61(11) 2_655 . ?
C5 Re1 C4 36.37(15) 2_655 2_655 ?
C5 Re1 C5 137.83(15) 2_655 . ?
C6 Re1 C4 65.91(11) 2_655 2_655 ?
C6 Re1 C4 138.70(13) 2_655 . ?
C6 Re1 C4 138.70(13) . 2_655 ?
C6 Re1 C4 65.91(11) . . ?
C6 Re1 C5 174.35(10) 2_655 . ?
C6 Re1 C5 174.35(10) . 2_655 ?
C6 Re1 C5 36.95(11) . . ?
C6 Re1 C5 36.95(11) 2_655 2_655 ?
C6 Re1 C6 148.39(13) 2_655 . ?
C2 C1 Re1 71.86(14) . . ?
C2 C1 C6 121.0(2) . . ?
C2 C1 Cl1 120.3(2) . . ?
C6 C1 Re1 71.74(13) . . ?
C6 C1 Cl1 118.7(2) . . ?
Cl1 C1 Re1 130.12(13) . . ?
Re1 C2 H2 128.8 . . ?
C1 C2 Re1 71.55(14) . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.3(3) . . ?
C3 C2 Re1 71.49(17) . . ?
C3 C2 H2 120.4 . . ?
Re1 C3 H3 128.7 . . ?
C2 C3 Re1 71.80(15) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(3) . . ?
C4 C3 Re1 71.92(19) . . ?
C4 C3 H3 119.9 . . ?
Re1 C4 H4 129.9 . . ?
C3 C4 Re1 71.07(16) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 Re1 71.65(16) . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.9 . . ?
Re1 C5 H5 128.7 . . ?
C4 C5 Re1 71.98(17) . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(3) . . ?
C6 C5 Re1 71.45(13) . . ?
C6 C5 H5 120.1 . . ?
Re1 C6 H6 129.0 . . ?
C1 C6 Re1 71.39(14) . . ?
C1 C6 C5 119.4(3) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 Re1 71.60(14) . . ?
C5 C6 H6 120.3 . . ?
F1 P1 F1 180.00(8) 5 . ?
F1 P1 F2 90.23(9) . . ?
F1 P1 F2 90.23(9) 5 5 ?
F1 P1 F2 89.77(9) . 5 ?
F1 P1 F2 89.77(9) 5 . ?
F1 P1 F3 90.06(10) 5 . ?
F1 P1 F3 90.06(10) . 5 ?
F1 P1 F3 89.94(10) . . ?
F1 P1 F3 89.94(10) 5 5 ?
F2 P1 F2 180.0 . 5 ?
F2 P1 F3 89.96(11) 5 5 ?
F2 P1 F3 90.04(11) . 5 ?
F2 P1 F3 89.96(11) . . ?
F2 P1 F3 90.04(11) 5 . ?
F3 P1 F3 180.0 . 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 -55.2(2) . . . . ?
Re1 C1 C6 C5 55.1(2) . . . . ?
Re1 C2 C3 C4 -55.3(2) . . . . ?
Re1 C3 C4 C5 -54.2(3) . . . . ?
Re1 C4 C5 C6 -55.1(2) . . . . ?
Re1 C5 C6 C1 -55.0(2) . . . . ?
C1 C2 C3 Re1 55.2(2) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C2 C1 C6 Re1 -54.5(2) . . . . ?
C2 C1 C6 C5 0.6(3) . . . . ?
C2 C3 C4 Re1 55.2(2) . . . . ?
C2 C3 C4 C5 1.1(4) . . . . ?
C3 C4 C5 Re1 53.9(2) . . . . ?
C3 C4 C5 C6 -1.2(4) . . . . ?
C4 C5 C6 Re1 55.4(2) . . . . ?
C4 C5 C6 C1 0.4(4) . . . . ?
C6 C1 C2 Re1 54.4(2) . . . . ?
C6 C1 C2 C3 -0.8(3) . . . . ?
Cl1 C1 C2 Re1 -126.44(17) . . . . ?
Cl1 C1 C2 C3 178.37(19) . . . . ?
Cl1 C1 C6 Re1 126.37(17) . . . . ?
Cl1 C1 C6 C5 -178.56(18) . . . . ?

_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 1.245
_oxdiff_exptl_absorpt_empirical_full_min 0.707
####################################################################### 
# 
# 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_dhv_16_10_17_160
_database_code_depnum_ccdc_archive 'CCDC 1957335'
loop_
_audit_author_name
_audit_author_address
'Bernhard Spingler'
;Department of Chemistry, University of Zurich, Switzerland
Switzerland
;
_audit_update_record             
;
2019-10-03 deposited with the CCDC.	2020-04-03 downloaded from the CCDC.
;
_audit_creation_date             2019-09-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H26 N6 Re, F6 P'
_chemical_formula_sum            'C32 H26 F6 N6 P Re'
_chemical_formula_weight         825.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H30 N6 Re P F6'
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           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                   14.62401(13)
_cell_length_b                   7.99651(7)
_cell_length_c                   25.03769(19)
_cell_angle_alpha                90
_cell_angle_beta                 102.4340(8)
_cell_angle_gamma                90
_cell_volume                     2859.26(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12622
_cell_measurement_temperature    160.00(10)
_cell_measurement_theta_max      79.1120
_cell_measurement_theta_min      3.6020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.513
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.383
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1616
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 15 0.0033
-1 1 -15 0.0313
-7 -4 0 0.0614
-3 5 5 0.0293
3 -5 -5 0.0313
4 4 4 0.0300
-9 1 3 0.0733
4 3 11 0.0129
0 1 15 0.0044
-7 -3 11 0.0498
-2 -5 1 0.0422
8 3 -1 0.0592
4 5 -1 0.0374
-1 5 -7 0.0364

_exptl_crystal_size_max          0.151
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.035
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.2173 -1.0693 14.9466 0.1767 -0.9516 -0.2513
-1.2173 1.0693 -14.9466 -0.1767 0.9516 0.2513
-6.5758 -3.6440 -0.2108 0.0283 -0.1455 0.9890
-2.6258 4.7874 5.2537 0.8339 0.2470 -0.4936
2.6258 -4.7874 -5.2537 -0.8339 -0.2470 0.4936
4.1772 4.3268 3.7689 0.2952 0.0864 -0.9515
-8.9939 0.9978 2.9921 0.7809 0.1933 0.5366
3.9934 3.0009 11.0063 0.3428 -0.4290 -0.9096
-0.0027 1.0006 14.9976 0.4871 -0.7214 -0.4151
-6.9940 -3.0005 10.9846 0.4081 -0.6818 0.7254
-1.9954 -4.9994 0.9887 -0.3945 -0.4732 0.7697
7.9919 3.0012 -0.9864 -0.2231 0.1083 -0.9983
3.9938 4.9999 -0.9867 0.2622 0.4151 -0.9298
-1.0014 4.9984 -6.9900 0.4422 0.8870 -0.4139

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_unetI/netI     0.0123
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            15828
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.341
_diffrn_reflns_theta_min         3.615
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  23.00   0.50    0.50    --  -49.87  57.00  90.00  178
  2  ω    -69.00  -9.00   0.50    2.00    --  -88.50  30.00 120.00  120
  3  ω    -66.00  23.00   0.50    0.50    --  -49.87  57.00 -60.00  178
  4  ω    -65.00  29.00   0.50    0.50    --  -49.87  38.00-150.00  188
  5  ω   -123.00 -33.00   0.50    0.50    --  -49.87 -57.00  90.00  180
  6  ω   -128.00 -35.00   0.50    0.50    --  -49.87 -38.00 -30.00  186
  7  ω   -123.00 -33.00   0.50    0.50    --  -49.87 -57.00-120.00  180
  8  ω   -123.00 -88.00   0.50    0.50    --  -49.87 -57.00 -60.00   70
  9  ω   -123.00 -33.00   0.50    0.50    --  -49.87 -57.00-180.00  180
 10  ω   -163.00 -73.00   0.50    2.00    --  -88.50 -52.00  -4.00  180
 11  ω     31.00  69.00   0.50    2.00    --  110.00 -30.00  60.00   76
 12  ω     94.00 178.00   0.50    2.00    --  110.00  15.00 120.00  168
 13  ω     94.00 178.00   0.50    2.00    --  110.00  15.00  60.00  168
 14  ω     96.00 178.00   0.50    2.00    --  110.00  45.00 -90.00  164
 15  ω     34.00  80.00   0.50    2.00    --  110.00 -48.00 -67.11   92
 16  ω     36.00  88.00   0.50    2.00    --  110.00 -53.00 -44.51  104
 17  ω     31.00  69.00   0.50    2.00    --  110.00 -30.00 -30.00   76
 18  ω     35.00  86.00   0.50    2.00    --  110.00 -52.00 -76.56  102
 19  ω     36.00  88.00   0.50    2.00    --  110.00 -53.00-156.99  104
 20  ω     34.00  79.00   0.50    2.00    --  110.00 -47.00   8.12   90
 21  ω     36.00  91.00   0.50    2.00    --  110.00 -55.00  17.34  110
 22  ω     35.00  86.00   0.50    2.00    --  110.00 -52.00 129.14  102
 23  ω     34.00  78.00   0.50    2.00    --  110.00 -46.00 166.17   88
 24  ω     31.00  69.00   0.50    2.00    --  110.00 -30.00 150.00   76
 25  ω     31.00  69.00   0.50    2.00    --  110.00 -30.00 120.00   76
 26  ω     34.00  78.00   0.50    2.00    --  110.00 -46.00  32.27   88
 27  ω     31.00  69.00   0.50    2.00    --  110.00 -30.00  30.00   76
;
_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      -0.0662370000
_diffrn_orient_matrix_UB_12      0.1103053000
_diffrn_orient_matrix_UB_13      0.0251064000
_diffrn_orient_matrix_UB_21      -0.0290213000
_diffrn_orient_matrix_UB_22      0.0954504000
_diffrn_orient_matrix_UB_23      -0.0544774000
_diffrn_orient_matrix_UB_31      -0.0800470000
_diffrn_orient_matrix_UB_32      -0.1258247000
_diffrn_orient_matrix_UB_33      -0.0192964000
_diffrn_oxdiff_digest_frames     
;
01a3164f8eeb2683439e392c03ab6644ce0340012d8
;
_diffrn_oxdiff_digest_hkl        
;
01f8426e76524db7162224e6209814f82f0912
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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                2976
_reflns_number_total             3055
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.880
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3055
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0277
_refine_ls_restrained_S_all      1.179
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0389P)²+9.6077P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0752
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C16(H16)
;
_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
Re1 Re 0.500000 0.500000 0.500000 0.02197(9) Uani 1 2 d S T P . .
P1 P 0.500000 0.41910(14) 0.750000 0.0231(2) Uani 1 2 d S T P . .
F1 F 0.500000 0.6192(4) 0.750000 0.0443(7) Uani 1 2 d S T P . .
F2 F 0.38937(14) 0.4184(3) 0.72830(11) 0.0523(6) Uani 1 1 d . . . . .
F3 F 0.500000 0.2196(3) 0.750000 0.0383(6) Uani 1 2 d S T P . .
F4 F 0.51381(19) 0.4189(3) 0.68855(8) 0.0517(6) Uani 1 1 d . . . . .
N1 N 0.69088(17) 0.6753(3) 0.58501(10) 0.0243(5) Uani 1 1 d . . . . .
N2 N 0.74838(18) 0.4070(4) 0.57236(11) 0.0300(6) Uani 1 1 d . . . . .
N3 N 0.69459(19) 0.9511(4) 0.61756(11) 0.0286(5) Uani 1 1 d . . . . .
C1 C 0.6226(2) 0.6772(4) 0.53580(11) 0.0225(6) Uani 1 1 d . . . . .
C2 C 0.5352(2) 0.7559(4) 0.53447(12) 0.0240(6) Uani 1 1 d . . . . .
H2 H 0.522254 0.799711 0.567325 0.029 Uiso 1 1 calc R . . . .
C3 C 0.4665(2) 0.7704(4) 0.48487(14) 0.0291(7) Uani 1 1 d . . . . .
H3 H 0.409136 0.826652 0.484533 0.035 Uiso 1 1 calc R . . . .
C4 C 0.4839(2) 0.7009(4) 0.43629(13) 0.0316(7) Uani 1 1 d . . . . .
H4 H 0.438331 0.709607 0.403047 0.038 Uiso 1 1 calc R . . . .
C5 C 0.5697(2) 0.6183(4) 0.43747(12) 0.0287(6) Uani 1 1 d . . . . .
H5 H 0.581608 0.571481 0.404775 0.034 Uiso 1 1 calc R . . . .
C6 C 0.6382(2) 0.6044(4) 0.48681(12) 0.0268(6) Uani 1 1 d . . . . .
H6 H 0.694855 0.546024 0.487094 0.032 Uiso 1 1 calc R . . . .
C7 C 0.7614(2) 0.5519(4) 0.59858(12) 0.0216(5) Uani 1 1 d . . . . .
C8 C 0.8410(2) 0.5882(4) 0.63933(12) 0.0260(6) Uani 1 1 d . . . . .
H8 H 0.849689 0.695546 0.655923 0.031 Uiso 1 1 calc R . . . .
C9 C 0.9063(2) 0.4630(5) 0.65449(14) 0.0303(7) Uani 1 1 d . . . . .
H9 H 0.960394 0.482466 0.682511 0.036 Uiso 1 1 calc R . . . .
C10 C 0.8931(2) 0.3096(4) 0.62892(13) 0.0305(7) Uani 1 1 d . . . . .
H10 H 0.936584 0.221105 0.639401 0.037 Uiso 1 1 calc R . . . .
C11 C 0.8144(2) 0.2885(4) 0.58752(14) 0.0346(7) Uani 1 1 d . . . . .
H11 H 0.806429 0.184573 0.568697 0.041 Uiso 1 1 calc R . . . .
C12 C 0.68155(19) 0.7904(4) 0.62738(12) 0.0235(6) Uani 1 1 d . . . . .
C13 C 0.6618(2) 0.7298(4) 0.67542(13) 0.0285(6) Uani 1 1 d . . . . .
H13 H 0.652045 0.613741 0.680072 0.034 Uiso 1 1 calc R . . . .
C14 C 0.6566(2) 0.8433(5) 0.71665(13) 0.0341(7) Uani 1 1 d . . . . .
H14 H 0.643906 0.806271 0.750377 0.041 Uiso 1 1 calc R . . . .
C15 C 0.6702(3) 1.0100(4) 0.70771(17) 0.0342(9) Uani 1 1 d . . . . .
H15 H 0.667240 1.090541 0.735199 0.041 Uiso 1 1 calc R . . . .
C16 C 0.6881(2) 1.0583(4) 0.65834(14) 0.0329(7) Uani 1 1 d . . . . .
H16 H 0.696447 1.174122 0.652465 0.039 Uiso 1 1 calc R . . . .


_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 2.310(3) 5_666 ?
Re1 C1 2.310(3) . ?
Re1 C2 2.237(3) . ?
Re1 C2 2.237(3) 5_666 ?
Re1 C3 2.231(3) 5_666 ?
Re1 C3 2.231(3) . ?
Re1 C4 2.241(3) 5_666 ?
Re1 C4 2.241(3) . ?
Re1 C5 2.252(3) 5_666 ?
Re1 C5 2.252(3) . ?
Re1 C6 2.275(3) 5_666 ?
Re1 C6 2.275(3) . ?
P1 F1 1.600(3) . ?
P1 F2 1.592(2) . ?
P1 F2 1.592(2) 2_656 ?
P1 F3 1.596(3) . ?
P1 F4 1.594(2) 2_656 ?
P1 F4 1.594(2) . ?
N1 C1 1.409(3) . ?
N1 C7 1.415(4) . ?
N1 C12 1.433(4) . ?
N2 C7 1.325(4) . ?
N2 C11 1.348(4) . ?
N3 C12 1.330(4) . ?
N3 C16 1.352(4) . ?
C1 C2 1.419(4) . ?
C1 C6 1.419(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.424(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.409(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.413(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.418(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.404(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.380(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.384(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.374(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.373(6) . ?
C16 H16 0.9500 . ?

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 180.0 . 5_666 ?
C2 Re1 C1 36.33(10) 5_666 5_666 ?
C2 Re1 C1 143.67(10) 5_666 . ?
C2 Re1 C1 143.67(10) . 5_666 ?
C2 Re1 C1 36.33(10) . . ?
C2 Re1 C2 180.0 . 5_666 ?
C2 Re1 C4 113.64(11) . 5_666 ?
C2 Re1 C4 66.36(11) . . ?
C2 Re1 C4 113.64(11) 5_666 . ?
C2 Re1 C4 66.36(11) 5_666 5_666 ?
C2 Re1 C5 102.53(12) . 5_666 ?
C2 Re1 C5 77.47(12) . . ?
C2 Re1 C5 102.53(12) 5_666 . ?
C2 Re1 C5 77.47(12) 5_666 5_666 ?
C2 Re1 C6 114.67(11) . 5_666 ?
C2 Re1 C6 114.67(11) 5_666 . ?
C2 Re1 C6 65.33(11) . . ?
C2 Re1 C6 65.33(11) 5_666 5_666 ?
C3 Re1 C1 66.14(11) 5_666 5_666 ?
C3 Re1 C1 66.14(11) . . ?
C3 Re1 C1 113.86(11) 5_666 . ?
C3 Re1 C1 113.86(11) . 5_666 ?
C3 Re1 C2 37.18(11) . . ?
C3 Re1 C2 142.82(11) . 5_666 ?
C3 Re1 C2 37.18(11) 5_666 5_666 ?
C3 Re1 C2 142.82(11) 5_666 . ?
C3 Re1 C3 180.0 5_666 . ?
C3 Re1 C4 143.26(13) 5_666 . ?
C3 Re1 C4 36.74(13) . . ?
C3 Re1 C4 143.26(13) . 5_666 ?
C3 Re1 C4 36.74(13) 5_666 5_666 ?
C3 Re1 C5 114.17(13) . 5_666 ?
C3 Re1 C5 65.84(13) 5_666 5_666 ?
C3 Re1 C5 65.83(13) . . ?
C3 Re1 C5 114.17(13) 5_666 . ?
C3 Re1 C6 77.84(12) 5_666 5_666 ?
C3 Re1 C6 77.84(12) . . ?
C3 Re1 C6 102.16(12) 5_666 . ?
C3 Re1 C6 102.16(12) . 5_666 ?
C4 Re1 C1 77.90(11) . . ?
C4 Re1 C1 102.10(11) . 5_666 ?
C4 Re1 C1 102.10(11) 5_666 . ?
C4 Re1 C1 77.90(11) 5_666 5_666 ?
C4 Re1 C4 180.0 . 5_666 ?
C4 Re1 C5 143.35(12) . 5_666 ?
C4 Re1 C5 143.35(12) 5_666 . ?
C4 Re1 C5 36.65(12) . . ?
C4 Re1 C5 36.65(12) 5_666 5_666 ?
C4 Re1 C6 113.95(12) . 5_666 ?
C4 Re1 C6 66.05(12) . . ?
C4 Re1 C6 113.95(12) 5_666 . ?
C4 Re1 C6 66.05(12) 5_666 5_666 ?
C5 Re1 C1 65.31(11) 5_666 5_666 ?
C5 Re1 C1 114.69(11) . 5_666 ?
C5 Re1 C1 65.31(11) . . ?
C5 Re1 C1 114.69(11) 5_666 . ?
C5 Re1 C5 180.0 . 5_666 ?
C5 Re1 C6 36.49(11) . . ?
C5 Re1 C6 143.51(11) . 5_666 ?
C5 Re1 C6 36.49(11) 5_666 5_666 ?
C5 Re1 C6 143.51(11) 5_666 . ?
C6 Re1 C1 36.06(10) . . ?
C6 Re1 C1 143.94(10) 5_666 . ?
C6 Re1 C1 36.05(10) 5_666 5_666 ?
C6 Re1 C1 143.95(10) . 5_666 ?
C6 Re1 C6 180.0 . 5_666 ?
F2 P1 F1 90.20(10) 2_656 . ?
F2 P1 F1 90.19(10) . . ?
F2 P1 F2 179.6(2) 2_656 . ?
F2 P1 F3 89.81(10) . . ?
F2 P1 F3 89.80(10) 2_656 . ?
F2 P1 F4 90.07(14) 2_656 2_656 ?
F2 P1 F4 89.93(14) 2_656 . ?
F2 P1 F4 90.07(14) . . ?
F2 P1 F4 89.93(14) . 2_656 ?
F3 P1 F1 180.0 . . ?
F4 P1 F1 90.05(11) . . ?
F4 P1 F1 90.06(11) 2_656 . ?
F4 P1 F3 89.94(11) 2_656 . ?
F4 P1 F3 89.95(11) . . ?
F4 P1 F4 179.9(2) 2_656 . ?
C1 N1 C7 124.0(2) . . ?
C1 N1 C12 118.6(2) . . ?
C7 N1 C12 116.8(2) . . ?
C7 N2 C11 117.2(3) . . ?
C12 N3 C16 115.9(3) . . ?
N1 C1 Re1 132.7(2) . . ?
N1 C1 C2 119.3(3) . . ?
N1 C1 C6 122.4(3) . . ?
C2 C1 Re1 69.05(16) . . ?
C2 C1 C6 118.2(3) . . ?
C6 C1 Re1 70.65(17) . . ?
Re1 C2 H2 126.8 . . ?
C1 C2 Re1 74.63(17) . . ?
C1 C2 H2 119.3 . . ?
C1 C2 C3 121.3(3) . . ?
C3 C2 Re1 71.19(16) . . ?
C3 C2 H2 119.3 . . ?
Re1 C3 H3 128.4 . . ?
C2 C3 Re1 71.63(16) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 Re1 71.99(18) . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H3 120.1 . . ?
Re1 C4 H4 128.5 . . ?
C3 C4 Re1 71.28(18) . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(3) . . ?
C5 C4 Re1 72.11(18) . . ?
C5 C4 H4 120.3 . . ?
Re1 C5 H5 128.9 . . ?
C4 C5 Re1 71.24(18) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.9(3) . . ?
C6 C5 Re1 72.65(17) . . ?
C6 C5 H5 119.6 . . ?
Re1 C6 H6 128.3 . . ?
C1 C6 Re1 73.30(17) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 Re1 70.86(18) . . ?
C5 C6 C1 120.4(3) . . ?
C5 C6 H6 119.8 . . ?
N2 C7 N1 118.1(3) . . ?
N2 C7 C8 123.3(3) . . ?
C8 C7 N1 118.5(3) . . ?
C7 C8 H8 121.1 . . ?
C9 C8 C7 117.8(3) . . ?
C9 C8 H8 121.1 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 119.9(3) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 121.0 . . ?
C9 C10 C11 117.9(3) . . ?
C11 C10 H10 121.0 . . ?
N2 C11 C10 123.7(3) . . ?
N2 C11 H11 118.1 . . ?
C10 C11 H11 118.1 . . ?
N3 C12 N1 116.3(3) . . ?
N3 C12 C13 124.3(3) . . ?
C13 C12 N1 119.3(3) . . ?
C12 C13 H13 120.9 . . ?
C12 C13 C14 118.2(3) . . ?
C14 C13 H13 120.9 . . ?
C13 C14 H14 120.7 . . ?
C15 C14 C13 118.7(3) . . ?
C15 C14 H14 120.7 . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.8(3) . . ?
C16 C15 H15 120.6 . . ?
N3 C16 C15 124.1(3) . . ?
N3 C16 H16 118.0 . . ?
C15 C16 H16 118.0 . . ?

_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 1.469
_oxdiff_exptl_absorpt_empirical_full_min 0.782
####################################################################### 
# 
# 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_dhv_25_08_17
_database_code_depnum_ccdc_archive 'CCDC 1957339'
loop_
_audit_author_name
_audit_author_address
'Bernhard Spingler'
;Department of Chemistry, University of Zurich, Switzerland
Switzerland
;
_audit_update_record             
;
2019-10-03 deposited with the CCDC.	2020-04-03 downloaded from the CCDC.
;
_audit_creation_date             2019-09-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C30 H28 N4 Re2), 0.5(F12 P2)'
_chemical_formula_sum            'C15 H14 F6 N2 P Re'
_chemical_formula_weight         553.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H30 N3 Re P F6'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'-x, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.25941(9)
_cell_length_b                   16.80045(20)
_cell_length_c                   11.25367(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1561.58(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    47598
_cell_measurement_temperature    159.99(10)
_cell_measurement_theta_max      38.2730
_cell_measurement_theta_min      2.4000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.951
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.335
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.354
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1048
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.1554
1 7 -15 0.1653
-2 23 3 0.0067
2 -23 -3 0.0177
-10 -10 0 0.0377
10 10 0 0.0377
-9 14 -3 0.0508
6 20 2 0.0225
6 20 -2 0.0551
11 -9 2 0.0694

_exptl_crystal_size_max          0.337
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.024
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0002 0.0005 0.9986 0.0451 0.0433 0.0077
1.2275 6.6950 -15.1214 -0.6926 -0.5927 -0.4111
-2.2206 22.9188 2.6375 -0.2679 0.6474 -0.7135
2.2206 -22.9188 -2.6375 0.2679 -0.6474 0.7135
-10.4710 -10.3636 0.2343 -0.4467 0.3414 0.8270
10.4710 10.3636 -0.2343 0.4467 -0.3414 -0.8270
-9.3421 13.6072 -2.5886 -0.7888 0.6047 -0.1105
5.9910 19.9724 1.9983 0.1897 0.1559 -0.9649
5.9917 19.9705 -1.9962 0.0094 -0.0172 -0.9955
10.9832 -8.9953 2.0030 0.7995 -0.6269 -0.1314

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            90440
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.928
_diffrn_reflns_theta_min         2.425
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      159.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     11.00  93.00   0.50   10.00    --   15.21  38.00 -30.00  164
  2  ω     65.00  91.00   0.50   10.00    --   15.21  38.00  60.00   52
  3  ω     37.00  63.00   0.50   10.00    --   15.21  57.00 120.00   52
  4  ω      3.00  47.00   0.50   10.00    --   15.21  38.00  60.00   88
  5  ω      5.00  34.00   0.50   10.00    --   15.21  57.00  90.00   58
  6  ω    -64.00  27.00   0.50   10.00    --   15.21 -19.00 -60.00  182
  7  ω    -58.00   2.00   0.50   10.00    --   15.21 -19.00-120.00  120
  8  ω    -57.00  19.00   0.50   10.00    --   15.21 -57.00-120.00  152
  9  ω      0.00  50.00   0.50   10.00    --   15.21  57.00   0.00  100
 10  ω     60.00  86.00   0.50   10.00    --   15.21  57.00   0.00   52
 11  ω      3.00  48.00   0.50   10.00    --   15.21  41.00-161.00   90
 12  ω     54.00  89.00   0.50   10.00    --   15.21  41.00-161.00   70
 13  ω    -59.00  17.00   0.50   10.00    --   15.21 -19.00 150.00  152
 14  ω      5.00  30.00   0.50   10.00    --   15.21 -57.00 -60.00   50
 15  ω      0.00  26.00   0.50   10.00    --   15.21 -57.00 150.00   52
 16  ω    -31.00  27.00   0.50   10.00    --  -16.30  57.00 120.00  116
 17  ω    -31.00  57.00   0.50   10.00    --  -16.30  57.00  60.00  176
 18  ω     35.00  61.00   0.50   10.00    --   21.85  57.00-180.00   52
 19  ω     57.00  99.00   0.50   10.00    --   21.85  38.00 120.00   84
 20  ω    -44.00  32.00   0.50   10.00    --   21.85 -38.00 -90.00  152
 21  ω    -50.00  37.00   0.50   10.00    --   21.85 -57.00 -30.00  174
 22  ω     47.00  79.00   0.50   10.00    --   21.85  57.00 -30.00   64
 23  ω     16.00  49.00   0.50   10.00    --   21.85  57.00 120.00   66
 24  ω      9.00  34.00   0.50   10.00    --   21.85  38.00 120.00   50
 25  ω    -26.00  57.00   0.50   10.00    --  -22.95  19.00-150.00  166
 26  ω    -96.00 -15.00   0.50   10.00    --  -22.95 -57.00 -90.00  162
 27  ω    -35.00  25.00   0.50   10.00    --  -22.95  19.00  90.00  120
 28  ω     28.00  54.00   0.50   10.00    --  -22.95  19.00  90.00   52
 29  ω   -103.00 -11.00   0.50   10.00    --  -22.95 -19.00 -90.00  184
;
_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      0.0550975000
_diffrn_orient_matrix_UB_12      -0.0115478000
_diffrn_orient_matrix_UB_13      0.0451617000
_diffrn_orient_matrix_UB_21      -0.0498774000
_diffrn_orient_matrix_UB_22      0.0184333000
_diffrn_orient_matrix_UB_23      0.0433079000
_diffrn_orient_matrix_UB_31      -0.0430000000
_diffrn_orient_matrix_UB_32      -0.0361805000
_diffrn_orient_matrix_UB_33      0.0076801000
_diffrn_oxdiff_digest_frames     
;
0132434617b62dd0763d6ccbce95c4937c03052d840
;
_diffrn_oxdiff_digest_hkl        
;
01b707542bec2445655a21b530233881ec818b
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3831
_reflns_number_total             4278
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.23
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.055
_refine_diff_density_min         -1.370
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4278
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0196
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0137P)²+1.6351P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0385
_refine_ls_wR_factor_ref         0.0396
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained planarity
 C1, C2, C3, C4, C5, C6
 with sigma of 0.1
3. Same fragment restrains
{C1, C2, C3, C4, C5, C6} sigma for 1-2: 0.02, 1-3: 0.04
as
{C11, C12, C13, C14, C15, C16}
4. Others
 Fixed Sof: C1(0.5) C2(0.5) H2(0.5) C3(0.5) H3(0.5) C4(0.5) H4(0.5) C5(0.5)
 H5(0.5) C6(0.5) H6(0.5) C11(0.5) H11(0.5) C12(0.5) H12(0.5) C13(0.5) H13(0.5)
 C14(0.5) H14(0.5) C15(0.5) H15(0.5) C16(0.5) H16(0.5) N21(0.5) C23(0.5)
 H23(0.5) C24(0.5) H24(0.5) H25(0.5) P31(0.5) F32(0.5) F33(0.5) F34(0.5)
 F35(0.5) F36(0.5) F37(0.5)
5.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), C15(H15), C16(H16), C23(H23), C24(H24), C25(H25)
;
_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
Re1 Re 0.29563(2) 0.56274(2) 0.2500 0.01583(2) Uani 1 2 d S T P . .
C1 C 0.4946(3) 0.48551(18) 0.3259(3) 0.0202(5) Uani 0.5 1 d D . . A -1
C2 C 0.5396(4) 0.56689(18) 0.3342(3) 0.0248(6) Uani 0.5 1 d D . . A -1
H2 H 0.6383 0.5848 0.3000 0.030 Uiso 0.5 1 calc R . . A -1
C3 C 0.4370(5) 0.6211(2) 0.3934(3) 0.0314(8) Uani 0.5 1 d D . . A -1
H3 H 0.4690 0.6751 0.4016 0.038 Uiso 0.5 1 calc R . . A -1
C4 C 0.2880(6) 0.5958(4) 0.4403(4) 0.0394(13) Uani 0.5 1 d D . . A -1
H4 H 0.2204 0.6326 0.4808 0.047 Uiso 0.5 1 calc R . . A -1
C5 C 0.2376(7) 0.5149(5) 0.4272(7) 0.0342(14) Uani 0.5 1 d D . . A -1
H5 H 0.1352 0.4981 0.4563 0.041 Uiso 0.5 1 calc R . . A -1
C6 C 0.3426(4) 0.4600(2) 0.3702(3) 0.0289(7) Uani 0.5 1 d D . . A -1
H6 H 0.3108 0.4060 0.3616 0.035 Uiso 0.5 1 calc R . . A -1
C11 C 0.3532(5) 0.5999(3) 0.0609(4) 0.0247(8) Uani 0.5 1 d D . . A -1
H11 H 0.4558 0.6095 0.0255 0.030 Uiso 0.5 1 calc R . . A -1
C12 C 0.2678(4) 0.66254(19) 0.1168(3) 0.0233(6) Uani 0.5 1 d D . . A -1
H12 H 0.3132 0.7145 0.1185 0.028 Uiso 0.5 1 calc R . . A -1
C13 C 0.1152(4) 0.64850(18) 0.1704(3) 0.0222(5) Uani 0.5 1 d D . . A -1
H13 H 0.0592 0.6907 0.2086 0.027 Uiso 0.5 1 calc R . . A -1
C14 C 0.0470(4) 0.57175(19) 0.1668(3) 0.0259(6) Uani 0.5 1 d D . . A -1
H14 H -0.0561 0.5622 0.2015 0.031 Uiso 0.5 1 calc R . . A -1
C15 C 0.1327(4) 0.5085(2) 0.1110(3) 0.0266(6) Uani 0.5 1 d D . . A -1
H15 H 0.0874 0.4565 0.1094 0.032 Uiso 0.5 1 calc R . . A -1
C16 C 0.2841(7) 0.5226(4) 0.0580(6) 0.0248(9) Uani 0.5 1 d D . . A -1
H16 H 0.3404 0.4803 0.0203 0.030 Uiso 0.5 1 calc R . . A -1
N21 N 0.6023(3) 0.43099(13) 0.2727(2) 0.0197(6) Uani 0.5 1 d . . . . .
N22 N 0.7598(3) 0.45245(14) 0.2500 0.0330(5) Uani 1 2 d S T P A .
C23 C 0.8304(5) 0.3881(2) 0.2132(3) 0.0313(7) Uani 0.5 1 d . . . . .
H23 H 0.9433 0.3840 0.1982 0.038 Uiso 0.5 1 calc R . . A .
C24 C 0.7203(5) 0.3255(2) 0.1983(4) 0.0305(7) Uani 0.5 1 d . . . A .
H24 H 0.7384 0.2751 0.1622 0.037 Uiso 0.5 1 calc R . . . .
C25 C 0.5752(3) 0.35486(15) 0.2500 0.0356(6) Uani 1 2 d S T P A .
H25 H 0.4787 0.3259 0.2651 0.043 Uiso 0.5 1 calc R . . . .
P31 P 0.19622(13) 0.27502(6) 0.53466(10) 0.02335(17) Uani 0.5 1 d . . . . .
F32 F 0.1886(4) 0.35622(17) 0.6075(3) 0.0548(8) Uani 0.5 1 d . . . . .
F33 F 0.2739(7) 0.3240(3) 0.4294(4) 0.0930(16) Uani 0.5 1 d . . . . .
F34 F 0.3737(4) 0.2578(2) 0.5812(5) 0.0868(14) Uani 0.5 1 d . . . . .
F35 F 0.0227(4) 0.2920(2) 0.4851(6) 0.110(2) Uani 0.5 1 d . . . . .
F36 F 0.1263(8) 0.2272(3) 0.6418(5) 0.118(2) Uani 0.5 1 d . . . . .
F37 F 0.2040(4) 0.1943(2) 0.4615(4) 0.0516(10) Uani 0.5 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C2 2.227(3) . ?
Re1 C3 2.220(3) 6_556 ?
Re1 C3 2.220(3) . ?
Re1 C4 2.213(5) . ?
Re1 C4 2.213(5) 6_556 ?
Re1 C5 2.203(8) . ?
Re1 C5 2.203(8) 6_556 ?
Re1 C6 2.226(3) 6_556 ?
Re1 C6 2.226(3) . ?
Re1 C13 2.258(3) . ?
Re1 C15 2.256(3) 6_556 ?
Re1 C15 2.256(3) . ?
C1 C2 1.420(4) . ?
C1 C6 1.417(5) . ?
C1 N21 1.411(4) . ?
C2 C3 1.411(5) . ?
C3 C4 1.405(7) . ?
C4 C5 1.429(10) . ?
C5 C6 1.419(8) . ?
C11 C12 1.414(5) . ?
C11 C16 1.419(7) . ?
C12 C13 1.417(5) . ?
C13 C14 1.408(4) . ?
C14 C15 1.423(5) . ?
C15 C16 1.405(6) . ?
N21 N21 0.510(5) 6_556 ?
N21 N22 1.374(3) . ?
N21 C25 1.323(3) . ?
N22 N21 1.374(3) 6_556 ?
N22 C23 1.296(4) . ?
N22 C23 1.296(4) 6_556 ?
C23 C24 1.402(5) . ?
C24 C25 1.420(5) . ?
P31 P31 1.147(2) 3_556 ?
P31 F32 1.593(3) . ?
P31 F33 1.579(4) . ?
P31 F33 1.828(4) 3_556 ?
P31 F34 1.583(3) . ?
P31 F34 2.038(4) 3_556 ?
P31 F35 1.564(3) . ?
P31 F35 1.835(3) 3_556 ?
P31 F36 1.560(4) . ?
P31 F36 2.068(5) 3_556 ?
P31 F37 1.588(4) . ?
P31 F37 0.521(3) 3_556 ?
F32 F37 1.157(4) 3_556 ?
F33 P31 1.828(4) 3_556 ?
F33 F34 1.607(6) 3_556 ?
F33 F36 1.693(8) 3_556 ?
F33 F37 1.391(6) 3_556 ?
F34 P31 2.038(4) 3_556 ?
F34 F33 1.607(6) 3_556 ?
F34 F37 1.687(5) 3_556 ?
F35 P31 1.835(3) 3_556 ?
F35 F35 1.449(10) 3_556 ?
F35 F36 1.695(9) 3_556 ?
F35 F37 1.630(5) 3_556 ?
F36 P31 2.068(5) 3_556 ?
F36 F33 1.693(8) 3_556 ?
F36 F35 1.695(9) 3_556 ?
F37 P31 0.521(3) 3_556 ?
F37 F32 1.157(4) 3_556 ?
F37 F33 1.391(6) 3_556 ?
F37 F34 1.687(5) 3_556 ?
F37 F35 1.629(5) 3_556 ?

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 Re1 C13 138.21(11) . . ?
C2 Re1 C15 104.91(14) . 6_556 ?
C2 Re1 C15 147.91(12) . . ?
C3 Re1 C2 36.99(12) . . ?
C3 Re1 C2 79.60(15) 6_556 . ?
C3 Re1 C3 93.3(3) . 6_556 ?
C3 Re1 C6 133.81(13) . 6_556 ?
C3 Re1 C6 78.99(15) 6_556 6_556 ?
C3 Re1 C6 133.81(13) 6_556 . ?
C3 Re1 C6 78.99(15) . . ?
C3 Re1 C13 77.10(12) 6_556 . ?
C3 Re1 C13 110.72(12) . . ?
C3 Re1 C15 89.31(16) 6_556 . ?
C3 Re1 C15 175.03(13) 6_556 6_556 ?
C3 Re1 C15 89.31(16) . 6_556 ?
C3 Re1 C15 175.03(13) . . ?
C4 Re1 C2 115.43(17) 6_556 . ?
C4 Re1 C2 66.83(16) . . ?
C4 Re1 C3 36.96(17) . . ?
C4 Re1 C3 36.96(17) 6_556 6_556 ?
C4 Re1 C3 127.4(2) . 6_556 ?
C4 Re1 C3 127.4(2) 6_556 . ?
C4 Re1 C4 150.7(3) . 6_556 ?
C4 Re1 C6 67.16(19) . . ?
C4 Re1 C6 67.16(19) 6_556 6_556 ?
C4 Re1 C6 141.94(19) . 6_556 ?
C4 Re1 C6 141.94(19) 6_556 . ?
C4 Re1 C13 55.73(15) 6_556 . ?
C4 Re1 C13 101.82(15) . . ?
C4 Re1 C15 139.06(18) . . ?
C4 Re1 C15 54.1(2) 6_556 . ?
C4 Re1 C15 54.1(2) . 6_556 ?
C4 Re1 C15 139.06(18) 6_556 6_556 ?
C5 Re1 C2 79.83(17) . . ?
C5 Re1 C2 126.39(17) 6_556 . ?
C5 Re1 C3 159.0(2) 6_556 . ?
C5 Re1 C3 67.5(2) . . ?
C5 Re1 C3 67.5(2) 6_556 6_556 ?
C5 Re1 C3 159.0(2) . 6_556 ?
C5 Re1 C4 164.0(2) 6_556 . ?
C5 Re1 C4 37.8(3) 6_556 6_556 ?
C5 Re1 C4 164.0(2) . 6_556 ?
C5 Re1 C4 37.8(3) . . ?
C5 Re1 C5 129.7(4) 6_556 . ?
C5 Re1 C6 107.8(2) 6_556 . ?
C5 Re1 C6 37.4(2) . . ?
C5 Re1 C6 107.8(2) . 6_556 ?
C5 Re1 C6 37.4(2) 6_556 6_556 ?
C5 Re1 C13 116.64(18) . . ?
C5 Re1 C13 74.3(2) 6_556 . ?
C5 Re1 C15 25.17(17) 6_556 . ?
C5 Re1 C15 25.17(17) . 6_556 ?
C5 Re1 C15 110.5(2) . . ?
C5 Re1 C15 110.5(2) 6_556 6_556 ?
C6 Re1 C2 66.95(13) . . ?
C6 Re1 C2 97.19(12) 6_556 . ?
C6 Re1 C6 74.8(2) 6_556 . ?
C6 Re1 C13 111.61(13) 6_556 . ?
C6 Re1 C13 148.26(12) . . ?
C6 Re1 C15 50.92(13) . 6_556 ?
C6 Re1 C15 50.92(13) 6_556 . ?
C6 Re1 C15 102.25(14) . . ?
C6 Re1 C15 102.25(14) 6_556 6_556 ?
C15 Re1 C13 65.72(12) . . ?
C15 Re1 C13 98.01(12) 6_556 . ?
C15 Re1 C15 87.8(2) . 6_556 ?
C2 C1 Re1 70.27(16) . . ?
C6 C1 Re1 70.26(17) . . ?
C6 C1 C2 120.0(3) . . ?
N21 C1 Re1 132.1(2) . . ?
N21 C1 C2 119.2(3) . . ?
N21 C1 C6 120.8(3) . . ?
C1 C2 Re1 72.86(17) . . ?
C3 C2 Re1 71.21(18) . . ?
C3 C2 C1 119.7(3) . . ?
C2 C3 Re1 71.79(18) . . ?
C4 C3 Re1 71.2(3) . . ?
C4 C3 C2 120.6(4) . . ?
C3 C4 Re1 71.8(2) . . ?
C3 C4 C5 120.3(5) . . ?
C5 C4 Re1 70.7(4) . . ?
C4 C5 Re1 71.5(4) . . ?
C6 C5 Re1 72.2(3) . . ?
C6 C5 C4 119.1(5) . . ?
C1 C6 Re1 72.95(18) . . ?
C1 C6 C5 120.3(4) . . ?
C5 C6 Re1 70.4(3) . . ?
C12 C11 Re1 71.5(2) . . ?
C12 C11 C16 119.4(4) . . ?
C16 C11 Re1 71.6(3) . . ?
C11 C12 Re1 72.1(2) . . ?
C11 C12 C13 120.6(3) . . ?
C13 C12 Re1 71.63(18) . . ?
C12 C13 Re1 71.82(17) . . ?
C14 C13 Re1 72.01(17) . . ?
C14 C13 C12 119.8(3) . . ?
C13 C14 Re1 71.69(17) . . ?
C13 C14 C15 119.8(3) . . ?
C15 C14 Re1 71.40(18) . . ?
C14 C15 Re1 71.88(18) . . ?
C16 C15 Re1 72.2(3) . . ?
C16 C15 C14 120.3(4) . . ?
C11 C16 Re1 71.9(3) . . ?
C15 C16 Re1 71.6(3) . . ?
C15 C16 C11 120.2(5) . . ?
N21 N21 C1 115.15(15) 6_556 . ?
N21 N21 N22 79.29(10) 6_556 . ?
N21 N21 C25 78.88(10) 6_556 . ?
N22 N21 C1 120.4(2) . . ?
C25 N21 C1 127.1(3) . . ?
C25 N21 N22 112.2(2) . . ?
N21 N22 N21 21.4(2) 6_556 . ?
C23 N22 N21 98.5(2) . 6_556 ?
C23 N22 N21 98.5(2) 6_556 . ?
C23 N22 N21 105.5(3) 6_556 6_556 ?
C23 N22 N21 105.5(3) . . ?
C23 N22 C23 37.2(3) . 6_556 ?
N22 C23 C24 111.9(3) . . ?
C23 C24 C25 103.7(3) . . ?
N21 C25 C24 105.8(3) . . ?
P31 P31 F32 167.9(2) 3_556 . ?
P31 P31 F33 58.91(16) 3_556 3_556 ?
P31 P31 F33 82.6(2) 3_556 . ?
P31 P31 F34 95.21(17) 3_556 . ?
P31 P31 F34 50.70(13) 3_556 3_556 ?
P31 P31 F35 57.87(14) 3_556 3_556 ?
P31 P31 F35 83.73(16) 3_556 . ?
P31 P31 F36 98.5(2) 3_556 . ?
P31 P31 F36 48.23(15) 3_556 3_556 ?
P31 P31 F37 11.82(18) 3_556 . ?
F32 P31 F33 132.8(2) . 3_556 ?
F32 P31 F34 126.10(18) . 3_556 ?
F32 P31 F35 123.83(18) . 3_556 ?
F32 P31 F36 119.90(19) . 3_556 ?
F33 P31 F32 87.5(2) . . ?
F33 P31 F33 119.9(3) . 3_556 ?
F33 P31 F34 88.1(3) . . ?
F33 P31 F34 50.9(2) . 3_556 ?
F33 P31 F34 69.1(2) 3_556 3_556 ?
F33 P31 F35 75.1(2) 3_556 3_556 ?
F33 P31 F35 123.1(3) . 3_556 ?
F33 P31 F36 107.11(19) 3_556 3_556 ?
F33 P31 F36 53.3(3) . 3_556 ?
F33 P31 F37 92.3(2) . . ?
F34 P31 F32 91.3(2) . . ?
F34 P31 F33 55.6(2) . 3_556 ?
F34 P31 F34 59.7(3) . 3_556 ?
F34 P31 F35 130.6(2) . 3_556 ?
F34 P31 F36 124.9(3) . 3_556 ?
F34 P31 F36 65.3(2) 3_556 3_556 ?
F34 P31 F37 88.7(2) . . ?
F35 P31 F32 89.53(19) . . ?
F35 P31 F33 124.5(2) . 3_556 ?
F35 P31 F33 90.6(3) . . ?
F35 P31 F34 118.7(3) . 3_556 ?
F35 P31 F34 108.56(18) 3_556 3_556 ?
F35 P31 F34 178.4(3) . . ?
F35 P31 F35 49.7(3) . 3_556 ?
F35 P31 F36 53.5(3) . 3_556 ?
F35 P31 F36 69.8(3) 3_556 3_556 ?
F35 P31 F37 90.42(19) . . ?
F36 P31 F32 91.7(2) . . ?
F36 P31 F33 59.3(3) . 3_556 ?
F36 P31 F33 177.5(4) . . ?
F36 P31 F34 89.6(3) . . ?
F36 P31 F34 128.4(3) . 3_556 ?
F36 P31 F35 59.3(3) . 3_556 ?
F36 P31 F35 91.7(4) . . ?
F36 P31 F36 129.0(4) . 3_556 ?
F36 P31 F37 88.6(2) . . ?
F37 P31 P31 141.4(6) 3_556 3_556 ?
F37 P31 F32 27.8(5) 3_556 . ?
F37 P31 F32 179.7(2) . . ?
F37 P31 F33 47.4(2) . 3_556 ?
F37 P31 F33 59.8(5) 3_556 . ?
F37 P31 F33 147.0(5) 3_556 3_556 ?
F37 P31 F34 103.4(5) 3_556 3_556 ?
F37 P31 F34 92.3(5) 3_556 . ?
F37 P31 F34 53.72(19) . 3_556 ?
F37 P31 F35 87.8(5) 3_556 . ?
F37 P31 F35 56.29(18) . 3_556 ?
F37 P31 F35 135.4(5) 3_556 3_556 ?
F37 P31 F36 119.4(6) 3_556 . ?
F37 P31 F36 97.6(6) 3_556 3_556 ?
F37 P31 F36 59.88(19) . 3_556 ?
F37 P31 F37 152.0(4) 3_556 . ?
F37 F32 P31 12.1(2) 3_556 . ?
P31 F33 P31 38.47(12) . 3_556 ?
P31 F33 F34 79.5(2) . 3_556 ?
P31 F33 F36 78.3(3) . 3_556 ?
F34 F33 P31 54.43(18) 3_556 3_556 ?
F34 F33 F36 84.3(3) 3_556 3_556 ?
F36 F33 P31 52.4(2) 3_556 3_556 ?
F37 F33 P31 57.2(2) 3_556 3_556 ?
F37 F33 P31 18.90(13) 3_556 . ?
F37 F33 F34 95.1(3) 3_556 3_556 ?
F37 F33 F36 90.4(4) 3_556 3_556 ?
P31 F34 P31 34.09(10) . 3_556 ?
P31 F34 F33 69.9(2) . 3_556 ?
P31 F34 F37 17.99(10) . 3_556 ?
F33 F34 P31 49.63(17) 3_556 3_556 ?
F33 F34 F37 87.7(3) 3_556 3_556 ?
F37 F34 P31 49.38(15) 3_556 3_556 ?
P31 F35 P31 38.40(10) . 3_556 ?
P31 F35 F36 78.7(2) . 3_556 ?
P31 F35 F37 18.65(12) . 3_556 ?
F35 F35 P31 55.36(13) 3_556 3_556 ?
F35 F35 P31 75.0(3) 3_556 . ?
F35 F35 F36 90.6(4) 3_556 3_556 ?
F35 F35 F37 93.0(3) 3_556 3_556 ?
F36 F35 P31 52.24(17) 3_556 3_556 ?
F37 F35 P31 54.16(15) 3_556 3_556 ?
F37 F35 F36 82.8(3) 3_556 3_556 ?
P31 F36 P31 33.26(12) . 3_556 ?
P31 F36 F33 68.3(2) . 3_556 ?
P31 F36 F35 68.5(3) . 3_556 ?
F33 F36 P31 48.39(18) 3_556 3_556 ?
F33 F36 F35 82.5(3) 3_556 3_556 ?
F35 F36 P31 47.85(18) 3_556 3_556 ?
P31 F37 P31 26.8(4) 3_556 . ?
P31 F37 F32 140.1(7) 3_556 3_556 ?
P31 F37 F33 101.3(6) 3_556 3_556 ?
P31 F37 F34 69.7(5) 3_556 3_556 ?
P31 F37 F34 76.9(2) . 3_556 ?
P31 F37 F35 73.5(5) 3_556 3_556 ?
P31 F37 F35 69.55(19) . 3_556 ?
F32 F37 P31 165.9(4) 3_556 . ?
F32 F37 F33 118.4(4) 3_556 3_556 ?
F32 F37 F34 104.5(4) 3_556 3_556 ?
F32 F37 F35 104.5(3) 3_556 3_556 ?
F33 F37 P31 75.4(3) 3_556 . ?
F33 F37 F34 90.7(4) 3_556 3_556 ?
F33 F37 F35 95.0(4) 3_556 3_556 ?
F35 F37 F34 143.2(3) 3_556 3_556 ?

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 55.7(3) . . . . ?
Re1 C1 C6 C5 -54.2(4) . . . . ?
Re1 C1 N21 N21 9.4(3) . . . 6_556 ?
Re1 C1 N21 N22 101.6(3) . . . . ?
Re1 C1 N21 C25 -85.6(3) . . . . ?
Re1 C2 C3 C4 54.0(3) . . . . ?
Re1 C3 C4 C5 53.5(4) . . . . ?
Re1 C4 C5 C6 56.3(5) . . . . ?
Re1 C5 C6 C1 55.4(3) . . . . ?
Re1 C11 C12 C13 -54.9(3) . . . . ?
Re1 C11 C16 C15 54.9(5) . . . . ?
Re1 C12 C13 C14 -55.8(3) . . . . ?
Re1 C13 C14 C15 -54.8(3) . . . . ?
Re1 C14 C15 C16 -55.8(4) . . . . ?
Re1 C15 C16 C11 -55.1(5) . . . . ?
C1 C2 C3 Re1 -56.5(3) . . . . ?
C1 C2 C3 C4 -2.5(5) . . . . ?
C1 N21 N22 N21 -113.0(2) . . . 6_556 ?
C1 N21 N22 C23 173.6(3) . . . . ?
C1 N21 N22 C23 136.1(3) . . . 6_556 ?
C1 N21 C25 C24 -179.0(3) . . . . ?
C2 C1 C6 Re1 51.6(3) . . . . ?
C2 C1 C6 C5 -2.6(6) . . . . ?
C2 C1 N21 N21 -79.6(3) . . . 6_556 ?
C2 C1 N21 N22 12.5(4) . . . . ?
C2 C1 N21 C25 -174.7(2) . . . . ?
C2 C3 C4 Re1 -54.3(3) . . . . ?
C2 C3 C4 C5 -0.7(6) . . . . ?
C3 C4 C5 Re1 -54.0(4) . . . . ?
C3 C4 C5 C6 2.3(8) . . . . ?
C4 C5 C6 Re1 -56.0(5) . . . . ?
C4 C5 C6 C1 -0.6(8) . . . . ?
C6 C1 C2 Re1 -51.6(3) . . . . ?
C6 C1 C2 C3 4.1(5) . . . . ?
C6 C1 N21 N21 99.9(3) . . . 6_556 ?
C6 C1 N21 N22 -168.0(3) . . . . ?
C6 C1 N21 C25 4.9(4) . . . . ?
C11 C12 C13 Re1 55.1(3) . . . . ?
C11 C12 C13 C14 -0.7(5) . . . . ?
C12 C11 C16 Re1 -55.2(4) . . . . ?
C12 C11 C16 C15 -0.3(8) . . . . ?
C12 C13 C14 Re1 55.7(3) . . . . ?
C12 C13 C14 C15 0.9(5) . . . . ?
C13 C14 C15 Re1 54.9(3) . . . . ?
C13 C14 C15 C16 -0.9(6) . . . . ?
C14 C15 C16 Re1 55.6(4) . . . . ?
C14 C15 C16 C11 0.5(8) . . . . ?
C16 C11 C12 Re1 55.3(4) . . . . ?
C16 C11 C12 C13 0.4(6) . . . . ?
N21 C1 C2 Re1 128.0(3) . . . . ?
N21 C1 C2 C3 -176.3(3) . . . . ?
N21 C1 C6 Re1 -128.0(3) . . . . ?
N21 C1 C6 C5 177.9(4) . . . . ?
N21 N21 N22 C23 -110.91(19) 6_556 . . 6_556 ?
N21 N21 N22 C23 -73.46(18) 6_556 . . . ?
N21 N21 C25 C24 67.80(18) 6_556 . . . ?
N21 N22 C23 C24 -14.4(3) 6_556 . . . ?
N21 N22 C23 C24 6.4(4) . . . . ?
N22 N21 C25 C24 -5.7(3) . . . . ?
N22 C23 C24 C25 -9.6(4) . . . . ?
C23 N22 C23 C24 90.1(3) 6_556 . . . ?
C23 C24 C25 N21 8.8(3) . . . . ?
C25 N21 N22 N21 73.19(16) . . . 6_556 ?
C25 N21 N22 C23 -37.7(2) . . . 6_556 ?
C25 N21 N22 C23 -0.3(3) . . . . ?
P31 P31 F32 F37 -30.4(12) 3_556 . . 3_556 ?
P31 P31 F33 F34 -44.1(2) 3_556 . . 3_556 ?
P31 P31 F33 F36 42.1(2) 3_556 . . 3_556 ?
P31 P31 F33 F37 170.8(6) 3_556 . . 3_556 ?
P31 P31 F34 F33 -46.3(3) 3_556 . . 3_556 ?
P31 P31 F34 F37 142.1(6) 3_556 . . 3_556 ?
P31 P31 F35 F35 52.5(4) 3_556 . . 3_556 ?
P31 P31 F35 F36 -41.2(2) 3_556 . . 3_556 ?
P31 P31 F35 F37 -142.3(6) 3_556 . . 3_556 ?
P31 P31 F36 F33 45.9(3) 3_556 . . 3_556 ?
P31 P31 F36 F35 -44.4(2) 3_556 . . 3_556 ?
P31 P31 F37 F32 -26.5(12) 3_556 . . 3_556 ?
P31 P31 F37 F33 165.0(9) 3_556 . . 3_556 ?
P31 P31 F37 F34 70.8(8) 3_556 . . 3_556 ?
P31 P31 F37 F35 -93.9(8) 3_556 . . 3_556 ?
F32 P31 F33 P31 -173.10(15) . . . 3_556 ?
F32 P31 F33 F34 142.8(3) . . . 3_556 ?
F32 P31 F33 F36 -131.0(3) . . . 3_556 ?
F32 P31 F33 F37 -2.3(6) . . . 3_556 ?
F32 P31 F34 P31 -169.84(19) . . . 3_556 ?
F32 P31 F34 F33 143.8(3) . . . 3_556 ?
F32 P31 F34 F37 -27.8(5) . . . 3_556 ?
F32 P31 F35 P31 169.98(19) . . . 3_556 ?
F32 P31 F35 F35 -137.5(4) . . . 3_556 ?
F32 P31 F35 F36 128.8(3) . . . 3_556 ?
F32 P31 F35 F37 27.7(5) . . . 3_556 ?
F32 P31 F36 P31 173.49(16) . . . 3_556 ?
F32 P31 F36 F33 -140.6(3) . . . 3_556 ?
F32 P31 F36 F35 129.1(2) . . . 3_556 ?
F33 P31 F32 F37 4.3(10) . . . 3_556 ?
F33 P31 F32 F37 134.0(11) 3_556 . . 3_556 ?
F33 P31 F33 P31 47.6(2) 3_556 . . 3_556 ?
F33 P31 F33 F34 3.5(4) 3_556 . . 3_556 ?
F33 P31 F33 F36 89.7(4) 3_556 . . 3_556 ?
F33 P31 F33 F37 -141.7(6) 3_556 . . 3_556 ?
F33 P31 F34 P31 -82.4(2) . . . 3_556 ?
F33 P31 F34 P31 46.3(3) 3_556 . . 3_556 ?
F33 P31 F34 F33 -128.8(2) . . . 3_556 ?
F33 P31 F34 F37 59.7(5) . . . 3_556 ?
F33 P31 F34 F37 -171.6(6) 3_556 . . 3_556 ?
F33 P31 F35 P31 -45.1(3) 3_556 . . 3_556 ?
F33 P31 F35 P31 82.51(19) . . . 3_556 ?
F33 P31 F35 F35 7.4(6) 3_556 . . 3_556 ?
F33 P31 F35 F35 135.0(4) . . . 3_556 ?
F33 P31 F35 F36 41.3(3) . . . 3_556 ?
F33 P31 F35 F36 -86.3(4) 3_556 . . 3_556 ?
F33 P31 F35 F37 -59.8(5) . . . 3_556 ?
F33 P31 F35 F37 172.6(6) 3_556 . . 3_556 ?
F33 P31 F36 P31 -45.9(3) 3_556 . . 3_556 ?
F33 P31 F36 F35 -90.3(3) 3_556 . . 3_556 ?
F33 P31 F37 P31 -35.2(8) . . . 3_556 ?
F33 P31 F37 P31 -165.0(9) 3_556 . . 3_556 ?
F33 P31 F37 F32 -61.7(17) . . . 3_556 ?
F33 P31 F37 F32 168.5(18) 3_556 . . 3_556 ?
F33 P31 F37 F33 129.8(5) . . . 3_556 ?
F33 P31 F37 F34 -94.2(3) 3_556 . . 3_556 ?
F33 P31 F37 F34 35.6(3) . . . 3_556 ?
F33 P31 F37 F35 101.1(4) 3_556 . . 3_556 ?
F33 P31 F37 F35 -129.1(4) . . . 3_556 ?
F34 P31 F32 F37 92.4(10) . . . 3_556 ?
F34 P31 F32 F37 39.8(10) 3_556 . . 3_556 ?
F34 P31 F33 P31 95.50(17) . . . 3_556 ?
F34 P31 F33 P31 44.1(2) 3_556 . . 3_556 ?
F34 P31 F33 F34 51.4(4) . . . 3_556 ?
F34 P31 F33 F36 137.6(3) . . . 3_556 ?
F34 P31 F33 F36 86.2(3) 3_556 . . 3_556 ?
F34 P31 F33 F37 -145.1(7) 3_556 . . 3_556 ?
F34 P31 F33 F37 -93.7(6) . . . 3_556 ?
F34 P31 F34 P31 -37.8(3) 3_556 . . 3_556 ?
F34 P31 F34 F33 -84.2(3) 3_556 . . 3_556 ?
F34 P31 F34 F37 104.2(6) 3_556 . . 3_556 ?
F34 P31 F35 P31 38.12(19) 3_556 . . 3_556 ?
F34 P31 F35 F35 90.7(5) 3_556 . . 3_556 ?
F34 P31 F35 F36 -3.1(3) 3_556 . . 3_556 ?
F34 P31 F35 F37 -104.1(5) 3_556 . . 3_556 ?
F34 P31 F36 P31 -45.7(2) 3_556 . . 3_556 ?
F34 P31 F36 P31 -95.21(17) . . . 3_556 ?
F34 P31 F36 F33 -49.3(3) . . . 3_556 ?
F34 P31 F36 F33 0.2(4) 3_556 . . 3_556 ?
F34 P31 F36 F35 -90.1(4) 3_556 . . 3_556 ?
F34 P31 F36 F35 -139.6(2) . . . 3_556 ?
F34 P31 F37 P31 -70.8(8) 3_556 . . 3_556 ?
F34 P31 F37 P31 -123.3(8) . . . 3_556 ?
F34 P31 F37 F32 -149.8(17) . . . 3_556 ?
F34 P31 F37 F32 -97.3(17) 3_556 . . 3_556 ?
F34 P31 F37 F33 94.2(3) 3_556 . . 3_556 ?
F34 P31 F37 F33 41.7(4) . . . 3_556 ?
F34 P31 F37 F34 -52.5(4) . . . 3_556 ?
F34 P31 F37 F35 -164.7(4) 3_556 . . 3_556 ?
F34 P31 F37 F35 142.9(4) . . . 3_556 ?
F35 P31 F32 F37 -86.2(10) . . . 3_556 ?
F35 P31 F32 F37 -124.6(11) 3_556 . . 3_556 ?
F35 P31 F33 P31 -43.6(2) 3_556 . . 3_556 ?
F35 P31 F33 P31 -83.60(15) . . . 3_556 ?
F35 P31 F33 F34 -127.7(3) . . . 3_556 ?
F35 P31 F33 F34 -87.7(3) 3_556 . . 3_556 ?
F35 P31 F33 F36 -1.4(4) 3_556 . . 3_556 ?
F35 P31 F33 F36 -41.5(3) . . . 3_556 ?
F35 P31 F33 F37 87.2(6) . . . 3_556 ?
F35 P31 F33 F37 127.2(6) 3_556 . . 3_556 ?
F35 P31 F34 P31 51.3(3) 3_556 . . 3_556 ?
F35 P31 F34 F33 5.0(4) 3_556 . . 3_556 ?
F35 P31 F34 F37 -166.6(6) 3_556 . . 3_556 ?
F35 P31 F35 P31 -52.5(4) 3_556 . . 3_556 ?
F35 P31 F35 F36 -93.7(4) 3_556 . . 3_556 ?
F35 P31 F35 F37 165.2(7) 3_556 . . 3_556 ?
F35 P31 F36 P31 83.92(15) . . . 3_556 ?
F35 P31 F36 P31 44.4(2) 3_556 . . 3_556 ?
F35 P31 F36 F33 129.8(3) . . . 3_556 ?
F35 P31 F36 F33 90.3(3) 3_556 . . 3_556 ?
F35 P31 F36 F35 39.5(3) . . . 3_556 ?
F35 P31 F37 P31 93.9(8) 3_556 . . 3_556 ?
F35 P31 F37 P31 55.4(8) . . . 3_556 ?
F35 P31 F37 F32 28.9(17) . . . 3_556 ?
F35 P31 F37 F32 67.4(16) 3_556 . . 3_556 ?
F35 P31 F37 F33 -139.6(4) . . . 3_556 ?
F35 P31 F37 F33 -101.1(4) 3_556 . . 3_556 ?
F35 P31 F37 F34 126.2(3) . . . 3_556 ?
F35 P31 F37 F34 164.7(4) 3_556 . . 3_556 ?
F35 P31 F37 F35 -38.5(5) . . . 3_556 ?
F36 P31 F32 F37 -178.0(11) . . . 3_556 ?
F36 P31 F32 F37 -40.0(10) 3_556 . . 3_556 ?
F36 P31 F33 P31 -42.1(2) 3_556 . . 3_556 ?
F36 P31 F33 F34 -86.2(3) 3_556 . . 3_556 ?
F36 P31 F33 F37 128.6(6) 3_556 . . 3_556 ?
F36 P31 F34 P31 98.5(2) . . . 3_556 ?
F36 P31 F34 P31 -41.2(2) 3_556 . . 3_556 ?
F36 P31 F34 F33 52.2(3) . . . 3_556 ?
F36 P31 F34 F33 -87.6(3) 3_556 . . 3_556 ?
F36 P31 F34 F37 100.9(6) 3_556 . . 3_556 ?
F36 P31 F34 F37 -119.4(6) . . . 3_556 ?
F36 P31 F35 P31 41.2(2) 3_556 . . 3_556 ?
F36 P31 F35 P31 -98.4(2) . . . 3_556 ?
F36 P31 F35 F35 -45.8(4) . . . 3_556 ?
F36 P31 F35 F35 93.7(4) 3_556 . . 3_556 ?
F36 P31 F35 F36 -139.6(2) . . . 3_556 ?
F36 P31 F35 F37 119.4(6) . . . 3_556 ?
F36 P31 F35 F37 -101.1(6) 3_556 . . 3_556 ?
F36 P31 F36 P31 41.8(3) 3_556 . . 3_556 ?
F36 P31 F36 F33 87.7(5) 3_556 . . 3_556 ?
F36 P31 F36 F35 -2.6(4) 3_556 . . 3_556 ?
F36 P31 F37 P31 9.2(7) 3_556 . . 3_556 ?
F36 P31 F37 P31 147.1(8) . . . 3_556 ?
F36 P31 F37 F32 -17.3(16) 3_556 . . 3_556 ?
F36 P31 F37 F32 120.6(17) . . . 3_556 ?
F36 P31 F37 F33 -47.9(4) . . . 3_556 ?
F36 P31 F37 F33 174.2(4) 3_556 . . 3_556 ?
F36 P31 F37 F34 80.0(3) 3_556 . . 3_556 ?
F36 P31 F37 F34 -142.1(4) . . . 3_556 ?
F36 P31 F37 F35 -84.7(4) 3_556 . . 3_556 ?
F36 P31 F37 F35 53.2(4) . . . 3_556 ?
F37 P31 F33 P31 -170.8(6) 3_556 . . 3_556 ?
F37 P31 F33 P31 6.84(15) . . . 3_556 ?
F37 P31 F33 F34 145.1(7) 3_556 . . 3_556 ?
F37 P31 F33 F34 -37.3(3) . . . 3_556 ?
F37 P31 F33 F36 49.0(3) . . . 3_556 ?
F37 P31 F33 F36 -128.6(6) 3_556 . . 3_556 ?
F37 P31 F33 F37 177.6(7) . . . 3_556 ?
F37 P31 F34 P31 9.91(19) . . . 3_556 ?
F37 P31 F34 P31 -142.1(6) 3_556 . . 3_556 ?
F37 P31 F34 F33 -36.4(3) . . . 3_556 ?
F37 P31 F34 F33 171.6(6) 3_556 . . 3_556 ?
F37 P31 F34 F37 152.0(4) . . . 3_556 ?
F37 P31 F35 P31 142.3(6) 3_556 . . 3_556 ?
F37 P31 F35 P31 -9.77(19) . . . 3_556 ?
F37 P31 F35 F35 42.8(4) . . . 3_556 ?
F37 P31 F35 F35 -165.2(7) 3_556 . . 3_556 ?
F37 P31 F35 F36 -51.0(3) . . . 3_556 ?
F37 P31 F35 F36 101.1(6) 3_556 . . 3_556 ?
F37 P31 F35 F37 -152.0(4) . . . 3_556 ?
F37 P31 F36 P31 -6.46(15) . . . 3_556 ?
F37 P31 F36 P31 172.4(6) 3_556 . . 3_556 ?
F37 P31 F36 F33 39.4(3) . . . 3_556 ?
F37 P31 F36 F33 -141.7(6) 3_556 . . 3_556 ?
F37 P31 F36 F35 128.0(6) 3_556 . . 3_556 ?
F37 P31 F36 F35 -50.8(2) . . . 3_556 ?
F37 P31 F37 P31 -31(2) 3_556 . . 3_556 ?
F37 P31 F37 F32 -57(3) 3_556 . . 3_556 ?
F37 P31 F37 F33 134.2(11) 3_556 . . 3_556 ?
F37 P31 F37 F34 40.0(12) 3_556 . . 3_556 ?
F37 P31 F37 F35 -124.7(13) 3_556 . . 3_556 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.558
_oxdiff_exptl_absorpt_empirical_full_min 0.448
####################################################################### 
# 
# 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_dhv110817
_database_code_depnum_ccdc_archive 'CCDC 1957337'
loop_
_audit_author_name
_audit_author_address
'Bernhard Spingler'
;Department of Chemistry, University of Zurich, Switzerland
Switzerland
;
_audit_update_record             
;
2019-10-03 deposited with the CCDC.	2020-04-03 downloaded from the CCDC.
;
_audit_creation_date             2019-09-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H19 N3 Re, F6 P'
_chemical_formula_sum            'C22 H19 F6 N3 P Re'
_chemical_formula_weight         656.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C21 H20 N3 F6 P Re'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.70728(14)
_cell_length_b                   16.7513(2)
_cell_length_c                   12.06921(17)
_cell_angle_alpha                90
_cell_angle_beta                 103.9768(14)
_cell_angle_gamma                90
_cell_volume                     2100.65(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    34814
_cell_measurement_temperature    160.00(10)
_cell_measurement_theta_max      33.6920
_cell_measurement_theta_min      2.1360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.930
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.202
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.076
_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 0 -1 0.0630
0 0 1 0.0630
14 -5 -1 0.0943
-9 3 16 0.0785
0 24 0 0.0229
0 -24 0 0.0119
-5 2 -14 0.0994
10 18 0 0.0805
-1 -15 -13 0.0564
4 23 -4 0.0509

_exptl_crystal_size_max          0.311
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.035
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0010 -0.0002 -0.9867 0.0234 0.0030 0.0549
0.0010 0.0002 0.9867 -0.0234 -0.0030 -0.0549
14.4519 -4.9524 -0.6292 0.8181 0.0643 -0.5715
-8.5273 2.5090 15.8357 -0.8487 -0.0678 -0.5244
-0.3176 23.5999 0.1448 -0.1291 -0.9860 0.1056
0.3176 -23.5999 -0.1448 0.1291 0.9860 -0.1056
-4.9407 1.9791 -13.8185 0.0529 0.0088 0.9769
9.8487 17.8726 0.0058 0.4494 -0.8477 -0.3228
-0.9936 -14.8918 -12.8246 0.3200 0.6730 0.6897
3.9313 22.8308 -3.9476 0.2012 -0.9839 0.1578

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            69825
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.417
_diffrn_reflns_theta_min         2.122
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -2.00  87.00   0.50    5.00    --    9.96  38.00 120.00  178
  2  ω     -2.00  90.00   0.50    5.00    --    9.96  19.00-120.00  184
  3  ω    -25.00  63.00   0.50    5.00    --  -11.05  52.00 -31.91  176
  4  ω    -24.00  66.00   0.50    5.00    --  -11.05  38.00  60.00  180
  5  ω    -63.00  25.00   0.50    5.00    --    9.96 -57.00 120.00  176
  6  ω    -58.00  -4.00   0.50    5.00    --  -11.05 -59.00  48.50  108
  7  ω    -84.00   4.00   0.50    5.00    --  -11.05 -57.00   0.00  176
  8  ω    -77.00 -20.00   0.50    5.00    --  -11.05 -57.00 -90.00  114
  9  ω    -63.00  25.00   0.50    5.00    --    9.96 -57.00-180.00  176
 10  ω    -84.00   4.00   0.50    5.00    --  -11.05 -57.00-120.00  176
 11  ω    -83.00   5.00   0.50    5.00    --  -11.05 -60.00 124.69  176
;
_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      0.0539967000
_diffrn_orient_matrix_UB_12      -0.0045997000
_diffrn_orient_matrix_UB_13      -0.0237920000
_diffrn_orient_matrix_UB_21      -0.0100405000
_diffrn_orient_matrix_UB_22      -0.0418956000
_diffrn_orient_matrix_UB_23      -0.0030484000
_diffrn_orient_matrix_UB_31      -0.0404992000
_diffrn_orient_matrix_UB_32      0.0042717000
_diffrn_orient_matrix_UB_33      -0.0556025000
_diffrn_oxdiff_digest_frames     
;
0140601c0ee39958980d242805035cd9fd0182071ca
;
_diffrn_oxdiff_digest_hkl        
;
01025941110b68bfc3721980f0696b84da676f
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6559
_reflns_number_total             7539
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.659
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         7539
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0207
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0226P)²+1.6999P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0456
_refine_ls_wR_factor_ref         0.0474
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{N3, C14B}
{N3B, C14}
3. Restrained distances
 C14B-H14B
 0.95 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(N3B) = Uanis(C14)
Uanis(N3) = Uanis(C14B)
5. Others
 Fixed Sof: C14(0.5) H14(0.5) N3(0.5) N3B(0.5) C14B(0.5) H14B(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10),
 C11(H11), C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20),
  C21(H21), C22(H22)
;
_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 0.28553(2) 0.16397(2) -0.16733(2) 0.01667(3) Uani 1 1 d . . . . .
P1 P -0.21286(5) 0.15086(4) -0.16929(5) 0.02744(11) Uani 1 1 d . . . . .
F1 F -0.06288(14) 0.15034(11) -0.10839(14) 0.0458(4) Uani 1 1 d . . . . .
F2 F -0.23733(18) 0.08377(12) -0.08430(18) 0.0639(6) Uani 1 1 d . . . . .
F3 F -0.18869(19) 0.08646(14) -0.25804(18) 0.0692(6) Uani 1 1 d . . . . .
F4 F -0.36270(15) 0.15362(12) -0.23021(15) 0.0541(5) Uani 1 1 d . . . . .
F5 F -0.18749(18) 0.21970(13) -0.25325(16) 0.0616(5) Uani 1 1 d . . . . .
F6 F -0.23595(17) 0.21732(12) -0.08133(15) 0.0551(4) Uani 1 1 d . . . . .
N1 N 0.19934(15) 0.00369(11) -0.34643(14) 0.0237(3) Uani 1 1 d . . . . .
N2 N 0.4010(2) -0.05678(13) -0.27183(17) 0.0352(4) Uani 1 1 d . . . . .
C1 C 0.20878(17) 0.08566(12) -0.32838(15) 0.0193(3) Uani 1 1 d . . . . .
C2 C 0.32268(19) 0.12775(12) -0.33441(16) 0.0214(4) Uani 1 1 d . . . . .
H2 H 0.396113 0.099089 -0.343524 0.026 Uiso 1 1 calc R . . . .
C3 C 0.3268(2) 0.21249(12) -0.32683(17) 0.0233(4) Uani 1 1 d . . . . .
H3 H 0.401072 0.240299 -0.335771 0.028 Uiso 1 1 calc R . . . .
C4 C 0.2212(2) 0.25569(12) -0.30608(18) 0.0251(4) Uani 1 1 d . . . . .
H4 H 0.223270 0.312356 -0.303069 0.030 Uiso 1 1 calc R . . . .
C5 C 0.11277(19) 0.21352(12) -0.28990(17) 0.0223(4) Uani 1 1 d . . . . .
H5 H 0.042762 0.241987 -0.273245 0.027 Uiso 1 1 calc R . . . .
C6 C 0.10739(18) 0.12877(12) -0.29833(16) 0.0203(3) Uani 1 1 d . . . . .
H6 H 0.035738 0.100884 -0.283804 0.024 Uiso 1 1 calc R . . . .
C7 C 0.3510(2) 0.06900(16) -0.0386(2) 0.0350(5) Uani 1 1 d . . . . .
H7 H 0.348491 0.012853 -0.050045 0.042 Uiso 1 1 calc R . . . .
C8 C 0.4607(2) 0.11367(17) -0.0491(2) 0.0358(5) Uani 1 1 d . . . . .
H8 H 0.532542 0.087076 -0.065469 0.043 Uiso 1 1 calc R . . . .
C9 C 0.4629(2) 0.19791(17) -0.03519(19) 0.0350(5) Uani 1 1 d . . . . .
H9 H 0.536458 0.227654 -0.041506 0.042 Uiso 1 1 calc R . . . .
C10 C 0.3550(2) 0.23743(16) -0.01181(19) 0.0357(5) Uani 1 1 d . . . . .
H10 H 0.354583 0.293961 -0.005695 0.043 Uiso 1 1 calc R . . . .
C11 C 0.2474(2) 0.19251(17) 0.00245(18) 0.0338(5) Uani 1 1 d . . . . .
H11 H 0.176633 0.218921 0.021074 0.041 Uiso 1 1 calc R . . . .
C12 C 0.2453(2) 0.10887(17) -0.01094(19) 0.0351(5) Uani 1 1 d . . . . .
H12 H 0.173102 0.079089 -0.001457 0.042 Uiso 1 1 calc R . . . .
C13 C 0.10050(18) -0.04153(12) -0.31311(17) 0.0224(4) Uani 1 1 d . . . . .
C14 C 0.0075(2) -0.07354(13) -0.39768(17) 0.0328(4) Uani 0.5 1 d . . P A 1
H14 H 0.007781 -0.066274 -0.475671 0.039 Uiso 0.5 1 calc R . P A 1
N3 N 0.1067(2) -0.05057(15) -0.20169(19) 0.0355(5) Uani 0.5 1 d . . P A 1
C15 C 0.0109(3) -0.09380(17) -0.1721(2) 0.0414(6) Uani 1 1 d . . . A 1
H15 H 0.012699 -0.101024 -0.093613 0.050 Uiso 1 1 calc R . . A 1
C16 C -0.0878(2) -0.12691(14) -0.2538(2) 0.0342(5) Uani 1 1 d . . . A 1
H16 H -0.154679 -0.156027 -0.232801 0.041 Uiso 1 1 calc R . . A 1
C17 C -0.0869(2) -0.11668(16) -0.3668(2) 0.0374(5) Uani 1 1 d . . . A 1
H17 H -0.153219 -0.140088 -0.424339 0.045 Uiso 1 1 calc R . . A 1
N3B N 0.0075(2) -0.07354(13) -0.39768(17) 0.0328(4) Uani 0.5 1 d . . P A 2
C14B C 0.1067(2) -0.05057(15) -0.20169(19) 0.0355(5) Uani 0.5 1 d D . P A 2
H14B H 0.166(4) -0.034(3) -0.136(3) 0.043 Uiso 0.5 1 d DR . P B 2
C18 C 0.30838(19) -0.04018(12) -0.36389(18) 0.0234(4) Uani 1 1 d . . . . .
C19 C 0.3106(2) -0.06245(15) -0.4729(2) 0.0328(5) Uani 1 1 d . . . . .
H19 H 0.241780 -0.048999 -0.535991 0.039 Uiso 1 1 calc R . . . .
C20 C 0.4160(2) -0.10502(17) -0.4886(2) 0.0400(6) Uani 1 1 d . . . . .
H20 H 0.420224 -0.121930 -0.562686 0.048 Uiso 1 1 calc R . . . .
C21 C 0.5143(2) -0.12246(15) -0.3952(2) 0.0391(6) Uani 1 1 d . . . . .
H21 H 0.588005 -0.151232 -0.403414 0.047 Uiso 1 1 calc R . . . .
C22 C 0.5033(3) -0.09700(17) -0.2887(2) 0.0425(6) Uani 1 1 d . . . . .
H22 H 0.571624 -0.108603 -0.224306 0.051 Uiso 1 1 calc R . . . .


_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 2.3244(18) . ?
Re1 C2 2.2317(19) . ?
Re1 C3 2.2300(19) . ?
Re1 C4 2.254(2) . ?
Re1 C5 2.2310(19) . ?
Re1 C6 2.2425(18) . ?
Re1 C7 2.216(2) . ?
Re1 C8 2.230(2) . ?
Re1 C9 2.239(2) . ?
Re1 C10 2.217(2) . ?
Re1 C11 2.236(2) . ?
Re1 C12 2.234(2) . ?
P1 F1 1.5965(16) . ?
P1 F2 1.5854(18) . ?
P1 F3 1.5850(18) . ?
P1 F4 1.5959(16) . ?
P1 F5 1.6012(18) . ?
P1 F6 1.5982(17) . ?
N1 C1 1.390(3) . ?
N1 C13 1.436(2) . ?
N1 C18 1.438(2) . ?
N2 C18 1.328(3) . ?
N2 C22 1.343(3) . ?
C1 C2 1.426(3) . ?
C1 C6 1.422(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.422(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.414(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.413(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.423(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.424(3) . ?
C7 C12 1.422(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.421(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.418(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.421(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.410(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.353(3) . ?
C13 N3 1.339(3) . ?
C13 N3B 1.353(3) . ?
C13 C14B 1.339(3) . ?
C14 H14 0.9500 . ?
C14 C17 1.365(3) . ?
N3 C15 1.372(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.376(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.377(4) . ?
C17 H17 0.9500 . ?
C14B H14B 0.937(19) . ?
C18 C19 1.374(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.375(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(4) . ?
C22 H22 0.9500 . ?

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 Re1 C1 36.40(7) . . ?
C2 Re1 C4 66.62(8) . . ?
C2 Re1 C6 66.32(7) . . ?
C2 Re1 C9 114.01(8) . . ?
C2 Re1 C11 176.57(8) . . ?
C2 Re1 C12 139.80(9) . . ?
C3 Re1 C1 65.64(7) . . ?
C3 Re1 C2 37.18(8) . . ?
C3 Re1 C4 36.76(8) . . ?
C3 Re1 C5 66.26(8) . . ?
C3 Re1 C6 78.43(7) . . ?
C3 Re1 C9 102.20(8) . . ?
C3 Re1 C11 146.24(9) . . ?
C3 Re1 C12 176.98(9) . . ?
C4 Re1 C1 77.33(8) . . ?
C5 Re1 C1 65.57(7) . . ?
C5 Re1 C2 78.59(7) . . ?
C5 Re1 C4 36.71(7) . . ?
C5 Re1 C6 37.11(7) . . ?
C5 Re1 C9 143.40(9) . . ?
C5 Re1 C11 102.85(8) . . ?
C5 Re1 C12 114.57(8) . . ?
C6 Re1 C1 36.23(6) . . ?
C6 Re1 C4 66.44(7) . . ?
C7 Re1 C1 99.74(9) . . ?
C7 Re1 C2 110.06(9) . . ?
C7 Re1 C3 140.51(8) . . ?
C7 Re1 C4 176.65(9) . . ?
C7 Re1 C5 143.45(8) . . ?
C7 Re1 C6 112.14(9) . . ?
C7 Re1 C8 37.35(9) . . ?
C7 Re1 C9 67.20(10) . . ?
C7 Re1 C10 79.65(10) . . ?
C7 Re1 C11 66.92(9) . . ?
C7 Re1 C12 37.26(9) . . ?
C8 Re1 C1 113.25(9) . . ?
C8 Re1 C2 99.76(8) . . ?
C8 Re1 C3 112.25(8) . . ?
C8 Re1 C4 142.34(8) . . ?
C8 Re1 C5 178.32(8) . . ?
C8 Re1 C6 142.43(9) . . ?
C8 Re1 C9 37.08(11) . . ?
C8 Re1 C11 78.81(9) . . ?
C8 Re1 C12 66.88(9) . . ?
C9 Re1 C1 143.79(8) . . ?
C9 Re1 C4 114.23(9) . . ?
C9 Re1 C6 179.31(8) . . ?
C10 Re1 C1 178.58(8) . . ?
C10 Re1 C2 145.02(8) . . ?
C10 Re1 C3 115.64(9) . . ?
C10 Re1 C4 103.32(9) . . ?
C10 Re1 C5 114.18(9) . . ?
C10 Re1 C6 142.85(8) . . ?
C10 Re1 C8 67.03(10) . . ?
C10 Re1 C9 37.12(9) . . ?
C10 Re1 C11 37.21(9) . . ?
C10 Re1 C12 66.91(10) . . ?
C11 Re1 C1 141.37(8) . . ?
C11 Re1 C4 116.39(9) . . ?
C11 Re1 C6 112.95(8) . . ?
C11 Re1 C9 66.68(9) . . ?
C12 Re1 C1 111.84(9) . . ?
C12 Re1 C4 145.34(8) . . ?
C12 Re1 C6 100.51(8) . . ?
C12 Re1 C9 78.85(9) . . ?
C12 Re1 C11 36.77(10) . . ?
F1 P1 F5 89.41(9) . . ?
F1 P1 F6 89.87(10) . . ?
F2 P1 F1 90.19(10) . . ?
F2 P1 F4 90.79(10) . . ?
F2 P1 F5 178.98(13) . . ?
F2 P1 F6 89.30(12) . . ?
F3 P1 F1 89.84(10) . . ?
F3 P1 F2 91.96(14) . . ?
F3 P1 F4 91.06(10) . . ?
F3 P1 F5 88.98(14) . . ?
F3 P1 F6 178.70(12) . . ?
F4 P1 F1 178.65(12) . . ?
F4 P1 F5 89.59(10) . . ?
F4 P1 F6 89.21(10) . . ?
F6 P1 F5 89.75(13) . . ?
C1 N1 C13 120.52(16) . . ?
C1 N1 C18 119.81(16) . . ?
C13 N1 C18 116.81(17) . . ?
C18 N2 C22 116.7(2) . . ?
N1 C1 Re1 133.33(13) . . ?
N1 C1 C2 120.75(17) . . ?
N1 C1 C6 120.70(17) . . ?
C2 C1 Re1 68.26(10) . . ?
C6 C1 Re1 68.75(10) . . ?
C6 C1 C2 118.49(18) . . ?
Re1 C2 H2 125.1 . . ?
C1 C2 Re1 75.34(11) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 Re1 71.34(11) . . ?
C3 C2 C1 120.26(18) . . ?
C3 C2 H2 119.9 . . ?
Re1 C3 H3 128.5 . . ?
C2 C3 Re1 71.47(11) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 Re1 72.56(11) . . ?
C4 C3 C2 120.55(18) . . ?
C4 C3 H3 119.7 . . ?
Re1 C4 H4 130.7 . . ?
C3 C4 Re1 70.68(11) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 Re1 70.74(11) . . ?
C5 C4 C3 119.17(19) . . ?
C5 C4 H4 120.4 . . ?
Re1 C5 H5 128.1 . . ?
C4 C5 Re1 72.54(11) . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.61(18) . . ?
C6 C5 Re1 71.88(10) . . ?
C6 C5 H5 119.7 . . ?
Re1 C6 H6 125.9 . . ?
C1 C6 Re1 75.03(10) . . ?
C1 C6 C5 120.30(17) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 Re1 71.01(10) . . ?
C5 C6 H6 119.8 . . ?
Re1 C7 H7 128.0 . . ?
C8 C7 Re1 71.85(13) . . ?
C8 C7 H7 120.2 . . ?
C12 C7 Re1 72.08(13) . . ?
C12 C7 H7 120.2 . . ?
C12 C7 C8 119.6(2) . . ?
Re1 C8 H8 130.0 . . ?
C7 C8 Re1 70.80(12) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 Re1 71.81(12) . . ?
C9 C8 C7 120.2(2) . . ?
C9 C8 H8 119.9 . . ?
Re1 C9 H9 130.8 . . ?
C8 C9 Re1 71.11(12) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 Re1 70.61(13) . . ?
C10 C9 C8 119.7(2) . . ?
C10 C9 H9 120.1 . . ?
Re1 C10 H10 127.8 . . ?
C9 C10 Re1 72.27(13) . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0(2) . . ?
C11 C10 Re1 72.11(13) . . ?
C11 C10 H10 120.0 . . ?
Re1 C11 H11 130.5 . . ?
C10 C11 Re1 70.69(13) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 Re1 71.56(12) . . ?
C12 C11 C10 120.2(2) . . ?
C12 C11 H11 119.9 . . ?
Re1 C12 H12 130.3 . . ?
C7 C12 Re1 70.66(12) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 Re1 71.67(12) . . ?
C11 C12 C7 120.2(2) . . ?
C11 C12 H12 119.9 . . ?
C14 C13 N1 117.13(18) . . ?
N3 C13 N1 118.70(18) . . ?
N3 C13 C14 124.2(2) . . ?
N3B C13 N1 117.13(18) . . ?
C14B C13 N1 118.70(18) . . ?
C14B C13 N3B 124.2(2) . . ?
C13 C14 H14 121.2 . . ?
C13 C14 C17 117.5(2) . . ?
C17 C14 H14 121.2 . . ?
C13 N3 C15 117.6(2) . . ?
N3 C15 H15 119.4 . . ?
N3 C15 C16 121.3(2) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 120.9 . . ?
C15 C16 C17 118.2(2) . . ?
C17 C16 H16 120.9 . . ?
C14 C17 C16 121.3(2) . . ?
C14 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C13 C14B H14B 133(4) . . ?
N2 C18 N1 116.95(18) . . ?
N2 C18 C19 124.2(2) . . ?
C19 C18 N1 118.83(19) . . ?
C18 C19 H19 120.9 . . ?
C18 C19 C20 118.3(2) . . ?
C20 C19 H19 120.9 . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 119.0(2) . . ?
C21 C20 H20 120.5 . . ?
C20 C21 H21 120.8 . . ?
C20 C21 C22 118.3(2) . . ?
C22 C21 H21 120.8 . . ?
N2 C22 C21 123.4(2) . . ?
N2 C22 H22 118.3 . . ?
C21 C22 H22 118.3 . . ?

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 -57.63(15) . . . . ?
Re1 C1 C6 C5 56.87(15) . . . . ?
Re1 C2 C3 C4 -55.60(17) . . . . ?
Re1 C3 C4 C5 -53.42(17) . . . . ?
Re1 C4 C5 C6 -55.61(16) . . . . ?
Re1 C5 C6 C1 -58.83(16) . . . . ?
Re1 C7 C8 C9 54.23(19) . . . . ?
Re1 C7 C12 C11 -53.88(19) . . . . ?
Re1 C8 C9 C10 53.18(19) . . . . ?
Re1 C9 C10 C11 56.11(19) . . . . ?
Re1 C10 C11 C12 53.71(19) . . . . ?
Re1 C11 C12 C7 53.42(19) . . . . ?
N1 C1 C2 Re1 -128.49(17) . . . . ?
N1 C1 C2 C3 173.88(17) . . . . ?
N1 C1 C6 Re1 128.71(17) . . . . ?
N1 C1 C6 C5 -174.42(17) . . . . ?
N1 C13 C14 C17 180.0(2) . . . . ?
N1 C13 N3 C15 179.8(2) . . . . ?
N1 C18 C19 C20 -179.7(2) . . . . ?
N2 C18 C19 C20 0.0(4) . . . . ?
C1 N1 C13 C14 112.3(2) . . . . ?
C1 N1 C13 N3 -68.8(3) . . . . ?
C1 N1 C13 N3B 112.3(2) . . . . ?
C1 N1 C13 C14B -68.8(3) . . . . ?
C1 N1 C18 N2 78.0(2) . . . . ?
C1 N1 C18 C19 -102.2(2) . . . . ?
C1 C2 C3 Re1 59.59(16) . . . . ?
C1 C2 C3 C4 4.0(3) . . . . ?
C2 C1 C6 Re1 -48.45(15) . . . . ?
C2 C1 C6 C5 8.4(3) . . . . ?
C2 C3 C4 Re1 55.10(16) . . . . ?
C2 C3 C4 C5 1.7(3) . . . . ?
C3 C4 C5 Re1 53.39(17) . . . . ?
C3 C4 C5 C6 -2.2(3) . . . . ?
C4 C5 C6 Re1 55.92(16) . . . . ?
C4 C5 C6 C1 -2.9(3) . . . . ?
C6 C1 C2 Re1 48.67(16) . . . . ?
C6 C1 C2 C3 -9.0(3) . . . . ?
C7 C8 C9 Re1 -53.75(19) . . . . ?
C7 C8 C9 C10 -0.6(3) . . . . ?
C8 C7 C12 Re1 55.89(19) . . . . ?
C8 C7 C12 C11 2.0(3) . . . . ?
C8 C9 C10 Re1 -53.41(19) . . . . ?
C8 C9 C10 C11 2.7(3) . . . . ?
C9 C10 C11 Re1 -56.19(19) . . . . ?
C9 C10 C11 C12 -2.5(3) . . . . ?
C10 C11 C12 Re1 -53.30(19) . . . . ?
C10 C11 C12 C7 0.1(3) . . . . ?
C12 C7 C8 Re1 -56.00(19) . . . . ?
C12 C7 C8 C9 -1.8(3) . . . . ?
C13 N1 C1 Re1 76.2(2) . . . . ?
C13 N1 C1 C2 164.41(18) . . . . ?
C13 N1 C1 C6 -12.7(3) . . . . ?
C13 N1 C18 N2 -83.0(2) . . . . ?
C13 N1 C18 C19 96.8(2) . . . . ?
C13 C14 C17 C16 0.3(4) . . . . ?
C13 N3 C15 C16 0.2(4) . . . . ?
C14 C13 N3 C15 -1.3(4) . . . . ?
N3 C13 C14 C17 1.1(4) . . . . ?
N3 C15 C16 C17 1.1(4) . . . . ?
C15 C16 C17 C14 -1.4(4) . . . . ?
C18 N1 C1 Re1 -84.0(2) . . . . ?
C18 N1 C1 C2 4.2(3) . . . . ?
C18 N1 C1 C6 -172.93(17) . . . . ?
C18 N1 C13 C14 -86.9(2) . . . . ?
C18 N1 C13 N3 92.1(2) . . . . ?
C18 N1 C13 N3B -86.9(2) . . . . ?
C18 N1 C13 C14B 92.1(2) . . . . ?
C18 N2 C22 C21 -1.3(4) . . . . ?
C18 C19 C20 C21 -0.8(4) . . . . ?
C19 C20 C21 C22 0.5(4) . . . . ?
C20 C21 C22 N2 0.6(4) . . . . ?
C22 N2 C18 N1 -179.3(2) . . . . ?
C22 N2 C18 C19 1.0(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 1.587
_oxdiff_exptl_absorpt_empirical_full_min 0.546
####################################################################### 
# 
# 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_dhv_28_08_17_mo
_database_code_depnum_ccdc_archive 'CCDC 1957340'
loop_
_audit_author_name
_audit_author_address
'Bernhard Spingler'
;Department of Chemistry, University of Zurich, Switzerland
Switzerland
;
_audit_update_record             
;
2019-10-03 deposited with the CCDC.	2020-04-03 downloaded from the CCDC.
;
_audit_creation_date             2019-10-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H22 N6 Re, F6 P, 0.25(O)'
_chemical_formula_sum            'C28 H22.50 F6 N6 O0.25 P Re'
_chemical_formula_weight         778.19
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C28 H20 N6 Re P F6'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.12699(16)
_cell_length_b                   11.2066(2)
_cell_length_c                   13.6865(2)
_cell_angle_alpha                88.3898(15)
_cell_angle_beta                 71.1433(16)
_cell_angle_gamma                86.0932(15)
_cell_volume                     1321.65(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20217
_cell_measurement_temperature    160.00(10)
_cell_measurement_theta_max      33.4940
_cell_measurement_theta_min      2.3660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.734
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             757
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 0 0.0040
0 0 0 0.0230
-3 -16 -2 0.0288
8 -5 17 0.0238
0 16 1 0.0256
2 -8 -14 0.0341
10 10 5 0.0499
-10 -10 -10 0.0271
-9 0 -17 0.0382
4 -15 2 0.0315
-9 1 9 0.0257
8 8 -8 0.0447

_exptl_crystal_size_max          0.103
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.027
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 0.0001 0.4997 -0.0129 0.0134 0.0201
-0.0000 -0.0001 -0.4997 0.0129 -0.0134 -0.0201
-2.6746 -15.6414 -1.5980 -0.6036 -0.7877 0.1232
7.7015 -4.8763 16.8477 -0.0532 -0.0710 0.9961
-0.4041 15.7036 0.7833 0.4160 0.8740 -0.2512
1.9979 -7.9917 -14.4918 0.2753 -0.8836 -0.3831
9.9807 9.9872 5.4939 0.8354 0.3414 0.3542
-9.9808 -9.9885 -10.4907 -0.7062 -0.4754 -0.5548
-8.9849 -0.0049 -16.9859 -0.1752 -0.1498 -0.9569
3.9964 -14.9768 2.4957 -0.2337 -0.8695 0.4803
-8.9504 1.3761 8.5638 -0.7928 0.6077 0.0461
7.6993 8.3468 -7.8055 0.9749 -0.0252 -0.2213

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.857
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31350
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.857
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.300
_diffrn_reflns_theta_min         2.363
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     10.00  71.00   0.50   45.00    --    9.96  38.00  90.00  122
  2  ω    -26.00  52.00   0.50   45.00    --  -11.05  57.00 -30.00  156
  3  ω      4.00  30.00   0.50   45.00    --  -11.05  57.00-150.00   52
  4  ω    -70.00  15.00   0.50   45.00    --    9.96 -19.00  90.00  170
  5  ω    -87.00 -12.00   0.50   45.00    --  -11.05 -19.00  30.00  150
  6  ω      6.00  42.00   0.50   45.00    --    9.96  19.00-120.00   72
  7  ω     -2.00  70.00   0.50   45.00    --    9.96  38.00 -30.00  144
  8  ω     54.00  82.00   0.50   45.00    --    9.96  19.00-120.00   56
  9  ω     17.00  57.00   0.50   45.00    --  -11.05  57.00 -60.00   80
 10  ω    -18.00  56.00   0.50   45.00    --  -11.05  57.00 150.00  148
 11  ω    -11.00  47.00   0.50   45.00    --  -11.05  57.00-180.00  116
;
_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      0.0683746000
_diffrn_orient_matrix_UB_12      0.0295399000
_diffrn_orient_matrix_UB_13      -0.0258635000
_diffrn_orient_matrix_UB_21      -0.0340315000
_diffrn_orient_matrix_UB_22      0.0534415000
_diffrn_orient_matrix_UB_23      0.0268078000
_diffrn_orient_matrix_UB_31      0.0306136000
_diffrn_orient_matrix_UB_32      -0.0172130000
_diffrn_orient_matrix_UB_33      0.0401450000
_diffrn_oxdiff_digest_frames     
;
01efa4af245c6fec3c8432c0fad079621d012669177
;
_diffrn_oxdiff_digest_hkl        
;
01d72c86d5a66c3bd1c7a661ad257c8405eed3
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7847
_reflns_number_total             8740
_reflns_odcompleteness_completeness 96.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         8740
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0235
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0215P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0479
_refine_ls_wR_factor_ref         0.0491
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: O1(0.25)
3.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C22(H22), C25(H25), C26(H26), C14(H14), C27(H27), C15(H15),
 C17(H17), C28(H28), 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 0.45681(2) 0.55807(2) 0.71229(2) 0.01521(3) Uani 1 1 d . . . . .
P1 P -0.24812(8) 0.71103(7) 0.95682(5) 0.03207(14) Uani 1 1 d . . . . .
F6 F -0.2099(2) 0.61259(18) 1.03169(15) 0.0553(5) Uani 1 1 d . . . . .
F4 F -0.1401(2) 0.6385(2) 0.85824(15) 0.0678(6) Uani 1 1 d . . . . .
F5 F -0.39302(19) 0.63937(17) 0.95459(12) 0.0448(4) Uani 1 1 d . . . . .
F1 F -0.3582(3) 0.7840(2) 1.05400(14) 0.0624(5) Uani 1 1 d . . . . .
F2 F -0.1029(2) 0.7809(2) 0.95786(15) 0.0591(5) Uani 1 1 d . . . . .
F3 F -0.2886(3) 0.8094(2) 0.88119(16) 0.0701(7) Uani 1 1 d . . . . .
N4 N 0.82103(19) 0.59258(17) 0.56547(13) 0.0182(3) Uani 1 1 d . . . . .
N5 N 0.8607(2) 0.59785(17) 0.46085(13) 0.0200(3) Uani 1 1 d . . . . .
N2 N 0.5829(2) 0.84792(16) 0.53730(14) 0.0206(4) Uani 1 1 d . . . . .
N6 N 1.1433(2) 0.79387(18) 0.30355(15) 0.0282(4) Uani 1 1 d . . . . .
N1 N 0.5467(2) 0.83887(16) 0.64178(14) 0.0214(4) Uani 1 1 d . . . . .
C12 C 0.6848(2) 0.4923(2) 0.72907(16) 0.0204(4) Uani 1 1 d . . . . .
C6 C 0.4210(3) 0.7283(2) 0.80088(16) 0.0220(4) Uani 1 1 d . . . . .
C8 C 0.6168(2) 0.45947(19) 0.57253(16) 0.0182(4) Uani 1 1 d . . . . .
C5 C 0.3072(3) 0.6504(2) 0.85570(17) 0.0255(5) Uani 1 1 d . . . . .
C11 C 0.5703(3) 0.4148(2) 0.78431(17) 0.0239(4) Uani 1 1 d . . . . .
C9 C 0.5023(3) 0.3824(2) 0.62815(17) 0.0215(4) Uani 1 1 d . . . . .
C7 C 0.7096(2) 0.51425(19) 0.62172(15) 0.0177(4) Uani 1 1 d . . . . .
C4 C 0.2099(3) 0.6011(2) 0.80803(18) 0.0256(5) Uani 1 1 d . . . . .
C3 C 0.2261(2) 0.6310(2) 0.70332(18) 0.0238(4) Uani 1 1 d . . . . .
N3 N 0.8685(2) 1.04174(18) 0.37943(17) 0.0303(4) Uani 1 1 d . . . . .
C21 C 0.9620(2) 0.68318(19) 0.43291(16) 0.0200(4) Uani 1 1 d . . . . .
C2 C 0.3384(2) 0.7096(2) 0.64758(17) 0.0209(4) Uani 1 1 d . . . . .
C1 C 0.4351(2) 0.76064(19) 0.69651(16) 0.0197(4) Uani 1 1 d . . . . .
C23 C 0.8950(2) 0.6738(2) 0.60213(17) 0.0237(4) Uani 1 1 d . . . . .
H23 H 0.884225 0.686391 0.672531 0.028 Uiso 1 1 calc R . . . .
C24 C 1.0330(2) 0.71561(19) 0.32350(16) 0.0205(4) Uani 1 1 d . . . . .
C22 C 0.9872(3) 0.7334(2) 0.51923(17) 0.0251(4) Uani 1 1 d . . . . .
H22 H 1.053556 0.795027 0.519462 0.030 Uiso 1 1 calc R . . . .
C25 C 0.9870(3) 0.6668(2) 0.24583(18) 0.0289(5) Uani 1 1 d . . . . .
H25 H 0.907152 0.612229 0.262477 0.035 Uiso 1 1 calc R . . . .
C10 C 0.4780(3) 0.3599(2) 0.73483(17) 0.0241(4) Uani 1 1 d . . . . .
C13 C 0.6853(3) 0.93209(19) 0.51002(17) 0.0226(4) Uani 1 1 d . . . . .
C26 C 1.0599(3) 0.6994(3) 0.14458(19) 0.0355(6) Uani 1 1 d . . . . .
H26 H 1.031475 0.666889 0.090365 0.043 Uiso 1 1 calc R . . . .
C14 C 0.7149(3) 0.9778(2) 0.59702(19) 0.0298(5) Uani 1 1 d . . . . .
H14 H 0.783005 1.038000 0.597706 0.036 Uiso 1 1 calc R . . . .
C27 C 1.1738(3) 0.7792(2) 0.12316(19) 0.0355(6) Uani 1 1 d . . . . .
H27 H 1.225594 0.802923 0.054065 0.043 Uiso 1 1 calc R . . . .
C16 C 0.7541(3) 0.96595(19) 0.40074(17) 0.0233(4) Uani 1 1 d . . . . .
C15 C 0.6246(3) 0.9165(2) 0.67919(19) 0.0293(5) Uani 1 1 d . . . . .
H15 H 0.617015 0.925914 0.749455 0.035 Uiso 1 1 calc R . . . .
C17 C 0.7022(3) 0.9199(2) 0.32542(19) 0.0298(5) Uani 1 1 d . . . . .
H17 H 0.619820 0.867531 0.343425 0.036 Uiso 1 1 calc R . . . .
C28 C 1.2116(3) 0.8243(2) 0.20416(19) 0.0335(5) Uani 1 1 d . . . . .
H28 H 1.290174 0.879886 0.188874 0.040 Uiso 1 1 calc R . . . .
C18 C 0.7739(3) 0.9523(2) 0.2230(2) 0.0365(6) Uani 1 1 d . . . . .
H18 H 0.741342 0.922253 0.169639 0.044 Uiso 1 1 calc R . . . .
C19 C 0.8927(3) 1.0287(2) 0.2001(2) 0.0372(6) Uani 1 1 d . . . . .
H19 H 0.944353 1.051626 0.130730 0.045 Uiso 1 1 calc R . . . .
C20 C 0.9348(3) 1.0708(2) 0.2799(2) 0.0357(6) Uani 1 1 d . . . . .
H20 H 1.016226 1.124008 0.263470 0.043 Uiso 1 1 calc R . . . .
H9 H 0.442(4) 0.348(3) 0.596(2) 0.039(8) Uiso 1 1 d . . . . .
H8 H 0.631(3) 0.482(2) 0.502(2) 0.020(6) Uiso 1 1 d . . . . .
H4 H 0.144(3) 0.548(3) 0.842(2) 0.029(7) Uiso 1 1 d . . . . .
H5 H 0.310(3) 0.624(3) 0.922(2) 0.026(7) Uiso 1 1 d . . . . .
H12 H 0.744(4) 0.534(3) 0.761(2) 0.034(8) Uiso 1 1 d . . . . .
H6 H 0.487(3) 0.755(3) 0.830(2) 0.029(7) Uiso 1 1 d . . . . .
H3 H 0.171(3) 0.598(3) 0.666(2) 0.027(7) Uiso 1 1 d . . . . .
H11 H 0.547(3) 0.401(3) 0.857(2) 0.030(7) Uiso 1 1 d . . . . .
H10 H 0.400(4) 0.309(3) 0.773(2) 0.036(8) Uiso 1 1 d . . . . .
H2 H 0.351(3) 0.735(3) 0.576(2) 0.029(7) Uiso 1 1 d . . . . .
O1 O 0.466(3) 0.968(2) 0.9442(17) 0.148(7) Uiso 0.25 1 d . . 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
Re1 C12 2.240(2) . ?
Re1 C6 2.237(2) . ?
Re1 C8 2.2596(19) . ?
Re1 C5 2.231(2) . ?
Re1 C11 2.229(2) . ?
Re1 C9 2.255(2) . ?
Re1 C7 2.2652(19) . ?
Re1 C4 2.237(2) . ?
Re1 C3 2.245(2) . ?
Re1 C2 2.263(2) . ?
Re1 C1 2.276(2) . ?
Re1 C10 2.237(2) . ?
P1 F6 1.5823(18) . ?
P1 F4 1.596(2) . ?
P1 F5 1.6022(17) . ?
P1 F1 1.591(2) . ?
P1 F2 1.5885(19) . ?
P1 F3 1.597(2) . ?
N4 N5 1.359(2) . ?
N4 C7 1.406(3) . ?
N4 C23 1.365(3) . ?
N5 C21 1.337(3) . ?
N2 N1 1.362(3) . ?
N2 C13 1.333(3) . ?
N6 C24 1.337(3) . ?
N6 C28 1.345(3) . ?
N1 C1 1.399(3) . ?
N1 C15 1.367(3) . ?
C12 C11 1.412(3) . ?
C12 C7 1.429(3) . ?
C12 H12 0.95(3) . ?
C6 C5 1.410(3) . ?
C6 C1 1.431(3) . ?
C6 H6 0.90(3) . ?
C8 C9 1.411(3) . ?
C8 C7 1.417(3) . ?
C8 H8 0.96(3) . ?
C5 C4 1.407(3) . ?
C5 H5 0.96(3) . ?
C11 C10 1.417(3) . ?
C11 H11 0.96(3) . ?
C9 C10 1.422(3) . ?
C9 H9 0.92(3) . ?
C4 C3 1.425(3) . ?
C4 H4 0.89(3) . ?
C3 C2 1.410(3) . ?
C3 H3 0.93(3) . ?
N3 C16 1.344(3) . ?
N3 C20 1.341(3) . ?
C21 C24 1.473(3) . ?
C21 C22 1.412(3) . ?
C2 C1 1.424(3) . ?
C2 H2 0.98(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.363(3) . ?
C24 C25 1.399(3) . ?
C22 H22 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.380(4) . ?
C10 H10 0.96(3) . ?
C13 C14 1.419(3) . ?
C13 C16 1.473(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.372(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.361(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(4) . ?
C16 C17 1.390(3) . ?
C15 H15 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.391(4) . ?
C28 H28 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.378(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.375(4) . ?
C20 H20 0.9500 . ?

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
C12 Re1 C8 66.24(8) . . ?
C12 Re1 C9 78.36(8) . . ?
C12 Re1 C7 36.99(7) . . ?
C12 Re1 C3 176.69(8) . . ?
C12 Re1 C2 143.16(8) . . ?
C12 Re1 C1 112.44(8) . . ?
C6 Re1 C12 98.53(8) . . ?
C6 Re1 C8 143.35(8) . . ?
C6 Re1 C9 176.63(8) . . ?
C6 Re1 C7 112.40(8) . . ?
C6 Re1 C4 66.38(9) . . ?
C6 Re1 C3 78.34(9) . . ?
C6 Re1 C2 66.47(8) . . ?
C6 Re1 C1 36.95(8) . . ?
C8 Re1 C7 36.51(7) . . ?
C8 Re1 C2 105.01(8) . . ?
C8 Re1 C1 115.81(8) . . ?
C5 Re1 C12 110.56(8) . . ?
C5 Re1 C6 36.79(9) . . ?
C5 Re1 C8 176.62(8) . . ?
C5 Re1 C9 143.10(9) . . ?
C5 Re1 C7 141.16(8) . . ?
C5 Re1 C4 36.72(9) . . ?
C5 Re1 C3 66.28(8) . . ?
C5 Re1 C2 78.18(8) . . ?
C5 Re1 C1 66.07(8) . . ?
C5 Re1 C10 111.91(9) . . ?
C11 Re1 C12 36.84(9) . . ?
C11 Re1 C6 110.38(8) . . ?
C11 Re1 C8 78.03(8) . . ?
C11 Re1 C5 98.75(8) . . ?
C11 Re1 C9 66.35(8) . . ?
C11 Re1 C7 66.28(8) . . ?
C11 Re1 C4 111.91(9) . . ?
C11 Re1 C3 143.24(9) . . ?
C11 Re1 C2 176.73(7) . . ?
C11 Re1 C1 141.06(8) . . ?
C11 Re1 C10 37.01(9) . . ?
C9 Re1 C8 36.43(8) . . ?
C9 Re1 C7 65.87(8) . . ?
C9 Re1 C2 116.82(8) . . ?
C9 Re1 C1 145.53(8) . . ?
C7 Re1 C1 102.31(8) . . ?
C4 Re1 C12 140.60(8) . . ?
C4 Re1 C8 145.51(8) . . ?
C4 Re1 C9 115.23(9) . . ?
C4 Re1 C7 177.52(7) . . ?
C4 Re1 C3 37.07(8) . . ?
C4 Re1 C2 66.30(9) . . ?
C4 Re1 C1 78.02(8) . . ?
C3 Re1 C8 116.94(8) . . ?
C3 Re1 C9 104.73(9) . . ?
C3 Re1 C7 145.30(8) . . ?
C3 Re1 C2 36.45(9) . . ?
C3 Re1 C1 65.68(8) . . ?
C2 Re1 C7 115.42(8) . . ?
C2 Re1 C1 36.56(8) . . ?
C10 Re1 C12 66.63(9) . . ?
C10 Re1 C6 140.59(8) . . ?
C10 Re1 C8 66.12(8) . . ?
C10 Re1 C9 36.91(8) . . ?
C10 Re1 C7 78.34(8) . . ?
C10 Re1 C4 101.22(9) . . ?
C10 Re1 C3 115.12(9) . . ?
C10 Re1 C2 145.26(9) . . ?
C10 Re1 C1 177.53(7) . . ?
F6 P1 F4 90.96(13) . . ?
F6 P1 F5 89.78(10) . . ?
F6 P1 F1 89.89(12) . . ?
F6 P1 F2 90.13(10) . . ?
F6 P1 F3 179.22(11) . . ?
F4 P1 F5 89.84(10) . . ?
F4 P1 F3 89.01(14) . . ?
F1 P1 F4 178.89(11) . . ?
F1 P1 F5 89.45(11) . . ?
F1 P1 F3 90.13(13) . . ?
F2 P1 F4 89.40(12) . . ?
F2 P1 F5 179.23(13) . . ?
F2 P1 F1 91.32(12) . . ?
F2 P1 F3 90.65(11) . . ?
F3 P1 F5 89.44(10) . . ?
N5 N4 C7 119.83(17) . . ?
N5 N4 C23 111.66(18) . . ?
C23 N4 C7 128.42(18) . . ?
C21 N5 N4 104.46(17) . . ?
C13 N2 N1 104.54(18) . . ?
C24 N6 C28 117.3(2) . . ?
N2 N1 C1 119.40(17) . . ?
N2 N1 C15 111.79(19) . . ?
C15 N1 C1 128.72(19) . . ?
Re1 C12 H12 126.1(18) . . ?
C11 C12 Re1 71.14(13) . . ?
C11 C12 C7 119.7(2) . . ?
C11 C12 H12 122.3(19) . . ?
C7 C12 Re1 72.47(11) . . ?
C7 C12 H12 118.0(19) . . ?
Re1 C6 H6 125.3(18) . . ?
C5 C6 Re1 71.35(13) . . ?
C5 C6 C1 119.8(2) . . ?
C5 C6 H6 120.2(19) . . ?
C1 C6 Re1 72.97(12) . . ?
C1 C6 H6 120(2) . . ?
Re1 C8 H8 125.0(15) . . ?
C9 C8 Re1 71.59(12) . . ?
C9 C8 C7 120.63(19) . . ?
C9 C8 H8 122.4(17) . . ?
C7 C8 Re1 71.96(11) . . ?
C7 C8 H8 116.8(17) . . ?
Re1 C5 H5 120.9(16) . . ?
C6 C5 Re1 71.86(12) . . ?
C6 C5 H5 116.5(18) . . ?
C4 C5 Re1 71.89(12) . . ?
C4 C5 C6 120.8(2) . . ?
C4 C5 H5 122.1(18) . . ?
Re1 C11 H11 125.5(17) . . ?
C12 C11 Re1 72.02(13) . . ?
C12 C11 C10 120.7(2) . . ?
C12 C11 H11 121.9(18) . . ?
C10 C11 Re1 71.82(13) . . ?
C10 C11 H11 117.3(18) . . ?
Re1 C9 H9 128.3(19) . . ?
C8 C9 Re1 71.98(12) . . ?
C8 C9 C10 120.0(2) . . ?
C8 C9 H9 120(2) . . ?
C10 C9 Re1 70.87(12) . . ?
C10 C9 H9 120(2) . . ?
N4 C7 Re1 128.29(14) . . ?
N4 C7 C12 120.74(19) . . ?
N4 C7 C8 119.77(18) . . ?
C12 C7 Re1 70.54(11) . . ?
C8 C7 Re1 71.53(11) . . ?
C8 C7 C12 119.5(2) . . ?
Re1 C4 H4 125.0(18) . . ?
C5 C4 Re1 71.38(12) . . ?
C5 C4 C3 119.5(2) . . ?
C5 C4 H4 119.8(18) . . ?
C3 C4 Re1 71.77(12) . . ?
C3 C4 H4 120.5(18) . . ?
Re1 C3 H3 125.2(17) . . ?
C4 C3 Re1 71.16(12) . . ?
C4 C3 H3 124.2(19) . . ?
C2 C3 Re1 72.44(12) . . ?
C2 C3 C4 120.5(2) . . ?
C2 C3 H3 115.2(19) . . ?
C20 N3 C16 116.8(2) . . ?
N5 C21 C24 120.95(19) . . ?
N5 C21 C22 111.7(2) . . ?
C22 C21 C24 127.3(2) . . ?
Re1 C2 H2 131.2(16) . . ?
C3 C2 Re1 71.11(13) . . ?
C3 C2 C1 119.8(2) . . ?
C3 C2 H2 123.3(18) . . ?
C1 C2 Re1 72.21(12) . . ?
C1 C2 H2 116.8(18) . . ?
N1 C1 Re1 129.36(14) . . ?
N1 C1 C6 120.20(19) . . ?
N1 C1 C2 120.20(19) . . ?
C6 C1 Re1 70.07(12) . . ?
C2 C1 Re1 71.23(12) . . ?
C2 C1 C6 119.6(2) . . ?
N4 C23 H23 126.3 . . ?
C22 C23 N4 107.47(19) . . ?
C22 C23 H23 126.3 . . ?
N6 C24 C21 115.88(19) . . ?
N6 C24 C25 122.5(2) . . ?
C25 C24 C21 121.6(2) . . ?
C21 C22 H22 127.7 . . ?
C23 C22 C21 104.7(2) . . ?
C23 C22 H22 127.7 . . ?
C24 C25 H25 120.6 . . ?
C26 C25 C24 118.8(2) . . ?
C26 C25 H25 120.6 . . ?
Re1 C10 H10 128.2(18) . . ?
C11 C10 Re1 71.17(13) . . ?
C11 C10 C9 119.5(2) . . ?
C11 C10 H10 119.9(18) . . ?
C9 C10 Re1 72.22(13) . . ?
C9 C10 H10 120.6(18) . . ?
N2 C13 C14 111.5(2) . . ?
N2 C13 C16 120.5(2) . . ?
C14 C13 C16 128.0(2) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 C25 119.2(2) . . ?
C27 C26 H26 120.4 . . ?
C13 C14 H14 127.5 . . ?
C15 C14 C13 104.9(2) . . ?
C15 C14 H14 127.5 . . ?
C26 C27 H27 120.7 . . ?
C26 C27 C28 118.6(2) . . ?
C28 C27 H27 120.7 . . ?
N3 C16 C13 116.2(2) . . ?
N3 C16 C17 123.1(2) . . ?
C17 C16 C13 120.7(2) . . ?
N1 C15 H15 126.4 . . ?
C14 C15 N1 107.2(2) . . ?
C14 C15 H15 126.4 . . ?
C16 C17 H17 120.8 . . ?
C16 C17 C18 118.4(2) . . ?
C18 C17 H17 120.8 . . ?
N6 C28 C27 123.6(2) . . ?
N6 C28 H28 118.2 . . ?
C27 C28 H28 118.2 . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 119.0(3) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 H19 120.8 . . ?
C20 C19 C18 118.4(2) . . ?
C20 C19 H19 120.8 . . ?
N3 C20 C19 124.2(3) . . ?
N3 C20 H20 117.9 . . ?
C19 C20 H20 117.9 . . ?

# end Validation Reply Form
_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 1.534
_oxdiff_exptl_absorpt_empirical_full_min 0.460
# start Validation Reply Form
_vrf_PLAT430_dhv_28_08_17_mo     
;
PROBLEM: Short Inter D...A Contact  O1       ..O1       .       1.99 Ang.  
RESPONSE: O1 has an occupancy of 0.25. Therefore, a short contact 
betweeen O1 and its symmetry generated equivalent does not exist.
;
####################################################################### 
# 
# 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_dhv-160-02_021018
_database_code_depnum_ccdc_archive 'CCDC 1957341'
loop_
_audit_author_name
_audit_author_address
'Bernhard Spingler'
;Department of Chemistry, University of Zurich, Switzerland
Switzerland
;
_audit_update_record             
;
2019-10-03 deposited with the CCDC.	2020-04-03 downloaded from the CCDC.
;
_audit_creation_date             2019-09-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H28 Co F3 N4 O5 Re S, 2(C F3 O3 S)'
_chemical_formula_sum            'C36 H28 Co F9 N4 O11 Re S3'
_chemical_formula_weight         1204.93
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H60 Re Co F9 N4 O13 S3 '
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'
Co Co -2.3653 3.6143 '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'
S S 0.3331 0.5567 '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           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   24.24000(10)
_cell_length_b                   8.25330(10)
_cell_length_c                   42.2847(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.7090(10)
_cell_angle_gamma                90
_cell_volume                     8450.03(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    99954
_cell_measurement_temperature    160.00(10)
_cell_measurement_theta_max      79.2570
_cell_measurement_theta_min      3.5430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.914
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.114
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4728
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 0 -27 0.0312
-4 0 27 0.0346
-1 5 -6 0.1310
-3 -4 14 0.1146
7 -4 -10 0.1065
11 0 -20 0.0437
-11 0 20 0.0336
15 0 -7 0.0479
-15 0 7 0.0288
-5 -5 -11 0.1061
-2 5 14 0.1092
-13 0 -14 0.0367
13 0 14 0.0542
0 0 -27 0.0234
-7 2 23 0.0612

_exptl_crystal_size_max          0.267
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.066
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
3.5866 0.0361 -26.9823 -0.7848 -0.1463 -0.6023
-3.5354 -0.0673 26.9973 0.7887 0.1471 0.5969
-0.6104 5.2220 -6.0084 -0.7675 0.2718 0.5806
-3.2280 -4.4919 14.1142 0.9204 -0.3256 -0.2164
6.9005 -4.4393 -10.1032 0.2099 -0.0751 -0.9748
11.2155 -0.0568 -20.1341 -0.5808 0.3547 -0.7326
-11.2149 0.0239 20.1369 0.5847 -0.3571 0.7285
15.3224 -0.0158 -7.4649 -0.2222 0.7465 -0.6272
-15.3353 -0.0206 7.3683 0.2236 -0.7511 0.6212
-4.8326 -4.6161 -10.6979 0.2194 -0.7415 -0.6340
-2.0629 4.5800 13.9355 -0.1181 0.4009 0.9085
-13.0082 0.1479 -14.3426 -0.4234 -0.8894 0.1723
13.0794 -0.1917 14.1396 0.4225 0.8875 -0.1839
0.4030 0.0164 -27.4368 -0.7938 -0.3289 -0.5115
-7.0026 2.0041 23.0029 0.4396 0.0567 0.9007

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            172912
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.571
_diffrn_reflns_theta_min         3.556
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -47.00   7.00   0.50    0.65    --  -49.62  57.00  90.00  108
  2  ω    -83.00  21.00   0.50    0.65    --  -49.62   0.00  30.00  208
  3  ω     68.00  98.00   0.50    0.65    --   49.62-125.00   0.00   60
  4  ω     33.00  64.00   0.50    2.61    --  110.00 -30.00  90.00   62
  5  ω     40.00  68.00   0.50    2.61    --  110.00 -30.00  60.00   56
  6  ω     37.00  77.00   0.50    2.61    --  110.00 -45.00  60.00   80
  7  ω     35.00  69.00   0.50    2.61    --  110.00 -30.00 120.00   68
  8  ω     32.00  66.00   0.50    2.61    --  110.00 -30.00 150.00   68
  9  ω     58.00 106.00   0.50    2.61    --  110.00 -94.00  90.00   96
 10  ω     38.00  72.00   0.50    2.61    --  110.00 -45.00 -30.00   68
 11  ω     31.00  56.00   0.50    2.61    --  110.00 -30.00 -60.00   50
 12  ω     38.00  65.00   0.50    2.61    --  110.00 -30.00 -90.00   54
 13  ω     34.00  76.00   0.50    2.61    --  110.00 -45.00 -60.00   84
 14  ω     74.00 109.00   0.50    2.61    --  110.00 -94.00-120.00   70
 15  ω     40.00 124.00   0.50    2.61    --  110.00 -62.00-101.00  168
 16  ω    107.00 174.00   0.50    2.61    --  110.00  15.00-180.00  134
 17  ω    102.00 177.00   0.50    2.61    --  110.00  62.00  35.00  150
 18  ω    136.00 167.00   0.50    2.61    --  110.00  45.00  90.00   62
 19  ω     99.00 175.00   0.50    2.61    --  110.00  61.00  60.00  152
 20  ω     36.00  61.00   0.50    2.61    --  110.00 -45.00 -90.00   50
 21  ω     38.00  65.00   0.50    2.61    --  110.00 -30.00 -30.00   54
 22  ω   -115.00 -88.00   0.50    0.65    --  -49.62   0.00  30.00   54
 23  ω   -125.00 -78.00   0.50    0.65    --  -49.62-125.00-150.00   94
 24  ω   -125.00-100.00   0.50    0.65    --  -49.62-125.00-180.00   50
 25  ω    -62.00  16.00   0.50    0.65    --  -49.62  19.00-150.00  156
 26  ω      5.00  30.00   0.50    0.65    --  -49.62  19.00 -30.00   50
 27  ω    -53.00 -13.00   0.50    0.65    --  -49.62  19.00 -30.00   80
 28  ω     36.00  89.00   0.50    0.65    --   49.62  38.00 150.00  106
 29  ω     39.00  99.00   0.50    0.65    --   49.62  57.00-180.00  120
 30  ω    -42.00 -12.00   0.50    2.61    --  -88.50  30.00 -90.00   60
 31  ω     96.00 136.00   0.50    2.61    --  110.00  45.00 120.00   80
 32  ω     96.00 130.00   0.50    2.61    --  110.00  45.00  30.00   68
 33  ω     98.00 127.00   0.50    2.61    --  110.00  15.00   0.00   58
 34  ω    102.00 141.00   0.50    2.61    --  110.00  56.00-177.76   78
 35  ω     97.00 124.00   0.50    2.61    --  110.00  30.00-180.00   54
 36  ω    105.00 131.00   0.50    2.61    --  110.00  45.00 -60.00   52
 37  ω    148.00 174.00   0.50    2.61    --  110.00  45.00 -60.00   52
 38  ω    149.00 175.00   0.50    2.61    --  110.00  45.00  90.00   52
 39  ω    130.00 174.00   0.50    2.61    --  110.00  45.00   0.00   88
 40  ω    108.00 148.00   0.50    2.61    --  110.00  15.00 -60.00   80
 41  ω     98.00 138.00   0.50    2.61    --  110.00  45.00-180.00   80
 42  ω    146.00 178.00   0.50    2.61    --  110.00  45.00-120.00   64
 43  ω     96.00 122.00   0.50    2.61    --  110.00  45.00 150.00   52
 44  ω     96.00 126.00   0.50    2.61    --  110.00  45.00   0.00   60
 45  ω     97.00 123.00   0.50    2.61    --  110.00  45.00 -30.00   52
 46  ω    140.00 170.00   0.50    2.61    --  110.00  45.00 -30.00   60
 47  ω    106.00 139.00   0.50    2.61    --  110.00  30.00   0.00   66
 48  ω     95.00 120.00   0.50    2.61    --  110.00  48.00 132.01   50
 49  ω    145.00 173.00   0.50    2.61    --  110.00  15.00  30.00   56
 50  ω    149.00 174.00   0.50    2.61    --  110.00  30.00 -90.00   50
 51  ω    140.00 167.00   0.50    2.61    --  110.00  45.00 120.00   54
 52  ω    101.00 131.00   0.50    2.61    --  110.00  45.00  90.00   60
 53  ω     96.00 130.00   0.50    2.61    --  110.00  45.00 141.43   68
 54  ω     98.00 147.00   0.50    2.61    --  110.00  41.00 172.20   98
 55  ω    122.00 170.00   0.50    2.61    --  110.00  46.00 -69.73   96
 56  ω     96.00 122.00   0.50    2.61    --  110.00  54.00-125.52   52
 57  ω    143.00 169.00   0.50    2.61    --  110.00  54.00-125.52   52
 58  ω    104.00 130.00   0.50    2.61    --  110.00  40.00  -8.84   52
 59  ω    102.00 129.00   0.50    2.61    --  110.00  25.00 -11.62   54
 60  ω    139.00 165.00   0.50    2.61    --  110.00  45.00 114.69   52
 61  ω    100.00 127.00   0.50    2.61    --  110.00  53.00 142.68   54
 62  ω    -66.00  24.00   0.50    0.65    --  -49.62  57.00 -60.00  180
 63  ω    -66.00  24.00   0.50    0.65    --  -49.62  57.00 120.00  180
 64  ω    -66.00  24.00   0.50    0.65    --  -49.62  57.00-120.00  180
 65  ω     33.00 123.00   0.50    0.65    --   49.62  57.00  60.00  180
 66  ω     33.00 123.00   0.50    0.65    --   49.62  57.00 -30.00  180
 67  ω     33.00 123.00   0.50    0.65    --   49.62  57.00 150.00  180
 68  ω     33.00 123.00   0.50    0.65    --   49.62  57.00-120.00  180
 69  ω     33.00 123.00   0.50    0.65    --   49.62  57.00   0.00  180
 70  ω     33.00 123.00   0.50    0.65    --   49.62  57.00  30.00  180
 71  ω     33.00  93.00   0.50    0.65    --   49.62  57.00 120.00  120
 72  ω     33.00 123.00   0.50    0.65    --   49.62  57.00 -90.00  180
;
_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      -0.0005604000
_diffrn_orient_matrix_UB_12      -0.1138315000
_diffrn_orient_matrix_UB_13      0.0288575000
_diffrn_orient_matrix_UB_21      0.0550489000
_diffrn_orient_matrix_UB_22      0.0732586000
_diffrn_orient_matrix_UB_23      0.0128385000
_diffrn_orient_matrix_UB_31      -0.0319093000
_diffrn_orient_matrix_UB_32      0.1284534000
_diffrn_orient_matrix_UB_33      0.0182516000
_diffrn_oxdiff_digest_frames     
;
0133fa66436434d5d6966d36f2f46e592c0653675d0
;
_diffrn_oxdiff_digest_hkl        
;
011a3efdefe0a46368cf06fcae04d4ec714731
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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                17358
_reflns_number_total             18124
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.850
_refine_diff_density_min         -2.675
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.354
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1180
_refine_ls_number_reflns         18124
_refine_ls_number_restraints     103
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0692
_refine_ls_restrained_S_all      1.356
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+141.7974P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1587
_refine_ls_wR_factor_ref         0.1594
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O2-H2A
 0.86 with sigma of 0.02
3. Rigid body (RIGU) restrains
 O2, O6, C3, C4, C5, C6
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C38, C39, C40, C41
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C44, C43, C48, C47, C46, C45
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C11, C12, C8, C9, C10, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4.a Rotating group:
 O13(H13A,H13B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C15(H15), C16(H16), C17(H17),
 C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C30(H30),
  C31(H31), C32(H32), C33(H33), C38(H38), C39(H39), C40(H40), C41(H41),
 C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C51(H51),
  C52(H52), C53(H53), C56(H56), C57(H57), C58(H58), C59(H59), C61(H61),
 C62(H62), C63(H63), C66(H66), C67(H67), C68(H68), C69(H69), C7(H7), C8(H8),
 C9(H9), C10(H10), C11(H11), C12(H12)
4.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O12(H12A)
;
_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 0.78779(2) 0.73500(5) 0.36621(2) 0.02671(10) Uani 1 1 d . . . . .
Re2 Re 0.28829(2) 0.32927(5) 0.37372(2) 0.02520(10) Uani 1 1 d . . . . .
Co1 Co 1.01106(5) 0.45053(16) 0.37336(3) 0.0184(3) Uani 1 1 d . . . . .
Co2 Co 0.51107(5) 0.61363(15) 0.37492(3) 0.0165(2) Uani 1 1 d . . . . .
S1 S 1.11550(8) 0.7374(3) 0.37518(5) 0.0252(4) Uani 1 1 d . . . . .
S2 S 0.89389(10) 0.2816(3) 0.28580(5) 0.0363(5) Uani 1 1 d . . . . .
S3 S 0.88888(9) 0.3049(3) 0.45533(5) 0.0303(5) Uani 1 1 d . . . . .
S4 S 0.61561(8) 0.3290(3) 0.37282(5) 0.0251(4) Uani 1 1 d . . . . .
S5 S 0.39116(9) 0.7725(3) 0.28968(5) 0.0319(5) Uani 1 1 d . . . . .
S6 S 0.39489(8) 0.7642(3) 0.46121(4) 0.0232(4) Uani 1 1 d . . . . .
F1 F 1.1975(2) 0.6620(9) 0.41411(16) 0.0563(18) Uani 1 1 d . . . . .
F2 F 1.1254(2) 0.7400(8) 0.43704(13) 0.0469(15) Uani 1 1 d . . . . .
F3 F 1.1756(3) 0.9140(8) 0.41454(16) 0.0554(17) Uani 1 1 d . . . . .
F4 F 0.7874(3) 0.2839(15) 0.2765(2) 0.114(5) Uani 1 1 d . . . . .
F5 F 0.8241(4) 0.0472(16) 0.2739(3) 0.120(5) Uani 1 1 d . . . . .
F6 F 0.8322(4) 0.2165(17) 0.23591(18) 0.128(5) Uani 1 1 d . . . . .
F7 F 0.8274(5) 0.0699(16) 0.4733(2) 0.126(5) Uani 1 1 d . . . . .
F8 F 0.8227(3) 0.2888(16) 0.50152(16) 0.106(4) Uani 1 1 d . . . . .
F9 F 0.7828(3) 0.273(2) 0.45570(19) 0.137(6) Uani 1 1 d . . . . .
F10 F 0.6786(3) 0.1507(8) 0.41032(16) 0.0537(17) Uani 1 1 d . . . . .
F11 F 0.6307(2) 0.3245(8) 0.43433(13) 0.0467(15) Uani 1 1 d . . . . .
F12 F 0.7009(2) 0.4020(9) 0.40979(16) 0.0540(18) Uani 1 1 d . . . . .
F13 F 0.2845(3) 0.7758(15) 0.2803(2) 0.109(4) Uani 1 1 d . . . . .
F14 F 0.3226(4) 1.0107(15) 0.2790(3) 0.112(4) Uani 1 1 d . . . . .
F15 F 0.3299(4) 0.8474(15) 0.24003(18) 0.109(4) Uani 1 1 d . . . . .
F16 F 0.3112(4) 0.9436(14) 0.4746(2) 0.105(4) Uani 1 1 d . . . . .
F17 F 0.2899(3) 0.7022(17) 0.45936(17) 0.117(5) Uani 1 1 d . . . . .
F18 F 0.3247(3) 0.7398(12) 0.50571(14) 0.076(3) Uani 1 1 d . . . . .
O1 O 0.9089(2) 0.9459(7) 0.36085(15) 0.0283(13) Uani 1 1 d . . . . .
H1 H 0.935763 1.010095 0.361446 0.042 Uiso 1 1 calc GR . . . .
O2 O 0.9458(2) 0.2895(8) 0.37165(14) 0.0266(13) Uani 1 1 d D U . . .
H2A H 0.928(4) 0.272(13) 0.3884(15) 0.040 Uiso 1 1 d DR . . . .
H2B H 0.924(4) 0.282(14) 0.357(3) 0.040 Uiso 1 1 d R . . . .
O3 O 1.0958(2) 0.5706(7) 0.37745(14) 0.0259(13) Uani 1 1 d . . . . .
O4 O 1.0717(2) 0.8563(8) 0.37726(16) 0.0330(14) Uani 1 1 d . . . . .
O5 O 1.1545(3) 0.7641(10) 0.35109(16) 0.0424(17) Uani 1 1 d . . . . .
O6 O 0.8835(3) 0.2566(11) 0.31860(15) 0.050(2) Uani 1 1 d . U . . .
O7 O 0.8959(4) 0.4471(11) 0.2763(2) 0.073(3) Uani 1 1 d . . . . .
O8 O 0.9358(3) 0.1795(10) 0.27354(17) 0.0463(19) Uani 1 1 d . . . . .
O9 O 0.8853(4) 0.4777(9) 0.45746(18) 0.062(2) Uani 1 1 d . . . . .
O10 O 0.8839(2) 0.2415(8) 0.42334(13) 0.0299(13) Uani 1 1 d . . . . .
O11 O 0.9316(3) 0.2355(11) 0.47476(17) 0.053(2) Uani 1 1 d . . . . .
O12 O 0.4082(2) 0.1181(7) 0.36639(14) 0.0239(12) Uani 1 1 d . . . . .
H12A H 0.434521 0.052670 0.365288 0.036 Uiso 1 1 calc GR . . . .
O13 O 0.4457(2) 0.7766(7) 0.37508(13) 0.0225(12) Uani 1 1 d . . . . .
H13A H 0.426682 0.765801 0.392206 0.034 Uiso 1 1 d GR . . . .
H13B H 0.420979 0.754972 0.359687 0.034 Uiso 1 1 d GR . . . .
O14 O 0.5966(2) 0.4953(7) 0.37603(13) 0.0227(12) Uani 1 1 d . . . . .
O15 O 0.5728(3) 0.2097(7) 0.37600(16) 0.0325(14) Uani 1 1 d . . . . .
O16 O 0.6524(3) 0.3039(9) 0.34771(15) 0.0416(17) Uani 1 1 d . . . . .
O17 O 0.3811(3) 0.7937(10) 0.32265(15) 0.0435(18) Uani 1 1 d . . . . .
O18 O 0.3919(4) 0.6081(10) 0.27943(19) 0.059(2) Uani 1 1 d . . . . .
O19 O 0.4333(3) 0.8739(10) 0.27764(17) 0.0455(19) Uani 1 1 d . . . . .
O20 O 0.3877(2) 0.8185(8) 0.42853(13) 0.0269(13) Uani 1 1 d . . . . .
O21 O 0.4063(3) 0.5956(9) 0.46438(16) 0.0428(17) Uani 1 1 d . . . . .
O22 O 0.4280(3) 0.8672(9) 0.48148(16) 0.0455(19) Uani 1 1 d . . . . .
N1 N 0.9930(3) 0.6071(9) 0.33510(15) 0.0200(13) Uani 1 1 d . . . . .
N2 N 1.0460(3) 0.3240(8) 0.33589(15) 0.0211(14) Uani 1 1 d . . . . .
N3 N 0.9840(3) 0.6279(8) 0.40479(15) 0.0203(14) Uani 1 1 d . . . . .
N4 N 1.0383(3) 0.3511(9) 0.41731(15) 0.0235(14) Uani 1 1 d . . . . .
N5 N 0.4903(2) 0.4544(8) 0.33753(14) 0.0171(13) Uani 1 1 d . . . . .
N6 N 0.5420(3) 0.7388(8) 0.33615(14) 0.0198(13) Uani 1 1 d . . . . .
N7 N 0.4874(2) 0.4377(8) 0.40752(14) 0.0168(12) Uani 1 1 d . . . . .
N8 N 0.5423(3) 0.7164(8) 0.41782(14) 0.0191(13) Uani 1 1 d . . . . .
C1 C 0.8768(3) 0.6750(11) 0.3585(2) 0.0244(17) Uani 1 1 d . . . . .
C2 C 0.8475(4) 0.6852(13) 0.3287(2) 0.033(2) Uani 1 1 d . . . . .
H2 H 0.860063 0.755357 0.312751 0.039 Uiso 1 1 calc R . . . .
C3 C 0.7993(4) 0.5894(14) 0.3229(2) 0.042(2) Uani 1 1 d . U . . .
H3 H 0.779535 0.597130 0.303023 0.051 Uiso 1 1 calc R . . . .
C4 C 0.7804(4) 0.4845(13) 0.3458(3) 0.039(2) Uani 1 1 d . U . . .
H4 H 0.748130 0.421206 0.341579 0.047 Uiso 1 1 calc R . . . .
C5 C 0.8097(3) 0.4729(12) 0.3757(2) 0.0344(19) Uani 1 1 d . U . . .
H5 H 0.797839 0.398985 0.391202 0.041 Uiso 1 1 calc R . . . .
C6 C 0.8568(3) 0.5719(11) 0.3823(2) 0.0299(18) Uani 1 1 d . U . . .
H6 H 0.874966 0.569124 0.402698 0.036 Uiso 1 1 calc R . . . .
C13 C 0.9286(3) 0.7835(10) 0.36387(19) 0.0219(16) Uani 1 1 d . . . . .
C14 C 0.9671(3) 0.7507(10) 0.33638(18) 0.0203(16) Uani 1 1 d . . . . .
C15 C 0.9700(4) 0.8643(11) 0.3122(2) 0.0278(18) Uani 1 1 d . . . . .
H15 H 0.950613 0.964093 0.313463 0.033 Uiso 1 1 calc R . . . .
C16 C 1.0010(4) 0.8316(12) 0.2865(2) 0.031(2) Uani 1 1 d . . . . .
H16 H 1.003834 0.908839 0.270042 0.037 Uiso 1 1 calc R . . . .
C17 C 1.0279(4) 0.6842(12) 0.28517(19) 0.031(2) Uani 1 1 d . . . . .
H17 H 1.049103 0.658040 0.267529 0.037 Uiso 1 1 calc R . . . .
C18 C 1.0237(3) 0.5756(11) 0.30983(18) 0.0239(17) Uani 1 1 d . . . . .
C19 C 1.0505(3) 0.4144(10) 0.30943(18) 0.0221(16) Uani 1 1 d . . . . .
C20 C 1.0776(4) 0.3552(13) 0.2836(2) 0.033(2) Uani 1 1 d . . . . .
H20 H 1.080893 0.420434 0.265264 0.040 Uiso 1 1 calc R . . . .
C21 C 1.0997(4) 0.2017(13) 0.2847(2) 0.036(2) Uani 1 1 d . . . . .
H21 H 1.118665 0.160819 0.267212 0.043 Uiso 1 1 calc R . . . .
C22 C 1.0943(4) 0.1084(12) 0.3111(2) 0.0303(19) Uani 1 1 d . . . . .
H22 H 1.108671 0.001307 0.312139 0.036 Uiso 1 1 calc R . . . .
C23 C 1.0673(3) 0.1743(12) 0.33626(19) 0.0281(18) Uani 1 1 d . . . . .
H23 H 1.063760 0.110067 0.354693 0.034 Uiso 1 1 calc R . . . .
C24 C 0.9555(3) 0.7645(11) 0.39732(18) 0.0246(17) Uani 1 1 d . . . . .
C25 C 0.9483(4) 0.8859(12) 0.4194(2) 0.0293(19) Uani 1 1 d . . . . .
H25 H 0.927077 0.979365 0.413982 0.035 Uiso 1 1 calc R . . . .
C26 C 0.9727(4) 0.8692(11) 0.4497(2) 0.0302(19) Uani 1 1 d . . . . .
H26 H 0.968836 0.952407 0.464917 0.036 Uiso 1 1 calc R . . . .
C27 C 1.0019(4) 0.7333(12) 0.4573(2) 0.031(2) Uani 1 1 d . . . . .
H27 H 1.019029 0.721001 0.477850 0.037 Uiso 1 1 calc R . . . .
C28 C 1.0065(3) 0.6116(11) 0.43450(18) 0.0218(16) Uani 1 1 d . . . . .
C29 C 1.0364(3) 0.4578(11) 0.44137(17) 0.0217(16) Uani 1 1 d . . . . .
C30 C 1.0611(4) 0.4237(12) 0.4710(2) 0.030(2) Uani 1 1 d . . . . .
H30 H 1.060304 0.501719 0.487492 0.036 Uiso 1 1 calc R . . . .
C31 C 1.0863(4) 0.2783(13) 0.4763(2) 0.036(2) Uani 1 1 d . . . . .
H31 H 1.103932 0.255033 0.496306 0.043 Uiso 1 1 calc R . . . .
C32 C 1.0862(4) 0.1645(13) 0.4522(2) 0.037(2) Uani 1 1 d . . . . .
H32 H 1.102245 0.060452 0.455574 0.044 Uiso 1 1 calc R . . . .
C33 C 1.0619(4) 0.2073(12) 0.4230(2) 0.032(2) Uani 1 1 d . . . . .
H33 H 1.062098 0.130547 0.406252 0.038 Uiso 1 1 calc R . . . .
C34 C 1.1558(3) 0.7652(11) 0.4121(2) 0.0290(19) Uani 1 1 d . . . . .
C35 C 0.8307(5) 0.203(2) 0.2670(3) 0.074(5) Uani 1 1 d . . . . .
C36 C 0.8263(5) 0.234(2) 0.4720(3) 0.067(4) Uani 1 1 d . . . . .
C37 C 0.3768(3) 0.3871(9) 0.36409(19) 0.0200(15) Uani 1 1 d . . . . .
C38 C 0.3589(3) 0.4922(10) 0.3881(2) 0.0250(16) Uani 1 1 d . U . . .
H38 H 0.379019 0.499114 0.407878 0.030 Uiso 1 1 calc R . . . .
C39 C 0.3102(3) 0.5879(10) 0.3821(2) 0.0281(16) Uani 1 1 d . U . . .
H39 H 0.297996 0.659192 0.397965 0.034 Uiso 1 1 calc R . . . .
C40 C 0.2809(3) 0.5770(10) 0.3534(2) 0.0273(15) Uani 1 1 d . U . . .
H40 H 0.248919 0.641997 0.349791 0.033 Uiso 1 1 calc R . . . .
C41 C 0.2973(4) 0.4722(12) 0.3295(2) 0.0331(19) Uani 1 1 d . U . . .
H41 H 0.276493 0.464769 0.309972 0.040 Uiso 1 1 calc R . . . .
C42 C 0.3451(4) 0.3786(11) 0.3350(2) 0.0278(18) Uani 1 1 d . . . . .
H42 H 0.356605 0.307657 0.318927 0.033 Uiso 1 1 calc R . . . .
C43 C 0.2941(4) 0.0900(14) 0.3987(3) 0.048(2) Uani 1 1 d . U . . .
H43 H 0.326180 0.031577 0.405720 0.058 Uiso 1 1 calc R . . . .
C44 C 0.2712(5) 0.2009(16) 0.4186(4) 0.062(3) Uani 1 1 d . U . . .
H44 H 0.287711 0.219509 0.439066 0.075 Uiso 1 1 calc R . . . .
C45 C 0.2233(5) 0.2866(17) 0.4085(4) 0.066(3) Uani 1 1 d . U . . .
H45 H 0.207119 0.360718 0.422511 0.079 Uiso 1 1 calc R . . . .
C46 C 0.2001(5) 0.2648(16) 0.3791(4) 0.062(2) Uani 1 1 d . U . . .
H46 H 0.167631 0.323104 0.372774 0.075 Uiso 1 1 calc R . . . .
C47 C 0.2235(5) 0.1567(16) 0.3575(4) 0.062(3) Uani 1 1 d . U . . .
H47 H 0.207998 0.147846 0.336548 0.075 Uiso 1 1 calc R . . . .
C48 C 0.2699(5) 0.0613(16) 0.3671(3) 0.058(2) Uani 1 1 d . U . . .
H48 H 0.284582 -0.017796 0.353478 0.070 Uiso 1 1 calc R . . . .
C49 C 0.4290(3) 0.2785(9) 0.36840(18) 0.0190(15) Uani 1 1 d . . . . .
C50 C 0.4644(3) 0.3120(10) 0.33974(18) 0.0192(15) Uani 1 1 d . . . . .
C51 C 0.4647(3) 0.1978(10) 0.31561(19) 0.0243(17) Uani 1 1 d . . . . .
H51 H 0.445106 0.098690 0.317330 0.029 Uiso 1 1 calc R . . . .
C52 C 0.4940(4) 0.2312(11) 0.2889(2) 0.0281(18) Uani 1 1 d . . . . .
H52 H 0.495468 0.153489 0.272386 0.034 Uiso 1 1 calc R . . . .
C53 C 0.5207(4) 0.3759(11) 0.28649(19) 0.0264(18) Uani 1 1 d . . . . .
H53 H 0.540693 0.400392 0.268313 0.032 Uiso 1 1 calc R . . . .
C54 C 0.5180(3) 0.4875(10) 0.31122(17) 0.0193(15) Uani 1 1 d . . . . .
C55 C 0.5452(3) 0.6462(11) 0.30999(17) 0.0221(16) Uani 1 1 d . . . . .
C56 C 0.5710(4) 0.7018(11) 0.2834(2) 0.0293(19) Uani 1 1 d . . . . .
H56 H 0.573550 0.634561 0.265320 0.035 Uiso 1 1 calc R . . . .
C57 C 0.5930(4) 0.8558(13) 0.2837(2) 0.036(2) Uani 1 1 d . . . . .
H57 H 0.611131 0.895008 0.265846 0.044 Uiso 1 1 calc R . . . .
C58 C 0.5885(4) 0.9530(11) 0.3100(2) 0.0281(18) Uani 1 1 d . . . . .
H58 H 0.602773 1.060277 0.310435 0.034 Uiso 1 1 calc R . . . .
C59 C 0.5625(3) 0.8888(10) 0.33587(19) 0.0235(17) Uani 1 1 d . . . . .
H59 H 0.559155 0.954678 0.354096 0.028 Uiso 1 1 calc R . . . .
C60 C 0.4589(3) 0.3016(9) 0.40130(17) 0.0164(14) Uani 1 1 d . . . . .
C61 C 0.4549(3) 0.1812(10) 0.42382(19) 0.0233(16) Uani 1 1 d . . . . .
H61 H 0.433067 0.087607 0.419307 0.028 Uiso 1 1 calc R . . . .
C62 C 0.4828(4) 0.1977(11) 0.4529(2) 0.0279(18) Uani 1 1 d . . . . .
H62 H 0.481398 0.113940 0.468290 0.033 Uiso 1 1 calc R . . . .
C63 C 0.5125(3) 0.3366(11) 0.45940(19) 0.0237(17) Uani 1 1 d . . . . .
H63 H 0.531851 0.350570 0.479268 0.028 Uiso 1 1 calc R . . . .
C64 C 0.5136(3) 0.4560(10) 0.43634(17) 0.0167(15) Uani 1 1 d . . . . .
C65 C 0.5427(3) 0.6109(9) 0.44238(17) 0.0181(15) Uani 1 1 d . . . . .
C66 C 0.5684(3) 0.6496(11) 0.47136(19) 0.0273(18) Uani 1 1 d . . . . .
H66 H 0.569130 0.573402 0.488214 0.033 Uiso 1 1 calc R . . . .
C67 C 0.5929(4) 0.7991(11) 0.4756(2) 0.0297(19) Uani 1 1 d . . . . .
H67 H 0.611001 0.826299 0.495344 0.036 Uiso 1 1 calc R . . . .
C68 C 0.5909(4) 0.9091(12) 0.4510(2) 0.032(2) Uani 1 1 d . . . . .
H68 H 0.606555 1.014075 0.453556 0.039 Uiso 1 1 calc R . . . .
C69 C 0.5656(4) 0.8623(10) 0.42240(19) 0.0262(18) Uani 1 1 d . . . . .
H69 H 0.564737 0.936876 0.405267 0.031 Uiso 1 1 calc R . . . .
C70 C 0.6587(4) 0.3008(12) 0.4086(2) 0.0308(19) Uani 1 1 d . . . . .
C71 C 0.3284(5) 0.855(2) 0.2713(3) 0.066(4) Uani 1 1 d . . . . .
C72 C 0.3262(5) 0.7846(18) 0.4757(2) 0.053(3) Uani 1 1 d . . . . .
C7 C 0.7912(4) 0.9761(13) 0.3899(3) 0.049(2) Uani 1 1 d . U . . .
H7 H 0.821828 1.039208 0.397511 0.059 Uiso 1 1 calc R . . . .
C8 C 0.7716(5) 0.9950(12) 0.3595(3) 0.053(2) Uani 1 1 d . U . . .
H8 H 0.789423 1.066549 0.345662 0.064 Uiso 1 1 calc R . . . .
C9 C 0.7232(5) 0.9050(16) 0.3485(4) 0.063(3) Uani 1 1 d . U . . .
H9 H 0.707928 0.918550 0.327582 0.076 Uiso 1 1 calc R . . . .
C10 C 0.6998(5) 0.7980(15) 0.3694(4) 0.065(3) Uani 1 1 d . U . . .
H10 H 0.668505 0.736217 0.362370 0.078 Uiso 1 1 calc R . . . .
C11 C 0.7199(5) 0.7793(15) 0.3992(4) 0.061(2) Uani 1 1 d . U . . .
H11 H 0.702285 0.707439 0.413083 0.073 Uiso 1 1 calc R . . . .
C12 C 0.7675(5) 0.8669(15) 0.4101(4) 0.061(2) Uani 1 1 d . U . . .
H12 H 0.782929 0.850734 0.430934 0.073 Uiso 1 1 calc R . . . .


_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 2.252(8) . ?
Re1 C2 2.235(9) . ?
Re1 C3 2.218(10) . ?
Re1 C4 2.244(10) . ?
Re1 C5 2.259(10) . ?
Re1 C6 2.228(9) . ?
Re1 C7 2.228(10) . ?
Re1 C8 2.198(10) . ?
Re1 C9 2.206(13) . ?
Re1 C10 2.206(13) . ?
Re1 C11 2.238(11) . ?
Re1 C12 2.226(12) . ?
Re2 C37 2.253(8) . ?
Re2 C38 2.239(8) . ?
Re2 C39 2.224(9) . ?
Re2 C40 2.221(8) . ?
Re2 C41 2.230(9) . ?
Re2 C42 2.225(9) . ?
Re2 C43 2.240(11) . ?
Re2 C44 2.228(13) . ?
Re2 C45 2.232(13) . ?
Re2 C46 2.224(10) . ?
Re2 C47 2.205(11) . ?
Re2 C48 2.271(13) . ?
Co1 O2 2.064(6) . ?
Co1 O3 2.279(6) . ?
Co1 N1 2.100(7) . ?
Co1 N2 2.108(7) . ?
Co1 N3 2.103(7) . ?
Co1 N4 2.109(7) . ?
Co2 O13 2.078(6) . ?
Co2 O14 2.289(6) . ?
Co2 N5 2.099(6) . ?
Co2 N6 2.106(6) . ?
Co2 N7 2.100(6) . ?
Co2 N8 2.110(6) . ?
S1 O3 1.463(6) . ?
S1 O4 1.450(6) . ?
S1 O5 1.439(6) . ?
S1 C34 1.817(9) . ?
S2 O6 1.436(7) . ?
S2 O7 1.425(9) . ?
S2 O8 1.436(7) . ?
S2 C35 1.810(14) . ?
S3 O9 1.432(8) . ?
S3 O10 1.450(6) . ?
S3 O11 1.412(7) . ?
S3 C36 1.799(13) . ?
S4 O14 1.456(6) . ?
S4 O15 1.441(6) . ?
S4 O16 1.433(6) . ?
S4 C70 1.814(9) . ?
S5 O17 1.437(6) . ?
S5 O18 1.425(8) . ?
S5 O19 1.433(7) . ?
S5 C71 1.810(13) . ?
S6 O20 1.455(6) . ?
S6 O21 1.424(7) . ?
S6 O22 1.428(7) . ?
S6 C72 1.810(11) . ?
F1 C34 1.321(11) . ?
F2 C34 1.331(10) . ?
F3 C34 1.320(11) . ?
F4 C35 1.321(14) . ?
F5 C35 1.33(2) . ?
F6 C35 1.322(16) . ?
F7 C36 1.36(2) . ?
F8 C36 1.335(14) . ?
F9 C36 1.274(16) . ?
F10 C70 1.330(11) . ?
F11 C70 1.323(10) . ?
F12 C70 1.319(11) . ?
F13 C71 1.321(14) . ?
F14 C71 1.33(2) . ?
F15 C71 1.324(15) . ?
F16 C72 1.361(17) . ?
F17 C72 1.287(15) . ?
F18 C72 1.325(12) . ?
O1 H1 0.8400 . ?
O1 C13 1.427(10) . ?
O2 H2A 0.86(2) . ?
O2 H2B 0.80(11) . ?
O12 H12A 0.8400 . ?
O12 C49 1.418(9) . ?
O13 H13A 0.8817 . ?
O13 H13B 0.8822 . ?
N1 C14 1.345(11) . ?
N1 C18 1.355(10) . ?
N2 C19 1.353(10) . ?
N2 C23 1.338(12) . ?
N3 C24 1.352(11) . ?
N3 C28 1.353(10) . ?
N4 C29 1.348(10) . ?
N4 C33 1.334(12) . ?
N5 C50 1.338(10) . ?
N5 C54 1.355(10) . ?
N6 C55 1.349(10) . ?
N6 C59 1.334(11) . ?
N7 C60 1.338(10) . ?
N7 C64 1.356(9) . ?
N8 C65 1.355(9) . ?
N8 C69 1.340(10) . ?
C1 C2 1.420(12) . ?
C1 C6 1.419(12) . ?
C1 C13 1.550(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.424(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.423(14) . ?
C5 H5 0.9500 . ?
C5 C6 1.421(12) . ?
C6 H6 0.9500 . ?
C13 C14 1.548(11) . ?
C13 C24 1.537(11) . ?
C14 C15 1.390(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(12) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(13) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(12) . ?
C18 C19 1.480(12) . ?
C19 C20 1.391(12) . ?
C20 H20 0.9500 . ?
C20 C21 1.375(14) . ?
C21 H21 0.9500 . ?
C21 C22 1.367(13) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(12) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(12) . ?
C26 H26 0.9500 . ?
C26 C27 1.357(13) . ?
C27 H27 0.9500 . ?
C27 C28 1.401(12) . ?
C28 C29 1.483(12) . ?
C29 C30 1.392(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.361(14) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(14) . ?
C32 H32 0.9500 . ?
C32 C33 1.389(12) . ?
C33 H33 0.9500 . ?
C37 C38 1.418(11) . ?
C37 C42 1.418(11) . ?
C37 C49 1.555(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.434(11) . ?
C39 H39 0.9500 . ?
C39 C40 1.378(13) . ?
C40 H40 0.9500 . ?
C40 C41 1.402(13) . ?
C41 H41 0.9500 . ?
C41 C42 1.403(12) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.377(18) . ?
C43 C48 1.453(18) . ?
C44 H44 0.9500 . ?
C44 C45 1.408(18) . ?
C45 H45 0.9500 . ?
C45 C46 1.35(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.41(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.417(17) . ?
C48 H48 0.9500 . ?
C49 C50 1.542(11) . ?
C49 C60 1.549(10) . ?
C50 C51 1.389(11) . ?
C51 H51 0.9500 . ?
C51 C52 1.391(12) . ?
C52 H52 0.9500 . ?
C52 C53 1.364(13) . ?
C53 H53 0.9500 . ?
C53 C54 1.397(11) . ?
C54 C55 1.468(12) . ?
C55 C56 1.389(11) . ?
C56 H56 0.9500 . ?
C56 C57 1.378(13) . ?
C57 H57 0.9500 . ?
C57 C58 1.378(13) . ?
C58 H58 0.9500 . ?
C58 C59 1.394(11) . ?
C59 H59 0.9500 . ?
C60 C61 1.383(11) . ?
C61 H61 0.9500 . ?
C61 C62 1.383(12) . ?
C62 H62 0.9500 . ?
C62 C63 1.374(12) . ?
C63 H63 0.9500 . ?
C63 C64 1.388(11) . ?
C64 C65 1.477(11) . ?
C65 C66 1.386(11) . ?
C66 H66 0.9500 . ?
C66 C67 1.377(13) . ?
C67 H67 0.9500 . ?
C67 C68 1.382(13) . ?
C68 H68 0.9500 . ?
C68 C69 1.384(12) . ?
C69 H69 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.359(18) . ?
C7 C12 1.384(18) . ?
C8 H8 0.9500 . ?
C8 C9 1.446(17) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(19) . ?
C10 H10 0.9500 . ?
C10 C11 1.34(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.421(18) . ?
C12 H12 0.9500 . ?

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 C5 66.2(3) . . ?
C2 Re1 C1 36.9(3) . . ?
C2 Re1 C4 66.5(4) . . ?
C2 Re1 C5 78.2(4) . . ?
C2 Re1 C11 173.0(5) . . ?
C3 Re1 C1 66.7(3) . . ?
C3 Re1 C2 37.3(3) . . ?
C3 Re1 C4 36.4(4) . . ?
C3 Re1 C5 65.8(4) . . ?
C3 Re1 C6 78.6(4) . . ?
C3 Re1 C7 148.4(5) . . ?
C3 Re1 C11 136.7(5) . . ?
C3 Re1 C12 173.7(4) . . ?
C4 Re1 C1 78.6(3) . . ?
C4 Re1 C5 36.8(4) . . ?
C6 Re1 C1 36.9(3) . . ?
C6 Re1 C2 66.6(3) . . ?
C6 Re1 C4 66.8(4) . . ?
C6 Re1 C5 36.9(3) . . ?
C6 Re1 C11 118.2(4) . . ?
C7 Re1 C1 104.2(4) . . ?
C7 Re1 C2 118.2(4) . . ?
C7 Re1 C4 175.1(4) . . ?
C7 Re1 C5 140.5(4) . . ?
C7 Re1 C6 113.0(4) . . ?
C7 Re1 C11 65.5(4) . . ?
C8 Re1 C1 111.3(4) . . ?
C8 Re1 C2 101.9(5) . . ?
C8 Re1 C3 116.9(5) . . ?
C8 Re1 C4 147.1(5) . . ?
C8 Re1 C5 175.7(4) . . ?
C8 Re1 C6 139.1(4) . . ?
C8 Re1 C7 35.7(5) . . ?
C8 Re1 C9 38.3(4) . . ?
C8 Re1 C10 67.1(5) . . ?
C8 Re1 C11 77.8(5) . . ?
C8 Re1 C12 65.5(5) . . ?
C9 Re1 C1 139.5(4) . . ?
C9 Re1 C2 110.5(5) . . ?
C9 Re1 C3 100.3(5) . . ?
C9 Re1 C4 114.4(4) . . ?
C9 Re1 C5 145.7(4) . . ?
C9 Re1 C6 176.4(5) . . ?
C9 Re1 C7 66.1(5) . . ?
C9 Re1 C10 36.7(5) . . ?
C9 Re1 C11 64.9(5) . . ?
C9 Re1 C12 77.9(5) . . ?
C10 Re1 C1 175.2(5) . . ?
C10 Re1 C2 138.4(5) . . ?
C10 Re1 C3 109.8(5) . . ?
C10 Re1 C4 100.4(4) . . ?
C10 Re1 C5 115.8(4) . . ?
C10 Re1 C6 146.9(5) . . ?
C10 Re1 C7 77.1(4) . . ?
C10 Re1 C11 35.0(5) . . ?
C10 Re1 C12 65.2(5) . . ?
C11 Re1 C1 149.7(5) . . ?
C11 Re1 C4 110.0(4) . . ?
C11 Re1 C5 102.7(4) . . ?
C12 Re1 C1 118.6(4) . . ?
C12 Re1 C2 149.0(4) . . ?
C12 Re1 C4 138.9(5) . . ?
C12 Re1 C5 112.3(5) . . ?
C12 Re1 C6 103.5(4) . . ?
C12 Re1 C7 36.2(5) . . ?
C12 Re1 C11 37.1(5) . . ?
C37 Re2 C48 111.5(4) . . ?
C38 Re2 C37 36.8(3) . . ?
C38 Re2 C43 111.8(4) . . ?
C38 Re2 C48 139.6(4) . . ?
C39 Re2 C37 66.6(3) . . ?
C39 Re2 C38 37.5(3) . . ?
C39 Re2 C41 66.0(4) . . ?
C39 Re2 C42 77.9(3) . . ?
C39 Re2 C43 139.6(4) . . ?
C39 Re2 C44 111.9(5) . . ?
C39 Re2 C45 102.5(5) . . ?
C39 Re2 C46 115.9(4) . . ?
C39 Re2 C48 176.8(4) . . ?
C40 Re2 C37 78.2(3) . . ?
C40 Re2 C38 66.3(3) . . ?
C40 Re2 C39 36.1(3) . . ?
C40 Re2 C41 36.7(3) . . ?
C40 Re2 C42 65.7(3) . . ?
C40 Re2 C43 174.5(4) . . ?
C40 Re2 C44 138.7(4) . . ?
C40 Re2 C45 110.7(4) . . ?
C40 Re2 C46 101.5(4) . . ?
C40 Re2 C48 146.9(4) . . ?
C41 Re2 C37 66.7(3) . . ?
C41 Re2 C38 78.8(3) . . ?
C41 Re2 C43 148.7(4) . . ?
C41 Re2 C45 137.4(4) . . ?
C41 Re2 C48 116.0(5) . . ?
C42 Re2 C37 36.9(3) . . ?
C42 Re2 C38 66.2(3) . . ?
C42 Re2 C41 36.7(3) . . ?
C42 Re2 C43 118.7(4) . . ?
C42 Re2 C44 149.2(4) . . ?
C42 Re2 C45 173.4(4) . . ?
C42 Re2 C48 102.2(4) . . ?
C43 Re2 C37 103.4(3) . . ?
C43 Re2 C48 37.6(5) . . ?
C44 Re2 C37 118.1(4) . . ?
C44 Re2 C38 103.0(5) . . ?
C44 Re2 C41 174.1(4) . . ?
C44 Re2 C43 35.9(5) . . ?
C44 Re2 C45 36.8(5) . . ?
C44 Re2 C48 66.3(5) . . ?
C45 Re2 C37 149.3(5) . . ?
C45 Re2 C38 118.1(5) . . ?
C45 Re2 C43 65.3(4) . . ?
C45 Re2 C48 77.7(5) . . ?
C46 Re2 C37 175.2(5) . . ?
C46 Re2 C38 147.4(5) . . ?
C46 Re2 C41 110.1(4) . . ?
C46 Re2 C42 138.6(5) . . ?
C46 Re2 C43 77.4(4) . . ?
C46 Re2 C44 65.3(5) . . ?
C46 Re2 C45 35.4(5) . . ?
C46 Re2 C48 66.2(5) . . ?
C47 Re2 C37 138.7(4) . . ?
C47 Re2 C38 175.4(4) . . ?
C47 Re2 C39 146.2(4) . . ?
C47 Re2 C40 115.6(4) . . ?
C47 Re2 C41 100.3(5) . . ?
C47 Re2 C42 110.3(5) . . ?
C47 Re2 C43 66.7(5) . . ?
C47 Re2 C44 78.4(6) . . ?
C47 Re2 C45 65.7(6) . . ?
C47 Re2 C46 37.2(5) . . ?
C47 Re2 C48 36.9(4) . . ?
O2 Co1 O3 165.6(2) . . ?
O2 Co1 N1 103.8(2) . . ?
O2 Co1 N2 89.4(3) . . ?
O2 Co1 N3 102.1(2) . . ?
O2 Co1 N4 89.3(3) . . ?
N1 Co1 O3 86.8(2) . . ?
N1 Co1 N2 78.6(3) . . ?
N1 Co1 N3 89.9(3) . . ?
N1 Co1 N4 164.4(3) . . ?
N2 Co1 O3 83.1(2) . . ?
N2 Co1 N4 110.4(3) . . ?
N3 Co1 O3 87.5(2) . . ?
N3 Co1 N2 165.5(3) . . ?
N3 Co1 N4 78.9(3) . . ?
N4 Co1 O3 81.9(2) . . ?
O13 Co2 O14 164.9(2) . . ?
O13 Co2 N5 104.6(2) . . ?
O13 Co2 N6 89.1(2) . . ?
O13 Co2 N7 102.3(2) . . ?
O13 Co2 N8 88.8(2) . . ?
N5 Co2 O14 86.2(2) . . ?
N5 Co2 N6 78.6(3) . . ?
N5 Co2 N7 89.9(3) . . ?
N5 Co2 N8 164.3(3) . . ?
N6 Co2 O14 82.5(2) . . ?
N6 Co2 N8 110.2(3) . . ?
N7 Co2 O14 88.1(2) . . ?
N7 Co2 N6 165.6(3) . . ?
N7 Co2 N8 79.1(2) . . ?
N8 Co2 O14 82.3(2) . . ?
O3 S1 C34 103.1(4) . . ?
O4 S1 O3 113.0(4) . . ?
O4 S1 C34 103.2(4) . . ?
O5 S1 O3 114.7(4) . . ?
O5 S1 O4 116.5(4) . . ?
O5 S1 C34 104.1(4) . . ?
O6 S2 O8 115.1(5) . . ?
O6 S2 C35 100.9(6) . . ?
O7 S2 O6 114.8(5) . . ?
O7 S2 O8 115.2(5) . . ?
O7 S2 C35 104.9(8) . . ?
O8 S2 C35 103.4(6) . . ?
O9 S3 O10 114.5(4) . . ?
O9 S3 C36 104.1(7) . . ?
O10 S3 C36 102.4(5) . . ?
O11 S3 O9 114.4(5) . . ?
O11 S3 O10 115.0(4) . . ?
O11 S3 C36 104.4(6) . . ?
O14 S4 C70 102.5(4) . . ?
O15 S4 O14 113.8(4) . . ?
O15 S4 C70 102.9(4) . . ?
O16 S4 O14 114.6(4) . . ?
O16 S4 O15 116.4(4) . . ?
O16 S4 C70 104.3(4) . . ?
O17 S5 C71 101.2(6) . . ?
O18 S5 O17 114.6(5) . . ?
O18 S5 O19 115.4(5) . . ?
O18 S5 C71 104.4(7) . . ?
O19 S5 O17 115.5(4) . . ?
O19 S5 C71 103.1(5) . . ?
O20 S6 C72 102.8(4) . . ?
O21 S6 O20 113.8(4) . . ?
O21 S6 O22 115.1(5) . . ?
O21 S6 C72 103.7(6) . . ?
O22 S6 O20 115.2(4) . . ?
O22 S6 C72 104.0(6) . . ?
C13 O1 H1 109.5 . . ?
Co1 O2 H2A 119(7) . . ?
Co1 O2 H2B 123(8) . . ?
H2A O2 H2B 108(10) . . ?
S1 O3 Co1 134.5(4) . . ?
C49 O12 H12A 109.5 . . ?
Co2 O13 H13A 111.5 . . ?
Co2 O13 H13B 111.0 . . ?
H13A O13 H13B 102.8 . . ?
S4 O14 Co2 133.7(3) . . ?
C14 N1 Co1 126.3(5) . . ?
C14 N1 C18 118.4(7) . . ?
C18 N1 Co1 112.8(5) . . ?
C19 N2 Co1 113.5(6) . . ?
C23 N2 Co1 128.1(6) . . ?
C23 N2 C19 118.2(7) . . ?
C24 N3 Co1 127.2(5) . . ?
C24 N3 C28 118.6(7) . . ?
C28 N3 Co1 113.2(5) . . ?
C29 N4 Co1 112.9(5) . . ?
C33 N4 Co1 128.2(6) . . ?
C33 N4 C29 118.4(7) . . ?
C50 N5 Co2 126.5(5) . . ?
C50 N5 C54 119.2(7) . . ?
C54 N5 Co2 112.4(5) . . ?
C55 N6 Co2 113.4(5) . . ?
C59 N6 Co2 127.5(5) . . ?
C59 N6 C55 118.8(7) . . ?
C60 N7 Co2 127.3(5) . . ?
C60 N7 C64 119.0(6) . . ?
C64 N7 Co2 112.5(5) . . ?
C65 N8 Co2 113.0(5) . . ?
C69 N8 Co2 128.1(5) . . ?
C69 N8 C65 118.6(7) . . ?
C2 C1 Re1 70.9(5) . . ?
C2 C1 C13 117.5(8) . . ?
C6 C1 Re1 70.6(5) . . ?
C6 C1 C2 119.4(8) . . ?
C6 C1 C13 123.0(7) . . ?
C13 C1 Re1 128.8(6) . . ?
Re1 C2 H2 129.1 . . ?
C1 C2 Re1 72.2(5) . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.5(9) . . ?
C3 C2 Re1 70.7(5) . . ?
C3 C2 H2 120.3 . . ?
Re1 C3 H3 128.1 . . ?
C2 C3 Re1 72.0(5) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 Re1 72.8(6) . . ?
C4 C3 C2 121.3(9) . . ?
C4 C3 H3 119.3 . . ?
Re1 C4 H4 129.0 . . ?
C3 C4 Re1 70.8(6) . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.5(9) . . ?
C5 C4 Re1 72.2(6) . . ?
C5 C4 H4 120.3 . . ?
Re1 C5 H5 131.4 . . ?
C4 C5 Re1 71.0(6) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 Re1 70.4(6) . . ?
C6 C5 C4 119.9(9) . . ?
C6 C5 H5 120.0 . . ?
Re1 C6 H6 126.9 . . ?
C1 C6 Re1 72.5(5) . . ?
C1 C6 C5 120.3(8) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 Re1 72.7(5) . . ?
C5 C6 H6 119.9 . . ?
O1 C13 C1 105.3(6) . . ?
O1 C13 C14 107.9(7) . . ?
O1 C13 C24 107.7(7) . . ?
C14 C13 C1 107.6(6) . . ?
C24 C13 C1 112.4(7) . . ?
C24 C13 C14 115.4(6) . . ?
N1 C14 C13 118.9(7) . . ?
N1 C14 C15 121.7(7) . . ?
C15 C14 C13 119.1(7) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.7(8) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 120.6 . . ?
C15 C16 C17 118.8(8) . . ?
C17 C16 H16 120.6 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.1(8) . . ?
C18 C17 H17 120.4 . . ?
N1 C18 C17 122.2(8) . . ?
N1 C18 C19 116.0(7) . . ?
C17 C18 C19 121.7(7) . . ?
N2 C19 C18 115.7(7) . . ?
N2 C19 C20 121.0(8) . . ?
C20 C19 C18 123.3(7) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.7(8) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.6(8) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 120.9 . . ?
C21 C22 C23 118.2(9) . . ?
C23 C22 H22 120.9 . . ?
N2 C23 C22 123.3(8) . . ?
N2 C23 H23 118.4 . . ?
C22 C23 H23 118.4 . . ?
N3 C24 C13 119.3(7) . . ?
N3 C24 C25 121.6(7) . . ?
C25 C24 C13 119.0(8) . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 119.2(9) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.7(8) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 119.1(8) . . ?
C28 C27 H27 120.5 . . ?
N3 C28 C27 121.8(8) . . ?
N3 C28 C29 116.0(7) . . ?
C27 C28 C29 122.2(7) . . ?
N4 C29 C28 116.5(7) . . ?
N4 C29 C30 121.2(8) . . ?
C30 C29 C28 122.3(8) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.8(8) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.5(8) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 121.1 . . ?
C31 C32 C33 117.8(9) . . ?
C33 C32 H32 121.1 . . ?
N4 C33 C32 123.1(9) . . ?
N4 C33 H33 118.4 . . ?
C32 C33 H33 118.4 . . ?
F1 C34 S1 110.6(6) . . ?
F1 C34 F2 107.4(8) . . ?
F2 C34 S1 111.4(6) . . ?
F3 C34 S1 111.3(7) . . ?
F3 C34 F1 108.7(7) . . ?
F3 C34 F2 107.2(8) . . ?
F4 C35 S2 110.9(10) . . ?
F4 C35 F5 108.3(15) . . ?
F4 C35 F6 108.7(12) . . ?
F5 C35 S2 110.8(10) . . ?
F6 C35 S2 110.2(12) . . ?
F6 C35 F5 107.8(13) . . ?
F7 C36 S3 109.0(11) . . ?
F8 C36 S3 110.5(10) . . ?
F8 C36 F7 107.6(13) . . ?
F9 C36 S3 113.4(10) . . ?
F9 C36 F7 106.9(14) . . ?
F9 C36 F8 109.3(13) . . ?
C38 C37 Re2 71.0(4) . . ?
C38 C37 C49 122.9(7) . . ?
C42 C37 Re2 70.5(5) . . ?
C42 C37 C38 118.6(7) . . ?
C42 C37 C49 118.5(7) . . ?
C49 C37 Re2 129.3(5) . . ?
Re2 C38 H38 129.0 . . ?
C37 C38 Re2 72.2(5) . . ?
C37 C38 H38 120.4 . . ?
C37 C38 C39 119.2(8) . . ?
C39 C38 Re2 70.7(5) . . ?
C39 C38 H38 120.4 . . ?
Re2 C39 H39 128.8 . . ?
C38 C39 Re2 71.8(5) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 Re2 71.8(5) . . ?
C40 C39 C38 120.3(8) . . ?
C40 C39 H39 119.8 . . ?
Re2 C40 H40 129.2 . . ?
C39 C40 Re2 72.1(5) . . ?
C39 C40 H40 119.2 . . ?
C39 C40 C41 121.5(8) . . ?
C41 C40 Re2 72.0(5) . . ?
C41 C40 H40 119.2 . . ?
Re2 C41 H41 128.7 . . ?
C40 C41 Re2 71.3(5) . . ?
C40 C41 H41 120.7 . . ?
C40 C41 C42 118.6(8) . . ?
C42 C41 Re2 71.5(5) . . ?
C42 C41 H41 120.7 . . ?
Re2 C42 H42 128.8 . . ?
C37 C42 Re2 72.6(5) . . ?
C37 C42 H42 119.1 . . ?
C41 C42 Re2 71.8(5) . . ?
C41 C42 C37 121.7(8) . . ?
C41 C42 H42 119.1 . . ?
Re2 C43 H43 128.9 . . ?
C44 C43 Re2 71.6(7) . . ?
C44 C43 H43 119.6 . . ?
C44 C43 C48 120.8(12) . . ?
C48 C43 Re2 72.4(7) . . ?
C48 C43 H43 119.6 . . ?
Re2 C44 H44 127.8 . . ?
C43 C44 Re2 72.6(7) . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.0(14) . . ?
C45 C44 Re2 71.8(8) . . ?
C45 C44 H44 120.0 . . ?
Re2 C45 H45 129.4 . . ?
C44 C45 Re2 71.4(7) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 Re2 72.0(8) . . ?
C46 C45 C44 120.8(15) . . ?
C46 C45 H45 119.6 . . ?
Re2 C46 H46 129.7 . . ?
C45 C46 Re2 72.6(7) . . ?
C45 C46 H46 119.5 . . ?
C45 C46 C47 121.0(13) . . ?
C47 C46 Re2 70.7(6) . . ?
C47 C46 H46 119.5 . . ?
Re2 C47 H47 125.7 . . ?
C46 C47 Re2 72.1(7) . . ?
C46 C47 H47 119.8 . . ?
C46 C47 C48 120.3(14) . . ?
C48 C47 Re2 74.1(7) . . ?
C48 C47 H47 119.8 . . ?
Re2 C48 H48 131.9 . . ?
C43 C48 Re2 70.1(7) . . ?
C43 C48 H48 121.6 . . ?
C47 C48 Re2 69.0(7) . . ?
C47 C48 C43 116.9(13) . . ?
C47 C48 H48 121.6 . . ?
O12 C49 C37 104.2(6) . . ?
O12 C49 C50 109.3(6) . . ?
O12 C49 C60 108.6(6) . . ?
C50 C49 C37 106.5(6) . . ?
C50 C49 C60 115.5(6) . . ?
C60 C49 C37 112.2(6) . . ?
N5 C50 C49 119.5(7) . . ?
N5 C50 C51 121.8(7) . . ?
C51 C50 C49 118.5(7) . . ?
C50 C51 H51 120.6 . . ?
C50 C51 C52 118.8(8) . . ?
C52 C51 H51 120.6 . . ?
C51 C52 H52 120.1 . . ?
C53 C52 C51 119.8(8) . . ?
C53 C52 H52 120.1 . . ?
C52 C53 H53 120.6 . . ?
C52 C53 C54 118.9(8) . . ?
C54 C53 H53 120.6 . . ?
N5 C54 C53 121.6(8) . . ?
N5 C54 C55 116.8(7) . . ?
C53 C54 C55 121.7(7) . . ?
N6 C55 C54 115.6(7) . . ?
N6 C55 C56 121.4(8) . . ?
C56 C55 C54 122.9(7) . . ?
C55 C56 H56 120.5 . . ?
C57 C56 C55 119.0(8) . . ?
C57 C56 H56 120.5 . . ?
C56 C57 H57 120.0 . . ?
C56 C57 C58 120.0(8) . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 121.1 . . ?
C57 C58 C59 117.8(8) . . ?
C59 C58 H58 121.1 . . ?
N6 C59 C58 122.9(8) . . ?
N6 C59 H59 118.6 . . ?
C58 C59 H59 118.6 . . ?
N7 C60 C49 119.7(6) . . ?
N7 C60 C61 121.4(7) . . ?
C61 C60 C49 119.0(7) . . ?
C60 C61 H61 120.2 . . ?
C62 C61 C60 119.7(8) . . ?
C62 C61 H61 120.2 . . ?
C61 C62 H62 120.4 . . ?
C63 C62 C61 119.3(8) . . ?
C63 C62 H62 120.4 . . ?
C62 C63 H63 120.7 . . ?
C62 C63 C64 118.7(7) . . ?
C64 C63 H63 120.7 . . ?
N7 C64 C63 121.9(7) . . ?
N7 C64 C65 116.8(7) . . ?
C63 C64 C65 121.2(7) . . ?
N8 C65 C64 115.9(6) . . ?
N8 C65 C66 121.1(7) . . ?
C66 C65 C64 122.9(7) . . ?
C65 C66 H66 120.1 . . ?
C67 C66 C65 119.7(8) . . ?
C67 C66 H66 120.1 . . ?
C66 C67 H67 120.3 . . ?
C66 C67 C68 119.3(8) . . ?
C68 C67 H67 120.3 . . ?
C67 C68 H68 120.9 . . ?
C67 C68 C69 118.3(9) . . ?
C69 C68 H68 120.9 . . ?
N8 C69 C68 122.9(8) . . ?
N8 C69 H69 118.5 . . ?
C68 C69 H69 118.5 . . ?
F10 C70 S4 110.9(7) . . ?
F11 C70 S4 111.7(6) . . ?
F11 C70 F10 107.0(8) . . ?
F12 C70 S4 111.3(6) . . ?
F12 C70 F10 108.0(8) . . ?
F12 C70 F11 107.6(8) . . ?
F13 C71 S5 111.2(9) . . ?
F13 C71 F14 108.1(14) . . ?
F13 C71 F15 109.1(12) . . ?
F14 C71 S5 110.6(10) . . ?
F15 C71 S5 110.4(11) . . ?
F15 C71 F14 107.3(12) . . ?
F16 C72 S6 109.0(9) . . ?
F17 C72 S6 112.7(9) . . ?
F17 C72 F16 108.5(11) . . ?
F17 C72 F18 108.5(11) . . ?
F18 C72 S6 111.4(8) . . ?
F18 C72 F16 106.5(11) . . ?
Re1 C7 H7 130.8 . . ?
C8 C7 Re1 70.9(6) . . ?
C8 C7 H7 119.3 . . ?
C8 C7 C12 121.4(12) . . ?
C12 C7 Re1 71.8(7) . . ?
C12 C7 H7 119.3 . . ?
Re1 C8 H8 127.0 . . ?
C7 C8 Re1 73.4(7) . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.2(13) . . ?
C9 C8 Re1 71.1(7) . . ?
C9 C8 H8 120.4 . . ?
Re1 C9 H9 129.1 . . ?
C8 C9 Re1 70.5(7) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 Re1 71.6(8) . . ?
C10 C9 C8 118.1(14) . . ?
C10 C9 H9 120.9 . . ?
Re1 C10 H10 127.9 . . ?
C9 C10 Re1 71.6(8) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 Re1 73.8(8) . . ?
C11 C10 C9 122.0(14) . . ?
C11 C10 H10 119.0 . . ?
Re1 C11 H11 130.4 . . ?
C10 C11 Re1 71.2(8) . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.1(14) . . ?
C12 C11 Re1 71.0(7) . . ?
C12 C11 H11 120.0 . . ?
Re1 C12 H12 127.7 . . ?
C7 C12 Re1 72.0(7) . . ?
C7 C12 C11 119.1(14) . . ?
C7 C12 H12 120.5 . . ?
C11 C12 Re1 71.9(7) . . ?
C11 C12 H12 120.5 . . ?

# start Validation Reply Form
_vrf_PLAT934_dhv-160-02_021018   
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..         29 Check 
RESPONSE: The crystallographic data of this structure has some pathologies,
which could not be fixed. According to the lst file, all Error/esd > 10 
were omitted. Error/esd is calculated as sqrt(wD^2/<wD^2>), where w is 
given by the weight formula, D = Fo^2-Fc^2.
;
_vrf_PLAT213_dhv-160-02_021018   
;
PROBLEM: Atom C7              has ADP max/min Ratio .....        4.1 prolat
RESPONSE: Depsite applying a RIGU restraint, this error persisted. Looking 
at the difference density map, one sees in one dimension a series of 
positive and negative ripples, which also affect C7.
;
_vrf_PLAT971_dhv-160-02_021018   
;
PROBLEM: Check Calcd Resid. Dens.  0.88A   From Re2             3.19 eA-3  
RESPONSE: See previous responses.
;
_vrf_PLAT972_dhv-160-02_021018   
;
PROBLEM: Check Calcd Resid. Dens.  1.14A   From C48            -3.15 eA-3  
RESPONSE: See previous responses.
;
# end Validation Reply Form

_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 1.305
_oxdiff_exptl_absorpt_empirical_full_min 0.724
