#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/57/4315771.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_4315771
loop_
_publ_author_name
'Theshini Perera'
'Patricia A. Marzilli'
'Frank R. Fronczek'
'Luigi G. Marzilli'
_publ_section_title
;
 NH NMR Shifts of New Structurally Characterized
 fac-[Re(CO)3(polyamine)]n+ Complexes Probed via Outer-Sphere
 Hydrogen-Bonding Interactions to Anions, Including the Paramagnetic
 [ReIVBr6]2- Anion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5560
_journal_page_last               5572
_journal_paper_doi               10.1021/ic100386c
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C12 H25 N4 O3 Re, 2(P F6)'
_chemical_formula_sum            'C12 H25 F12 N4 O3 P2 Re'
_chemical_formula_weight         749.50
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n 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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.620(2)
_cell_length_b                   9.5359(5)
_cell_length_c                   7.9455(5)
_cell_measurement_reflns_used    5807
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      35.6
_cell_measurement_theta_min      2.5
_cell_volume                     2244.2(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare  et al., 1999)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Nonius KappaCCD (with Oxford Cryostream)'
_diffrn_measurement_method       ' ω scans with κ offsets'
_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  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            89375
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         35.6
_diffrn_reflns_theta_min         2.7
_exptl_absorpt_coefficient_mu    5.680
_exptl_absorpt_correction_T_max  0.600
_exptl_absorpt_correction_T_min  0.396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'needle fragment'
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.36
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       0.00058(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         5413
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.030
_refine_ls_R_factor_gt           0.023
_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)+(0.0294P)²+2.1227P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.054
_refine_ls_wR_factor_ref         0.057
_reflns_number_gt                4742
_reflns_number_total             5413
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic100386c_si_002_5.cif
_cod_data_source_block           Theshini69
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_Hall     '-P 2ac 2n '
_cod_original_sg_symbol_H-M      'P n m a '
_cod_database_code               4315771
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -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
Re1 Re 0.151923(3) 0.7500 0.544945(11) 0.01258(3) Uani 1 2 d S . .
O1 O 0.21253(8) 0.7500 0.2325(3) 0.0274(5) Uani 1 2 d S . .
O2 O 0.09123(5) 0.96953(16) 0.3756(2) 0.0269(3) Uani 1 1 d . . .
N1 N 0.11688(8) 0.7500 0.8006(3) 0.0162(4) Uani 1 2 d S . .
C1 C 0.18884(9) 0.7500 0.3473(3) 0.0183(5) Uani 1 2 d S . .
C2 C 0.11408(7) 0.8890(2) 0.4427(2) 0.0179(3) Uiso 1 1 d . . .
C4 C 0.14558(15) 0.6762(5) 0.9308(5) 0.0233(8) Uiso 0.50 1 d PD . -1
H4A H 0.1320 0.6886 1.0408 0.028 Uiso 0.50 1 d PR . -1
H4B H 0.1752 0.7192 0.9338 0.028 Uiso 0.50 1 d PR . -1
C5 C 0.1510(2) 0.5097(7) 0.8961(8) 0.0252(15) Uiso 0.50 1 d PD . -1
H5A H 0.1631 0.4651 0.9962 0.030 Uiso 0.50 1 d PR . -1
H5B H 0.1215 0.4692 0.8743 0.030 Uiso 0.50 1 d PR . -1
C6 C 0.1793(2) 0.4776(6) 0.7524(8) 0.0302(13) Uiso 0.50 1 d PD . -1
H6A H 0.2045 0.4222 0.7929 0.036 Uiso 0.50 1 d PR . -1
H6B H 0.1628 0.4203 0.6724 0.036 Uiso 0.50 1 d PR . -1
N2 N 0.19819(15) 0.5985(5) 0.6679(6) 0.0213(9) Uiso 0.50 1 d P . -1
H21N H 0.2172 0.5664 0.5884 0.026 Uiso 0.50 1 d PR . -1
H22N H 0.2150 0.6471 0.7421 0.026 Uiso 0.50 1 d PR . -1
C7 C 0.10843(13) 0.8933(4) 0.8653(5) 0.0197(6) Uiso 0.50 1 d PD . -2
H7A H 0.0881 0.8868 0.9607 0.024 Uiso 0.50 1 d PR . -2
H7B H 0.0932 0.9471 0.7786 0.024 Uiso 0.50 1 d PR . -2
C8 C 0.15096(18) 0.9741(6) 0.9212(7) 0.0174(11) Uiso 0.50 1 d PD . -2
H8A H 0.1730 0.9128 0.9737 0.021 Uiso 0.50 1 d PR . -2
H8B H 0.1433 1.0491 0.9985 0.021 Uiso 0.50 1 d PR . -2
C9 C 0.1687(2) 1.0336(5) 0.7516(6) 0.0214(10) Uiso 0.50 1 d PD . -2
H9A H 0.1432 1.0656 0.6852 0.026 Uiso 0.50 1 d PR . -2
H9B H 0.1878 1.1142 0.7740 0.026 Uiso 0.50 1 d PR . -2
N3 N 0.19496(14) 0.9276(5) 0.6487(6) 0.0186(8) Uiso 0.50 1 d P . -2
H31N H 0.2168 0.8909 0.7138 0.022 Uiso 0.50 1 d PR . -2
H32N H 0.2083 0.9722 0.5623 0.022 Uiso 0.50 1 d PR . -2
C10 C 0.07200(12) 0.6717(4) 0.8005(5) 0.0168(6) Uani 0.50 1 d P . -1
H10A H 0.0761 0.5826 0.7435 0.020 Uiso 0.50 1 d PR . -1
H10B H 0.0636 0.6517 0.9160 0.020 Uiso 0.50 1 d PR . -1
C11 C 0.03328(9) 0.7500 0.7165(4) 0.0174(4) Uani 1 2 d S . .
H11A H 0.0263 0.8342 0.7798 0.021 Uiso 0.50 1 d PR . .
H11B H 0.0420 0.7776 0.6035 0.021 Uiso 0.50 1 d PR . .
C12 C -0.00789(12) 0.6553(4) 0.7085(5) 0.0172(6) Uani 0.50 1 d P . -1
H12A H -0.0102 0.6001 0.8108 0.021 Uiso 0.50 1 d PR . -1
H12B H -0.0056 0.5916 0.6137 0.021 Uiso 0.50 1 d PR . -1
N4 N -0.04967(8) 0.7500 0.6892(3) 0.0204(4) Uani 1 2 d S . .
H41N H -0.0744 0.6971 0.6845 0.025 Uiso 0.50 1 calc PR . -1
H42N H -0.0473 0.7999 0.5950 0.025 Uiso 0.50 1 calc PR . -1
H43N H -0.0515 0.8077 0.7770 0.025 Uiso 0.50 1 calc PR . -1
P1 P 0.18830(2) 0.2500 0.29185(9) 0.01797(12) Uani 1 2 d S . .
F1 F 0.14240(6) 0.2500 0.1859(3) 0.0281(4) Uani 1 2 d S . .
F2 F 0.21660(6) 0.2500 0.1197(2) 0.0257(4) Uani 1 2 d S . .
F3 F 0.23499(8) 0.2500 0.3965(3) 0.0498(7) Uani 1 2 d S . .
F4 F 0.15954(9) 0.2500 0.4614(3) 0.0411(6) Uani 1 2 d S . .
F5 F 0.18906(6) 0.08274(15) 0.2922(2) 0.0407(4) Uani 1 1 d . . .
P2 P 0.03207(3) 0.2500 0.80057(10) 0.02564(15) Uani 1 2 d S . .
F7 F 0.04113(7) 0.13283(18) 0.9388(2) 0.0516(5) Uani 1 1 d . . .
F8 F -0.01988(7) 0.2500 0.8460(3) 0.0414(5) Uani 1 2 d S . .
F9A F 0.02282(13) 0.4001(3) 0.6896(4) 0.0355(7) Uani 0.50 1 d P . .
F9B F 0.02438(14) 0.3372(4) 0.6394(4) 0.0399(8) Uani 0.50 1 d P . .
F10 F 0.08435(9) 0.2500 0.7560(4) 0.0641(9) Uani 1 2 d S . .
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'
F F 0.0171 0.0103 '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'
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
C1 Re1 C2 89.22(8) . 8_575 ?
C1 Re1 C2 89.22(8) . . ?
C2 Re1 C2 87.50(11) 8_575 . ?
C1 Re1 N2 90.48(13) . 8_575 ?
C2 Re1 N2 176.87(14) 8_575 8_575 ?
C2 Re1 N2 95.61(14) . 8_575 ?
C1 Re1 N2 90.48(13) . . ?
C2 Re1 N2 95.61(14) 8_575 . ?
C2 Re1 N2 176.87(14) . . ?
N2 Re1 N2 81.3(3) 8_575 . ?
C1 Re1 N3 88.70(12) . . ?
C2 Re1 N3 175.14(13) 8_575 . ?
C2 Re1 N3 88.08(13) . . ?
N2 Re1 N3 7.72(16) 8_575 . ?
N2 Re1 N3 88.80(18) . . ?
C1 Re1 N3 88.70(12) . 8_575 ?
C2 Re1 N3 88.08(13) 8_575 8_575 ?
C2 Re1 N3 175.14(13) . 8_575 ?
N2 Re1 N3 88.80(18) 8_575 8_575 ?
N2 Re1 N3 7.72(16) . 8_575 ?
N3 Re1 N3 96.3(2) . 8_575 ?
C1 Re1 N1 172.21(10) . . ?
C2 Re1 N1 96.40(7) 8_575 . ?
C2 Re1 N1 96.40(7) . . ?
N2 Re1 N1 83.62(13) 8_575 . ?
N2 Re1 N1 83.62(13) . . ?
N3 Re1 N1 86.11(12) . . ?
N3 Re1 N1 86.11(12) 8_575 . ?
C7 N1 C7 134.6(3) 8_575 . ?
C7 N1 C4 106.7(3) 8_575 8_575 ?
C7 N1 C4 55.2(2) . 8_575 ?
C7 N1 C4 55.2(2) 8_575 . ?
C7 N1 C4 106.7(3) . . ?
C4 N1 C4 55.4(3) 8_575 . ?
C7 N1 C10 107.7(2) 8_575 8_575 ?
C7 N1 C10 53.2(2) . 8_575 ?
C4 N1 C10 105.2(2) 8_575 8_575 ?
C4 N1 C10 135.9(3) . 8_575 ?
C7 N1 C10 53.2(2) 8_575 . ?
C7 N1 C10 107.7(2) . . ?
C4 N1 C10 135.9(3) 8_575 . ?
C4 N1 C10 105.2(2) . . ?
C10 N1 C10 58.6(3) 8_575 . ?
C7 N1 Re1 112.70(17) 8_575 . ?
C7 N1 Re1 112.70(17) . . ?
C4 N1 Re1 110.7(2) 8_575 . ?
C4 N1 Re1 110.7(2) . . ?
C10 N1 Re1 113.34(18) 8_575 . ?
C10 N1 Re1 113.34(18) . . ?
O1 C1 Re1 177.3(2) . . ?
O2 C2 Re1 177.38(17) . . ?
N1 C4 C5 113.3(4) . . ?
N1 C4 H4A 109.0 . . ?
C5 C4 H4A 108.3 . . ?
N1 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.6 . . ?
C6 C5 C4 113.4(5) . . ?
C6 C5 H5A 109.8 . . ?
C4 C5 H5A 109.1 . . ?
C6 C5 H5B 107.2 . . ?
C4 C5 H5B 109.4 . . ?
H5A C5 H5B 107.7 . . ?
N2 C6 C5 114.9(5) . . ?
N2 C6 H6A 106.8 . . ?
C5 C6 H6A 107.4 . . ?
N2 C6 H6B 109.9 . . ?
C5 C6 H6B 110.1 . . ?
H6A C6 H6B 107.4 . . ?
C6 N2 Re1 119.0(4) . . ?
C6 N2 H21N 107.2 . . ?
Re1 N2 H21N 107.4 . . ?
C6 N2 H22N 108.7 . . ?
Re1 N2 H22N 107.1 . . ?
H21N N2 H22N 106.8 . . ?
N1 C7 C8 115.0(3) . . ?
N1 C7 H7A 108.5 . . ?
C8 C7 H7A 108.3 . . ?
N1 C7 H7B 108.7 . . ?
C8 C7 H7B 108.7 . . ?
H7A C7 H7B 107.4 . . ?
C7 C8 C9 102.1(4) . . ?
C7 C8 H8A 111.8 . . ?
C9 C8 H8A 111.5 . . ?
C7 C8 H8B 111.1 . . ?
C9 C8 H8B 111.0 . . ?
H8A C8 H8B 109.2 . . ?
N3 C9 C8 113.4(4) . . ?
N3 C9 H9A 108.4 . . ?
C8 C9 H9A 108.8 . . ?
N3 C9 H9B 109.2 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.7 . . ?
C9 N3 Re1 113.9(3) . . ?
C9 N3 H31N 108.6 . . ?
Re1 N3 H31N 108.8 . . ?
C9 N3 H32N 108.8 . . ?
Re1 N3 H32N 108.8 . . ?
H31N N3 H32N 107.8 . . ?
C11 C10 N1 114.6(2) . . ?
C11 C10 H10A 108.6 . . ?
N1 C10 H10A 108.6 . . ?
C11 C10 H10B 108.5 . . ?
N1 C10 H10B 108.7 . . ?
H10A C10 H10B 107.5 . . ?
C12 C11 C12 73.0(3) . 8_575 ?
C12 C11 C10 109.3(2) . . ?
C12 C11 C10 156.1(3) 8_575 . ?
C12 C11 C10 156.1(3) . 8_575 ?
C12 C11 C10 109.3(2) 8_575 8_575 ?
C10 C11 C10 58.7(3) . 8_575 ?
C12 C11 H11A 110.0 . . ?
C12 C11 H11A 50.0 8_575 . ?
C10 C11 H11A 109.8 . . ?
C10 C11 H11A 61.8 8_575 . ?
C12 C11 H11B 109.7 . . ?
C12 C11 H11B 90.8 8_575 . ?
C10 C11 H11B 109.7 . . ?
C10 C11 H11B 94.1 8_575 . ?
H11A C11 H11B 108.2 . . ?
C11 C12 N4 107.5(2) . . ?
C11 C12 H12A 110.2 . . ?
N4 C12 H12A 110.2 . . ?
C11 C12 H12B 110.4 . . ?
N4 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
C12 N4 C12 71.8(3) 8_575 . ?
C12 N4 H41N 176.3 8_575 . ?
C12 N4 H41N 109.5 . . ?
C12 N4 H42N 72.9 8_575 . ?
C12 N4 H42N 109.5 . . ?
H41N N4 H42N 109.5 . . ?
C12 N4 H43N 66.9 8_575 . ?
C12 N4 H43N 109.5 . . ?
H41N N4 H43N 109.5 . . ?
H42N N4 H43N 109.5 . . ?
F4 P1 F5 90.34(7) . 8_565 ?
F4 P1 F5 90.34(7) . . ?
F5 P1 F5 178.38(14) 8_565 . ?
F4 P1 F1 89.45(13) . . ?
F5 P1 F1 90.74(7) 8_565 . ?
F5 P1 F1 90.74(7) . . ?
F4 P1 F2 179.17(13) . . ?
F5 P1 F2 89.67(7) 8_565 . ?
F5 P1 F2 89.67(7) . . ?
F1 P1 F2 89.73(11) . . ?
F4 P1 F3 91.29(14) . . ?
F5 P1 F3 89.26(7) 8_565 . ?
F5 P1 F3 89.26(7) . . ?
F1 P1 F3 179.27(12) . . ?
F2 P1 F3 89.54(11) . . ?
F9B P2 F9B 65.2(3) 8_565 . ?
F9B P2 F8 92.62(17) 8_565 . ?
F9B P2 F8 92.62(17) . . ?
F9B P2 F10 87.64(18) 8_565 . ?
F9B P2 F10 87.64(18) . . ?
F8 P2 F10 179.70(16) . . ?
F9B P2 F7 167.63(15) 8_565 8_565 ?
F9B P2 F7 102.66(16) . 8_565 ?
F8 P2 F7 90.38(11) . 8_565 ?
F10 P2 F7 89.40(12) . 8_565 ?
F9B P2 F7 102.66(16) 8_565 . ?
F9B P2 F7 167.63(15) . . ?
F8 P2 F7 90.38(11) . . ?
F10 P2 F7 89.40(12) . . ?
F7 P2 F7 89.31(15) 8_565 . ?
F9B P2 F9A 90.0(2) . 8_565 ?
F8 P2 F9A 87.79(14) . 8_565 ?
F10 P2 F9A 92.37(14) . 8_565 ?
F7 P2 F9A 167.28(14) 8_565 8_565 ?
F9B P2 F9A 90.0(2) 8_565 . ?
F8 P2 F9A 87.79(14) . . ?
F10 P2 F9A 92.37(14) . . ?
F7 P2 F9A 78.12(13) 8_565 . ?
F7 P2 F9A 167.28(14) . . ?
F9A P2 F9A 114.4(2) 8_565 . ?
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 C1 1.914(3) . ?
Re1 C2 1.9167(19) 8_575 ?
Re1 C2 1.9167(19) . ?
Re1 N2 2.218(4) 8_575 ?
Re1 N2 2.218(4) . ?
Re1 N3 2.275(4) . ?
Re1 N3 2.275(4) 8_575 ?
Re1 N1 2.281(2) . ?
O1 C1 1.151(3) . ?
O2 C2 1.154(2) . ?
N1 C7 1.482(4) 8_575 ?
N1 C7 1.482(4) . ?
N1 C4 1.513(5) 8_575 ?
N1 C4 1.513(5) . ?
N1 C10 1.525(4) 8_575 ?
N1 C10 1.525(4) . ?
C4 C5 1.620(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9698 . ?
C5 C6 1.450(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9698 . ?
C6 N2 1.447(8) . ?
C6 H6A 0.9699 . ?
C6 H6B 0.9700 . ?
N2 H21N 0.8999 . ?
N2 H22N 0.9000 . ?
C7 C8 1.542(6) . ?
C7 H7A 0.9699 . ?
C7 H7B 0.9700 . ?
C8 C9 1.554(7) . ?
C8 H8A 0.9699 . ?
C8 H8B 0.9700 . ?
C9 N3 1.515(7) . ?
C9 H9A 0.9699 . ?
C9 H9B 0.9699 . ?
N3 H31N 0.8999 . ?
N3 H32N 0.9000 . ?
C10 C11 1.523(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.519(4) . ?
C11 C12 1.519(4) 8_575 ?
C11 C10 1.523(4) 8_575 ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N4 1.540(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
N4 C12 1.540(4) 8_575 ?
N4 H41N 0.8900 . ?
N4 H42N 0.8900 . ?
N4 H43N 0.8900 . ?
P1 F4 1.594(2) . ?
P1 F5 1.5951(15) 8_565 ?
P1 F5 1.5951(15) . ?
P1 F1 1.599(2) . ?
P1 F2 1.6043(19) . ?
P1 F3 1.614(2) . ?
P2 F9B 1.544(3) 8_565 ?
P2 F9B 1.544(3) . ?
P2 F8 1.581(2) . ?
P2 F10 1.589(3) . ?
P2 F7 1.5898(18) 8_565 ?
P2 F7 1.5898(18) . ?
P2 F9A 1.703(3) 8_565 ?
P2 F9A 1.703(3) . ?
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
C2 Re1 N1 C7 46.4(2) 8_575 . . 8_575 ?
C2 Re1 N1 C7 134.6(2) . . . 8_575 ?
N2 Re1 N1 C7 -130.5(2) 8_575 . . 8_575 ?
N2 Re1 N1 C7 -48.6(2) . . . 8_575 ?
N3 Re1 N1 C7 -137.8(2) . . . 8_575 ?
N3 Re1 N1 C7 -41.3(2) 8_575 . . 8_575 ?
C2 Re1 N1 C7 -134.6(2) 8_575 . . . ?
C2 Re1 N1 C7 -46.4(2) . . . . ?
N2 Re1 N1 C7 48.6(2) 8_575 . . . ?
N2 Re1 N1 C7 130.5(2) . . . . ?
N3 Re1 N1 C7 41.3(2) . . . . ?
N3 Re1 N1 C7 137.8(2) 8_575 . . . ?
C2 Re1 N1 C4 165.7(2) 8_575 . . 8_575 ?
C2 Re1 N1 C4 -106.1(2) . . . 8_575 ?
N2 Re1 N1 C4 -11.1(2) 8_575 . . 8_575 ?
N2 Re1 N1 C4 70.7(2) . . . 8_575 ?
N3 Re1 N1 C4 -18.5(2) . . . 8_575 ?
N3 Re1 N1 C4 78.1(2) 8_575 . . 8_575 ?
C2 Re1 N1 C4 106.1(2) 8_575 . . . ?
C2 Re1 N1 C4 -165.7(2) . . . . ?
N2 Re1 N1 C4 -70.7(2) 8_575 . . . ?
N2 Re1 N1 C4 11.1(2) . . . . ?
N3 Re1 N1 C4 -78.1(2) . . . . ?
N3 Re1 N1 C4 18.5(2) 8_575 . . . ?
C2 Re1 N1 C10 -76.32(17) 8_575 . . 8_575 ?
C2 Re1 N1 C10 11.87(17) . . . 8_575 ?
N2 Re1 N1 C10 106.8(2) 8_575 . . 8_575 ?
N2 Re1 N1 C10 -171.3(2) . . . 8_575 ?
N3 Re1 N1 C10 99.49(19) . . . 8_575 ?
N3 Re1 N1 C10 -163.9(2) 8_575 . . 8_575 ?
C2 Re1 N1 C10 -11.87(17) 8_575 . . . ?
C2 Re1 N1 C10 76.32(17) . . . . ?
N2 Re1 N1 C10 171.3(2) 8_575 . . . ?
N2 Re1 N1 C10 -106.8(2) . . . . ?
N3 Re1 N1 C10 163.95(19) . . . . ?
N3 Re1 N1 C10 -99.49(19) 8_575 . . . ?
C7 N1 C4 C5 36.9(4) 8_575 . . . ?
C7 N1 C4 C5 170.1(3) . . . . ?
C4 N1 C4 C5 -168.4(3) 8_575 . . . ?
C10 N1 C4 C5 116.2(4) 8_575 . . . ?
C10 N1 C4 C5 55.8(4) . . . . ?
Re1 N1 C4 C5 -67.0(4) . . . . ?
N1 C4 C5 C6 71.1(6) . . . . ?
C4 C5 C6 N2 1.0(8) . . . . ?
C5 C6 N2 Re1 -63.7(6) . . . . ?
C1 Re1 N2 C6 -133.1(4) . . . . ?
N2 Re1 N2 C6 136.5(4) 8_575 . . . ?
N3 Re1 N2 C6 138.2(4) . . . . ?
N3 Re1 N2 C6 -56.4(15) 8_575 . . . ?
N1 Re1 N2 C6 52.0(4) . . . . ?
C7 N1 C7 C8 108.2(5) 8_575 . . . ?
C4 N1 C7 C8 29.6(4) 8_575 . . . ?
C4 N1 C7 C8 51.1(4) . . . . ?
C10 N1 C7 C8 -173.5(5) 8_575 . . . ?
C10 N1 C7 C8 163.7(4) . . . . ?
Re1 N1 C7 C8 -70.6(4) . . . . ?
N1 C7 C8 C9 82.9(5) . . . . ?
C7 C8 C9 N3 -80.2(5) . . . . ?
C8 C9 N3 Re1 68.4(5) . . . . ?
C2 Re1 N3 C9 55.4(3) . . . . ?
N2 Re1 N3 C9 -112.1(17) 8_575 . . . ?
N2 Re1 N3 C9 -124.9(4) . . . . ?
N3 Re1 N3 C9 -126.8(3) 8_575 . . . ?
N1 Re1 N3 C9 -41.2(3) . . . . ?
C7 N1 C10 C11 -176.9(4) 8_575 . . . ?
C7 N1 C10 C11 50.2(3) . . . . ?
C4 N1 C10 C11 108.0(4) 8_575 . . . ?
C4 N1 C10 C11 163.7(3) . . . . ?
C10 N1 C10 C11 28.8(3) 8_575 . . . ?
Re1 N1 C10 C11 -75.2(3) . . . . ?
N1 C10 C11 C12 174.1(3) . . . . ?
N1 C10 C11 C12 -94.3(6) . . . 8_575 ?
N1 C10 C11 C10 -28.8(3) . . . 8_575 ?
C12 C11 C12 N4 3.5(3) 8_575 . . . ?
C10 C11 C12 N4 158.5(3) . . . . ?
C10 C11 C12 N4 103.0(5) 8_575 . . . ?
C11 C12 N4 C12 -3.5(3) . . . 8_575 ?
