#------------------------------------------------------------------------------
#$Date: 2017-05-31 05:06:03 +0300 (Wed, 31 May 2017) $
#$Revision: 197058 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/31/7043157.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7043157
loop_
_publ_author_name
'Arévalo, Rebeca'
'Vogels, Christopher M.'
'MacNeil, Gregory'
'Riera, Lucia'
'Perez, Julio'
'Westcott, Steve'
_publ_section_title
;
 Rhenium-Catalysed Hydroboration of Aldehydes and Aldimines
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01549F
_journal_year                    2017
_chemical_formula_sum            'C109 H54 B2 Cl2 F48 N6 O6 Re2'
_chemical_formula_weight         2920.50
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-04-18 deposited with the CCDC.
2017-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                117.480(3)
_cell_angle_beta                 96.950(2)
_cell_angle_gamma                104.506(2)
_cell_formula_units_Z            1
_cell_length_a                   13.0148(3)
_cell_length_b                   15.8291(4)
_cell_length_c                   16.0675(5)
_cell_measurement_reflns_used    19130
_cell_measurement_temperature    149.9(1)
_cell_measurement_theta_max      69.670
_cell_measurement_theta_min      3.2190
_cell_volume                     2733.03(16)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      149.9(1)
_diffrn_measured_fraction_theta_full 0.9982
_diffrn_measured_fraction_theta_max 0.6682
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_measurement_method       mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.9982
_diffrn_reflns_Laue_measured_fraction_max 0.6682
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26530
_diffrn_reflns_point_group_measured_fraction_full 0.9982
_diffrn_reflns_point_group_measured_fraction_max 0.6682
_diffrn_reflns_theta_full        67.4579
_diffrn_reflns_theta_max         69.6294
_diffrn_reflns_theta_min         3.225
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.984
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.

;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_description       prism
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.533
_refine_diff_density_min         -1.511
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     798
_refine_ls_number_reflns         10132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0537P)²+4.6160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1051
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9311
_reflns_number_total             10132
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt01549f2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        2733.04(16)
_cod_database_code               7043157
_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.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F7 F 0.9108(3) 0.9610(3) 0.2329(2) 0.0694(9) Uani 1 1 d . . . . .
F15 F 1.1313(3) 0.8182(3) -0.1016(3) 0.0929(14) Uani 1 1 d . . . . .
F21 F 1.6313(3) 0.8257(2) 0.1919(3) 0.0634(8) Uani 1 1 d . . . . .
F18 F 1.3826(4) 1.2655(5) 0.0456(6) 0.144(3) Uani 1 1 d . . . . .
F20 F 1.4850(4) 0.7794(3) 0.0858(3) 0.1007(16) Uani 1 1 d . . . . .
F12 F 1.3253(5) 0.8578(5) 0.4299(5) 0.147(3) Uani 1 1 d . . . . .
F24 F 1.8318(3) 1.1687(4) 0.2777(6) 0.140(3) Uani 1 1 d . . . . .
F23 F 1.7900(4) 1.2593(5) 0.3986(4) 0.140(2) Uani 1 1 d . . . . .
F22 F 1.7440(3) 1.2606(3) 0.2713(4) 0.0907(13) Uani 1 1 d . . . . .
F16 F 1.2911(8) 1.3263(4) 0.1325(4) 0.181(4) Uani 1 1 d . . . . .
F8 F 0.9458(3) 1.0649(3) 0.3824(3) 0.1083(18) Uani 1 1 d . . . . .
F14 F 1.0128(3) 0.8828(2) -0.1218(2) 0.0676(9) Uani 1 1 d . . . . .
F9 F 0.8837(3) 0.9074(4) 0.3283(4) 0.1093(17) Uani 1 1 d . . . . .
F4 F 1.5586(3) 1.3068(3) 0.6707(3) 0.0738(10) Uani 1 1 d . . . . .
F6 F 1.6755(2) 1.3678(3) 0.6160(2) 0.0658(8) Uani 1 1 d . . . . .
F5 F 1.6053(4) 1.4646(3) 0.7126(3) 0.0988(15) Uani 1 1 d . . . . .
F2 F 1.1785(4) 1.4027(4) 0.4729(5) 0.118(2) Uani 1 1 d . . . . .
F1 F 1.2799(4) 1.4633(3) 0.4137(4) 0.0954(14) Uani 1 1 d . . . . .
F13 F 1.0153(4) 0.8359(3) -0.0173(3) 0.0902(13) Uani 1 1 d . . . . .
F11 F 1.2967(6) 0.9627(5) 0.5505(4) 0.149(3) Uani 1 1 d . . . . .
F17 F 1.2200(4) 1.2297(4) -0.0145(4) 0.140(3) Uani 1 1 d . . . . .
F10 F 1.1739(4) 0.8303(5) 0.4636(5) 0.135(2) Uani 1 1 d . . . . .
F19 F 1.4775(5) 0.7952(3) 0.2221(5) 0.130(2) Uani 1 1 d . . . . .
C51 C 1.2837(3) 1.0927(3) 0.1881(3) 0.0308(8) Uani 1 1 d . . . . .
C61 C 1.4511(3) 1.0714(3) 0.2734(3) 0.0289(7) Uani 1 1 d . . . . .
C65 C 1.6458(3) 1.1186(3) 0.2765(3) 0.0363(9) Uani 1 1 d . . . . .
C53 C 1.1601(4) 0.9838(3) 0.0226(3) 0.0386(9) Uani 1 1 d . . . . .
C62 C 1.4493(3) 0.9719(3) 0.2353(3) 0.0312(8) Uani 1 1 d . . . . .
H62 H 1.3833 0.9209 0.2195 0.037 Uiso 1 1 calc R U . . .
C56 C 1.3083(3) 1.1707(3) 0.1671(3) 0.0341(8) Uani 1 1 d . . . . .
H56 H 1.3592 1.2342 0.2143 0.041 Uiso 1 1 calc R U . . .
C66 C 1.5523(3) 1.1434(3) 0.2919(3) 0.0328(8) Uani 1 1 d . . . . .
H66 H 1.5569 1.2104 0.3155 0.039 Uiso 1 1 calc R U . . .
C43 C 1.0688(3) 0.9784(3) 0.3364(3) 0.0334(8) Uani 1 1 d . . . . .
C46 C 1.2860(3) 0.9901(3) 0.3713(3) 0.0329(8) Uani 1 1 d . . . . .
H46 H 1.3591 0.9942 0.3852 0.040 Uiso 1 1 calc R U . . .
C63 C 1.5429(3) 0.9463(3) 0.2200(3) 0.0346(8) Uani 1 1 d . . . . .
C41 C 1.2550(3) 1.0350(3) 0.3199(3) 0.0298(8) Uani 1 1 d . . . . .
C47 C 0.9527(4) 0.9779(4) 0.3205(3) 0.0448(10) Uani 1 1 d . . . . .
C54 C 1.1845(4) 1.0625(3) 0.0041(3) 0.0407(10) Uani 1 1 d . . . . .
H54 H 1.1520 1.0529 -0.0559 0.049 Uiso 1 1 calc R U . . .
C58 C 1.2853(4) 1.2432(4) 0.0602(4) 0.0523(12) Uani 1 1 d . . . . .
C52 C 1.2092(3) 0.9990(3) 0.1123(3) 0.0343(8) Uani 1 1 d . . . . .
H52 H 1.1917 0.9444 0.1224 0.041 Uiso 1 1 calc R U . . .
C42 C 1.1441(3) 1.0275(3) 0.3038(3) 0.0318(8) Uani 1 1 d . . . . .
H42 H 1.1195 1.0563 0.2700 0.038 Uiso 1 1 calc R U . . .
C44 C 1.1021(4) 0.9330(3) 0.3854(3) 0.0374(9) Uani 1 1 d . . . . .
H44 H 1.0523 0.8990 0.4062 0.045 Uiso 1 1 calc R U . . .
C45 C 1.2114(4) 0.9396(3) 0.4026(3) 0.0368(9) Uani 1 1 d . . . . .
C67 C 1.5343(4) 0.8378(4) 0.1808(4) 0.0485(11) Uani 1 1 d . . . . .
C55 C 1.2588(4) 1.1560(3) 0.0773(3) 0.0392(9) Uani 1 1 d . . . . .
C48 C 1.2510(5) 0.8938(4) 0.4576(4) 0.0556(13) Uani 1 1 d . . . . .
C64 C 1.6425(3) 1.0189(3) 0.2403(3) 0.0364(9) Uani 1 1 d . . . . .
H64 H 1.7051 1.0018 0.2301 0.044 Uiso 1 1 calc R U . . .
C57 C 1.0803(5) 0.8807(4) -0.0544(4) 0.0532(12) Uani 1 1 d . . . . .
C31 C 1.3787(3) 1.2192(3) 0.3872(3) 0.0305(8) Uani 1 1 d . . . . .
C32 C 1.3222(3) 1.2859(3) 0.3964(3) 0.0341(8) Uani 1 1 d . . . . .
H32 H 1.2645 1.2673 0.3441 0.041 Uiso 1 1 calc R U . . .
C33 C 1.3495(4) 1.3793(3) 0.4816(3) 0.0400(9) Uani 1 1 d . . . . .
C34 C 1.4346(4) 1.4105(3) 0.5619(3) 0.0395(9) Uani 1 1 d . . . . .
H34 H 1.4537 1.4734 0.6183 0.047 Uiso 1 1 calc R U . . .
C35 C 1.4900(4) 1.3443(3) 0.5548(3) 0.0369(9) Uani 1 1 d . . . . .
C36 C 1.4624(3) 1.2510(3) 0.4695(3) 0.0323(8) Uani 1 1 d . . . . .
H36 H 1.5011 1.2083 0.4671 0.039 Uiso 1 1 calc R U . . .
C37 C 1.2858(5) 1.4471(4) 0.4859(4) 0.0562(13) Uani 1 1 d . . . . .
C38 C 1.5811(4) 1.3724(3) 0.6395(3) 0.0457(10) Uani 1 1 d . . . . .
C68 C 1.7515(4) 1.2000(4) 0.3030(4) 0.0501(11) Uani 1 1 d . . . . .
B1 B 1.3424(4) 1.1045(3) 0.2909(3) 0.0311(9) Uani 1 1 d . . . . .
Re1 Re 0.24957(2) 0.54134(2) 0.85793(2) 0.03480(8) Uani 1 1 d . . . . .
O22 O 0.4219(3) 0.5555(3) 1.0171(3) 0.0626(10) Uani 1 1 d . . . . .
O23 O 0.2445(3) 0.7453(2) 1.0158(2) 0.0480(8) Uani 1 1 d . . . . .
O21 O 0.4257(3) 0.6536(3) 0.7983(3) 0.0731(11) Uani 1 1 d . . . . .
N3 N 0.1123(3) 0.4387(2) 0.8779(2) 0.0347(7) Uani 1 1 d . . . . .
N2 N 0.2382(3) 0.3964(3) 0.7352(2) 0.0351(7) Uani 1 1 d . . . . .
N1 N 0.1237(3) 0.5124(2) 0.7368(2) 0.0316(7) Uani 1 1 d . . . . .
C18 C -0.1225(4) 0.5289(4) 0.8810(3) 0.0489(11) Uani 1 1 d . . . . .
H18 H -0.1364 0.5871 0.8903 0.059 Uiso 1 1 calc R U . . .
C19 C -0.0162(4) 0.5285(3) 0.8880(3) 0.0396(9) Uani 1 1 d . . . . .
H19 H 0.0410 0.5861 0.9021 0.048 Uiso 1 1 calc R U . . .
C6 C 0.0758(4) 0.5791(3) 0.7389(3) 0.0389(9) Uani 1 1 d . . . . .
H6 H 0.1034 0.6449 0.7925 0.047 Uiso 1 1 calc R U . . .
C11 C 0.3077(4) 0.3459(3) 0.7353(3) 0.0413(9) Uani 1 1 d . . . . .
H11 H 0.3649 0.3739 0.7913 0.050 Uiso 1 1 calc R U . . .
C2 C 0.0873(3) 0.4182(3) 0.6560(3) 0.0322(8) Uani 1 1 d . . . . .
C23 C 0.2463(4) 0.6688(3) 0.9569(3) 0.0395(9) Uani 1 1 d . . . . .
C17 C -0.2101(4) 0.4434(5) 0.8600(4) 0.0594(14) Uani 1 1 d . . . . .
H17 H -0.2817 0.4444 0.8540 0.071 Uiso 1 1 calc R U . . .
C20 C 0.0061(4) 0.4410(3) 0.8740(3) 0.0353(9) Uani 1 1 d . . . . .
C22 C 0.3597(4) 0.5518(3) 0.9584(3) 0.0475(11) Uani 1 1 d . . . . .
C9 C 0.2126(4) 0.2125(3) 0.5736(3) 0.0452(11) Uani 1 1 d . . . . .
H9 H 0.2036 0.1505 0.5193 0.054 Uiso 1 1 calc R U . . .
C3 C -0.0022(4) 0.3887(3) 0.5808(3) 0.0434(10) Uani 1 1 d . . . . .
H3 H -0.0279 0.3231 0.5270 0.052 Uiso 1 1 calc R U . . .
C7 C 0.1549(3) 0.3553(3) 0.6536(3) 0.0331(8) Uani 1 1 d . . . . .
C5 C -0.0121(4) 0.5541(4) 0.6651(4) 0.0487(11) Uani 1 1 d . . . . .
H5 H -0.0432 0.6021 0.6686 0.058 Uiso 1 1 calc R U . . .
C15 C -0.0821(4) 0.3556(4) 0.8572(3) 0.0449(10) Uani 1 1 d . . . . .
C16 C -0.1903(4) 0.3589(4) 0.8484(4) 0.0554(13) Uani 1 1 d . . . . .
H16 H -0.2488 0.3023 0.8345 0.067 Uiso 1 1 calc R U . . .
C4 C -0.0536(4) 0.4565(4) 0.5855(4) 0.0513(12) Uani 1 1 d . . . . .
H4 H -0.1151 0.4368 0.5358 0.062 Uiso 1 1 calc R U . . .
C10 C 0.2974(4) 0.2543(3) 0.6557(3) 0.0431(10) Uani 1 1 d . . . . .
H10 H 0.3470 0.2216 0.6578 0.052 Uiso 1 1 calc R U . . .
C14 C -0.0576(5) 0.2728(4) 0.8529(3) 0.0519(12) Uani 1 1 d . . . . .
H14 H -0.1139 0.2156 0.8408 0.062 Uiso 1 1 calc R U . . .
C21 C 0.3620(4) 0.6140(4) 0.8236(4) 0.0497(11) Uani 1 1 d . . . . .
C12 C 0.1304(4) 0.3599(3) 0.8782(3) 0.0419(10) Uani 1 1 d . . . . .
H12 H 0.2026 0.3606 0.8867 0.050 Uiso 1 1 calc R U . . .
C13 C 0.0484(5) 0.2763(4) 0.8666(3) 0.0515(12) Uani 1 1 d . . . . .
H13 H 0.0663 0.2236 0.8682 0.062 Uiso 1 1 calc R U . . .
C8 C 0.1403(4) 0.2629(3) 0.5719(3) 0.0416(10) Uani 1 1 d . . . . .
H8 H 0.0824 0.2352 0.5164 0.050 Uiso 1 1 calc R U . . .
C70 C 0.5393(12) 0.9841(11) 0.9863(10) 0.074(3) Uiso 0.5 1 d . . P . .
Cl1 Cl 0.5728(4) 1.0988(2) 1.0341(2) 0.194(2) Uani 1 1 d . . . . .
F3 F 1.3494(10) 1.5487(5) 0.5484(8) 0.086(5) Uani 0.527(18) 1 d . . P A 1
F3A F 1.2836(11) 1.5090(9) 0.5785(6) 0.077(5) Uani 0.473(18) 1 d . . P A 2
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'
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'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C52 C51 C56 115.6(4) . .
C52 C51 B1 120.4(3) . .
C56 C51 B1 123.9(4) . .
C62 C61 C66 115.6(3) . .
C62 C61 B1 123.8(3) . .
C66 C61 B1 120.5(3) . .
C66 C65 C64 120.7(4) . .
C66 C65 C68 119.4(4) . .
C64 C65 C68 119.8(4) . .
C54 C53 C52 120.6(4) . .
C54 C53 C57 120.2(4) . .
C52 C53 C57 119.2(4) . .
C63 C62 C61 122.3(4) . .
C63 C62 H62 118.9 . .
C61 C62 H62 118.9 . .
C55 C56 C51 121.8(4) . .
C55 C56 H56 119.1 . .
C51 C56 H56 119.1 . .
C65 C66 C61 122.5(4) . .
C65 C66 H66 118.7 . .
C61 C66 H66 118.7 . .
C44 C43 C42 120.2(4) . .
C44 C43 C47 120.2(4) . .
C42 C43 C47 119.5(4) . .
C45 C46 C41 122.5(4) . .
C45 C46 H46 118.8 . .
C41 C46 H46 118.8 . .
C64 C63 C62 121.1(4) . .
C64 C63 C67 120.1(4) . .
C62 C63 C67 118.8(4) . .
C46 C41 C42 115.3(4) . .
C46 C41 B1 124.0(3) . .
C42 C41 B1 120.3(3) . .
F8 C47 F9 107.1(5) . .
F8 C47 F7 105.8(5) . .
F9 C47 F7 105.2(4) . .
F8 C47 C43 112.0(4) . .
F9 C47 C43 113.2(4) . .
F7 C47 C43 113.0(4) . .
C53 C54 C55 118.1(4) . .
C53 C54 H54 121.0 . .
C55 C54 H54 121.0 . .
F16 C58 F17 107.3(6) . .
F16 C58 F18 102.5(7) . .
F17 C58 F18 103.6(5) . .
F16 C58 C55 113.8(4) . .
F17 C58 C55 115.2(5) . .
F18 C58 C55 113.1(4) . .
C53 C52 C51 122.8(4) . .
C53 C52 H52 118.6 . .
C51 C52 H52 118.6 . .
C43 C42 C41 122.7(4) . .
C43 C42 H42 118.6 . .
C41 C42 H42 118.6 . .
C45 C44 C43 118.3(4) . .
C45 C44 H44 120.9 . .
C43 C44 H44 120.9 . .
C44 C45 C46 121.0(4) . .
C44 C45 C48 119.7(4) . .
C46 C45 C48 119.2(4) . .
F19 C67 F20 105.7(5) . .
F19 C67 F21 105.9(4) . .
F20 C67 F21 105.0(4) . .
F19 C67 C63 113.0(4) . .
F20 C67 C63 112.9(4) . .
F21 C67 C63 113.6(4) . .
C54 C55 C56 121.2(4) . .
C54 C55 C58 119.4(4) . .
C56 C55 C58 119.4(4) . .
F12 C48 F10 111.3(5) . .
F12 C48 F11 104.5(6) . .
F10 C48 F11 100.6(6) . .
F12 C48 C45 114.1(4) . .
F10 C48 C45 114.3(5) . .
F11 C48 C45 110.8(5) . .
C63 C64 C65 117.7(4) . .
C63 C64 H64 121.2 . .
C65 C64 H64 121.2 . .
F15 C57 F14 106.4(4) . .
F15 C57 F13 106.5(5) . .
F14 C57 F13 105.9(5) . .
F15 C57 C53 112.1(4) . .
F14 C57 C53 113.2(4) . .
F13 C57 C53 112.3(4) . .
C32 C31 C36 115.8(4) . .
C32 C31 B1 123.2(3) . .
C36 C31 B1 120.7(3) . .
C33 C32 C31 122.0(4) . .
C33 C32 H32 119.0 . .
C31 C32 H32 119.0 . .
C34 C33 C32 121.3(4) . .
C34 C33 C37 119.7(4) . .
C32 C33 C37 119.0(4) . .
C35 C34 C33 117.5(4) . .
C35 C34 H34 121.2 . .
C33 C34 H34 121.2 . .
C34 C35 C36 120.9(4) . .
C34 C35 C38 120.2(4) . .
C36 C35 C38 118.9(4) . .
C35 C36 C31 122.5(4) . .
C35 C36 H36 118.8 . .
C31 C36 H36 118.8 . .
F1 C37 F2 100.0(5) . .
F1 C37 F3A 128.2(7) . .
F2 C37 F3A 83.5(7) . .
F1 C37 F3 89.0(7) . .
F2 C37 F3 127.0(7) . .
F1 C37 C33 113.9(4) . .
F2 C37 C33 111.6(5) . .
F3A C37 C33 112.3(5) . .
F3 C37 C33 111.7(5) . .
F5 C38 F4 109.5(4) . .
F5 C38 F6 105.7(4) . .
F4 C38 F6 103.4(4) . .
F5 C38 C35 113.3(4) . .
F4 C38 C35 111.7(4) . .
F6 C38 C35 112.6(4) . .
F22 C68 F24 107.7(5) . .
F22 C68 F23 104.9(5) . .
F24 C68 F23 103.2(6) . .
F22 C68 C65 114.3(4) . .
F24 C68 C65 115.0(5) . .
F23 C68 C65 110.6(4) . .
C51 B1 C61 105.6(3) . .
C51 B1 C41 110.5(3) . .
C61 B1 C41 113.4(3) . .
C51 B1 C31 114.8(3) . .
C61 B1 C31 110.3(3) . .
C41 B1 C31 102.5(3) . .
C23 Re1 C21 89.4(2) . .
C23 Re1 C22 86.52(18) . .
C21 Re1 C22 91.2(2) . .
C23 Re1 N1 99.29(15) . .
C21 Re1 N1 90.78(18) . .
C22 Re1 N1 173.88(15) . .
C23 Re1 N2 173.74(15) . .
C21 Re1 N2 91.13(17) . .
C22 Re1 N2 99.70(16) . .
N1 Re1 N2 74.47(13) . .
C23 Re1 N3 97.49(16) . .
C21 Re1 N3 172.42(16) . .
C22 Re1 N3 92.33(19) . .
N1 Re1 N3 85.02(13) . .
N2 Re1 N3 81.68(13) . .
C12 N3 C20 117.0(4) . .
C12 N3 Re1 116.3(3) . .
C20 N3 Re1 125.9(3) . .
C11 N2 C7 118.5(4) . .
C11 N2 Re1 124.8(3) . .
C7 N2 Re1 116.7(3) . .
C6 N1 C2 118.5(3) . .
C6 N1 Re1 124.4(3) . .
C2 N1 Re1 117.0(3) . .
C19 C18 C17 121.2(5) . .
C19 C18 H18 119.4 . .
C17 C18 H18 119.4 . .
C18 C19 C20 120.1(5) . .
C18 C19 H19 119.9 . .
C20 C19 H19 119.9 . .
N1 C6 C5 122.6(4) . .
N1 C6 H6 118.7 . .
C5 C6 H6 118.7 . .
N2 C11 C10 122.7(4) . .
N2 C11 H11 118.6 . .
C10 C11 H11 118.6 . .
N1 C2 C3 121.0(4) . .
N1 C2 C7 114.8(3) . .
C3 C2 C7 124.1(4) . .
O23 C23 Re1 179.6(4) . .
C16 C17 C18 119.8(5) . .
C16 C17 H17 120.1 . .
C18 C17 H17 120.1 . .
N3 C20 C19 120.5(4) . .
N3 C20 C15 120.7(4) . .
C19 C20 C15 118.8(4) . .
O22 C22 Re1 177.8(5) . .
C10 C9 C8 119.6(4) . .
C10 C9 H9 120.2 . .
C8 C9 H9 120.2 . .
C2 C3 C4 120.0(4) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
N2 C7 C8 121.1(4) . .
N2 C7 C2 115.6(3) . .
C8 C7 C2 123.2(4) . .
C6 C5 C4 118.9(4) . .
C6 C5 H5 120.5 . .
C4 C5 H5 120.5 . .
C14 C15 C16 122.5(5) . .
C14 C15 C20 118.5(5) . .
C16 C15 C20 118.9(5) . .
C17 C16 C15 121.1(5) . .
C17 C16 H16 119.5 . .
C15 C16 H16 119.5 . .
C3 C4 C5 118.8(4) . .
C3 C4 H4 120.6 . .
C5 C4 H4 120.6 . .
C9 C10 C11 118.7(4) . .
C9 C10 H10 120.7 . .
C11 C10 H10 120.7 . .
C13 C14 C15 119.7(5) . .
C13 C14 H14 120.2 . .
C15 C14 H14 120.2 . .
O21 C21 Re1 176.5(5) . .
N3 C12 C13 124.4(5) . .
N3 C12 H12 117.8 . .
C13 C12 H12 117.8 . .
C14 C13 C12 119.0(4) . .
C14 C13 H13 120.5 . .
C12 C13 H13 120.5 . .
C9 C8 C7 119.4(4) . .
C9 C8 H8 120.3 . .
C7 C8 H8 120.3 . .
C70 C70 Cl1 67.7(12) 2_677 .
C70 C70 Cl1 63.2(12) 2_677 2_677
Cl1 C70 Cl1 130.9(9) . 2_677
C70 Cl1 C70 49.1(9) . 2_677
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F7 C47 1.321(6) .
F15 C57 1.324(6) .
F21 C67 1.327(5) .
F18 C58 1.307(7) .
F20 C67 1.326(7) .
F12 C48 1.266(6) .
F24 C68 1.296(7) .
F23 C68 1.319(7) .
F22 C68 1.295(6) .
F16 C58 1.267(7) .
F8 C47 1.310(6) .
F14 C57 1.328(6) .
F9 C47 1.312(6) .
F4 C38 1.333(6) .
F6 C38 1.338(6) .
F5 C38 1.306(6) .
F2 C37 1.337(8) .
F1 C37 1.297(7) .
F13 C57 1.338(7) .
F11 C48 1.315(8) .
F17 C58 1.277(6) .
F10 C48 1.278(7) .
F19 C67 1.313(6) .
C51 C52 1.397(6) .
C51 C56 1.398(6) .
C51 B1 1.639(6) .
C61 C62 1.394(5) .
C61 C66 1.401(6) .
C61 B1 1.639(6) .
C65 C66 1.385(6) .
C65 C64 1.394(6) .
C65 C68 1.483(6) .
C53 C54 1.382(6) .
C53 C52 1.387(6) .
C53 C57 1.500(7) .
C62 C63 1.392(6) .
C62 H62 0.9300 .
C56 C55 1.393(6) .
C56 H56 0.9300 .
C66 H66 0.9300 .
C43 C44 1.385(6) .
C43 C42 1.399(6) .
C43 C47 1.499(6) .
C46 C45 1.389(6) .
C46 C41 1.399(5) .
C46 H46 0.9300 .
C63 C64 1.383(6) .
C63 C67 1.498(6) .
C41 C42 1.400(6) .
C41 B1 1.641(6) .
C54 C55 1.382(6) .
C54 H54 0.9300 .
C58 C55 1.494(6) .
C52 H52 0.9300 .
C42 H42 0.9300 .
C44 C45 1.384(6) .
C44 H44 0.9300 .
C45 C48 1.498(6) .
C64 H64 0.9300 .
C31 C32 1.396(5) .
C31 C36 1.396(6) .
C31 B1 1.647(6) .
C32 C33 1.392(6) .
C32 H32 0.9300 .
C33 C34 1.388(6) .
C33 C37 1.494(6) .
C34 C35 1.385(6) .
C34 H34 0.9300 .
C35 C36 1.391(6) .
C35 C38 1.498(6) .
C36 H36 0.9300 .
C37 F3A 1.361(9) .
C37 F3 1.386(10) .
Re1 C23 1.924(4) .
Re1 C21 1.925(6) .
Re1 C22 1.939(5) .
Re1 N1 2.171(3) .
Re1 N2 2.181(3) .
Re1 N3 2.257(4) .
O22 C22 1.136(6) .
O23 C23 1.151(5) .
O21 C21 1.141(7) .
N3 C12 1.328(5) .
N3 C20 1.387(6) .
N2 C11 1.349(5) .
N2 C7 1.354(5) .
N1 C6 1.344(5) .
N1 C2 1.358(5) .
C18 C19 1.377(6) .
C18 C17 1.400(8) .
C18 H18 0.9300 .
C19 C20 1.408(6) .
C19 H19 0.9300 .
C6 C5 1.372(7) .
C6 H6 0.9300 .
C11 C10 1.380(6) .
C11 H11 0.9300 .
C2 C3 1.377(6) .
C2 C7 1.477(6) .
C17 C16 1.358(9) .
C17 H17 0.9300 .
C20 C15 1.424(6) .
C9 C10 1.368(7) .
C9 C8 1.384(7) .
C9 H9 0.9300 .
C3 C4 1.379(7) .
C3 H3 0.9300 .
C7 C8 1.388(6) .
C5 C4 1.380(7) .
C5 H5 0.9300 .
C15 C14 1.399(7) .
C15 C16 1.415(7) .
C16 H16 0.9300 .
C4 H4 0.9300 .
C10 H10 0.9300 .
C14 C13 1.353(8) .
C14 H14 0.9300 .
C12 C13 1.394(7) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C8 H8 0.9300 .
C70 C70 1.29(3) 2_677
C70 Cl1 1.521(14) .
C70 Cl1 1.577(15) 2_677
Cl1 C70 1.577(15) 2_677
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_4
C66 C61 C62 C63 2.3(5) . .
B1 C61 C62 C63 178.9(3) . .
C52 C51 C56 C55 1.9(6) . .
B1 C51 C56 C55 177.8(4) . .
C64 C65 C66 C61 0.7(6) . .
C68 C65 C66 C61 -176.6(4) . .
C62 C61 C66 C65 -2.0(6) . .
B1 C61 C66 C65 -178.7(4) . .
C61 C62 C63 C64 -1.4(6) . .
C61 C62 C63 C67 178.7(4) . .
C45 C46 C41 C42 1.3(6) . .
C45 C46 C41 B1 173.9(4) . .
C44 C43 C47 F8 101.3(5) . .
C42 C43 C47 F8 -77.0(6) . .
C44 C43 C47 F9 -20.0(6) . .
C42 C43 C47 F9 161.7(4) . .
C44 C43 C47 F7 -139.4(4) . .
C42 C43 C47 F7 42.3(6) . .
C52 C53 C54 C55 -0.1(6) . .
C57 C53 C54 C55 -179.8(4) . .
C54 C53 C52 C51 0.7(6) . .
C57 C53 C52 C51 -179.5(4) . .
C56 C51 C52 C53 -1.6(6) . .
B1 C51 C52 C53 -177.7(4) . .
C44 C43 C42 C41 -1.2(6) . .
C47 C43 C42 C41 177.1(4) . .
C46 C41 C42 C43 -0.2(6) . .
B1 C41 C42 C43 -173.0(3) . .
C42 C43 C44 C45 1.3(6) . .
C47 C43 C44 C45 -176.9(4) . .
C43 C44 C45 C46 -0.2(6) . .
C43 C44 C45 C48 178.4(4) . .
C41 C46 C45 C44 -1.2(6) . .
C41 C46 C45 C48 -179.8(4) . .
C64 C63 C67 F19 136.8(5) . .
C62 C63 C67 F19 -43.2(7) . .
C64 C63 C67 F20 -103.3(5) . .
C62 C63 C67 F20 76.7(5) . .
C64 C63 C67 F21 16.1(6) . .
C62 C63 C67 F21 -163.9(4) . .
C53 C54 C55 C56 0.4(6) . .
C53 C54 C55 C58 -178.8(4) . .
C51 C56 C55 C54 -1.4(6) . .
C51 C56 C55 C58 177.8(4) . .
F16 C58 C55 C54 138.2(6) . .
F17 C58 C55 C54 13.6(8) . .
F18 C58 C55 C54 -105.3(6) . .
F16 C58 C55 C56 -41.1(8) . .
F17 C58 C55 C56 -165.6(6) . .
F18 C58 C55 C56 75.4(7) . .
C44 C45 C48 F12 146.2(6) . .
C46 C45 C48 F12 -35.2(8) . .
C44 C45 C48 F10 16.5(7) . .
C46 C45 C48 F10 -164.9(5) . .
C44 C45 C48 F11 -96.2(6) . .
C46 C45 C48 F11 82.4(6) . .
C62 C63 C64 C65 0.0(6) . .
C67 C63 C64 C65 179.9(4) . .
C66 C65 C64 C63 0.4(6) . .
C68 C65 C64 C63 177.6(4) . .
C54 C53 C57 F15 98.9(5) . .
C52 C53 C57 F15 -80.9(6) . .
C54 C53 C57 F14 -21.4(7) . .
C52 C53 C57 F14 158.8(4) . .
C54 C53 C57 F13 -141.2(5) . .
C52 C53 C57 F13 39.0(6) . .
C36 C31 C32 C33 1.5(6) . .
B1 C31 C32 C33 175.0(4) . .
C31 C32 C33 C34 -0.2(7) . .
C31 C32 C33 C37 179.5(4) . .
C32 C33 C34 C35 -1.2(7) . .
C37 C33 C34 C35 179.0(4) . .
C33 C34 C35 C36 1.3(7) . .
C33 C34 C35 C38 -178.8(4) . .
C34 C35 C36 C31 0.1(6) . .
C38 C35 C36 C31 -179.9(4) . .
C32 C31 C36 C35 -1.5(6) . .
B1 C31 C36 C35 -175.1(4) . .
C34 C33 C37 F1 127.8(5) . .
C32 C33 C37 F1 -51.9(7) . .
C34 C33 C37 F2 -119.8(5) . .
C32 C33 C37 F2 60.4(6) . .
C34 C33 C37 F3A -28.0(10) . .
C32 C33 C37 F3A 152.2(9) . .
C34 C33 C37 F3 28.9(10) . .
C32 C33 C37 F3 -150.9(8) . .
C34 C35 C38 F5 -5.0(7) . .
C36 C35 C38 F5 175.0(5) . .
C34 C35 C38 F4 119.3(5) . .
C36 C35 C38 F4 -60.7(6) . .
C34 C35 C38 F6 -124.9(5) . .
C36 C35 C38 F6 55.1(5) . .
C66 C65 C68 F22 -48.5(7) . .
C64 C65 C68 F22 134.2(5) . .
C66 C65 C68 F24 -173.9(5) . .
C64 C65 C68 F24 8.8(7) . .
C66 C65 C68 F23 69.7(6) . .
C64 C65 C68 F23 -107.6(6) . .
C52 C51 B1 C61 85.6(4) . .
C56 C51 B1 C61 -90.1(4) . .
C52 C51 B1 C41 -37.4(5) . .
C56 C51 B1 C41 146.9(4) . .
C52 C51 B1 C31 -152.7(3) . .
C56 C51 B1 C31 31.6(5) . .
C62 C61 B1 C51 -88.5(4) . .
C66 C61 B1 C51 88.0(4) . .
C62 C61 B1 C41 32.6(5) . .
C66 C61 B1 C41 -150.9(3) . .
C62 C61 B1 C31 147.0(4) . .
C66 C61 B1 C31 -36.6(5) . .
C46 C41 B1 C51 148.8(4) . .
C42 C41 B1 C51 -39.0(5) . .
C46 C41 B1 C61 30.5(5) . .
C42 C41 B1 C61 -157.3(3) . .
C46 C41 B1 C31 -88.4(4) . .
C42 C41 B1 C31 83.8(4) . .
C32 C31 B1 C51 30.6(5) . .
C36 C31 B1 C51 -156.3(4) . .
C32 C31 B1 C61 149.7(4) . .
C36 C31 B1 C61 -37.2(5) . .
C32 C31 B1 C41 -89.2(4) . .
C36 C31 B1 C41 83.9(4) . .
C17 C18 C19 C20 0.0(7) . .
C2 N1 C6 C5 3.6(6) . .
Re1 N1 C6 C5 -172.4(4) . .
C7 N2 C11 C10 0.1(7) . .
Re1 N2 C11 C10 -179.9(3) . .
C6 N1 C2 C3 -5.0(6) . .
Re1 N1 C2 C3 171.4(3) . .
C6 N1 C2 C7 171.3(4) . .
Re1 N1 C2 C7 -12.3(4) . .
C19 C18 C17 C16 1.5(7) . .
C12 N3 C20 C19 170.5(4) . .
Re1 N3 C20 C19 -20.6(5) . .
C12 N3 C20 C15 -8.7(5) . .
Re1 N3 C20 C15 160.2(3) . .
C18 C19 C20 N3 177.9(4) . .
C18 C19 C20 C15 -2.9(6) . .
N1 C2 C3 C4 2.4(7) . .
C7 C2 C3 C4 -173.5(4) . .
C11 N2 C7 C8 0.4(6) . .
Re1 N2 C7 C8 -179.6(3) . .
C11 N2 C7 C2 -175.5(4) . .
Re1 N2 C7 C2 4.5(5) . .
N1 C2 C7 N2 5.1(5) . .
C3 C2 C7 N2 -178.8(4) . .
N1 C2 C7 C8 -170.7(4) . .
C3 C2 C7 C8 5.4(7) . .
N1 C6 C5 C4 0.3(8) . .
N3 C20 C15 C14 5.4(6) . .
C19 C20 C15 C14 -173.8(4) . .
N3 C20 C15 C16 -176.5(4) . .
C19 C20 C15 C16 4.3(6) . .
C18 C17 C16 C15 0.0(7) . .
C14 C15 C16 C17 175.1(5) . .
C20 C15 C16 C17 -2.9(7) . .
C2 C3 C4 C5 1.5(8) . .
C6 C5 C4 C3 -2.8(8) . .
C8 C9 C10 C11 0.6(7) . .
N2 C11 C10 C9 -0.6(7) . .
C16 C15 C14 C13 -176.8(4) . .
C20 C15 C14 C13 1.2(7) . .
C20 N3 C12 C13 5.7(6) . .
Re1 N3 C12 C13 -164.3(3) . .
C15 C14 C13 C12 -4.2(7) . .
N3 C12 C13 C14 0.7(7) . .
C10 C9 C8 C7 -0.1(7) . .
N2 C7 C8 C9 -0.4(6) . .
C2 C7 C8 C9 175.2(4) . .
Cl1 C70 Cl1 C70 -0.002(3) 2_677 2_677
