#------------------------------------------------------------------------------
#$Date: 2016-08-26 16:26:45 +0300 (Fri, 26 Aug 2016) $
#$Revision: 186025 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/91/7119172.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_7119172
loop_
_publ_author_name
'Thirumurugan Prakasam'
'Rana A. Bilbeisi'
'Matteo Lusi'
'John-Carl Olsen'
'Carlos Platas-Iglesias'
'Ali Trabolsi'
_publ_section_title
;
 Post-synthetic modifications of cadmium-based knots and links
;
_journal_name_full               Chem.Commun.
_journal_page_first              7398
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C105 H69 Cd3 F9 N15 O24 Re3'
_chemical_formula_weight         2991.55
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-12-19 deposited with the CCDC.
2016-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   18.6042(6)
_cell_length_b                   18.6042(6)
_cell_length_c                   51.5285(19)
_cell_measurement_reflns_used    500
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      90
_cell_measurement_theta_min      3
_cell_volume                     15445.4(9)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker apex2 duo'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_number            49542
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.420
_diffrn_reflns_theta_min         3.235
_exptl_absorpt_coefficient_mu    12.429
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_description       needle
_exptl_crystal_F_000             8676
_refine_diff_density_max         2.929
_refine_diff_density_min         -1.724
_refine_diff_density_rms         0.153
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.426(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         6716
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0409
_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)+(0.0834P)²+16.6672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1131
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                6371
_reflns_number_total             6716
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc02423h2.cif
_cod_data_source_block           added_by_encifer
_cod_original_cell_volume        15445.4(11)
_cod_database_code               7119172
_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.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'-y, -x, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'-y+2/3, -x+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
'-y+1/3, -x+2/3, z+7/6'
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
Cd1 Cd 0.28529(3) 0.38873(3) 0.41698(2) 0.03762(16) Uani 1 1 d . . . . .
N1 N 0.6843(5) 0.0277(5) 0.39616(18) 0.0415(17) Uani 1 1 d . . . . .
C2 C 0.7464(7) 0.0487(7) 0.3802(3) 0.056(3) Uani 1 1 d . . . . .
H2 H 0.7583 0.0070 0.3747 0.067 Uiso 1 1 calc R U . . .
C3 C 0.7961(7) 0.1296(7) 0.3709(3) 0.056(3) Uani 1 1 d . . . . .
H3 H 0.8400 0.1422 0.3591 0.067 Uiso 1 1 calc R U . . .
C4 C 0.7803(6) 0.1908(7) 0.3792(2) 0.045(2) Uani 1 1 d . . . . .
C5 C 0.7153(6) 0.1698(5) 0.3957(2) 0.0423(19) Uani 1 1 d . . . . .
H5 H 0.7027 0.2108 0.4013 0.051 Uiso 1 1 calc R U . . .
C6 C 0.6671(6) 0.0873(5) 0.40423(19) 0.0386(19) Uani 1 1 d . . . . .
C7 C 0.5985(6) 0.0613(5) 0.42310(18) 0.0369(18) Uani 1 1 d . . . . .
N8 N 0.5658(5) -0.0160(4) 0.43289(16) 0.0359(15) Uani 1 1 d . . . . .
C9 C 0.5059(6) -0.0403(6) 0.4511(2) 0.0407(18) Uani 1 1 d . . . . .
H9 H 0.4854 -0.0930 0.4591 0.049 Uiso 1 1 calc R U . . .
C10 C 0.4731(6) 0.0098(6) 0.4586(2) 0.0422(19) Uani 1 1 d . . . . .
H10 H 0.4295 -0.0098 0.4710 0.051 Uiso 1 1 calc R U . . .
C11 C 0.5044(6) 0.0869(6) 0.4480(2) 0.0407(19) Uani 1 1 d . . . . .
C12 C 0.5686(6) 0.1148(6) 0.4301(2) 0.041(2) Uani 1 1 d . . . . .
H12 H 0.5917 0.1686 0.4227 0.049 Uiso 1 1 calc R U . . .
C13 C 0.4694(6) 0.1416(6) 0.4548(2) 0.044(2) Uani 1 1 d . . . . .
H13 H 0.4996 0.2006 0.4554 0.052 Uiso 1 1 calc R U . . .
O14 O 0.3830(5) 0.0900(5) 0.4602(2) 0.057(2) Uani 1 1 d . . . . .
C15 C 0.3351(7) 0.1274(7) 0.4609(3) 0.052(2) Uani 1 1 d . . . . .
C16 C 0.2500(7) 0.0727(7) 0.4605(3) 0.060(3) Uani 1 1 d . . . . .
H16 H 0.2292 0.0145 0.4602 0.072 Uiso 1 1 calc R U . . .
C17 C 0.1958(8) 0.1027(7) 0.4606(3) 0.059(3) Uani 1 1 d . . . . .
H17 H 0.1377 0.0651 0.4611 0.071 Uiso 1 1 calc R U . . .
C18 C 0.2257(6) 0.1885(6) 0.4599(2) 0.043(2) Uani 1 1 d . . . . .
C19 C 0.3109(6) 0.2405(6) 0.46283(19) 0.0397(18) Uani 1 1 d . . . . .
H19 H 0.3318 0.2982 0.4652 0.048 Uiso 1 1 calc R U . . .
C20 C 0.3666(6) 0.2113(6) 0.46246(19) 0.0389(18) Uani 1 1 d . . . . .
H20 H 0.4247 0.2484 0.4633 0.047 Uiso 1 1 calc R U . . .
C21 C 0.1656(6) 0.2202(7) 0.4589(2) 0.048(2) Uani 1 1 d . . . . .
H21 H 0.1294 0.2154 0.4727 0.058 Uiso 1 1 calc R U . . .
N22 N 0.1708(4) 0.2600(4) 0.43368(16) 0.0357(15) Uani 1 1 d . . . . .
C23 C 0.1079(6) 0.2248(6) 0.4188(2) 0.041(2) Uani 1 1 d . . . . .
H23 H 0.0611 0.1737 0.4239 0.050 Uiso 1 1 calc R U . . .
C24 C 0.1070(6) 0.2621(6) 0.3941(2) 0.0409(19) Uani 1 1 d . . . . .
N25 N 0.1734(4) 0.3357(5) 0.38826(18) 0.0364(17) Uani 1 1 d . . . . .
C26 C 0.1760(6) 0.3779(6) 0.3675(2) 0.0408(19) Uani 1 1 d . . . . .
C27 C 0.1122(7) 0.3460(7) 0.3493(2) 0.047(2) Uani 1 1 d . . . . .
H27 H 0.1159 0.3757 0.3339 0.057 Uiso 1 1 calc R U . . .
C28 C 0.0425(7) 0.2691(7) 0.3545(2) 0.052(3) Uani 1 1 d . . . . .
H28 H -0.0031 0.2464 0.3428 0.063 Uiso 1 1 calc R U . . .
C29 C 0.0401(6) 0.2263(6) 0.3764(2) 0.048(2) Uani 1 1 d . . . . .
H29 H -0.0062 0.1729 0.3797 0.058 Uiso 1 1 calc R U . . .
C30 C 0.2507(6) 0.4599(6) 0.3643(2) 0.0414(19) Uani 1 1 d . . . . .
H30 H 0.2559 0.4934 0.3497 0.050 Uiso 1 1 calc R U . . .
N31 N 0.3077(5) 0.4858(5) 0.38108(19) 0.0443(18) Uani 1 1 d . . . . .
C32 C 0.3769(6) 0.5728(7) 0.3785(3) 0.051(3) Uani 1 1 d . . . . .
H32 H 0.3703 0.6197 0.3756 0.061 Uiso 1 1 calc R U . . .
C33 C 0.4592(6) 0.5758(6) 0.3811(2) 0.044(2) Uani 1 1 d . . . . .
C34 C 0.5156(6) 0.6256(6) 0.4000(2) 0.042(2) Uani 1 1 d . . . . .
H34 H 0.5011 0.6563 0.4115 0.051 Uiso 1 1 calc R U . . .
C35 C 0.5918(6) 0.6312(5) 0.4023(2) 0.043(2) Uani 1 1 d . . . . .
H35 H 0.6292 0.6647 0.4156 0.052 Uiso 1 1 calc R U . . .
C36 C 0.6143(6) 0.5877(6) 0.3853(2) 0.042(2) Uani 1 1 d . . . . .
C37 C 0.5598(6) 0.5373(6) 0.3663(2) 0.0422(19) Uani 1 1 d . . . . .
H37 H 0.5745 0.5071 0.3547 0.051 Uiso 1 1 calc R U . . .
C38 C 0.4810(6) 0.5322(6) 0.3648(2) 0.043(2) Uani 1 1 d . . . . .
H38 H 0.4425 0.4975 0.3520 0.052 Uiso 1 1 calc R U . . .
O39 O 0.6915(4) 0.5986(4) 0.38932(16) 0.0477(16) Uani 1 1 d . . . . .
C40 C 0.7201(7) 0.5586(8) 0.3716(2) 0.053(2) Uani 1 1 d . . . . .
H40 H 0.6896 0.5209 0.3581 0.063 Uiso 1 1 calc R U . . .
O1A O 0.2617(5) 0.4814(5) 0.43884(17) 0.0529(17) Uani 1 1 d . . . . .
C2A C 0.2512(6) 0.4617(6) 0.4612(2) 0.043(2) Uani 1 1 d . . . . .
O3A O 0.2593(5) 0.4097(5) 0.47356(19) 0.062(2) Uani 1 1 d . . . . .
C4A C 0.2258(8) 0.5144(8) 0.4790(2) 0.056(3) Uani 1 1 d . . . . .
F5A F 0.2268(6) 0.5779(5) 0.4665(2) 0.080(2) Uani 1 1 d . . . . .
F6A F 0.1483(6) 0.4668(7) 0.4881(2) 0.094(3) Uani 1 1 d . . . . .
F7A F 0.2763(6) 0.5462(7) 0.49913(19) 0.080(3) Uani 1 1 d . . . . .
Re1B Re 0.0000 0.0000 0.40001(2) 0.0519(2) Uani 1 3 d S T P . .
O2B O 0.0000 0.0000 0.4342(5) 0.068(5) Uani 1 3 d S T P . .
O3B O 0.0958(5) 0.0774(6) 0.3892(2) 0.070(2) Uani 1 1 d . . . . .
Re1C Re 0.0000 0.0000 0.51282(2) 0.0499(2) Uani 1 3 d S T P . .
O2C O 0.0000 0.0000 0.5487(4) 0.115(10) Uani 1 3 d S T P . .
O3C O 0.0390(7) 0.0984(8) 0.5026(2) 0.081(3) Uani 1 1 d . . . . .
Re1D Re 0.0000 0.0000 0.63791(2) 0.03799(18) Uani 1 3 d S T P . .
O2D O -0.0045(4) 0.0844(4) 0.64901(17) 0.0503(16) Uani 1 1 d . . . . .
O3D O 0.0000 0.0000 0.6047(4) 0.065(4) Uani 1 3 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 '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
O1A Cd1 N8 97.0(3) . 3_665
O1A Cd1 N25 99.5(3) . .
N8 Cd1 N25 159.9(3) 3_665 .
O1A Cd1 N1 166.4(3) . 3_665
N8 Cd1 N1 70.3(3) 3_665 3_665
N25 Cd1 N1 92.1(3) . 3_665
O1A Cd1 N22 99.5(3) . .
N8 Cd1 N22 118.8(3) 3_665 .
N25 Cd1 N22 69.6(3) . .
N1 Cd1 N22 91.2(3) 3_665 .
O1A Cd1 N31 81.0(3) . .
N8 Cd1 N31 103.8(3) 3_665 .
N25 Cd1 N31 67.8(3) . .
N1 Cd1 N31 97.0(3) 3_665 .
N22 Cd1 N31 136.9(3) . .
C2 N1 C6 118.7(9) . .
C2 N1 Cd1 123.8(7) . 2_655
C6 N1 Cd1 116.8(6) . 2_655
N1 C2 C3 123.1(11) . .
N1 C2 H2 118.5 . .
C3 C2 H2 118.5 . .
C4 C3 C2 118.9(11) . .
C4 C3 H3 120.5 . .
C2 C3 H3 120.5 . .
C5 C4 C3 118.7(9) . .
C5 C4 C40 121.4(10) . 3_665
C3 C4 C40 119.7(10) . 3_665
C4 C5 C6 119.8(9) . .
C4 C5 H5 120.1 . .
C6 C5 H5 120.1 . .
N1 C6 C5 120.7(9) . .
N1 C6 C7 116.6(8) . .
C5 C6 C7 122.6(8) . .
N8 C7 C12 122.0(9) . .
N8 C7 C6 116.8(8) . .
C12 C7 C6 121.1(8) . .
C7 N8 C9 118.2(8) . .
C7 N8 Cd1 119.1(6) . 2_655
C9 N8 Cd1 122.7(6) . 2_655
N8 C9 C10 122.1(9) . .
N8 C9 H9 118.9 . .
C10 C9 H9 118.9 . .
C11 C10 C9 119.5(10) . .
C11 C10 H10 120.3 . .
C9 C10 H10 120.3 . .
C10 C11 C12 119.5(9) . .
C10 C11 C13 121.4(9) . .
C12 C11 C13 119.1(9) . .
C11 C12 C7 118.5(9) . .
C11 C12 H12 120.8 . .
C7 C12 H12 120.8 . .
O14 C13 C11 108.3(8) . .
O14 C13 H13 125.8 . .
C11 C13 H13 125.8 . .
C15 O14 C13 117.4(8) . .
C20 C15 O14 124.1(10) . .
C20 C15 C16 121.2(10) . .
O14 C15 C16 114.7(10) . .
C17 C16 C15 120.0(11) . .
C17 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
C16 C17 C18 120.5(11) . .
C16 C17 H17 119.7 . .
C18 C17 H17 119.7 . .
C19 C18 C17 116.9(9) . .
C19 C18 C21 122.9(9) . .
C17 C18 C21 119.8(9) . .
C20 C19 C18 122.7(9) . .
C20 C19 H19 118.7 . .
C18 C19 H19 118.7 . .
C15 C20 C19 117.9(9) . .
C15 C20 H20 121.0 . .
C19 C20 H20 121.0 . .
N22 C21 C18 110.5(8) . .
N22 C21 H21 124.7 . .
C18 C21 H21 124.7 . .
C23 N22 C21 117.4(8) . .
C23 N22 Cd1 114.9(7) . .
C21 N22 Cd1 127.6(6) . .
N22 C23 C24 120.6(9) . .
N22 C23 H23 119.7 . .
C24 C23 H23 119.7 . .
N25 C24 C29 118.9(10) . .
N25 C24 C23 117.2(9) . .
C29 C24 C23 123.9(9) . .
C26 N25 C24 122.0(9) . .
C26 N25 Cd1 120.4(7) . .
C24 N25 Cd1 117.5(7) . .
N25 C26 C27 121.8(9) . .
N25 C26 C30 116.2(9) . .
C27 C26 C30 121.9(9) . .
C26 C27 C28 117.7(10) . .
C26 C27 H27 121.1 . .
C28 C27 H27 121.1 . .
C29 C28 C27 119.8(9) . .
C29 C28 H28 120.1 . .
C27 C28 H28 120.1 . .
C28 C29 C24 119.6(10) . .
C28 C29 H29 120.2 . .
C24 C29 H29 120.2 . .
N31 C30 C26 119.9(9) . .
N31 C30 H30 120.1 . .
C26 C30 H30 120.1 . .
C30 N31 C32 117.3(8) . .
C30 N31 Cd1 115.5(6) . .
C32 N31 Cd1 126.9(7) . .
N31 C32 C33 110.0(8) . .
N31 C32 H32 125.0 . .
C33 C32 H32 125.0 . .
C38 C33 C34 118.6(9) . .
C38 C33 C32 121.5(11) . .
C34 C33 C32 119.9(10) . .
C35 C34 C33 121.0(9) . .
C35 C34 H34 119.5 . .
C33 C34 H34 119.5 . .
C34 C35 C36 120.0(10) . .
C34 C35 H35 120.0 . .
C36 C35 H35 120.0 . .
O39 C36 C37 124.8(9) . .
O39 C36 C35 114.7(9) . .
C37 C36 C35 120.5(9) . .
C36 C37 C38 117.9(9) . .
C36 C37 H37 121.1 . .
C38 C37 H37 121.1 . .
C33 C38 C37 121.9(10) . .
C33 C38 H38 119.0 . .
C37 C38 H38 119.0 . .
C36 O39 C40 117.4(8) . .
O39 C40 C4 105.0(8) . 2_655
O39 C40 H40 127.5 . .
C4 C40 H40 127.5 2_655 .
C2A O1A Cd1 107.9(7) . .
O1A C2A O3A 132.6(11) . .
O1A C2A C4A 115.1(9) . .
O3A C2A C4A 112.2(10) . .
F7A C4A F5A 106.9(11) . .
F7A C4A F6A 108.1(11) . .
F5A C4A F6A 106.7(10) . .
F7A C4A C2A 111.5(9) . .
F5A C4A C2A 113.0(10) . .
F6A C4A C2A 110.4(10) . .
O3B Re1B O3B 110.1(4) 3 2
O3B Re1B O3B 110.1(4) 3 .
O3B Re1B O3B 110.1(4) 2 .
O3B Re1B O2B 108.8(4) 3 .
O3B Re1B O2B 108.8(4) 2 .
O3B Re1B O2B 108.8(4) . .
O3C Re1C O3C 110.7(4) 3 2
O3C Re1C O3C 110.7(4) 3 .
O3C Re1C O3C 110.7(4) 2 .
O3C Re1C O2C 108.3(4) 3 .
O3C Re1C O2C 108.2(4) 2 .
O3C Re1C O2C 108.3(4) . .
O3D Re1D O2D 109.5(3) . 3
O3D Re1D O2D 109.5(3) . 2
O2D Re1D O2D 109.4(3) 3 2
O3D Re1D O2D 109.5(3) . .
O2D Re1D O2D 109.4(3) 3 .
O2D Re1D O2D 109.4(3) 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1A 2.278(8) .
Cd1 N8 2.326(7) 3_665
Cd1 N25 2.333(8) .
Cd1 N1 2.374(8) 3_665
Cd1 N22 2.432(7) .
Cd1 N31 2.470(8) .
N1 C2 1.307(14) .
N1 C6 1.365(12) .
N1 Cd1 2.374(8) 2_655
C2 C3 1.400(16) .
C2 H2 0.9500 .
C3 C4 1.376(17) .
C3 H3 0.9500 .
C4 C5 1.365(16) .
C4 C40 1.510(14) 3_665
C5 C6 1.406(13) .
C5 H5 0.9500 .
C6 C7 1.479(14) .
C7 N8 1.348(11) .
C7 C12 1.409(13) .
N8 C9 1.352(13) .
N8 Cd1 2.326(7) 2_655
C9 C10 1.398(14) .
C9 H9 0.9500 .
C10 C11 1.364(14) .
C10 H10 0.9500 .
C11 C12 1.391(16) .
C11 C13 1.497(12) .
C12 H12 0.9500 .
C13 O14 1.429(12) .
C13 H13 0.9500 .
O14 C15 1.377(12) .
C15 C20 1.368(15) .
C15 C16 1.389(16) .
C16 C17 1.375(16) .
C16 H16 0.9500 .
C17 C18 1.404(14) .
C17 H17 0.9500 .
C18 C19 1.391(14) .
C18 C21 1.503(12) .
C19 C20 1.390(13) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 N22 1.476(13) .
C21 H21 0.9500 .
N22 C23 1.272(13) .
C23 C24 1.457(16) .
C23 H23 0.9500 .
C24 N25 1.342(13) .
C24 C29 1.411(13) .
N25 C26 1.313(14) .
C26 C27 1.392(15) .
C26 C30 1.472(14) .
C27 C28 1.394(16) .
C27 H27 0.9500 .
C28 C29 1.370(17) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C30 N31 1.261(14) .
C30 H30 0.9500 .
N31 C32 1.487(12) .
C32 C33 1.510(13) .
C32 H32 0.9500 .
C33 C38 1.363(16) .
C33 C34 1.393(16) .
C34 C35 1.375(14) .
C34 H34 0.9500 .
C35 C36 1.394(14) .
C35 H35 0.9500 .
C36 O39 1.362(12) .
C36 C37 1.382(15) .
C37 C38 1.424(14) .
C37 H37 0.9500 .
C38 H38 0.9500 .
O39 C40 1.437(12) .
C40 C4 1.510(14) 2_655
C40 H40 0.9500 .
O1A C2A 1.194(14) .
C2A O3A 1.228(13) .
C2A C4A 1.581(16) .
C4A F7A 1.322(15) .
C4A F5A 1.337(14) .
C4A F6A 1.342(15) .
Re1B O3B 1.731(9) 3
Re1B O3B 1.731(9) 2
Re1B O3B 1.731(9) .
Re1B O2B 1.76(2) .
Re1C O3C 1.681(13) 3
Re1C O3C 1.681(13) 2
Re1C O3C 1.681(13) .
Re1C O2C 1.848(19) .
Re1D O3D 1.71(2) .
Re1D O2D 1.713(7) 3
Re1D O2D 1.713(7) 2
Re1D O2D 1.713(7) .
