#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:30:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179114 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/76/4307686.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_4307686
loop_
_publ_author_name
'Luciano Cuesta'
'Miguel A. Huertos'
'Dolores Morales'
'Julio Pérez'
'Lucía Riera'
'Víctor Riera'
'Daniel Miguel'
'Amador Menéndez-Velázquez'
'Santiago García-Granda'
_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@sauron.quimica.uniovi.es
_publ_contact_author_fax         +34-85-103446
_publ_contact_author_phone       +34-85-102985
_publ_section_title
;
Synthesis, Structure, and Reactivity of Mononuclear Re(I) Oximato Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2836
_journal_page_last               2845
_journal_paper_doi               10.1021/ic062168c
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C50 H27 B F24 N3 O4 Re'
_chemical_formula_weight         1386.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.696(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.177(5)
_cell_length_b                   13.770(3)
_cell_length_c                   20.177(5)
_cell_measurement_temperature    296(2)
_cell_volume                     5209(2)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23260
_diffrn_reflns_theta_full        23.31
_diffrn_reflns_theta_max         23.31
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    2.467
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.689724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       NEEDDLE
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.907
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         7506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0769P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1238
_reflns_number_gt                5410
_reflns_number_total             7506
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062168csi20070112_023228_2.cif
_cod_data_source_block           Compound_3_(lc35b)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' 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               4307686
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 -0.023934(14) 0.15893(2) 0.820216(15) 0.05663(14) Uani 1 1 d . . .
N1 N 0.0206(3) 0.2996(4) 0.8603(3) 0.0497(13) Uani 1 1 d . . .
N2 N 0.0692(3) 0.1264(4) 0.9145(3) 0.0519(14) Uani 1 1 d . . .
N3 N 0.0499(3) 0.1665(5) 0.7641(3) 0.0653(16) Uani 1 1 d . . .
C1 C -0.0873(4) 0.1580(5) 0.8713(4) 0.068(2) Uani 1 1 d . . .
O1 O -0.1253(3) 0.1555(5) 0.9016(4) 0.099(2) Uani 1 1 d . . .
C2 C -0.1007(5) 0.2043(7) 0.7385(5) 0.083(2) Uani 1 1 d . . .
O2 O -0.1471(4) 0.2361(6) 0.6905(4) 0.138(3) Uani 1 1 d . . .
C3 C -0.0553(4) 0.0305(7) 0.7902(5) 0.083(2) Uani 1 1 d . . .
O3 O -0.0753(4) -0.0477(5) 0.7736(5) 0.134(3) Uani 1 1 d . . .
C4 C 0.0833(5) 0.1077(8) 0.7403(5) 0.095(3) Uani 1 1 d . . .
O4 O 0.0493(5) 0.2612(6) 0.7390(4) 0.137(3) Uani 1 1 d . . .
H4 H 0.0714 0.2630 0.7122 0.205 Uiso 1 1 calc R . .
C5 C 0.0858(5) 0.0035(7) 0.7587(6) 0.113(3) Uani 1 1 d . . .
H5A H 0.0815 -0.0036 0.8043 0.169 Uiso 1 1 calc R . .
H5B H 0.1303 -0.0237 0.7607 0.169 Uiso 1 1 calc R . .
H5C H 0.0471 -0.0298 0.7231 0.169 Uiso 1 1 calc R . .
C6 C 0.1232(6) 0.1294(10) 0.6936(6) 0.135(5) Uani 1 1 d . . .
H6A H 0.1028 0.1852 0.6648 0.202 Uiso 1 1 calc R . .
H6B H 0.1206 0.0746 0.6632 0.202 Uiso 1 1 calc R . .
H6C H 0.1722 0.1423 0.7223 0.202 Uiso 1 1 calc R . .
C11 C -0.0037(4) 0.3863(6) 0.8354(4) 0.074(2) Uani 1 1 d . . .
H11 H -0.0461 0.3887 0.7958 0.089 Uiso 1 1 calc R . .
C12 C 0.0274(5) 0.4728(6) 0.8622(5) 0.092(3) Uani 1 1 d . . .
H12 H 0.0067 0.5314 0.8421 0.111 Uiso 1 1 calc R . .
C13 C 0.0894(5) 0.4705(6) 0.9191(5) 0.089(3) Uani 1 1 d . . .
H13 H 0.1129 0.5281 0.9378 0.107 Uiso 1 1 calc R . .
C14 C 0.1187(4) 0.3805(6) 0.9504(4) 0.070(2) Uani 1 1 d . . .
C15 C 0.1822(5) 0.3726(7) 1.0098(5) 0.092(3) Uani 1 1 d . . .
H15 H 0.2075 0.4285 1.0301 0.110 Uiso 1 1 calc R . .
C16 C 0.2064(4) 0.2874(9) 1.0373(5) 0.095(3) Uani 1 1 d . . .
H16 H 0.2488 0.2843 1.0768 0.113 Uiso 1 1 calc R . .
C17 C 0.1701(4) 0.2002(7) 1.0086(4) 0.073(2) Uani 1 1 d . . .
C18 C 0.1902(5) 0.1066(9) 1.0350(5) 0.096(3) Uani 1 1 d . . .
H18 H 0.2309 0.0985 1.0757 0.115 Uiso 1 1 calc R . .
C19 C 0.1522(5) 0.0273(7) 1.0031(5) 0.089(3) Uani 1 1 d . . .
H19 H 0.1666 -0.0344 1.0215 0.107 Uiso 1 1 calc R . .
C20 C 0.0919(4) 0.0398(6) 0.9430(4) 0.073(2) Uani 1 1 d . . .
H20 H 0.0658 -0.0148 0.9212 0.088 Uiso 1 1 calc R . .
C21 C 0.0819(3) 0.2976(5) 0.9189(3) 0.0482(16) Uani 1 1 d . . .
C22 C 0.1081(3) 0.2046(5) 0.9475(3) 0.0510(16) Uani 1 1 d . . .
B51 B 0.2458(4) 0.2388(5) 0.5481(4) 0.0460(17) Uani 1 1 d . . .
C51 C 0.2320(3) 0.2529(4) 0.4639(3) 0.0469(15) Uani 1 1 d . . .
C52 C 0.2536(4) 0.1812(5) 0.4257(4) 0.0566(18) Uani 1 1 d . . .
H52 H 0.2775 0.1267 0.4503 0.068 Uiso 1 1 calc R . .
C53 C 0.2410(4) 0.1882(6) 0.3541(4) 0.0623(19) Uani 1 1 d . . .
C54 C 0.2061(4) 0.2685(6) 0.3154(4) 0.070(2) Uani 1 1 d . . .
H54 H 0.1975 0.2739 0.2670 0.084 Uiso 1 1 calc R . .
C55 C 0.1845(4) 0.3398(5) 0.3502(4) 0.0581(18) Uani 1 1 d . . .
C56 C 0.1975(3) 0.3315(5) 0.4232(3) 0.0508(16) Uani 1 1 d . . .
H56 H 0.1822 0.3813 0.4452 0.061 Uiso 1 1 calc R . .
C57 C 0.2665(6) 0.1117(9) 0.3197(6) 0.100(3) Uani 1 1 d . . .
C58 C 0.1468(5) 0.4266(7) 0.3118(5) 0.087(3) Uani 1 1 d . . .
C61 C 0.3316(3) 0.2494(4) 0.5979(3) 0.0430(15) Uani 1 1 d . . .
C62 C 0.3547(3) 0.2514(4) 0.6720(3) 0.0500(16) Uani 1 1 d . . .
H62 H 0.3206 0.2522 0.6930 0.060 Uiso 1 1 calc R . .
C63 C 0.4257(3) 0.2522(5) 0.7156(3) 0.0502(16) Uani 1 1 d . . .
C64 C 0.4784(3) 0.2542(5) 0.6870(4) 0.0537(17) Uani 1 1 d . . .
H64 H 0.5265 0.2556 0.7161 0.064 Uiso 1 1 calc R . .
C65 C 0.4574(3) 0.2539(5) 0.6147(4) 0.0546(17) Uani 1 1 d . . .
C66 C 0.3858(3) 0.2509(4) 0.5711(4) 0.0498(16) Uani 1 1 d . . .
H66 H 0.3737 0.2498 0.5219 0.060 Uiso 1 1 calc R . .
C67 C 0.4463(4) 0.2460(7) 0.7951(4) 0.073(2) Uani 1 1 d . . .
C68 C 0.5125(4) 0.2575(7) 0.5826(5) 0.072(2) Uani 1 1 d . . .
C71 C 0.2202(3) 0.1267(5) 0.5574(3) 0.0479(16) Uani 1 1 d . . .
C72 C 0.1595(3) 0.0880(5) 0.5055(4) 0.0586(18) Uani 1 1 d . . .
H72 H 0.1333 0.1266 0.4669 0.070 Uiso 1 1 calc R . .
C73 C 0.1364(4) -0.0060(6) 0.5092(4) 0.070(2) Uani 1 1 d . . .
C74 C 0.1731(4) -0.0667(5) 0.5657(4) 0.067(2) Uani 1 1 d . . .
H74 H 0.1580 -0.1300 0.5681 0.081 Uiso 1 1 calc R . .
C75 C 0.2326(4) -0.0299(5) 0.6180(4) 0.0560(17) Uani 1 1 d . . .
C76 C 0.2556(3) 0.0647(4) 0.6140(3) 0.0494(16) Uani 1 1 d . . .
H76 H 0.2962 0.0873 0.6506 0.059 Uiso 1 1 calc R . .
C77 C 0.0736(7) -0.0460(8) 0.4501(6) 0.116(4) Uani 1 1 d . . .
C78 C 0.2731(5) -0.0922(6) 0.6801(5) 0.081(2) Uani 1 1 d . . .
C81 C 0.2003(3) 0.3204(4) 0.5710(3) 0.0457(16) Uani 1 1 d . . .
C82 C 0.2271(3) 0.4154(5) 0.5892(4) 0.0535(17) Uani 1 1 d . . .
H82 H 0.2737 0.4284 0.5935 0.064 Uiso 1 1 calc R . .
C83 C 0.1877(4) 0.4889(5) 0.6009(4) 0.0571(17) Uani 1 1 d . . .
C84 C 0.1187(4) 0.4734(6) 0.5951(4) 0.069(2) Uani 1 1 d . . .
H84 H 0.0921 0.5234 0.6039 0.083 Uiso 1 1 calc R . .
C86 C 0.1306(4) 0.3082(5) 0.5655(4) 0.0628(19) Uani 1 1 d . . .
H86 H 0.1104 0.2468 0.5540 0.075 Uiso 1 1 calc R . .
C87 C 0.2156(5) 0.5900(7) 0.6146(7) 0.098(3) Uani 1 1 d . . .
F1 F 0.2427(5) 0.1181(6) 0.2498(4) 0.185(4) Uani 1 1 d . . .
F2 F 0.3333(4) 0.1053(7) 0.3384(6) 0.227(6) Uani 1 1 d . . .
F3 F 0.2460(4) 0.0251(5) 0.3276(4) 0.150(3) Uani 1 1 d . . .
F4 F 0.1318(4) 0.4224(5) 0.2429(3) 0.164(3) Uani 1 1 d . . .
F5 F 0.1754(5) 0.5038(5) 0.3326(4) 0.225(5) Uani 1 1 d . . .
F6 F 0.0824(4) 0.4348(6) 0.3098(5) 0.199(4) Uani 1 1 d . . .
F7 F 0.4462(4) 0.1550(4) 0.8164(3) 0.129(2) Uani 1 1 d . . .
F8 F 0.4031(3) 0.2913(5) 0.8192(2) 0.1169(19) Uani 1 1 d . . .
F9 F 0.5107(3) 0.2779(5) 0.8310(2) 0.1134(19) Uani 1 1 d . . .
F10 F 0.4987(3) 0.1959(6) 0.5278(4) 0.144(3) Uani 1 1 d . . .
F11 F 0.5756(3) 0.2391(6) 0.6236(3) 0.150(3) Uani 1 1 d . . .
F12 F 0.5143(3) 0.3399(4) 0.5509(4) 0.125(2) Uani 1 1 d . . .
F13 F 0.0276(5) 0.0192(7) 0.4156(5) 0.214(5) Uani 1 1 d . . .
F14 F 0.0322(4) -0.0999(7) 0.4711(5) 0.188(4) Uani 1 1 d . . .
F15 F 0.0883(5) -0.0961(11) 0.4076(5) 0.262(7) Uani 1 1 d . . .
F16 F 0.2864(5) -0.1784(4) 0.6594(4) 0.157(3) Uani 1 1 d . . .
F17 F 0.2405(4) -0.1091(7) 0.7224(4) 0.175(3) Uani 1 1 d . . .
F18 F 0.3358(3) -0.0594(4) 0.7185(3) 0.133(2) Uani 1 1 d . . .
F19 F 0.2832(3) 0.5989(3) 0.6239(3) 0.1044(17) Uani 1 1 d . . .
F20 F 0.2129(5) 0.6226(6) 0.6763(6) 0.193(5) Uani 1 1 d . . .
F21 F 0.1823(4) 0.6507(5) 0.5692(7) 0.235(7) Uani 1 1 d . . .
C85 C 0.0893(2) 0.3817(4) 0.5760(4) 0.071(2) Uani 1 1 d G . .
C88 C 0.01328(18) 0.3660(3) 0.5615(3) 0.48(3) Uani 1 1 d G . .
F22 F -0.0222(3) 0.3400(6) 0.5033(3) 0.290(8) Uani 1 1 d G . .
F23 F -0.0221(3) 0.4404(4) 0.5666(6) 0.227(5) Uani 1 1 d G . .
F24 F 0.0019(3) 0.2903(4) 0.5943(4) 0.154(3) Uani 1 1 d G . .
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 C2 87.8(4) . . ?
C3 Re1 C1 87.4(3) . . ?
C2 Re1 C1 88.7(3) . . ?
C3 Re1 N1 175.0(3) . . ?
C2 Re1 N1 97.0(3) . . ?
C1 Re1 N1 94.1(3) . . ?
C3 Re1 N2 99.5(3) . . ?
C2 Re1 N2 172.5(3) . . ?
C1 Re1 N2 93.5(3) . . ?
N1 Re1 N2 75.6(2) . . ?
C3 Re1 N3 95.2(3) . . ?
C2 Re1 N3 91.6(3) . . ?
C1 Re1 N3 177.4(3) . . ?
N1 Re1 N3 83.2(2) . . ?
N2 Re1 N3 85.9(2) . . ?
C11 N1 C21 116.2(6) . . ?
C11 N1 Re1 128.6(5) . . ?
C21 N1 Re1 115.2(4) . . ?
C20 N2 C22 117.1(6) . . ?
C20 N2 Re1 127.8(5) . . ?
C22 N2 Re1 115.1(4) . . ?
C4 N3 O4 113.5(8) . . ?
C4 N3 Re1 137.0(7) . . ?
O4 N3 Re1 108.4(5) . . ?
O1 C1 Re1 178.7(7) . . ?
O2 C2 Re1 176.7(8) . . ?
O3 C3 Re1 177.8(9) . . ?
N3 C4 C5 120.3(9) . . ?
N3 C4 C6 127.4(10) . . ?
C5 C4 C6 112.3(10) . . ?
N1 C11 C12 126.0(8) . . ?
C13 C12 C11 117.6(8) . . ?
C12 C13 C14 120.2(8) . . ?
C21 C14 C15 119.8(8) . . ?
C21 C14 C13 116.9(7) . . ?
C15 C14 C13 123.3(8) . . ?
C16 C15 C14 120.8(9) . . ?
C15 C16 C17 122.0(8) . . ?
C18 C17 C22 114.6(9) . . ?
C18 C17 C16 126.5(8) . . ?
C22 C17 C16 118.9(8) . . ?
C19 C18 C17 122.1(8) . . ?
C18 C19 C20 118.7(8) . . ?
N2 C20 C19 123.0(8) . . ?
N1 C21 C14 123.0(6) . . ?
N1 C21 C22 116.9(6) . . ?
C14 C21 C22 120.0(6) . . ?
N2 C22 C17 124.5(7) . . ?
N2 C22 C21 117.0(6) . . ?
C17 C22 C21 118.4(7) . . ?
C81 B51 C51 108.6(5) . . ?
C81 B51 C61 109.9(5) . . ?
C51 B51 C61 111.0(5) . . ?
C81 B51 C71 112.4(5) . . ?
C51 B51 C71 106.8(5) . . ?
C61 B51 C71 108.2(5) . . ?
C56 C51 C52 114.3(6) . . ?
C56 C51 B51 124.6(6) . . ?
C52 C51 B51 121.0(6) . . ?
C53 C52 C51 123.2(7) . . ?
C52 C53 C54 120.4(7) . . ?
C52 C53 C57 119.3(8) . . ?
C54 C53 C57 120.3(8) . . ?
C55 C54 C53 118.3(7) . . ?
C54 C55 C56 120.7(7) . . ?
C54 C55 C58 120.8(7) . . ?
C56 C55 C58 118.6(7) . . ?
C51 C56 C55 123.1(6) . . ?
F2 C57 F3 104.7(12) . . ?
F2 C57 F1 104.5(9) . . ?
F3 C57 F1 100.8(9) . . ?
F2 C57 C53 115.8(9) . . ?
F3 C57 C53 115.1(8) . . ?
F1 C57 C53 114.2(10) . . ?
F5 C58 F6 106.2(12) . . ?
F5 C58 F4 107.5(9) . . ?
F6 C58 F4 97.8(8) . . ?
F5 C58 C55 116.3(8) . . ?
F6 C58 C55 114.0(8) . . ?
F4 C58 C55 113.2(9) . . ?
C66 C61 C62 114.8(6) . . ?
C66 C61 B51 124.3(6) . . ?
C62 C61 B51 120.9(5) . . ?
C63 C62 C61 122.8(6) . . ?
C62 C63 C64 120.8(6) . . ?
C62 C63 C67 119.5(6) . . ?
C64 C63 C67 119.6(6) . . ?
C65 C64 C63 117.6(6) . . ?
C64 C65 C66 121.3(6) . . ?
C64 C65 C68 118.8(6) . . ?
C66 C65 C68 119.9(7) . . ?
C65 C66 C61 122.6(6) . . ?
F8 C67 F9 107.2(7) . . ?
F8 C67 F7 104.6(8) . . ?
F9 C67 F7 105.0(7) . . ?
F8 C67 C63 114.3(6) . . ?
F9 C67 C63 113.4(7) . . ?
F7 C67 C63 111.5(7) . . ?
F11 C68 F12 106.8(7) . . ?
F11 C68 F10 105.5(8) . . ?
F12 C68 F10 100.3(7) . . ?
F11 C68 C65 116.5(7) . . ?
F12 C68 C65 113.8(7) . . ?
F10 C68 C65 112.4(7) . . ?
C72 C71 C76 115.1(6) . . ?
C72 C71 B51 119.7(6) . . ?
C76 C71 B51 125.2(6) . . ?
C73 C72 C71 122.6(7) . . ?
C72 C73 C74 121.2(7) . . ?
C72 C73 C77 120.5(8) . . ?
C74 C73 C77 118.3(8) . . ?
C75 C74 C73 117.4(7) . . ?
C74 C75 C76 121.2(6) . . ?
C74 C75 C78 119.1(7) . . ?
C76 C75 C78 119.7(7) . . ?
C71 C76 C75 122.6(6) . . ?
F15 C77 F13 109.0(12) . . ?
F15 C77 F14 105.1(11) . . ?
F13 C77 F14 98.7(12) . . ?
F15 C77 C73 114.6(12) . . ?
F13 C77 C73 113.7(9) . . ?
F14 C77 C73 114.2(9) . . ?
F17 C78 F18 107.1(9) . . ?
F17 C78 F16 105.2(8) . . ?
F18 C78 F16 103.6(8) . . ?
F17 C78 C75 114.2(8) . . ?
F18 C78 C75 114.4(7) . . ?
F16 C78 C75 111.5(8) . . ?
C86 C81 C82 114.5(6) . . ?
C86 C81 B51 124.0(6) . . ?
C82 C81 B51 121.0(5) . . ?
C83 C82 C81 122.9(6) . . ?
C82 C83 C84 120.7(7) . . ?
C82 C83 C87 121.5(7) . . ?
C84 C83 C87 117.7(7) . . ?
C83 C84 C85 118.8(6) . . ?
C85 C86 C81 123.6(6) . . ?
F21 C87 F19 107.1(11) . . ?
F21 C87 F20 105.2(9) . . ?
F19 C87 F20 103.4(8) . . ?
F21 C87 C83 115.5(9) . . ?
F19 C87 C83 114.6(7) . . ?
F20 C87 C83 110.0(9) . . ?
C86 C85 C84 119.5(5) . . ?
C86 C85 C88 120.5(4) . . ?
C84 C85 C88 119.8(4) . . ?
F22 C88 F23 99.9 . . ?
F22 C88 F24 96.1 . . ?
F23 C88 F24 113.1 . . ?
F22 C88 C85 116.6 . . ?
F23 C88 C85 116.2 . . ?
F24 C88 C85 112.7 . . ?
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 1.901(9) . ?
Re1 C2 1.902(9) . ?
Re1 C1 1.916(10) . ?
Re1 N1 2.162(5) . ?
Re1 N2 2.170(5) . ?
Re1 N3 2.183(6) . ?
N1 C11 1.319(10) . ?
N1 C21 1.359(8) . ?
N2 C20 1.329(9) . ?
N2 C22 1.354(9) . ?
N3 C4 1.256(11) . ?
N3 O4 1.396(9) . ?
C1 O1 1.143(10) . ?
C2 O2 1.156(10) . ?
C3 O3 1.155(10) . ?
C4 C5 1.478(13) . ?
C4 C6 1.480(13) . ?
C11 C12 1.362(11) . ?
C12 C13 1.349(11) . ?
C13 C14 1.417(11) . ?
C14 C21 1.382(10) . ?
C14 C15 1.398(11) . ?
C15 C16 1.314(13) . ?
C16 C17 1.414(13) . ?
C17 C18 1.395(13) . ?
C17 C22 1.396(9) . ?
C18 C19 1.352(13) . ?
C19 C20 1.375(11) . ?
C21 C22 1.424(9) . ?
B51 C81 1.622(10) . ?
B51 C51 1.629(9) . ?
B51 C61 1.656(9) . ?
B51 C71 1.659(9) . ?
C51 C56 1.381(8) . ?
C51 C52 1.417(9) . ?
C52 C53 1.375(10) . ?
C53 C54 1.387(11) . ?
C53 C57 1.455(12) . ?
C54 C55 1.368(10) . ?
C55 C56 1.400(9) . ?
C55 C58 1.474(11) . ?
C57 F2 1.262(12) . ?
C57 F3 1.291(12) . ?
C57 F1 1.316(11) . ?
C58 F5 1.209(10) . ?
C58 F6 1.289(11) . ?
C58 F4 1.310(10) . ?
C61 C66 1.389(8) . ?
C61 C62 1.392(8) . ?
C62 C63 1.377(9) . ?
C63 C64 1.386(9) . ?
C63 C67 1.504(10) . ?
C64 C65 1.359(9) . ?
C65 C66 1.386(9) . ?
C65 C68 1.481(10) . ?
C67 F8 1.302(9) . ?
C67 F9 1.309(9) . ?
C67 F7 1.324(9) . ?
C68 F11 1.260(9) . ?
C68 F12 1.310(9) . ?
C68 F10 1.339(10) . ?
C71 C72 1.391(9) . ?
C71 C76 1.394(9) . ?
C72 C73 1.387(10) . ?
C73 C74 1.388(10) . ?
C73 C77 1.487(12) . ?
C74 C75 1.369(10) . ?
C75 C76 1.394(9) . ?
C75 C78 1.489(10) . ?
C77 F15 1.220(14) . ?
C77 F13 1.295(13) . ?
C77 F14 1.301(12) . ?
C78 F17 1.278(10) . ?
C78 F18 1.296(9) . ?
C78 F16 1.317(10) . ?
C81 C86 1.380(9) . ?
C81 C82 1.411(9) . ?
C82 C83 1.359(9) . ?
C83 C84 1.370(9) . ?
C83 C87 1.489(11) . ?
C84 C85 1.386(9) . ?
C86 C85 1.377(9) . ?
C87 F21 1.238(12) . ?
C87 F19 1.312(9) . ?
C87 F20 1.344(12) . ?
C85 C88 1.4680 . ?
C88 F22 1.1821 . ?
C88 F23 1.2747 . ?
C88 F24 1.3002 . ?
