#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/52/7015239.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_7015239
loop_
_publ_author_name
'Jones, Jennifer E.'
'Kariuki, Benson M.'
'Ward, Benjamin D.'
'Pope, Simon J. A.'
_publ_section_title
;
 Amino-anthraquinone chromophores functionalised with 3-picolyl units:
 structures, luminescence, DFT and their coordination chemistry with
 cationic Re(I) di-imine complexes.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3498
_journal_page_last               3509
_journal_paper_doi               10.1039/c0dt01383h
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C37 H26.5 B F4 N4 O6.25 Re'
_chemical_formula_weight         900.13
_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                 93.748(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.9330(9)
_cell_length_b                   10.8110(6)
_cell_length_c                   18.6920(11)
_cell_measurement_temperature    150(2)
_cell_volume                     3414.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0719
_diffrn_reflns_av_sigmaI/netI    0.0864
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6488
_diffrn_reflns_theta_full        20.87
_diffrn_reflns_theta_max         20.87
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    3.636
_exptl_absorpt_correction_T_max  0.8682
_exptl_absorpt_correction_T_min  0.3241
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1770
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         3545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.201
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0741
_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)+(0.0410P)²+28.9940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1405
_refine_ls_wR_factor_ref         0.1498
_reflns_number_gt                2794
_reflns_number_total             3545
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01383h.txt
_cod_data_source_block           sjp0912
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C37 H26.50 B F4 N4 O6.25 Re'
_cod_database_code               7015239
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
C1 C 0.2147(12) 0.3394(19) -0.2205(10) 0.074(5) Uani 1 1 d . . .
H1A H 0.1639 0.3212 -0.2004 0.111 Uiso 1 1 calc R . .
H1B H 0.2057 0.3624 -0.2710 0.111 Uiso 1 1 calc R . .
H1C H 0.2406 0.4080 -0.1939 0.111 Uiso 1 1 calc R . .
C2 C 0.2670(13) 0.2264(17) -0.2143(11) 0.070(6) Uani 1 1 d . . .
C3 C 0.3290(12) 0.210(2) -0.2599(9) 0.065(6) Uani 1 1 d . . .
H3 H 0.3407 0.2750 -0.2921 0.078 Uiso 1 1 calc R . .
C4 C 0.3725(11) 0.106(2) -0.2590(9) 0.059(5) Uani 1 1 d . . .
H4 H 0.4159 0.0981 -0.2884 0.070 Uiso 1 1 calc R . .
C5 C 0.3524(10) 0.0080(18) -0.2138(9) 0.051(5) Uani 1 1 d . . .
C6 C 0.2919(9) 0.0269(15) -0.1677(8) 0.038(4) Uani 1 1 d . . .
C7 C 0.3889(11) -0.1089(19) -0.2150(9) 0.059(5) Uani 1 1 d . . .
H7 H 0.4317 -0.1216 -0.2446 0.071 Uiso 1 1 calc R . .
C8 C 0.3645(10) -0.2015(19) -0.1755(9) 0.055(5) Uani 1 1 d . . .
H8 H 0.3904 -0.2793 -0.1775 0.066 Uiso 1 1 calc R . .
C9 C 0.3021(10) -0.1883(13) -0.1313(8) 0.041(4) Uani 1 1 d . . .
C10 C 0.2670(9) -0.0700(15) -0.1263(8) 0.039(4) Uani 1 1 d . . .
C11 C 0.2669(12) -0.2840(18) -0.0919(9) 0.065(6) Uani 1 1 d . . .
H11 H 0.2877 -0.3655 -0.0921 0.078 Uiso 1 1 calc R . .
C12 C 0.2022(9) -0.2573(16) -0.0534(8) 0.046(5) Uani 1 1 d . . .
H12 H 0.1771 -0.3222 -0.0292 0.055 Uiso 1 1 calc R . .
C13 C 0.1732(9) -0.1382(16) -0.0492(8) 0.048(4) Uani 1 1 d . . .
C14 C 0.1035(12) -0.1227(15) -0.0043(11) 0.069(6) Uani 1 1 d . . .
H14A H 0.0683 -0.0587 -0.0254 0.104 Uiso 1 1 calc R . .
H14B H 0.1221 -0.0982 0.0444 0.104 Uiso 1 1 calc R . .
H14C H 0.0747 -0.2012 -0.0025 0.104 Uiso 1 1 calc R . .
C15 C 0.3632(12) 0.2167(19) -0.0241(9) 0.056(5) Uani 1 1 d . . .
H15 H 0.3529 0.2812 -0.0580 0.067 Uiso 1 1 calc R . .
C16 C 0.4343(11) 0.2132(18) 0.0117(10) 0.059(5) Uani 1 1 d . . .
H16 H 0.4725 0.2753 0.0037 0.071 Uiso 1 1 calc R . .
C17 C 0.4526(11) 0.1181(19) 0.0609(11) 0.064(6) Uani 1 1 d . . .
H17 H 0.5037 0.1129 0.0850 0.077 Uiso 1 1 calc R . .
C18 C 0.3961(11) 0.034(2) 0.0735(9) 0.061(5) Uani 1 1 d . . .
C19 C 0.3253(11) 0.0431(18) 0.0368(9) 0.056(5) Uani 1 1 d . . .
H19 H 0.2854 -0.0155 0.0460 0.067 Uiso 1 1 calc R . .
C20 C 0.4125(12) -0.073(2) 0.1251(10) 0.076(6) Uani 1 1 d . . .
H20A H 0.4441 -0.1366 0.1016 0.091 Uiso 1 1 calc R . .
H20B H 0.4443 -0.0430 0.1678 0.091 Uiso 1 1 calc R . .
C21 C 0.3172(11) -0.250(2) 0.1301(9) 0.061(5) Uani 1 1 d . . .
C22 C 0.3589(12) -0.322(2) 0.0826(10) 0.066(6) Uani 1 1 d . . .
H22 H 0.4027 -0.2868 0.0608 0.079 Uiso 1 1 calc R . .
C23 C 0.3386(14) -0.440(3) 0.0673(10) 0.087(7) Uani 1 1 d . . .
H23 H 0.3686 -0.4852 0.0352 0.104 Uiso 1 1 calc R . .
C24 C 0.2744(13) -0.497(2) 0.0974(10) 0.066(6) Uani 1 1 d . . .
C25 C 0.2281(12) -0.4248(18) 0.1425(9) 0.058(5) Uani 1 1 d . . .
C26 C 0.2501(10) -0.3013(16) 0.1596(9) 0.047(5) Uani 1 1 d . . .
C27 C 0.1625(12) -0.483(2) 0.1762(11) 0.069(6) Uani 1 1 d . . .
C28 C 0.1157(11) -0.410(2) 0.2219(10) 0.062(5) Uani 1 1 d . . .
C29 C 0.1336(11) -0.2863(19) 0.2395(9) 0.056(5) Uani 1 1 d . . .
C30 C 0.2024(11) -0.229(2) 0.2073(10) 0.061(5) Uani 1 1 d . . .
C31 C 0.0493(13) -0.463(2) 0.2505(11) 0.074(6) Uani 1 1 d . . .
H31 H 0.0352 -0.5461 0.2397 0.089 Uiso 1 1 calc R . .
C32 C 0.0038(12) -0.392(2) 0.2951(12) 0.078(7) Uani 1 1 d . . .
H32 H -0.0432 -0.4259 0.3120 0.094 Uiso 1 1 calc R . .
C33 C 0.0258(12) -0.276(2) 0.3146(10) 0.067(5) Uani 1 1 d . . .
H33 H -0.0029 -0.2309 0.3482 0.080 Uiso 1 1 calc R . .
C34 C 0.0895(11) -0.2240(18) 0.2855(9) 0.060(5) Uani 1 1 d . . .
H34 H 0.1036 -0.1413 0.2978 0.072 Uiso 1 1 calc R . .
C35 C 0.1845(11) 0.332(2) -0.0614(10) 0.069(6) Uani 1 1 d . . .
C36 C 0.0825(11) 0.1631(18) -0.1109(9) 0.058(5) Uani 1 1 d . . .
C37 C 0.1437(10) 0.1535(18) 0.0226(12) 0.061(5) Uani 1 1 d . . .
O1 O 0.2611(9) -0.6157(15) 0.0838(7) 0.091(5) Uani 1 1 d . . .
H1 H 0.2213 -0.6391 0.1047 0.136 Uiso 1 1 calc R . .
O2 O 0.1474(9) -0.5950(15) 0.1641(8) 0.090(4) Uani 1 1 d . . .
O3 O 0.2188(8) -0.1195(12) 0.2246(7) 0.070(4) Uani 1 1 d . . .
O4 O 0.1186(8) 0.1574(14) 0.0794(7) 0.077(4) Uani 1 1 d . . .
O5 O 0.0179(9) 0.1739(14) -0.1335(7) 0.083(4) Uani 1 1 d . . .
O6 O 0.1812(9) 0.4383(15) -0.0579(8) 0.090(5) Uani 1 1 d . . .
N1 N 0.2523(8) 0.1388(14) -0.1675(7) 0.049(4) Uani 1 1 d . . .
N2 N 0.2070(8) -0.0444(14) -0.0841(7) 0.050(4) Uani 1 1 d . . .
N3 N 0.3075(7) 0.1366(14) -0.0151(7) 0.045(3) Uani 1 1 d . . .
N4 N 0.3406(9) -0.1302(15) 0.1478(7) 0.065(4) Uani 1 1 d . . .
H4A H 0.3101 -0.0861 0.1744 0.078 Uiso 1 1 calc R . .
Re1 Re 0.18654(4) 0.15233(7) -0.06905(4) 0.0489(3) Uani 1 1 d . . .
B1 B 0.4378(16) -0.546(3) -0.1452(12) 0.069(7) Uani 1 1 d . . .
F1 F 0.4689(6) -0.6600(10) -0.1441(6) 0.081(3) Uani 1 1 d . . .
F2 F 0.4290(13) -0.5040(15) -0.2130(9) 0.175(9) Uani 1 1 d . . .
F3 F 0.4819(10) -0.4575(18) -0.1128(13) 0.200(10) Uani 1 1 d . . .
F4 F 0.3650(8) -0.5413(12) -0.1196(8) 0.118(5) Uani 1 1 d . . .
O7 O 0.0000 0.5000 0.0000 0.15(2) Uiso 0.50 2 d SP . .
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'
O O 0.0106 0.0060 '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'
Re Re -1.0185 7.2310 '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'
F F 0.0171 0.0103 '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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 119.6(18) . . ?
N1 C2 C1 119.7(19) . . ?
C3 C2 C1 120.7(19) . . ?
C4 C3 C2 121.5(18) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 119.0(16) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C7 118.8(17) . . ?
C6 C5 C4 118.4(17) . . ?
C7 C5 C4 122.7(17) . . ?
N1 C6 C10 119.7(13) . . ?
N1 C6 C5 120.3(15) . . ?
C10 C6 C5 119.8(16) . . ?
C8 C7 C5 121.1(17) . . ?
C8 C7 H7 119.5 . . ?
C5 C7 H7 119.5 . . ?
C7 C8 C9 122.0(18) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C8 C9 C10 118.0(15) . . ?
C8 C9 C11 126.4(17) . . ?
C10 C9 C11 115.5(16) . . ?
N2 C10 C6 116.0(14) . . ?
N2 C10 C9 123.8(15) . . ?
C6 C10 C9 120.2(14) . . ?
C12 C11 C9 119.5(17) . . ?
C12 C11 H11 120.3 . . ?
C9 C11 H11 120.3 . . ?
C11 C12 C13 121.4(16) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
N2 C13 C12 120.5(14) . . ?
N2 C13 C14 124.0(15) . . ?
C12 C13 C14 115.5(14) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 C16 123.5(17) . . ?
N3 C15 H15 118.2 . . ?
C16 C15 H15 118.2 . . ?
C15 C16 C17 120.1(17) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C18 C17 C16 118.7(17) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C19 C18 C17 118.5(19) . . ?
C19 C18 C20 120.0(18) . . ?
C17 C18 C20 121.4(18) . . ?
C18 C19 N3 122.9(17) . . ?
C18 C19 H19 118.5 . . ?
N3 C19 H19 118.5 . . ?
N4 C20 C18 112.7(15) . . ?
N4 C20 H20A 109.0 . . ?
C18 C20 H20A 109.0 . . ?
N4 C20 H20B 109.0 . . ?
C18 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
N4 C21 C22 121.4(18) . . ?
N4 C21 C26 119.9(18) . . ?
C22 C21 C26 119(2) . . ?
C23 C22 C21 122(2) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C22 C23 C24 122(2) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
O1 C24 C23 118(2) . . ?
O1 C24 C25 123(2) . . ?
C23 C24 C25 118(2) . . ?
C26 C25 C24 120.1(19) . . ?
C26 C25 C27 120.5(17) . . ?
C24 C25 C27 119.1(19) . . ?
C21 C26 C25 119.3(18) . . ?
C21 C26 C30 121.3(17) . . ?
C25 C26 C30 119.3(17) . . ?
O2 C27 C28 121.4(19) . . ?
O2 C27 C25 119.6(18) . . ?
C28 C27 C25 119.0(18) . . ?
C31 C28 C29 118(2) . . ?
C31 C28 C27 119(2) . . ?
C29 C28 C27 122.8(19) . . ?
C34 C29 C28 120.2(19) . . ?
C34 C29 C30 122.2(19) . . ?
C28 C29 C30 117.6(19) . . ?
O3 C30 C26 122.4(17) . . ?
O3 C30 C29 117.1(19) . . ?
C26 C30 C29 120.4(18) . . ?
C28 C31 C32 119(2) . . ?
C28 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C33 C32 C31 121(2) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 119(2) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
C29 C34 C33 122.3(19) . . ?
C29 C34 H34 118.8 . . ?
C33 C34 H34 118.8 . . ?
O6 C35 Re1 178(2) . . ?
O5 C36 Re1 176.2(17) . . ?
O4 C37 Re1 178.0(18) . . ?
C24 O1 H1 109.5 . . ?
C2 N1 C6 120.8(15) . . ?
C2 N1 Re1 128.9(13) . . ?
C6 N1 Re1 109.3(10) . . ?
C13 N2 C10 119.1(15) . . ?
C13 N2 Re1 126.4(12) . . ?
C10 N2 Re1 114.0(11) . . ?
C15 N3 C19 116.1(14) . . ?
C15 N3 Re1 122.9(13) . . ?
C19 N3 Re1 120.7(11) . . ?
C21 N4 C20 123.8(17) . . ?
C21 N4 H4A 118.1 . . ?
C20 N4 H4A 118.1 . . ?
C36 Re1 C37 88.4(7) . . ?
C36 Re1 C35 87.1(8) . . ?
C37 Re1 C35 85.3(8) . . ?
C36 Re1 N2 99.1(7) . . ?
C37 Re1 N2 101.3(7) . . ?
C35 Re1 N2 171.0(7) . . ?
C36 Re1 N1 99.5(6) . . ?
C37 Re1 N1 171.5(6) . . ?
C35 Re1 N1 98.0(7) . . ?
N2 Re1 N1 74.7(5) . . ?
C36 Re1 N3 177.5(6) . . ?
C37 Re1 N3 89.2(6) . . ?
C35 Re1 N3 93.6(7) . . ?
N2 Re1 N3 80.5(5) . . ?
N1 Re1 N3 82.8(5) . . ?
F3 B1 F1 116(2) . . ?
F3 B1 F2 102(2) . . ?
F1 B1 F2 110(2) . . ?
F3 B1 F4 108(2) . . ?
F1 B1 F4 113.2(19) . . ?
F2 B1 F4 106(2) . . ?
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
C1 C2 1.51(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.32(2) . ?
C2 C3 1.41(3) . ?
C3 C4 1.35(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.41(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.40(2) . ?
C5 C7 1.41(2) . ?
C6 N1 1.38(2) . ?
C6 C10 1.38(2) . ?
C7 C8 1.33(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.39(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.42(2) . ?
C9 C11 1.42(2) . ?
C10 N2 1.355(19) . ?
C11 C12 1.38(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.38(2) . ?
C12 H12 0.9500 . ?
C13 N2 1.353(19) . ?
C13 C14 1.50(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N3 1.30(2) . ?
C15 C16 1.34(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.40(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.35(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.35(2) . ?
C18 C20 1.52(3) . ?
C19 N3 1.42(2) . ?
C19 H19 0.9500 . ?
C20 N4 1.45(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 N4 1.39(2) . ?
C21 C22 1.41(3) . ?
C21 C26 1.41(2) . ?
C22 C23 1.34(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.40(3) . ?
C23 H23 0.9500 . ?
C24 O1 1.33(2) . ?
C24 C25 1.42(3) . ?
C25 C26 1.42(2) . ?
C25 C27 1.45(3) . ?
C26 C30 1.46(3) . ?
C27 O2 1.26(2) . ?
C27 C28 1.44(3) . ?
C28 C31 1.40(3) . ?
C28 C29 1.41(3) . ?
C29 C34 1.35(2) . ?
C29 C30 1.48(2) . ?
C30 O3 1.26(2) . ?
C31 C32 1.40(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.35(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.36(2) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 O6 1.15(2) . ?
C35 Re1 1.95(3) . ?
C36 O5 1.152(19) . ?
C36 Re1 1.88(2) . ?
C37 O4 1.17(2) . ?
C37 Re1 1.90(2) . ?
O1 H1 0.8400 . ?
N1 Re1 2.217(13) . ?
N2 Re1 2.177(15) . ?
N3 Re1 2.230(12) . ?
N4 H4A 0.8800 . ?
B1 F3 1.33(3) . ?
B1 F1 1.34(3) . ?
B1 F2 1.35(2) . ?
B1 F4 1.35(3) . ?
