#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:36:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179118 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/80/4308041.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_4308041
loop_
_publ_author_name
'Sonia Nieto'
'Julio Pérez'
'Lucía Riera'
'Víctor Riera'
'Daniel Miguel'
'James A. Golen'
'Arnold L. Rheingold'
_publ_contact_author
;
     JULIO PEREZ
     Departamento de Quimica Organica e Inorganica 
     IUQOEM - Facultad de Quimica
     Universidad de Oviedo-CSIC
     C/ Julian Claveria s/n
     33006 Oviedo  (ASTURIAS)
     SPAIN
;
_publ_contact_author_email       japm@uniovi.es
_publ_contact_author_fax         +34-85-103446
_publ_contact_author_phone       +34-85-102985
_publ_section_title
;
Pyrazole Complexes as Anion Receptors: Effects of Changing the Metal, the
Pyrazole Substitution Pattern, and the Number of Pyrazole Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3407
_journal_page_last               3418
_journal_paper_doi               10.1021/ic0700046
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C46 H28 B F24 N4 O4 Re'
_chemical_formula_weight         1353.73
_chemical_name_systematic
; 
 ? 
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.593(4)
_cell_angle_beta                 95.245(3)
_cell_angle_gamma                99.650(3)
_cell_formula_units_Z            2
_cell_length_a                   10.6683(17)
_cell_length_b                   12.405(2)
_cell_length_c                   19.975(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2578.0(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11378
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.03
_exptl_absorpt_coefficient_mu    2.490
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.677921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       0.0001(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         7263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0819P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1200
_reflns_number_gt                6191
_reflns_number_total             7263
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0700046si20070102_075057_09.cif
_cod_data_source_block           Compound_10_(sn516am)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4308041
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_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 0.10483(2) 0.32630(2) 0.104148(13) 0.04101(14) Uani 1 1 d . . .
N1 N 0.0338(5) 0.1633(5) 0.1325(3) 0.0417(13) Uani 1 1 d . . .
N2 N -0.0835(5) 0.1064(5) 0.1041(3) 0.0487(15) Uani 1 1 d . . .
H2 H -0.129(7) 0.138(7) 0.084(4) 0.058 Uiso 1 1 d . . .
N3 N 0.1469(5) 0.3717(5) 0.2132(3) 0.0423(13) Uani 1 1 d . . .
N4 N 0.0598(7) 0.3407(6) 0.2555(3) 0.0502(16) Uani 1 1 d . . .
H4 H -0.006(7) 0.312(6) 0.246(3) 0.04(2) Uiso 1 1 d . . .
C1 C 0.0602(7) 0.2776(7) 0.0082(4) 0.0561(19) Uani 1 1 d . . .
O1 O 0.0340(7) 0.2511(7) -0.0476(3) 0.095(2) Uani 1 1 d . . .
C2 C -0.0674(8) 0.3715(6) 0.1081(3) 0.0508(17) Uani 1 1 d . . .
O2 O -0.1633(5) 0.3982(5) 0.1076(3) 0.0793(18) Uani 1 1 d . . .
C3 C 0.1677(7) 0.4717(8) 0.0814(4) 0.060(2) Uani 1 1 d . . .
O3 O 0.2018(7) 0.5571(6) 0.0665(4) 0.097(2) Uani 1 1 d . . .
C4 C 0.2754(7) 0.2846(7) 0.0931(4) 0.0563(19) Uani 1 1 d . . .
O4 O 0.3691(6) 0.2599(7) 0.0821(3) 0.095(2) Uani 1 1 d . . .
C11 C -0.1121(7) 0.0070(6) 0.1250(4) 0.0574(19) Uani 1 1 d . . .
C12 C -0.0085(9) -0.0039(7) 0.1671(4) 0.068(2) Uani 1 1 d . . .
H12 H 0.0019 -0.0651 0.1890 0.082 Uiso 1 1 calc R . .
C13 C 0.0788(7) 0.0936(6) 0.1711(4) 0.0545(19) Uani 1 1 d . . .
C14 C -0.2364(9) -0.0682(8) 0.1015(6) 0.093(3) Uani 1 1 d . . .
H14A H -0.3053 -0.0278 0.1050 0.139 Uiso 1 1 calc R . .
H14B H -0.2474 -0.1273 0.1293 0.139 Uiso 1 1 calc R . .
H14C H -0.2363 -0.0976 0.0553 0.139 Uiso 1 1 calc R . .
C15 C 0.2058(9) 0.1207(8) 0.2131(5) 0.086(3) Uani 1 1 d . . .
H15A H 0.2714 0.1432 0.1849 0.130 Uiso 1 1 calc R . .
H15B H 0.2230 0.0569 0.2333 0.130 Uiso 1 1 calc R . .
H15C H 0.2046 0.1794 0.2480 0.130 Uiso 1 1 calc R . .
C21 C 0.2486(6) 0.4286(6) 0.2535(4) 0.0497(17) Uani 1 1 d . . .
C22 C 0.2217(8) 0.4318(7) 0.3208(4) 0.061(2) Uani 1 1 d . . .
H22 H 0.2763 0.4661 0.3586 0.073 Uiso 1 1 calc R . .
C23 C 0.1018(7) 0.3760(6) 0.3206(4) 0.0542(19) Uani 1 1 d . . .
C24 C 0.3668(8) 0.4808(8) 0.2274(5) 0.077(3) Uani 1 1 d . . .
H24A H 0.4233 0.4286 0.2227 0.116 Uiso 1 1 d R . .
H24B H 0.4082 0.5432 0.2585 0.116 Uiso 1 1 d R . .
H24C H 0.3454 0.5044 0.1841 0.116 Uiso 1 1 d R . .
C25 C 0.0198(9) 0.3502(9) 0.3758(4) 0.084(3) Uani 1 1 d . . .
H25A H -0.0547 0.3837 0.3702 0.126 Uiso 1 1 d R . .
H25B H 0.0674 0.3784 0.4189 0.126 Uiso 1 1 d R . .
H25C H -0.0058 0.2719 0.3739 0.126 Uiso 1 1 d R . .
B51 B 0.4859(7) 0.8559(7) 0.2875(4) 0.0395(17) Uani 1 1 d . . .
C51 C 0.4901(5) 0.8125(5) 0.2076(3) 0.0356(14) Uani 1 1 d . . .
C52 C 0.5539(6) 0.7282(5) 0.1865(3) 0.0391(15) Uani 1 1 d . . .
H52 H 0.6032 0.6999 0.2190 0.047 Uiso 1 1 calc R . .
C53 C 0.5479(6) 0.6843(5) 0.1193(3) 0.0413(16) Uani 1 1 d . . .
C54 C 0.4802(6) 0.7270(6) 0.0695(3) 0.0489(18) Uani 1 1 d . . .
H54 H 0.4762 0.6987 0.0244 0.059 Uiso 1 1 calc R . .
C55 C 0.4179(6) 0.8129(6) 0.0880(3) 0.0448(17) Uani 1 1 d . . .
C56 C 0.4216(6) 0.8522(6) 0.1548(3) 0.0448(16) Uani 1 1 d . . .
H56 H 0.3763 0.9082 0.1657 0.054 Uiso 1 1 calc R . .
C57 C 0.6175(7) 0.5943(7) 0.1016(4) 0.058(2) Uani 1 1 d . . .
C58 C 0.3480(8) 0.8625(8) 0.0358(4) 0.062(2) Uani 1 1 d . . .
C61 C 0.3528(6) 0.7913(5) 0.3122(3) 0.0393(15) Uani 1 1 d . . .
C62 C 0.2435(6) 0.7512(6) 0.2689(3) 0.0423(15) Uani 1 1 d . . .
H62 H 0.2454 0.7592 0.2232 0.051 Uiso 1 1 calc R . .
C63 C 0.1297(6) 0.6989(6) 0.2901(3) 0.0425(16) Uani 1 1 d . . .
C64 C 0.1238(6) 0.6857(6) 0.3573(4) 0.0493(17) Uani 1 1 d . . .
H64 H 0.0491 0.6504 0.3721 0.059 Uiso 1 1 calc R . .
C65 C 0.2315(6) 0.7262(6) 0.4026(3) 0.0462(17) Uani 1 1 d . . .
C66 C 0.3428(6) 0.7779(6) 0.3807(3) 0.0439(16) Uani 1 1 d . . .
H66 H 0.4135 0.8048 0.4122 0.053 Uiso 1 1 calc R . .
C67 C 0.0149(7) 0.6599(7) 0.2408(4) 0.0544(19) Uani 1 1 d . . .
C68 C 0.2250(8) 0.7105(9) 0.4743(4) 0.074(3) Uani 1 1 d . . .
C71 C 0.6136(6) 0.8312(5) 0.3322(3) 0.0384(15) Uani 1 1 d . . .
C72 C 0.7278(6) 0.9071(6) 0.3442(3) 0.0467(16) Uani 1 1 d . . .
H72 H 0.7308 0.9755 0.3284 0.056 Uiso 1 1 calc R . .
C73 C 0.8369(6) 0.8841(7) 0.3787(4) 0.0515(18) Uani 1 1 d . . .
C74 C 0.8362(7) 0.7837(7) 0.4028(4) 0.0536(19) Uani 1 1 d . . .
H74 H 0.9092 0.7683 0.4265 0.064 Uiso 1 1 calc R . .
C75 C 0.7265(7) 0.7077(6) 0.3913(3) 0.0484(17) Uani 1 1 d . . .
C76 C 0.6177(6) 0.7299(6) 0.3564(3) 0.0426(16) Uani 1 1 d . . .
H76 H 0.5448 0.6756 0.3487 0.051 Uiso 1 1 calc R . .
C77 C 0.9554(7) 0.9682(8) 0.3872(5) 0.068(2) Uani 1 1 d . . .
C78 C 0.7250(8) 0.5972(8) 0.4150(4) 0.064(2) Uani 1 1 d . . .
C81 C 0.4883(5) 0.9897(5) 0.2981(3) 0.0378(15) Uani 1 1 d . . .
C82 C 0.5604(6) 1.0611(6) 0.2602(3) 0.0428(16) Uani 1 1 d . . .
H82 H 0.5993 1.0310 0.2248 0.051 Uiso 1 1 calc R . .
C83 C 0.5765(6) 1.1745(6) 0.2729(3) 0.0457(16) Uani 1 1 d . . .
C84 C 0.5180(7) 1.2227(6) 0.3250(4) 0.0545(19) Uani 1 1 d . . .
H84 H 0.5286 1.2987 0.3346 0.065 Uiso 1 1 calc R . .
C85 C 0.4439(7) 1.1532(6) 0.3617(3) 0.0503(18) Uani 1 1 d . . .
C86 C 0.4298(6) 1.0404(6) 0.3485(3) 0.0425(16) Uani 1 1 d . . .
H86 H 0.3791 0.9966 0.3745 0.051 Uiso 1 1 calc R . .
C87 C 0.6566(8) 1.2447(7) 0.2319(4) 0.062(2) Uani 1 1 d . . .
C88 C 0.3773(9) 1.2007(8) 0.4167(5) 0.072(3) Uani 1 1 d . . .
F1 F 0.7005(10) 0.5795(9) 0.1462(4) 0.222(6) Uani 1 1 d . . .
F2 F 0.5431(7) 0.4996(5) 0.0872(5) 0.152(3) Uani 1 1 d . . .
F3 F 0.6716(9) 0.6012(7) 0.0473(5) 0.172(4) Uani 1 1 d . . .
F4 F 0.3277(13) 0.9553(8) 0.0500(3) 0.216(6) Uani 1 1 d . . .
F5 F 0.2390(9) 0.8073(10) 0.0133(7) 0.244(7) Uani 1 1 d . . .
F6 F 0.3929(10) 0.8659(10) -0.0194(4) 0.197(5) Uani 1 1 d . . .
F7 F 0.0395(5) 0.6213(8) 0.1820(3) 0.146(4) Uani 1 1 d . . .
F8 F -0.0544(7) 0.7320(6) 0.2307(4) 0.151(3) Uani 1 1 d . . .
F9 F -0.0647(6) 0.5775(7) 0.2580(4) 0.143(3) Uani 1 1 d . . .
F10 F 0.3003(9) 0.6494(8) 0.4974(4) 0.159(4) Uani 1 1 d . . .
F11 F 0.2761(10) 0.8010(8) 0.5155(3) 0.168(4) Uani 1 1 d . . .
F12 F 0.1183(6) 0.6865(12) 0.4931(3) 0.235(7) Uani 1 1 d . . .
F13 F 0.9460(6) 1.0612(6) 0.4175(5) 0.157(4) Uani 1 1 d . . .
F14 F 1.0519(6) 0.9418(7) 0.4228(5) 0.151(3) Uani 1 1 d . . .
F15 F 0.9981(9) 0.9887(11) 0.3326(4) 0.241(7) Uani 1 1 d . . .
F16 F 0.7917(13) 0.5965(7) 0.4689(6) 0.242(7) Uani 1 1 d . . .
F17 F 0.6198(8) 0.5500(7) 0.4277(6) 0.190(5) Uani 1 1 d . . .
F18 F 0.7635(15) 0.5319(7) 0.3768(6) 0.258(8) Uani 1 1 d . . .
F19 F 0.6210(10) 1.2297(10) 0.1698(4) 0.206(6) Uani 1 1 d . . .
F20 F 0.7698(7) 1.2246(8) 0.2309(5) 0.176(4) Uani 1 1 d . . .
F21 F 0.6716(12) 1.3459(6) 0.2464(6) 0.215(6) Uani 1 1 d . . .
F22 F 0.3974(7) 1.1601(7) 0.4738(3) 0.126(3) Uani 1 1 d . . .
F23 F 0.4130(7) 1.3102(5) 0.4311(4) 0.126(3) Uani 1 1 d . . .
F24 F 0.2534(5) 1.1854(6) 0.4011(3) 0.113(2) Uani 1 1 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'
B B 0.0013 0.0007 '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'
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
C3 Re1 C1 88.8(3) . . ?
C3 Re1 C4 90.0(3) . . ?
C1 Re1 C4 86.9(3) . . ?
C3 Re1 C2 87.6(3) . . ?
C1 Re1 C2 89.5(3) . . ?
C4 Re1 C2 175.7(3) . . ?
C3 Re1 N3 94.7(3) . . ?
C1 Re1 N3 176.4(3) . . ?
C4 Re1 N3 94.2(3) . . ?
C2 Re1 N3 89.5(2) . . ?
C3 Re1 N1 178.5(3) . . ?
C1 Re1 N1 92.6(3) . . ?
C4 Re1 N1 90.4(3) . . ?
C2 Re1 N1 92.1(2) . . ?
N3 Re1 N1 83.9(2) . . ?
C13 N1 N2 103.7(6) . . ?
C13 N1 Re1 136.3(5) . . ?
N2 N1 Re1 119.9(4) . . ?
C11 N2 N1 112.9(6) . . ?
C21 N3 N4 104.8(6) . . ?
C21 N3 Re1 134.3(5) . . ?
N4 N3 Re1 121.0(4) . . ?
C23 N4 N3 112.9(7) . . ?
O1 C1 Re1 178.9(8) . . ?
O2 C2 Re1 177.0(7) . . ?
O3 C3 Re1 177.9(8) . . ?
O4 C4 Re1 175.1(7) . . ?
N2 C11 C12 105.6(7) . . ?
N2 C11 C14 122.0(8) . . ?
C12 C11 C14 132.4(8) . . ?
C11 C12 C13 107.0(7) . . ?
N1 C13 C12 110.7(7) . . ?
N1 C13 C15 123.1(8) . . ?
C12 C13 C15 126.2(8) . . ?
N3 C21 C22 109.3(6) . . ?
N3 C21 C24 123.0(7) . . ?
C22 C21 C24 127.7(7) . . ?
C23 C22 C21 107.2(6) . . ?
N4 C23 C22 105.9(7) . . ?
N4 C23 C25 121.4(8) . . ?
C22 C23 C25 132.8(7) . . ?
C51 B51 C81 111.0(5) . . ?
C51 B51 C71 109.0(5) . . ?
C81 B51 C71 107.8(5) . . ?
C51 B51 C61 108.2(5) . . ?
C81 B51 C61 109.3(5) . . ?
C71 B51 C61 111.5(5) . . ?
C52 C51 C56 114.2(5) . . ?
C52 C51 B51 123.2(5) . . ?
C56 C51 B51 122.4(6) . . ?
C53 C52 C51 123.4(6) . . ?
C54 C53 C52 119.9(6) . . ?
C54 C53 C57 120.4(6) . . ?
C52 C53 C57 119.7(6) . . ?
C53 C54 C55 118.7(6) . . ?
C56 C55 C54 120.3(6) . . ?
C56 C55 C58 119.7(7) . . ?
C54 C55 C58 120.0(6) . . ?
C55 C56 C51 123.4(6) . . ?
F1 C57 F3 106.5(9) . . ?
F1 C57 F2 104.7(10) . . ?
F3 C57 F2 100.7(7) . . ?
F1 C57 C53 115.7(6) . . ?
F3 C57 C53 114.8(8) . . ?
F2 C57 C53 113.0(6) . . ?
F4 C58 F6 104.2(10) . . ?
F4 C58 F5 104.1(10) . . ?
F6 C58 F5 97.2(9) . . ?
F4 C58 C55 117.9(7) . . ?
F6 C58 C55 116.5(8) . . ?
F5 C58 C55 114.3(8) . . ?
C62 C61 C66 115.4(6) . . ?
C62 C61 B51 123.4(6) . . ?
C66 C61 B51 121.2(6) . . ?
C61 C62 C63 123.4(6) . . ?
C64 C63 C62 119.7(6) . . ?
C64 C63 C67 119.8(6) . . ?
C62 C63 C67 120.4(6) . . ?
C63 C64 C65 118.6(6) . . ?
C66 C65 C64 120.7(6) . . ?
C66 C65 C68 121.0(7) . . ?
C64 C65 C68 118.2(7) . . ?
C65 C66 C61 122.2(6) . . ?
F8 C67 F7 106.5(8) . . ?
F8 C67 F9 103.9(7) . . ?
F7 C67 F9 102.3(8) . . ?
F8 C67 C63 114.5(7) . . ?
F7 C67 C63 114.1(6) . . ?
F9 C67 C63 114.3(7) . . ?
F12 C68 F10 110.8(10) . . ?
F12 C68 F11 102.6(10) . . ?
F10 C68 F11 96.4(9) . . ?
F12 C68 C65 117.5(8) . . ?
F10 C68 C65 114.5(8) . . ?
F11 C68 C65 112.4(9) . . ?
C76 C71 C72 115.4(6) . . ?
C76 C71 B51 122.2(6) . . ?
C72 C71 B51 122.3(6) . . ?
C73 C72 C71 122.2(7) . . ?
C74 C73 C72 120.6(7) . . ?
C74 C73 C77 120.8(7) . . ?
C72 C73 C77 118.6(8) . . ?
C75 C74 C73 118.5(6) . . ?
C74 C75 C76 121.2(7) . . ?
C74 C75 C78 119.3(7) . . ?
C76 C75 C78 119.5(7) . . ?
C75 C76 C71 122.1(7) . . ?
F15 C77 F13 105.4(11) . . ?
F15 C77 F14 103.8(9) . . ?
F13 C77 F14 102.8(8) . . ?
F15 C77 C73 113.7(7) . . ?
F13 C77 C73 115.2(7) . . ?
F14 C77 C73 114.6(8) . . ?
F18 C78 F17 105.7(11) . . ?
F18 C78 F16 102.9(11) . . ?
F17 C78 F16 101.2(11) . . ?
F18 C78 C75 114.7(8) . . ?
F17 C78 C75 115.4(7) . . ?
F16 C78 C75 115.3(8) . . ?
C86 C81 C82 115.2(6) . . ?
C86 C81 B51 123.0(6) . . ?
C82 C81 B51 121.5(5) . . ?
C83 C82 C81 123.0(6) . . ?
C82 C83 C84 120.1(7) . . ?
C82 C83 C87 120.0(6) . . ?
C84 C83 C87 119.9(7) . . ?
C85 C84 C83 117.5(7) . . ?
C86 C85 C84 121.4(7) . . ?
C86 C85 C88 119.1(8) . . ?
C84 C85 C88 119.5(8) . . ?
C85 C86 C81 122.6(7) . . ?
F21 C87 F19 104.3(10) . . ?
F21 C87 F20 104.5(9) . . ?
F19 C87 F20 99.4(9) . . ?
F21 C87 C83 117.8(8) . . ?
F19 C87 C83 114.7(7) . . ?
F20 C87 C83 113.9(7) . . ?
F22 C88 F24 107.0(9) . . ?
F22 C88 F23 105.7(8) . . ?
F24 C88 F23 104.7(7) . . ?
F22 C88 C85 113.1(8) . . ?
F24 C88 C85 112.5(7) . . ?
F23 C88 C85 113.3(9) . . ?
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 C3 1.929(9) . ?
Re1 C1 1.944(8) . ?
Re1 C4 1.998(8) . ?
Re1 C2 2.015(8) . ?
Re1 N3 2.181(5) . ?
Re1 N1 2.185(6) . ?
N1 C13 1.332(9) . ?
N1 N2 1.371(7) . ?
N2 C11 1.336(10) . ?
N3 C21 1.341(8) . ?
N3 N4 1.347(8) . ?
N4 C23 1.341(9) . ?
C1 O1 1.126(9) . ?
C2 O2 1.126(9) . ?
C3 O3 1.138(10) . ?
C4 O4 1.129(9) . ?
C11 C12 1.360(11) . ?
C11 C14 1.495(11) . ?
C12 C13 1.388(11) . ?
C13 C15 1.496(11) . ?
C21 C22 1.398(10) . ?
C21 C24 1.481(10) . ?
C22 C23 1.348(11) . ?
C23 C25 1.495(11) . ?
B51 C51 1.642(9) . ?
B51 C81 1.648(10) . ?
B51 C71 1.648(9) . ?
B51 C61 1.652(10) . ?
C51 C52 1.393(9) . ?
C51 C56 1.405(9) . ?
C52 C53 1.390(9) . ?
C53 C54 1.375(10) . ?
C53 C57 1.473(10) . ?
C54 C55 1.385(10) . ?
C55 C56 1.370(9) . ?
C55 C58 1.470(11) . ?
C57 F1 1.247(10) . ?
C57 F3 1.279(10) . ?
C57 F2 1.293(10) . ?
C58 F4 1.218(10) . ?
C58 F6 1.243(10) . ?
C58 F5 1.265(11) . ?
C61 C62 1.375(9) . ?
C61 C66 1.405(9) . ?
C62 C63 1.399(9) . ?
C63 C64 1.374(9) . ?
C63 C67 1.480(10) . ?
C64 C65 1.386(10) . ?
C65 C66 1.381(10) . ?
C65 C68 1.470(10) . ?
C67 F8 1.271(9) . ?
C67 F7 1.292(9) . ?
C67 F9 1.309(10) . ?
C68 F12 1.230(10) . ?
C68 F10 1.279(11) . ?
C68 F11 1.329(12) . ?
C71 C76 1.396(9) . ?
C71 C72 1.396(9) . ?
C72 C73 1.383(10) . ?
C73 C74 1.377(11) . ?
C73 C77 1.484(11) . ?
C74 C75 1.361(10) . ?
C75 C76 1.381(9) . ?
C75 C78 1.492(11) . ?
C77 F15 1.252(11) . ?
C77 F13 1.273(10) . ?
C77 F14 1.303(10) . ?
C78 F18 1.206(10) . ?
C78 F17 1.236(11) . ?
C78 F16 1.237(11) . ?
C81 C86 1.387(9) . ?
C81 C82 1.400(9) . ?
C82 C83 1.383(9) . ?
C83 C84 1.397(10) . ?
C83 C87 1.476(11) . ?
C84 C85 1.381(11) . ?
C85 C86 1.378(10) . ?
C85 C88 1.488(11) . ?
C87 F21 1.241(10) . ?
C87 F19 1.250(11) . ?
C87 F20 1.275(10) . ?
C88 F22 1.306(11) . ?
C88 F24 1.308(10) . ?
C88 F23 1.343(11) . ?
