#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/16/8101676.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_8101676
loop_
_publ_author_name
'B. Aechter'
'J. Knizek'
'H. Nöth'
'W. Beck'
_publ_section_title
;
Crystal structure of tert-butylisocyanide-tricarbonyl-1,10-phenanthroline-
rhenium(I) trifluormethanesulfonate, [Re(C₅H₉N)(CO)₃(C₁₂H₈N₂)]
(F₃CSO₃)
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              107
_journal_page_last               109
_journal_volume                  220
_journal_year                    2005
_chemical_formula_sum            'C21 H17 F3 N3 O6 Re S'
_chemical_formula_weight         682.64
_chemical_name_systematic
; 
t-butylisocyanide-tricarbonyl-1,10-phenanthroline-rhenium(I)-
trifluormethanesulfonate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-CIF-file updated by CIFRTF'
_cell_angle_alpha                91.63(1)
_cell_angle_beta                 102.74(1)
_cell_angle_gamma                102.52(1)
_cell_formula_units_Z            4
_cell_length_a                   11.931(1)
_cell_length_b                   14.313(1)
_cell_length_c                   14.804(1)
_cell_measurement_reflns_used    182
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      14.72
_cell_measurement_theta_min      3.08
_cell_volume                     2399.4(3)
_computing_cell_refinement       'SMART (V4.C50)'
_computing_data_collection       'SMART (V4.C50)'
_computing_data_reduction        'SAINT (V4.D50)'
_computing_molecular_graphics    'XP (SHELXTL-Ver.5)'
_computing_publication_material  'SHELXL (Sheldrick 1993)'
_computing_structure_refinement  'SHELXL (Sheldrick 1993)'
_computing_structure_solution    'XS (SHELXTL-Ver.5)'
_diffrn_ambient_temperature      193(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       Hemisphere
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13857
_diffrn_reflns_theta_max         29.24
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    5.216
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_description       prism
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         3.783
_refine_diff_density_min         -5.136
_refine_diff_density_rms         0.429
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.171
_refine_ls_goodness_of_fit_obs   0.942
_refine_ls_hydrogen_treatment    'Riding model, fixed isotropic U'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         7434
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.167
_refine_ls_restrained_S_obs      0.939
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_obs          0.0603
_refine_ls_shift/esd_max         -0.300
_refine_ls_shift/esd_mean        0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1693P)²+42.9105P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2627
_refine_ls_wR_factor_obs         0.2023
_reflns_number_observed          6858
_reflns_number_total             7436
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            1267-1337.cff
_cod_data_source_block           aech3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1693P)^2^+42.9105P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1693P)^2^+42.9105P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'heavy-atom-method' was changed
to 'heavy'.

'_atom_sites_solution_hydrogens' value 'geometrically' was changed to
'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        2399.5(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8101676
loop_
_symmetry_equiv_pos_as_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_thermal_displace_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Re1 Re 0.55051(4) -0.24335(4) -0.20591(5) 0.0292(2) Uani 1 2 i d . .
Re2 Re 0.23485(4) 0.29056(3) 0.64585(5) 0.0252(2) Uani 1 2 i d . .
N1 N 0.4906(11) -0.2052(8) -0.0833(13) 0.045(4) Uani 1 2 i d . .
N2 N 0.6909(9) -0.1241(8) -0.1307(11) 0.033(3) Uani 1 2 i d . .
N3 N 0.6883(11) -0.3825(9) -0.0768(12) 0.044(4) Uani 1 2 i d . .
N4 N 0.2960(9) 0.1887(7) 0.5686(8) 0.020(2) Uani 1 2 i d U .
N5 N 0.0752(9) 0.2123(7) 0.5471(9) 0.021(2) Uani 1 2 i d U .
N6 N 0.2761(10) 0.4473(9) 0.4984(11) 0.036(3) Uani 1 2 i d . .
O1 O 0.6642(11) -0.2774(8) -0.3684(10) 0.047(3) Uani 1 2 i d . .
O2 O 0.3434(10) -0.4165(8) -0.2826(10) 0.050(3) Uani 1 2 i d . .
O3 O 0.4145(11) -0.1132(9) -0.3256(8) 0.043(3) Uani 1 2 i d . .
O4 O 0.1970(12) 0.1606(9) 0.8078(11) 0.054(4) Uani 1 2 i d . .
O5 O 0.4713(9) 0.3946(8) 0.7740(8) 0.038(3) Uani 1 2 i d . .
O6 O 0.1145(10) 0.4293(8) 0.7310(10) 0.049(4) Uani 1 2 i d . .
O7 O -0.0815(14) 0.2602(13) 0.0902(13) 0.082(5) Uani 1 2 i d . .
O8 O 0.1189(11) 0.3001(11) 0.1879(12) 0.069(4) Uani 1 2 i d . .
O9 O -0.0149(13) 0.1541(10) 0.2089(13) 0.067(5) Uani 1 2 i d . .
O10 O 0.3146(9) 0.9043(7) 0.2547(9) 0.038(3) Uani 1 2 i d . .
O11 O 0.3583(9) 0.7461(8) 0.2565(10) 0.047(4) Uani 1 2 i d . .
O12 O 0.2706(10) 0.8019(9) 0.3753(10) 0.044(3) Uani 1 2 i d . .
S1 S 0.0005(4) 0.2491(3) 0.1813(4) 0.0501(14) Uani 1 2 i d . .
S2 S 0.2879(3) 0.8080(2) 0.2817(3) 0.0315(9) Uani 1 2 i d . .
F1 F -0.0571(24) 0.4006(13) 0.2338(16) 0.150(10) Uani 1 2 i d . .
F2 F 0.0138(16) 0.3127(10) 0.3514(8) 0.090(5) Uani 1 2 i d . .
F3 F -0.1681(13) 0.2655(15) 0.2589(14) 0.114(6) Uani 1 2 i d . .
F4 F 0.1387(7) 0.7603(7) 0.1216(7) 0.040(2) Uani 1 2 i d . .
F5 F 0.1077(8) 0.6619(7) 0.2262(8) 0.048(3) Uani 1 2 i d . .
F6 F 0.0599(7) 0.7990(8) 0.2302(8) 0.049(3) Uani 1 2 i d . .
C1 C 0.3906(14) -0.2464(11) -0.0593(14) 0.041(4) Uani 1 2 i d . .
H1A H 0.3402(14) -0.2986(11) -0.0969(14) 0.049 Uiso 1 2 i calc R .
C2 C 0.3592(15) -0.2164(13) 0.0158(15) 0.050(5) Uani 1 2 i d . .
H2A H 0.2845(15) -0.2430(13) 0.0248(15) 0.060 Uiso 1 2 i calc R .
C3 C 0.4386(15) -0.1442(13) 0.0824(13) 0.042(4) Uani 1 2 i d . .
H3A H 0.4223(15) -0.1287(13) 0.1388(13) 0.050 Uiso 1 2 i calc R .
C4 C 0.5436(14) -0.0979(11) 0.0575(14) 0.040(4) Uani 1 2 i d . .
C5 C 0.6277(16) -0.0168(12) 0.1119(13) 0.040(4) Uani 1 2 i d . .
H5A H 0.6122(16) 0.0078(12) 0.1655(13) 0.048 Uiso 1 2 i calc R .
C6 C 0.7255(15) 0.0230(13) 0.0878(16) 0.057(6) Uani 1 2 i d . .
H6A H 0.7790(15) 0.0731(13) 0.1263(16) 0.068 Uiso 1 2 i calc R .
C7 C 0.7527(13) -0.0086(10) 0.0030(11) 0.029(3) Uani 1 2 i d . .
C8 C 0.8561(13) 0.0307(11) -0.0251(12) 0.034(3) Uani 1 2 i d . .
H8B H 0.9120(13) 0.0818(11) 0.0100(12) 0.041 Uiso 1 2 i calc R .
C9 C 0.8735(12) -0.0076(10) -0.1053(14) 0.038(4) Uani 1 2 i d . .
H9B H 0.9417(12) 0.0183(10) -0.1252(14) 0.046 Uiso 1 2 i calc R .
C10 C 0.7904(12) -0.0850(10) -0.1577(14) 0.036(4) Uani 1 2 i d . .
H10B H 0.8039(12) -0.1099(10) -0.2120(14) 0.043 Uiso 1 2 i calc R .
C11 C 0.6730(12) -0.0864(9) -0.0515(11) 0.024(3) Uani 1 2 i d . .
C12 C 0.5661(12) -0.1304(10) -0.0267(14) 0.037(4) Uani 1 2 i d . .
C13 C 0.6230(11) -0.2666(9) -0.3039(11) 0.026(3) Uani 1 2 i d U .
C14 C 0.4218(15) -0.3511(12) -0.2522(12) 0.038(4) Uani 1 2 i d . .
C15 C 0.4653(11) -0.1562(9) -0.2853(11) 0.024(3) Uani 1 2 i d U .
C16 C 0.6394(10) -0.3346(8) -0.1229(9) 0.016(2) Uani 1 2 i d U .
C17 C 0.7555(13) -0.4396(11) -0.0181(14) 0.039(4) Uani 1 2 i d . .
C18 C 0.6803(16) -0.4880(15) 0.0481(17) 0.056(5) Uani 1 2 i d . .
H18A H 0.6671(114) -0.4396(16) 0.0881(73) 0.084 Uiso 1 2 i calc R .
H18B H 0.7213(62) -0.5298(85) 0.0849(76) 0.084 Uiso 1 2 i calc R .
H18C H 0.6058(56) -0.5247(90) 0.0121(17) 0.084 Uiso 1 2 i calc R .
C19 C 0.7854(16) -0.5147(13) -0.0770(12) 0.042(4) Uani 1 2 i d . .
H19A H 0.7140(18) -0.5534(62) -0.1155(68) 0.064 Uiso 1 2 i calc R .
H19B H 0.8261(103) -0.5546(60) -0.0373(12) 0.064 Uiso 1 2 i calc R .
H19C H 0.8350(96) -0.4835(13) -0.1154(67) 0.064 Uiso 1 2 i calc R .
C20 C 0.8685(16) -0.3726(14) 0.0395(14) 0.049(5) Uani 1 2 i d . .
H20A H 0.8482(16) -0.3238(62) 0.0745(77) 0.073 Uiso 1 2 i calc R .
H20B H 0.9158(61) -0.3429(79) -0.0012(15) 0.073 Uiso 1 2 i calc R .
H20C H 0.9124(64) -0.4089(23) 0.0813(70) 0.073 Uiso 1 2 i calc R .
C21 C 0.4054(11) 0.1788(10) 0.5745(14) 0.037(4) Uani 1 2 i d . .
H21A H 0.4653(11) 0.2157(10) 0.6212(14) 0.045 Uiso 1 2 i calc R .
C22 C 0.4364(12) 0.1163(11) 0.5148(11) 0.030(3) Uani 1 2 i d . .
H22A H 0.5150(12) 0.1135(11) 0.5217(11) 0.036 Uiso 1 2 i calc R .
C23 C 0.3502(13) 0.0589(10) 0.4460(13) 0.036(4) Uani 1 2 i d . .
H23A H 0.3695(13) 0.0163(10) 0.4066(13) 0.043 Uiso 1 2 i calc R .
C24 C 0.2333(11) 0.0658(9) 0.4364(10) 0.022(3) Uani 1 2 i d U .
C25 C 0.1381(13) 0.0082(9) 0.3684(12) 0.033(4) Uani 1 2 i d . .
H25A H 0.1527(13) -0.0376(9) 0.3296(12) 0.039 Uiso 1 2 i calc R .
C26 C 0.0261(13) 0.0193(10) 0.3595(11) 0.031(3) Uani 1 2 i d . .
H26A H -0.0345(13) -0.0159(10) 0.3122(11) 0.037 Uiso 1 2 i calc R .
C27 C 0.0007(12) 0.0862(10) 0.4238(12) 0.030(3) Uani 1 2 i d . .
C28 C -0.1154(13) 0.1010(11) 0.4157(15) 0.043(5) Uani 1 2 i d . .
H28A H -0.1782(13) 0.0650(11) 0.3706(15) 0.052 Uiso 1 2 i calc R .
C29 C -0.1335(11) 0.1671(11) 0.4736(10) 0.026(3) Uani 1 2 i d . .
H29A H -0.2089(11) 0.1770(11) 0.4699(10) 0.031 Uiso 1 2 i calc R .
C30 C -0.0358(11) 0.2214(10) 0.5400(12) 0.032(4) Uani 1 2 i d . .
H30A H -0.0491(11) 0.2659(10) 0.5811(12) 0.039 Uiso 1 2 i calc R .
C31 C 0.0911(11) 0.1429(9) 0.4879(11) 0.023(3) Uani 1 2 i d . .
C32 C 0.2086(11) 0.1323(9) 0.4962(10) 0.022(3) Uani 1 2 i d . .
C33 C 0.2099(13) 0.2047(11) 0.7474(15) 0.037(4) Uani 1 2 i d . .
C34 C 0.3836(13) 0.3565(10) 0.7232(15) 0.041(5) Uani 1 2 i d . .
C35 C 0.1609(10) 0.3760(8) 0.7039(10) 0.018(2) Uani 1 2 i d U .
C36 C 0.2607(11) 0.3882(10) 0.5445(13) 0.034(4) Uani 1 2 i d . .
C37 C 0.2820(12) 0.5309(10) 0.4395(12) 0.031(3) Uani 1 2 i d U .
C38 C 0.1721(17) 0.5665(15) 0.4384(17) 0.057(5) Uani 1 2 i d U .
H38A H 0.1044(21) 0.5194(52) 0.4049(98) 0.086 Uiso 1 2 i calc R .
H38B H 0.1766(65) 0.6255(62) 0.4087(99) 0.086 Uiso 1 2 i calc R .
H38C H 0.1652(76) 0.5774(110) 0.5011(17) 0.086 Uiso 1 2 i calc R .
C39 C 0.3894(20) 0.6085(13) 0.4847(11) 0.055(6) Uani 1 2 i d . .
H39A H 0.3837(67) 0.6277(79) 0.5459(43) 0.083 Uiso 1 2 i calc R .
H39B H 0.3936(79) 0.6628(46) 0.4480(58) 0.083 Uiso 1 2 i calc R .
H39C H 0.4592(22) 0.5842(38) 0.4890(98) 0.083 Uiso 1 2 i calc R .
C40 C 0.2936(19) 0.5022(13) 0.3433(12) 0.049(5) Uani 1 2 i d . .
H40A H 0.2216(46) 0.4594(79) 0.3103(36) 0.073 Uiso 1 2 i calc R .
H40B H 0.3576(79) 0.4705(88) 0.3485(12) 0.073 Uiso 1 2 i calc R .
H40C H 0.3090(122) 0.5585(16) 0.3102(36) 0.073 Uiso 1 2 i calc R .
C41 C -0.0548(26) 0.3138(16) 0.2600(21) 0.076(8) Uani 1 2 i d . .
C42 C 0.1417(12) 0.7538(10) 0.2123(10) 0.026(3) Uani 1 2 i d . .
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'
S S 0.1246 0.1234 '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 C14 91.1(6) . . ?
C13 Re1 C15 89.4(6) . . ?
C14 Re1 C15 90.9(6) . . ?
C13 Re1 C16 90.7(5) . . ?
C14 Re1 C16 89.0(6) . . ?
C15 Re1 C16 179.9(4) . . ?
C13 Re1 N1 172.2(5) . . ?
C14 Re1 N1 96.2(6) . . ?
C15 Re1 N1 93.1(6) . . ?
C16 Re1 N1 86.9(5) . . ?
C13 Re1 N2 97.3(5) . . ?
C14 Re1 N2 170.6(7) . . ?
C15 Re1 N2 93.4(5) . . ?
C16 Re1 N2 86.7(5) . . ?
N1 Re1 N2 75.2(5) . . ?
C34 Re2 C35 88.4(5) . . ?
C34 Re2 C33 89.2(7) . . ?
C35 Re2 C33 86.7(6) . . ?
C34 Re2 C36 89.2(7) . . ?
C35 Re2 C36 90.0(5) . . ?
C33 Re2 C36 176.4(5) . . ?
C34 Re2 N4 98.8(5) . . ?
C35 Re2 N4 172.7(5) . . ?
C33 Re2 N4 94.5(5) . . ?
C36 Re2 N4 89.0(5) . . ?
C34 Re2 N5 174.1(6) . . ?
C35 Re2 N5 96.8(4) . . ?
C33 Re2 N5 94.0(6) . . ?
C36 Re2 N5 87.9(5) . . ?
N4 Re2 N5 76.0(4) . . ?
C1 N1 C12 118.2(15) . . ?
C1 N1 Re1 127.5(11) . . ?
C12 N1 Re1 114.3(10) . . ?
C10 N2 C11 118.5(12) . . ?
C10 N2 Re1 125.6(11) . . ?
C11 N2 Re1 115.9(9) . . ?
C16 N3 C17 177.2(14) . . ?
C21 N4 C32 115.9(11) . . ?
C21 N4 Re2 129.0(9) . . ?
C32 N4 Re2 114.8(8) . . ?
C30 N5 C31 116.8(11) . . ?
C30 N5 Re2 127.7(10) . . ?
C31 N5 Re2 115.4(8) . . ?
C36 N6 C37 171.8(13) . . ?
O9 S1 O8 116.4(10) . . ?
O9 S1 O7 114.5(10) . . ?
O8 S1 O7 112.4(10) . . ?
O9 S1 C41 105.5(10) . . ?
O8 S1 C41 105.9(12) . . ?
O7 S1 C41 100.1(13) . . ?
O10 S2 O11 115.5(7) . . ?
O10 S2 O12 114.0(7) . . ?
O11 S2 O12 114.8(8) . . ?
O10 S2 C42 105.4(7) . . ?
O11 S2 C42 102.8(7) . . ?
O12 S2 C42 102.1(7) . . ?
C2 C1 N1 123.6(16) . . ?
C1 C2 C3 121.0(15) . . ?
C4 C3 C2 116.1(16) . . ?
C3 C4 C12 118.6(15) . . ?
C3 C4 C5 123.4(16) . . ?
C12 C4 C5 118.0(14) . . ?
C6 C5 C4 121.7(16) . . ?
C5 C6 C7 122.1(15) . . ?
C11 C7 C8 118.1(14) . . ?
C11 C7 C6 117.7(14) . . ?
C8 C7 C6 124.2(14) . . ?
C9 C8 C7 118.7(13) . . ?
C8 C9 C10 120.8(14) . . ?
N2 C10 C9 120.9(15) . . ?
N2 C11 C7 122.9(13) . . ?
N2 C11 C12 116.0(12) . . ?
C7 C11 C12 121.1(14) . . ?
N1 C12 C4 122.1(14) . . ?
N1 C12 C11 118.6(15) . . ?
C4 C12 C11 119.3(13) . . ?
O1 C13 Re1 175.7(13) . . ?
O2 C14 Re1 178.4(16) . . ?
O3 C15 Re1 175.6(13) . . ?
N3 C16 Re1 178.8(11) . . ?
N3 C17 C19 110.0(16) . . ?
N3 C17 C20 108.4(14) . . ?
C19 C17 C20 110.5(14) . . ?
N3 C17 C18 108.2(14) . . ?
C19 C17 C18 110.5(15) . . ?
C20 C17 C18 109.2(17) . . ?
N4 C21 C22 124.2(14) . . ?
C23 C22 C21 119.8(13) . . ?
C22 C23 C24 118.8(12) . . ?
C23 C24 C32 118.7(12) . . ?
C23 C24 C25 122.8(12) . . ?
C32 C24 C25 118.5(11) . . ?
C26 C25 C24 120.9(13) . . ?
C25 C26 C27 120.0(13) . . ?
C31 C27 C28 118.5(13) . . ?
C31 C27 C26 119.5(12) . . ?
C28 C27 C26 121.7(14) . . ?
C29 C28 C27 119.6(15) . . ?
C28 C29 C30 118.5(12) . . ?
N5 C30 C29 123.5(13) . . ?
C27 C31 N5 123.0(12) . . ?
C27 C31 C32 120.2(12) . . ?
N5 C31 C32 116.8(12) . . ?
C24 C32 N4 122.6(11) . . ?
C24 C32 C31 120.6(12) . . ?
N4 C32 C31 116.8(11) . . ?
O4 C33 Re2 176.3(14) . . ?
O5 C34 Re2 176.3(16) . . ?
O6 C35 Re2 174.2(14) . . ?
N6 C36 Re2 172.5(13) . . ?
N6 C37 C38 106.1(13) . . ?
N6 C37 C40 111.1(12) . . ?
C38 C37 C40 113.0(16) . . ?
N6 C37 C39 108.7(13) . . ?
C38 C37 C39 109.6(15) . . ?
C40 C37 C39 108.2(14) . . ?
F1 C41 F3 108.6(23) . . ?
F1 C41 F2 113.9(24) . . ?
F3 C41 F2 106.8(19) . . ?
F1 C41 S1 110.4(18) . . ?
F3 C41 S1 108.4(19) . . ?
F2 C41 S1 108.6(16) . . ?
F5 C42 F4 108.2(12) . . ?
F5 C42 F6 107.9(11) . . ?
F4 C42 F6 106.0(12) . . ?
F5 C42 S2 112.1(10) . . ?
F4 C42 S2 110.4(9) . . ?
F6 C42 S2 112.0(10) . . ?
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 1.901(14) . ?
Re1 C14 1.91(2) . ?
Re1 C15 2.02(2) . ?
Re1 C16 2.111(13) . ?
Re1 N1 2.188(15) . ?
Re1 N2 2.188(11) . ?
Re2 C34 1.92(2) . ?
Re2 C35 1.937(11) . ?
Re2 C33 2.00(2) . ?
Re2 C36 2.11(2) . ?
Re2 N4 2.168(10) . ?
Re2 N5 2.185(11) . ?
N1 C1 1.34(2) . ?
N1 C12 1.36(2) . ?
N2 C10 1.35(2) . ?
N2 C11 1.35(2) . ?
N3 C16 1.14(2) . ?
N3 C17 1.44(2) . ?
N4 C21 1.33(2) . ?
N4 C32 1.41(2) . ?
N5 C30 1.34(2) . ?
N5 C31 1.38(2) . ?
N6 C36 1.11(2) . ?
N6 C37 1.50(2) . ?
O1 C13 1.19(2) . ?
O2 C14 1.17(2) . ?
O3 C15 1.06(2) . ?
O4 C33 1.13(2) . ?
O5 C34 1.16(2) . ?
O6 C35 1.15(2) . ?
O7 S1 1.52(2) . ?
O8 S1 1.424(13) . ?
O9 S1 1.42(2) . ?
O10 S2 1.434(12) . ?
O11 S2 1.439(10) . ?
O12 S2 1.447(14) . ?
S1 C41 1.79(2) . ?
S2 C42 1.811(15) . ?
F1 C41 1.32(3) . ?
F2 C41 1.42(3) . ?
F3 C41 1.38(3) . ?
F4 C42 1.34(2) . ?
F5 C42 1.33(2) . ?
F6 C42 1.35(2) . ?
C1 C2 1.34(2) . ?
C2 C3 1.43(3) . ?
C3 C4 1.42(2) . ?
C4 C12 1.42(2) . ?
C4 C5 1.45(2) . ?
C5 C6 1.31(3) . ?
C6 C7 1.45(3) . ?
C7 C11 1.40(2) . ?
C7 C8 1.40(2) . ?
C8 C9 1.37(2) . ?
C9 C10 1.40(2) . ?
C11 C12 1.43(2) . ?
C17 C19 1.51(2) . ?
C17 C20 1.53(2) . ?
C17 C18 1.55(3) . ?
C21 C22 1.40(2) . ?
C22 C23 1.38(2) . ?
C23 C24 1.40(2) . ?
C24 C32 1.40(2) . ?
C24 C25 1.42(2) . ?
C25 C26 1.36(2) . ?
C26 C27 1.45(2) . ?
C27 C31 1.36(2) . ?
C27 C28 1.43(2) . ?
C28 C29 1.34(2) . ?
C29 C30 1.41(2) . ?
C31 C32 1.42(2) . ?
C37 C38 1.50(2) . ?
C37 C40 1.51(2) . ?
C37 C39 1.51(2) . ?
