#------------------------------------------------------------------------------
#$Date: 2026-04-04 21:26:14 +0200 (Sat 04 de Apr de 2026) $
#$Revision: 305268 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/08/7720819.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_7720819
loop_
_publ_author_name
'Kramer, Wesley W.'
'Sheridan, Thomas R.'
'Pérez-Vázquez, Jorge'
'Boivin, Christophe A.'
'Browne, Amanda M.'
'Logan, Catherine G.'
'Sanders, Brian C.'
_publ_section_title
;
 Pendant-cation assisted spontaneous axial halide substitution in group 7
 M(L)(CO)₃X complexes.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5197
_journal_page_last               5209
_journal_paper_doi               10.1039/d5dt02433a
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C23H31N5O3Re2+ 3(F6P-) 0.5(H3C2N) 0.5(H10C2O)'
_chemical_formula_sum            'C28 H40.5 F18 N6.5 O3.5 P3 Re'
_chemical_formula_weight         1145.28
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2025-10-15 deposited with the CCDC.	2026-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                113.8926(17)
_cell_angle_beta                 96.814(2)
_cell_angle_gamma                111.3674(18)
_cell_formula_units_Z            2
_cell_length_a                   13.0356(6)
_cell_length_b                   13.2377(6)
_cell_length_c                   14.7412(7)
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.05
_cell_measurement_theta_min      2.24
_cell_volume                     2057.32(18)
_computing_cell_refinement       'SAINT v8.38A (Bruker-AXS, 2013)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker-AXS, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0653
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            60104
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.384
_diffrn_reflns_theta_min         2.243
_diffrn_source                   'I\mS HB micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.193
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.6088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1128
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Et2O/MeCN+ tetrabutylammonium hexafluorophosphate'
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.432
_refine_diff_density_min         -1.097
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         19968
_refine_ls_number_restraints     1498
_refine_ls_restrained_S_all      2.507
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0233P)²+1.2926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0717
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15842
_reflns_number_total             19968
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02433a2.cif
_cod_data_source_block           P17338
_cod_original_cell_volume        2057.32(17)
_cod_original_formula_sum        'C28 H40.50 F18 N6.50 O3.50 P3 Re'
_cod_database_code               7720819
_shelx_shelxl_version_number     2016/6
_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. 
;
_shelx_estimated_absorpt_t_min   0.401
_shelx_estimated_absorpt_t_max   0.741
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
Re1 Re 0.59114(2) 0.41224(2) 0.16091(2) 0.01663(2) Uani 1 1 d D . . . .
N1 N 0.57656(16) 0.28374(16) 0.22034(14) 0.0163(3) Uani 1 1 d . . . . .
C1 C 0.54044(19) 0.16158(19) 0.16122(17) 0.0189(4) Uani 1 1 d . . . . .
H1 H 0.517099 0.126778 0.087385 0.023 Uiso 1 1 calc R U . . .
C2 C 0.53579(19) 0.08417(19) 0.20333(17) 0.0191(4) Uani 1 1 d . . . . .
H2 H 0.507849 -0.002207 0.158878 0.023 Uiso 1 1 calc R U . . .
C3 C 0.57205(18) 0.13357(19) 0.31032(17) 0.0172(4) Uani 1 1 d . . . . .
C31 C 0.57168(18) 0.05676(19) 0.36281(18) 0.0182(4) Uani 1 1 d . . . . .
H31A H 0.504622 -0.026471 0.320121 0.022 Uiso 1 1 calc R U . . .
H31B H 0.560706 0.095791 0.431626 0.022 Uiso 1 1 calc R U . . .
N3 N 0.68125(16) 0.04162(16) 0.37893(15) 0.0185(3) Uani 1 1 d . . . . .
C32 C 0.6820(2) -0.0515(2) 0.2789(2) 0.0289(5) Uani 1 1 d . . . . .
H32A H 0.751916 -0.062249 0.291403 0.043 Uiso 1 1 calc R U . . .
H32B H 0.681430 -0.022377 0.227497 0.043 Uiso 1 1 calc R U . . .
H32C H 0.613138 -0.131035 0.252164 0.043 Uiso 1 1 calc R U . . .
C33 C 0.6819(2) -0.0034(2) 0.4573(2) 0.0281(5) Uani 1 1 d . . . . .
H33A H 0.612198 -0.082055 0.430984 0.042 Uiso 1 1 calc R U . . .
H33B H 0.682877 0.058315 0.523361 0.042 Uiso 1 1 calc R U . . .
H33C H 0.750974 -0.015725 0.468753 0.042 Uiso 1 1 calc R U . . .
C34 C 0.7885(2) 0.1620(2) 0.4205(2) 0.0269(5) Uani 1 1 d . . . . .
H34A H 0.857195 0.149957 0.435409 0.040 Uiso 1 1 calc R U . . .
H34B H 0.787321 0.224402 0.484794 0.040 Uiso 1 1 calc R U . . .
H34C H 0.791138 0.190190 0.368348 0.040 Uiso 1 1 calc R U . . .
C4 C 0.60719(19) 0.25970(19) 0.37197(17) 0.0178(4) Uani 1 1 d . . . . .
H4 H 0.631136 0.296142 0.445937 0.021 Uiso 1 1 calc R U . . .
C5 C 0.60724(18) 0.33171(18) 0.32572(16) 0.0158(4) Uani 1 1 d . . . . .
N2 N 0.63295(17) 0.52165(17) 0.32895(14) 0.0203(4) Uani 1 1 d . . . . .
C6 C 0.63742(19) 0.46420(19) 0.38633(16) 0.0169(4) Uani 1 1 d . . . . .
C7 C 0.66565(19) 0.52612(19) 0.49448(17) 0.0187(4) Uani 1 1 d . . . . .
H7 H 0.666826 0.483271 0.532696 0.022 Uiso 1 1 calc R U . . .
C8 C 0.6922(2) 0.6511(2) 0.54661(17) 0.0195(4) Uani 1 1 d . . . . .
C41 C 0.72245(19) 0.7222(2) 0.66344(17) 0.0198(4) Uani 1 1 d . . . . .
H41A H 0.675587 0.666260 0.687443 0.024 Uiso 1 1 calc R U . . .
H41B H 0.700663 0.790509 0.681424 0.024 Uiso 1 1 calc R U . . .
N4 N 0.84967(16) 0.77641(17) 0.72217(14) 0.0193(4) Uani 1 1 d . . . . .
C42 C 0.8790(2) 0.6759(2) 0.7203(2) 0.0302(6) Uani 1 1 d . . . . .
H42A H 0.865572 0.616833 0.647927 0.045 Uiso 1 1 calc R U . . .
H42B H 0.829944 0.632646 0.751279 0.045 Uiso 1 1 calc R U . . .
H42C H 0.960725 0.712799 0.760475 0.045 Uiso 1 1 calc R U . . .
C43 C 0.8710(2) 0.8655(2) 0.83341(18) 0.0295(5) Uani 1 1 d . . . . .
H43A H 0.819696 0.822313 0.863138 0.044 Uiso 1 1 calc R U . . .
H43B H 0.855280 0.933519 0.836153 0.044 Uiso 1 1 calc R U . . .
H43C H 0.951974 0.899079 0.873728 0.044 Uiso 1 1 calc R U . . .
C44 C 0.9260(2) 0.8446(3) 0.6774(2) 0.0354(6) Uani 1 1 d . . . . .
H44A H 1.006657 0.887478 0.722038 0.053 Uiso 1 1 calc R U . . .
H44B H 0.902347 0.905474 0.673491 0.053 Uiso 1 1 calc R U . . .
H44C H 0.918975 0.785741 0.607107 0.053 Uiso 1 1 calc R U . . .
C9 C 0.6858(3) 0.7083(2) 0.48729(19) 0.0307(6) Uani 1 1 d . . . . .
H9 H 0.701615 0.793044 0.520154 0.037 Uiso 1 1 calc R U . . .
C10 C 0.6564(3) 0.6417(2) 0.38009(19) 0.0317(6) Uani 1 1 d . . . . .
H10 H 0.652578 0.682539 0.340548 0.038 Uiso 1 1 calc R U . . .
C11 C 0.6100(2) 0.5420(2) 0.12581(18) 0.0238(5) Uani 1 1 d . . . . .
O1 O 0.61869(18) 0.61930(17) 0.10522(15) 0.0341(4) Uani 1 1 d . . . . .
C12 C 0.5634(2) 0.3027(2) 0.01660(18) 0.0223(4) Uani 1 1 d . . . . .
O2 O 0.54927(17) 0.23779(16) -0.06903(13) 0.0294(4) Uani 1 1 d . . . . .
C13 C 0.4276(2) 0.3637(2) 0.12790(18) 0.0250(5) Uani 1 1 d . . . . .
O3 O 0.33052(17) 0.33199(19) 0.10594(16) 0.0362(4) Uani 1 1 d . . . . .
N5 N 0.7719(8) 0.464(2) 0.2072(12) 0.020(2) Uani 0.52(3) 1 d D U P A 1
C51 C 0.8678(7) 0.4941(13) 0.2255(9) 0.0281(19) Uani 0.52(3) 1 d D U P A 1
C52 C 0.9913(7) 0.5322(16) 0.2516(11) 0.046(2) Uani 0.52(3) 1 d D U P A 1
H52A H 1.008361 0.482268 0.191029 0.070 Uiso 0.52(3) 1 calc R U P A 1
H52B H 1.015938 0.520131 0.310299 0.070 Uiso 0.52(3) 1 calc R U P A 1
H52C H 1.033159 0.620018 0.271251 0.070 Uiso 0.52(3) 1 calc R U P A 1
N5B N 0.7703(9) 0.451(2) 0.1855(14) 0.023(2) Uani 0.48(3) 1 d D U P A 2
C51B C 0.8621(8) 0.4640(12) 0.1928(14) 0.034(2) Uani 0.48(3) 1 d D U P A 2
C52B C 0.9812(7) 0.4841(13) 0.2002(17) 0.049(4) Uani 0.48(3) 1 d D U P A 2
H52D H 1.013819 0.533863 0.167015 0.074 Uiso 0.48(3) 1 calc R U P A 2
H52E H 0.982063 0.403968 0.164766 0.074 Uiso 0.48(3) 1 calc R U P A 2
H52F H 1.027755 0.528097 0.273902 0.074 Uiso 0.48(3) 1 calc R U P A 2
P1 P 0.63047(6) 0.33531(6) 0.68212(5) 0.02573(13) Uani 1 1 d D . . B 2
F11 F 0.52993(13) 0.25353(14) 0.57048(12) 0.0309(3) Uani 1 1 d D . . B 2
F12 F 0.63353(17) 0.21122(15) 0.67008(15) 0.0470(5) Uani 1 1 d D . . B 2
F13 F 0.73009(16) 0.41566(16) 0.79052(13) 0.0455(4) Uani 1 1 d D . . B 2
F14 F 0.62282(17) 0.45600(15) 0.68909(14) 0.0423(4) Uani 1 1 d D . . B 2
F15 F 0.53353(17) 0.31456(18) 0.73817(14) 0.0475(5) Uani 1 1 d D . . B 2
F16 F 0.72441(14) 0.35492(16) 0.62280(13) 0.0382(4) Uani 1 1 d D . . B 2
P2 P 0.77628(6) 0.06892(7) 0.05346(5) 0.03204(15) Uani 1 1 d . . . C 2
F21 F 0.83512(16) -0.01858(18) 0.05379(15) 0.0468(4) Uani 1 1 d . . . C 2
F22 F 0.65997(14) -0.02473(16) 0.05792(12) 0.0392(4) Uani 1 1 d . . . C 2
F23 F 0.71779(19) 0.1554(2) 0.05189(17) 0.0550(5) Uani 1 1 d . . . C 2
F24 F 0.89345(15) 0.16184(19) 0.04894(15) 0.0492(5) Uani 1 1 d . . . C 2
F25 F 0.82332(16) 0.14287(17) 0.17778(13) 0.0491(5) Uani 1 1 d . . . C 2
F26 F 0.72976(16) -0.0056(2) -0.07104(13) 0.0480(5) Uani 1 1 d . . . C 2
P3 P 0.9857(3) 0.5041(3) 0.4859(2) 0.0336(6) Uani 0.5 1 d D U P D -1
F31 F 0.9119(8) 0.4015(8) 0.3678(5) 0.0516(19) Uani 0.5 1 d D U P D -1
F32 F 0.9477(7) 0.6006(7) 0.4745(6) 0.0584(19) Uani 0.5 1 d D U P D -1
F35 F 0.8747(6) 0.4532(8) 0.5205(6) 0.0349(12) Uani 0.5 1 d D U P D -1
F33 F 1.0601(7) 0.6043(7) 0.6052(5) 0.053(2) Uani 0.5 1 d D U P D -1
F34 F 1.0239(6) 0.4087(6) 0.4998(6) 0.0502(15) Uani 0.5 1 d D U P D -1
F36 F 1.0974(6) 0.5534(7) 0.4521(6) 0.063(2) Uani 0.5 1 d D U P D -1
P4 P 0.95095(19) 0.8711(2) 0.4010(2) 0.0317(6) Uani 0.381(3) 1 d D U P E -1
F41 F 0.9446(5) 0.9792(5) 0.3820(6) 0.0521(16) Uani 0.381(3) 1 d D U P E -1
F42 F 0.8726(4) 0.8929(4) 0.4745(4) 0.0417(12) Uani 0.381(3) 1 d D U P E -1
F43 F 0.9529(5) 0.7658(5) 0.4260(4) 0.0533(15) Uani 0.381(3) 1 d D U P E -1
F44 F 1.0315(6) 0.8539(7) 0.3311(6) 0.074(2) Uani 0.381(3) 1 d D U P E -1
F45 F 0.8366(5) 0.7730(6) 0.3043(6) 0.0456(16) Uani 0.381(3) 1 d D U P E -1
F46 F 1.0621(4) 0.9712(5) 0.5017(5) 0.071(2) Uani 0.381(3) 1 d D U P E -1
P4B P 0.9706(6) 0.8711(6) 0.3653(6) 0.0285(16) Uani 0.119(3) 1 d D U P E -2
F41B F 0.9815(18) 0.8836(15) 0.2650(10) 0.080(6) Uani 0.119(3) 1 d D U P E -2
F42B F 0.9011(17) 0.947(2) 0.3846(19) 0.087(7) Uani 0.119(3) 1 d D U P E -2
F43B F 0.9617(17) 0.8679(17) 0.4713(10) 0.076(6) Uani 0.119(3) 1 d D U P E -2
F44B F 1.0454(18) 0.7965(19) 0.3533(19) 0.075(6) Uani 0.119(3) 1 d D U P E -2
F45B F 0.8592(15) 0.7447(15) 0.2991(16) 0.070(7) Uani 0.119(3) 1 d D U P E -2
F46B F 1.0876(9) 0.9927(11) 0.4300(12) 0.049(4) Uani 0.119(3) 1 d D U P E -2
O2S O 0.9382(6) 0.7168(6) 0.1827(5) 0.089(2) Uani 0.5 1 d D . P E 2
C21S C 0.9117(8) 0.7470(10) 0.0991(7) 0.060(2) Uani 0.5 1 d D . P E 2
H21A H 0.844999 0.766153 0.100390 0.072 Uiso 0.5 1 calc R U P E 2
H21B H 0.979585 0.818021 0.105340 0.072 Uiso 0.5 1 calc R U P E 2
C22S C 0.8835(13) 0.6320(13) 0.0045(9) 0.079(4) Uani 0.5 1 d D . P E 2
H22A H 0.864115 0.641079 -0.057159 0.119 Uiso 0.5 1 calc R U P E 2
H22B H 0.950465 0.614674 0.006123 0.119 Uiso 0.5 1 calc R U P E 2
H22C H 0.817043 0.563256 0.001215 0.119 Uiso 0.5 1 calc R U P E 2
C23S C 0.9491(11) 0.8131(9) 0.2830(8) 0.089(4) Uani 0.5 1 d D . P E 2
H23A H 0.874336 0.816336 0.282468 0.107 Uiso 0.5 1 calc R U P E 2
H23B H 1.008699 0.895179 0.298212 0.107 Uiso 0.5 1 calc R U P E 2
C24S C 0.9844(10) 0.7795(8) 0.3648(8) 0.073(3) Uani 0.5 1 d D . P E 2
H24A H 0.992893 0.842095 0.433951 0.109 Uiso 0.5 1 calc R U P E 2
H24B H 0.924740 0.698147 0.348718 0.109 Uiso 0.5 1 calc R U P E 2
H24C H 1.058449 0.776607 0.364386 0.109 Uiso 0.5 1 calc R U P E 2
N3S N 0.919(3) 0.557(3) 0.0433(19) 0.093(12) Uani 0.253(14) 1 d D U P F -1
C31S C 0.9078(18) 0.641(3) 0.054(2) 0.077(10) Uani 0.253(14) 1 d D U P F -1
C32S C 0.894(3) 0.748(4) 0.061(3) 0.145(17) Uani 0.253(14) 1 d D U P F -1
H32D H 0.931659 0.775117 0.015161 0.218 Uiso 0.253(14) 1 calc R U P F -1
H32E H 0.930711 0.816417 0.133086 0.218 Uiso 0.253(14) 1 calc R U P F -1
H32F H 0.811676 0.725922 0.038730 0.218 Uiso 0.253(14) 1 calc R U P F -1
N3T N 0.9572(18) 0.5053(16) 0.0062(19) 0.088(8) Uani 0.247(14) 1 d D . P E -2
C31T C 0.907(2) 0.560(3) 0.0171(15) 0.053(6) Uani 0.247(14) 1 d D . P E -2
C32T C 0.854(3) 0.642(3) 0.034(3) 0.078(10) Uani 0.247(14) 1 d D . P E -2
H32G H 0.798560 0.615051 -0.032147 0.117 Uiso 0.247(14) 1 calc R U P F -2
H32H H 0.914543 0.726989 0.059092 0.117 Uiso 0.247(14) 1 calc R U P F -2
H32I H 0.814188 0.640965 0.085736 0.117 Uiso 0.247(14) 1 calc R U P F -2
N1S N 0.2853(3) 0.0108(2) 0.3126(2) 0.0456(7) Uani 1 1 d D . . . .
C11S C 0.2525(2) -0.0843(3) 0.2431(2) 0.0300(5) Uani 1 1 d D . . . .
C12S C 0.2120(3) -0.2058(3) 0.1525(2) 0.0443(8) Uani 1 1 d D . . . .
H12A H 0.171519 -0.207884 0.090771 0.066 Uiso 1 1 calc R U . . .
H12B H 0.158698 -0.269713 0.164923 0.066 Uiso 1 1 calc R U . . .
H12C H 0.278408 -0.221419 0.140720 0.066 Uiso 1 1 calc R U . . .
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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C13 Re1 C12 88.01(10) . . ?
C13 Re1 C11 88.40(10) . . ?
C12 Re1 C11 88.55(9) . . ?
C13 Re1 N5 175.9(6) . . ?
C12 Re1 N5 94.9(4) . . ?
C11 Re1 N5 94.6(7) . . ?
C13 Re1 N5B 174.8(6) . . ?
C12 Re1 N5B 87.2(5) . . ?
C11 Re1 N5B 93.5(8) . . ?
C13 Re1 N1 92.62(9) . . ?
C12 Re1 N1 98.48(8) . . ?
C11 Re1 N1 172.92(8) . . ?
N5 Re1 N1 84.0(7) . . ?
N5B Re1 N1 86.0(8) . . ?
C13 Re1 N2 96.28(9) . . ?
C12 Re1 N2 172.18(8) . . ?
C11 Re1 N2 98.07(8) . . ?
N5 Re1 N2 80.5(4) . . ?
N5B Re1 N2 88.3(5) . . ?
N1 Re1 N2 74.85(7) . . ?
C1 N1 C5 117.96(18) . . ?
C1 N1 Re1 125.11(14) . . ?
C5 N1 Re1 116.93(13) . . ?
N1 C1 C2 122.8(2) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 119.4(2) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 117.99(19) . . ?
C2 C3 C31 123.03(19) . . ?
C4 C3 C31 118.95(19) . . ?
C3 C31 N3 114.27(17) . . ?
C3 C31 H31A 108.7 . . ?
N3 C31 H31A 108.7 . . ?
C3 C31 H31B 108.7 . . ?
N3 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C32 N3 C33 109.34(18) . . ?
C32 N3 C34 109.0(2) . . ?
C33 N3 C34 108.70(18) . . ?
C32 N3 C31 110.69(17) . . ?
C33 N3 C31 107.16(18) . . ?
C34 N3 C31 111.90(17) . . ?
N3 C32 H32A 109.5 . . ?
N3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C33 H33A 109.5 . . ?
N3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C34 H34A 109.5 . . ?
N3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C5 C4 C3 120.0(2) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
N1 C5 C4 121.74(19) . . ?
N1 C5 C6 115.57(17) . . ?
C4 C5 C6 122.68(19) . . ?
C10 N2 C6 117.80(19) . . ?
C10 N2 Re1 125.15(15) . . ?
C6 N2 Re1 117.04(14) . . ?
N2 C6 C7 121.81(19) . . ?
N2 C6 C5 115.31(18) . . ?
C7 C6 C5 122.86(18) . . ?
C6 C7 C8 119.8(2) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C9 C8 C7 117.9(2) . . ?
C9 C8 C41 120.09(19) . . ?
C7 C8 C41 121.9(2) . . ?
C8 C41 N4 114.28(18) . . ?
C8 C41 H41A 108.7 . . ?
N4 C41 H41A 108.7 . . ?
C8 C41 H41B 108.7 . . ?
N4 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
C44 N4 C43 108.7(2) . . ?
C44 N4 C42 109.8(2) . . ?
C43 N4 C42 108.50(18) . . ?
C44 N4 C41 111.33(18) . . ?
C43 N4 C41 107.95(18) . . ?
C42 N4 C41 110.52(17) . . ?
N4 C42 H42A 109.5 . . ?
N4 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N4 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N4 C43 H43A 109.5 . . ?
N4 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N4 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N4 C44 H44A 109.5 . . ?
N4 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N4 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C10 C9 C8 119.6(2) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
N2 C10 C9 123.1(2) . . ?
N2 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
O1 C11 Re1 178.3(2) . . ?
O2 C12 Re1 178.5(2) . . ?
O3 C13 Re1 178.0(2) . . ?
C51 N5 Re1 174.5(18) . . ?
N5 C51 C52 178.4(16) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51B N5B Re1 175.6(16) . . ?
N5B C51B C52B 177.7(19) . . ?
C51B C52B H52D 109.5 . . ?
C51B C52B H52E 109.5 . . ?
H52D C52B H52E 109.5 . . ?
C51B C52B H52F 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
F13 P1 F15 91.35(11) . . ?
F13 P1 F16 90.39(10) . . ?
F15 P1 F16 178.16(10) . . ?
F13 P1 F12 91.32(10) . . ?
F15 P1 F12 89.97(11) . . ?
F16 P1 F12 90.60(11) . . ?
F13 P1 F14 91.33(10) . . ?
F15 P1 F14 90.01(10) . . ?
F16 P1 F14 89.34(10) . . ?
F12 P1 F14 177.36(11) . . ?
F13 P1 F11 179.21(11) . . ?
F15 P1 F11 89.44(10) . . ?
F16 P1 F11 88.82(9) . . ?
F12 P1 F11 88.73(9) . . ?
F14 P1 F11 88.62(9) . . ?
F25 P2 F26 179.61(12) . . ?
F25 P2 F23 91.04(12) . . ?
F26 P2 F23 89.34(11) . . ?
F25 P2 F22 89.69(9) . . ?
F26 P2 F22 90.41(10) . . ?
F23 P2 F22 90.39(11) . . ?
F25 P2 F24 90.33(10) . . ?
F26 P2 F24 89.56(11) . . ?
F23 P2 F24 90.20(11) . . ?
F22 P2 F24 179.41(11) . . ?
F25 P2 F21 89.53(11) . . ?
F26 P2 F21 90.09(11) . . ?
F23 P2 F21 179.40(11) . . ?
F22 P2 F21 89.82(10) . . ?
F24 P2 F21 89.59(11) . . ?
F32 P3 F34 178.8(6) . . ?
F32 P3 F31 91.7(4) . . ?
F34 P3 F31 89.3(4) . . ?
F32 P3 F36 91.5(4) . . ?
F34 P3 F36 89.2(4) . . ?
F31 P3 F36 90.9(5) . . ?
F32 P3 F35 89.7(4) . . ?
F34 P3 F35 89.7(4) . . ?
F31 P3 F35 89.3(5) . . ?
F36 P3 F35 178.8(4) . . ?
F32 P3 F33 89.8(4) . . ?
F34 P3 F33 89.2(4) . . ?
F31 P3 F33 178.4(6) . . ?
F36 P3 F33 89.5(5) . . ?
F35 P3 F33 90.3(5) . . ?
F44 P4 F43 92.1(4) . . ?
F44 P4 F42 178.1(4) . . ?
F43 P4 F42 88.7(3) . . ?
F44 P4 F45 92.4(4) . . ?
F43 P4 F45 91.0(4) . . ?
F42 P4 F45 89.3(4) . . ?
F44 P4 F41 91.8(4) . . ?
F43 P4 F41 176.0(4) . . ?
F42 P4 F41 87.3(3) . . ?
F45 P4 F41 89.6(4) . . ?
F44 P4 F46 90.3(4) . . ?
F43 P4 F46 89.3(3) . . ?
F42 P4 F46 88.0(3) . . ?
F45 P4 F46 177.2(4) . . ?
F41 P4 F46 90.0(4) . . ?
C23S P4B C24S 79.8(8) . . ?
C23S P4B F42B 109.5(12) . . ?
C24S P4B F42B 149.1(12) . . ?
C23S P4B F45B 56.1(12) . . ?
C24S P4B F45B 67.2(11) . . ?
F42B P4B F45B 93.0(11) . . ?
C23S P4B F46B 122.1(11) . . ?
C24S P4B F46B 109.2(8) . . ?
F42B P4B F46B 91.1(10) . . ?
F45B P4B F46B 175.9(11) . . ?
C23S P4B F41B 40.7(8) . . ?
C24S P4B F41B 113.6(10) . . ?
F42B P4B F41B 89.2(10) . . ?
F45B P4B F41B 91.0(10) . . ?
F46B P4B F41B 88.9(8) . . ?
C23S P4B F43B 143.0(10) . . ?
C24S P4B F43B 69.9(9) . . ?
F42B P4B F43B 88.1(11) . . ?
F45B P4B F43B 91.8(10) . . ?
F46B P4B F43B 88.5(8) . . ?
F41B P4B F43B 176.2(10) . . ?
C23S P4B F44B 74.3(11) . . ?
C24S P4B F44B 29.8(9) . . ?
F42B P4B F44B 176.2(12) . . ?
F45B P4B F44B 88.8(11) . . ?
F46B P4B F44B 87.1(9) . . ?
F41B P4B F44B 94.1(11) . . ?
F43B P4B F44B 88.5(10) . . ?
C23S F41B P4B 42.6(7) . . ?
P4B F43B C24S 46.3(6) . . ?
C24S F44B P4B 52.9(11) . . ?
C24S F44B C23S 65.6(16) . . ?
P4B F44B C23S 38.2(5) . . ?
C23S F45B P4B 42.7(6) . . ?
C23S F45B C24S 62.4(9) . . ?
P4B F45B C24S 48.2(6) . . ?
C23S O2S C21S 110.1(8) . . ?
C32T C21S C22S 23.9(14) . . ?
C32T C21S O2S 95(2) . . ?
C22S C21S O2S 102.0(10) . . ?
C32T C21S H21A 93.8 . . ?
C22S C21S H21A 111.4 . . ?
O2S C21S H21A 111.4 . . ?
C32T C21S H21B 134.5 . . ?
C22S C21S H21B 111.4 . . ?
O2S C21S H21B 111.4 . . ?
H21A C21S H21B 109.2 . . ?
C32T C22S C31T 103(4) . . ?
C32T C22S C21S 51(4) . . ?
C31T C22S C21S 116.1(14) . . ?
C32T C22S H22A 114.4 . . ?
C31T C22S H22A 132.8 . . ?
C21S C22S H22A 109.5 . . ?
C32T C22S H22B 135.9 . . ?
C31T C22S H22B 44.0 . . ?
C21S C22S H22B 109.5 . . ?
H22A C22S H22B 109.5 . . ?
C32T C22S H22C 59.7 . . ?
C31T C22S H22C 66.4 . . ?
C21S C22S H22C 109.5 . . ?
H22A C22S H22C 109.5 . . ?
H22B C22S H22C 109.5 . . ?
F41B C23S P4B 96.7(11) . . ?
F41B C23S F45B 145(2) . . ?
P4B C23S F45B 81.2(13) . . ?
F41B C23S O2S 94.6(13) . . ?
P4B C23S O2S 162.2(11) . . ?
F45B C23S O2S 97.2(11) . . ?
F41B C23S C24S 138.8(15) . . ?
P4B C23S C24S 56.3(7) . . ?
F45B C23S C24S 67.9(12) . . ?
O2S C23S C24S 106.6(8) . . ?
F41B C23S F44B 116.7(18) . . ?
P4B C23S F44B 67.5(9) . . ?
F45B C23S F44B 95.2(14) . . ?
O2S C23S F44B 95.1(9) . . ?
C24S C23S F44B 28.7(8) . . ?
F41B C23S H23A 93.8 . . ?
P4B C23S H23A 82.5 . . ?
F45B C23S H23A 50.9 . . ?
O2S C23S H23A 110.4 . . ?
C24S C23S H23A 110.4 . . ?
F44B C23S H23A 138.6 . . ?
F41B C23S H23B 28.4 . . ?
P4B C23S H23B 75.1 . . ?
F45B C23S H23B 151.0 . . ?
O2S C23S H23B 110.4 . . ?
C24S C23S H23B 110.4 . . ?
F44B C23S H23B 91.1 . . ?
H23A C23S H23B 108.6 . . ?
F44B C24S P4B 97.2(16) . . ?
F44B C24S C23S 86(2) . . ?
P4B C24S C23S 43.8(6) . . ?
F44B C24S F45B 132(2) . . ?
P4B C24S F45B 64.6(8) . . ?
C23S C24S F45B 49.7(10) . . ?
F44B C24S F43B 125(2) . . ?
P4B C24S F43B 63.8(8) . . ?
C23S C24S F43B 105.0(9) . . ?
F45B C24S F43B 88.0(11) . . ?
F44B C24S H24A 110.7 . . ?
P4B C24S H24A 65.8 . . ?
C23S C24S H24A 109.5 . . ?
F45B C24S H24A 101.6 . . ?
F43B C24S H24A 14.7 . . ?
F44B C24S H24B 128.6 . . ?
P4B C24S H24B 128.2 . . ?
C23S C24S H24B 109.5 . . ?
F45B C24S H24B 66.4 . . ?
F43B C24S H24B 98.9 . . ?
H24A C24S H24B 109.5 . . ?
F44B C24S H24C 25.5 . . ?
P4B C24S H24C 120.9 . . ?
C23S C24S H24C 109.5 . . ?
F45B C24S H24C 147.8 . . ?
F43B C24S H24C 123.7 . . ?
H24A C24S H24C 109.5 . . ?
H24B C24S H24C 109.5 . . ?
N3S C31S C32S 175(3) . . ?
C31S C32S H32D 109.5 . . ?
C31S C32S H32E 109.5 . . ?
H32D C32S H32E 109.5 . . ?
C31S C32S H32F 109.5 . . ?
H32D C32S H32F 109.5 . . ?
H32E C32S H32F 109.5 . . ?
N3T C31T C22S 151(3) . . ?
N3T C31T C32T 174(3) . . ?
C22S C31T C32T 24.3(13) . . ?
C22S C32T C21S 105(5) . . ?
C22S C32T C31T 52(3) . . ?
C21S C32T C31T 117(3) . . ?
C22S C32T H32G 80.8 . . ?
C21S C32T H32G 124.7 . . ?
C31T C32T H32G 109.5 . . ?
C22S C32T H32H 79.8 . . ?
C21S C32T H32H 27.7 . . ?
C31T C32T H32H 109.5 . . ?
H32G C32T H32H 109.5 . . ?
C22S C32T H32I 161.7 . . ?
C21S C32T H32I 82.1 . . ?
C31T C32T H32I 109.5 . . ?
H32G C32T H32I 109.5 . . ?
H32H C32T H32I 109.5 . . ?
N1S C11S C12S 178.7(4) . . ?
C11S C12S H12A 109.5 . . ?
C11S C12S H12B 109.5 . . ?
H12A C12S H12B 109.5 . . ?
C11S C12S H12C 109.5 . . ?
H12A C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?
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 C13 1.922(3) . ?
Re1 C12 1.922(2) . ?
Re1 C11 1.929(2) . ?
Re1 N5 2.133(8) . ?
Re1 N5B 2.151(8) . ?
Re1 N1 2.1699(17) . ?
Re1 N2 2.1746(18) . ?
N1 C1 1.343(3) . ?
N1 C5 1.358(3) . ?
C1 C2 1.385(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.379(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(3) . ?
C3 C31 1.506(3) . ?
C31 N3 1.518(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
N3 C32 1.495(3) . ?
N3 C33 1.499(3) . ?
N3 C34 1.501(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C4 C5 1.378(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.474(3) . ?
N2 C10 1.345(3) . ?
N2 C6 1.356(3) . ?
C6 C7 1.390(3) . ?
C7 C8 1.391(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(3) . ?
C8 C41 1.504(3) . ?
C41 N4 1.518(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
N4 C44 1.492(3) . ?
N4 C43 1.498(3) . ?
N4 C42 1.504(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C9 C10 1.379(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 O1 1.152(3) . ?
C12 O2 1.147(3) . ?
C13 O3 1.135(3) . ?
N5 C51 1.125(8) . ?
C51 C52 1.449(8) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
N5B C51B 1.129(9) . ?
C51B C52B 1.459(9) . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
P1 F13 1.5797(18) . ?
P1 F15 1.5917(18) . ?
P1 F16 1.5932(17) . ?
P1 F12 1.5953(17) . ?
P1 F14 1.5995(16) . ?
P1 F11 1.6153(16) . ?
P2 F25 1.5922(17) . ?
P2 F26 1.5946(17) . ?
P2 F23 1.596(2) . ?
P2 F22 1.5999(18) . ?
P2 F24 1.6038(19) . ?
P2 F21 1.607(2) . ?
P3 F32 1.587(5) . ?
P3 F34 1.590(5) . ?
P3 F31 1.593(6) . ?
P3 F36 1.593(7) . ?
P3 F35 1.598(7) . ?
P3 F33 1.601(6) . ?
P4 F44 1.567(6) . ?
P4 F43 1.587(5) . ?
P4 F42 1.589(5) . ?
P4 F45 1.589(5) . ?
P4 F41 1.593(5) . ?
P4 F46 1.598(5) . ?
P4B C23S 1.070(12) . ?
P4B C24S 1.287(12) . ?
P4B F42B 1.547(11) . ?
P4B F45B 1.560(11) . ?
P4B F46B 1.565(10) . ?
P4B F41B 1.569(10) . ?
P4B F43B 1.597(10) . ?
P4B F44B 1.600(11) . ?
F41B C23S 1.029(16) . ?
F43B C24S 1.67(2) . ?
F44B C24S 0.80(2) . ?
F44B C23S 1.67(2) . ?
F45B C23S 1.31(2) . ?
F45B C24S 1.59(2) . ?
O2S C23S 1.458(10) . ?
O2S C21S 1.482(11) . ?
C21S C32T 1.18(4) . ?
C21S C22S 1.467(14) . ?
C21S H21A 0.9900 . ?
C21S H21B 0.9900 . ?
C22S C32T 0.62(2) . ?
C22S C31T 1.18(3) . ?
C22S H22A 0.9800 . ?
C22S H22B 0.9800 . ?
C22S H22C 0.9800 . ?
C23S C24S 1.522(13) . ?
C23S H23A 0.9900 . ?
C23S H23B 0.9900 . ?
C24S H24A 0.9800 . ?
C24S H24B 0.9800 . ?
C24S H24C 0.9800 . ?
N3S C31S 1.129(15) . ?
C31S C32S 1.458(15) . ?
C32S H32D 0.9800 . ?
C32S H32E 0.9800 . ?
C32S H32F 0.9800 . ?
N3T C31T 1.113(14) . ?
C31T C32T 1.453(14) . ?
C32T H32G 0.9800 . ?
C32T H32H 0.9800 . ?
C32T H32I 0.9800 . ?
N1S C11S 1.130(4) . ?
C11S C12S 1.457(4) . ?
C12S H12A 0.9800 . ?
C12S H12B 0.9800 . ?
C12S H12C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -1.4(3) . . . . ?
Re1 N1 C1 C2 178.16(16) . . . . ?
N1 C1 C2 C3 -1.6(3) . . . . ?
C1 C2 C3 C4 2.9(3) . . . . ?
C1 C2 C3 C31 -179.1(2) . . . . ?
C2 C3 C31 N3 87.4(3) . . . . ?
C4 C3 C31 N3 -94.5(2) . . . . ?
C3 C31 N3 C32 -76.9(2) . . . . ?
C3 C31 N3 C33 163.96(19) . . . . ?
C3 C31 N3 C34 44.9(3) . . . . ?
C2 C3 C4 C5 -1.3(3) . . . . ?
C31 C3 C4 C5 -179.4(2) . . . . ?
C1 N1 C5 C4 3.1(3) . . . . ?
Re1 N1 C5 C4 -176.51(16) . . . . ?
C1 N1 C5 C6 -175.42(19) . . . . ?
Re1 N1 C5 C6 5.0(2) . . . . ?
C3 C4 C5 N1 -1.8(3) . . . . ?
C3 C4 C5 C6 176.6(2) . . . . ?
C10 N2 C6 C7 -0.3(3) . . . . ?
Re1 N2 C6 C7 178.67(17) . . . . ?
C10 N2 C6 C5 178.1(2) . . . . ?
Re1 N2 C6 C5 -2.9(3) . . . . ?
N1 C5 C6 N2 -1.3(3) . . . . ?
C4 C5 C6 N2 -179.8(2) . . . . ?
N1 C5 C6 C7 177.0(2) . . . . ?
C4 C5 C6 C7 -1.5(3) . . . . ?
N2 C6 C7 C8 -1.1(3) . . . . ?
C5 C6 C7 C8 -179.4(2) . . . . ?
C6 C7 C8 C9 1.9(4) . . . . ?
C6 C7 C8 C41 179.5(2) . . . . ?
C9 C8 C41 N4 -96.4(3) . . . . ?
C7 C8 C41 N4 86.0(3) . . . . ?
C8 C41 N4 C44 48.9(3) . . . . ?
C8 C41 N4 C43 168.14(19) . . . . ?
C8 C41 N4 C42 -73.3(2) . . . . ?
C7 C8 C9 C10 -1.5(4) . . . . ?
C41 C8 C9 C10 -179.1(3) . . . . ?
C6 N2 C10 C9 0.8(4) . . . . ?
Re1 N2 C10 C9 -178.1(2) . . . . ?
C8 C9 C10 N2 0.1(5) . . . . ?
C24S P4B F41B C23S 36.6(18) . . . . ?
F42B P4B F41B C23S -121.8(18) . . . . ?
F45B P4B F41B C23S -28.9(18) . . . . ?
F46B P4B F41B C23S 147.0(17) . . . . ?
F44B P4B F41B C23S 60.0(18) . . . . ?
C23S P4B F43B C24S 37.1(19) . . . . ?
F42B P4B F43B C24S 157.8(11) . . . . ?
F45B P4B F43B C24S 64.9(11) . . . . ?
F46B P4B F43B C24S -111.0(9) . . . . ?
F44B P4B F43B C24S -23.9(10) . . . . ?
C23S P4B F44B C24S -97(2) . . . . ?
F45B P4B F44B C24S -42(2) . . . . ?
F46B P4B F44B C24S 138(2) . . . . ?
F41B P4B F44B C24S -133(2) . . . . ?
F43B P4B F44B C24S 50(2) . . . . ?
C24S P4B F44B C23S 97(2) . . . . ?
F45B P4B F44B C23S 55.0(12) . . . . ?
F46B P4B F44B C23S -124.5(11) . . . . ?
F41B P4B F44B C23S -35.9(10) . . . . ?
F43B P4B F44B C23S 146.9(11) . . . . ?
C24S P4B F45B C23S -93.0(13) . . . . ?
F42B P4B F45B C23S 111.5(14) . . . . ?
F41B P4B F45B C23S 22.3(13) . . . . ?
F43B P4B F45B C23S -160.3(13) . . . . ?
F44B P4B F45B C23S -71.8(14) . . . . ?
C23S P4B F45B C24S 93.0(13) . . . . ?
F42B P4B F45B C24S -155.5(12) . . . . ?
F41B P4B F45B C24S 115.2(11) . . . . ?
F43B P4B F45B C24S -67.3(11) . . . . ?
F44B P4B F45B C24S 21.2(11) . . . . ?
C23S O2S C21S C32T -147.2(14) . . . . ?
C23S O2S C21S C22S -170.2(10) . . . . ?
O2S C21S C22S C32T 74(5) . . . . ?
C32T C21S C22S C31T -86(5) . . . . ?
O2S C21S C22S C31T -13(2) . . . . ?
P4B F41B C23S F45B 84(3) . . . . ?
P4B F41B C23S O2S -166.3(15) . . . . ?
P4B F41B C23S C24S -44.5(17) . . . . ?
P4B F41B C23S F44B -68.2(11) . . . . ?
C24S P4B C23S F41B -146.3(17) . . . . ?
F42B P4B C23S F41B 64.3(19) . . . . ?
F45B P4B C23S F41B 144(2) . . . . ?
F46B P4B C23S F41B -40.0(19) . . . . ?
F43B P4B C23S F41B 178.6(18) . . . . ?
F44B P4B C23S F41B -116.2(18) . . . . ?
C24S P4B C23S F45B 69.3(13) . . . . ?
F42B P4B C23S F45B -80.1(14) . . . . ?
F46B P4B C23S F45B 175.6(13) . . . . ?
F41B P4B C23S F45B -144(2) . . . . ?
F43B P4B C23S F45B 34(2) . . . . ?
F44B P4B C23S F45B 99.4(14) . . . . ?
C24S P4B C23S O2S -17(4) . . . . ?
F42B P4B C23S O2S -166(4) . . . . ?
F45B P4B C23S O2S -86(4) . . . . ?
F46B P4B C23S O2S 89(4) . . . . ?
F41B P4B C23S O2S 129(5) . . . . ?
F43B P4B C23S O2S -52(5) . . . . ?
F44B P4B C23S O2S 13(4) . . . . ?
F42B P4B C23S C24S -149.4(12) . . . . ?
F45B P4B C23S C24S -69.3(13) . . . . ?
F46B P4B C23S C24S 106.3(11) . . . . ?
F41B P4B C23S C24S 146.3(17) . . . . ?
F43B P4B C23S C24S -35.2(19) . . . . ?
F44B P4B C23S C24S 30.1(9) . . . . ?
C24S P4B C23S F44B -30.1(9) . . . . ?
F42B P4B C23S F44B -179.5(13) . . . . ?
F45B P4B C23S F44B -99.4(14) . . . . ?
F46B P4B C23S F44B 76.2(12) . . . . ?
F41B P4B C23S F44B 116.2(18) . . . . ?
F43B P4B C23S F44B -65(2) . . . . ?
P4B F45B C23S F41B -89(2) . . . . ?
C24S F45B C23S F41B -146(2) . . . . ?
C24S F45B C23S P4B -57.2(8) . . . . ?
P4B F45B C23S O2S 162.1(11) . . . . ?
C24S F45B C23S O2S 105.0(8) . . . . ?
P4B F45B C23S C24S 57.2(8) . . . . ?
P4B F45B C23S F44B 66.3(9) . . . . ?
C24S F45B C23S F44B 9.1(10) . . . . ?
C21S O2S C23S F41B -31.9(17) . . . . ?
C21S O2S C23S P4B -161(4) . . . . ?
C21S O2S C23S F45B 114.9(13) . . . . ?
C21S O2S C23S C24S -176.1(9) . . . . ?
C21S O2S C23S F44B -149.3(11) . . . . ?
C24S F44B C23S F41B 147(2) . . . . ?
P4B F44B C23S F41B 86.2(14) . . . . ?
C24S F44B C23S P4B 60.4(17) . . . . ?
C24S F44B C23S F45B -17.8(19) . . . . ?
P4B F44B C23S F45B -78.3(13) . . . . ?
C24S F44B C23S O2S -115.6(18) . . . . ?
P4B F44B C23S O2S -176.0(13) . . . . ?
P4B F44B C23S C24S -60.4(17) . . . . ?
C23S F44B C24S P4B -42.4(7) . . . . ?
P4B F44B C24S C23S 42.4(7) . . . . ?
P4B F44B C24S F45B 62.1(18) . . . . ?
C23S F44B C24S F45B 19.8(19) . . . . ?
P4B F44B C24S F43B -63.0(15) . . . . ?
C23S F44B C24S F43B -105.3(17) . . . . ?
C23S P4B C24S F44B 76(2) . . . . ?
F42B P4B C24S F44B -173(2) . . . . ?
F45B P4B C24S F44B 133(2) . . . . ?
F46B P4B C24S F44B -45(2) . . . . ?
F41B P4B C24S F44B 53(2) . . . . ?
F43B P4B C24S F44B -126(2) . . . . ?
F42B P4B C24S C23S 111(2) . . . . ?
F45B P4B C24S C23S 57.4(13) . . . . ?
F46B P4B C24S C23S -120.6(12) . . . . ?
F41B P4B C24S C23S -23.2(12) . . . . ?
F43B P4B C24S C23S 158.4(12) . . . . ?
F44B P4B C24S C23S -76(2) . . . . ?
C23S P4B C24S F45B -57.4(13) . . . . ?
F42B P4B C24S F45B 54(2) . . . . ?
F46B P4B C24S F45B -178.0(12) . . . . ?
F41B P4B C24S F45B -80.6(12) . . . . ?
F43B P4B C24S F45B 101.0(11) . . . . ?
F44B P4B C24S F45B -133(2) . . . . ?
C23S P4B C24S F43B -158.4(12) . . . . ?
F42B P4B C24S F43B -47(2) . . . . ?
F45B P4B C24S F43B -101.0(11) . . . . ?
F46B P4B C24S F43B 81.0(10) . . . . ?
F41B P4B C24S F43B 178.4(11) . . . . ?
F44B P4B C24S F43B 126(2) . . . . ?
F41B C23S C24S F44B -48(3) . . . . ?
P4B C23S C24S F44B -105.1(19) . . . . ?
F45B C23S C24S F44B 161(2) . . . . ?
O2S C23S C24S F44B 69.6(19) . . . . ?
F41B C23S C24S P4B 57(2) . . . . ?
F45B C23S C24S P4B -94.1(14) . . . . ?
O2S C23S C24S P4B 174.7(14) . . . . ?
F44B C23S C24S P4B 105.1(19) . . . . ?
F41B C23S C24S F45B 151(3) . . . . ?
P4B C23S C24S F45B 94.1(14) . . . . ?
O2S C23S C24S F45B -91.2(13) . . . . ?
F44B C23S C24S F45B -161(2) . . . . ?
F41B C23S C24S F43B 77(3) . . . . ?
P4B C23S C24S F43B 20.0(11) . . . . ?
F45B C23S C24S F43B -74.1(13) . . . . ?
O2S C23S C24S F43B -165.3(10) . . . . ?
F44B C23S C24S F43B 125(2) . . . . ?
C23S F45B C24S F44B -26(3) . . . . ?
P4B F45B C24S F44B -76(2) . . . . ?
C23S F45B C24S P4B 49.8(8) . . . . ?
P4B F45B C24S C23S -49.8(8) . . . . ?
C23S F45B C24S F43B 111.6(10) . . . . ?
P4B F45B C24S F43B 61.8(8) . . . . ?
P4B F43B C24S F44B 80(2) . . . . ?
P4B F43B C24S C23S -15.3(8) . . . . ?
P4B F43B C24S F45B -62.6(9) . . . . ?
C32T C22S C31T N3T -169(6) . . . . ?
C21S C22S C31T N3T -116(5) . . . . ?
C21S C22S C31T C32T 53(4) . . . . ?
C31T C22S C32T C21S 113(3) . . . . ?
C21S C22S C32T C31T -113(3) . . . . ?
O2S C21S C32T C22S -109(5) . . . . ?
C22S C21S C32T C31T 55(3) . . . . ?
O2S C21S C32T C31T -55(3) . . . . ?
C22S C31T C32T C21S -88(5) . . . . ?
