#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:20:33 +0100 (vie 25 de mar de 2016) $
#$Revision: 180073 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/19/7051938.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_7051938
loop_
_publ_author_name
'Mullice, Lucy A.'
'Laye, Rebecca H.'
'Harding, Lindsay P.'
'Buurma, Niklaas J.'
'Pope, Simon J. A.'
_publ_section_title
;
 Rhenium complexes of chromophore-appended dipicolylamine ligands:
 syntheses, spectroscopic properties, DNA binding and X-ray crystal
 structure
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2140
_journal_paper_doi               10.1039/b800999f
_journal_volume                  32
_journal_year                    2008
_chemical_formula_sum            'C34 H26 B F4 N4 O3 Re'
_chemical_formula_weight         811.60
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 96.263(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.327(2)
_cell_length_b                   14.1537(14)
_cell_length_c                   23.511(3)
_cell_measurement_reflns_used    9656
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.65
_cell_measurement_theta_min      2.68
_cell_volume                     6062.2(12)
_computing_cell_refinement       'Bruker Apex2 (v2.1)'
_computing_data_collection       'Bruker Apex2 (v2.1)'
_computing_data_reduction        'Bruker Apex2 (v2.1)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            213674
_diffrn_reflns_theta_full        33.55
_diffrn_reflns_theta_max         33.55
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    4.077
_exptl_absorpt_correction_T_max  0.8221
_exptl_absorpt_correction_T_min  0.3948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.478
_refine_diff_density_min         -1.351
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     849
_refine_ls_number_reflns         23593
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0210P)²+6.0657P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0512
_refine_ls_wR_factor_ref         0.0572
_reflns_number_gt                18225
_reflns_number_total             23593
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b800999f.txt
_cod_data_source_block           irl8p21c
_cod_original_cell_volume        6062.4(11)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7051938
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.160568(4) 0.059700(6) 0.001715(3) 0.01424(2) Uani 1 1 d . . .
N1 N 0.27229(10) 0.06197(13) 0.04938(7) 0.0156(3) Uani 1 1 d . . .
N2 N 0.23036(10) 0.02284(13) -0.06394(7) 0.0158(3) Uani 1 1 d . . .
N3 N 0.20157(10) 0.19612(12) -0.02313(7) 0.0155(3) Uani 1 1 d . . .
O1 O 0.01401(10) 0.06917(14) -0.07465(8) 0.0328(4) Uani 1 1 d . . .
O2 O 0.07159(10) 0.11672(12) 0.09997(7) 0.0266(4) Uani 1 1 d . . .
O3 O 0.13101(10) -0.14633(12) 0.03305(7) 0.0289(4) Uani 1 1 d . . .
C1 C 0.32107(12) 0.00082(16) 0.01746(9) 0.0190(4) Uani 1 1 d . . .
H1A H 0.3728 0.0206 0.0271 0.023 Uiso 1 1 calc R . .
H1B H 0.3167 -0.0656 0.0298 0.023 Uiso 1 1 calc R . .
C2 C 0.30179(12) 0.00691(15) -0.04603(9) 0.0168(4) Uani 1 1 d . . .
C3 C 0.35299(13) -0.00895(16) -0.08421(10) 0.0208(4) Uani 1 1 d . . .
H3A H 0.4029 -0.0204 -0.0706 0.025 Uiso 1 1 calc R . .
C4 C 0.33048(14) -0.00795(16) -0.14239(10) 0.0223(5) Uani 1 1 d . . .
H4A H 0.3644 -0.0208 -0.1692 0.027 Uiso 1 1 calc R . .
C5 C 0.25758(13) 0.01221(16) -0.16085(9) 0.0215(5) Uani 1 1 d . . .
H5A H 0.2413 0.0156 -0.2006 0.026 Uiso 1 1 calc R . .
C6 C 0.20923(13) 0.02721(16) -0.12090(9) 0.0185(4) Uani 1 1 d . . .
H6A H 0.1594 0.0411 -0.1337 0.022 Uiso 1 1 calc R . .
C7 C 0.29911(12) 0.16234(16) 0.05144(9) 0.0183(4) Uani 1 1 d . . .
H7A H 0.3535 0.1627 0.0561 0.022 Uiso 1 1 calc R . .
H7B H 0.2821 0.1945 0.0850 0.022 Uiso 1 1 calc R . .
C8 C 0.27169(12) 0.21545(15) -0.00200(9) 0.0165(4) Uani 1 1 d . . .
C9 C 0.31381(13) 0.28066(16) -0.02724(9) 0.0198(4) Uani 1 1 d . . .
H9A H 0.3629 0.2931 -0.0117 0.024 Uiso 1 1 calc R . .
C10 C 0.28293(14) 0.32795(16) -0.07602(9) 0.0222(5) Uani 1 1 d . . .
H10A H 0.3112 0.3722 -0.0947 0.027 Uiso 1 1 calc R . .
C11 C 0.21105(13) 0.30996(16) -0.09693(9) 0.0204(4) Uani 1 1 d . . .
H11A H 0.1889 0.3424 -0.1298 0.024 Uiso 1 1 calc R . .
C12 C 0.17175(12) 0.24413(15) -0.06944(9) 0.0172(4) Uani 1 1 d . . .
H12A H 0.1221 0.2323 -0.0836 0.021 Uiso 1 1 calc R . .
C13 C 0.27098(12) 0.02362(16) 0.10962(9) 0.0178(4) Uani 1 1 d . . .
H13A H 0.2330 0.0587 0.1279 0.021 Uiso 1 1 calc R . .
H13B H 0.2552 -0.0432 0.1066 0.021 Uiso 1 1 calc R . .
C14 C 0.34163(12) 0.02806(16) 0.14907(9) 0.0178(4) Uani 1 1 d . . .
C15 C 0.39452(13) -0.04225(16) 0.14495(9) 0.0213(5) Uani 1 1 d . . .
H15A H 0.3870 -0.0880 0.1153 0.026 Uiso 1 1 calc R . .
C16 C 0.45731(13) -0.04649(17) 0.18296(10) 0.0222(5) Uani 1 1 d . . .
H16A H 0.4931 -0.0936 0.1783 0.027 Uiso 1 1 calc R . .
C17 C 0.46905(12) 0.01747(16) 0.22815(9) 0.0182(4) Uani 1 1 d . . .
C18 C 0.53223(12) 0.01089(17) 0.27018(10) 0.0224(5) Uani 1 1 d . . .
H18A H 0.5684 -0.0359 0.2660 0.027 Uiso 1 1 calc R . .
C19 C 0.54096(12) 0.07020(17) 0.31547(10) 0.0219(5) Uani 1 1 d . . .
H19A H 0.5830 0.0640 0.3427 0.026 Uiso 1 1 calc R . .
C20 C 0.48823(12) 0.14198(16) 0.32320(9) 0.0188(4) Uani 1 1 d . . .
C21 C 0.49584(13) 0.20278(17) 0.37064(9) 0.0230(5) Uani 1 1 d . . .
H21A H 0.5376 0.1974 0.3982 0.028 Uiso 1 1 calc R . .
C22 C 0.44312(14) 0.27052(17) 0.37779(10) 0.0248(5) Uani 1 1 d . . .
H22A H 0.4485 0.3106 0.4104 0.030 Uiso 1 1 calc R . .
C23 C 0.38266(14) 0.28004(17) 0.33752(10) 0.0234(5) Uani 1 1 d . . .
H23A H 0.3470 0.3270 0.3428 0.028 Uiso 1 1 calc R . .
C24 C 0.37304(12) 0.22198(16) 0.28921(9) 0.0188(4) Uani 1 1 d . . .
C25 C 0.31042(13) 0.22942(16) 0.24754(10) 0.0215(5) Uani 1 1 d . . .
H25A H 0.2752 0.2776 0.2515 0.026 Uiso 1 1 calc R . .
C26 C 0.30018(12) 0.16947(17) 0.20260(9) 0.0196(4) Uani 1 1 d . . .
H26A H 0.2576 0.1763 0.1760 0.024 Uiso 1 1 calc R . .
C27 C 0.35191(12) 0.09547(16) 0.19383(9) 0.0169(4) Uani 1 1 d . . .
C28 C 0.41583(12) 0.08859(15) 0.23413(9) 0.0157(4) Uani 1 1 d . . .
C29 C 0.42583(12) 0.15119(15) 0.28184(9) 0.0164(4) Uani 1 1 d . . .
C30 C 0.06907(13) 0.06484(17) -0.04632(9) 0.0219(5) Uani 1 1 d . . .
C31 C 0.10572(12) 0.09815(16) 0.06334(9) 0.0179(4) Uani 1 1 d . . .
C32 C 0.14065(12) -0.06875(16) 0.02107(9) 0.0193(4) Uani 1 1 d . . .
Re2 Re 0.244453(5) 0.792199(6) 0.705713(3) 0.01551(2) Uani 1 1 d . . .
N4 N 0.12541(10) 0.82477(13) 0.68598(7) 0.0149(3) Uani 1 1 d . . .
N5 N 0.21032(10) 0.79959(12) 0.79110(7) 0.0167(4) Uani 1 1 d . . .
N6 N 0.19343(10) 0.65436(13) 0.71155(7) 0.0170(4) Uani 1 1 d . . .
O4 O 0.40283(9) 0.73264(13) 0.74651(8) 0.0293(4) Uani 1 1 d . . .
O5 O 0.29398(9) 0.99980(12) 0.70286(7) 0.0213(3) Uani 1 1 d . . .
O6 O 0.27817(11) 0.76662(15) 0.58122(8) 0.0378(5) Uani 1 1 d . . .
C33 C 0.09562(12) 0.85461(16) 0.74023(9) 0.0183(4) Uani 1 1 d . . .
H33A H 0.0442 0.8326 0.7391 0.022 Uiso 1 1 calc R . .
H33B H 0.0951 0.9245 0.7419 0.022 Uiso 1 1 calc R . .
C34 C 0.13849(12) 0.81745(15) 0.79387(9) 0.0162(4) Uani 1 1 d . . .
C35 C 0.10754(13) 0.81206(17) 0.84493(9) 0.0211(5) Uani 1 1 d . . .
H35A H 0.0565 0.8230 0.8459 0.025 Uiso 1 1 calc R . .
C36 C 0.15225(14) 0.79048(17) 0.89469(9) 0.0223(5) Uani 1 1 d . . .
H36A H 0.1322 0.7867 0.9302 0.027 Uiso 1 1 calc R . .
C37 C 0.22606(13) 0.77457(16) 0.89215(9) 0.0217(5) Uani 1 1 d . . .
H37A H 0.2577 0.7614 0.9260 0.026 Uiso 1 1 calc R . .
C38 C 0.25324(13) 0.77801(16) 0.83982(9) 0.0193(4) Uani 1 1 d . . .
H38A H 0.3037 0.7648 0.8379 0.023 Uiso 1 1 calc R . .
C39 C 0.08875(12) 0.73595(15) 0.66276(9) 0.0171(4) Uani 1 1 d . . .
H39A H 0.0944 0.7306 0.6215 0.021 Uiso 1 1 calc R . .
H39B H 0.0356 0.7393 0.6669 0.021 Uiso 1 1 calc R . .
C40 C 0.12091(12) 0.64953(15) 0.69347(9) 0.0168(4) Uani 1 1 d . . .
C41 C 0.08018(13) 0.56882(16) 0.70037(9) 0.0200(4) Uani 1 1 d . . .
H41A H 0.0293 0.5671 0.6872 0.024 Uiso 1 1 calc R . .
C42 C 0.11449(14) 0.49020(17) 0.72675(10) 0.0235(5) Uani 1 1 d . . .
H42A H 0.0878 0.4336 0.7311 0.028 Uiso 1 1 calc R . .
C43 C 0.18794(14) 0.49610(17) 0.74646(9) 0.0233(5) Uani 1 1 d . . .
H43A H 0.2123 0.4438 0.7655 0.028 Uiso 1 1 calc R . .
C44 C 0.22603(13) 0.57831(17) 0.73841(9) 0.0207(5) Uani 1 1 d . . .
H44A H 0.2767 0.5816 0.7522 0.025 Uiso 1 1 calc R . .
C45 C 0.11320(12) 0.90349(16) 0.64189(9) 0.0171(4) Uani 1 1 d . . .
H45A H 0.1396 0.9601 0.6580 0.021 Uiso 1 1 calc R . .
H45B H 0.1369 0.8841 0.6078 0.021 Uiso 1 1 calc R . .
C46 C 0.03532(12) 0.93281(15) 0.62164(9) 0.0163(4) Uani 1 1 d . . .
C47 C 0.00124(13) 0.99849(16) 0.65445(9) 0.0199(4) Uani 1 1 d . . .
H47A H 0.0263 1.0192 0.6897 0.024 Uiso 1 1 calc R . .
C48 C -0.06784(13) 1.03435(16) 0.63718(9) 0.0202(4) Uani 1 1 d . . .
H48A H -0.0895 1.0782 0.6609 0.024 Uiso 1 1 calc R . .
C49 C -0.10599(12) 1.00682(15) 0.58524(9) 0.0176(4) Uani 1 1 d . . .
C50 C -0.17772(13) 1.04352(16) 0.56584(10) 0.0222(5) Uani 1 1 d . . .
H50A H -0.2009 1.0855 0.5898 0.027 Uiso 1 1 calc R . .
C51 C -0.21257(13) 1.01979(17) 0.51472(10) 0.0243(5) Uani 1 1 d . . .
H51A H -0.2599 1.0452 0.5032 0.029 Uiso 1 1 calc R . .
C52 C -0.17955(12) 0.95657(16) 0.47714(9) 0.0194(4) Uani 1 1 d . . .
C53 C -0.21494(13) 0.93070(17) 0.42387(10) 0.0244(5) Uani 1 1 d . . .
H53A H -0.2628 0.9541 0.4122 0.029 Uiso 1 1 calc R . .
C54 C -0.18157(14) 0.87168(17) 0.38782(10) 0.0253(5) Uani 1 1 d . . .
H54A H -0.2064 0.8556 0.3515 0.030 Uiso 1 1 calc R . .
C55 C -0.11220(14) 0.83560(17) 0.40405(9) 0.0226(5) Uani 1 1 d . . .
H55A H -0.0893 0.7961 0.3786 0.027 Uiso 1 1 calc R . .
C56 C -0.07546(12) 0.85726(15) 0.45813(9) 0.0183(4) Uani 1 1 d . . .
C57 C -0.00446(13) 0.82062(16) 0.47711(9) 0.0199(4) Uani 1 1 d . . .
H57A H 0.0187 0.7795 0.4527 0.024 Uiso 1 1 calc R . .
C58 C 0.03092(12) 0.84277(16) 0.52897(9) 0.0186(4) Uani 1 1 d . . .
H58A H 0.0780 0.8164 0.5399 0.022 Uiso 1 1 calc R . .
C59 C -0.00077(11) 0.90507(15) 0.56802(9) 0.0153(4) Uani 1 1 d . . .
C60 C -0.07157(12) 0.94330(15) 0.54965(9) 0.0159(4) Uani 1 1 d . . .
C61 C -0.10875(12) 0.91853(15) 0.49506(9) 0.0168(4) Uani 1 1 d . . .
C62 C 0.34373(13) 0.75450(17) 0.73053(10) 0.0207(4) Uani 1 1 d . . .
C63 C 0.27678(12) 0.92141(17) 0.70395(9) 0.0182(4) Uani 1 1 d . . .
C64 C 0.26525(13) 0.77651(17) 0.62764(10) 0.0234(5) Uani 1 1 d . . .
B1 B 0.90650(15) 0.6891(2) 0.73778(12) 0.0240(5) Uani 1 1 d . . .
F1 F 0.97303(8) 0.69908(11) 0.77180(6) 0.0312(3) Uani 1 1 d . . .
F2 F 0.86074(12) 0.76013(18) 0.74791(15) 0.1017(11) Uani 1 1 d . . .
F3 F 0.87329(12) 0.60498(14) 0.74916(9) 0.0642(6) Uani 1 1 d . . .
F4 F 0.91832(10) 0.6873(2) 0.68131(8) 0.0863(9) Uani 1 1 d . . .
B2 B 0.54019(16) 0.2002(2) 0.02656(12) 0.0255(6) Uani 1 1 d . . .
F5 F 0.50158(9) 0.28144(11) 0.00846(7) 0.0381(4) Uani 1 1 d . . .
F6 F 0.57384(10) 0.16215(13) -0.01815(7) 0.0490(5) Uani 1 1 d . . .
F7 F 0.49111(10) 0.13511(13) 0.04456(9) 0.0515(5) Uani 1 1 d . . .
F8 F 0.59248(9) 0.22177(13) 0.07139(7) 0.0437(4) Uani 1 1 d . . .
N1S N 0.65168(15) 0.4404(2) 0.14845(11) 0.0464(7) Uani 1 1 d . . .
C1S C 0.61756(15) 0.45791(19) 0.10682(12) 0.0302(6) Uani 1 1 d . . .
C2S C 0.57324(15) 0.4819(2) 0.05330(12) 0.0351(6) Uani 1 1 d . . .
H2S1 H 0.5364 0.5292 0.0608 0.053 Uiso 1 1 calc R . .
H2S2 H 0.5486 0.4250 0.0371 0.053 Uiso 1 1 calc R . .
H2S3 H 0.6050 0.5077 0.0262 0.053 Uiso 1 1 calc R . .
N2S N 0.39536(14) 0.4110(2) 0.08204(11) 0.0417(6) Uani 1 1 d . . .
C3S C 0.42639(14) 0.3592(2) 0.11267(11) 0.0327(6) Uani 1 1 d . . .
C4S C 0.46749(17) 0.2934(2) 0.15209(12) 0.0379(7) Uani 1 1 d . . .
H4S1 H 0.4701 0.2316 0.1336 0.057 Uiso 1 1 calc R . .
H4S2 H 0.4427 0.2869 0.1867 0.057 Uiso 1 1 calc R . .
H4S3 H 0.5173 0.3177 0.1623 0.057 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
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'
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'
N N 0.0061 0.0033 '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
C30 Re1 C32 89.94(10) . . ?
C30 Re1 C31 86.44(9) . . ?
C32 Re1 C31 87.76(9) . . ?
C30 Re1 N2 97.78(8) . . ?
C32 Re1 N2 94.76(8) . . ?
C31 Re1 N2 175.08(8) . . ?
C30 Re1 N3 96.52(8) . . ?
C32 Re1 N3 170.11(8) . . ?
C31 Re1 N3 100.07(8) . . ?
N2 Re1 N3 77.00(7) . . ?
C30 Re1 N1 173.47(8) . . ?
C32 Re1 N1 94.74(8) . . ?
C31 Re1 N1 98.27(8) . . ?
N2 Re1 N1 77.32(6) . . ?
N3 Re1 N1 78.26(7) . . ?
C7 N1 C1 110.52(17) . . ?
C7 N1 C13 110.25(16) . . ?
C1 N1 C13 109.30(16) . . ?
C7 N1 Re1 108.05(12) . . ?
C1 N1 Re1 107.77(12) . . ?
C13 N1 Re1 110.92(13) . . ?
C2 N2 C6 118.62(18) . . ?
C2 N2 Re1 116.40(13) . . ?
C6 N2 Re1 124.37(15) . . ?
C12 N3 C8 118.65(19) . . ?
C12 N3 Re1 122.90(15) . . ?
C8 N3 Re1 115.00(14) . . ?
C2 C1 N1 112.08(17) . . ?
C2 C1 H1A 109.2 . . ?
N1 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
N1 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
N2 C2 C3 121.8(2) . . ?
N2 C2 C1 115.82(18) . . ?
C3 C2 C1 122.2(2) . . ?
C4 C3 C2 119.2(2) . . ?
C4 C3 H3A 120.4 . . ?
C2 C3 H3A 120.4 . . ?
C3 C4 C5 118.9(2) . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 H4A 120.5 . . ?
C6 C5 C4 119.2(2) . . ?
C6 C5 H5A 120.4 . . ?
C4 C5 H5A 120.4 . . ?
N2 C6 C5 122.1(2) . . ?
N2 C6 H6A 118.9 . . ?
C5 C6 H6A 118.9 . . ?
N1 C7 C8 111.57(17) . . ?
N1 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
N1 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
N3 C8 C9 122.1(2) . . ?
N3 C8 C7 115.03(19) . . ?
C9 C8 C7 122.89(19) . . ?
C8 C9 C10 118.7(2) . . ?
C8 C9 H9A 120.7 . . ?
C10 C9 H9A 120.7 . . ?
C11 C10 C9 119.4(2) . . ?
C11 C10 H10A 120.3 . . ?
C9 C10 H10A 120.3 . . ?
C10 C11 C12 119.0(2) . . ?
C10 C11 H11A 120.5 . . ?
C12 C11 H11A 120.5 . . ?
N3 C12 C11 122.2(2) . . ?
N3 C12 H12A 118.9 . . ?
C11 C12 H12A 118.9 . . ?
C14 C13 N1 117.27(18) . . ?
C14 C13 H13A 108.0 . . ?
N1 C13 H13A 108.0 . . ?
C14 C13 H13B 108.0 . . ?
N1 C13 H13B 108.0 . . ?
H13A C13 H13B 107.2 . . ?
C15 C14 C27 119.5(2) . . ?
C15 C14 C13 118.8(2) . . ?
C27 C14 C13 121.32(19) . . ?
C16 C15 C14 121.4(2) . . ?
C16 C15 H15A 119.3 . . ?
C14 C15 H15A 119.3 . . ?
C15 C16 C17 120.9(2) . . ?
C15 C16 H16A 119.5 . . ?
C17 C16 H16A 119.5 . . ?
C16 C17 C28 119.0(2) . . ?
C16 C17 C18 121.7(2) . . ?
C28 C17 C18 119.2(2) . . ?
C19 C18 C17 121.1(2) . . ?
C19 C18 H18A 119.4 . . ?
C17 C18 H18A 119.4 . . ?
C18 C19 C20 121.2(2) . . ?
C18 C19 H19A 119.4 . . ?
C20 C19 H19A 119.4 . . ?
C21 C20 C29 119.3(2) . . ?
C21 C20 C19 121.8(2) . . ?
C29 C20 C19 118.9(2) . . ?
C22 C21 C20 120.7(2) . . ?
C22 C21 H21A 119.6 . . ?
C20 C21 H21A 119.6 . . ?
C23 C22 C21 120.1(2) . . ?
C23 C22 H22A 119.9 . . ?
C21 C22 H22A 119.9 . . ?
C22 C23 C24 121.3(2) . . ?
C22 C23 H23A 119.3 . . ?
C24 C23 H23A 119.3 . . ?
C23 C24 C29 119.2(2) . . ?
C23 C24 C25 122.3(2) . . ?
C29 C24 C25 118.4(2) . . ?
C26 C25 C24 121.5(2) . . ?
C26 C25 H25A 119.3 . . ?
C24 C25 H25A 119.3 . . ?
C25 C26 C27 122.0(2) . . ?
C25 C26 H26A 119.0 . . ?
C27 C26 H26A 119.0 . . ?
C14 C27 C28 118.67(19) . . ?
C14 C27 C26 123.96(19) . . ?
C28 C27 C26 117.33(19) . . ?
C17 C28 C29 119.21(19) . . ?
C17 C28 C27 120.38(19) . . ?
C29 C28 C27 120.38(19) . . ?
C24 C29 C20 119.3(2) . . ?
C24 C29 C28 120.33(19) . . ?
C20 C29 C28 120.3(2) . . ?
O1 C30 Re1 178.9(2) . . ?
O2 C31 Re1 176.7(2) . . ?
O3 C32 Re1 177.9(2) . . ?
C63 Re2 C62 89.25(10) . . ?
C63 Re2 C64 89.75(10) . . ?
C62 Re2 C64 88.75(10) . . ?
C63 Re2 N5 95.43(8) . . ?
C62 Re2 N5 95.24(8) . . ?
C64 Re2 N5 173.49(9) . . ?
C63 Re2 N6 171.77(8) . . ?
C62 Re2 N6 97.53(9) . . ?
C64 Re2 N6 95.04(9) . . ?
N5 Re2 N6 79.37(7) . . ?
C63 Re2 N4 95.49(8) . . ?
C62 Re2 N4 172.79(8) . . ?
C64 Re2 N4 96.68(8) . . ?
N5 Re2 N4 78.94(7) . . ?
N6 Re2 N4 77.34(7) . . ?
C39 N4 C33 110.78(17) . . ?
C39 N4 C45 109.82(15) . . ?
C33 N4 C45 109.43(16) . . ?
C39 N4 Re2 106.97(13) . . ?
C33 N4 Re2 108.65(12) . . ?
C45 N4 Re2 111.17(12) . . ?
C34 N5 C38 118.81(19) . . ?
C34 N5 Re2 115.80(13) . . ?
C38 N5 Re2 124.99(15) . . ?
C40 N6 C44 118.37(19) . . ?
C40 N6 Re2 116.12(14) . . ?
C44 N6 Re2 124.89(15) . . ?
N4 C33 C34 114.09(18) . . ?
N4 C33 H33A 108.7 . . ?
C34 C33 H33A 108.7 . . ?
N4 C33 H33B 108.7 . . ?
C34 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
N5 C34 C35 121.7(2) . . ?
N5 C34 C33 116.59(18) . . ?
C35 C34 C33 121.3(2) . . ?
C34 C35 C36 118.9(2) . . ?
C34 C35 H35A 120.6 . . ?
C36 C35 H35A 120.6 . . ?
C37 C36 C35 119.4(2) . . ?
C37 C36 H36A 120.3 . . ?
C35 C36 H36A 120.3 . . ?
C38 C37 C36 119.0(2) . . ?
C38 C37 H37A 120.5 . . ?
C36 C37 H37A 120.5 . . ?
N5 C38 C37 122.1(2) . . ?
N5 C38 H38A 119.0 . . ?
C37 C38 H38A 119.0 . . ?
N4 C39 C40 111.69(17) . . ?
N4 C39 H39A 109.3 . . ?
C40 C39 H39A 109.3 . . ?
N4 C39 H39B 109.3 . . ?
C40 C39 H39B 109.3 . . ?
H39A C39 H39B 107.9 . . ?
N6 C40 C41 121.9(2) . . ?
N6 C40 C39 115.42(19) . . ?
C41 C40 C39 122.6(2) . . ?
C40 C41 C42 119.3(2) . . ?
C40 C41 H41A 120.3 . . ?
C42 C41 H41A 120.3 . . ?
C43 C42 C41 118.6(2) . . ?
C43 C42 H42A 120.7 . . ?
C41 C42 H42A 120.7 . . ?
C42 C43 C44 119.7(2) . . ?
C42 C43 H43A 120.2 . . ?
C44 C43 H43A 120.2 . . ?
N6 C44 C43 122.0(2) . . ?
N6 C44 H44A 119.0 . . ?
C43 C44 H44A 119.0 . . ?
C46 C45 N4 118.62(17) . . ?
C46 C45 H45A 107.7 . . ?
N4 C45 H45A 107.7 . . ?
C46 C45 H45B 107.7 . . ?
N4 C45 H45B 107.7 . . ?
H45A C45 H45B 107.1 . . ?
C47 C46 C59 118.9(2) . . ?
C47 C46 C45 118.15(19) . . ?
C59 C46 C45 122.56(19) . . ?
C48 C47 C46 122.1(2) . . ?
C48 C47 H47A 118.9 . . ?
C46 C47 H47A 118.9 . . ?
C47 C48 C49 120.6(2) . . ?
C47 C48 H48A 119.7 . . ?
C49 C48 H48A 119.7 . . ?
C48 C49 C60 118.7(2) . . ?
C48 C49 C50 122.0(2) . . ?
C60 C49 C50 119.3(2) . . ?
C51 C50 C49 121.5(2) . . ?
C51 C50 H50A 119.2 . . ?
C49 C50 H50A 119.2 . . ?
C50 C51 C52 121.1(2) . . ?
C50 C51 H51A 119.5 . . ?
C52 C51 H51A 119.5 . . ?
C53 C52 C61 119.0(2) . . ?
C53 C52 C51 122.0(2) . . ?
C61 C52 C51 119.0(2) . . ?
C54 C53 C52 121.1(2) . . ?
C54 C53 H53A 119.4 . . ?
C52 C53 H53A 119.4 . . ?
C53 C54 C55 120.6(2) . . ?
C53 C54 H54A 119.7 . . ?
C55 C54 H54A 119.7 . . ?
C54 C55 C56 120.2(2) . . ?
C54 C55 H55A 119.9 . . ?
C56 C55 H55A 119.9 . . ?
C55 C56 C61 119.6(2) . . ?
C55 C56 C57 122.3(2) . . ?
C61 C56 C57 118.1(2) . . ?
C58 C57 C56 121.9(2) . . ?
C58 C57 H57A 119.0 . . ?
C56 C57 H57A 119.0 . . ?
C57 C58 C59 121.9(2) . . ?
C57 C58 H58A 119.0 . . ?
C59 C58 H58A 119.0 . . ?
C46 C59 C60 119.05(19) . . ?
C46 C59 C58 123.8(2) . . ?
C60 C59 C58 117.09(19) . . ?
C49 C60 C59 120.54(19) . . ?
C49 C60 C61 119.0(2) . . ?
C59 C60 C61 120.46(19) . . ?
C56 C61 C52 119.4(2) . . ?
C56 C61 C60 120.5(2) . . ?
C52 C61 C60 120.1(2) . . ?
O4 C62 Re2 178.5(2) . . ?
O5 C63 Re2 177.92(19) . . ?
O6 C64 Re2 179.4(2) . . ?
F2 B1 F4 110.7(3) . . ?
F2 B1 F3 108.3(2) . . ?
F4 B1 F3 107.0(3) . . ?
F2 B1 F1 110.2(2) . . ?
F4 B1 F1 109.8(2) . . ?
F3 B1 F1 110.8(2) . . ?
F8 B2 F6 109.7(2) . . ?
F8 B2 F7 109.5(2) . . ?
F6 B2 F7 109.3(2) . . ?
F8 B2 F5 109.8(2) . . ?
F6 B2 F5 110.1(2) . . ?
F7 B2 F5 108.5(2) . . ?
N1S C1S C2S 179.2(3) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
N2S C3S C4S 179.0(3) . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
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 C30 1.918(2) . ?
Re1 C32 1.919(2) . ?
Re1 C31 1.930(2) . ?
Re1 N2 2.1729(18) . ?
Re1 N3 2.1749(18) . ?
Re1 N1 2.2246(18) . ?
N1 C7 1.502(3) . ?
N1 C1 1.503(3) . ?
N1 C13 1.519(3) . ?
N2 C2 1.350(3) . ?
N2 C6 1.354(3) . ?
N3 C12 1.348(3) . ?
N3 C8 1.354(3) . ?
O1 C30 1.149(3) . ?
O2 C31 1.149(3) . ?
O3 C32 1.152(3) . ?
C1 C2 1.498(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.386(3) . ?
C3 C4 1.385(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.389(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.376(3) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C8 1.503(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.378(3) . ?
C9 C10 1.393(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.379(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.381(3) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.510(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.400(3) . ?
C14 C27 1.418(3) . ?
C15 C16 1.379(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.395(3) . ?
C16 H16A 0.9500 . ?
C17 C28 1.419(3) . ?
C17 C18 1.441(3) . ?
C18 C19 1.352(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.427(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.404(3) . ?
C20 C29 1.424(3) . ?
C21 C22 1.384(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.383(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.397(3) . ?
C23 H23A 0.9500 . ?
C24 C29 1.417(3) . ?
C24 C25 1.429(3) . ?
C25 C26 1.352(3) . ?
C25 H25A 0.9500 . ?
C26 C27 1.443(3) . ?
C26 H26A 0.9500 . ?
C27 C28 1.427(3) . ?
C28 C29 1.426(3) . ?
Re2 C63 1.924(2) . ?
Re2 C62 1.925(2) . ?
Re2 C64 1.928(2) . ?
Re2 N5 2.1694(18) . ?
Re2 N6 2.1743(19) . ?
Re2 N4 2.2287(18) . ?
N4 C39 1.500(3) . ?
N4 C33 1.502(3) . ?
N4 C45 1.521(3) . ?
N5 C34 1.349(3) . ?
N5 C38 1.352(3) . ?
N6 C40 1.352(3) . ?
N6 C44 1.354(3) . ?
O4 C62 1.149(3) . ?
O5 C63 1.154(3) . ?
O6 C64 1.150(3) . ?
C33 C34 1.506(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.385(3) . ?
C35 C36 1.387(3) . ?
C35 H35A 0.9500 . ?
C36 C37 1.379(3) . ?
C36 H36A 0.9500 . ?
C37 C38 1.378(3) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 C40 1.507(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.384(3) . ?
C41 C42 1.390(3) . ?
C41 H41A 0.9500 . ?
C42 C43 1.378(3) . ?
C42 H42A 0.9500 . ?
C43 C44 1.381(3) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 C46 1.513(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.398(3) . ?
C46 C59 1.414(3) . ?
C47 C48 1.383(3) . ?
C47 H47A 0.9500 . ?
C48 C49 1.395(3) . ?
C48 H48A 0.9500 . ?
C49 C60 1.422(3) . ?
C49 C50 1.441(3) . ?
C50 C51 1.341(3) . ?
C50 H50A 0.9500 . ?
C51 C52 1.437(3) . ?
C51 H51A 0.9500 . ?
C52 C53 1.395(3) . ?
C52 C61 1.425(3) . ?
C53 C54 1.380(4) . ?
C53 H53A 0.9500 . ?
C54 C55 1.384(3) . ?
C54 H54A 0.9500 . ?
C55 C56 1.406(3) . ?
C55 H55A 0.9500 . ?
C56 C61 1.412(3) . ?
C56 C57 1.426(3) . ?
C57 C58 1.354(3) . ?
C57 H57A 0.9500 . ?
C58 C59 1.440(3) . ?
C58 H58A 0.9500 . ?
C59 C60 1.429(3) . ?
C60 C61 1.429(3) . ?
B1 F2 1.347(3) . ?
B1 F4 1.369(3) . ?
B1 F3 1.376(3) . ?
B1 F1 1.390(3) . ?
B2 F8 1.379(3) . ?
B2 F6 1.385(3) . ?
B2 F7 1.386(3) . ?
B2 F5 1.392(3) . ?
N1S C1S 1.130(3) . ?
C1S C2S 1.461(4) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
N2S C3S 1.136(4) . ?
C3S C4S 1.463(4) . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
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
C30 Re1 N1 C7 54.5(8) . . . . ?
C32 Re1 N1 C7 -169.85(14) . . . . ?
C31 Re1 N1 C7 -81.43(14) . . . . ?
N2 Re1 N1 C7 96.32(13) . . . . ?
N3 Re1 N1 C7 17.21(13) . . . . ?
C30 Re1 N1 C1 -64.9(8) . . . . ?
C32 Re1 N1 C1 70.71(14) . . . . ?
C31 Re1 N1 C1 159.13(14) . . . . ?
N2 Re1 N1 C1 -23.11(13) . . . . ?
N3 Re1 N1 C1 -102.23(14) . . . . ?
C30 Re1 N1 C13 175.4(7) . . . . ?
C32 Re1 N1 C13 -48.90(15) . . . . ?
C31 Re1 N1 C13 39.52(15) . . . . ?
N2 Re1 N1 C13 -142.73(14) . . . . ?
N3 Re1 N1 C13 138.16(14) . . . . ?
C30 Re1 N2 C2 -176.35(16) . . . . ?
C32 Re1 N2 C2 -85.76(16) . . . . ?
C31 Re1 N2 C2 34.9(10) . . . . ?
N3 Re1 N2 C2 88.71(15) . . . . ?
N1 Re1 N2 C2 8.04(15) . . . . ?
C30 Re1 N2 C6 12.75(19) . . . . ?
C32 Re1 N2 C6 103.34(18) . . . . ?
C31 Re1 N2 C6 -136.0(9) . . . . ?
N3 Re1 N2 C6 -82.19(17) . . . . ?
N1 Re1 N2 C6 -162.86(18) . . . . ?
C30 Re1 N3 C12 -14.41(18) . . . . ?
C32 Re1 N3 C12 116.1(4) . . . . ?
C31 Re1 N3 C12 -101.94(17) . . . . ?
N2 Re1 N3 C12 82.10(17) . . . . ?
N1 Re1 N3 C12 161.61(17) . . . . ?
C30 Re1 N3 C8 -173.13(15) . . . . ?
C32 Re1 N3 C8 -42.6(5) . . . . ?
C31 Re1 N3 C8 99.34(15) . . . . ?
N2 Re1 N3 C8 -76.62(15) . . . . ?
N1 Re1 N3 C8 2.89(14) . . . . ?
C7 N1 C1 C2 -82.5(2) . . . . ?
C13 N1 C1 C2 155.99(18) . . . . ?
Re1 N1 C1 C2 35.4(2) . . . . ?
C6 N2 C2 C3 -2.8(3) . . . . ?
Re1 N2 C2 C3 -174.23(17) . . . . ?
C6 N2 C2 C1 -178.71(19) . . . . ?
Re1 N2 C2 C1 9.8(2) . . . . ?
N1 C1 C2 N2 -31.2(3) . . . . ?
N1 C1 C2 C3 152.9(2) . . . . ?
N2 C2 C3 C4 0.4(3) . . . . ?
C1 C2 C3 C4 176.0(2) . . . . ?
C2 C3 C4 C5 2.2(3) . . . . ?
C3 C4 C5 C6 -2.3(3) . . . . ?
C2 N2 C6 C5 2.7(3) . . . . ?
Re1 N2 C6 C5 173.37(16) . . . . ?
C4 C5 C6 N2 -0.1(3) . . . . ?
C1 N1 C7 C8 83.7(2) . . . . ?
C13 N1 C7 C8 -155.34(18) . . . . ?
Re1 N1 C7 C8 -34.0(2) . . . . ?
C12 N3 C8 C9 -1.7(3) . . . . ?
Re1 N3 C8 C9 157.95(17) . . . . ?
C12 N3 C8 C7 176.92(19) . . . . ?
Re1 N3 C8 C7 -23.4(2) . . . . ?
N1 C7 C8 N3 39.3(3) . . . . ?
N1 C7 C8 C9 -142.1(2) . . . . ?
N3 C8 C9 C10 0.0(3) . . . . ?
C7 C8 C9 C10 -178.5(2) . . . . ?
C8 C9 C10 C11 1.4(3) . . . . ?
C9 C10 C11 C12 -1.1(3) . . . . ?
C8 N3 C12 C11 2.1(3) . . . . ?
Re1 N3 C12 C11 -155.92(17) . . . . ?
C10 C11 C12 N3 -0.7(3) . . . . ?
C7 N1 C13 C14 -55.4(2) . . . . ?
C1 N1 C13 C14 66.3(2) . . . . ?
Re1 N1 C13 C14 -175.05(15) . . . . ?
N1 C13 C14 C15 -81.7(3) . . . . ?
N1 C13 C14 C27 105.2(2) . . . . ?
C27 C14 C15 C16 -1.2(3) . . . . ?
C13 C14 C15 C16 -174.5(2) . . . . ?
C14 C15 C16 C17 2.2(4) . . . . ?
C15 C16 C17 C28 -1.1(3) . . . . ?
C15 C16 C17 C18 176.4(2) . . . . ?
C16 C17 C18 C19 -176.4(2) . . . . ?
C28 C17 C18 C19 1.1(3) . . . . ?
C17 C18 C19 C20 -0.4(4) . . . . ?
C18 C19 C20 C21 178.7(2) . . . . ?
C18 C19 C20 C29 -0.6(3) . . . . ?
C29 C20 C21 C22 0.7(3) . . . . ?
C19 C20 C21 C22 -178.6(2) . . . . ?
C20 C21 C22 C23 -1.1(4) . . . . ?
C21 C22 C23 C24 0.3(4) . . . . ?
C22 C23 C24 C29 0.9(3) . . . . ?
C22 C23 C24 C25 178.9(2) . . . . ?
C23 C24 C25 C26 -176.6(2) . . . . ?
C29 C24 C25 C26 1.5(3) . . . . ?
C24 C25 C26 C27 -0.6(4) . . . . ?
C15 C14 C27 C28 -1.0(3) . . . . ?
C13 C14 C27 C28 172.13(19) . . . . ?
C15 C14 C27 C26 -178.7(2) . . . . ?
C13 C14 C27 C26 -5.6(3) . . . . ?
C25 C26 C27 C14 176.6(2) . . . . ?
C25 C26 C27 C28 -1.1(3) . . . . ?
C16 C17 C28 C29 176.9(2) . . . . ?
C18 C17 C28 C29 -0.6(3) . . . . ?
C16 C17 C28 C27 -1.1(3) . . . . ?
C18 C17 C28 C27 -178.6(2) . . . . ?
C14 C27 C28 C17 2.1(3) . . . . ?
C26 C27 C28 C17 180.0(2) . . . . ?
C14 C27 C28 C29 -175.9(2) . . . . ?
C26 C27 C28 C29 2.0(3) . . . . ?
C23 C24 C29 C20 -1.2(3) . . . . ?
C25 C24 C29 C20 -179.4(2) . . . . ?
C23 C24 C29 C28 177.5(2) . . . . ?
C25 C24 C29 C28 -0.6(3) . . . . ?
C21 C20 C29 C24 0.5(3) . . . . ?
C19 C20 C29 C24 179.8(2) . . . . ?
C21 C20 C29 C28 -178.3(2) . . . . ?
C19 C20 C29 C28 1.0(3) . . . . ?
C17 C28 C29 C24 -179.2(2) . . . . ?
C27 C28 C29 C24 -1.1(3) . . . . ?
C17 C28 C29 C20 -0.4(3) . . . . ?
C27 C28 C29 C20 177.62(19) . . . . ?
C32 Re1 C30 O1 128(13) . . . . ?
C31 Re1 C30 O1 40(13) . . . . ?
N2 Re1 C30 O1 -138(13) . . . . ?
N3 Re1 C30 O1 -60(13) . . . . ?
N1 Re1 C30 O1 -97(13) . . . . ?
C30 Re1 C31 O2 72(3) . . . . ?
C32 Re1 C31 O2 -18(3) . . . . ?
N2 Re1 C31 O2 -139(3) . . . . ?
N3 Re1 C31 O2 168(3) . . . . ?
N1 Re1 C31 O2 -112(3) . . . . ?
C30 Re1 C32 O3 155(5) . . . . ?
C31 Re1 C32 O3 -119(5) . . . . ?
N2 Re1 C32 O3 57(5) . . . . ?
N3 Re1 C32 O3 24(5) . . . . ?
N1 Re1 C32 O3 -21(5) . . . . ?
C63 Re2 N4 C39 158.79(13) . . . . ?
C62 Re2 N4 C39 -70.3(7) . . . . ?
C64 Re2 N4 C39 68.40(14) . . . . ?
N5 Re2 N4 C39 -106.73(13) . . . . ?
N6 Re2 N4 C39 -25.29(12) . . . . ?
C63 Re2 N4 C33 -81.57(14) . . . . ?
C62 Re2 N4 C33 49.3(7) . . . . ?
C64 Re2 N4 C33 -171.97(14) . . . . ?
N5 Re2 N4 C33 12.90(13) . . . . ?
N6 Re2 N4 C33 94.35(14) . . . . ?
C63 Re2 N4 C45 38.90(14) . . . . ?
C62 Re2 N4 C45 169.8(6) . . . . ?
C64 Re2 N4 C45 -51.49(15) . . . . ?
N5 Re2 N4 C45 133.38(14) . . . . ?
N6 Re2 N4 C45 -145.18(14) . . . . ?
C63 Re2 N5 C34 95.52(16) . . . . ?
C62 Re2 N5 C34 -174.74(16) . . . . ?
C64 Re2 N5 C34 -47.1(8) . . . . ?
N6 Re2 N5 C34 -78.04(15) . . . . ?
N4 Re2 N5 C34 0.97(15) . . . . ?
C63 Re2 N5 C38 -91.88(18) . . . . ?
C62 Re2 N5 C38 -2.14(19) . . . . ?
C64 Re2 N5 C38 125.5(7) . . . . ?
N6 Re2 N5 C38 94.56(18) . . . . ?
N4 Re2 N5 C38 173.57(18) . . . . ?
C63 Re2 N6 C40 38.9(6) . . . . ?
C62 Re2 N6 C40 -175.94(15) . . . . ?
C64 Re2 N6 C40 -86.53(16) . . . . ?
N5 Re2 N6 C40 90.12(15) . . . . ?
N4 Re2 N6 C40 9.20(14) . . . . ?
C63 Re2 N6 C44 -131.9(5) . . . . ?
C62 Re2 N6 C44 13.29(18) . . . . ?
C64 Re2 N6 C44 102.69(18) . . . . ?
N5 Re2 N6 C44 -80.66(17) . . . . ?
N4 Re2 N6 C44 -161.58(18) . . . . ?
C39 N4 C33 C34 92.6(2) . . . . ?
C45 N4 C33 C34 -146.14(18) . . . . ?
Re2 N4 C33 C34 -24.6(2) . . . . ?
C38 N5 C34 C35 -1.5(3) . . . . ?
Re2 N5 C34 C35 171.57(17) . . . . ?
C38 N5 C34 C33 171.49(19) . . . . ?
Re2 N5 C34 C33 -15.4(2) . . . . ?
N4 C33 C34 N5 27.6(3) . . . . ?
N4 C33 C34 C35 -159.4(2) . . . . ?
N5 C34 C35 C36 2.0(3) . . . . ?
C33 C34 C35 C36 -170.7(2) . . . . ?
C34 C35 C36 C37 -0.3(3) . . . . ?
C35 C36 C37 C38 -1.7(3) . . . . ?
C34 N5 C38 C37 -0.6(3) . . . . ?
Re2 N5 C38 C37 -173.02(16) . . . . ?
C36 C37 C38 N5 2.3(3) . . . . ?
C33 N4 C39 C40 -80.0(2) . . . . ?
C45 N4 C39 C40 158.97(17) . . . . ?
Re2 N4 C39 C40 38.22(19) . . . . ?
C44 N6 C40 C41 -1.7(3) . . . . ?
Re2 N6 C40 C41 -173.11(16) . . . . ?
C44 N6 C40 C39 -178.67(18) . . . . ?
Re2 N6 C40 C39 9.9(2) . . . . ?
N4 C39 C40 N6 -33.3(2) . . . . ?
N4 C39 C40 C41 149.7(2) . . . . ?
N6 C40 C41 C42 0.1(3) . . . . ?
C39 C40 C41 C42 176.9(2) . . . . ?
C40 C41 C42 C43 1.5(3) . . . . ?
C41 C42 C43 C44 -1.6(3) . . . . ?
C40 N6 C44 C43 1.6(3) . . . . ?
Re2 N6 C44 C43 172.21(16) . . . . ?
C42 C43 C44 N6 0.0(3) . . . . ?
C39 N4 C45 C46 59.7(2) . . . . ?
C33 N4 C45 C46 -62.1(2) . . . . ?
Re2 N4 C45 C46 177.87(15) . . . . ?
N4 C45 C46 C47 84.5(3) . . . . ?
N4 C45 C46 C59 -103.0(2) . . . . ?
C59 C46 C47 C48 2.6(3) . . . . ?
C45 C46 C47 C48 175.4(2) . . . . ?
C46 C47 C48 C49 -1.0(3) . . . . ?
C47 C48 C49 C60 -1.8(3) . . . . ?
C47 C48 C49 C50 -179.4(2) . . . . ?
C48 C49 C50 C51 177.0(2) . . . . ?
C60 C49 C50 C51 -0.6(3) . . . . ?
C49 C50 C51 C52 0.0(4) . . . . ?
C50 C51 C52 C53 179.8(2) . . . . ?
C50 C51 C52 C61 0.3(3) . . . . ?
C61 C52 C53 C54 -2.1(3) . . . . ?
C51 C52 C53 C54 178.4(2) . . . . ?
C52 C53 C54 C55 0.8(4) . . . . ?
C53 C54 C55 C56 1.3(4) . . . . ?
C54 C55 C56 C61 -2.1(3) . . . . ?
C54 C55 C56 C57 179.0(2) . . . . ?
C55 C56 C57 C58 179.2(2) . . . . ?
C61 C56 C57 C58 0.2(3) . . . . ?
C56 C57 C58 C59 -0.3(3) . . . . ?
C47 C46 C59 C60 -1.4(3) . . . . ?
C45 C46 C59 C60 -173.85(19) . . . . ?
C47 C46 C59 C58 175.9(2) . . . . ?
C45 C46 C59 C58 3.4(3) . . . . ?
C57 C58 C59 C46 -177.6(2) . . . . ?
C57 C58 C59 C60 -0.3(3) . . . . ?
C48 C49 C60 C59 2.9(3) . . . . ?
C50 C49 C60 C59 -179.4(2) . . . . ?
C48 C49 C60 C61 -176.8(2) . . . . ?
C50 C49 C60 C61 0.9(3) . . . . ?
C46 C59 C60 C49 -1.3(3) . . . . ?
C58 C59 C60 C49 -178.77(19) . . . . ?
C46 C59 C60 C61 178.44(19) . . . . ?
C58 C59 C60 C61 1.0(3) . . . . ?
C55 C56 C61 C52 0.7(3) . . . . ?
C57 C56 C61 C52 179.7(2) . . . . ?
C55 C56 C61 C60 -178.5(2) . . . . ?
C57 C56 C61 C60 0.5(3) . . . . ?
C53 C52 C61 C56 1.3(3) . . . . ?
C51 C52 C61 C56 -179.2(2) . . . . ?
C53 C52 C61 C60 -179.5(2) . . . . ?
C51 C52 C61 C60 0.0(3) . . . . ?
C49 C60 C61 C56 178.6(2) . . . . ?
C59 C60 C61 C56 -1.1(3) . . . . ?
C49 C60 C61 C52 -0.6(3) . . . . ?
C59 C60 C61 C52 179.67(19) . . . . ?
C63 Re2 C62 O4 78(9) . . . . ?
C64 Re2 C62 O4 168(9) . . . . ?
N5 Re2 C62 O4 -18(9) . . . . ?
N6 Re2 C62 O4 -97(9) . . . . ?
N4 Re2 C62 O4 -53(9) . . . . ?
C62 Re2 C63 O5 -164(5) . . . . ?
C64 Re2 C63 O5 108(5) . . . . ?
N5 Re2 C63 O5 -69(5) . . . . ?
N6 Re2 C63 O5 -18(5) . . . . ?
N4 Re2 C63 O5 11(5) . . . . ?
C63 Re2 C64 O6 111(28) . . . . ?
C62 Re2 C64 O6 22(28) . . . . ?
N5 Re2 C64 O6 -106(28) . . . . ?
N6 Re2 C64 O6 -75(28) . . . . ?
N4 Re2 C64 O6 -153(28) . . . . ?
