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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_007c-17049
_database_code_depnum_ccdc_archive 'CCDC 2100974'
loop_
_audit_author_name
_audit_author_address
'Brandon Mercado'
;Yale University
United States of America
;
_audit_update_record             
;
2021-08-02 deposited with the CCDC.	2022-02-22 downloaded from the CCDC.
;

_vrf_PLAT414_007c-17049          
;
PROBLEM: Short Intra D-H..H-X
RESPONSE: The location of any protons on N2 were not clear in the 
difference map. The postions are likley disordered.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H46 Cl N2 P2 Re'
_chemical_formula_sum            'C20 H46 Cl N2 P2 Re'
_chemical_formula_weight         598.18

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   8.5852(3)
_cell_length_b                   23.5810(7)
_cell_length_c                   12.2292(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.515(3)
_cell_angle_gamma                90
_cell_volume                     2473.39(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    10397
_cell_measurement_theta_min      3.0580
_cell_measurement_theta_max      27.6490

_exptl_crystal_description       Plate
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_F_000             1208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    5.158
_shelx_estimated_absorpt_T_min   0.425
_shelx_estimated_absorpt_T_max   0.782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.53287
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.39.28e (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus rotating anode'
_diffrn_measurement_device_type  'Dectris Pilatus 3R'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.8
_diffrn_reflns_number            35252
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.937
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5656
_reflns_number_gt                4806
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.28e (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28e (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
; 
Dolomanov, O.V.; Bourhis, L.J.; Gildea, R.J.; Howard, J.A.K.; Puschmann, H., 
OLEX2: A complete structure solution, refinement and analysis program 
(2009). J. Appl. Cryst., 42, 339-341. 
;
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

The hydrogen atoms were first found in the difference map, then generated 
geometrically and refined as riding atoms with C-H distances = 0.95 - 0.99 
angstroms and Uiso(H) = 1.2 times Ueq(C) for CH and CH2 groups and Uiso(H) 
= 1.5 times Ueq(C) for CH3 groups. The N-H positions are semi-freely refined
with N-H distance restrains of 0.860(2) Angstroms.  The H-Re distances of 
H2a and H2b were restrained to be similar. The N-H hydrogen atoms are also 
riding on N2.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0182P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     SHELXT
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5656
_refine_ls_number_parameters     253
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0290
_refine_ls_wR_factor_ref         0.0647
_refine_ls_wR_factor_gt          0.0621
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.54133(2) 0.29910(2) 0.33037(2) 0.00954(6) Uani 1 1 d D . . . .
Cl1 Cl 0.48799(11) 0.29106(4) 0.13804(7) 0.02061(19) Uani 1 1 d . . . . .
P1 P 0.41556(10) 0.21065(3) 0.36567(7) 0.00973(17) Uani 1 1 d . . . . .
P2 P 0.61166(10) 0.39675(3) 0.32619(7) 0.01208(18) Uani 1 1 d . . . . .
N1 N 0.4251(3) 0.32267(11) 0.4547(2) 0.0121(6) Uani 1 1 d . . . . .
N2 N 0.7528(3) 0.27120(12) 0.3650(2) 0.0158(6) Uani 1 1 d D . . . .
H2B H 0.7727(19) 0.2375(5) 0.389(3) 0.019 Uiso 1 1 d D U . . .
H2A H 0.8326(16) 0.2924(5) 0.379(3) 0.019 Uiso 1 1 d D U . . .
C1 C 0.3661(4) 0.22310(14) 0.5084(3) 0.0135(7) Uani 1 1 d . . . . .
H1A H 0.2748 0.1998 0.5264 0.016 Uiso 1 1 calc R U . . .
H1B H 0.4549 0.2121 0.5583 0.016 Uiso 1 1 calc R U . . .
C2 C 0.3288(4) 0.28566(14) 0.5233(3) 0.0144(7) Uani 1 1 d . . . . .
H2C H 0.2171 0.2922 0.5038 0.017 Uiso 1 1 calc R U . . .
H2D H 0.3474 0.2960 0.6013 0.017 Uiso 1 1 calc R U . . .
C3 C 0.4087(4) 0.38224(14) 0.4944(3) 0.0154(7) Uani 1 1 d . . . . .
H3A H 0.4070 0.3821 0.5753 0.018 Uiso 1 1 calc R U . . .
H3B H 0.3081 0.3979 0.4656 0.018 Uiso 1 1 calc R U . . .
C4 C 0.5408(4) 0.42033(14) 0.4592(3) 0.0184(8) Uani 1 1 d . . . . .
H4A H 0.6276 0.4192 0.5152 0.022 Uiso 1 1 calc R U . . .
H4B H 0.5034 0.4600 0.4530 0.022 Uiso 1 1 calc R U . . .
C5 C 0.2188(4) 0.20030(13) 0.2904(3) 0.0129(7) Uani 1 1 d . . . . .
C6 C 0.1457(4) 0.25926(14) 0.2724(3) 0.0172(7) Uani 1 1 d . . . . .
H6A H 0.1350 0.2779 0.3432 0.026 Uiso 1 1 calc R U . . .
H6B H 0.0427 0.2553 0.2354 0.026 Uiso 1 1 calc R U . . .
H6C H 0.2129 0.2822 0.2270 0.026 Uiso 1 1 calc R U . . .
C7 C 0.1021(4) 0.16498(15) 0.3533(3) 0.0192(8) Uani 1 1 d . . . . .
H7A H 0.1471 0.1277 0.3703 0.029 Uiso 1 1 calc R U . . .
H7B H 0.0057 0.1603 0.3082 0.029 Uiso 1 1 calc R U . . .
H7C H 0.0790 0.1845 0.4215 0.029 Uiso 1 1 calc R U . . .
C8 C 0.2401(4) 0.17354(15) 0.1768(3) 0.0190(8) Uani 1 1 d . . . . .
H8A H 0.3234 0.1935 0.1401 0.029 Uiso 1 1 calc R U . . .
H8B H 0.1425 0.1767 0.1325 0.029 Uiso 1 1 calc R U . . .
H8C H 0.2679 0.1334 0.1856 0.029 Uiso 1 1 calc R U . . .
C9 C 0.5262(4) 0.14049(14) 0.3693(3) 0.0156(7) Uani 1 1 d . . . . .
C10 C 0.6449(4) 0.14136(16) 0.4677(3) 0.0226(8) Uani 1 1 d . . . . .
H10A H 0.6963 0.1784 0.4719 0.034 Uiso 1 1 calc R U . . .
H10B H 0.7231 0.1117 0.4584 0.034 Uiso 1 1 calc R U . . .
H10C H 0.5906 0.1345 0.5353 0.034 Uiso 1 1 calc R U . . .
C11 C 0.4278(5) 0.08658(14) 0.3803(3) 0.0215(8) Uani 1 1 d . . . . .
H11A H 0.3598 0.0907 0.4421 0.032 Uiso 1 1 calc R U . . .
H11B H 0.4968 0.0539 0.3929 0.032 Uiso 1 1 calc R U . . .
H11C H 0.3639 0.0807 0.3129 0.032 Uiso 1 1 calc R U . . .
C12 C 0.6162(4) 0.13785(14) 0.2620(3) 0.0183(8) Uani 1 1 d . . . . .
H12A H 0.5417 0.1356 0.1991 0.027 Uiso 1 1 calc R U . . .
H12B H 0.6836 0.1043 0.2633 0.027 Uiso 1 1 calc R U . . .
H12C H 0.6801 0.1720 0.2558 0.027 Uiso 1 1 calc R U . . .
C13 C 0.4999(4) 0.44462(14) 0.2244(3) 0.0162(7) Uani 1 1 d . . . . .
C14 C 0.3292(4) 0.42315(17) 0.2212(3) 0.0226(8) Uani 1 1 d . . . . .
H14A H 0.3265 0.3830 0.2005 0.034 Uiso 1 1 calc R U . . .
H14B H 0.2666 0.4452 0.1675 0.034 Uiso 1 1 calc R U . . .
H14C H 0.2865 0.4276 0.2937 0.034 Uiso 1 1 calc R U . . .
C15 C 0.5625(5) 0.43819(16) 0.1099(3) 0.0249(9) Uani 1 1 d . . . . .
H15A H 0.6647 0.4566 0.1076 0.037 Uiso 1 1 calc R U . . .
H15B H 0.4901 0.4561 0.0561 0.037 Uiso 1 1 calc R U . . .
H15C H 0.5728 0.3978 0.0925 0.037 Uiso 1 1 calc R U . . .
C16 C 0.4926(5) 0.50793(17) 0.2540(3) 0.0317(10) Uani 1 1 d . . . . .
H16A H 0.4390 0.5125 0.3226 0.048 Uiso 1 1 calc R U . . .
H16B H 0.4355 0.5286 0.1954 0.048 Uiso 1 1 calc R U . . .
H16C H 0.5987 0.5231 0.2630 0.048 Uiso 1 1 calc R U . . .
C17 C 0.8245(4) 0.41898(14) 0.3316(3) 0.0166(7) Uani 1 1 d . . . . .
C18 C 0.9012(4) 0.38869(16) 0.2369(3) 0.0217(8) Uani 1 1 d . . . . .
H18A H 0.8703 0.3487 0.2359 0.033 Uiso 1 1 calc R U . . .
H18B H 1.0148 0.3915 0.2468 0.033 Uiso 1 1 calc R U . . .
H18C H 0.8674 0.4066 0.1675 0.033 Uiso 1 1 calc R U . . .
C19 C 0.8592(5) 0.48268(16) 0.3244(3) 0.0282(9) Uani 1 1 d . . . . .
H19A H 0.8275 0.4966 0.2512 0.042 Uiso 1 1 calc R U . . .
H19B H 0.9712 0.4891 0.3378 0.042 Uiso 1 1 calc R U . . .
H19C H 0.8012 0.5030 0.3794 0.042 Uiso 1 1 calc R U . . .
C20 C 0.9015(5) 0.39838(16) 0.4413(3) 0.0247(8) Uani 1 1 d . . . . .
H20A H 0.8785 0.4253 0.4994 0.037 Uiso 1 1 calc R U . . .
H20B H 1.0146 0.3958 0.4345 0.037 Uiso 1 1 calc R U . . .
H20C H 0.8601 0.3610 0.4593 0.037 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 N1 1.936(3) . ?
Re1 N2 1.959(3) . ?
Re1 P2 2.3817(8) . ?
Re1 Cl1 2.3839(9) . ?
Re1 P1 2.3967(8) . ?
P1 C1 1.839(3) . ?
P1 C5 1.904(4) . ?
P1 C9 1.907(3) . ?
P2 C4 1.847(3) . ?
P2 C17 1.899(4) . ?
P2 C13 1.908(4) . ?
N1 C2 1.487(4) . ?
N1 C3 1.495(4) . ?
N2 H2B 0.860(2) . ?
N2 H2A 0.859(2) . ?
C1 C2 1.522(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2C 0.9900 . ?
C2 H2D 0.9900 . ?
C3 C4 1.524(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C7 1.536(5) . ?
C5 C6 1.537(5) . ?
C5 C8 1.544(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C11 1.535(5) . ?
C9 C10 1.542(5) . ?
C9 C12 1.554(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.529(5) . ?
C13 C16 1.538(5) . ?
C13 C14 1.549(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.534(5) . ?
C17 C19 1.535(5) . ?
C17 C20 1.547(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Re1 N2 115.55(12) . . ?
N1 Re1 P2 83.06(8) . . ?
N2 Re1 P2 95.51(8) . . ?
N1 Re1 Cl1 135.58(9) . . ?
N2 Re1 Cl1 108.80(9) . . ?
P2 Re1 Cl1 95.37(3) . . ?
N1 Re1 P1 81.76(8) . . ?
N2 Re1 P1 95.12(8) . . ?
P2 Re1 P1 164.15(3) . . ?
Cl1 Re1 P1 92.29(3) . . ?
C1 P1 C5 104.05(16) . . ?
C1 P1 C9 104.58(15) . . ?
C5 P1 C9 109.30(15) . . ?
C1 P1 Re1 99.02(11) . . ?
C5 P1 Re1 114.93(10) . . ?
C9 P1 Re1 122.10(11) . . ?
C4 P2 C17 103.86(16) . . ?
C4 P2 C13 102.76(16) . . ?
C17 P2 C13 108.38(15) . . ?
C4 P2 Re1 100.28(11) . . ?
C17 P2 Re1 120.69(11) . . ?
C13 P2 Re1 117.73(11) . . ?
C2 N1 C3 107.8(2) . . ?
C2 N1 Re1 126.4(2) . . ?
C3 N1 Re1 125.8(2) . . ?
Re1 N2 H2B 123.5(11) . . ?
Re1 N2 H2A 124.8(11) . . ?
H2B N2 H2A 109.0(4) . . ?
C2 C1 P1 109.1(2) . . ?
C2 C1 H1A 109.9 . . ?
P1 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
P1 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
N1 C2 C1 112.1(3) . . ?
N1 C2 H2C 109.2 . . ?
C1 C2 H2C 109.2 . . ?
N1 C2 H2D 109.2 . . ?
C1 C2 H2D 109.2 . . ?
H2C C2 H2D 107.9 . . ?
N1 C3 C4 112.3(3) . . ?
N1 C3 H3A 109.1 . . ?
C4 C3 H3A 109.1 . . ?
N1 C3 H3B 109.1 . . ?
C4 C3 H3B 109.1 . . ?
H3A C3 H3B 107.9 . . ?
C3 C4 P2 110.5(2) . . ?
C3 C4 H4A 109.6 . . ?
P2 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
P2 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C7 C5 C6 106.9(3) . . ?
C7 C5 C8 109.6(3) . . ?
C6 C5 C8 107.7(3) . . ?
C7 C5 P1 114.3(2) . . ?
C6 C5 P1 107.5(2) . . ?
C8 C5 P1 110.5(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C9 C10 106.9(3) . . ?
C11 C9 C12 109.7(3) . . ?
C10 C9 C12 108.9(3) . . ?
C11 C9 P1 116.4(3) . . ?
C10 C9 P1 108.6(2) . . ?
C12 C9 P1 106.3(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C16 109.4(3) . . ?
C15 C13 C14 108.3(3) . . ?
C16 C13 C14 105.9(3) . . ?
C15 C13 P2 110.6(2) . . ?
C16 C13 P2 116.4(3) . . ?
C14 C13 P2 105.7(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C19 108.7(3) . . ?
C18 C17 C20 109.1(3) . . ?
C19 C17 C20 106.3(3) . . ?
C18 C17 P2 106.8(2) . . ?
C19 C17 P2 117.2(3) . . ?
C20 C17 P2 108.5(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 P1 C1 C2 -84.7(3) . . . . ?
C9 P1 C1 C2 160.6(2) . . . . ?
Re1 P1 C1 C2 33.9(3) . . . . ?
C3 N1 C2 C1 -166.5(3) . . . . ?
Re1 N1 C2 C1 16.9(4) . . . . ?
P1 C1 C2 N1 -34.3(4) . . . . ?
C2 N1 C3 C4 160.2(3) . . . . ?
Re1 N1 C3 C4 -23.1(4) . . . . ?
N1 C3 C4 P2 31.2(4) . . . . ?
C17 P2 C4 C3 -151.1(2) . . . . ?
C13 P2 C4 C3 96.1(3) . . . . ?
Re1 P2 C4 C3 -25.7(3) . . . . ?
C4 P2 C17 C18 166.8(2) . . . . ?
C13 P2 C17 C18 -84.4(3) . . . . ?
Re1 P2 C17 C18 55.7(3) . . . . ?
C4 P2 C17 C19 -71.0(3) . . . . ?
C13 P2 C17 C19 37.7(3) . . . . ?
Re1 P2 C17 C19 177.9(2) . . . . ?
C4 P2 C17 C20 49.3(3) . . . . ?
C13 P2 C17 C20 158.1(2) . . . . ?
Re1 P2 C17 C20 -61.8(3) . . . . ?

_refine_diff_density_max         1.871
_refine_diff_density_min         -1.100
_refine_diff_density_rms         0.147



####################################################################### 
# 
# 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_007b-17124
_database_code_depnum_ccdc_archive 'CCDC 2100975'
loop_
_audit_author_name
_audit_author_address
'Brandon Mercado'
;Yale University
United States of America
;
_audit_update_record             
;
2021-08-02 deposited with the CCDC.	2022-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C32 H12 B F24, C20 H50 Cl N3 P2 Re, 0.5(O C4 H10)'
_chemical_formula_sum            'C54 H67 B Cl F24 N3 O0.50 P2 Re'
_chemical_formula_weight         1516.50

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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2681(5)
_cell_length_b                   15.3208(6)
_cell_length_c                   17.9247(8)
_cell_angle_alpha                92.777(3)
_cell_angle_beta                 109.357(4)
_cell_angle_gamma                97.022(3)
_cell_volume                     3140.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    26404
_cell_measurement_theta_min      2.6070
_cell_measurement_theta_max      65.8470

_exptl_crystal_description       Plate
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_F_000             1518
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    5.653
_shelx_estimated_absorpt_T_min   0.765
_shelx_estimated_absorpt_T_max   0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88256
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.39.16b (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus rotating anode'
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 22.2
_diffrn_reflns_number            109426
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_av_R_equivalents  0.1340
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.625
_diffrn_reflns_theta_max         66.597
_diffrn_reflns_theta_full        66.597
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             10946
_reflns_number_gt                8233
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
; 
Dolomanov, O.V.; Bourhis, L.J.; Gildea, R.J.; Howard, J.A.K.; Puschmann, H., 
OLEX2: A complete structure solution, refinement and analysis program 
(2009). J. Appl. Cryst., 42, 339-341. 
;
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

The hydrogen atoms on the Re complex were first found in the difference map, 
then generated geometrically and refined as riding atoms with C-H distances 
= 0.95 - 0.99 angstroms and Uiso(H) = 1.2 times Ueq(C) for CH and CH2 groups 
and Uiso(H) = 1.5 times Ueq(C) for CH3 groups. For N-H, distances = 0.89 and
Uiso(H) = 1.2 times Ueq(N) for NH3 groups.

The ether and BArF sites are disordered. Four of the CF3 groups of the BArF are 
disordered; the atoms involved are {F1, F2, F3}, {F7, F8, F9}, {F13, F14, F15}
{C19, C20, C21}. Each group was modeled over two positions with their site occupancies freely
refined. The two sites are distinguished with the suffixes "A" and "B". The converged 
values of the groups are 0.62(3):0.38(3), 0.60(3):0.40(3), 0.51(2):0.49(2), 0.613(12):0.378(12),
respectively. The CF3 groups were restrained to have similar 1,2 C-C, C-O and C-F distances for 
chemically identical bonds. The 1,3 F-F distance were also restrained to be similar. 
The thermal parameters of the CF3 groups were retained to behave as a rigid group.

The ether was disordered across the crystallographic inversion center. The special position
constraints were suppressed and the site occupancies were fixed at 0.5. The ether was retained 
to behave as a rigid group. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0619P)²+3.6271P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     SHELXT
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10946
_refine_ls_number_parameters     928
_refine_ls_number_restraints     295
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1329
_refine_ls_wR_factor_gt          0.1180
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.89638(3) 0.38287(2) 0.81601(2) 0.04152(11) Uani 1 1 d . . . . .
Cl02 Cl 0.85702(15) 0.41832(11) 0.94117(9) 0.0498(4) Uani 1 1 d . . . . .
P1 P 0.79539(15) 0.49400(11) 0.74096(10) 0.0454(4) Uani 1 1 d . . . . .
P2 P 1.00739(16) 0.26343(10) 0.86109(10) 0.0446(4) Uani 1 1 d . . . . .
N3 N 1.0505(4) 0.4783(3) 0.8709(3) 0.0413(12) Uani 1 1 d . . . . .
H3A H 1.0488 0.5244 0.8406 0.050 Uiso 1 1 calc R U . . .
H3B H 1.1150 0.4525 0.8751 0.050 Uiso 1 1 calc R U . . .
H3C H 1.0528 0.4982 0.9201 0.050 Uiso 1 1 calc R U . . .
N1 N 0.8939(5) 0.3383(3) 0.7149(3) 0.0420(12) Uani 1 1 d . . . . .
N2 N 0.7309(5) 0.2940(4) 0.7877(3) 0.0543(15) Uani 1 1 d . . . . .
H2A H 0.6775 0.3099 0.7436 0.065 Uiso 1 1 calc R U . . .
H2B H 0.7042 0.2978 0.8292 0.065 Uiso 1 1 calc R U . . .
H2C H 0.7424 0.2375 0.7785 0.065 Uiso 1 1 calc R U . . .
C1 C 0.7468(6) 0.4331(4) 0.6420(4) 0.0489(16) Uani 1 1 d . . . . .
H1A H 0.6686 0.3987 0.6312 0.059 Uiso 1 1 calc R U . . .
H1B H 0.7405 0.4755 0.6014 0.059 Uiso 1 1 calc R U . . .
C2 C 0.8324(6) 0.3707(4) 0.6366(4) 0.0479(16) Uani 1 1 d . . . . .
H2D H 0.7894 0.3193 0.5979 0.058 Uiso 1 1 calc R U . . .
H2E H 0.8911 0.4017 0.6165 0.058 Uiso 1 1 calc R U . . .
C3 C 0.9405(7) 0.2558(4) 0.6963(4) 0.0503(17) Uani 1 1 d . . . . .
H3D H 1.0127 0.2732 0.6841 0.060 Uiso 1 1 calc R U . . .
H3E H 0.8822 0.2215 0.6485 0.060 Uiso 1 1 calc R U . . .
C4 C 0.9670(7) 0.1972(4) 0.7654(4) 0.0533(18) Uani 1 1 d . . . . .
H4A H 1.0317 0.1647 0.7649 0.064 Uiso 1 1 calc R U . . .
H4B H 0.8973 0.1533 0.7585 0.064 Uiso 1 1 calc R U . . .
C5 C 0.6564(6) 0.5286(5) 0.7491(4) 0.0564(19) Uani 1 1 d . . . . .
C6 C 0.5870(7) 0.4502(5) 0.7728(5) 0.065(2) Uani 1 1 d . . . . .
H6A H 0.5660 0.4005 0.7316 0.097 Uiso 1 1 calc R U . . .
H6B H 0.5158 0.4681 0.7782 0.097 Uiso 1 1 calc R U . . .
H6C H 0.6352 0.4321 0.8235 0.097 Uiso 1 1 calc R U . . .
C7 C 0.5736(6) 0.5569(5) 0.6717(4) 0.063(2) Uani 1 1 d . . . . .
H7A H 0.6133 0.6083 0.6557 0.095 Uiso 1 1 calc R U . . .
H7B H 0.5033 0.5724 0.6804 0.095 Uiso 1 1 calc R U . . .
H7C H 0.5516 0.5081 0.6297 0.095 Uiso 1 1 calc R U . . .
C8 C 0.6884(7) 0.6033(5) 0.8169(5) 0.068(2) Uani 1 1 d . . . . .
H8A H 0.7429 0.5852 0.8652 0.102 Uiso 1 1 calc R U . . .
H8B H 0.6174 0.6154 0.8267 0.102 Uiso 1 1 calc R U . . .
H8C H 0.7250 0.6568 0.8018 0.102 Uiso 1 1 calc R U . . .
C9 C 0.8903(6) 0.5969(4) 0.7298(4) 0.0471(16) Uani 1 1 d . . . . .
C10 C 0.9835(6) 0.5666(4) 0.6986(4) 0.0463(16) Uani 1 1 d . . . . .
H10A H 1.0178 0.5192 0.7290 0.070 Uiso 1 1 calc R U . . .
H10B H 1.0448 0.6165 0.7045 0.070 Uiso 1 1 calc R U . . .
H10C H 0.9474 0.5446 0.6423 0.070 Uiso 1 1 calc R U . . .
C11 C 0.8258(7) 0.6581(5) 0.6698(4) 0.061(2) Uani 1 1 d . . . . .
H11A H 0.7828 0.6237 0.6187 0.092 Uiso 1 1 calc R U . . .
H11B H 0.8827 0.7049 0.6628 0.092 Uiso 1 1 calc R U . . .
H11C H 0.7710 0.6847 0.6898 0.092 Uiso 1 1 calc R U . . .
C12 C 0.9494(7) 0.6526(4) 0.8121(4) 0.0575(19) Uani 1 1 d . . . . .
H12A H 0.9041 0.7000 0.8159 0.086 Uiso 1 1 calc R U . . .
H12B H 1.0290 0.6783 0.8172 0.086 Uiso 1 1 calc R U . . .
H12C H 0.9522 0.6143 0.8548 0.086 Uiso 1 1 calc R U . . .
C13 C 0.9735(7) 0.1824(4) 0.9298(4) 0.0552(19) Uani 1 1 d . . . . .
C14 C 1.0021(9) 0.0893(5) 0.9158(5) 0.074(3) Uani 1 1 d . . . . .
H14A H 0.9589 0.0655 0.8607 0.111 Uiso 1 1 calc R U . . .
H14B H 0.9795 0.0506 0.9518 0.111 Uiso 1 1 calc R U . . .
H14C H 1.0861 0.0925 0.9260 0.111 Uiso 1 1 calc R U . . .
C15 C 0.8412(7) 0.1724(5) 0.9159(5) 0.065(2) Uani 1 1 d . . . . .
H15A H 0.8197 0.2302 0.9259 0.097 Uiso 1 1 calc R U . . .
H15B H 0.8225 0.1319 0.9521 0.097 Uiso 1 1 calc R U . . .
H15C H 0.7974 0.1487 0.8608 0.097 Uiso 1 1 calc R U . . .
C16 C 1.0352(7) 0.2210(5) 1.0160(4) 0.060(2) Uani 1 1 d . . . . .
H16A H 1.1199 0.2249 1.0290 0.091 Uiso 1 1 calc R U . . .
H16B H 1.0102 0.1828 1.0514 0.091 Uiso 1 1 calc R U . . .
H16C H 1.0152 0.2802 1.0229 0.091 Uiso 1 1 calc R U . . .
C17 C 1.1735(6) 0.2891(5) 0.8921(4) 0.0528(18) Uani 1 1 d . . . . .
C18 C 1.2374(7) 0.2070(5) 0.9073(5) 0.063(2) Uani 1 1 d . . . . .
H18A H 1.2290 0.1817 0.9546 0.095 Uiso 1 1 calc R U . . .
H18B H 1.3205 0.2246 0.9157 0.095 Uiso 1 1 calc R U . . .
H18C H 1.2032 0.1630 0.8613 0.095 Uiso 1 1 calc R U . . .
C19 C 1.2005(7) 0.3284(5) 0.8218(4) 0.0564(19) Uani 1 1 d . . . . .
H19A H 1.1832 0.2819 0.7784 0.085 Uiso 1 1 calc R U . . .
H19B H 1.2832 0.3537 0.8387 0.085 Uiso 1 1 calc R U . . .
H19C H 1.1522 0.3748 0.8035 0.085 Uiso 1 1 calc R U . . .
C20 C 1.2241(6) 0.3540(5) 0.9682(4) 0.0532(18) Uani 1 1 d . . . . .
H20A H 1.1609 0.3812 0.9775 0.080 Uiso 1 1 calc R U . . .
H20B H 1.2822 0.4001 0.9617 0.080 Uiso 1 1 calc R U . . .
H20C H 1.2611 0.3219 1.0136 0.080 Uiso 1 1 calc R U . . .
F1A F 0.1003(11) 0.4192(8) 0.5963(10) 0.065(3) Uani 0.62(3) 1 d D U P A 1
F1B F 0.139(3) 0.4013(14) 0.6086(16) 0.085(6) Uani 0.38(3) 1 d D U P A 2
F2A F 0.1508(18) 0.4822(9) 0.5060(5) 0.088(4) Uani 0.62(3) 1 d D U P A 1
F2B F 0.1000(18) 0.4849(14) 0.5156(11) 0.075(5) Uani 0.38(3) 1 d D U P A 2
F3A F 0.2696(8) 0.4137(7) 0.5908(12) 0.087(4) Uani 0.62(3) 1 d D U P A 1
F3B F 0.2652(14) 0.4432(17) 0.5509(14) 0.083(6) Uani 0.38(3) 1 d D U P A 2
F4 F 0.2693(5) 0.6291(5) 0.8886(3) 0.110(2) Uani 1 1 d . . . . .
F5 F 0.3714(6) 0.5302(3) 0.8807(3) 0.120(2) Uani 1 1 d . . . . .
F6 F 0.4473(4) 0.6647(3) 0.9011(3) 0.0790(14) Uani 1 1 d . . . . .
F7A F 0.6569(18) 0.8125(9) 0.8819(9) 0.075(4) Uani 0.59(3) 1 d D U P B 1
F7B F 0.685(3) 0.8275(15) 0.9007(13) 0.086(6) Uani 0.41(3) 1 d D U P B 2
F8A F 0.7641(15) 0.8662(16) 0.8171(11) 0.124(5) Uani 0.59(3) 1 d D U P B 1
F8B F 0.7291(16) 0.8376(12) 0.7982(11) 0.076(4) Uani 0.41(3) 1 d D U P B 2
F9A F 0.7470(13) 0.9421(7) 0.9174(8) 0.089(4) Uani 0.59(3) 1 d D U P B 1
F9B F 0.7832(13) 0.9471(9) 0.8801(19) 0.103(6) Uani 0.41(3) 1 d D U P B 2
F10 F 0.3247(4) 1.1303(3) 0.7618(3) 0.0785(13) Uani 1 1 d . . . . .
F11 F 0.4956(5) 1.1635(3) 0.8486(3) 0.0895(15) Uani 1 1 d . . . . .
F12 F 0.4711(5) 1.1740(3) 0.7269(3) 0.0775(14) Uani 1 1 d . . . . .
F13A F 0.0818(11) 0.9903(6) 0.7746(7) 0.075(3) Uani 0.510(15) 1 d D U P C 2
F13B F 0.0110(17) 0.9958(6) 0.7506(10) 0.097(5) Uani 0.490(15) 1 d D U P C 1
F14A F -0.0983(11) 0.9588(9) 0.7228(5) 0.077(4) Uani 0.510(15) 1 d D U P C 2
F14B F -0.1353(8) 0.8849(9) 0.7138(6) 0.080(4) Uani 0.490(15) 1 d D U P C 1
F15A F 0.006(2) 0.8698(17) 0.7955(12) 0.061(4) Uani 0.490(15) 1 d D U P C 1
F15B F 0.031(2) 0.8610(17) 0.7888(12) 0.062(4) Uani 0.510(15) 1 d D U P C 2
F16 F -0.0624(4) 0.8938(3) 0.3905(3) 0.0788(13) Uani 1 1 d . . . . .
F17 F -0.1581(4) 0.7748(3) 0.4030(3) 0.0781(13) Uani 1 1 d . . . . .
F18 F -0.2050(4) 0.8971(3) 0.4345(3) 0.0872(15) Uani 1 1 d . . . . .
F19A F 0.3052(9) 1.0274(5) 0.4185(5) 0.072(3) Uani 0.615(12) 1 d D U P D 1
F19B F 0.2209(10) 0.9728(9) 0.3754(7) 0.067(4) Uani 0.385(12) 1 d D U P D 2
F20A F 0.2854(11) 0.9341(12) 0.3143(6) 0.070(3) Uani 0.615(12) 1 d D U P D 1
F20B F 0.3214(16) 0.9274(19) 0.3124(8) 0.060(5) Uani 0.385(12) 1 d D U P D 2
F21A F 0.4505(6) 1.0067(5) 0.3882(5) 0.058(2) Uani 0.615(12) 1 d D U P D 1
F21B F 0.4016(17) 1.0352(9) 0.4042(10) 0.107(6) Uani 0.385(12) 1 d D U P D 2
F22 F 0.6672(4) 0.7446(3) 0.5214(3) 0.0680(12) Uani 1 1 d . . . . .
F23 F 0.5392(3) 0.6284(2) 0.4989(2) 0.0564(10) Uani 1 1 d . . . . .
F24 F 0.5576(4) 0.6985(3) 0.4014(2) 0.0663(12) Uani 1 1 d . . . . .
C21 C 0.2901(6) 0.7096(4) 0.6633(4) 0.0437(15) Uani 1 1 d . . . . .
C22 C 0.2443(6) 0.6329(4) 0.6116(4) 0.0452(16) Uani 1 1 d . . . . .
H22 H 0.2177 0.6379 0.5560 0.054 Uiso 1 1 calc R U . . .
C23 C 0.2362(6) 0.5491(4) 0.6383(4) 0.0453(16) Uani 1 1 d D . . . .
C24 C 0.2736(6) 0.5399(4) 0.7197(4) 0.0479(16) Uani 1 1 d . . . . .
H24 H 0.2703 0.4832 0.7387 0.058 Uiso 1 1 calc R U . . .
C25 C 0.3159(6) 0.6160(4) 0.7724(4) 0.0477(16) Uani 1 1 d . . . . .
C26 C 0.3227(6) 0.6991(4) 0.7438(4) 0.0448(15) Uani 1 1 d . . . . .
H26 H 0.3507 0.7502 0.7808 0.054 Uiso 1 1 calc R U . . .
C27 C 0.1895(6) 0.4701(4) 0.5832(4) 0.0578(17) Uani 1 1 d D U . . .
C28 C 0.3515(7) 0.6104(6) 0.8593(5) 0.064(2) Uani 1 1 d . . . . .
C29 C 0.3894(6) 0.8812(4) 0.6960(4) 0.0427(15) Uani 1 1 d . . . . .
C30 C 0.4982(6) 0.8592(4) 0.7417(4) 0.0492(17) Uani 1 1 d . . . . .
H30 H 0.5153 0.8017 0.7323 0.059 Uiso 1 1 calc R U . . .
C31 C 0.5825(6) 0.9187(5) 0.8007(4) 0.0555(18) Uani 1 1 d D . . . .
C32 C 0.5615(7) 1.0046(5) 0.8141(4) 0.0538(18) Uani 1 1 d . . . . .
H32 H 0.6167 1.0450 0.8549 0.065 Uiso 1 1 calc R U . . .
C33 C 0.4587(6) 1.0290(4) 0.7668(4) 0.0465(16) Uani 1 1 d . . . . .
C34 C 0.3744(6) 0.9690(4) 0.7100(4) 0.0457(16) Uani 1 1 d . . . . .
H34 H 0.3037 0.9882 0.6794 0.055 Uiso 1 1 calc R U . . .
C35 C 0.6871(6) 0.8878(5) 0.8483(5) 0.078(2) Uani 1 1 d D U . . .
C36 C 0.4370(7) 1.1224(5) 0.7760(4) 0.0558(19) Uani 1 1 d . . . . .
C38 C 0.1265(6) 0.8588(4) 0.6728(4) 0.0506(17) Uani 1 1 d . . . . .
H38 H 0.1793 0.8593 0.7255 0.061 Uiso 1 1 calc R U . . .
C39 C 0.0172(7) 0.8831(5) 0.6622(4) 0.0545(19) Uani 1 1 d D . . . .
C40 C -0.0621(6) 0.8830(4) 0.5858(5) 0.0544(18) Uani 1 1 d . . . . .
H40 H -0.1364 0.9008 0.5777 0.065 Uiso 1 1 calc R U . . .
C41 C -0.0304(6) 0.8563(4) 0.5219(4) 0.0479(16) Uani 1 1 d . . . . .
C42 C 0.0793(6) 0.8313(4) 0.5334(4) 0.0480(16) Uani 1 1 d . . . . .
H42 H 0.0980 0.8124 0.4884 0.058 Uiso 1 1 calc R U . . .
C43 C 0.1627(6) 0.8334(4) 0.6093(4) 0.0432(15) Uani 1 1 d . . . . .
C44 C -0.0100(7) 0.9134(5) 0.7308(4) 0.073(2) Uani 1 1 d D U . . .
C45 C -0.1131(7) 0.8555(5) 0.4386(5) 0.0583(19) Uani 1 1 d . . . . .
C46 C 0.3408(5) 0.8121(4) 0.5532(4) 0.0413(15) Uani 1 1 d . . . . .
C47 C 0.3193(6) 0.8782(4) 0.5022(4) 0.0484(17) Uani 1 1 d . . . . .
H47 H 0.2682 0.9178 0.5079 0.058 Uiso 1 1 calc R U . . .
C48 C 0.3686(6) 0.8897(4) 0.4429(4) 0.0473(16) Uani 1 1 d D . . . .
C49 C 0.4453(6) 0.8338(4) 0.4333(4) 0.0466(16) Uani 1 1 d . . . . .
H49 H 0.4803 0.8414 0.3937 0.056 Uiso 1 1 calc R U . . .
C50 C 0.4693(6) 0.7666(4) 0.4834(4) 0.0453(16) Uani 1 1 d . . . . .
C51 C 0.4189(6) 0.7559(4) 0.5422(4) 0.0448(15) Uani 1 1 d . . . . .
H51 H 0.4373 0.7097 0.5758 0.054 Uiso 1 1 calc R U . . .
C52 C 0.3411(6) 0.9586(5) 0.3896(4) 0.0669(18) Uani 1 1 d D U . . .
C53 C 0.5578(6) 0.7098(5) 0.4766(4) 0.0513(17) Uani 1 1 d . . . . .
B1 B 0.2938(7) 0.8081(5) 0.6291(4) 0.0401(17) Uani 1 1 d . . . . .
C1A C 0.306(2) 0.913(2) 0.9123(17) 0.108(9) Uani 0.5 1 d D U P E -1
H1AA H 0.2690 0.8533 0.8889 0.162 Uiso 0.5 1 calc R U P E -1
H1AB H 0.2657 0.9349 0.9470 0.162 Uiso 0.5 1 calc R U P E -1
H1AC H 0.3004 0.9523 0.8699 0.162 Uiso 0.5 1 calc R U P E -1
C2A C 0.4302(19) 0.9125(16) 0.9593(13) 0.101(6) Uani 0.5 1 d D U P E -1
H2AA H 0.4368 0.8731 1.0023 0.121 Uiso 0.5 1 calc R U P E -1
H2AB H 0.4716 0.8906 0.9249 0.121 Uiso 0.5 1 calc R U P E -1
O3A O 0.482(2) 1.003(2) 0.993(2) 0.091(6) Uani 0.5 1 d D U P E -1
C4A C 0.6067(16) 1.0107(15) 1.0378(11) 0.095(6) Uani 0.5 1 d D U P E -1
H4AA H 0.6495 0.9946 1.0022 0.114 Uiso 0.5 1 calc R U P E -1
H4AB H 0.6205 0.9706 1.0806 0.114 Uiso 0.5 1 calc R U P E -1
C5A C 0.647(2) 1.1041(19) 1.072(2) 0.120(11) Uani 0.5 1 d D U P E -1
H5AA H 0.7308 1.1117 1.1026 0.179 Uiso 0.5 1 calc R U P E -1
H5AB H 0.6329 1.1430 1.0290 0.179 Uiso 0.5 1 calc R U P E -1
H5AC H 0.6041 1.1191 1.1071 0.179 Uiso 0.5 1 calc R U P E -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 N1 1.894(5) . ?
Re1 N3 2.152(5) . ?
Re1 N2 2.192(6) . ?
Re1 P1 2.4241(17) . ?
Re1 P2 2.4248(16) . ?
Re1 Cl02 2.4951(16) . ?
P1 C1 1.837(7) . ?
P1 C5 1.895(7) . ?
P1 C9 1.902(7) . ?
P2 C4 1.833(7) . ?
P2 C13 1.896(7) . ?
P2 C17 1.910(8) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 H3C 0.9100 . ?
N1 C2 1.498(8) . ?
N1 C3 1.516(8) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
C1 C2 1.526(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2D 0.9900 . ?
C2 H2E 0.9900 . ?
C3 C4 1.536(9) . ?
C3 H3D 0.9900 . ?
C3 H3E 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C7 1.542(9) . ?
C5 C8 1.542(10) . ?
C5 C6 1.545(11) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.539(9) . ?
C9 C11 1.541(9) . ?
C9 C12 1.565(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C16 1.529(10) . ?
C13 C14 1.538(9) . ?
C13 C15 1.545(11) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.536(9) . ?
C17 C20 1.547(9) . ?
C17 C18 1.549(9) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
F1A C27 1.358(9) . ?
F1B C27 1.335(12) . ?
F2A C27 1.336(9) . ?
F2B C27 1.389(12) . ?
F3A C27 1.364(9) . ?
F3B C27 1.338(11) . ?
F4 C28 1.335(9) . ?
F5 C28 1.331(9) . ?
F6 C28 1.324(9) . ?
F7A C35 1.392(11) . ?
F7B C35 1.352(13) . ?
F8A C35 1.314(11) . ?
F8B C35 1.415(12) . ?
F9A C35 1.383(10) . ?
F9B C35 1.336(11) . ?
F10 C36 1.338(8) . ?
F11 C36 1.341(8) . ?
F12 C36 1.343(8) . ?
F13A C44 1.507(11) . ?
F13B C44 1.266(11) . ?
F14A C44 1.330(9) . ?
F14B C44 1.470(10) . ?
F15A C44 1.336(12) . ?
F15B C44 1.345(11) . ?
F16 C45 1.338(9) . ?
F17 C45 1.329(8) . ?
F18 C45 1.344(8) . ?
F19A C52 1.336(8) . ?
F19B C52 1.456(10) . ?
F20A C52 1.307(10) . ?
F20B C52 1.374(12) . ?
F21A C52 1.457(9) . ?
F21B C52 1.274(11) . ?
F22 C53 1.342(8) . ?
F23 C53 1.343(8) . ?
F24 C53 1.350(8) . ?
C21 C26 1.386(9) . ?
C21 C22 1.395(9) . ?
C21 B1 1.657(9) . ?
C22 C23 1.397(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.396(9) . ?
C23 C27 1.451(8) . ?
C24 C25 1.393(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.400(9) . ?
C25 C28 1.482(10) . ?
C26 H26 0.9500 . ?
C29 C34 1.402(9) . ?
C29 C30 1.406(9) . ?
C29 B1 1.638(10) . ?
C30 C31 1.403(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.397(10) . ?
C31 C35 1.435(8) . ?
C32 C33 1.374(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(9) . ?
C33 C36 1.497(9) . ?
C34 H34 0.9500 . ?
C38 C39 1.391(9) . ?
C38 C43 1.406(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.392(10) . ?
C39 C44 1.446(8) . ?
C40 C41 1.386(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.396(9) . ?
C41 C45 1.499(10) . ?
C42 C43 1.402(9) . ?
C42 H42 0.9500 . ?
C43 B1 1.628(10) . ?
C46 C47 1.388(9) . ?
C46 C51 1.417(9) . ?
C46 B1 1.645(9) . ?
C47 C48 1.393(9) . ?
C47 H47 0.9500 . ?
C48 C49 1.392(9) . ?
C48 C52 1.454(8) . ?
C49 C50 1.393(9) . ?
C49 H49 0.9500 . ?
C50 C51 1.395(9) . ?
C50 C53 1.504(9) . ?
C51 H51 0.9500 . ?
C1A C2A 1.48(2) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C2A O3A 1.47(2) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
O3A C4A 1.46(2) . ?
C4A C5A 1.49(2) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Re1 N3 109.6(2) . . ?
N1 Re1 N2 84.8(2) . . ?
N3 Re1 N2 165.58(19) . . ?
N1 Re1 P1 82.95(15) . . ?
N3 Re1 P1 90.97(13) . . ?
N2 Re1 P1 90.69(16) . . ?
N1 Re1 P2 83.22(15) . . ?
N3 Re1 P2 90.50(13) . . ?
N2 Re1 P2 91.40(16) . . ?
P1 Re1 P2 165.77(6) . . ?
N1 Re1 Cl02 166.98(16) . . ?
N3 Re1 Cl02 83.42(14) . . ?
N2 Re1 Cl02 82.16(15) . . ?
P1 Re1 Cl02 97.18(6) . . ?
P2 Re1 Cl02 97.05(6) . . ?
C1 P1 C5 103.6(3) . . ?
C1 P1 C9 103.1(3) . . ?
C5 P1 C9 107.8(3) . . ?
C1 P1 Re1 97.9(2) . . ?
C5 P1 Re1 124.1(2) . . ?
C9 P1 Re1 116.6(2) . . ?
C4 P2 C13 104.2(3) . . ?
C4 P2 C17 102.8(3) . . ?
C13 P2 C17 107.1(3) . . ?
C4 P2 Re1 98.4(2) . . ?
C13 P2 Re1 123.4(2) . . ?
C17 P2 Re1 117.4(2) . . ?
Re1 N3 H3A 109.5 . . ?
Re1 N3 H3B 109.5 . . ?
H3A N3 H3B 109.5 . . ?
Re1 N3 H3C 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C2 N1 C3 106.2(5) . . ?
C2 N1 Re1 126.8(4) . . ?
C3 N1 Re1 126.6(4) . . ?
Re1 N2 H2A 109.5 . . ?
Re1 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
Re1 N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C2 C1 P1 110.9(4) . . ?
C2 C1 H1A 109.4 . . ?
P1 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
P1 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
N1 C2 C1 112.6(5) . . ?
N1 C2 H2D 109.1 . . ?
C1 C2 H2D 109.1 . . ?
N1 C2 H2E 109.1 . . ?
C1 C2 H2E 109.1 . . ?
H2D C2 H2E 107.8 . . ?
N1 C3 C4 112.3(5) . . ?
N1 C3 H3D 109.2 . . ?
C4 C3 H3D 109.2 . . ?
N1 C3 H3E 109.2 . . ?
C4 C3 H3E 109.2 . . ?
H3D C3 H3E 107.9 . . ?
C3 C4 P2 111.1(4) . . ?
C3 C4 H4A 109.4 . . ?
P2 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
P2 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C7 C5 C8 110.4(6) . . ?
C7 C5 C6 106.8(6) . . ?
C8 C5 C6 106.7(6) . . ?
C7 C5 P1 114.5(5) . . ?
C8 C5 P1 109.1(5) . . ?
C6 C5 P1 109.1(5) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C11 106.0(5) . . ?
C10 C9 C12 110.4(6) . . ?
C11 C9 C12 107.8(5) . . ?
C10 C9 P1 107.6(4) . . ?
C11 C9 P1 115.2(5) . . ?
C12 C9 P1 109.8(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C16 C13 C14 111.5(6) . . ?
C16 C13 C15 106.3(6) . . ?
C14 C13 C15 106.9(6) . . ?
C16 C13 P2 109.3(5) . . ?
C14 C13 P2 114.0(5) . . ?
C15 C13 P2 108.4(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C20 111.5(6) . . ?
C19 C17 C18 105.5(6) . . ?
C20 C17 C18 107.8(6) . . ?
C19 C17 P2 106.7(5) . . ?
C20 C17 P2 110.7(5) . . ?
C18 C17 P2 114.6(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 116.5(6) . . ?
C26 C21 B1 122.4(6) . . ?
C22 C21 B1 120.9(6) . . ?
C21 C22 C23 122.5(6) . . ?
C21 C22 H22 118.8 . . ?
C23 C22 H22 118.8 . . ?
C24 C23 C22 119.9(6) . . ?
C24 C23 C27 118.6(6) . . ?
C22 C23 C27 121.4(6) . . ?
C25 C24 C23 118.4(6) . . ?
C25 C24 H24 120.8 . . ?
C23 C24 H24 120.8 . . ?
C24 C25 C26 120.3(6) . . ?
C24 C25 C28 120.7(6) . . ?
C26 C25 C28 119.0(7) . . ?
C21 C26 C25 122.3(6) . . ?
C21 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
F1B C27 F3B 109.6(12) . . ?
F2A C27 F1A 105.7(10) . . ?
F2A C27 F3A 105.1(8) . . ?
F1A C27 F3A 102.6(7) . . ?
F1B C27 F2B 101.8(13) . . ?
F3B C27 F2B 100.8(10) . . ?
F1B C27 C23 116.8(14) . . ?
F2A C27 C23 116.5(8) . . ?
F3B C27 C23 113.9(10) . . ?
F1A C27 C23 113.4(8) . . ?
F3A C27 C23 112.2(7) . . ?
F2B C27 C23 112.0(10) . . ?
F6 C28 F5 105.7(7) . . ?
F6 C28 F4 105.7(7) . . ?
F5 C28 F4 104.5(7) . . ?
F6 C28 C25 114.1(6) . . ?
F5 C28 C25 113.6(7) . . ?
F4 C28 C25 112.4(7) . . ?
C34 C29 C30 114.9(6) . . ?
C34 C29 B1 124.7(6) . . ?
C30 C29 B1 120.3(6) . . ?
C31 C30 C29 122.7(6) . . ?
C31 C30 H30 118.6 . . ?
C29 C30 H30 118.6 . . ?
C32 C31 C30 120.0(6) . . ?
C32 C31 C35 121.5(7) . . ?
C30 C31 C35 118.5(6) . . ?
C33 C32 C31 118.2(7) . . ?
C33 C32 H32 120.9 . . ?
C31 C32 H32 120.9 . . ?
C32 C33 C34 121.4(6) . . ?
C32 C33 C36 119.5(7) . . ?
C34 C33 C36 119.1(6) . . ?
C33 C34 C29 122.7(6) . . ?
C33 C34 H34 118.7 . . ?
C29 C34 H34 118.7 . . ?
F9B C35 F7B 108.6(13) . . ?
F8A C35 F9A 107.6(9) . . ?
F8A C35 F7A 104.8(13) . . ?
F9A C35 F7A 98.8(9) . . ?
F9B C35 F8B 97.1(12) . . ?
F7B C35 F8B 98.0(14) . . ?
F8A C35 C31 120.9(11) . . ?
F9B C35 C31 117.8(10) . . ?
F7B C35 C31 121.7(16) . . ?
F9A C35 C31 113.1(8) . . ?
F7A C35 C31 109.1(10) . . ?
F8B C35 C31 108.8(10) . . ?
F10 C36 F11 105.9(6) . . ?
F10 C36 F12 105.5(6) . . ?
F11 C36 F12 104.2(6) . . ?
F10 C36 C33 113.9(6) . . ?
F11 C36 C33 113.5(6) . . ?
F12 C36 C33 112.9(6) . . ?
C39 C38 C43 123.2(7) . . ?
C39 C38 H38 118.4 . . ?
C43 C38 H38 118.4 . . ?
C38 C39 C40 119.8(6) . . ?
C38 C39 C44 119.4(7) . . ?
C40 C39 C44 120.8(6) . . ?
C41 C40 C39 118.6(6) . . ?
C41 C40 H40 120.7 . . ?
C39 C40 H40 120.7 . . ?
C40 C41 C42 121.0(7) . . ?
C40 C41 C45 120.3(6) . . ?
C42 C41 C45 118.7(6) . . ?
C41 C42 C43 122.0(6) . . ?
C41 C42 H42 119.0 . . ?
C43 C42 H42 119.0 . . ?
C42 C43 C38 115.4(6) . . ?
C42 C43 B1 125.9(6) . . ?
C38 C43 B1 118.7(6) . . ?
F13B C44 F15A 109.7(15) . . ?
F14A C44 F15B 125.8(10) . . ?
F13B C44 C39 116.7(8) . . ?
F14A C44 C39 120.8(7) . . ?
F15A C44 C39 123.9(10) . . ?
F15B C44 C39 108.2(10) . . ?
F13B C44 F14B 107.9(9) . . ?
F15A C44 F14B 85.5(13) . . ?
C39 C44 F14B 107.3(7) . . ?
F14A C44 F13A 93.9(8) . . ?
F15B C44 F13A 92.0(15) . . ?
C39 C44 F13A 107.6(7) . . ?
F17 C45 F16 104.5(6) . . ?
F17 C45 F18 105.6(6) . . ?
F16 C45 F18 106.5(6) . . ?
F17 C45 C41 113.5(6) . . ?
F16 C45 C41 113.0(6) . . ?
F18 C45 C41 113.0(6) . . ?
C47 C46 C51 115.5(6) . . ?
C47 C46 B1 122.0(5) . . ?
C51 C46 B1 121.9(5) . . ?
C46 C47 C48 123.6(6) . . ?
C46 C47 H47 118.2 . . ?
C48 C47 H47 118.2 . . ?
C49 C48 C47 119.9(6) . . ?
C49 C48 C52 118.5(6) . . ?
C47 C48 C52 121.6(6) . . ?
C48 C49 C50 118.3(6) . . ?
C48 C49 H49 120.9 . . ?
C50 C49 H49 120.9 . . ?
C49 C50 C51 121.1(6) . . ?
C49 C50 C53 118.4(6) . . ?
C51 C50 C53 120.4(6) . . ?
C50 C51 C46 121.6(6) . . ?
C50 C51 H51 119.2 . . ?
C46 C51 H51 119.2 . . ?
F20A C52 F19A 114.7(9) . . ?
F21B C52 F20B 109.3(14) . . ?
F21B C52 C48 122.6(9) . . ?
F20A C52 C48 117.6(10) . . ?
F19A C52 C48 114.6(6) . . ?
F20B C52 C48 111.3(13) . . ?
F21B C52 F19B 106.0(11) . . ?
F20B C52 F19B 94.6(9) . . ?
C48 C52 F19B 109.2(7) . . ?
F20A C52 F21A 101.9(9) . . ?
F19A C52 F21A 96.3(6) . . ?
C48 C52 F21A 108.3(6) . . ?
F22 C53 F23 106.4(5) . . ?
F22 C53 F24 106.3(6) . . ?
F23 C53 F24 106.2(5) . . ?
F22 C53 C50 112.4(6) . . ?
F23 C53 C50 112.9(6) . . ?
F24 C53 C50 112.1(5) . . ?
C43 B1 C29 110.6(5) . . ?
C43 B1 C46 113.5(5) . . ?
C29 B1 C46 102.9(5) . . ?
C43 B1 C21 105.9(5) . . ?
C29 B1 C21 110.5(5) . . ?
C46 B1 C21 113.5(5) . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
O3A C2A C1A 108(3) . . ?
O3A C2A H2AA 110.2 . . ?
C1A C2A H2AA 110.2 . . ?
O3A C2A H2AB 110.2 . . ?
C1A C2A H2AB 110.2 . . ?
H2AA C2A H2AB 108.5 . . ?
C4A O3A C2A 112(3) . . ?
O3A C4A C5A 107(3) . . ?
O3A C4A H4AA 110.3 . . ?
C5A C4A H4AA 110.3 . . ?
O3A C4A H4AB 110.3 . . ?
C5A C4A H4AB 110.3 . . ?
H4AA C4A H4AB 108.6 . . ?
C4A C5A H5AA 109.5 . . ?
C4A C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
C4A C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Re1 N1 C2 -95.1(5) . . . . ?
N2 Re1 N1 C2 84.8(5) . . . . ?
P1 Re1 N1 C2 -6.6(5) . . . . ?
P2 Re1 N1 C2 176.8(5) . . . . ?
Cl02 Re1 N1 C2 84.8(8) . . . . ?
N3 Re1 N1 C3 93.4(5) . . . . ?
N2 Re1 N1 C3 -86.7(5) . . . . ?
P1 Re1 N1 C3 -178.1(5) . . . . ?
P2 Re1 N1 C3 5.3(5) . . . . ?
Cl02 Re1 N1 C3 -86.7(9) . . . . ?
C5 P1 C1 C2 -157.9(5) . . . . ?
C9 P1 C1 C2 89.8(5) . . . . ?
Re1 P1 C1 C2 -29.9(5) . . . . ?
C3 N1 C2 C1 160.6(6) . . . . ?
Re1 N1 C2 C1 -12.3(8) . . . . ?
P1 C1 C2 N1 29.5(7) . . . . ?
C2 N1 C3 C4 -159.8(6) . . . . ?
Re1 N1 C3 C4 13.1(8) . . . . ?
N1 C3 C4 P2 -29.2(8) . . . . ?
C13 P2 C4 C3 156.7(5) . . . . ?
C17 P2 C4 C3 -91.6(6) . . . . ?
Re1 P2 C4 C3 29.1(5) . . . . ?
C1 P1 C5 C7 -38.6(6) . . . . ?
C9 P1 C5 C7 70.1(6) . . . . ?
Re1 P1 C5 C7 -148.1(5) . . . . ?
C1 P1 C5 C8 -162.9(5) . . . . ?
C9 P1 C5 C8 -54.1(6) . . . . ?
Re1 P1 C5 C8 87.7(5) . . . . ?
C1 P1 C5 C6 81.0(5) . . . . ?
C9 P1 C5 C6 -170.3(5) . . . . ?
Re1 P1 C5 C6 -28.5(6) . . . . ?
C4 P2 C13 C16 163.5(5) . . . . ?
C17 P2 C13 C16 55.1(6) . . . . ?
Re1 P2 C13 C16 -86.2(6) . . . . ?
C4 P2 C13 C14 38.0(7) . . . . ?
C17 P2 C13 C14 -70.5(7) . . . . ?
Re1 P2 C13 C14 148.2(5) . . . . ?
C4 P2 C13 C15 -81.0(5) . . . . ?
C17 P2 C13 C15 170.6(5) . . . . ?
Re1 P2 C13 C15 29.3(6) . . . . ?
C26 C21 C22 C23 -2.9(9) . . . . ?
B1 C21 C22 C23 -177.8(6) . . . . ?
C21 C22 C23 C24 0.6(10) . . . . ?
C21 C22 C23 C27 -179.2(6) . . . . ?
C22 C23 C24 C25 1.5(9) . . . . ?
C27 C23 C24 C25 -178.6(6) . . . . ?
C23 C24 C25 C26 -1.4(10) . . . . ?
C23 C24 C25 C28 177.0(6) . . . . ?
C22 C21 C26 C25 3.1(9) . . . . ?
B1 C21 C26 C25 177.9(6) . . . . ?
C24 C25 C26 C21 -1.0(10) . . . . ?
C28 C25 C26 C21 -179.4(7) . . . . ?
C24 C23 C27 F1B 28.2(18) . . . . ?
C22 C23 C27 F1B -151.9(16) . . . . ?
C24 C23 C27 F2A 177.6(12) . . . . ?
C22 C23 C27 F2A -2.5(14) . . . . ?
C24 C23 C27 F3B -101.3(16) . . . . ?
C22 C23 C27 F3B 78.6(16) . . . . ?
C24 C23 C27 F1A 54.5(11) . . . . ?
C22 C23 C27 F1A -125.6(9) . . . . ?
C24 C23 C27 F3A -61.1(12) . . . . ?
C22 C23 C27 F3A 118.7(11) . . . . ?
C24 C23 C27 F2B 145.1(13) . . . . ?
C22 C23 C27 F2B -35.0(15) . . . . ?
C24 C25 C28 F6 139.8(7) . . . . ?
C26 C25 C28 F6 -41.8(10) . . . . ?
C24 C25 C28 F5 18.5(10) . . . . ?
C26 C25 C28 F5 -163.0(7) . . . . ?
C24 C25 C28 F4 -99.9(8) . . . . ?
C26 C25 C28 F4 78.6(9) . . . . ?
C34 C29 C30 C31 4.1(9) . . . . ?
B1 C29 C30 C31 -178.9(6) . . . . ?
C29 C30 C31 C32 -2.1(11) . . . . ?
C29 C30 C31 C35 175.2(6) . . . . ?
C30 C31 C32 C33 -1.9(10) . . . . ?
C35 C31 C32 C33 -179.1(7) . . . . ?
C31 C32 C33 C34 3.7(10) . . . . ?
C31 C32 C33 C36 -175.9(6) . . . . ?
C32 C33 C34 C29 -1.5(10) . . . . ?
C36 C33 C34 C29 178.0(6) . . . . ?
C30 C29 C34 C33 -2.3(9) . . . . ?
B1 C29 C34 C33 -179.1(6) . . . . ?
C32 C31 C35 F8A -115.0(15) . . . . ?
C30 C31 C35 F8A 67.7(16) . . . . ?
C32 C31 C35 F9B -29(2) . . . . ?
C30 C31 C35 F9B 153.8(18) . . . . ?
C32 C31 C35 F7B 109.4(16) . . . . ?
C30 C31 C35 F7B -67.8(18) . . . . ?
C32 C31 C35 F9A 14.6(13) . . . . ?
C30 C31 C35 F9A -162.6(10) . . . . ?
C32 C31 C35 F7A 123.5(11) . . . . ?
C30 C31 C35 F7A -53.7(12) . . . . ?
C32 C31 C35 F8B -138.1(10) . . . . ?
C30 C31 C35 F8B 44.7(12) . . . . ?
C32 C33 C36 F10 -147.2(7) . . . . ?
C34 C33 C36 F10 33.2(9) . . . . ?
C32 C33 C36 F11 -25.9(9) . . . . ?
C34 C33 C36 F11 154.6(6) . . . . ?
C32 C33 C36 F12 92.5(8) . . . . ?
C34 C33 C36 F12 -87.1(8) . . . . ?
C43 C38 C39 C40 0.0(11) . . . . ?
C43 C38 C39 C44 -176.3(6) . . . . ?
C38 C39 C40 C41 1.5(10) . . . . ?
C44 C39 C40 C41 177.7(7) . . . . ?
C39 C40 C41 C42 -1.0(10) . . . . ?
C39 C40 C41 C45 -179.8(6) . . . . ?
C40 C41 C42 C43 -1.1(10) . . . . ?
C45 C41 C42 C43 177.7(6) . . . . ?
C41 C42 C43 C38 2.5(9) . . . . ?
C41 C42 C43 B1 -178.4(6) . . . . ?
C39 C38 C43 C42 -1.9(10) . . . . ?
C39 C38 C43 B1 178.8(6) . . . . ?
C38 C39 C44 F13B 91.8(13) . . . . ?
C40 C39 C44 F13B -84.4(13) . . . . ?
C38 C39 C44 F14A 161.8(10) . . . . ?
C40 C39 C44 F14A -14.4(13) . . . . ?
C38 C39 C44 F15A -50.8(19) . . . . ?
C40 C39 C44 F15A 133.0(18) . . . . ?
C38 C39 C44 F15B -42.2(17) . . . . ?
C40 C39 C44 F15B 141.5(15) . . . . ?
C38 C39 C44 F14B -147.1(8) . . . . ?
C40 C39 C44 F14B 36.7(10) . . . . ?
C38 C39 C44 F13A 56.1(9) . . . . ?
C40 C39 C44 F13A -120.2(8) . . . . ?
C40 C41 C45 F17 -108.9(7) . . . . ?
C42 C41 C45 F17 72.2(9) . . . . ?
C40 C41 C45 F16 132.3(7) . . . . ?
C42 C41 C45 F16 -46.5(8) . . . . ?
C40 C41 C45 F18 11.3(10) . . . . ?
C42 C41 C45 F18 -167.5(6) . . . . ?
C51 C46 C47 C48 0.7(10) . . . . ?
B1 C46 C47 C48 172.5(6) . . . . ?
C46 C47 C48 C49 -0.9(11) . . . . ?
C46 C47 C48 C52 178.5(7) . . . . ?
C47 C48 C49 C50 0.8(10) . . . . ?
C52 C48 C49 C50 -178.6(6) . . . . ?
C48 C49 C50 C51 -0.6(10) . . . . ?
C48 C49 C50 C53 -176.2(6) . . . . ?
C49 C50 C51 C46 0.5(10) . . . . ?
C53 C50 C51 C46 176.0(6) . . . . ?
C47 C46 C51 C50 -0.5(10) . . . . ?
B1 C46 C51 C50 -172.2(6) . . . . ?
C49 C48 C52 F21B -88.7(15) . . . . ?
C47 C48 C52 F21B 91.8(15) . . . . ?
C49 C48 C52 F20A 64.6(11) . . . . ?
C47 C48 C52 F20A -114.8(10) . . . . ?
C49 C48 C52 F19A -156.2(8) . . . . ?
C47 C48 C52 F19A 24.3(11) . . . . ?
C49 C48 C52 F20B 43.4(13) . . . . ?
C47 C48 C52 F20B -136.1(11) . . . . ?
C49 C48 C52 F19B 146.5(8) . . . . ?
C47 C48 C52 F19B -32.9(10) . . . . ?
C49 C48 C52 F21A -50.1(9) . . . . ?
C47 C48 C52 F21A 130.4(7) . . . . ?
C49 C50 C53 F22 86.9(8) . . . . ?
C51 C50 C53 F22 -88.8(8) . . . . ?
C49 C50 C53 F23 -152.7(6) . . . . ?
C51 C50 C53 F23 31.7(9) . . . . ?
C49 C50 C53 F24 -32.8(9) . . . . ?
C51 C50 C53 F24 151.6(6) . . . . ?
C42 C43 B1 C29 135.2(6) . . . . ?
C38 C43 B1 C29 -45.6(7) . . . . ?
C42 C43 B1 C46 20.1(9) . . . . ?
C38 C43 B1 C46 -160.7(6) . . . . ?
C42 C43 B1 C21 -105.0(7) . . . . ?
C38 C43 B1 C21 74.2(7) . . . . ?
C34 C29 B1 C43 -25.2(8) . . . . ?
C30 C29 B1 C43 158.2(5) . . . . ?
C34 C29 B1 C46 96.4(7) . . . . ?
C30 C29 B1 C46 -80.2(6) . . . . ?
C34 C29 B1 C21 -142.1(6) . . . . ?
C30 C29 B1 C21 41.3(8) . . . . ?
C47 C46 B1 C43 40.0(9) . . . . ?
C51 C46 B1 C43 -148.8(6) . . . . ?
C47 C46 B1 C29 -79.6(7) . . . . ?
C51 C46 B1 C29 91.6(7) . . . . ?
C47 C46 B1 C21 160.9(6) . . . . ?
C51 C46 B1 C21 -27.8(9) . . . . ?
C26 C21 B1 C43 -94.7(7) . . . . ?
C22 C21 B1 C43 79.9(7) . . . . ?
C26 C21 B1 C29 25.1(8) . . . . ?
C22 C21 B1 C29 -160.3(6) . . . . ?
C26 C21 B1 C46 140.1(6) . . . . ?
C22 C21 B1 C46 -45.2(8) . . . . ?
C1A C2A O3A C4A -177(2) . . . . ?
C2A O3A C4A C5A -177(3) . . . . ?

_refine_diff_density_max         0.890
_refine_diff_density_min         -1.947
_refine_diff_density_rms         0.108



