#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/91/4329103.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_4329103
loop_
_publ_author_name
'Gina M. Chiarella'
'F. Albert Cotton'
'Naresh S. Dalal'
'Carlos A. Murillo'
'Zhenxing Wang'
'Mark D. Young'
_publ_section_title
;
 Direct Evidence from Electron Paramagnetic Resonance for Additional
 Configurations in Uncommon Paddlewheel Re27+ Units Surrounded by an
 Unsymmetrical Bicyclic Guanidinate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5257
_journal_page_last               5263
_journal_paper_doi               10.1021/ic300169f
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety
'C30 H46 F6 N12 O6 Re2 S2, 0.6(O6 S2),C4, 0.79(C F3), C2, 2(C)'
_chemical_formula_sum            'C38.75 H46 F8.5 N12 O9.5 Re2 S3.25'
_chemical_formula_weight         1469.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           67
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2a 2'
_symmetry_space_group_name_H-M   'C m m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.5175(13)
_cell_length_b                   17.4347(14)
_cell_length_c                   17.5012(14)
_cell_measurement_reflns_used    9673
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      2.33
_cell_volume                     5040.0(7)
_computing_cell_refinement       'APEX-II(BRUKER-NONIUS, 2008)'
_computing_data_collection       'APEX-II (BRUKER-NONIUS, 2008)'
_computing_data_reduction        'APEX-II (BRUKER-NONIUS, 2008'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Bruker 2000)'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'APEX II'
_diffrn_measurement_method       '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  0.1072
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25681
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.031
_exptl_absorpt_correction_T_max  0.6331
_exptl_absorpt_correction_T_min  0.4328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2006)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.937
_exptl_crystal_description       block
_exptl_crystal_F_000             2868
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.788
_refine_diff_density_min         -2.634
_refine_diff_density_rms         0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2670
_refine_ls_number_restraints     264
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0606P)²+156.6367P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1275
_reflns_number_gt                2241
_reflns_number_total             2670
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300169f_si_001_3.cif
_cod_data_source_block           Re2_hpp_4_SO3CF3_3_(3)
_cod_original_formula_sum        'C38.75 H46 F8.50 N12 O9.50 Re2 S3.25'
_cod_database_code               4329103
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z'
'-x, y+1/2, -z'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z'
'-x+1/2, y+1, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z'
'x, -y-1/2, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z'
'x+1/2, -y, z'
'-x+1/2, y+1/2, 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
C16 C 0.7500 0.8791(17) 0.5000 0.105(9) Uiso 1 2 d S . .
Re1 Re 0.0000 0.81253(2) 0.26532(2) 0.01153(17) Uani 1 2 d SU . .
S1 S 0.0000 1.03012(15) 0.29091(17) 0.0155(5) Uani 1 2 d S . .
O1 O 0.0000 0.9503(4) 0.2639(5) 0.0194(14) Uani 1 2 d SU . .
O2 O 0.0739(4) 1.0528(3) 0.3278(4) 0.0257(13) Uani 1 1 d . . .
F1 F 0.0000 1.1585(4) 0.2152(5) 0.0294(17) Uani 1 2 d S . .
F2 F 0.0655(3) 1.0676(3) 0.1602(3) 0.0331(13) Uani 1 1 d . . .
N1 N 0.1238(5) 0.8157(4) 0.2662(6) 0.0386(13) Uani 1 1 d DU . .
N2 N 0.2478(7) 0.7500 0.2669(9) 0.044(2) Uani 1 2 d SU . .
N3 N 0.0000 0.8160(6) 0.1488(6) 0.0361(17) Uani 1 2 d SDU . .
N4 N 0.0000 0.7500 0.0340(8) 0.040(2) Uani 1 4 d SDU . .
N5 N 0.0000 0.8150(6) 0.3833(6) 0.040(2) Uani 1 2 d SDU . .
N6 N 0.0000 0.7500 0.5003(11) 0.054(2) Uani 1 4 d SDU . .
C1 C 0.1647(8) 0.7500 0.2663(10) 0.038(2) Uani 1 2 d SU . .
C2 C 0.1659(9) 0.8830(10) 0.2288(13) 0.0522(17) Uani 0.515(18) 1 d PDU A 1
H2A H 0.1708 0.8744 0.1731 0.063 Uiso 0.515(18) 1 calc PR A 1
H2B H 0.1348 0.9307 0.2374 0.063 Uiso 0.515(18) 1 calc PR A 1
C2A C 0.1670(9) 0.8831(10) 0.3011(14) 0.0522(17) Uani 0.485(18) 1 d PD A 2
H2A1 H 0.1355 0.9307 0.2926 0.063 Uiso 0.485(18) 1 calc PR A 2
H2A2 H 0.1733 0.8755 0.3568 0.063 Uiso 0.485(18) 1 calc PR A 2
C3 C 0.2476(6) 0.8893(7) 0.2641(8) 0.0530(16) Uani 1 1 d DU . .
H3A H 0.2390 0.9021 0.3174 0.064 Uiso 1 1 d R A .
H3B H 0.2776 0.9312 0.2411 0.064 Uiso 1 1 d R . .
C4 C 0.2958(8) 0.8202(6) 0.2631(9) 0.0528(16) Uani 1 1 d U A .
H4A H 0.3256 0.8200 0.2153 0.063 Uiso 1 1 d R . .
H4B H 0.3349 0.8209 0.3045 0.063 Uiso 1 1 d R . .
C5 C 0.0000 0.7500 0.1096(11) 0.036(2) Uani 1 4 d SU . .
C6 C 0.0398(12) 0.8818(9) 0.1074(9) 0.041(2) Uani 0.50 1 d PDU . .
H6A H 0.0961 0.8701 0.0996 0.049 Uiso 0.50 1 d PR . .
H6B H 0.0359 0.9282 0.1367 0.049 Uiso 0.50 1 d PR . .
C7 C 0.0000 0.8902(8) 0.0343(7) 0.046(2) Uani 1 2 d SDU . .
H7A H 0.0260 0.9308 0.0065 0.055 Uiso 0.50 1 d PR A .
H7B H -0.0550 0.9054 0.0432 0.055 Uiso 0.50 1 d PR . .
C8 C 0.0000 0.8202(6) -0.0147(7) 0.043(2) Uani 1 2 d SDU A .
H8A H -0.0476 0.8205 -0.0472 0.052 Uiso 0.50 1 d PR . .
H8B H 0.0476 0.8205 -0.0472 0.052 Uiso 0.50 1 d PR . .
C9 C 0.0000 0.7500 0.4219(14) 0.053(3) Uani 1 4 d SU . .
C10 C 0.0452(13) 0.8785(11) 0.4241(11) 0.055(3) Uani 0.50 1 d PDU . .
H10A H 0.0459 0.9248 0.3945 0.066 Uiso 0.50 1 d PR . .
H10B H 0.1000 0.8633 0.4341 0.066 Uiso 0.50 1 d PR . .
C11 C 0.0000 0.8897(9) 0.4971(9) 0.055(2) Uani 1 2 d SDU . .
H11A H -0.0118 0.9404 0.5154 0.066 Uiso 0.50 1 d PR A .
C12 C -0.0273(15) 0.8199(8) 0.5441(11) 0.054(2) Uani 0.50 1 d PDU . .
H12A H 0.0000 0.8207 0.5931 0.065 Uiso 1 2 d SR . .
H12B H -0.0848 0.8201 0.5518 0.065 Uiso 0.50 1 d PR . .
C13 C 0.0000 1.0837(7) 0.2021(8) 0.023(3) Uani 1 2 d S . .
S2 S 0.2543(6) 0.7500 0.9582(5) 0.0647(5) Uani 0.604(13) 2 d SPDU . 1
O3 O 0.2029(9) 0.8161(5) 0.9197(10) 0.0655(6) Uani 0.604(13) 1 d PDU . 1
O4 O 0.3309(9) 0.7500 0.9247(13) 0.0646(6) Uani 0.604(13) 2 d SPDU . 1
C14 C 0.2332(18) 0.7500 0.9385(12) 0.0647(5) Uani 0.396(13) 2 d SPDU . 2
F3 F 0.1972(12) 0.8170(5) 0.9520(13) 0.0655(6) Uani 0.396(13) 1 d PDU . 2
F4 F 0.2987(15) 0.7500 0.8957(15) 0.0646(6) Uani 0.396(13) 2 d SPDU . 2
C15 C 0.737(3) 0.7500 0.4625(11) 0.076(9) Uiso 0.47(3) 2 d SPD . 1
C19 C 0.719(2) 1.0000 0.5000 0.076(9) Uiso 0.53(3) 2 d SP . 2
C18 C 0.2500 0.0000 0.8849(12) 0.21(2) Uiso 1 2 d SD . .
C17 C 0.2500 0.0000 0.9652(6) 0.108(10) Uiso 1 2 d SD . .
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
N3 Re1 N1 90.4(3) . .
N3 Re1 N1 90.4(3) . 12
N1 Re1 N1 176.8(4) . 12
N3 Re1 N5 177.1(4) . .
N1 Re1 N5 89.5(3) . .
N1 Re1 N5 89.5(3) 12 .
N3 Re1 Re1 91.7(3) . 2_565
N1 Re1 Re1 91.5(2) . 2_565
N1 Re1 Re1 91.5(2) 12 2_565
N5 Re1 Re1 91.2(3) . 2_565
N3 Re1 O1 87.7(3) . .
N1 Re1 O1 88.5(2) . .
N1 Re1 O1 88.5(2) 12 .
N5 Re1 O1 89.4(4) . .
Re1 Re1 O1 179.41(19) 2_565 .
O2 S1 O2 116.4(5) . 12
O2 S1 O1 113.9(3) . .
O2 S1 O1 113.9(3) 12 .
O2 S1 C13 104.1(3) . .
O2 S1 C13 104.1(3) 12 .
O1 S1 C13 102.2(5) . .
S1 O1 Re1 160.7(5) . .
C1 N1 C2A 115.6(12) . .
C1 N1 C2 115.7(12) . .
C2A N1 C2 49.6(13) . .
C1 N1 Re1 119.0(7) . .
C2A N1 Re1 119.9(8) . .
C2 N1 Re1 118.5(8) . .
C1 N2 C4 122.9(6) . .
C1 N2 C4 122.9(6) . 11_575
C4 N2 C4 113.9(13) . 11_575
C5 N3 C6 114.0(12) . .
C5 N3 C6 114.0(12) . 12
C6 N3 C6 51.8(16) . 12
C5 N3 Re1 119.1(9) . .
C6 N3 Re1 120.2(8) . .
C6 N3 Re1 120.2(8) 12 .
C5 N4 C8 124.8(6) . 2_565
C5 N4 C8 124.8(6) . .
C8 N4 C8 110.3(13) 2_565 .
C9 N5 C10 112.7(14) . .
C9 N5 C10 112.7(14) . 12
C10 N5 C10 59.0(18) . 12
C9 N5 Re1 119.6(11) . .
C10 N5 Re1 119.2(9) . .
C10 N5 Re1 119.2(9) 12 .
C9 N6 C12 120.5(10) . 12
C9 N6 C12 120.5(10) . 2_565
C12 N6 C12 107.8(16) 12 2_565
C9 N6 C12 120.5(10) . .
C12 N6 C12 119(2) 2_565 .
C9 N6 C12 120.5(10) . 11_575
C12 N6 C12 119(2) 12 11_575
C12 N6 C12 107.8(16) . 11_575
N1 C1 N1 118.9(12) . 11_575
N1 C1 N2 120.5(6) . .
N1 C1 N2 120.5(6) 11_575 .
C3 C2 N1 107.2(10) . .
C3 C2 H2A 110.3 . .
N1 C2 H2A 110.3 . .
C3 C2 H2B 110.3 . .
N1 C2 H2B 110.3 . .
H2A C2 H2B 108.5 . .
C3 C2A N1 107.8(11) . .
C3 C2A H2A1 110.2 . .
N1 C2A H2A1 110.2 . .
C3 C2A H2A2 110.2 . .
N1 C2A H2A2 110.2 . .
H2A1 C2A H2A2 108.5 . .
N1 C2A H3A 137.8 . .
H2A1 C2A H3A 107.9 . .
H2A2 C2A H3A 73.4 . .
C4 C3 C2A 116.1(13) . .
C4 C3 C2 115.7(13) . .
C2A C3 C2 50.4(13) . .
C4 C3 H3A 106.5 . .
C2A C3 H3A 57.7 . .
C2 C3 H3A 106.5 . .
C4 C3 H3B 110.0 . .
C2A C3 H3B 133.9 . .
C2 C3 H3B 110.2 . .
H3A C3 H3B 107.5 . .
C3 C4 N2 113.5(11) . .
C3 C4 H4A 107.1 . .
N2 C4 H4A 108.1 . .
C3 C4 H4B 110.3 . .
N2 C4 H4B 109.8 . .
H4A C4 H4B 107.9 . .
N4 C5 N3 120.8(8) . 2_565
N4 C5 N3 120.8(8) . .
N3 C5 N3 118.5(16) 2_565 .
C6 C6 C7 62.9(8) 12 .
C6 C6 N3 64.1(8) 12 .
C7 C6 N3 107.7(12) . .
C6 C6 H6A 165.3 12 .
C7 C6 H6A 109.7 . .
N3 C6 H6A 109.2 . .
C6 C6 H6B 86.2 12 .
C7 C6 H6B 110.9 . .
N3 C6 H6B 110.7 . .
H6A C6 H6B 108.6 . .
C6 C7 C6 54.1(16) . 12
C6 C7 C8 115.2(12) . .
C6 C7 C8 115.2(12) 12 .
C6 C7 H7A 108.6 . .
C6 C7 H7A 136.6 12 .
C8 C7 H7A 108.2 . .
C6 C7 H7B 108.4 . .
C6 C7 H7B 56.8 12 .
C8 C7 H7B 108.7 . .
H7A C7 H7B 107.6 . .
C7 C8 N4 110.1(10) . .
C7 C8 H8A 109.5 . .
N4 C8 H8A 109.8 . .
C7 C8 H8B 109.5 . .
N4 C8 H8B 109.8 . .
H8A C8 H8B 108.2 . .
N5 C9 N5 118(2) . 2_565
N5 C9 N6 120.8(10) . .
N5 C9 N6 120.8(10) 2_565 .
C10 C10 C11 60.0(9) 12 .
C10 C10 N5 60.5(9) 12 .
C11 C10 N5 104.7(13) . .
C10 C10 H10A 90.8 12 .
C11 C10 H10A 111.1 . .
N5 C10 H10A 111.5 . .
C10 C10 H10B 160.6 12 .
C11 C10 H10B 110.6 . .
N5 C10 H10B 110.4 . .
H10A C10 H10B 108.6 . .
C10 C11 C10 60.0(18) . 12
C10 C11 C12 102.0(15) . 12
C10 C11 C12 120.1(15) 12 12
C10 C11 C12 120.1(15) . .
C10 C11 C12 102.0(15) 12 .
C10 C11 H11A 120.4 . .
C10 C11 H11A 107.7 12 .
C12 C11 H11A 127.6 12 .
C12 C11 H11A 119.4 . .
C12 C12 N6 72.6(10) 12 .
C12 C12 C11 72.9(9) 12 .
N6 C12 C11 106.3(12) . .
C12 C12 H12A 62.3 12 .
N6 C12 H12A 108.8 . .
C11 C12 H12A 109.1 . .
C12 C12 H12B 172.0 12 .
N6 C12 H12B 111.6 . .
C11 C12 H12B 111.3 . .
H12A C12 H12B 109.6 . .
F1 C13 F2 107.5(7) . .
F1 C13 F2 107.5(7) . 12
F2 C13 F2 108.1(10) . 12
F1 C13 S1 111.1(9) . .
F2 C13 S1 111.2(6) . .
F2 C13 S1 111.2(6) 12 .
O4 S2 S2 120.5(14) . 13_567
O4 S2 O3 108.0(8) . 11_575
S2 S2 O3 111.8(8) 13_567 11_575
O4 S2 O3 108.0(8) . .
S2 S2 O3 111.8(8) 13_567 .
O3 S2 O3 93.5(11) 11_575 .
F4 C14 F3 117.9(9) . 11_575
F4 C14 F3 117.9(9) . .
F3 C14 F3 123(2) 11_575 .
C17 C17 C18 180.000(8) 4_557 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 N3 2.040(11) .
Re1 N1 2.045(8) .
Re1 N1 2.045(8) 12
Re1 N5 2.065(11) .
Re1 Re1 2.1804(8) 2_565
Re1 O1 2.402(8) .
S1 O2 1.436(6) .
S1 O2 1.436(6) 12
S1 O1 1.470(8) .
S1 C13 1.813(13) .
F1 C13 1.324(14) .
F2 C13 1.336(9) .
N1 C1 1.330(10) .
N1 C2A 1.505(10) .
N1 C2 1.513(10) .
N2 C1 1.373(18) .
N2 C4 1.461(13) .
N2 C4 1.461(13) 11_575
N3 C5 1.340(14) .
N3 C6 1.508(10) .
N3 C6 1.508(10) 12
N4 C5 1.32(2) .
N4 C8 1.492(9) 2_565
N4 C8 1.492(9) .
N5 C9 1.319(16) .
N5 C10 1.515(10) .
N5 C10 1.515(10) 12
N6 C9 1.37(3) .
N6 C12 1.509(10) 12
N6 C12 1.509(10) 2_565
N6 C12 1.509(10) .
N6 C12 1.509(10) 11_575
C1 N1 1.330(10) 11_575
C2 C3 1.488(10) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C2A C3 1.485(10) .
C2A H2A1 0.9900 .
C2A H2A2 0.9900 .
C2A H3A 1.2676 .
C3 C4 1.444(16) .
C3 H3A 0.9699 .
C3 H3B 0.9701 .
C4 H4A 0.9701 .
C4 H4B 0.9700 .
C5 N3 1.340(14) 2_565
C6 C6 1.32(4) 12
C6 C7 1.446(16) .
C6 H6A 0.9601 .
C6 H6B 0.9601 .
C7 C6 1.446(16) 12
C7 C8 1.490(14) .
C7 H7A 0.9600 .
C7 H7B 0.9601 .
C8 H8A 0.9698 .
C8 H8B 0.9698 .
C9 N5 1.319(16) 2_565
C10 C10 1.49(4) 12
C10 C11 1.492(17) .
C10 H10A 0.9599 .
C10 H10B 0.9599 .
C11 C10 1.492(17) 12
C11 C12 1.535(17) 12
C11 C12 1.535(17) .
C11 H11A 0.9600 .
C12 C12 0.90(5) 12
C12 H12A 0.9695 .
C12 H12B 0.9598 .
C13 F2 1.336(9) 12
S2 O4 1.394(14) .
S2 S2 1.469(17) 13_567
S2 O3 1.583(12) 11_575
S2 O3 1.583(12) .
C14 F4 1.316(19) .
C14 F3 1.332(12) 11_575
C14 F3 1.332(12) .
C15 C15 1.38(2) 7_646
C19 C19 1.03(8) 6_665
C18 C17 1.40(2) .
C17 C17 1.22(2) 4_557
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 S1 O1 Re1 68.4(3) . .
O2 S1 O1 Re1 -68.4(3) 12 .
C13 S1 O1 Re1 180.000(5) . .
N3 Re1 O1 S1 180.000(3) . .
N1 Re1 O1 S1 -89.5(3) . .
N1 Re1 O1 S1 89.5(3) 12 .
N5 Re1 O1 S1 0.000(3) . .
N3 Re1 N1 C1 -91.5(11) . .
N5 Re1 N1 C1 91.4(11) . .
Re1 Re1 N1 C1 0.2(11) 2_565 .
O1 Re1 N1 C1 -179.2(11) . .
N3 Re1 N1 C2A 115.9(13) . .
N5 Re1 N1 C2A -61.2(13) . .
Re1 Re1 N1 C2A -152.4(13) 2_565 .
O1 Re1 N1 C2A 28.2(13) . .
N3 Re1 N1 C2 58.5(12) . .
N5 Re1 N1 C2 -118.6(12) . .
Re1 Re1 N1 C2 150.2(12) 2_565 .
O1 Re1 N1 C2 -29.2(12) . .
N1 Re1 N3 C5 91.6(2) . .
N1 Re1 N3 C5 -91.6(2) 12 .
Re1 Re1 N3 C5 0.000(3) 2_565 .
O1 Re1 N3 C5 180.000(3) . .
N1 Re1 N3 C6 -58.1(10) . .
N1 Re1 N3 C6 118.8(10) 12 .
Re1 Re1 N3 C6 -149.7(10) 2_565 .
O1 Re1 N3 C6 30.3(10) . .
N1 Re1 N3 C6 -118.8(10) . 12
N1 Re1 N3 C6 58.1(10) 12 12
Re1 Re1 N3 C6 149.7(10) 2_565 12
O1 Re1 N3 C6 -30.3(10) . 12
N1 Re1 N5 C9 -91.5(2) . .
N1 Re1 N5 C9 91.5(2) 12 .
Re1 Re1 N5 C9 0.000(5) 2_565 .
O1 Re1 N5 C9 180.000(5) . .
N1 Re1 N5 C10 54.1(12) . .
N1 Re1 N5 C10 -122.8(12) 12 .
Re1 Re1 N5 C10 145.7(11) 2_565 .
O1 Re1 N5 C10 -34.3(11) . .
N1 Re1 N5 C10 122.8(12) . 12
N1 Re1 N5 C10 -54.1(12) 12 12
Re1 Re1 N5 C10 -145.7(11) 2_565 12
O1 Re1 N5 C10 34.3(11) . 12
C2A N1 C1 N1 153.3(14) . 11_575
C2 N1 C1 N1 -151.2(14) . 11_575
Re1 N1 C1 N1 0(2) . 11_575
C2A N1 C1 N2 -26(2) . .
C2 N1 C1 N2 29(2) . .
Re1 N1 C1 N2 180.0(12) . .
C4 N2 C1 N1 -4(3) . .
C4 N2 C1 N1 -176.8(14) 11_575 .
C4 N2 C1 N1 176.8(14) . 11_575
C4 N2 C1 N1 4(3) 11_575 11_575
C1 N1 C2 C3 -52(2) . .
C2A N1 C2 C3 50.3(13) . .
Re1 N1 C2 C3 156.7(11) . .
C1 N1 C2A C3 52(2) . .
C2 N1 C2A C3 -50.7(13) . .
Re1 N1 C2A C3 -154.2(11) . .
N1 C2A C3 C4 -52(2) . .
N1 C2A C3 C2 51.0(13) . .
N1 C2 C3 C4 53(2) . .
N1 C2 C3 C2A -50.4(13) . .
C2A C3 C4 N2 25.5(19) . .
C2 C3 C4 N2 -30.9(19) . .
C1 N2 C4 C3 4(2) . .
C4 N2 C4 C3 177.9(9) 11_575 .
C8 N4 C5 N3 0.000(4) 2_565 2_565
C8 N4 C5 N3 180.000(3) . 2_565
C8 N4 C5 N3 180.000(3) 2_565 .
C8 N4 C5 N3 0.000(4) . .
C6 N3 C5 N4 -28.6(9) . .
C6 N3 C5 N4 28.6(9) 12 .
Re1 N3 C5 N4 180.000(3) . .
C6 N3 C5 N3 151.4(9) . 2_565
C6 N3 C5 N3 -151.4(9) 12 2_565
Re1 N3 C5 N3 0.000(4) . 2_565
C5 N3 C6 C6 102.5(7) . 12
Re1 N3 C6 C6 -106.4(8) . 12
C5 N3 C6 C7 55.8(16) . .
C6 N3 C6 C7 -46.7(15) 12 .
Re1 N3 C6 C7 -153.1(9) . .
N3 C6 C7 C6 47.3(15) . 12
C6 C6 C7 C8 -103.9(8) 12 .
N3 C6 C7 C8 -56.6(15) . .
C6 C7 C8 N4 30.2(9) . .
C6 C7 C8 N4 -30.2(9) 12 .
C5 N4 C8 C7 0.000(3) . .
C8 N4 C8 C7 180.000(3) 2_565 .
C10 N5 C9 N5 -147.7(10) . 2_565
C10 N5 C9 N5 147.7(10) 12 2_565
Re1 N5 C9 N5 0.000(6) . 2_565
C10 N5 C9 N6 32.3(10) . .
C10 N5 C9 N6 -32.3(10) 12 .
Re1 N5 C9 N6 180.000(4) . .
C12 N6 C9 N5 -20.3(11) 12 .
C12 N6 C9 N5 -159.7(11) 2_565 .
C12 N6 C9 N5 20.3(11) . .
C12 N6 C9 N5 159.7(11) 11_575 .
C12 N6 C9 N5 159.7(11) 12 2_565
C12 N6 C9 N5 20.3(11) 2_565 2_565
C12 N6 C9 N5 -159.7(11) . 2_565
C12 N6 C9 N5 -20.3(11) 11_575 2_565
C9 N5 C10 C10 -103.7(10) . 12
Re1 N5 C10 C10 108.4(10) . 12
C9 N5 C10 C11 -61.6(17) . .
C10 N5 C10 C11 42.1(18) 12 .
Re1 N5 C10 C11 150.5(10) . .
N5 C10 C11 C10 -42.4(18) . 12
C10 C10 C11 C12 118.0(12) 12 12
N5 C10 C11 C12 75.6(16) . 12
C10 C10 C11 C12 86.7(14) 12 .
N5 C10 C11 C12 44(2) . .
C9 N6 C12 C12 -100.6(6) . 12
C12 N6 C12 C12 79.4(6) 2_565 12
C12 N6 C12 C12 115.4(17) 11_575 12
C9 N6 C12 C11 -34.9(19) . .
C12 N6 C12 C11 65.7(15) 12 .
C12 N6 C12 C11 145.1(19) 2_565 .
C12 N6 C12 C11 -178.9(5) 11_575 .
C10 C11 C12 C12 64.8(12) . 12
C10 C11 C12 C12 126.9(10) 12 12
C10 C11 C12 N6 -1(2) . .
C10 C11 C12 N6 61.4(17) 12 .
C12 C11 C12 N6 -65.5(15) 12 .
O2 S1 C13 F1 -61.2(3) . .
O2 S1 C13 F1 61.2(3) 12 .
O1 S1 C13 F1 180.000(2) . .
O2 S1 C13 F2 58.6(8) . .
O2 S1 C13 F2 -179.1(7) 12 .
O1 S1 C13 F2 -60.3(7) . .
O2 S1 C13 F2 179.1(7) . 12
O2 S1 C13 F2 -58.6(8) 12 12
O1 S1 C13 F2 60.3(7) . 12
