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#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/94/4309419.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_4309419
loop_
_publ_author_name
'Niklaus Marti'
'Bernhard Spingler'
'Frank Breher'
'Roger Schibli'
_publ_contact_author_address
;
Department of Chemistry and Applied Biosciences
ETH Hoenggerberg
Wolgang-Pauli Str.
CH-8093 Zuerich
Switzerland
;
_publ_contact_author_email       roger.schibli@pharma.ethz.ch
_publ_contact_author_fax         '(+41) 44 633 13 67'
_publ_contact_author_name        'Prof. Dr. Roger Schibli'
_publ_section_title
;
Comparative Studies of Substitution Reactions of Rhenium(I)
Dicarbonyl-Nitrosyl and Tricarbonyl Complexes in Aqueous Media
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6082
_journal_page_last               6091
_journal_paper_doi               10.1021/ic050442h
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         '2(C11 H10 N3 O6 Re), C H4 O'
_chemical_formula_sum            'C23 H24 N6 O13 Re2'
_chemical_formula_weight         964.88
_chemical_name_common            Re(PADA)nitrosyl
_chemical_name_systematic
; 
Carbonyl-nitrosyl-picolylaminediaceticacid-rhenium
;
_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                 107.117(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6071(6)
_cell_length_b                   8.0573(3)
_cell_length_c                   24.7210(11)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    183(2)
_cell_volume                     2780.6(2)
_computing_cell_refinement       'IPDS (Stoe, 1999)'
_computing_data_collection       'IPDS (Stoe, 1999)'
_computing_data_reduction        'X-RED (Stoe, 1999)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '/f oscillation scan'
_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  0.0753
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            58828
_diffrn_reflns_theta_full        30.42
_diffrn_reflns_theta_max         30.42
_diffrn_reflns_theta_min         2.92
_diffrn_standards_interval_time  1
_exptl_absorpt_coefficient_mu    8.778
_exptl_absorpt_correction_T_max  0.3888
_exptl_absorpt_correction_T_min  0.1091
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.11
_refine_diff_density_max         3.847
_refine_diff_density_min         -3.616
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         8302
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0405
_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)+(0.0694P)²+0.2320P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1107
_reflns_number_gt                6708
_reflns_number_total             8302
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050442h__2.cif
_cod_data_source_block           3
_cod_original_sg_symbol_Hall     -P2yn
_cod_database_code               4309419
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 0.340118(14) 0.02138(2) 0.103074(8) 0.02795(7) Uani 1 1 d . . .
Re21 Re 0.106213(14) 0.01263(2) -0.130551(8) 0.02715(7) Uani 1 1 d . . .
C1 C 0.3618(4) -0.0845(6) 0.0374(2) 0.0326(10) Uani 1 1 d . . .
C2 C 0.2405(4) -0.1355(6) 0.1740(2) 0.0315(9) Uani 1 1 d . . .
C3 C 0.2579(4) 0.0425(7) 0.1966(2) 0.0365(11) Uani 1 1 d . . .
H3A H 0.2029 0.1108 0.1782 0.044 Uiso 1 1 calc R . .
H3B H 0.2657 0.0428 0.2369 0.044 Uiso 1 1 calc R . .
C4 C 0.4974(4) -0.0580(6) 0.2030(2) 0.0328(10) Uani 1 1 d . . .
C5 C 0.4343(4) 0.0492(7) 0.2290(2) 0.0342(10) Uani 1 1 d . . .
H5A H 0.4157 -0.0158 0.2571 0.041 Uiso 1 1 calc R . .
H5B H 0.4716 0.1429 0.2483 0.041 Uiso 1 1 calc R . .
C6 C 0.3452(4) 0.2980(6) 0.1819(2) 0.0346(10) Uani 1 1 d . . .
H6A H 0.3690 0.3455 0.2195 0.042 Uiso 1 1 calc R . .
H6B H 0.2804 0.3378 0.1649 0.042 Uiso 1 1 calc R . .
C7 C 0.4082(4) 0.3522(6) 0.1462(2) 0.0316(9) Uani 1 1 d . . .
C8 C 0.4505(5) 0.5069(6) 0.1525(3) 0.0377(12) Uani 1 1 d . . .
H8 H 0.4431 0.5787 0.1804 0.045 Uiso 1 1 calc R . .
C9 C 0.5045(4) 0.5556(6) 0.1171(3) 0.0386(11) Uani 1 1 d . . .
H9 H 0.5345 0.6586 0.1214 0.046 Uiso 1 1 calc R . .
C10 C 0.5123(4) 0.4460(7) 0.0753(2) 0.0355(10) Uani 1 1 d . . .
H10 H 0.5483 0.4746 0.0514 0.043 Uiso 1 1 calc R . .
C11 C 0.4661(4) 0.2940(6) 0.0695(2) 0.0312(9) Uani 1 1 d . . .
H11 H 0.4710 0.2219 0.0411 0.037 Uiso 1 1 calc R . .
C21 C 0.0211(4) 0.1122(6) -0.0919(2) 0.0352(10) Uani 1 1 d . . .
C22 C 0.1426(4) 0.1511(6) -0.2299(2) 0.0296(9) Uani 1 1 d . . .
C23 C 0.1885(4) -0.0234(5) -0.2244(2) 0.0281(9) Uani 1 1 d . . .
H23A H 0.1430 -0.1017 -0.2474 0.034 Uiso 1 1 calc R . .
H23B H 0.2443 -0.0206 -0.2381 0.034 Uiso 1 1 calc R . .
C24 C 0.3044(4) 0.1209(6) -0.0877(2) 0.0312(9) Uani 1 1 d . . .
C25 C 0.3123(4) -0.0057(6) -0.1319(2) 0.0317(10) Uani 1 1 d . . .
H25A H 0.3404 0.0475 -0.1584 0.038 Uiso 1 1 calc R . .
H25B H 0.3549 -0.0942 -0.1132 0.038 Uiso 1 1 calc R . .
C26 C 0.2168(4) -0.2646(5) -0.1563(2) 0.0293(9) Uani 1 1 d . . .
H26A H 0.2767 -0.3112 -0.1589 0.035 Uiso 1 1 calc R . .
H26B H 0.1650 -0.3129 -0.1862 0.035 Uiso 1 1 calc R . .
C27 C 0.2039(3) -0.3063(5) -0.0994(2) 0.0283(9) Uani 1 1 d . . .
C28 C 0.2379(4) -0.4535(6) -0.0719(2) 0.0354(11) Uani 1 1 d . . .
H28 H 0.2702 -0.5290 -0.0881 0.042 Uiso 1 1 calc R . .
C29 C 0.2235(5) -0.4880(6) -0.0195(3) 0.0395(13) Uani 1 1 d . . .
H29 H 0.2457 -0.5867 -0.0006 0.047 Uiso 1 1 calc R . .
C30 C 0.1756(5) -0.3728(7) 0.0039(3) 0.0435(13) Uani 1 1 d . . .
H31 H 0.1668 -0.3911 0.0392 0.052 Uiso 1 1 calc R . .
C31 C 0.1408(4) -0.2287(7) -0.0267(2) 0.0369(11) Uani 1 1 d . . .
H30 H 0.1077 -0.1521 -0.0114 0.044 Uiso 1 1 calc R . .
C40 C 0.0467(6) -0.5543(11) 0.1090(5) 0.073(2) Uani 1 1 d . . .
H30A H 0.0075 -0.5123 0.1310 0.088 Uiso 1 1 calc R . .
H30B H 0.0345 -0.6706 0.1022 0.088 Uiso 1 1 calc R . .
H30C H 0.0318 -0.4963 0.0736 0.088 Uiso 1 1 calc R . .
N1 N 0.2277(3) 0.1056(5) 0.06342(18) 0.0337(9) Uani 1 1 d . . .
N2 N 0.3450(3) 0.1133(5) 0.18589(17) 0.0288(8) Uani 1 1 d . . .
N3 N 0.4142(3) 0.2478(5) 0.10408(18) 0.0285(8) Uani 1 1 d . . .
N21 N 0.0080(3) -0.0905(6) -0.17791(19) 0.0337(9) Uani 1 1 d . . .
N22 N 0.2176(3) -0.0789(4) -0.16393(16) 0.0244(7) Uani 1 1 d . . .
N23 N 0.1535(3) -0.1964(5) -0.07774(17) 0.0287(8) Uani 1 1 d . . .
O1 O 0.3798(3) -0.1519(5) 0.00076(17) 0.0420(9) Uani 1 1 d . . .
O2 O 0.1512(3) 0.1610(6) 0.0384(2) 0.0500(10) Uani 1 1 d . . .
O3 O 0.2787(3) -0.1783(4) 0.13496(16) 0.0329(7) Uani 1 1 d . . .
O4 O 0.1878(3) -0.2262(5) 0.19203(17) 0.0411(9) Uani 1 1 d . . .
O5 O 0.4686(2) -0.0704(4) 0.14887(16) 0.0310(7) Uani 1 1 d . . .
O6 O 0.5684(3) -0.1266(5) 0.2327(2) 0.0474(10) Uani 1 1 d . . .
O21 O -0.0294(3) 0.1664(6) -0.0687(2) 0.0518(11) Uani 1 1 d . . .
O22 O -0.0575(3) -0.1540(6) -0.21178(19) 0.0448(9) Uani 1 1 d . . .
O23 O 0.1095(3) 0.1993(4) -0.18866(16) 0.0345(8) Uani 1 1 d . . .
O24 O 0.1366(3) 0.2328(5) -0.27257(17) 0.0387(8) Uani 1 1 d . . .
O25 O 0.2219(3) 0.1308(4) -0.07780(15) 0.0320(7) Uani 1 1 d . . .
O26 O 0.3756(3) 0.2020(5) -0.06222(18) 0.0421(9) Uani 1 1 d . . .
O40 O 0.1409(4) -0.5308(6) 0.1379(3) 0.0726(18) Uani 1 1 d . . .
H40A H 0.1499 -0.4330 0.1470 0.087 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
N1 Re1 C1 93.3(2) . . ?
N1 Re1 O5 178.99(18) . . ?
C1 Re1 O5 87.39(19) . . ?
N1 Re1 O3 94.12(17) . . ?
C1 Re1 O3 99.78(17) . . ?
O5 Re1 O3 86.46(14) . . ?
N1 Re1 N3 93.65(18) . . ?
C1 Re1 N3 100.35(18) . . ?
O5 Re1 N3 85.52(15) . . ?
O3 Re1 N3 157.93(15) . . ?
N1 Re1 N2 99.16(18) . . ?
C1 Re1 N2 167.5(2) . . ?
O5 Re1 N2 80.13(15) . . ?
O3 Re1 N2 78.81(14) . . ?
N3 Re1 N2 79.58(15) . . ?
N21 Re21 C21 90.5(2) . . ?
N21 Re21 O25 178.13(16) . . ?
C21 Re21 O25 91.3(2) . . ?
N21 Re21 O23 93.53(18) . . ?
C21 Re21 O23 100.82(18) . . ?
O25 Re21 O23 85.47(15) . . ?
N21 Re21 N23 95.06(19) . . ?
C21 Re21 N23 99.46(19) . . ?
O25 Re21 N23 85.33(15) . . ?
O23 Re21 N23 157.88(15) . . ?
N21 Re21 N22 98.18(17) . . ?
C21 Re21 N22 171.4(2) . . ?
O25 Re21 N22 80.09(14) . . ?
O23 Re21 N22 79.09(13) . . ?
N23 Re21 N22 79.53(14) . . ?
O1 C1 Re1 175.6(5) . . ?
O4 C2 O3 124.2(5) . . ?
O4 C2 C3 118.4(5) . . ?
O3 C2 C3 117.3(4) . . ?
N2 C3 C2 110.7(4) . . ?
O6 C4 O5 123.7(5) . . ?
O6 C4 C5 121.0(5) . . ?
O5 C4 C5 115.3(4) . . ?
N2 C5 C4 113.4(4) . . ?
N2 C6 C7 109.9(4) . . ?
N3 C7 C8 121.1(5) . . ?
N3 C7 C6 117.0(4) . . ?
C8 C7 C6 121.6(4) . . ?
C7 C8 C9 120.0(5) . . ?
C10 C9 C8 118.2(5) . . ?
C11 C10 C9 119.7(5) . . ?
N3 C11 C10 121.6(5) . . ?
O21 C21 Re21 178.1(5) . . ?
O24 C22 O23 124.2(4) . . ?
O24 C22 C23 119.0(4) . . ?
O23 C22 C23 116.8(4) . . ?
N22 C23 C22 110.4(4) . . ?
O26 C24 O25 124.0(5) . . ?
O26 C24 C25 119.4(5) . . ?
O25 C24 C25 116.5(4) . . ?
N22 C25 C24 113.0(4) . . ?
N22 C26 C27 110.1(4) . . ?
N23 C27 C28 121.5(4) . . ?
N23 C27 C26 116.9(4) . . ?
C28 C27 C26 121.5(4) . . ?
C27 C28 C29 119.7(5) . . ?
C30 C29 C28 118.9(5) . . ?
C29 C30 C31 118.6(5) . . ?
N23 C31 C30 122.5(5) . . ?
O2 N1 Re1 177.8(4) . . ?
C3 N2 C6 114.5(4) . . ?
C3 N2 C5 110.5(4) . . ?
C6 N2 C5 111.7(4) . . ?
C3 N2 Re1 104.2(3) . . ?
C6 N2 Re1 106.2(3) . . ?
C5 N2 Re1 109.4(3) . . ?
C11 N3 C7 119.3(4) . . ?
C11 N3 Re1 127.6(3) . . ?
C7 N3 Re1 113.1(3) . . ?
O22 N21 Re21 176.6(4) . . ?
C23 N22 C25 110.9(4) . . ?
C23 N22 C26 114.2(3) . . ?
C25 N22 C26 111.4(4) . . ?
C23 N22 Re21 104.8(3) . . ?
C25 N22 Re21 110.2(3) . . ?
C26 N22 Re21 104.9(3) . . ?
C31 N23 C27 118.8(4) . . ?
C31 N23 Re21 128.2(3) . . ?
C27 N23 Re21 113.0(3) . . ?
C2 O3 Re1 113.6(3) . . ?
C4 O5 Re1 121.3(3) . . ?
C22 O23 Re21 114.2(3) . . ?
C24 O25 Re21 119.3(3) . . ?
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 N1 1.781(5) . ?
Re1 C1 1.941(5) . ?
Re1 O5 2.025(4) . ?
Re1 O3 2.105(3) . ?
Re1 N3 2.118(4) . ?
Re1 N2 2.159(4) . ?
Re21 N21 1.769(5) . ?
Re21 C21 1.950(5) . ?
Re21 O25 2.041(4) . ?
Re21 O23 2.091(3) . ?
Re21 N23 2.118(4) . ?
Re21 N22 2.160(4) . ?
C1 O1 1.151(6) . ?
C2 O4 1.237(6) . ?
C2 O3 1.295(6) . ?
C2 C3 1.533(7) . ?
C3 N2 1.487(6) . ?
C4 O6 1.213(6) . ?
C4 O5 1.284(6) . ?
C4 C5 1.536(7) . ?
C5 N2 1.512(7) . ?
C6 N2 1.492(6) . ?
C6 C7 1.512(7) . ?
C7 N3 1.362(6) . ?
C7 C8 1.380(7) . ?
C8 C9 1.396(8) . ?
C9 C10 1.388(8) . ?
C10 C11 1.386(7) . ?
C11 N3 1.351(6) . ?
C21 O21 1.146(6) . ?
C22 O24 1.224(6) . ?
C22 O23 1.310(6) . ?
C22 C23 1.546(6) . ?
C23 N22 1.497(6) . ?
C24 O26 1.233(6) . ?
C24 O25 1.300(6) . ?
C24 C25 1.522(7) . ?
C25 N22 1.497(7) . ?
C26 N22 1.508(5) . ?
C26 C27 1.511(7) . ?
C27 N23 1.359(6) . ?
C27 C28 1.385(7) . ?
C28 C29 1.400(8) . ?
C29 C30 1.387(8) . ?
C30 C31 1.397(8) . ?
C31 N23 1.353(6) . ?
C40 O40 1.363(10) . ?
N1 O2 1.193(6) . ?
N21 O22 1.187(6) . ?
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
O4 C2 C3 N2 161.2(5) . . . . ?
O3 C2 C3 N2 -22.0(7) . . . . ?
O6 C4 C5 N2 -175.4(5) . . . . ?
O5 C4 C5 N2 3.6(6) . . . . ?
N2 C6 C7 N3 31.0(7) . . . . ?
N2 C6 C7 C8 -154.9(5) . . . . ?
N3 C7 C8 C9 -3.1(9) . . . . ?
C6 C7 C8 C9 -177.0(6) . . . . ?
C7 C8 C9 C10 1.3(9) . . . . ?
C8 C9 C10 C11 0.7(9) . . . . ?
C9 C10 C11 N3 -0.9(8) . . . . ?
O24 C22 C23 N22 161.9(5) . . . . ?
O23 C22 C23 N22 -20.3(6) . . . . ?
O26 C24 C25 N22 -173.1(4) . . . . ?
O25 C24 C25 N22 9.8(6) . . . . ?
N22 C26 C27 N23 29.5(6) . . . . ?
N22 C26 C27 C28 -153.4(5) . . . . ?
N23 C27 C28 C29 -2.4(8) . . . . ?
C26 C27 C28 C29 -179.4(5) . . . . ?
C27 C28 C29 C30 -0.3(9) . . . . ?
C28 C29 C30 C31 2.0(9) . . . . ?
C29 C30 C31 N23 -1.1(9) . . . . ?
C2 C3 N2 C6 154.1(4) . . . . ?
C2 C3 N2 C5 -78.8(5) . . . . ?
C2 C3 N2 Re1 38.6(5) . . . . ?
C7 C6 N2 C3 -154.3(5) . . . . ?
C7 C6 N2 C5 79.3(5) . . . . ?
C7 C6 N2 Re1 -39.9(5) . . . . ?
C4 C5 N2 C3 115.5(5) . . . . ?
C4 C5 N2 C6 -116.0(5) . . . . ?
C4 C5 N2 Re1 1.3(5) . . . . ?
N1 Re1 N2 C3 59.0(3) . . . . ?
C1 Re1 N2 C3 -118.1(8) . . . . ?
O5 Re1 N2 C3 -121.8(3) . . . . ?
O3 Re1 N2 C3 -33.5(3) . . . . ?
N3 Re1 N2 C3 151.0(3) . . . . ?
N1 Re1 N2 C6 -62.3(3) . . . . ?
C1 Re1 N2 C6 120.6(8) . . . . ?
O5 Re1 N2 C6 117.0(3) . . . . ?
O3 Re1 N2 C6 -154.7(3) . . . . ?
N3 Re1 N2 C6 29.8(3) . . . . ?
N1 Re1 N2 C5 177.1(3) . . . . ?
C1 Re1 N2 C5 0.0(10) . . . . ?
O5 Re1 N2 C5 -3.7(3) . . . . ?
O3 Re1 N2 C5 84.7(3) . . . . ?
N3 Re1 N2 C5 -90.9(3) . . . . ?
C10 C11 N3 C7 -0.9(8) . . . . ?
C10 C11 N3 Re1 -179.1(4) . . . . ?
C8 C7 N3 C11 2.9(8) . . . . ?
C6 C7 N3 C11 177.1(5) . . . . ?
C8 C7 N3 Re1 -178.6(5) . . . . ?
C6 C7 N3 Re1 -4.5(6) . . . . ?
N1 Re1 N3 C11 -97.7(4) . . . . ?
C1 Re1 N3 C11 -3.7(5) . . . . ?
O5 Re1 N3 C11 82.9(4) . . . . ?
O3 Re1 N3 C11 151.9(4) . . . . ?
N2 Re1 N3 C11 163.6(4) . . . . ?
N1 Re1 N3 C7 84.0(4) . . . . ?
C1 Re1 N3 C7 178.1(4) . . . . ?
O5 Re1 N3 C7 -95.4(4) . . . . ?
O3 Re1 N3 C7 -26.4(6) . . . . ?
N2 Re1 N3 C7 -14.6(4) . . . . ?
C22 C23 N22 C25 -81.6(5) . . . . ?
C22 C23 N22 C26 151.5(4) . . . . ?
C22 C23 N22 Re21 37.2(4) . . . . ?
C24 C25 N22 C23 111.6(4) . . . . ?
C24 C25 N22 C26 -119.9(4) . . . . ?
C24 C25 N22 Re21 -4.0(5) . . . . ?
C27 C26 N22 C23 -155.3(4) . . . . ?
C27 C26 N22 C25 78.0(5) . . . . ?
C27 C26 N22 Re21 -41.2(4) . . . . ?
N21 Re21 N22 C23 59.0(3) . . . . ?
O25 Re21 N22 C23 -120.3(3) . . . . ?
O23 Re21 N22 C23 -33.1(3) . . . . ?
N23 Re21 N22 C23 152.7(3) . . . . ?
N21 Re21 N22 C25 178.4(3) . . . . ?
O25 Re21 N22 C25 -0.9(3) . . . . ?
O23 Re21 N22 C25 86.3(3) . . . . ?
N23 Re21 N22 C25 -88.0(3) . . . . ?
N21 Re21 N22 C26 -61.6(3) . . . . ?
O25 Re21 N22 C26 119.1(3) . . . . ?
O23 Re21 N22 C26 -153.7(3) . . . . ?
N23 Re21 N22 C26 32.0(3) . . . . ?
C30 C31 N23 C27 -1.6(8) . . . . ?
C30 C31 N23 Re21 179.7(4) . . . . ?
C28 C27 N23 C31 3.3(7) . . . . ?
C26 C27 N23 C31 -179.6(5) . . . . ?
C28 C27 N23 Re21 -177.8(4) . . . . ?
C26 C27 N23 Re21 -0.7(5) . . . . ?
N21 Re21 N23 C31 -102.2(5) . . . . ?
C21 Re21 N23 C31 -10.9(5) . . . . ?
O25 Re21 N23 C31 79.7(5) . . . . ?
O23 Re21 N23 C31 145.4(5) . . . . ?
N22 Re21 N23 C31 160.4(5) . . . . ?
N21 Re21 N23 C27 79.1(4) . . . . ?
C21 Re21 N23 C27 170.4(4) . . . . ?
O25 Re21 N23 C27 -99.1(3) . . . . ?
O23 Re21 N23 C27 -33.4(6) . . . . ?
N22 Re21 N23 C27 -18.3(3) . . . . ?
O4 C2 O3 Re1 168.0(4) . . . . ?
C3 C2 O3 Re1 -8.5(6) . . . . ?
N1 Re1 O3 C2 -74.1(4) . . . . ?
C1 Re1 O3 C2 -168.2(4) . . . . ?
O5 Re1 O3 C2 105.0(4) . . . . ?
N3 Re1 O3 C2 36.2(6) . . . . ?
N2 Re1 O3 C2 24.4(4) . . . . ?
O6 C4 O5 Re1 171.5(4) . . . . ?
C5 C4 O5 Re1 -7.5(6) . . . . ?
C1 Re1 O5 C4 -172.6(4) . . . . ?
O3 Re1 O5 C4 -72.7(4) . . . . ?
N3 Re1 O5 C4 86.8(4) . . . . ?
N2 Re1 O5 C4 6.6(4) . . . . ?
O24 C22 O23 Re21 168.0(4) . . . . ?
C23 C22 O23 Re21 -9.6(6) . . . . ?
N21 Re21 O23 C22 -73.0(4) . . . . ?
C21 Re21 O23 C22 -164.1(4) . . . . ?
O25 Re21 O23 C22 105.5(4) . . . . ?
N23 Re21 O23 C22 39.8(6) . . . . ?
N22 Re21 O23 C22 24.7(4) . . . . ?
O26 C24 O25 Re21 171.8(4) . . . . ?
C25 C24 O25 Re21 -11.2(6) . . . . ?
C21 Re21 O25 C24 -173.5(4) . . . . ?
O23 Re21 O25 C24 -72.8(4) . . . . ?
N23 Re21 O25 C24 87.1(4) . . . . ?
N22 Re21 O25 C24 6.9(3) . . . . ?
