#------------------------------------------------------------------------------
#$Date: 2021-06-04 07:17:55 +0300 (Fri, 04 Jun 2021) $
#$Revision: 265776 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/29/7242965.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_7242965
loop_
_publ_author_name
'Maryunina, Kseniya'
'Letyagin, Gleb'
'Bogomyakov, Artem'
'Morozov, Vitaly'
'Tumanov, Sergey'
'Veber, Sergey'
'Fedin, Matvey'
'Saverina, Evgeniya'
'Syroeshkin, Mikhail'
'Egorov, Mikhail'
'Romanenko, Galina'
'Ovcharenko, Victor'
_publ_section_title
;
 Re(i)-nitroxide complexes
;
_journal_issue                   32
_journal_name_full               'RSC Advances'
_journal_page_first              19902
_journal_page_last               19907
_journal_paper_doi               10.1039/D1RA02159A
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C15 H16 N2 O5 Re'
_chemical_formula_weight         490.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-05-17 deposited with the CCDC.	2021-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.4390(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.0007(3)
_cell_length_b                   10.2467(2)
_cell_length_c                   20.5719(4)
_cell_measurement_reflns_used    6742
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.81
_cell_measurement_theta_min      2.25
_cell_volume                     3358.04(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1263
_diffrn_reflns_av_unetI/netI     0.1086
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31900
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.327
_diffrn_reflns_theta_min         2.251
_exptl_absorpt_coefficient_mu    7.262
_exptl_absorpt_correction_T_max  0.4803
_exptl_absorpt_correction_T_min  0.1987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark_blue
_exptl_crystal_density_diffrn    1.940
_exptl_crystal_description       plate
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.715
_refine_diff_density_min         -1.157
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.768
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         8308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.768
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0805P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1350
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4704
_reflns_number_total             8308
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra02159a2.cif
_cod_data_source_block           2058drs
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7242965
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.70509(2) 0.98189(3) 0.59539(2) 0.04540(12) Uani 1 1 d . . . . .
O1CA O 0.5399(5) 1.1368(8) 0.5408(5) 0.099(3) Uani 1 1 d . . . . .
C1CA C 0.6010(7) 1.0761(10) 0.5610(6) 0.066(3) Uani 1 1 d . . . . .
O2CA O 0.6715(5) 0.8406(8) 0.4570(4) 0.094(3) Uani 1 1 d . . . . .
C2CA C 0.6822(6) 0.8938(9) 0.5088(6) 0.061(3) Uani 1 1 d . . . . .
O3CA O 0.6206(7) 0.7624(10) 0.6459(5) 0.136(4) Uani 1 1 d . . . . .
C3CA C 0.6529(6) 0.8458(11) 0.6253(5) 0.064(3) Uani 1 1 d . . . . .
O1A O 0.8532(6) 0.7472(8) 0.7590(4) 0.103(3) Uani 1 1 d . . . . .
N2A N 0.8816(5) 0.7303(7) 0.7095(4) 0.059(2) Uani 1 1 d . . . . .
C3A C 0.9218(6) 0.6036(8) 0.7015(5) 0.055(2) Uani 1 1 d . . . . .
C4A C 0.8658(10) 0.4910(11) 0.7058(7) 0.106(5) Uani 1 1 d . . . . .
H4AA H 0.891456 0.410031 0.700677 0.158 Uiso 1 1 calc R U . . .
H4AB H 0.858437 0.492703 0.749951 0.158 Uiso 1 1 calc R U . . .
H4AC H 0.812191 0.499122 0.669415 0.158 Uiso 1 1 calc R U . . .
C5A C 1.0051(8) 0.5980(11) 0.7613(6) 0.098(4) Uani 1 1 d . . . . .
H5AA H 1.033660 0.518393 0.758676 0.147 Uiso 1 1 calc R U . . .
H5AB H 1.039159 0.671108 0.758543 0.147 Uiso 1 1 calc R U . . .
H5AC H 0.995297 0.600949 0.804471 0.147 Uiso 1 1 calc R U . . .
C6A C 0.9308(7) 0.6262(8) 0.6284(5) 0.061(3) Uani 1 1 d . . . . .
C7A C 0.8598(11) 0.5657(13) 0.5689(6) 0.135(7) Uani 1 1 d . . . . .
H7AA H 0.807022 0.588176 0.573142 0.202 Uiso 1 1 calc R U . . .
H7AB H 0.861532 0.598184 0.525623 0.202 Uiso 1 1 calc R U . . .
H7AC H 0.866076 0.472516 0.570256 0.202 Uiso 1 1 calc R U . . .
C8A C 1.0147(10) 0.5937(13) 0.6239(9) 0.138(7) Uani 1 1 d . . . . .
H8AA H 1.058157 0.633104 0.662154 0.208 Uiso 1 1 calc R U . . .
H8AB H 1.022103 0.500676 0.625735 0.208 Uiso 1 1 calc R U . . .
H8AC H 1.017559 0.626343 0.581102 0.208 Uiso 1 1 calc R U . . .
N9A N 0.9165(5) 0.7696(7) 0.6204(4) 0.0551(19) Uani 1 1 d . . . . .
O10A O 0.9268(6) 0.8291(7) 0.5691(4) 0.104(3) Uani 1 1 d . . . . .
C11A C 0.8820(5) 0.8192(8) 0.6633(4) 0.0423(19) Uani 1 1 d . . . . .
C12A C 0.8449(5) 0.9515(8) 0.6575(4) 0.0435(19) Uani 1 1 d . . . . .
C13A C 0.8381(6) 1.0415(8) 0.6029(5) 0.055(2) Uani 1 1 d . . . . .
H13A H 0.862630 1.031219 0.566588 0.066 Uiso 1 1 calc R U . . .
C14A C 0.7988(6) 1.1538(9) 0.6160(6) 0.067(3) Uani 1 1 d . . . . .
H14A H 0.789902 1.235337 0.589530 0.081 Uiso 1 1 calc R U . . .
C15A C 0.7785(6) 1.1317(10) 0.6769(6) 0.068(3) Uani 1 1 d . . . . .
H15A H 0.753876 1.196022 0.699517 0.082 Uiso 1 1 calc R U . . .
C16A C 0.8077(6) 1.0071(9) 0.7028(5) 0.058(3) Uani 1 1 d . . . . .
H16A H 0.807449 0.969424 0.746521 0.070 Uiso 1 1 calc R U . . .
Re2 Re 0.38314(2) 0.58958(3) 0.60009(2) 0.04265(12) Uani 1 1 d . . . . .
O1CB O 0.3476(6) 0.5838(8) 0.4441(4) 0.096(3) Uani 1 1 d . . . . .
C1CB C 0.3601(7) 0.5874(9) 0.5018(5) 0.060(3) Uani 1 1 d . . . . .
O2CB O 0.1969(5) 0.5953(8) 0.5805(5) 0.099(3) Uani 1 1 d . . . . .
C2CB C 0.2685(8) 0.5972(9) 0.5860(5) 0.067(3) Uani 1 1 d . . . . .
O3CB O 0.3934(6) 0.8868(7) 0.6043(4) 0.102(3) Uani 1 1 d . . . . .
C3CB C 0.3878(6) 0.7771(10) 0.6002(5) 0.069(3) Uani 1 1 d . . . . .
O1B O 0.3458(5) 0.3424(6) 0.7756(4) 0.0712(19) Uani 1 1 d . . . . .
N2B N 0.3637(4) 0.4612(6) 0.7934(3) 0.0443(16) Uani 1 1 d . . . . .
C3B C 0.3292(6) 0.5288(8) 0.8420(4) 0.046(2) Uani 1 1 d . . . . .
C4B C 0.3371(8) 0.4402(10) 0.9032(6) 0.080(3) Uani 1 1 d . . . . .
H4BA H 0.395323 0.423674 0.928718 0.120 Uiso 1 1 calc R U . . .
H4BB H 0.311979 0.481804 0.933012 0.120 Uiso 1 1 calc R U . . .
H4BC H 0.308885 0.359144 0.886636 0.120 Uiso 1 1 calc R U . . .
C5B C 0.3844(6) 0.6535(9) 0.8602(4) 0.050(2) Uani 1 1 d . . . . .
C5BZ C 0.2371(6) 0.5552(10) 0.8015(6) 0.067(3) Uani 1 1 d . . . . .
H5BA H 0.212278 0.598820 0.830876 0.101 Uiso 1 1 calc R U . . .
H5BB H 0.232318 0.609488 0.762241 0.101 Uiso 1 1 calc R U . . .
H5BC H 0.208579 0.474109 0.785759 0.101 Uiso 1 1 calc R U . . .
C6B C 0.3388(7) 0.7790(9) 0.8651(5) 0.068(3) Uani 1 1 d . . . . .
H6BA H 0.320555 0.774132 0.904250 0.101 Uiso 1 1 calc R U . . .
H6BB H 0.376201 0.851783 0.870767 0.101 Uiso 1 1 calc R U . . .
H6BC H 0.291028 0.790190 0.823477 0.101 Uiso 1 1 calc R U . . .
C7B C 0.4652(6) 0.6416(11) 0.9232(5) 0.069(3) Uani 1 1 d . . . . .
H7BA H 0.493766 0.562380 0.919908 0.103 Uiso 1 1 calc R U . . .
H7BB H 0.500946 0.714878 0.924553 0.103 Uiso 1 1 calc R U . . .
H7BC H 0.451743 0.640029 0.964810 0.103 Uiso 1 1 calc R U . . .
N9B N 0.4134(5) 0.6604(6) 0.7988(4) 0.0506(18) Uani 1 1 d . . . . .
O10B O 0.4491(5) 0.7610(6) 0.7841(3) 0.078(2) Uani 1 1 d . . . . .
C11B C 0.4056(5) 0.5430(7) 0.7664(4) 0.0414(19) Uani 1 1 d . . . . .
C12B C 0.4366(6) 0.5109(7) 0.7111(4) 0.047(2) Uani 1 1 d . . . . .
C13B C 0.5035(5) 0.5755(8) 0.6963(4) 0.048(2) Uani 1 1 d . . . . .
H13B H 0.537080 0.648825 0.722106 0.058 Uiso 1 1 calc R U . . .
C14B C 0.5167(6) 0.5064(9) 0.6417(5) 0.055(2) Uani 1 1 d . . . . .
H14B H 0.560788 0.526222 0.622692 0.066 Uiso 1 1 calc R U . . .
C15B C 0.4605(7) 0.3994(8) 0.6210(5) 0.060(3) Uani 1 1 d . . . . .
H15B H 0.459733 0.332055 0.586909 0.072 Uiso 1 1 calc R U . . .
C16B C 0.4101(6) 0.4017(7) 0.6656(4) 0.052(2) Uani 1 1 d . . . . .
H16C H 0.368550 0.336122 0.666570 0.063 Uiso 1 1 calc R U . . .
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'
Re Re -1.0185 7.2310 '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
C3CA Re1 C1CA 90.8(4) . . ?
C3CA Re1 C2CA 89.3(4) . . ?
C1CA Re1 C2CA 91.9(4) . . ?
C3CA Re1 C12A 103.6(4) . . ?
C1CA Re1 C12A 156.3(4) . . ?
C2CA Re1 C12A 106.8(4) . . ?
C3CA Re1 C16A 93.2(4) . . ?
C1CA Re1 C16A 126.1(4) . . ?
C2CA Re1 C16A 141.9(4) . . ?
C12A Re1 C16A 35.9(3) . . ?
C3CA Re1 C15A 117.3(4) . . ?
C1CA Re1 C15A 97.4(4) . . ?
C2CA Re1 C15A 151.5(4) . . ?
C12A Re1 C15A 59.4(3) . . ?
C16A Re1 C15A 35.6(3) . . ?
C3CA Re1 C13A 138.3(4) . . ?
C1CA Re1 C13A 130.6(4) . . ?
C2CA Re1 C13A 93.7(4) . . ?
C12A Re1 C13A 36.2(3) . . ?
C16A Re1 C13A 60.5(4) . . ?
C15A Re1 C13A 60.1(3) . . ?
C3CA Re1 C14A 152.1(4) . . ?
C1CA Re1 C14A 99.9(4) . . ?
C2CA Re1 C14A 115.7(4) . . ?
C12A Re1 C14A 59.2(3) . . ?
C16A Re1 C14A 59.7(4) . . ?
C15A Re1 C14A 36.1(4) . . ?
C13A Re1 C14A 35.5(3) . . ?
O1CA C1CA Re1 177.7(10) . . ?
O2CA C2CA Re1 177.5(9) . . ?
O3CA C3CA Re1 177.9(9) . . ?
O1A N2A C11A 125.2(8) . . ?
O1A N2A C3A 121.1(7) . . ?
C11A N2A C3A 113.7(7) . . ?
N2A C3A C4A 109.4(9) . . ?
N2A C3A C5A 106.0(8) . . ?
C4A C3A C5A 110.5(9) . . ?
N2A C3A C6A 100.2(7) . . ?
C4A C3A C6A 115.9(8) . . ?
C5A C3A C6A 113.8(9) . . ?
C7A C6A C8A 111.4(11) . . ?
C7A C6A N9A 105.1(10) . . ?
C8A C6A N9A 109.5(8) . . ?
C7A C6A C3A 113.2(9) . . ?
C8A C6A C3A 115.9(10) . . ?
N9A C6A C3A 100.6(7) . . ?
O10A N9A C11A 126.0(7) . . ?
O10A N9A C6A 119.8(7) . . ?
C11A N9A C6A 113.4(7) . . ?
N2A C11A N9A 109.4(7) . . ?
N2A C11A C12A 125.5(7) . . ?
N9A C11A C12A 125.0(7) . . ?
C13A C12A C16A 109.1(8) . . ?
C13A C12A C11A 124.7(7) . . ?
C16A C12A C11A 126.2(8) . . ?
C13A C12A Re1 72.0(5) . . ?
C16A C12A Re1 72.4(5) . . ?
C11A C12A Re1 119.8(6) . . ?
C14A C13A C12A 106.9(9) . . ?
C14A C13A Re1 73.0(5) . . ?
C12A C13A Re1 71.8(5) . . ?
C13A C14A C15A 108.4(9) . . ?
C13A C14A Re1 71.5(5) . . ?
C15A C14A Re1 71.2(5) . . ?
C16A C15A C14A 108.3(8) . . ?
C16A C15A Re1 72.5(5) . . ?
C14A C15A Re1 72.6(5) . . ?
C15A C16A C12A 107.2(9) . . ?
C15A C16A Re1 71.9(5) . . ?
C12A C16A Re1 71.7(5) . . ?
C2CB Re2 C3CB 89.9(4) . . ?
C2CB Re2 C1CB 91.1(4) . . ?
C3CB Re2 C1CB 90.3(4) . . ?
C2CB Re2 C13B 134.6(4) . . ?
C3CB Re2 C13B 92.2(4) . . ?
C1CB Re2 C13B 134.2(4) . . ?
C2CB Re2 C14B 156.4(4) . . ?
C3CB Re2 C14B 109.7(4) . . ?
C1CB Re2 C14B 101.5(4) . . ?
C13B Re2 C14B 35.8(3) . . ?
C2CB Re2 C12B 101.4(4) . . ?
C3CB Re2 C12B 110.4(3) . . ?
C1CB Re2 C12B 155.5(3) . . ?
C13B Re2 C12B 36.5(3) . . ?
C14B Re2 C12B 60.0(3) . . ?
C2CB Re2 C16B 96.3(4) . . ?
C3CB Re2 C16B 146.7(4) . . ?
C1CB Re2 C16B 122.1(3) . . ?
C13B Re2 C16B 60.6(3) . . ?
C14B Re2 C16B 60.1(3) . . ?
C12B Re2 C16B 36.2(3) . . ?
C2CB Re2 C15B 124.0(4) . . ?
C3CB Re2 C15B 145.5(4) . . ?
C1CB Re2 C15B 94.6(4) . . ?
C13B Re2 C15B 60.6(3) . . ?
C14B Re2 C15B 35.9(3) . . ?
C12B Re2 C15B 61.0(3) . . ?
C16B Re2 C15B 36.9(3) . . ?
O1CB C1CB Re2 178.5(9) . . ?
O2CB C2CB Re2 175.4(10) . . ?
O3CB C3CB Re2 175.9(9) . . ?
O1B N2B C11B 125.9(7) . . ?
O1B N2B C3B 121.6(7) . . ?
C11B N2B C3B 112.2(6) . . ?
C5BZ C3B N2B 106.6(7) . . ?
C5BZ C3B C4B 109.7(8) . . ?
N2B C3B C4B 109.6(7) . . ?
C5BZ C3B C5B 114.0(7) . . ?
N2B C3B C5B 101.3(6) . . ?
C4B C3B C5B 114.9(8) . . ?
C6B C5B N9B 109.8(7) . . ?
C6B C5B C3B 115.6(7) . . ?
N9B C5B C3B 100.6(6) . . ?
C6B C5B C7B 109.8(8) . . ?
N9B C5B C7B 104.7(7) . . ?
C3B C5B C7B 115.3(8) . . ?
O10B N9B C11B 124.7(7) . . ?
O10B N9B C5B 123.6(7) . . ?
C11B N9B C5B 111.4(7) . . ?
N2B C11B N9B 109.0(7) . . ?
N2B C11B C12B 125.1(7) . . ?
N9B C11B C12B 125.9(7) . . ?
C16B C12B C13B 108.3(8) . . ?
C16B C12B C11B 125.1(8) . . ?
C13B C12B C11B 126.4(8) . . ?
C16B C12B Re2 72.4(5) . . ?
C13B C12B Re2 72.2(5) . . ?
C11B C12B Re2 125.2(6) . . ?
C14B C13B C12B 107.1(8) . . ?
C14B C13B Re2 71.8(5) . . ?
C12B C13B Re2 71.3(5) . . ?
C15B C14B C13B 110.5(8) . . ?
C15B C14B Re2 72.5(5) . . ?
C13B C14B Re2 72.5(5) . . ?
C14B C15B C16B 106.3(8) . . ?
C14B C15B Re2 71.5(5) . . ?
C16B C15B Re2 71.4(4) . . ?
C12B C16B C15B 107.8(8) . . ?
C12B C16B Re2 71.4(4) . . ?
C15B C16B Re2 71.7(4) . . ?
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 C3CA 1.869(11) . ?
Re1 C1CA 1.921(12) . ?
Re1 C2CA 1.911(11) . ?
Re1 C12A 2.293(8) . ?
Re1 C16A 2.303(9) . ?
Re1 C15A 2.295(8) . ?
Re1 C13A 2.295(9) . ?
Re1 C14A 2.313(9) . ?
O1CA C1CA 1.156(12) . ?
O2CA C2CA 1.154(11) . ?
O3CA C3CA 1.173(11) . ?
O1A N2A 1.282(9) . ?
N2A C11A 1.318(10) . ?
N2A C3A 1.502(11) . ?
C3A C4A 1.518(13) . ?
C3A C5A 1.519(15) . ?
C3A C6A 1.581(13) . ?
C6A C7A 1.519(17) . ?
C6A C8A 1.498(16) . ?
C6A N9A 1.490(11) . ?
N9A O10A 1.281(8) . ?
N9A C11A 1.321(10) . ?
C11A C12A 1.483(11) . ?
C12A C13A 1.426(12) . ?
C12A C16A 1.416(11) . ?
C13A C14A 1.403(12) . ?
C14A C15A 1.430(14) . ?
C15A C16A 1.406(14) . ?
Re2 C2CB 1.870(12) . ?
Re2 C3CB 1.923(11) . ?
Re2 C1CB 1.920(10) . ?
Re2 C13B 2.302(8) . ?
Re2 C14B 2.293(9) . ?
Re2 C12B 2.289(8) . ?
Re2 C16B 2.302(7) . ?
Re2 C15B 2.306(8) . ?
O1CB C1CB 1.131(10) . ?
O2CB C2CB 1.182(12) . ?
O3CB C3CB 1.130(11) . ?
O1B N2B 1.277(8) . ?
N2B C11B 1.339(10) . ?
N2B C3B 1.494(10) . ?
C3B C5BZ 1.519(12) . ?
C3B C4B 1.520(12) . ?
C3B C5B 1.552(12) . ?
C5B C6B 1.523(12) . ?
C5B N9B 1.509(10) . ?
C5B C7B 1.530(12) . ?
N9B O10B 1.285(8) . ?
N9B C11B 1.358(10) . ?
C11B C12B 1.450(11) . ?
C12B C16B 1.427(11) . ?
C12B C13B 1.438(12) . ?
C13B C14B 1.411(11) . ?
C14B C15B 1.419(13) . ?
C15B C16B 1.458(13) . ?
