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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_x11125
_database_code_depnum_ccdc_archive 'CCDC 1528990'
_audit_update_record             
;
2017-01-22 deposited with the CCDC.
2017-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H11 Cl2 F10 N3 O Re'
_chemical_formula_weight         732.40

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'
N N 0.0061 0.0033 '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'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'

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

_cell_length_a                   12.2754(4)
_cell_length_b                   18.8021(6)
_cell_length_c                   18.9382(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4371.0(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    110
_cell_measurement_reflns_used    9871
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      31.36
_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2776
_exptl_absorpt_coefficient_mu    5.907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5049
_exptl_absorpt_correction_T_max  0.8199
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      110
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-Nonius Kappa Axis X8 Apex2'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            231624
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         37.91
_reflns_number_total             11778
_reflns_number_gt                7996
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       Apex2
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    XS
_computing_structure_refinement  XL
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0285P)²+4.1132P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         11778
_refine_ls_number_parameters     317
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0703
_refine_ls_wR_factor_gt          0.0609
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.006
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.771966(7) 0.786730(5) 0.658621(5) 0.01296(3) Uani 1 1 d . . .
Cl1 Cl 0.88517(5) 0.78617(3) 0.76427(3) 0.01889(11) Uani 1 1 d . . .
Cl2 Cl 0.92906(5) 0.75536(3) 0.59303(3) 0.02043(11) Uani 1 1 d . . .
C1 C 0.7948(2) 0.88374(14) 0.64566(13) 0.0199(5) Uani 1 1 d . . .
O1 O 0.80875(18) 0.94472(10) 0.63811(12) 0.0297(4) Uani 1 1 d . . .
N1 N 0.64501(16) 0.79359(10) 0.74035(10) 0.0142(3) Uani 1 1 d . . .
N2 N 0.72678(16) 0.67108(11) 0.67347(10) 0.0149(4) Uani 1 1 d . . .
N3 N 0.66967(17) 0.77449(11) 0.58290(11) 0.0167(4) Uani 1 1 d . . .
C2 C 0.63401(18) 0.85616(12) 0.78433(12) 0.0138(4) Uani 1 1 d . . .
C3 C 0.6609(2) 0.86164(13) 0.85539(12) 0.0170(4) Uani 1 1 d . . .
C4 C 0.6357(2) 0.92291(14) 0.89356(13) 0.0204(5) Uani 1 1 d . . .
C5 C 0.5827(2) 0.97881(13) 0.86275(14) 0.0208(5) Uani 1 1 d . . .
C6 C 0.5571(2) 0.97501(13) 0.79184(14) 0.0186(4) Uani 1 1 d . . .
C7 C 0.58334(19) 0.91488(12) 0.75374(12) 0.0158(4) Uani 1 1 d . . .
F3 F 0.70865(13) 0.80894(8) 0.89139(8) 0.0214(3) Uani 1 1 d . . .
F4 F 0.66134(15) 0.92607(9) 0.96242(8) 0.0298(4) Uani 1 1 d . . .
F5 F 0.55594(15) 1.03645(8) 0.89999(9) 0.0306(4) Uani 1 1 d . . .
F6 F 0.50522(13) 1.02884(8) 0.76026(9) 0.0261(3) Uani 1 1 d . . .
F7 F 0.55593(12) 0.91205(8) 0.68558(8) 0.0205(3) Uani 1 1 d . . .
C8 C 0.6425(2) 0.72381(12) 0.77929(12) 0.0165(4) Uani 1 1 d . . .
H8A H 0.5792 0.7220 0.8117 0.020 Uiso 1 1 calc R . .
H8B H 0.7099 0.7175 0.8073 0.020 Uiso 1 1 calc R . .
C9 C 0.6335(2) 0.66656(13) 0.72393(13) 0.0188(4) Uani 1 1 d . . .
H9A H 0.6333 0.6193 0.7470 0.023 Uiso 1 1 calc R . .
H9B H 0.5641 0.6721 0.6979 0.023 Uiso 1 1 calc R . .
C10 C 0.8157(2) 0.62343(13) 0.69841(14) 0.0215(5) Uani 1 1 d . . .
H10A H 0.7912 0.5739 0.6962 0.032 Uiso 1 1 calc R . .
H10B H 0.8346 0.6355 0.7472 0.032 Uiso 1 1 calc R . .
H10C H 0.8799 0.6296 0.6682 0.032 Uiso 1 1 calc R . .
C11 C 0.6916(2) 0.64730(13) 0.60226(13) 0.0207(5) Uani 1 1 d . . .
H11A H 0.6511 0.6019 0.6061 0.025 Uiso 1 1 calc R . .
H11B H 0.7562 0.6392 0.5720 0.025 Uiso 1 1 calc R . .
C12 C 0.6193(2) 0.70362(13) 0.56935(14) 0.0211(5) Uani 1 1 d . . .
H12A H 0.6128 0.6954 0.5179 0.025 Uiso 1 1 calc R . .
H12B H 0.5456 0.7016 0.5904 0.025 Uiso 1 1 calc R . .
C13 C 0.6313(2) 0.82689(13) 0.53450(12) 0.0166(4) Uani 1 1 d . . .
C14 C 0.5257(2) 0.85326(13) 0.53851(12) 0.0182(4) Uani 1 1 d . . .
C15 C 0.4874(2) 0.90384(14) 0.49184(14) 0.0218(5) Uani 1 1 d . . .
C16 C 0.5541(2) 0.92774(14) 0.43830(14) 0.0243(5) Uani 1 1 d . . .
C17 C 0.6575(2) 0.90139(15) 0.43170(13) 0.0259(6) Uani 1 1 d . . .
C18 C 0.6962(2) 0.85167(14) 0.47930(13) 0.0212(5) Uani 1 1 d . . .
F14 F 0.45804(12) 0.82843(9) 0.58806(8) 0.0237(3) Uani 1 1 d . . .
F15 F 0.38537(14) 0.92864(9) 0.49822(9) 0.0307(4) Uani 1 1 d . . .
F16 F 0.51646(17) 0.97623(9) 0.39266(9) 0.0371(4) Uani 1 1 d . . .
F17 F 0.72083(16) 0.92332(11) 0.37818(9) 0.0385(5) Uani 1 1 d . . .
F18 F 0.79652(14) 0.82584(10) 0.47019(9) 0.0310(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C1 1.862(3) . ?
Re1 N3 1.920(2) . ?
Re1 N1 2.200(2) . ?
Re1 N2 2.262(2) . ?
Re1 Cl2 2.3685(6) . ?
Re1 Cl1 2.4361(6) . ?
C1 O1 1.168(3) . ?
N1 C2 1.448(3) . ?
N1 C8 1.505(3) . ?
N2 C11 1.485(3) . ?
N2 C10 1.489(3) . ?
N2 C9 1.494(3) . ?
N3 C13 1.426(3) . ?
N3 C12 1.491(3) . ?
C2 C3 1.389(3) . ?
C2 C7 1.393(3) . ?
C3 F3 1.338(3) . ?
C3 C4 1.395(3) . ?
C4 F4 1.343(3) . ?
C4 C5 1.367(4) . ?
C5 F5 1.334(3) . ?
C5 C6 1.381(4) . ?
C6 F6 1.337(3) . ?
C6 C7 1.379(3) . ?
C7 F7 1.335(3) . ?
C8 C9 1.507(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.515(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.391(3) . ?
C13 C18 1.394(4) . ?
C14 F14 1.337(3) . ?
C14 C15 1.381(3) . ?
C15 F15 1.342(3) . ?
C15 C16 1.378(4) . ?
C16 F16 1.339(3) . ?
C16 C17 1.368(4) . ?
C17 F17 1.342(3) . ?
C17 C18 1.383(4) . ?
C18 F18 1.335(3) . ?

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 N3 96.74(10) . . ?
C1 Re1 N1 98.15(9) . . ?
N3 Re1 N1 93.97(8) . . ?
C1 Re1 N2 174.44(9) . . ?
N3 Re1 N2 79.47(8) . . ?
N1 Re1 N2 78.18(7) . . ?
C1 Re1 Cl2 93.00(8) . . ?
N3 Re1 Cl2 96.37(6) . . ?
N1 Re1 Cl2 163.79(5) . . ?
N2 Re1 Cl2 91.46(5) . . ?
C1 Re1 Cl1 91.53(8) . . ?
N3 Re1 Cl1 170.40(6) . . ?
N1 Re1 Cl1 80.01(6) . . ?
N2 Re1 Cl1 91.93(5) . . ?
Cl2 Re1 Cl1 88.01(2) . . ?
O1 C1 Re1 179.4(2) . . ?
C2 N1 C8 115.12(18) . . ?
C2 N1 Re1 121.23(14) . . ?
C8 N1 Re1 107.95(14) . . ?
C11 N2 C10 108.67(19) . . ?
C11 N2 C9 109.93(19) . . ?
C10 N2 C9 108.94(19) . . ?
C11 N2 Re1 104.36(14) . . ?
C10 N2 Re1 115.99(15) . . ?
C9 N2 Re1 108.80(14) . . ?
C13 N3 C12 111.73(19) . . ?
C13 N3 Re1 127.82(16) . . ?
C12 N3 Re1 120.44(16) . . ?
C3 C2 C7 116.7(2) . . ?
C3 C2 N1 126.5(2) . . ?
C7 C2 N1 116.5(2) . . ?
F3 C3 C2 122.9(2) . . ?
F3 C3 C4 116.4(2) . . ?
C2 C3 C4 120.7(2) . . ?
F4 C4 C5 119.5(2) . . ?
F4 C4 C3 119.2(2) . . ?
C5 C4 C3 121.3(2) . . ?
F5 C5 C4 121.1(2) . . ?
F5 C5 C6 120.0(2) . . ?
C4 C5 C6 118.9(2) . . ?
F6 C6 C7 119.8(2) . . ?
F6 C6 C5 120.3(2) . . ?
C7 C6 C5 119.9(2) . . ?
F7 C7 C6 118.7(2) . . ?
F7 C7 C2 118.9(2) . . ?
C6 C7 C2 122.4(2) . . ?
N1 C8 C9 106.46(19) . . ?
N1 C8 H8A 110.4 . . ?
C9 C8 H8A 110.4 . . ?
N1 C8 H8B 110.4 . . ?
C9 C8 H8B 110.4 . . ?
H8A C8 H8B 108.6 . . ?
N2 C9 C8 110.39(19) . . ?
N2 C9 H9A 109.6 . . ?
C8 C9 H9A 109.6 . . ?
N2 C9 H9B 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C12 109.5(2) . . ?
N2 C11 H11A 109.8 . . ?
C12 C11 H11A 109.8 . . ?
N2 C11 H11B 109.8 . . ?
C12 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
N3 C12 C11 108.1(2) . . ?
N3 C12 H12A 110.1 . . ?
C11 C12 H12A 110.1 . . ?
N3 C12 H12B 110.1 . . ?
C11 C12 H12B 110.1 . . ?
H12A C12 H12B 108.4 . . ?
C14 C13 C18 117.0(2) . . ?
C14 C13 N3 121.3(2) . . ?
C18 C13 N3 121.6(2) . . ?
F14 C14 C15 118.6(2) . . ?
F14 C14 C13 119.5(2) . . ?
C15 C14 C13 121.9(2) . . ?
F15 C15 C16 120.5(2) . . ?
F15 C15 C14 119.9(2) . . ?
C16 C15 C14 119.6(2) . . ?
F16 C16 C17 120.5(3) . . ?
F16 C16 C15 119.5(3) . . ?
C17 C16 C15 120.0(2) . . ?
F17 C17 C16 119.7(2) . . ?
F17 C17 C18 120.0(3) . . ?
C16 C17 C18 120.3(2) . . ?
F18 C18 C17 118.6(2) . . ?
F18 C18 C13 120.1(2) . . ?
C17 C18 C13 121.2(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
N3 Re1 C1 O1 119(30) . . . . ?
N1 Re1 C1 O1 24(30) . . . . ?
N2 Re1 C1 O1 72(30) . . . . ?
Cl2 Re1 C1 O1 -144(30) . . . . ?
Cl1 Re1 C1 O1 -56(30) . . . . ?
C1 Re1 N1 C2 -22.89(19) . . . . ?
N3 Re1 N1 C2 -120.28(17) . . . . ?
N2 Re1 N1 C2 161.35(18) . . . . ?
Cl2 Re1 N1 C2 110.2(2) . . . . ?
Cl1 Re1 N1 C2 67.24(16) . . . . ?
C1 Re1 N1 C8 -158.79(16) . . . . ?
N3 Re1 N1 C8 103.81(15) . . . . ?
N2 Re1 N1 C8 25.45(14) . . . . ?
Cl2 Re1 N1 C8 -25.8(3) . . . . ?
Cl1 Re1 N1 C8 -68.67(14) . . . . ?
C1 Re1 N2 C11 72.8(10) . . . . ?
N3 Re1 N2 C11 25.55(15) . . . . ?
N1 Re1 N2 C11 121.91(15) . . . . ?
Cl2 Re1 N2 C11 -70.66(14) . . . . ?
Cl1 Re1 N2 C11 -158.72(14) . . . . ?
C1 Re1 N2 C10 -167.7(9) . . . . ?
N3 Re1 N2 C10 145.05(18) . . . . ?
N1 Re1 N2 C10 -118.59(17) . . . . ?
Cl2 Re1 N2 C10 48.84(16) . . . . ?
Cl1 Re1 N2 C10 -39.22(16) . . . . ?
C1 Re1 N2 C9 -44.5(10) . . . . ?
N3 Re1 N2 C9 -91.76(16) . . . . ?
N1 Re1 N2 C9 4.60(15) . . . . ?
Cl2 Re1 N2 C9 172.03(14) . . . . ?
Cl1 Re1 N2 C9 83.98(14) . . . . ?
C1 Re1 N3 C13 1.2(2) . . . . ?
N1 Re1 N3 C13 99.9(2) . . . . ?
N2 Re1 N3 C13 177.1(2) . . . . ?
Cl2 Re1 N3 C13 -92.6(2) . . . . ?
Cl1 Re1 N3 C13 150.6(3) . . . . ?
C1 Re1 N3 C12 -178.32(19) . . . . ?
N1 Re1 N3 C12 -79.61(19) . . . . ?
N2 Re1 N3 C12 -2.43(18) . . . . ?
Cl2 Re1 N3 C12 87.88(18) . . . . ?
Cl1 Re1 N3 C12 -28.9(5) . . . . ?
C8 N1 C2 C3 25.3(3) . . . . ?
Re1 N1 C2 C3 -107.7(2) . . . . ?
C8 N1 C2 C7 -149.1(2) . . . . ?
Re1 N1 C2 C7 77.8(2) . . . . ?
C7 C2 C3 F3 179.2(2) . . . . ?
N1 C2 C3 F3 4.7(4) . . . . ?
C7 C2 C3 C4 1.2(4) . . . . ?
N1 C2 C3 C4 -173.2(2) . . . . ?
F3 C3 C4 F4 0.9(4) . . . . ?
C2 C3 C4 F4 179.0(2) . . . . ?
F3 C3 C4 C5 -177.2(2) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
F4 C4 C5 F5 -0.1(4) . . . . ?
C3 C4 C5 F5 178.0(2) . . . . ?
F4 C4 C5 C6 179.7(2) . . . . ?
C3 C4 C5 C6 -2.1(4) . . . . ?
F5 C5 C6 F6 -0.2(4) . . . . ?
C4 C5 C6 F6 179.9(2) . . . . ?
F5 C5 C6 C7 -179.0(2) . . . . ?
C4 C5 C6 C7 1.2(4) . . . . ?
F6 C6 C7 F7 0.1(3) . . . . ?
C5 C6 C7 F7 178.8(2) . . . . ?
F6 C6 C7 C2 -177.7(2) . . . . ?
C5 C6 C7 C2 1.0(4) . . . . ?
C3 C2 C7 F7 -180.0(2) . . . . ?
N1 C2 C7 F7 -4.9(3) . . . . ?
C3 C2 C7 C6 -2.2(3) . . . . ?
N1 C2 C7 C6 172.9(2) . . . . ?
C2 N1 C8 C9 169.50(19) . . . . ?
Re1 N1 C8 C9 -51.6(2) . . . . ?
C11 N2 C9 C8 -148.3(2) . . . . ?
C10 N2 C9 C8 92.7(2) . . . . ?
Re1 N2 C9 C8 -34.6(2) . . . . ?
N1 C8 C9 N2 57.9(2) . . . . ?
C10 N2 C11 C12 -167.9(2) . . . . ?
C9 N2 C11 C12 73.0(3) . . . . ?
Re1 N2 C11 C12 -43.5(2) . . . . ?
C13 N3 C12 C11 159.2(2) . . . . ?
Re1 N3 C12 C11 -21.2(3) . . . . ?
N2 C11 C12 N3 43.5(3) . . . . ?
C12 N3 C13 C14 71.6(3) . . . . ?
Re1 N3 C13 C14 -108.0(2) . . . . ?
C12 N3 C13 C18 -105.6(3) . . . . ?
Re1 N3 C13 C18 74.9(3) . . . . ?
C18 C13 C14 F14 176.4(2) . . . . ?
N3 C13 C14 F14 -0.9(3) . . . . ?
C18 C13 C14 C15 -2.5(4) . . . . ?
N3 C13 C14 C15 -179.8(2) . . . . ?
F14 C14 C15 F15 2.1(3) . . . . ?
C13 C14 C15 F15 -179.0(2) . . . . ?
F14 C14 C15 C16 -177.0(2) . . . . ?
C13 C14 C15 C16 1.9(4) . . . . ?
F15 C15 C16 F16 0.2(4) . . . . ?
C14 C15 C16 F16 179.3(2) . . . . ?
F15 C15 C16 C17 -179.1(2) . . . . ?
C14 C15 C16 C17 -0.1(4) . . . . ?
F16 C16 C17 F17 -1.3(4) . . . . ?
C15 C16 C17 F17 178.0(2) . . . . ?
F16 C16 C17 C18 179.5(2) . . . . ?
C15 C16 C17 C18 -1.1(4) . . . . ?
F17 C17 C18 F18 -0.8(4) . . . . ?
C16 C17 C18 F18 178.4(2) . . . . ?
F17 C17 C18 C13 -178.7(2) . . . . ?
C16 C17 C18 C13 0.5(4) . . . . ?
C14 C13 C18 F18 -176.5(2) . . . . ?
N3 C13 C18 F18 0.7(4) . . . . ?
C14 C13 C18 C17 1.3(4) . . . . ?
N3 C13 C18 C17 178.6(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        37.91
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         3.349
_refine_diff_density_min         -3.039
_refine_diff_density_rms         0.198
####################################################################### 
# 
# 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_x12044
_database_code_depnum_ccdc_archive 'CCDC 1528991'
_audit_update_record             
;
2017-01-22 deposited with the CCDC.
2017-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H31 B Cl2 F34 N5 O Re'
_chemical_formula_weight         1691.76

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'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 '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'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   9.777(2)
_cell_length_b                   16.855(4)
_cell_length_c                   36.649(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.471(9)
_cell_angle_gamma                90.00
_cell_volume                     6021(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    110
_cell_measurement_reflns_used    9952
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      27.13
_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3296
_exptl_absorpt_coefficient_mu    2.259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4721
_exptl_absorpt_correction_T_max  0.8295
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      110
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-Nonius Kappa Axis X8 Apex2'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            97273
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0700
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         31.64
_reflns_number_total             19314
_reflns_number_gt                12987
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       Apex2
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    XS
_computing_structure_refinement  XL
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0524P)²+8.3576P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         19314
_refine_ls_number_parameters     895
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1242
_refine_ls_wR_factor_gt          0.1101
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.707117(15) 0.687237(10) 0.121710(4) 0.02466(5) Uani 1 1 d . . .
C1 C 0.8564(4) 0.7559(2) 0.12944(11) 0.0295(9) Uani 1 1 d . . .
O1 O 0.9523(3) 0.79695(18) 0.13389(9) 0.0401(8) Uani 1 1 d . . .
N1 N 0.7563(3) 0.6532(2) 0.07413(9) 0.0265(7) Uani 1 1 d . . .
N2 N 0.5479(3) 0.5947(2) 0.11019(9) 0.0269(7) Uani 1 1 d . . .
N3 N 0.7790(3) 0.6064(2) 0.15512(10) 0.0327(8) Uani 1 1 d . . .
N4 N 0.5846(3) 0.7764(2) 0.09170(9) 0.0251(7) Uani 1 1 d . . .
N5 N 0.5937(4) 0.7360(2) 0.16330(10) 0.0393(9) Uani 1 1 d . . .
C2 C 0.8576(4) 0.6887(2) 0.05427(11) 0.0256(8) Uani 1 1 d . . .
C3 C 0.9970(4) 0.6826(3) 0.06557(12) 0.0314(9) Uani 1 1 d . . .
C4 C 1.0947(4) 0.7223(3) 0.04817(12) 0.0309(9) Uani 1 1 d . . .
C5 C 1.0589(4) 0.7692(2) 0.01821(11) 0.0260(8) Uani 1 1 d . . .
C6 C 0.9230(4) 0.7757(2) 0.00577(10) 0.0258(8) Uani 1 1 d . . .
C7 C 0.8250(4) 0.7352(2) 0.02372(10) 0.0242(8) Uani 1 1 d . . .
F3 F 1.0373(2) 0.63852(17) 0.09488(7) 0.0423(7) Uani 1 1 d . . .
F4 F 1.2288(2) 0.71638(18) 0.06011(8) 0.0467(7) Uani 1 1 d . . .
F5 F 1.1542(2) 0.80975(14) 0.00153(7) 0.0339(6) Uani 1 1 d . . .
F6 F 0.8869(2) 0.82250(15) -0.02269(6) 0.0335(6) Uani 1 1 d . . .
F7 F 0.6924(2) 0.74475(15) 0.01157(6) 0.0334(6) Uani 1 1 d . . .
C8 C 0.6741(4) 0.5908(3) 0.05446(12) 0.0325(9) Uani 1 1 d . . .
H8A H 0.7208 0.5390 0.0579 0.039 Uiso 1 1 calc R . .
H8B H 0.6644 0.6030 0.0280 0.039 Uiso 1 1 calc R . .
C9 C 0.5335(4) 0.5871(3) 0.06931(11) 0.0340(10) Uani 1 1 d . . .
H9A H 0.4751 0.6305 0.0586 0.041 Uiso 1 1 calc R . .
H9B H 0.4888 0.5360 0.0624 0.041 Uiso 1 1 calc R . .
C10 C 0.4103(4) 0.6109(3) 0.12296(13) 0.0402(11) Uani 1 1 d . . .
H10A H 0.3468 0.5687 0.1144 0.060 Uiso 1 1 calc R . .
H10B H 0.3766 0.6620 0.1132 0.060 Uiso 1 1 calc R . .
H10C H 0.4167 0.6127 0.1498 0.060 Uiso 1 1 calc R . .
C11 C 0.6049(5) 0.5194(3) 0.12699(14) 0.0418(11) Uani 1 1 d . . .
H11A H 0.6652 0.4932 0.1102 0.050 Uiso 1 1 calc R . .
H11B H 0.5294 0.4826 0.1317 0.050 Uiso 1 1 calc R . .
C12 C 0.6861(5) 0.5404(3) 0.16263(13) 0.0390(11) Uani 1 1 d . . .
H12A H 0.6232 0.5566 0.1812 0.047 Uiso 1 1 calc R . .
H12B H 0.7397 0.4939 0.1721 0.047 Uiso 1 1 calc R . .
C13 C 0.9147(4) 0.5987(2) 0.17168(11) 0.0266(8) Uani 1 1 d . . .
C14 C 0.9716(4) 0.6497(3) 0.19795(11) 0.0308(9) Uani 1 1 d . . .
C15 C 1.1067(5) 0.6418(3) 0.21233(12) 0.0395(11) Uani 1 1 d . . .
C16 C 1.1863(4) 0.5808(3) 0.20084(12) 0.0420(12) Uani 1 1 d . . .
C17 C 1.1330(5) 0.5285(3) 0.17488(12) 0.0401(11) Uani 1 1 d . . .
C18 C 0.9977(5) 0.5381(3) 0.16064(11) 0.0333(10) Uani 1 1 d . . .
F14 F 0.8975(3) 0.70986(16) 0.21007(7) 0.0426(7) Uani 1 1 d . . .
F15 F 1.1577(3) 0.6920(2) 0.23813(9) 0.0629(9) Uani 1 1 d . . .
F16 F 1.3161(3) 0.5737(2) 0.21510(8) 0.0645(10) Uani 1 1 d . . .
F17 F 1.2100(3) 0.46943(19) 0.16365(8) 0.0573(8) Uani 1 1 d . . .
F18 F 0.9497(3) 0.48692(16) 0.13512(7) 0.0461(7) Uani 1 1 d . . .
C19 C 0.5239(4) 0.8166(3) 0.07155(12) 0.0285(9) Uani 1 1 d . . .
C20 C 0.4507(4) 0.8691(3) 0.04534(13) 0.0358(10) Uani 1 1 d . . .
H20A H 0.4648 0.9243 0.0532 0.054 Uiso 1 1 calc R . .
H20B H 0.3525 0.8566 0.0440 0.054 Uiso 1 1 calc R . .
H20C H 0.4854 0.8618 0.0212 0.054 Uiso 1 1 calc R . .
C21 C 0.5479(5) 0.7624(3) 0.18803(13) 0.0389(11) Uani 1 1 d . . .
C22 C 0.4672(10) 0.7964(4) 0.21509(19) 0.104(3) Uani 1 1 d . . .
H22A H 0.5276 0.8239 0.2336 0.156 Uiso 1 1 calc R . .
H22B H 0.4174 0.7542 0.2268 0.156 Uiso 1 1 calc R . .
H22C H 0.4015 0.8342 0.2034 0.156 Uiso 1 1 calc R . .
B1 B 0.9522(4) 0.2167(3) 0.13141(12) 0.0219(8) Uani 1 1 d . . .
C23 C 0.9383(4) 0.2788(2) 0.09730(10) 0.0227(8) Uani 1 1 d . . .
C24 C 0.8138(4) 0.2894(2) 0.07628(10) 0.0239(8) Uani 1 1 d . . .
H24 H 0.7396 0.2549 0.0803 0.029 Uiso 1 1 calc R . .
C25 C 0.7937(4) 0.3483(3) 0.04977(11) 0.0274(8) Uani 1 1 d . . .
C26 C 0.8990(4) 0.3984(2) 0.04202(11) 0.0292(9) Uani 1 1 d . . .
H26 H 0.8865 0.4378 0.0235 0.035 Uiso 1 1 calc R . .
C27 C 1.0247(4) 0.3891(2) 0.06230(11) 0.0266(8) Uani 1 1 d . . .
C28 C 1.0429(4) 0.3321(2) 0.08954(10) 0.0234(8) Uani 1 1 d . . .
H28 H 1.1289 0.3289 0.1034 0.028 Uiso 1 1 calc R . .
C29 C 0.6539(5) 0.3571(3) 0.03028(12) 0.0342(10) Uani 1 1 d . . .
F29A F 0.6105(3) 0.29250(17) 0.01262(9) 0.0519(8) Uani 1 1 d . . .
F29B F 0.5589(3) 0.3750(2) 0.05314(8) 0.0676(10) Uani 1 1 d . . .
F29C F 0.6475(3) 0.4160(2) 0.00586(9) 0.0685(10) Uani 1 1 d . . .
C30 C 1.1414(5) 0.4408(3) 0.05423(12) 0.0360(10) Uani 1 1 d . . .
F30A F 1.1035(4) 0.5148(2) 0.04534(13) 0.0937(14) Uani 1 1 d . . .
F30B F 1.2347(4) 0.4497(3) 0.08099(10) 0.0985(16) Uani 1 1 d . . .
F30C F 1.2028(4) 0.4185(2) 0.02603(12) 0.114(2) Uani 1 1 d . . .
C31 C 1.1093(4) 0.1846(2) 0.14142(10) 0.0230(7) Uani 1 1 d . . .
C32 C 1.1545(4) 0.1557(2) 0.17585(11) 0.0267(8) Uani 1 1 d . . .
H32 H 1.0961 0.1602 0.1953 0.032 Uiso 1 1 calc R . .
C33 C 1.2828(4) 0.1204(2) 0.18271(11) 0.0291(9) Uani 1 1 d . . .
C34 C 1.3703(4) 0.1130(3) 0.15537(11) 0.0291(9) Uani 1 1 d . . .
H34 H 1.4585 0.0898 0.1602 0.035 Uiso 1 1 calc R . .
C35 C 1.3279(4) 0.1398(2) 0.12061(11) 0.0263(8) Uani 1 1 d . . .
C36 C 1.1992(4) 0.1747(2) 0.11387(11) 0.0249(8) Uani 1 1 d . . .
H36 H 1.1715 0.1922 0.0898 0.030 Uiso 1 1 calc R . .
C37 C 1.3259(5) 0.0891(3) 0.22010(13) 0.0424(12) Uani 1 1 d . . .
F37A F 1.2478(5) 0.1056(3) 0.24492(8) 0.127(2) Uani 1 1 d . . .
F37B F 1.3348(5) 0.0105(2) 0.22022(9) 0.0853(12) Uani 1 1 d . . .
F37C F 1.4529(4) 0.1092(3) 0.23106(11) 0.1080(17) Uani 1 1 d . . .
C38 C 1.4206(4) 0.1303(3) 0.09036(13) 0.0382(11) Uani 1 1 d . . .
F38A F 1.5448(3) 0.1568(2) 0.09875(9) 0.0647(9) Uani 1 1 d . . .
F38B F 1.4439(5) 0.0540(3) 0.08355(13) 0.1107(18) Uani 1 1 d . . .
F38C F 1.3760(4) 0.1598(4) 0.06002(9) 0.143(3) Uani 1 1 d . . .
C39 C 0.8859(4) 0.2653(2) 0.16443(10) 0.0221(8) Uani 1 1 d . . .
C40 C 0.9643(4) 0.3072(2) 0.19177(10) 0.0242(8) Uani 1 1 d . . .
H40 H 1.0615 0.3035 0.1929 0.029 Uiso 1 1 calc R . .
C41 C 0.9037(4) 0.3539(2) 0.21723(10) 0.0269(8) Uani 1 1 d . . .
C42 C 0.7624(4) 0.3629(2) 0.21566(11) 0.0269(8) Uani 1 1 d . . .
H42 H 0.7211 0.3953 0.2329 0.032 Uiso 1 1 calc R . .
C43 C 0.6833(4) 0.3239(2) 0.18861(11) 0.0241(8) Uani 1 1 d . . .
C44 C 0.7437(4) 0.2745(2) 0.16396(10) 0.0252(8) Uani 1 1 d . . .
H44 H 0.6864 0.2462 0.1463 0.030 Uiso 1 1 calc R . .
C45 C 0.9896(5) 0.3951(3) 0.24722(12) 0.0348(10) Uani 1 1 d . . .
F45A F 1.1222(3) 0.3821(2) 0.24544(8) 0.0655(10) Uani 1 1 d . . .
F45B F 0.9721(3) 0.47377(18) 0.24625(8) 0.0554(8) Uani 1 1 d . . .
F45C F 0.9570(3) 0.37283(18) 0.28023(7) 0.0516(8) Uani 1 1 d . . .
C46 C 0.5301(4) 0.3334(3) 0.18522(12) 0.0316(9) Uani 1 1 d . . .
F46A F 0.4784(3) 0.33795(18) 0.15045(8) 0.0471(7) Uani 1 1 d . . .
F46B F 0.4898(3) 0.39861(16) 0.20210(8) 0.0495(7) Uani 1 1 d . . .
F46C F 0.4662(3) 0.27240(17) 0.20002(8) 0.0469(7) Uani 1 1 d . . .
C47 C 0.8679(3) 0.1338(2) 0.12195(10) 0.0219(8) Uani 1 1 d . . .
C48 C 0.8172(4) 0.0881(2) 0.14934(10) 0.0221(8) Uani 1 1 d . . .
H48 H 0.8221 0.1084 0.1736 0.027 Uiso 1 1 calc R . .
C49 C 0.7601(4) 0.0140(2) 0.14269(11) 0.0230(8) Uani 1 1 d . . .
C50 C 0.7510(4) -0.0177(2) 0.10753(11) 0.0235(8) Uani 1 1 d . . .
H50 H 0.7126 -0.0688 0.1029 0.028 Uiso 1 1 calc R . .
C51 C 0.7991(4) 0.0268(2) 0.07953(10) 0.0240(8) Uani 1 1 d . . .
C52 C 0.8568(4) 0.1012(2) 0.08667(11) 0.0238(8) Uani 1 1 d . . .
H52 H 0.8896 0.1307 0.0671 0.029 Uiso 1 1 calc R . .
C53 C 0.7075(4) -0.0345(3) 0.17291(11) 0.0293(9) Uani 1 1 d . . .
F53A F 0.7745(3) -0.10176(16) 0.17884(7) 0.0466(7) Uani 1 1 d . . .
F53B F 0.7105(4) 0.00323(17) 0.20480(8) 0.0604(9) Uani 1 1 d . . .
F53C F 0.5756(3) -0.0559(2) 0.16514(9) 0.0603(9) Uani 1 1 d . . .
C54 C 0.7812(4) -0.0028(3) 0.04115(12) 0.0319(9) Uani 1 1 d . . .
F54A F 0.6646(3) 0.02410(17) 0.02328(7) 0.0476(7) Uani 1 1 d . . .
F54B F 0.7719(3) -0.08225(15) 0.03925(7) 0.0401(6) Uani 1 1 d . . .
F54C F 0.8818(3) 0.01877(17) 0.02059(7) 0.0501(8) Uani 1 1 d . . .
C1X C 0.1462(6) 0.9431(4) 0.1212(2) 0.079(2) Uani 1 1 d . . .
H1X1 H 0.0600 0.9246 0.1309 0.095 Uiso 1 1 calc R . .
H1X2 H 0.1681 0.9963 0.1316 0.095 Uiso 1 1 calc R . .
Cl1X Cl 0.12453(16) 0.94941(12) 0.07401(6) 0.0870(6) Uani 1 1 d . . .
Cl2X Cl 0.2811(2) 0.8762(2) 0.13455(6) 0.1392(11) 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 1.867(4) . ?
Re1 N3 1.928(3) . ?
Re1 N1 1.932(3) . ?
Re1 N5 2.120(4) . ?
Re1 N4 2.167(3) . ?
Re1 N2 2.220(3) . ?
C1 O1 1.166(5) . ?
N1 C2 1.408(5) . ?
N1 C8 1.476(5) . ?
N2 C10 1.484(5) . ?
N2 C11 1.499(6) . ?
N2 C9 1.499(5) . ?
N3 C13 1.421(5) . ?
N3 C12 1.475(5) . ?
N4 C19 1.136(5) . ?
N5 C21 1.133(5) . ?
C2 C7 1.384(6) . ?
C2 C3 1.397(6) . ?
C3 F3 1.340(5) . ?
C3 C4 1.364(6) . ?
C4 F4 1.354(4) . ?
C4 C5 1.375(6) . ?
C5 F5 1.341(4) . ?
C5 C6 1.375(5) . ?
C6 F6 1.333(4) . ?
C6 C7 1.384(5) . ?
C7 F7 1.348(4) . ?
C8 C9 1.519(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.516(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.376(6) . ?
C13 C18 1.384(6) . ?
C14 F14 1.342(5) . ?
C14 C15 1.390(6) . ?
C15 F15 1.336(5) . ?
C15 C16 1.375(7) . ?
C16 F16 1.339(5) . ?
C16 C17 1.370(7) . ?
C17 F17 1.333(5) . ?
C17 C18 1.393(6) . ?
C18 F18 1.331(5) . ?
C19 C20 1.452(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.433(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
B1 C23 1.628(6) . ?
B1 C39 1.637(6) . ?
B1 C31 1.642(6) . ?
B1 C47 1.645(6) . ?
C23 C24 1.400(5) . ?
C23 C28 1.407(5) . ?
C24 C25 1.392(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.378(6) . ?
C25 C29 1.500(6) . ?
C26 C27 1.394(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(5) . ?
C27 C30 1.484(6) . ?
C28 H28 0.9500 . ?
C29 F29A 1.319(5) . ?
C29 F29B 1.333(5) . ?
C29 F29C 1.335(5) . ?
C30 F30C 1.292(5) . ?
C30 F30B 1.295(6) . ?
C30 F30A 1.334(6) . ?
C31 C32 1.392(5) . ?
C31 C36 1.399(5) . ?
C32 C33 1.393(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.373(6) . ?
C33 C37 1.498(6) . ?
C34 C35 1.384(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.394(5) . ?
C35 C38 1.494(6) . ?
C36 H36 0.9500 . ?
C37 F37A 1.263(6) . ?
C37 F37C 1.320(6) . ?
C37 F37B 1.327(6) . ?
C38 F38C 1.264(6) . ?
C38 F38A 1.309(5) . ?
C38 F38B 1.333(6) . ?
C39 C44 1.398(5) . ?
C39 C40 1.404(5) . ?
C40 C41 1.388(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.386(6) . ?
C41 C45 1.501(6) . ?
C42 C43 1.376(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.393(5) . ?
C43 C46 1.502(6) . ?
C44 H44 0.9500 . ?
C45 F45A 1.322(5) . ?
C45 F45C 1.329(5) . ?
C45 F45B 1.336(5) . ?
C46 F46B 1.336(5) . ?
C46 F46A 1.336(5) . ?
C46 F46C 1.339(5) . ?
C47 C48 1.387(5) . ?
C47 C52 1.401(5) . ?
C48 C49 1.381(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.392(5) . ?
C49 C53 1.500(5) . ?
C50 C51 1.383(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.391(5) . ?
C51 C54 1.490(6) . ?
C52 H52 0.9500 . ?
C53 F53A 1.319(5) . ?
C53 F53B 1.329(5) . ?
C53 F53C 1.348(5) . ?
C54 F54C 1.335(5) . ?
C54 F54B 1.343(5) . ?
C54 F54A 1.349(5) . ?
C1X Cl1X 1.730(8) . ?
C1X Cl2X 1.775(8) . ?
C1X H1X1 0.9900 . ?
C1X H1X2 0.9900 . ?

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 N3 95.74(16) . . ?
C1 Re1 N1 94.26(16) . . ?
N3 Re1 N1 105.04(15) . . ?
C1 Re1 N5 95.58(17) . . ?
N3 Re1 N5 90.15(16) . . ?
N1 Re1 N5 160.96(15) . . ?
C1 Re1 N4 92.40(15) . . ?
N3 Re1 N4 166.44(14) . . ?
N1 Re1 N4 85.09(13) . . ?
N5 Re1 N4 78.26(14) . . ?
C1 Re1 N2 172.91(16) . . ?
N3 Re1 N2 80.77(13) . . ?
N1 Re1 N2 80.79(13) . . ?
N5 Re1 N2 90.62(14) . . ?
N4 Re1 N2 92.22(13) . . ?
O1 C1 Re1 177.9(4) . . ?
C2 N1 C8 115.3(3) . . ?
C2 N1 Re1 125.1(3) . . ?
C8 N1 Re1 119.2(2) . . ?
C10 N2 C11 110.1(3) . . ?
C10 N2 C9 108.3(3) . . ?
C11 N2 C9 109.9(3) . . ?
C10 N2 Re1 116.8(3) . . ?
C11 N2 Re1 106.5(2) . . ?
C9 N2 Re1 105.1(2) . . ?
C13 N3 C12 114.8(3) . . ?
C13 N3 Re1 128.1(3) . . ?
C12 N3 Re1 116.9(3) . . ?
C19 N4 Re1 169.9(3) . . ?
C21 N5 Re1 171.6(4) . . ?
C7 C2 C3 116.1(3) . . ?
C7 C2 N1 122.1(3) . . ?
C3 C2 N1 121.7(4) . . ?
F3 C3 C4 118.3(4) . . ?
F3 C3 C2 119.8(4) . . ?
C4 C3 C2 121.8(4) . . ?
F4 C4 C3 120.6(4) . . ?
F4 C4 C5 118.7(4) . . ?
C3 C4 C5 120.8(4) . . ?
F5 C5 C4 121.0(3) . . ?
F5 C5 C6 119.7(4) . . ?
C4 C5 C6 119.3(4) . . ?
F6 C6 C5 119.8(4) . . ?
F6 C6 C7 120.8(3) . . ?
C5 C6 C7 119.3(4) . . ?
F7 C7 C2 119.4(3) . . ?
F7 C7 C6 117.9(3) . . ?
C2 C7 C6 122.7(3) . . ?
N1 C8 C9 109.2(3) . . ?
N1 C8 H8A 109.8 . . ?
C9 C8 H8A 109.8 . . ?
N1 C8 H8B 109.8 . . ?
C9 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?
N2 C9 C8 109.7(3) . . ?
N2 C9 H9A 109.7 . . ?
C8 C9 H9A 109.7 . . ?
N2 C9 H9B 109.7 . . ?
C8 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C12 108.0(4) . . ?
N2 C11 H11A 110.1 . . ?
C12 C11 H11A 110.1 . . ?
N2 C11 H11B 110.1 . . ?
C12 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
N3 C12 C11 107.7(4) . . ?
N3 C12 H12A 110.2 . . ?
C11 C12 H12A 110.2 . . ?
N3 C12 H12B 110.2 . . ?
C11 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
C14 C13 C18 116.8(4) . . ?
C14 C13 N3 123.7(4) . . ?
C18 C13 N3 119.5(4) . . ?
F14 C14 C13 120.3(4) . . ?
F14 C14 C15 117.9(4) . . ?
C13 C14 C15 121.8(4) . . ?
F15 C15 C16 120.1(4) . . ?
F15 C15 C14 119.9(4) . . ?
C16 C15 C14 120.0(4) . . ?
F16 C16 C17 120.7(5) . . ?
F16 C16 C15 119.3(4) . . ?
C17 C16 C15 120.0(4) . . ?
F17 C17 C16 120.1(4) . . ?
F17 C17 C18 121.0(5) . . ?
C16 C17 C18 119.0(4) . . ?
F18 C18 C13 120.0(4) . . ?
F18 C18 C17 117.4(4) . . ?
C13 C18 C17 122.5(4) . . ?
N4 C19 C20 178.0(5) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 C21 C22 169.6(6) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 B1 C39 103.4(3) . . ?
C23 B1 C31 113.8(3) . . ?
C39 B1 C31 114.6(3) . . ?
C23 B1 C47 111.9(3) . . ?
C39 B1 C47 111.1(3) . . ?
C31 B1 C47 102.3(3) . . ?
C24 C23 C28 114.9(4) . . ?
C24 C23 B1 121.5(3) . . ?
C28 C23 B1 123.2(3) . . ?
C25 C24 C23 123.0(4) . . ?
C25 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
C26 C25 C24 120.9(4) . . ?
C26 C25 C29 120.6(4) . . ?
C24 C25 C29 118.5(4) . . ?
C25 C26 C27 117.6(4) . . ?
C25 C26 H26 121.2 . . ?
C27 C26 H26 121.2 . . ?
C28 C27 C26 121.3(4) . . ?
C28 C27 C30 119.6(4) . . ?
C26 C27 C30 119.1(4) . . ?
C27 C28 C23 122.2(4) . . ?
C27 C28 H28 118.9 . . ?
C23 C28 H28 118.9 . . ?
F29A C29 F29B 106.4(4) . . ?
F29A C29 F29C 106.8(4) . . ?
F29B C29 F29C 104.7(4) . . ?
F29A C29 C25 113.5(4) . . ?
F29B C29 C25 112.1(3) . . ?
F29C C29 C25 112.7(4) . . ?
F30C C30 F30B 107.2(5) . . ?
F30C C30 F30A 102.4(4) . . ?
F30B C30 F30A 104.0(4) . . ?
F30C C30 C27 113.6(4) . . ?
F30B C30 C27 115.1(4) . . ?
F30A C30 C27 113.3(4) . . ?
C32 C31 C36 116.0(3) . . ?
C32 C31 B1 122.9(3) . . ?
C36 C31 B1 120.5(3) . . ?
C31 C32 C33 122.1(4) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C34 C33 C32 120.7(4) . . ?
C34 C33 C37 119.2(4) . . ?
C32 C33 C37 120.0(4) . . ?
C33 C34 C35 118.9(4) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
C34 C35 C36 120.1(4) . . ?
C34 C35 C38 119.5(4) . . ?
C36 C35 C38 120.3(4) . . ?
C35 C36 C31 122.1(4) . . ?
C35 C36 H36 118.9 . . ?
C31 C36 H36 118.9 . . ?
F37A C37 F37C 109.4(5) . . ?
F37A C37 F37B 105.1(5) . . ?
F37C C37 F37B 101.2(4) . . ?
F37A C37 C33 116.0(4) . . ?
F37C C37 C33 112.2(4) . . ?
F37B C37 C33 111.6(4) . . ?
F38C C38 F38A 108.8(5) . . ?
F38C C38 F38B 105.5(5) . . ?
F38A C38 F38B 101.8(4) . . ?
F38C C38 C35 115.1(4) . . ?
F38A C38 C35 113.2(4) . . ?
F38B C38 C35 111.4(4) . . ?
C44 C39 C40 116.1(3) . . ?
C44 C39 B1 119.8(3) . . ?
C40 C39 B1 123.7(3) . . ?
C41 C40 C39 121.8(4) . . ?
C41 C40 H40 119.1 . . ?
C39 C40 H40 119.1 . . ?
C42 C41 C40 120.7(4) . . ?
C42 C41 C45 118.6(4) . . ?
C40 C41 C45 120.7(4) . . ?
C43 C42 C41 118.7(4) . . ?
C43 C42 H42 120.6 . . ?
C41 C42 H42 120.6 . . ?
C42 C43 C44 120.7(4) . . ?
C42 C43 C46 120.7(4) . . ?
C44 C43 C46 118.7(4) . . ?
C43 C44 C39 122.0(4) . . ?
C43 C44 H44 119.0 . . ?
C39 C44 H44 119.0 . . ?
F45A C45 F45C 107.7(4) . . ?
F45A C45 F45B 106.7(4) . . ?
F45C C45 F45B 105.4(4) . . ?
F45A C45 C41 112.5(4) . . ?
F45C C45 C41 112.1(4) . . ?
F45B C45 C41 112.1(4) . . ?
F46B C46 F46A 106.9(4) . . ?
F46B C46 F46C 106.3(3) . . ?
F46A C46 F46C 106.1(4) . . ?
F46B C46 C43 112.2(4) . . ?
F46A C46 C43 112.7(3) . . ?
F46C C46 C43 112.3(4) . . ?
C48 C47 C52 116.3(4) . . ?
C48 C47 B1 121.4(3) . . ?
C52 C47 B1 122.0(3) . . ?
C49 C48 C47 122.5(4) . . ?
C49 C48 H48 118.8 . . ?
C47 C48 H48 118.8 . . ?
C48 C49 C50 120.4(3) . . ?
C48 C49 C53 121.3(4) . . ?
C50 C49 C53 118.3(3) . . ?
C51 C50 C49 118.6(4) . . ?
C51 C50 H50 120.7 . . ?
C49 C50 H50 120.7 . . ?
C50 C51 C52 120.3(4) . . ?
C50 C51 C54 119.8(4) . . ?
C52 C51 C54 119.7(4) . . ?
C51 C52 C47 121.9(4) . . ?
C51 C52 H52 119.0 . . ?
C47 C52 H52 119.0 . . ?
F53A C53 F53B 106.8(3) . . ?
F53A C53 F53C 105.0(3) . . ?
F53B C53 F53C 105.6(4) . . ?
F53A C53 C49 113.3(3) . . ?
F53B C53 C49 113.8(3) . . ?
F53C C53 C49 111.6(3) . . ?
F54C C54 F54B 107.0(3) . . ?
F54C C54 F54A 105.4(4) . . ?
F54B C54 F54A 105.0(3) . . ?
F54C C54 C51 113.8(3) . . ?
F54B C54 C51 112.7(4) . . ?
F54A C54 C51 112.2(3) . . ?
Cl1X C1X Cl2X 110.1(4) . . ?
Cl1X C1X H1X1 109.6 . . ?
Cl2X C1X H1X1 109.6 . . ?
Cl1X C1X H1X2 109.6 . . ?
Cl2X C1X H1X2 109.6 . . ?
H1X1 C1X H1X2 108.1 . . ?

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 C1 O1 60(11) . . . . ?
N1 Re1 C1 O1 -46(11) . . . . ?
N5 Re1 C1 O1 150(11) . . . . ?
N4 Re1 C1 O1 -131(11) . . . . ?
N2 Re1 C1 O1 0(12) . . . . ?
C1 Re1 N1 C2 -10.8(3) . . . . ?
N3 Re1 N1 C2 -107.9(3) . . . . ?
N5 Re1 N1 C2 110.2(5) . . . . ?
N4 Re1 N1 C2 81.2(3) . . . . ?
N2 Re1 N1 C2 174.3(3) . . . . ?
C1 Re1 N1 C8 176.0(3) . . . . ?
N3 Re1 N1 C8 78.9(3) . . . . ?
N5 Re1 N1 C8 -63.0(6) . . . . ?
N4 Re1 N1 C8 -91.9(3) . . . . ?
N2 Re1 N1 C8 1.1(3) . . . . ?
C1 Re1 N2 C10 170.6(11) . . . . ?
N3 Re1 N2 C10 109.6(3) . . . . ?
N1 Re1 N2 C10 -143.3(3) . . . . ?
N5 Re1 N2 C10 19.6(3) . . . . ?
N4 Re1 N2 C10 -58.7(3) . . . . ?
C1 Re1 N2 C11 47.2(13) . . . . ?
N3 Re1 N2 C11 -13.7(3) . . . . ?
N1 Re1 N2 C11 93.3(3) . . . . ?
N5 Re1 N2 C11 -103.8(3) . . . . ?
N4 Re1 N2 C11 177.9(3) . . . . ?
C1 Re1 N2 C9 -69.4(13) . . . . ?
N3 Re1 N2 C9 -130.4(3) . . . . ?
N1 Re1 N2 C9 -23.3(3) . . . . ?
N5 Re1 N2 C9 139.6(3) . . . . ?
N4 Re1 N2 C9 61.3(3) . . . . ?
C1 Re1 N3 C13 -12.9(4) . . . . ?
N1 Re1 N3 C13 83.1(4) . . . . ?
N5 Re1 N3 C13 -108.6(4) . . . . ?
N4 Re1 N3 C13 -139.6(5) . . . . ?
N2 Re1 N3 C13 160.8(4) . . . . ?
C1 Re1 N3 C12 172.2(3) . . . . ?
N1 Re1 N3 C12 -91.8(3) . . . . ?
N5 Re1 N3 C12 76.6(3) . . . . ?
N4 Re1 N3 C12 45.6(8) . . . . ?
N2 Re1 N3 C12 -14.0(3) . . . . ?
C1 Re1 N4 C19 106.4(19) . . . . ?
N3 Re1 N4 C19 -126.7(18) . . . . ?
N1 Re1 N4 C19 12.3(19) . . . . ?
N5 Re1 N4 C19 -158.4(19) . . . . ?
N2 Re1 N4 C19 -68.2(19) . . . . ?
C1 Re1 N5 C21 -42(3) . . . . ?
N3 Re1 N5 C21 54(3) . . . . ?
N1 Re1 N5 C21 -163(2) . . . . ?
N4 Re1 N5 C21 -133(3) . . . . ?
N2 Re1 N5 C21 135(3) . . . . ?
C8 N1 C2 C7 66.8(5) . . . . ?
Re1 N1 C2 C7 -106.6(4) . . . . ?
C8 N1 C2 C3 -117.0(4) . . . . ?
Re1 N1 C2 C3 69.6(5) . . . . ?
C7 C2 C3 F3 -179.8(4) . . . . ?
N1 C2 C3 F3 3.7(6) . . . . ?
C7 C2 C3 C4 2.0(6) . . . . ?
N1 C2 C3 C4 -174.4(4) . . . . ?
F3 C3 C4 F4 0.7(7) . . . . ?
C2 C3 C4 F4 178.9(4) . . . . ?
F3 C3 C4 C5 -179.2(4) . . . . ?
C2 C3 C4 C5 -1.1(7) . . . . ?
F4 C4 C5 F5 -1.5(6) . . . . ?
C3 C4 C5 F5 178.4(4) . . . . ?
F4 C4 C5 C6 180.0(4) . . . . ?
C3 C4 C5 C6 -0.1(7) . . . . ?
F5 C5 C6 F6 -0.2(6) . . . . ?
C4 C5 C6 F6 178.4(4) . . . . ?
F5 C5 C6 C7 -178.4(3) . . . . ?
C4 C5 C6 C7 0.2(6) . . . . ?
C3 C2 C7 F7 -179.0(4) . . . . ?
N1 C2 C7 F7 -2.6(6) . . . . ?
C3 C2 C7 C6 -1.9(6) . . . . ?
N1 C2 C7 C6 174.5(4) . . . . ?
F6 C6 C7 F7 -0.2(5) . . . . ?
C5 C6 C7 F7 178.0(3) . . . . ?
F6 C6 C7 C2 -177.3(4) . . . . ?
C5 C6 C7 C2 0.9(6) . . . . ?
C2 N1 C8 C9 -152.3(4) . . . . ?
Re1 N1 C8 C9 21.5(5) . . . . ?
C10 N2 C9 C8 166.1(4) . . . . ?
C11 N2 C9 C8 -73.6(4) . . . . ?
Re1 N2 C9 C8 40.6(4) . . . . ?
N1 C8 C9 N2 -41.6(5) . . . . ?
C10 N2 C11 C12 -90.3(4) . . . . ?
C9 N2 C11 C12 150.5(4) . . . . ?
Re1 N2 C11 C12 37.1(4) . . . . ?
C13 N3 C12 C11 -136.5(4) . . . . ?
Re1 N3 C12 C11 39.1(5) . . . . ?
N2 C11 C12 N3 -49.0(5) . . . . ?
C12 N3 C13 C14 -115.9(5) . . . . ?
Re1 N3 C13 C14 69.2(5) . . . . ?
C12 N3 C13 C18 65.8(5) . . . . ?
Re1 N3 C13 C18 -109.2(4) . . . . ?
C18 C13 C14 F14 -180.0(4) . . . . ?
N3 C13 C14 F14 1.7(6) . . . . ?
C18 C13 C14 C15 1.1(6) . . . . ?
N3 C13 C14 C15 -177.3(4) . . . . ?
F14 C14 C15 F15 1.8(7) . . . . ?
C13 C14 C15 F15 -179.2(4) . . . . ?
F14 C14 C15 C16 179.7(4) . . . . ?
C13 C14 C15 C16 -1.3(7) . . . . ?
F15 C15 C16 F16 -1.7(7) . . . . ?
C14 C15 C16 F16 -179.6(4) . . . . ?
F15 C15 C16 C17 178.7(4) . . . . ?
C14 C15 C16 C17 0.9(7) . . . . ?
F16 C16 C17 F17 0.4(7) . . . . ?
C15 C16 C17 F17 179.9(4) . . . . ?
F16 C16 C17 C18 -179.8(4) . . . . ?
C15 C16 C17 C18 -0.3(7) . . . . ?
C14 C13 C18 F18 -179.5(4) . . . . ?
N3 C13 C18 F18 -1.1(6) . . . . ?
C14 C13 C18 C17 -0.4(6) . . . . ?
N3 C13 C18 C17 178.0(4) . . . . ?
F17 C17 C18 F18 -1.0(6) . . . . ?
C16 C17 C18 F18 179.1(4) . . . . ?
F17 C17 C18 C13 179.9(4) . . . . ?
C16 C17 C18 C13 0.0(7) . . . . ?
Re1 N4 C19 C20 -73(15) . . . . ?
Re1 N5 C21 C22 175(2) . . . . ?
C39 B1 C23 C24 -79.2(4) . . . . ?
C31 B1 C23 C24 155.8(3) . . . . ?
C47 B1 C23 C24 40.5(5) . . . . ?
C39 B1 C23 C28 92.8(4) . . . . ?
C31 B1 C23 C28 -32.2(5) . . . . ?
C47 B1 C23 C28 -147.6(3) . . . . ?
C28 C23 C24 C25 -0.3(6) . . . . ?
B1 C23 C24 C25 172.3(4) . . . . ?
C23 C24 C25 C26 2.1(6) . . . . ?
C23 C24 C25 C29 -176.8(4) . . . . ?
C24 C25 C26 C27 -1.5(6) . . . . ?
C29 C25 C26 C27 177.3(4) . . . . ?
C25 C26 C27 C28 -0.6(6) . . . . ?
C25 C26 C27 C30 178.8(4) . . . . ?
C26 C27 C28 C23 2.5(6) . . . . ?
C30 C27 C28 C23 -176.9(4) . . . . ?
C24 C23 C28 C27 -1.9(5) . . . . ?
B1 C23 C28 C27 -174.4(4) . . . . ?
C26 C25 C29 F29A 122.0(4) . . . . ?
C24 C25 C29 F29A -59.2(5) . . . . ?
C26 C25 C29 F29B -117.4(5) . . . . ?
C24 C25 C29 F29B 61.4(5) . . . . ?
C26 C25 C29 F29C 0.5(6) . . . . ?
C24 C25 C29 F29C 179.3(4) . . . . ?
C28 C27 C30 F30C 99.7(5) . . . . ?
C26 C27 C30 F30C -79.7(6) . . . . ?
C28 C27 C30 F30B -24.4(6) . . . . ?
C26 C27 C30 F30B 156.2(4) . . . . ?
C28 C27 C30 F30A -144.0(4) . . . . ?
C26 C27 C30 F30A 36.6(6) . . . . ?
C23 B1 C31 C32 156.3(4) . . . . ?
C39 B1 C31 C32 37.5(5) . . . . ?
C47 B1 C31 C32 -82.8(4) . . . . ?
C23 B1 C31 C36 -32.9(5) . . . . ?
C39 B1 C31 C36 -151.7(3) . . . . ?
C47 B1 C31 C36 88.0(4) . . . . ?
C36 C31 C32 C33 1.3(6) . . . . ?
B1 C31 C32 C33 172.5(4) . . . . ?
C31 C32 C33 C34 0.1(6) . . . . ?
C31 C32 C33 C37 -179.0(4) . . . . ?
C32 C33 C34 C35 -1.2(6) . . . . ?
C37 C33 C34 C35 177.9(4) . . . . ?
C33 C34 C35 C36 0.9(6) . . . . ?
C33 C34 C35 C38 -178.5(4) . . . . ?
C34 C35 C36 C31 0.6(6) . . . . ?
C38 C35 C36 C31 180.0(4) . . . . ?
C32 C31 C36 C35 -1.6(6) . . . . ?
B1 C31 C36 C35 -173.1(4) . . . . ?
C34 C33 C37 F37A 172.4(5) . . . . ?
C32 C33 C37 F37A -8.5(7) . . . . ?
C34 C33 C37 F37C 45.6(6) . . . . ?
C32 C33 C37 F37C -135.2(5) . . . . ?
C34 C33 C37 F37B -67.3(6) . . . . ?
C32 C33 C37 F37B 111.9(5) . . . . ?
C34 C35 C38 F38C -176.9(5) . . . . ?
C36 C35 C38 F38C 3.7(7) . . . . ?
C34 C35 C38 F38A -50.8(6) . . . . ?
C36 C35 C38 F38A 129.8(4) . . . . ?
C34 C35 C38 F38B 63.2(6) . . . . ?
C36 C35 C38 F38B -116.2(5) . . . . ?
C23 B1 C39 C44 74.9(4) . . . . ?
C31 B1 C39 C44 -160.6(3) . . . . ?
C47 B1 C39 C44 -45.3(5) . . . . ?
C23 B1 C39 C40 -97.4(4) . . . . ?
C31 B1 C39 C40 27.1(5) . . . . ?
C47 B1 C39 C40 142.4(4) . . . . ?
C44 C39 C40 C41 1.1(6) . . . . ?
B1 C39 C40 C41 173.7(4) . . . . ?
C39 C40 C41 C42 -2.2(6) . . . . ?
C39 C40 C41 C45 177.2(4) . . . . ?
C40 C41 C42 C43 0.7(6) . . . . ?
C45 C41 C42 C43 -178.7(4) . . . . ?
C41 C42 C43 C44 1.9(6) . . . . ?
C41 C42 C43 C46 -178.5(4) . . . . ?
C42 C43 C44 C39 -3.1(6) . . . . ?
C46 C43 C44 C39 177.3(4) . . . . ?
C40 C39 C44 C43 1.5(6) . . . . ?
B1 C39 C44 C43 -171.4(4) . . . . ?
C42 C41 C45 F45A -179.6(4) . . . . ?
C40 C41 C45 F45A 1.0(6) . . . . ?
C42 C41 C45 F45C 58.9(5) . . . . ?
C40 C41 C45 F45C -120.5(4) . . . . ?
C42 C41 C45 F45B -59.4(5) . . . . ?
C40 C41 C45 F45B 121.2(4) . . . . ?
C42 C43 C46 F46B 19.8(5) . . . . ?
C44 C43 C46 F46B -160.6(4) . . . . ?
C42 C43 C46 F46A 140.5(4) . . . . ?
C44 C43 C46 F46A -39.9(5) . . . . ?
C42 C43 C46 F46C -99.8(5) . . . . ?
C44 C43 C46 F46C 79.8(5) . . . . ?
C23 B1 C47 C48 -152.9(3) . . . . ?
C39 B1 C47 C48 -37.9(5) . . . . ?
C31 B1 C47 C48 84.9(4) . . . . ?
C23 B1 C47 C52 34.4(5) . . . . ?
C39 B1 C47 C52 149.4(3) . . . . ?
C31 B1 C47 C52 -87.8(4) . . . . ?
C52 C47 C48 C49 0.7(5) . . . . ?
B1 C47 C48 C49 -172.4(3) . . . . ?
C47 C48 C49 C50 -0.1(6) . . . . ?
C47 C48 C49 C53 179.3(4) . . . . ?
C48 C49 C50 C51 -0.7(5) . . . . ?
C53 C49 C50 C51 179.9(4) . . . . ?
C49 C50 C51 C52 0.8(6) . . . . ?
C49 C50 C51 C54 -175.4(3) . . . . ?
C50 C51 C52 C47 -0.3(6) . . . . ?
C54 C51 C52 C47 175.9(3) . . . . ?
C48 C47 C52 C51 -0.5(5) . . . . ?
B1 C47 C52 C51 172.6(3) . . . . ?
C48 C49 C53 F53A -116.7(4) . . . . ?
C50 C49 C53 F53A 62.7(5) . . . . ?
C48 C49 C53 F53B 5.6(5) . . . . ?
C50 C49 C53 F53B -174.9(3) . . . . ?
C48 C49 C53 F53C 125.0(4) . . . . ?
C50 C49 C53 F53C -55.5(5) . . . . ?
C50 C51 C54 F54C -148.1(4) . . . . ?
C52 C51 C54 F54C 35.7(5) . . . . ?
C50 C51 C54 F54B -26.0(5) . . . . ?
C52 C51 C54 F54B 157.8(3) . . . . ?
C50 C51 C54 F54A 92.2(5) . . . . ?
C52 C51 C54 F54A -84.0(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.953
_diffrn_reflns_theta_full        30.41
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.571
_refine_diff_density_min         -1.657
_refine_diff_density_rms         0.134
####################################################################### 
# 
# 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_rds502
_database_code_depnum_ccdc_archive 'CCDC 1528992'
_audit_update_record             
;
2017-01-22 deposited with the CCDC.
2017-03-08 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            DEP-03-529-1b
_chemical_formula_moiety         'C28 H39 N5 O Re, B F4, 0.5(C2 H3 N)'
_chemical_formula_sum            'C29 H40.50 B F4 N5.50 O Re'
_chemical_formula_iupac          ?
_chemical_formula_weight         755.18

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.3852(5)
_cell_length_b                   14.7691(3)
_cell_length_c                   19.6678(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.1230(10)
_cell_angle_gamma                90
_cell_volume                     6305.8(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1239
_cell_measurement_theta_min      2.0938
_cell_measurement_theta_max      31.0202
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       rod
_exptl_crystal_colour            orange-brown
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.043
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3016

_exptl_absorpt_coefficient_mu    3.909
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_T_max  0.85

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker-Nonius X8 Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            96744
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_full        30.52
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28

_refine_special_details          
;

reflections 1 1 0 and 0 1 1 omitted, blocked by beamstop.
one of two BF₄⁻ ions disordered. RIGU and SAME/SADI commands used to keep
parts consistent. Only one solvent molecule per two complex in asym. unit.
;

_reflns_number_total             19226
_reflns_number_gt                15346
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0270
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0542
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.013
_refine_ls_number_reflns         19226
_refine_ls_number_parameters     812
_refine_ls_number_restraints     70
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;

w=1/[σ²(Fo²)+(0.0210P)²+2.3269P]
where P=(Fo²+2Fc²)/3
;

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.713
_refine_diff_density_min         -1.037
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 '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'

_computing_data_collection       'Bruker Instrument Service v2013.12.0.0'
_computing_cell_refinement       'APEX3 v2015.5-2 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re Re1 0.28477(2) 0.30308(2) 0.44508(2) 0.01078(2) Uani d . . . 1.0 . .
O O1 0.21319(9) 0.47352(12) 0.39162(10) 0.0187(4) Uani d . . . 1.0 . .
N N1 0.23586(10) 0.27994(13) 0.51176(11) 0.0135(4) Uani d . . . 1.0 . .
N N2 0.32599(10) 0.16980(14) 0.48699(11) 0.0146(4) Uani d . . . 1.0 . .
N N3 0.25238(9) 0.23050(13) 0.36192(11) 0.0118(4) Uani d . . . 1.0 . .
N N4 0.34786(10) 0.37659(14) 0.52530(12) 0.0161(5) Uani d . . . 1.0 . .
N N5 0.36482(10) 0.32421(14) 0.40477(11) 0.0153(4) Uani d . . . 1.0 . .
C C1 0.24160(13) 0.19013(17) 0.54578(15) 0.0190(6) Uani d . . . 1.0 . .
H H1A 0.2112 0.1478 0.5173 0.023 Uiso calc U . R 1.0 . .
H H1B 0.2331 0.1952 0.5927 0.023 Uiso calc U . R 1.0 . .
C C2 0.30613(13) 0.15422(18) 0.55280(14) 0.0203(6) Uani d . . . 1.0 . .
H H2A 0.3349 0.185 0.5922 0.024 Uiso calc U . R 1.0 . .
H H2B 0.3071 0.0886 0.5632 0.024 Uiso calc U . R 1.0 . .
C C3 0.29757(12) 0.10101(17) 0.43259(14) 0.0176(5) Uani d . . . 1.0 . .
H H3A 0.2584 0.079 0.4414 0.021 Uiso calc U . R 1.0 . .
H H3B 0.3257 0.0486 0.4353 0.021 Uiso calc U . R 1.0 . .
C C4 0.28560(12) 0.14346(16) 0.36042(14) 0.0160(5) Uani d . . . 1.0 . .
H H4A 0.3251 0.1546 0.3476 0.019 Uiso calc U . R 1.0 . .
H H4B 0.2604 0.1022 0.3251 0.019 Uiso calc U . R 1.0 . .
C C5 0.39419(12) 0.16123(18) 0.50237(16) 0.0221(6) Uani d . . . 1.0 . .
H H5A 0.4072 0.1609 0.4583 0.033 Uiso calc U . R 1.0 . .
H H5B 0.407 0.1046 0.5278 0.033 Uiso calc U . R 1.0 . .
H H5C 0.4133 0.2126 0.5312 0.033 Uiso calc U . R 1.0 . .
C C6 0.19501(12) 0.34041(16) 0.53598(13) 0.0140(5) Uani d . . . 1.0 . .
C C7 0.13591(12) 0.35775(17) 0.49397(14) 0.0171(5) Uani d . . . 1.0 . .
C C8 0.09723(12) 0.41604(18) 0.51906(15) 0.0199(6) Uani d . . . 1.0 . .
H H8 0.0574 0.4284 0.4904 0.024 Uiso calc U . R 1.0 . .
C C9 0.11501(13) 0.45662(17) 0.58460(15) 0.0194(6) Uani d . . . 1.0 . .
C C10 0.17328(13) 0.43808(17) 0.62522(14) 0.0187(6) Uani d . . . 1.0 . .
H H10 0.1862 0.4657 0.67 0.022 Uiso calc U . R 1.0 . .
C C11 0.21385(12) 0.38032(16) 0.60280(14) 0.0161(5) Uani d . . . 1.0 . .
C C12 0.11155(14) 0.3127(2) 0.42373(15) 0.0267(7) Uani d . . . 1.0 . .
H H12A 0.1435 0.2736 0.4132 0.04 Uiso calc U . R 1.0 . .
H H12B 0.1 0.3592 0.3873 0.04 Uiso calc U . R 1.0 . .
H H12C 0.0753 0.2762 0.4251 0.04 Uiso calc U . R 1.0 . .
C C13 0.07125(14) 0.5169(2) 0.61132(17) 0.0285(7) Uani d . . . 1.0 . .
H H13A 0.0703 0.577 0.59 0.043 Uiso calc U . R 1.0 . .
H H13B 0.0852 0.5223 0.6624 0.043 Uiso calc U . R 1.0 . .
H H13C 0.0298 0.4904 0.5989 0.043 Uiso calc U . R 1.0 . .
C C14 0.27499(13) 0.36055(18) 0.65295(14) 0.0201(6) Uani d . . . 1.0 . .
H H14A 0.2683 0.3254 0.6927 0.03 Uiso calc U . R 1.0 . .
H H14B 0.2956 0.4176 0.67 0.03 Uiso calc U . R 1.0 . .
H H14C 0.3008 0.3257 0.6288 0.03 Uiso calc U . R 1.0 . .
C C15 0.20501(11) 0.24741(16) 0.29934(13) 0.0120(5) Uani d . . . 1.0 . .
C C16 0.21128(12) 0.31528(16) 0.25146(13) 0.0139(5) Uani d . . . 1.0 . .
C C17 0.16331(12) 0.32961(17) 0.19235(14) 0.0169(5) Uani d . . . 1.0 . .
H H17 0.1669 0.3774 0.1612 0.02 Uiso calc U . R 1.0 . .
C C18 0.11047(12) 0.27665(18) 0.17723(14) 0.0183(5) Uani d . . . 1.0 . .
C C19 0.10599(12) 0.20885(17) 0.22433(14) 0.0176(5) Uani d . . . 1.0 . .
H H19 0.0704 0.1715 0.2146 0.021 Uiso calc U . R 1.0 . .
C C20 0.15144(12) 0.19333(17) 0.28510(14) 0.0154(5) Uani d . . . 1.0 . .
C C21 0.26920(12) 0.36924(17) 0.25795(14) 0.0171(5) Uani d . . . 1.0 . .
H H21A 0.2657 0.4058 0.2156 0.026 Uiso calc U . R 1.0 . .
H H21B 0.3044 0.328 0.2636 0.026 Uiso calc U . R 1.0 . .
H H21C 0.2753 0.4091 0.2989 0.026 Uiso calc U . R 1.0 . .
C C22 0.06104(14) 0.2915(2) 0.11064(15) 0.0259(6) Uani d . . . 1.0 . .
H H22A 0.0647 0.2455 0.076 0.039 Uiso calc U . R 1.0 . .
H H22B 0.0659 0.3518 0.0919 0.039 Uiso calc U . R 1.0 . .
H H22C 0.0204 0.287 0.1208 0.039 Uiso calc U . R 1.0 . .
C C23 0.14192(12) 0.11858(17) 0.33388(15) 0.0200(6) Uani d . . . 1.0 . .
H H23A 0.0979 0.1125 0.3315 0.03 Uiso calc U . R 1.0 . .
H H23B 0.1641 0.1334 0.382 0.03 Uiso calc U . R 1.0 . .
H H23C 0.1576 0.0614 0.3198 0.03 Uiso calc U . R 1.0 . .
C C24 0.24206(12) 0.40880(16) 0.41174(13) 0.0136(5) Uani d . . . 1.0 . .
C C25 0.38466(12) 0.41042(17) 0.56764(15) 0.0181(5) Uani d . . . 1.0 . .
C C26 0.43039(13) 0.4524(2) 0.62402(15) 0.0252(6) Uani d . . . 1.0 . .
H H26A 0.4246 0.4314 0.6692 0.038 Uiso calc U . R 1.0 . .
H H26B 0.4257 0.5183 0.621 0.038 Uiso calc U . R 1.0 . .
H H26C 0.4717 0.4358 0.6198 0.038 Uiso calc U . R 1.0 . .
C C27 0.41128(12) 0.33091(17) 0.39092(14) 0.0163(5) Uani d . . . 1.0 . .
C C28 0.47120(12) 0.3360(2) 0.37465(15) 0.0228(6) Uani d . . . 1.0 . .
H H28A 0.5018 0.3583 0.4157 0.034 Uiso calc U . R 1.0 . .
H H28B 0.4689 0.3775 0.3352 0.034 Uiso calc U . R 1.0 . .
H H28C 0.4832 0.2757 0.362 0.034 Uiso calc U . R 1.0 . .
Re Re2 0.25015(2) 0.82822(2) 0.55452(2) 0.01163(3) Uani d . . . 1.0 . .
O O2 0.17444(9) 0.99150(12) 0.49104(10) 0.0207(4) Uani d . . . 1.0 . .
N N6 0.19850(10) 0.80079(14) 0.61762(11) 0.0144(4) Uani d . . . 1.0 . .
N N7 0.29571(10) 0.69904(14) 0.60099(12) 0.0171(5) Uani d . . . 1.0 . .
N N8 0.22383(10) 0.75066(13) 0.47305(11) 0.0137(4) Uani d . . . 1.0 . .
N N9 0.30772(10) 0.90912(14) 0.63619(12) 0.0164(5) Uani d . . . 1.0 . .
N N10 0.33156(10) 0.85702(14) 0.51726(11) 0.0159(4) Uani d . . . 1.0 . .
C C29 0.20653(13) 0.71156(17) 0.65225(14) 0.0194(6) Uani d . . . 1.0 . .
H H29A 0.1799 0.6664 0.6222 0.023 Uiso calc U . R 1.0 . .
H H29B 0.1944 0.715 0.6973 0.023 Uiso calc U . R 1.0 . .
C C30 0.27334(14) 0.68291(18) 0.66522(15) 0.0218(6) Uani d . . . 1.0 . .
H H30A 0.2986 0.718 0.7048 0.026 Uiso calc U . R 1.0 . .
H H30B 0.2773 0.6179 0.6777 0.026 Uiso calc U . R 1.0 . .
C C31 0.27278(13) 0.62623(16) 0.54742(14) 0.0181(6) Uani d . . . 1.0 . .
H H31A 0.2343 0.5996 0.5549 0.022 Uiso calc U . R 1.0 . .
H H31B 0.3039 0.5775 0.5523 0.022 Uiso calc U . R 1.0 . .
C C32 0.26087(12) 0.66693(16) 0.47487(14) 0.0167(5) Uani d . . . 1.0 . .
H H32A 0.3004 0.6814 0.4633 0.02 Uiso calc U . R 1.0 . .
H H32B 0.2383 0.6231 0.4398 0.02 Uiso calc U . R 1.0 . .
C C33 0.36412(13) 0.69906(18) 0.62003(16) 0.0234(6) Uani d . . . 1.0 . .
H H33A 0.3792 0.6964 0.5773 0.035 Uiso calc U . R 1.0 . .
H H33B 0.3792 0.6463 0.6494 0.035 Uiso calc U . R 1.0 . .
H H33C 0.3791 0.7545 0.646 0.035 Uiso calc U . R 1.0 . .
C C34 0.15402(12) 0.85751(16) 0.63949(14) 0.0150(5) Uani d . . . 1.0 . .
C C35 0.09670(12) 0.87666(17) 0.59395(15) 0.0177(5) Uani d . . . 1.0 . .
C C36 0.05521(13) 0.93173(18) 0.61744(15) 0.0215(6) Uani d . . . 1.0 . .
H H36 0.0167 0.9456 0.5863 0.026 Uiso calc U . R 1.0 . .
C C37 0.06854(14) 0.96672(18) 0.68486(16) 0.0239(6) Uani d . . . 1.0 . .
C C38 0.12527(14) 0.94709(17) 0.72887(15) 0.0215(6) Uani d . . . 1.0 . .
H H38 0.1352 0.9717 0.7749 0.026 Uiso calc U . R 1.0 . .
C C39 0.16846(13) 0.89238(17) 0.70814(14) 0.0180(6) Uani d . . . 1.0 . .
C C40 0.07588(13) 0.83581(19) 0.52159(15) 0.0218(6) Uani d . . . 1.0 . .
H H40A 0.1118 0.8132 0.5066 0.033 Uiso calc U . R 1.0 . .
H H40B 0.0549 0.8821 0.4886 0.033 Uiso calc U . R 1.0 . .
H H40C 0.0474 0.7857 0.5227 0.033 Uiso calc U . R 1.0 . .
C C41 0.02245(15) 1.0241(2) 0.71059(18) 0.0341(8) Uani d . . . 1.0 . .
H H41A -0.0132 1.0364 0.6716 0.051 Uiso calc U . R 1.0 . .
H H41B 0.0418 1.0815 0.7291 0.051 Uiso calc U . R 1.0 . .
H H41C 0.009 0.9917 0.7477 0.051 Uiso calc U . R 1.0 . .
C C42 0.22763(14) 0.87180(18) 0.76129(14) 0.0230(6) Uani d . . . 1.0 . .
H H42A 0.2214 0.8202 0.7901 0.035 Uiso calc U . R 1.0 . .
H H42B 0.2403 0.9248 0.7914 0.035 Uiso calc U . R 1.0 . .
H H42C 0.2598 0.857 0.737 0.035 Uiso calc U . R 1.0 . .
C C43 0.17675(12) 0.76118(16) 0.40942(13) 0.0127(5) Uani d . . . 1.0 . .
C C44 0.18209(12) 0.82461(16) 0.35812(13) 0.0137(5) Uani d . . . 1.0 . .
C C45 0.13460(12) 0.83221(17) 0.29767(14) 0.0153(5) Uani d . . . 1.0 . .
H H45 0.1374 0.8775 0.2643 0.018 Uiso calc U . R 1.0 . .
C C46 0.08315(12) 0.77569(17) 0.28441(14) 0.0156(5) Uani d . . . 1.0 . .
C C47 0.07997(12) 0.71223(16) 0.33514(14) 0.0158(5) Uani d . . . 1.0 . .
H H47 0.0456 0.6725 0.327 0.019 Uiso calc U . R 1.0 . .
C C48 0.12494(12) 0.70412(16) 0.39756(13) 0.0142(5) Uani d . . . 1.0 . .
C C49 0.23966(12) 0.87958(18) 0.36369(15) 0.0196(6) Uani d . . . 1.0 . .
H H49A 0.2443 0.9226 0.4026 0.029 Uiso calc U . R 1.0 . .
H H49B 0.2367 0.9128 0.3198 0.029 Uiso calc U . R 1.0 . .
H H49C 0.2754 0.8392 0.3723 0.029 Uiso calc U . R 1.0 . .
C C50 0.03508(12) 0.78044(18) 0.21635(14) 0.0206(6) Uani d . . . 1.0 . .
H H50A 0.0324 0.8426 0.1984 0.031 Uiso calc U . R 1.0 . .
H H50B -0.0049 0.7622 0.224 0.031 Uiso calc U . R 1.0 . .
H H50C 0.0464 0.7396 0.1822 0.031 Uiso calc U . R 1.0 . .
C C51 0.11728(12) 0.63238(17) 0.44948(14) 0.0187(6) Uani d . . . 1.0 . .
H H51A 0.1392 0.5774 0.4418 0.028 Uiso calc U . R 1.0 . .
H H51B 0.0734 0.6187 0.4431 0.028 Uiso calc U . R 1.0 . .
H H51C 0.1343 0.6545 0.4973 0.028 Uiso calc U . R 1.0 . .
C C52 0.20430(12) 0.92934(16) 0.51560(13) 0.0136(5) Uani d . . . 1.0 . .
C C53 0.34151(12) 0.94623(17) 0.67942(14) 0.0167(5) Uani d . . . 1.0 . .
C C54 0.38466(13) 0.9924(2) 0.73641(16) 0.0261(7) Uani d . . . 1.0 . .
H H54A 0.373 0.9813 0.7806 0.039 Uiso calc U . R 1.0 . .
H H54B 0.3837 1.0576 0.727 0.039 Uiso calc U . R 1.0 . .
H H54C 0.4264 0.9693 0.74 0.039 Uiso calc U . R 1.0 . .
C C55 0.37599(13) 0.86755(18) 0.49972(14) 0.0186(6) Uani d . . . 1.0 . .
C C56 0.43206(13) 0.8804(2) 0.47600(17) 0.0289(7) Uani d . . . 1.0 . .
H H56A 0.4639 0.9072 0.5139 0.043 Uiso calc U . R 1.0 . .
H H56B 0.4237 0.921 0.4353 0.043 Uiso calc U . R 1.0 . .
H H56C 0.4464 0.8218 0.4628 0.043 Uiso calc U . R 1.0 . .
B B1 0.57354(15) 0.3820(2) 0.56462(18) 0.0242(7) Uani d . . . 1.0 . .
F F1 0.51638(8) 0.33748(11) 0.54600(9) 0.0303(4) Uani d . . . 1.0 . .
F F2 0.59178(8) 0.40477(13) 0.50422(9) 0.0338(4) Uani d . . . 1.0 . .
F F3 0.56807(9) 0.45946(14) 0.60201(10) 0.0442(5) Uani d . . . 1.0 . .
F F4 0.61635(9) 0.32377(15) 0.60514(12) 0.0548(6) Uani d . . . 1.0 . .
B B2 0.4894(5) 0.4521(7) 0.8414(4) 0.022(2) Uani d U P D 0.57(4) A 1
F F5 0.4687(5) 0.4933(9) 0.7781(4) 0.044(2) Uani d U P D 0.57(4) A 1
F F6 0.4456(5) 0.4342(8) 0.8763(6) 0.055(2) Uani d U P D 0.57(4) A 1
F F7 0.5327(6) 0.5088(8) 0.8833(5) 0.052(2) Uani d U P D 0.57(4) A 1
F F8 0.5202(6) 0.3724(7) 0.8347(9) 0.054(2) Uani d U P D 0.57(4) A 1
B B2A 0.4791(11) 0.4526(11) 0.8347(10) 0.053(4) Uani d U P D 0.43(4) A 2
F F5A 0.4567(12) 0.5095(13) 0.7804(8) 0.082(5) Uani d U P D 0.43(4) A 2
F F6A 0.4346(10) 0.4230(15) 0.8643(11) 0.101(5) Uani d U P D 0.43(4) A 2
F F7A 0.5218(12) 0.4988(13) 0.8852(9) 0.083(5) Uani d U P D 0.43(4) A 2
F F8A 0.5073(10) 0.3791(10) 0.8110(14) 0.061(4) Uani d U P D 0.43(4) A 2
N N1S 0.58829(15) 0.7231(2) 0.79656(16) 0.0454(8) Uani d . . . 1.0 . .
C C1S 0.53885(18) 0.7248(2) 0.79960(17) 0.0356(8) Uani d . . . 1.0 . .
C C2S 0.47436(17) 0.7259(3) 0.80277(19) 0.0455(9) Uani d . . . 1.0 . .
H H2SA 0.451 0.7666 0.7666 0.068 Uiso calc U . R 1.0 . .
H H2SB 0.4715 0.7471 0.8491 0.068 Uiso calc U . R 1.0 . .
H H2SC 0.4573 0.6646 0.7948 0.068 Uiso calc U . R 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Re1 C24 . 1.864(3) ?
Re1 N1 . 1.933(2) ?
Re1 N3 . 1.942(2) ?
Re1 N4 . 2.139(2) ?
Re1 N5 . 2.152(2) ?
Re1 N2 . 2.244(2) ?
O1 C24 . 1.168(3) ?
N1 C6 . 1.440(3) ?
N1 C1 . 1.477(3) ?
N2 C2 . 1.485(3) ?
N2 C5 . 1.488(3) ?
N2 C3 . 1.500(3) ?
N3 C15 . 1.437(3) ?
N3 C4 . 1.489(3) ?
N4 C25 . 1.134(3) ?
N5 C27 . 1.142(3) ?
C1 C2 . 1.513(4) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C4 . 1.515(4) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C6 C7 . 1.402(4) ?
C6 C11 . 1.408(4) ?
C7 C8 . 1.394(4) ?
C7 C12 . 1.510(4) ?
C8 C9 . 1.389(4) ?
C8 H8 . 0.95 ?
C9 C10 . 1.381(4) ?
C9 C13 . 1.509(4) ?
C10 C11 . 1.394(4) ?
C10 H10 . 0.95 ?
C11 C14 . 1.508(4) ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 C16 . 1.405(3) ?
C15 C20 . 1.411(3) ?
C16 C17 . 1.393(4) ?
C16 C21 . 1.501(3) ?
C17 C18 . 1.388(4) ?
C17 H17 . 0.95 ?
C18 C19 . 1.384(4) ?
C18 C22 . 1.510(4) ?
C19 C20 . 1.387(4) ?
C19 H19 . 0.95 ?
C20 C23 . 1.511(4) ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C25 C26 . 1.452(4) ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C27 C28 . 1.455(4) ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
Re2 C52 . 1.867(3) ?
Re2 N6 . 1.934(2) ?
Re2 N8 . 1.940(2) ?
Re2 N9 . 2.158(2) ?
Re2 N10 . 2.166(2) ?
Re2 N7 . 2.250(2) ?
O2 C52 . 1.168(3) ?
N6 C34 . 1.445(3) ?
N6 C29 . 1.474(3) ?
N7 C33 . 1.485(3) ?
N7 C30 . 1.487(4) ?
N7 C31 . 1.505(3) ?
N8 C43 . 1.434(3) ?
N8 C32 . 1.484(3) ?
N9 C53 . 1.132(3) ?
N10 C55 . 1.140(3) ?
C29 C30 . 1.515(4) ?
C29 H29A . 0.99 ?
C29 H29B . 0.99 ?
C30 H30A . 0.99 ?
C30 H30B . 0.99 ?
C31 C32 . 1.511(4) ?
C31 H31A . 0.99 ?
C31 H31B . 0.99 ?
C32 H32A . 0.99 ?
C32 H32B . 0.99 ?
C33 H33A . 0.98 ?
C33 H33B . 0.98 ?
C33 H33C . 0.98 ?
C34 C35 . 1.403(4) ?
C34 C39 . 1.407(4) ?
C35 C36 . 1.395(4) ?
C35 C40 . 1.511(4) ?
C36 C37 . 1.386(4) ?
C36 H36 . 0.95 ?
C37 C38 . 1.382(4) ?
C37 C41 . 1.515(4) ?
C38 C39 . 1.395(4) ?
C38 H38 . 0.95 ?
C39 C42 . 1.505(4) ?
C40 H40A . 0.98 ?
C40 H40B . 0.98 ?
C40 H40C . 0.98 ?
C41 H41A . 0.98 ?
C41 H41B . 0.98 ?
C41 H41C . 0.98 ?
C42 H42A . 0.98 ?
C42 H42B . 0.98 ?
C42 H42C . 0.98 ?
C43 C44 . 1.403(3) ?
C43 C48 . 1.406(3) ?
C44 C45 . 1.393(4) ?
C44 C49 . 1.504(3) ?
C45 C46 . 1.395(4) ?
C45 H45 . 0.95 ?
C46 C47 . 1.383(4) ?
C46 C50 . 1.501(4) ?
C47 C48 . 1.390(4) ?
C47 H47 . 0.95 ?
C48 C51 . 1.510(3) ?
C49 H49A . 0.98 ?
C49 H49B . 0.98 ?
C49 H49C . 0.98 ?
C50 H50A . 0.98 ?
C50 H50B . 0.98 ?
C50 H50C . 0.98 ?
C51 H51A . 0.98 ?
C51 H51B . 0.98 ?
C51 H51C . 0.98 ?
C53 C54 . 1.458(4) ?
C54 H54A . 0.98 ?
C54 H54B . 0.98 ?
C54 H54C . 0.98 ?
C55 C56 . 1.454(4) ?
C56 H56A . 0.98 ?
C56 H56B . 0.98 ?
C56 H56C . 0.98 ?
B1 F3 . 1.381(4) ?
B1 F4 . 1.386(4) ?
B1 F2 . 1.388(4) ?
B1 F1 . 1.406(4) ?
B2 F6 . 1.354(7) ?
B2 F5 . 1.361(7) ?
B2 F8 . 1.386(8) ?
B2 F7 . 1.388(8) ?
B2A F6A . 1.344(13) ?
B2A F5A . 1.355(13) ?
B2A F7A . 1.380(12) ?
B2A F8A . 1.391(13) ?
N1S C1S . 1.123(5) ?
C1S C2S . 1.460(5) ?
C2S H2SA . 0.98 ?
C2S H2SB . 0.98 ?
C2S H2SC . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C24 Re1 N1 . . 93.44(10) ?
C24 Re1 N3 . . 96.43(9) ?
N1 Re1 N3 . . 108.48(9) ?
C24 Re1 N4 . . 91.38(9) ?
N1 Re1 N4 . . 88.32(9) ?
N3 Re1 N4 . . 160.92(8) ?
C24 Re1 N5 . . 98.66(9) ?
N1 Re1 N5 . . 159.41(9) ?
N3 Re1 N5 . . 86.74(8) ?
N4 Re1 N5 . . 74.86(8) ?
C24 Re1 N2 . . 173.48(9) ?
N1 Re1 N2 . . 81.13(8) ?
N3 Re1 N2 . . 81.99(8) ?
N4 Re1 N2 . . 92.06(8) ?
N5 Re1 N2 . . 87.58(8) ?
C6 N1 C1 . . 113.5(2) ?
C6 N1 Re1 . . 128.71(16) ?
C1 N1 Re1 . . 117.71(16) ?
C2 N2 C5 . . 108.7(2) ?
C2 N2 C3 . . 110.6(2) ?
C5 N2 C3 . . 108.8(2) ?
C2 N2 Re1 . . 105.80(15) ?
C5 N2 Re1 . . 117.32(16) ?
C3 N2 Re1 . . 105.51(14) ?
C15 N3 C4 . . 113.63(19) ?
C15 N3 Re1 . . 132.17(16) ?
C4 N3 Re1 . . 114.05(15) ?
C25 N4 Re1 . . 174.6(2) ?
C27 N5 Re1 . . 171.6(2) ?
N1 C1 C2 . . 109.4(2) ?
N1 C1 H1A . . 109.8 ?
C2 C1 H1A . . 109.8 ?
N1 C1 H1B . . 109.8 ?
C2 C1 H1B . . 109.8 ?
H1A C1 H1B . . 108.2 ?
N2 C2 C1 . . 110.4(2) ?
N2 C2 H2A . . 109.6 ?
C1 C2 H2A . . 109.6 ?
N2 C2 H2B . . 109.6 ?
C1 C2 H2B . . 109.6 ?
H2A C2 H2B . . 108.1 ?
N2 C3 C4 . . 109.6(2) ?
N2 C3 H3A . . 109.8 ?
C4 C3 H3A . . 109.8 ?
N2 C3 H3B . . 109.8 ?
C4 C3 H3B . . 109.8 ?
H3A C3 H3B . . 108.2 ?
N3 C4 C3 . . 108.3(2) ?
N3 C4 H4A . . 110.0 ?
C3 C4 H4A . . 110.0 ?
N3 C4 H4B . . 110.0 ?
C3 C4 H4B . . 110.0 ?
H4A C4 H4B . . 108.4 ?
N2 C5 H5A . . 109.5 ?
N2 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
N2 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C7 C6 C11 . . 119.9(2) ?
C7 C6 N1 . . 120.2(2) ?
C11 C6 N1 . . 119.9(2) ?
C8 C7 C6 . . 118.9(2) ?
C8 C7 C12 . . 118.6(2) ?
C6 C7 C12 . . 122.5(2) ?
C9 C8 C7 . . 122.2(3) ?
C9 C8 H8 . . 118.9 ?
C7 C8 H8 . . 118.9 ?
C10 C9 C8 . . 117.9(2) ?
C10 C9 C13 . . 121.1(3) ?
C8 C9 C13 . . 120.9(3) ?
C9 C10 C11 . . 122.3(3) ?
C9 C10 H10 . . 118.8 ?
C11 C10 H10 . . 118.8 ?
C10 C11 C6 . . 118.8(2) ?
C10 C11 C14 . . 118.0(2) ?
C6 C11 C14 . . 123.2(2) ?
C7 C12 H12A . . 109.5 ?
C7 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C7 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C9 C13 H13A . . 109.5 ?
C9 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C9 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C11 C14 H14A . . 109.5 ?
C11 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C11 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C16 C15 C20 . . 119.3(2) ?
C16 C15 N3 . . 121.6(2) ?
C20 C15 N3 . . 119.0(2) ?
C17 C16 C15 . . 119.0(2) ?
C17 C16 C21 . . 117.7(2) ?
C15 C16 C21 . . 123.2(2) ?
C18 C17 C16 . . 122.4(2) ?
C18 C17 H17 . . 118.8 ?
C16 C17 H17 . . 118.8 ?
C19 C18 C17 . . 117.5(2) ?
C19 C18 C22 . . 121.9(3) ?
C17 C18 C22 . . 120.6(3) ?
C18 C19 C20 . . 122.6(2) ?
C18 C19 H19 . . 118.7 ?
C20 C19 H19 . . 118.7 ?
C19 C20 C15 . . 119.1(2) ?
C19 C20 C23 . . 118.7(2) ?
C15 C20 C23 . . 122.2(2) ?
C16 C21 H21A . . 109.5 ?
C16 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C16 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C18 C22 H22A . . 109.5 ?
C18 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C18 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C20 C23 H23A . . 109.5 ?
C20 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C20 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
O1 C24 Re1 . . 177.2(2) ?
N4 C25 C26 . . 177.6(3) ?
C25 C26 H26A . . 109.5 ?
C25 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C25 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
N5 C27 C28 . . 177.7(3) ?
C27 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C27 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C52 Re2 N6 . . 94.34(10) ?
C52 Re2 N8 . . 96.19(10) ?
N6 Re2 N8 . . 107.31(9) ?
C52 Re2 N9 . . 91.78(9) ?
N6 Re2 N9 . . 88.87(8) ?
N8 Re2 N9 . . 161.28(9) ?
C52 Re2 N10 . . 97.35(9) ?
N6 Re2 N10 . . 160.43(9) ?
N8 Re2 N10 . . 87.00(8) ?
N9 Re2 N10 . . 75.18(8) ?
C52 Re2 N7 . . 173.86(9) ?
N6 Re2 N7 . . 81.05(8) ?
N8 Re2 N7 . . 81.43(8) ?
N9 Re2 N7 . . 92.17(8) ?
N10 Re2 N7 . . 88.20(8) ?
C34 N6 C29 . . 113.3(2) ?
C34 N6 Re2 . . 129.26(16) ?
C29 N6 Re2 . . 117.33(17) ?
C33 N7 C30 . . 109.0(2) ?
C33 N7 C31 . . 109.3(2) ?
C30 N7 C31 . . 110.6(2) ?
C33 N7 Re2 . . 116.08(16) ?
C30 N7 Re2 . . 105.53(15) ?
C31 N7 Re2 . . 106.15(15) ?
C43 N8 C32 . . 113.48(19) ?
C43 N8 Re2 . . 131.83(16) ?
C32 N8 Re2 . . 114.62(16) ?
C53 N9 Re2 . . 174.4(2) ?
C55 N10 Re2 . . 175.8(2) ?
N6 C29 C30 . . 109.4(2) ?
N6 C29 H29A . . 109.8 ?
C30 C29 H29A . . 109.8 ?
N6 C29 H29B . . 109.8 ?
C30 C29 H29B . . 109.8 ?
H29A C29 H29B . . 108.2 ?
N7 C30 C29 . . 109.6(2) ?
N7 C30 H30A . . 109.8 ?
C29 C30 H30A . . 109.8 ?
N7 C30 H30B . . 109.8 ?
C29 C30 H30B . . 109.8 ?
H30A C30 H30B . . 108.2 ?
N7 C31 C32 . . 109.2(2) ?
N7 C31 H31A . . 109.8 ?
C32 C31 H31A . . 109.8 ?
N7 C31 H31B . . 109.8 ?
C32 C31 H31B . . 109.8 ?
H31A C31 H31B . . 108.3 ?
N8 C32 C31 . . 108.8(2) ?
N8 C32 H32A . . 109.9 ?
C31 C32 H32A . . 109.9 ?
N8 C32 H32B . . 109.9 ?
C31 C32 H32B . . 109.9 ?
H32A C32 H32B . . 108.3 ?
N7 C33 H33A . . 109.5 ?
N7 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
N7 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C35 C34 C39 . . 119.9(2) ?
C35 C34 N6 . . 121.1(2) ?
C39 C34 N6 . . 119.0(2) ?
C36 C35 C34 . . 119.0(3) ?
C36 C35 C40 . . 117.9(3) ?
C34 C35 C40 . . 123.0(2) ?
C37 C36 C35 . . 121.9(3) ?
C37 C36 H36 . . 119.0 ?
C35 C36 H36 . . 119.0 ?
C38 C37 C36 . . 118.1(3) ?
C38 C37 C41 . . 120.3(3) ?
C36 C37 C41 . . 121.5(3) ?
C37 C38 C39 . . 122.3(3) ?
C37 C38 H38 . . 118.8 ?
C39 C38 H38 . . 118.8 ?
C38 C39 C34 . . 118.6(3) ?
C38 C39 C42 . . 118.0(2) ?
C34 C39 C42 . . 123.4(2) ?
C35 C40 H40A . . 109.5 ?
C35 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C35 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
C37 C41 H41A . . 109.5 ?
C37 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
C37 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
C39 C42 H42A . . 109.5 ?
C39 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C39 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
C44 C43 C48 . . 119.5(2) ?
C44 C43 N8 . . 121.8(2) ?
C48 C43 N8 . . 118.7(2) ?
C45 C44 C43 . . 119.1(2) ?
C45 C44 C49 . . 118.7(2) ?
C43 C44 C49 . . 122.0(2) ?
C44 C45 C46 . . 122.3(2) ?
C44 C45 H45 . . 118.8 ?
C46 C45 H45 . . 118.8 ?
C47 C46 C45 . . 117.1(2) ?
C47 C46 C50 . . 121.5(2) ?
C45 C46 C50 . . 121.2(2) ?
C46 C47 C48 . . 122.8(2) ?
C46 C47 H47 . . 118.6 ?
C48 C47 H47 . . 118.6 ?
C47 C48 C43 . . 119.0(2) ?
C47 C48 C51 . . 118.7(2) ?
C43 C48 C51 . . 122.2(2) ?
C44 C49 H49A . . 109.5 ?
C44 C49 H49B . . 109.5 ?
H49A C49 H49B . . 109.5 ?
C44 C49 H49C . . 109.5 ?
H49A C49 H49C . . 109.5 ?
H49B C49 H49C . . 109.5 ?
C46 C50 H50A . . 109.5 ?
C46 C50 H50B . . 109.5 ?
H50A C50 H50B . . 109.5 ?
C46 C50 H50C . . 109.5 ?
H50A C50 H50C . . 109.5 ?
H50B C50 H50C . . 109.5 ?
C48 C51 H51A . . 109.5 ?
C48 C51 H51B . . 109.5 ?
H51A C51 H51B . . 109.5 ?
C48 C51 H51C . . 109.5 ?
H51A C51 H51C . . 109.5 ?
H51B C51 H51C . . 109.5 ?
O2 C52 Re2 . . 178.5(2) ?
N9 C53 C54 . . 178.5(3) ?
C53 C54 H54A . . 109.5 ?
C53 C54 H54B . . 109.5 ?
H54A C54 H54B . . 109.5 ?
C53 C54 H54C . . 109.5 ?
H54A C54 H54C . . 109.5 ?
H54B C54 H54C . . 109.5 ?
N10 C55 C56 . . 178.9(3) ?
C55 C56 H56A . . 109.5 ?
C55 C56 H56B . . 109.5 ?
H56A C56 H56B . . 109.5 ?
C55 C56 H56C . . 109.5 ?
H56A C56 H56C . . 109.5 ?
H56B C56 H56C . . 109.5 ?
F3 B1 F4 . . 110.3(3) ?
F3 B1 F2 . . 109.8(3) ?
F4 B1 F2 . . 109.6(3) ?
F3 B1 F1 . . 109.5(3) ?
F4 B1 F1 . . 108.5(3) ?
F2 B1 F1 . . 109.2(3) ?
F6 B2 F5 . . 115.1(7) ?
F6 B2 F8 . . 108.7(7) ?
F5 B2 F8 . . 111.0(7) ?
F6 B2 F7 . . 107.7(7) ?
F5 B2 F7 . . 107.8(7) ?
F8 B2 F7 . . 106.1(7) ?
F6A B2A F5A . . 111.9(12) ?
F6A B2A F7A . . 107.8(11) ?
F5A B2A F7A . . 108.5(11) ?
F6A B2A F8A . . 109.7(11) ?
F5A B2A F8A . . 109.3(11) ?
F7A B2A F8A . . 109.5(11) ?
N1S C1S C2S . . 179.1(4) ?
C1S C2S H2SA . . 109.5 ?
C1S C2S H2SB . . 109.5 ?
H2SA C2S H2SB . . 109.5 ?
C1S C2S H2SC . . 109.5 ?
H2SA C2S H2SC . . 109.5 ?
H2SB C2S H2SC . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 N1 C1 C2 . . . . -146.8(2) ?
Re1 N1 C1 C2 . . . . 30.9(3) ?
C5 N2 C2 C1 . . . . 162.4(2) ?
C3 N2 C2 C1 . . . . -78.2(3) ?
Re1 N2 C2 C1 . . . . 35.6(2) ?
N1 C1 C2 N2 . . . . -43.8(3) ?
C2 N2 C3 C4 . . . . 147.1(2) ?
C5 N2 C3 C4 . . . . -93.6(2) ?
Re1 N2 C3 C4 . . . . 33.2(2) ?
C15 N3 C4 C3 . . . . -140.8(2) ?
Re1 N3 C4 C3 . . . . 43.1(2) ?
N2 C3 C4 N3 . . . . -49.8(3) ?
C1 N1 C6 C7 . . . . -104.3(3) ?
Re1 N1 C6 C7 . . . . 78.3(3) ?
C1 N1 C6 C11 . . . . 74.0(3) ?
Re1 N1 C6 C11 . . . . -103.4(3) ?
C11 C6 C7 C8 . . . . 1.2(4) ?
N1 C6 C7 C8 . . . . 179.5(2) ?
C11 C6 C7 C12 . . . . -176.3(2) ?
N1 C6 C7 C12 . . . . 2.0(4) ?
C6 C7 C8 C9 . . . . -0.8(4) ?
C12 C7 C8 C9 . . . . 176.8(3) ?
C7 C8 C9 C10 . . . . 0.4(4) ?
C7 C8 C9 C13 . . . . -177.8(3) ?
C8 C9 C10 C11 . . . . -0.4(4) ?
C13 C9 C10 C11 . . . . 177.8(3) ?
C9 C10 C11 C6 . . . . 0.8(4) ?
C9 C10 C11 C14 . . . . -176.6(2) ?
C7 C6 C11 C10 . . . . -1.2(4) ?
N1 C6 C11 C10 . . . . -179.5(2) ?
C7 C6 C11 C14 . . . . 176.0(2) ?
N1 C6 C11 C14 . . . . -2.3(4) ?
C4 N3 C15 C16 . . . . -109.5(3) ?
Re1 N3 C15 C16 . . . . 65.7(3) ?
C4 N3 C15 C20 . . . . 69.3(3) ?
Re1 N3 C15 C20 . . . . -115.4(2) ?
C20 C15 C16 C17 . . . . 2.4(4) ?
N3 C15 C16 C17 . . . . -178.8(2) ?
C20 C15 C16 C21 . . . . -173.1(2) ?
N3 C15 C16 C21 . . . . 5.7(4) ?
C15 C16 C17 C18 . . . . -2.9(4) ?
C21 C16 C17 C18 . . . . 172.8(2) ?
C16 C17 C18 C19 . . . . 1.4(4) ?
C16 C17 C18 C22 . . . . -176.9(2) ?
C17 C18 C19 C20 . . . . 0.7(4) ?
C22 C18 C19 C20 . . . . 178.9(2) ?
C18 C19 C20 C15 . . . . -1.1(4) ?
C18 C19 C20 C23 . . . . 179.0(2) ?
C16 C15 C20 C19 . . . . -0.4(4) ?
N3 C15 C20 C19 . . . . -179.3(2) ?
C16 C15 C20 C23 . . . . 179.4(2) ?
N3 C15 C20 C23 . . . . 0.6(4) ?
C34 N6 C29 C30 . . . . -144.4(2) ?
Re2 N6 C29 C30 . . . . 32.6(3) ?
C33 N7 C30 C29 . . . . 162.2(2) ?
C31 N7 C30 C29 . . . . -77.5(3) ?
Re2 N7 C30 C29 . . . . 36.9(2) ?
N6 C29 C30 N7 . . . . -45.9(3) ?
C33 N7 C31 C32 . . . . -94.0(2) ?
C30 N7 C31 C32 . . . . 145.9(2) ?
Re2 N7 C31 C32 . . . . 31.9(2) ?
C43 N8 C32 C31 . . . . -139.6(2) ?
Re2 N8 C32 C31 . . . . 43.2(2) ?
N7 C31 C32 N8 . . . . -48.6(3) ?
C29 N6 C34 C35 . . . . -109.3(3) ?
Re2 N6 C34 C35 . . . . 74.1(3) ?
C29 N6 C34 C39 . . . . 69.5(3) ?
Re2 N6 C34 C39 . . . . -107.1(3) ?
C39 C34 C35 C36 . . . . 1.1(4) ?
N6 C34 C35 C36 . . . . 179.9(2) ?
C39 C34 C35 C40 . . . . -175.0(2) ?
N6 C34 C35 C40 . . . . 3.8(4) ?
C34 C35 C36 C37 . . . . -1.2(4) ?
C40 C35 C36 C37 . . . . 175.2(2) ?
C35 C36 C37 C38 . . . . 1.2(4) ?
C35 C36 C37 C41 . . . . -178.1(3) ?
C36 C37 C38 C39 . . . . -1.3(4) ?
C41 C37 C38 C39 . . . . 178.1(2) ?
C37 C38 C39 C34 . . . . 1.3(4) ?
C37 C38 C39 C42 . . . . -177.2(2) ?
C35 C34 C39 C38 . . . . -1.2(4) ?
N6 C34 C39 C38 . . . . 180.0(2) ?
C35 C34 C39 C42 . . . . 177.2(2) ?
N6 C34 C39 C42 . . . . -1.6(4) ?
C32 N8 C43 C44 . . . . -106.3(3) ?
Re2 N8 C43 C44 . . . . 70.3(3) ?
C32 N8 C43 C48 . . . . 71.6(3) ?
Re2 N8 C43 C48 . . . . -111.8(2) ?
C48 C43 C44 C45 . . . . 2.6(4) ?
N8 C43 C44 C45 . . . . -179.5(2) ?
C48 C43 C44 C49 . . . . -172.5(2) ?
N8 C43 C44 C49 . . . . 5.4(4) ?
C43 C44 C45 C46 . . . . -3.5(4) ?
C49 C44 C45 C46 . . . . 171.8(2) ?
C44 C45 C46 C47 . . . . 1.7(4) ?
C44 C45 C46 C50 . . . . -175.1(2) ?
C45 C46 C47 C48 . . . . 0.8(4) ?
C50 C46 C47 C48 . . . . 177.6(2) ?
C46 C47 C48 C43 . . . . -1.5(4) ?
C46 C47 C48 C51 . . . . -179.8(2) ?
C44 C43 C48 C47 . . . . -0.3(4) ?
N8 C43 C48 C47 . . . . -178.2(2) ?
C44 C43 C48 C51 . . . . 178.0(2) ?
N8 C43 C48 C51 . . . . 0.0(4) ?

