#------------------------------------------------------------------------------
#$Date: 2019-11-24 12:53:08 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237947 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/00/4350024.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_4350024
loop_
_publ_author_name
'Litvinova, Yulia M.'
'Gayfulin, Yakov M.'
'van Leusen, Jan'
'Samsonenko, Denis G.'
'Lazarenko, Vladimir A.'
'Zubavichus, Yan V.'
'Kögerler, Paul'
'Mironov, Yuri V.'
_publ_section_title
;
 Metal--organic frameworks based on polynuclear lanthanide complexes and
 octahedral rhenium clusters
;
_journal_issue                   6
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1518
_journal_paper_doi               10.1039/C9QI00339H
_journal_volume                  6
_journal_year                    2019
_chemical_formula_sum            'C30 H42 Er4 N10 O23 Re6 S8'
_chemical_formula_weight         2953.45
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-03-20 deposited with the CCDC.	2019-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.270(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.459(4)
_cell_length_b                   12.321(2)
_cell_length_c                   23.420(3)
_cell_measurement_reflns_used    3380
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      3.20
_cell_volume                     6079.4(17)
_computing_cell_refinement       'iMosflm (Battye et al., 2011)'
_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_data_reduction        'iMosflm (Battye et al., 2011)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rayonix SX-165 CCD'
_diffrn_measurement_method       'φ scan'
_diffrn_radiation_monochromator  'Double Crystal Monochromator'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80246
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_av_unetI/netI     0.0882
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            39521
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        29.000
_diffrn_reflns_theta_max         29.692
_diffrn_reflns_theta_min         3.263
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    24.228
_exptl_absorpt_correction_T_max  0.310
_exptl_absorpt_correction_T_min  0.260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scala (Evans, 2006)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.227
_exptl_crystal_description       plate
_exptl_crystal_F_000             5304
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.308
_refine_diff_density_min         -2.838
_refine_diff_density_rms         0.388
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         11944
_refine_ls_number_restraints     174
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+94.9500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1098
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11255
_reflns_number_total             11944
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9qi00339h2.cif
_cod_data_source_block           lit83er
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4350024
_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.
;
_shelx_estimated_absorpt_t_min   0.196
_shelx_estimated_absorpt_t_max   0.377
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
Re1 Re 0.30236(2) 1.09198(3) 0.57220(2) 0.00492(9) Uani 1 1 d . . .
Re2 Re 0.32452(2) 1.29872(3) 0.58733(2) 0.00462(9) Uani 1 1 d . . .
Re3 Re 0.22812(2) 1.33870(3) 0.48919(2) 0.00393(9) Uani 1 1 d . . .
Re4 Re 0.20564(2) 1.13084(3) 0.47384(2) 0.00402(9) Uani 1 1 d . . .
Re5 Re 0.31756(2) 1.20783(3) 0.48500(2) 0.00418(9) Uani 1 1 d . . .
Re6 Re 0.21280(2) 1.22345(3) 0.57586(2) 0.00469(9) Uani 1 1 d . . .
S1 S 0.40261(10) 1.17152(19) 0.57923(10) 0.0083(4) Uani 1 1 d . . .
S2 S 0.33380(10) 1.39946(18) 0.50322(10) 0.0077(4) Uani 1 1 d . . .
S3 S 0.22414(10) 1.24411(18) 0.39791(10) 0.0068(4) Uani 1 1 d . . .
S4 S 0.29303(10) 1.01647(18) 0.47457(10) 0.0076(4) Uani 1 1 d . . .
S5 S 0.30524(10) 1.18704(19) 0.66311(10) 0.0088(4) Uani 1 1 d . . .
S6 S 0.23775(10) 1.41398(18) 0.58645(11) 0.0088(4) Uani 1 1 d . . .
S7 S 0.12781(10) 1.25941(18) 0.48167(10) 0.0075(4) Uani 1 1 d . . .
S8 S 0.19582(10) 1.03119(18) 0.55837(10) 0.0084(4) Uani 1 1 d . . .
C1 C 0.3488(4) 0.9557(8) 0.6244(4) 0.0110(19) Uani 1 1 d . . .
N1 N 0.3753(4) 0.8864(7) 0.6577(4) 0.0108(16) Uani 1 1 d . . .
C2 C 0.3934(4) 1.3968(8) 0.6517(4) 0.0101(18) Uani 1 1 d . . .
N2 N 0.4304(4) 1.4494(7) 0.6865(4) 0.0124(17) Uani 1 1 d . . .
C3 C 0.1869(4) 1.4861(8) 0.4468(5) 0.0131(19) Uani 1 1 d . . .
N3 N 0.1643(4) 1.5679(7) 0.4266(4) 0.0158(18) Uani 1 1 d . . .
C4 C 0.1327(4) 1.0354(7) 0.4086(4) 0.0074(17) Uani 1 1 d . U .
N4 N 0.0909(4) 0.9945(7) 0.3738(4) 0.0103(16) Uani 1 1 d . U .
C5 C 0.3790(4) 1.2134(8) 0.4336(4) 0.0093(17) Uani 1 1 d . U .
N5 N 0.4138(4) 1.2246(7) 0.4066(4) 0.0127(16) Uani 1 1 d . U .
C6 C 0.1512(4) 1.2411(8) 0.6266(4) 0.0101(17) Uani 1 1 d . U .
N6 N 0.1165(4) 1.2587(7) 0.6521(4) 0.0164(17) Uani 1 1 d . U .
Er1 Er 0.41531(2) 0.79622(3) 0.75599(2) 0.00625(10) Uani 1 1 d . . .
Er2 Er 0.50717(2) 0.54416(3) 0.77494(2) 0.00432(9) Uani 1 1 d . . .
Er3 Er 0.53580(2) 0.75293(3) 0.67521(2) 0.00576(9) Uani 1 1 d . . .
Er4 Er 0.59071(2) 0.80485(3) 0.84593(2) 0.00667(10) Uani 1 1 d . . .
O1 O 0.4559(3) 0.6734(5) 0.7011(3) 0.0063(12) Uani 1 1 d . U .
H1 H 0.421978 0.641022 0.665320 0.008 Uiso 1 1 calc R U .
O2 O 0.4975(3) 0.7046(5) 0.8266(3) 0.0049(12) Uani 1 1 d . U .
H2 H 0.488478 0.688758 0.864697 0.006 Uiso 1 1 calc R U .
O3 O 0.5124(3) 0.8560(5) 0.7487(3) 0.0066(12) Uani 1 1 d . U .
H3 H 0.512491 0.935739 0.740800 0.008 Uiso 1 1 calc R U .
O4 O 0.5821(3) 0.6740(5) 0.7733(3) 0.0064(12) Uani 1 1 d . U .
H4 H 0.624133 0.640165 0.778497 0.008 Uiso 1 1 calc R U .
O1M O 0.4533(4) 0.7244(7) 0.5825(4) 0.0226(17) Uani 1 1 d . U .
O2M O 0.5092(4) 0.9349(7) 0.6363(4) 0.0230(17) Uani 1 1 d . . .
O3M O 0.6889(3) 0.7132(6) 0.8916(4) 0.0194(16) Uani 1 1 d . . .
O4M O 0.5897(4) 0.7438(8) 0.9415(4) 0.030(2) Uani 1 1 d . . .
O1A O 0.0866(3) 1.0270(6) 0.7035(3) 0.0163(15) Uani 1 1 d . . .
O2A O 0.1506(3) 1.1507(6) 0.7659(4) 0.0176(15) Uani 1 1 d . . .
C1A C 0.1404(5) 1.0636(8) 0.7344(5) 0.016(2) Uani 1 1 d . . .
C2A C 0.1979(5) 0.9996(8) 0.7369(5) 0.015(2) Uani 1 1 d . U .
C3A C 0.1965(5) 0.9193(9) 0.6960(5) 0.019(2) Uani 1 1 d . . .
H3A H 0.158221 0.901191 0.664058 0.023 Uiso 1 1 calc R U .
C4A C 0.2530(5) 0.8647(10) 0.7026(6) 0.023(2) Uani 1 1 d . . .
H4A H 0.251519 0.807654 0.674817 0.028 Uiso 1 1 calc R U .
C5A C 0.2552(5) 1.0259(9) 0.7827(5) 0.019(2) Uani 1 1 d . . .
H5A H 0.257243 1.082768 0.810740 0.023 Uiso 1 1 calc R U .
C6A C 0.3091(5) 0.9666(8) 0.7862(5) 0.017(2) Uani 1 1 d . . .
H6A H 0.347805 0.981581 0.818356 0.021 Uiso 1 1 calc R U .
N1A N 0.3084(4) 0.8867(7) 0.7446(4) 0.0146(17) Uani 1 1 d . . .
O1B O 0.4377(3) 0.9573(5) 0.8061(3) 0.0139(14) Uani 1 1 d . U .
O2B O 0.5397(3) 0.9528(6) 0.8657(3) 0.0187(16) Uani 1 1 d . . .
C1B C 0.4910(5) 1.0020(8) 0.8332(5) 0.016(2) Uani 1 1 d . . .
C2B C 0.4961(5) 1.1209(8) 0.8234(5) 0.016(2) Uani 1 1 d . U .
C3B C 0.4414(5) 1.1842(10) 0.8041(5) 0.021(2) Uani 1 1 d . . .
H3B H 0.401135 1.152962 0.798617 0.025 Uiso 1 1 calc R U .
C4B C 0.4468(5) 1.2946(9) 0.7931(6) 0.023(2) Uani 1 1 d . U .
H4B H 0.409485 1.337784 0.780122 0.027 Uiso 1 1 calc R U .
C5B C 0.5541(5) 1.1681(8) 0.8281(5) 0.017(2) Uani 1 1 d . . .
H5B H 0.592262 1.127028 0.840037 0.021 Uiso 1 1 calc R U .
C6B C 0.5535(5) 1.2789(9) 0.8146(5) 0.017(2) Uani 1 1 d . . .
H6B H 0.592362 1.311302 0.815988 0.021 Uiso 1 1 calc R U .
N1B N 0.5024(4) 1.3418(7) 0.8000(4) 0.0141(17) Uani 1 1 d . . .
O1C O 0.5676(3) 0.4571(5) 0.7278(3) 0.0112(13) Uani 1 1 d . . .
O2C O 0.5614(3) 0.5773(6) 0.6547(3) 0.0157(15) Uani 1 1 d . . .
C1C C 0.5795(4) 0.4899(9) 0.6815(4) 0.013(2) Uani 1 1 d . . .
C2C C 0.6189(5) 0.4145(8) 0.6587(5) 0.0168(17) Uani 1 1 d . U .
C3C C 0.6322(5) 0.3079(9) 0.6808(5) 0.0195(15) Uani 1 1 d . U .
H3C H 0.614462 0.279791 0.709138 0.023 Uiso 1 1 calc R U .
C4C C 0.6718(5) 0.2449(9) 0.6603(5) 0.0213(17) Uani 1 1 d . U .
H4C H 0.680256 0.172495 0.674813 0.026 Uiso 1 1 calc R U .
C5C C 0.6431(5) 0.4505(9) 0.6156(5) 0.018(2) Uani 1 1 d . . .
H5C H 0.632793 0.520505 0.597874 0.021 Uiso 1 1 calc R U .
C6C C 0.6841(5) 0.3800(9) 0.5983(6) 0.022(2) Uani 1 1 d . . .
H6C H 0.701799 0.404837 0.569228 0.027 Uiso 1 1 calc R U .
N1C N 0.6985(4) 0.2810(8) 0.6211(4) 0.0191(19) Uani 1 1 d . . .
O1D O 0.6317(3) 0.8367(6) 0.7122(3) 0.0117(14) Uani 1 1 d . . .
O2D O 0.6474(3) 0.9101(6) 0.8034(3) 0.0177(15) Uani 1 1 d . U .
C1D C 0.6574(4) 0.9033(8) 0.7555(4) 0.0090(18) Uani 1 1 d . . .
C2D C 0.7080(4) 0.9744(8) 0.7464(5) 0.0108(19) Uani 1 1 d . . .
C3D C 0.7305(4) 0.9540(8) 0.6990(5) 0.0127(15) Uani 1 1 d . U .
H3D H 0.713829 0.896324 0.671063 0.015 Uiso 1 1 calc R U .
C4D C 0.7789(4) 1.0221(8) 0.6940(5) 0.0134(13) Uani 1 1 d . U .
H4D H 0.794890 1.009211 0.662006 0.016 Uiso 1 1 calc R U .
C5D C 0.7336(5) 1.0581(9) 0.7860(5) 0.017(2) Uani 1 1 d . . .
H5D H 0.719033 1.071873 0.818857 0.020 Uiso 1 1 calc R U .
C6D C 0.7809(5) 1.1227(8) 0.7779(5) 0.017(2) Uani 1 1 d . U .
H6D H 0.798012 1.181386 0.804838 0.021 Uiso 1 1 calc R U .
N1D N 0.8027(4) 1.1023(7) 0.7317(4) 0.0150(14) Uani 1 1 d . U .
O1W O 0.3407(4) 0.6426(7) 0.5824(4) 0.0273(18) Uani 1 1 d . . .
O2W O 0.7341(5) 0.7285(8) 1.0305(5) 0.045(3) Uani 0.97 1 d . . P
O3W O 0.4835(5) 0.6057(9) 0.9404(5) 0.046(3) Uani 1 1 d . . .
O4W O 0.4735(6) 1.3724(12) 0.9358(5) 0.038(3) Uani 0.75 1 d . . P
O5W O 0.4690(7) 0.7423(13) 0.4724(6) 0.046(4) Uani 0.7 1 d . U P
O6W O 0.5625(10) 0.965(2) 1.0019(10) 0.050(5) Uani 0.5 1 d . U P
O7W O 0.4887(9) 0.4721(19) 0.5394(9) 0.042(5) Uani 0.5 1 d . U P
O8W O 0.6302(12) 0.792(2) 1.0707(13) 0.045(6) Uani 0.4 1 d . U P
O9W O 0.528(2) 1.008(3) 0.5337(19) 0.045(6) Uani 0.25 1 d . U P
O10W O 0.5738(10) 1.0514(17) 0.5754(10) 0.045(5) Uani 0.5 1 d . U P
O11W O 0.492(2) 0.398(4) 0.557(2) 0.046(10) Uani 0.25 1 d . U P
O12W O 0.564(3) 0.997(5) 1.042(3) 0.048(14) Uani 0.18 1 d . U P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0050 0.0020 '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 0.0090 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0150 0.0080 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1500 0.1580 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.3190 6.2460 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.6850 8.6400 '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
Re2 Re1 Re4 90.118(15) . .
Re2 Re1 Re5 59.946(15) . .
Re2 Re1 Re6 59.965(16) . .
Re4 Re1 Re5 60.166(16) . .
Re4 Re1 Re6 59.894(15) . .
Re6 Re1 Re5 89.855(17) . .
S1 Re1 Re2 57.38(5) . .
S1 Re1 Re4 117.33(6) . .
S1 Re1 Re5 57.19(5) . .
S1 Re1 Re6 117.30(6) . .
S1 Re1 S4 89.65(8) . .
S1 Re1 S5 90.21(8) . .
S1 Re1 S8 173.16(8) . .
S4 Re1 Re2 117.25(5) . .
S4 Re1 Re4 57.32(5) . .
S4 Re1 Re5 57.34(5) . .
S4 Re1 Re6 117.17(5) . .
S4 Re1 S5 172.95(8) . .
S4 Re1 S8 89.80(8) . .
S5 Re1 Re2 57.16(5) . .
S5 Re1 Re4 116.78(6) . .
S5 Re1 Re5 117.05(6) . .
S5 Re1 Re6 56.91(6) . .
S5 Re1 S8 89.50(8) . .
S8 Re1 Re2 117.13(6) . .
S8 Re1 Re4 57.01(5) . .
S8 Re1 Re5 117.13(6) . .
S8 Re1 Re6 57.20(6) . .
C1 Re1 Re2 131.6(3) . .
C1 Re1 Re4 138.3(3) . .
C1 Re1 Re5 135.4(2) . .
C1 Re1 Re6 134.6(2) . .
C1 Re1 S1 91.2(2) . .
C1 Re1 S4 96.0(3) . .
C1 Re1 S5 91.0(3) . .
C1 Re1 S8 95.6(2) . .
Re1 Re2 Re3 90.212(16) . .
Re1 Re2 Re5 60.276(13) . .
Re1 Re2 Re6 60.227(13) . .
Re5 Re2 Re3 60.086(16) . .
Re6 Re2 Re3 59.882(15) . .
Re6 Re2 Re5 90.196(17) . .
S1 Re2 Re1 57.39(5) . .
S1 Re2 Re3 117.36(6) . .
S1 Re2 Re5 57.32(5) . .
S1 Re2 Re6 117.57(6) . .
S2 Re2 Re1 117.58(6) . .
S2 Re2 Re3 57.22(5) . .
S2 Re2 Re5 57.34(6) . .
S2 Re2 Re6 117.08(5) . .
S2 Re2 S1 89.96(8) . .
S2 Re2 S5 173.40(8) . .
S2 Re2 S6 89.32(8) . .
S5 Re2 Re1 57.54(6) . .
S5 Re2 Re3 116.98(6) . .
S5 Re2 Re5 117.76(6) . .
S5 Re2 Re6 57.12(5) . .
S5 Re2 S1 90.46(8) . .
S5 Re2 S6 89.52(8) . .
S6 Re2 Re1 117.49(6) . .
S6 Re2 Re3 57.10(6) . .
S6 Re2 Re5 117.16(6) . .
S6 Re2 Re6 57.30(5) . .
S6 Re2 S1 173.46(8) . .
C2 Re2 Re1 135.5(3) . .
C2 Re2 Re3 134.3(3) . .
C2 Re2 Re5 134.1(2) . .
C2 Re2 Re6 135.7(2) . .
C2 Re2 S1 93.1(3) . .
C2 Re2 S2 92.3(3) . .
C2 Re2 S5 94.3(3) . .
C2 Re2 S6 93.4(3) . .
Re2 Re3 Re4 89.881(15) . .
Re2 Re3 Re5 59.948(15) . .
Re5 Re3 Re4 60.154(15) . .
Re6 Re3 Re2 60.044(16) . .
Re6 Re3 Re4 59.959(14) . .
Re6 Re3 Re5 90.209(17) . .
S2 Re3 Re2 57.13(5) . .
S2 Re3 Re4 117.37(6) . .
S2 Re3 Re5 57.26(6) . .
S2 Re3 Re6 117.14(6) . .
S2 Re3 S3 90.19(7) . .
S2 Re3 S7 173.37(8) . .
S3 Re3 Re2 117.14(5) . .
S3 Re3 Re4 57.14(5) . .
S3 Re3 Re5 57.25(5) . .
S3 Re3 Re6 117.07(6) . .
S6 Re3 Re2 57.35(5) . .
S6 Re3 Re4 117.35(6) . .
S6 Re3 Re5 117.27(6) . .
S6 Re3 Re6 57.44(6) . .
S6 Re3 S2 89.42(8) . .
S6 Re3 S3 173.26(8) . .
S6 Re3 S7 90.03(8) . .
S7 Re3 Re2 117.36(6) . .
S7 Re3 Re4 57.32(5) . .
S7 Re3 Re5 117.44(6) . .
S7 Re3 Re6 57.36(6) . .
S7 Re3 S3 89.59(8) . .
C3 Re3 Re2 132.1(3) . .
C3 Re3 Re4 138.0(3) . .
C3 Re3 Re5 136.9(3) . .
C3 Re3 Re6 132.8(3) . .
C3 Re3 S2 92.7(3) . .
C3 Re3 S3 97.1(3) . .
C3 Re3 S6 89.7(3) . .
C3 Re3 S7 93.9(3) . .
Re1 Re4 Re3 89.789(15) . .
Re1 Re4 Re5 59.992(16) . .
Re3 Re4 Re5 59.791(13) . .
Re6 Re4 Re1 60.088(15) . .
Re6 Re4 Re3 59.732(13) . .
Re6 Re4 Re5 89.867(16) . .
S3 Re4 Re1 117.08(5) . .
S3 Re4 Re3 57.21(5) . .
S3 Re4 Re5 57.13(5) . .
S3 Re4 Re6 116.91(6) . .
S3 Re4 S4 89.75(7) . .
S3 Re4 S7 89.46(7) . .
S4 Re4 Re1 57.26(5) . .
S4 Re4 Re3 117.01(5) . .
S4 Re4 Re5 57.26(5) . .
S4 Re4 Re6 117.30(6) . .
S4 Re4 S7 172.99(8) . .
S7 Re4 Re1 117.23(6) . .
S7 Re4 Re3 57.05(5) . .
S7 Re4 Re5 116.82(5) . .
S7 Re4 Re6 57.19(6) . .
S8 Re4 Re1 57.60(5) . .
S8 Re4 Re3 117.14(6) . .
S8 Re4 Re5 117.55(5) . .
S8 Re4 Re6 57.44(6) . .
S8 Re4 S3 173.28(8) . .
S8 Re4 S4 90.14(8) . .
S8 Re4 S7 89.84(8) . .
C4 Re4 Re1 136.2(2) . .
C4 Re4 Re3 134.0(2) . .
C4 Re4 Re5 137.4(2) . .
C4 Re4 Re6 132.7(2) . .
C4 Re4 S3 94.3(2) . .
C4 Re4 S4 95.9(2) . .
C4 Re4 S7 91.1(2) . .
C4 Re4 S8 92.4(2) . .
Re1 Re5 Re4 59.842(14) . .
Re2 Re5 Re1 59.777(17) . .
Re2 Re5 Re3 59.966(15) . .
Re2 Re5 Re4 89.834(16) . .
Re3 Re5 Re1 89.854(17) . .
Re3 Re5 Re4 60.054(17) . .
S1 Re5 Re1 57.20(5) . .
S1 Re5 Re2 57.32(5) . .
S1 Re5 Re3 117.25(6) . .
S1 Re5 Re4 117.02(5) . .
S1 Re5 S4 89.55(8) . .
S2 Re5 Re1 116.82(5) . .
S2 Re5 Re2 57.09(5) . .
S2 Re5 Re3 57.10(5) . .
S2 Re5 Re4 117.10(5) . .
S2 Re5 S1 89.79(8) . .
S2 Re5 S3 90.12(8) . .
S2 Re5 S4 172.81(7) . .
S3 Re5 Re1 116.92(5) . .
S3 Re5 Re2 117.21(5) . .
S3 Re5 Re3 57.30(5) . .
S3 Re5 Re4 57.12(5) . .
S3 Re5 S1 173.06(7) . .
S3 Re5 S4 89.67(8) . .
S4 Re5 Re1 57.17(5) . .
S4 Re5 Re2 116.91(5) . .
S4 Re5 Re3 117.17(5) . .
S4 Re5 Re4 57.15(5) . .
C5 Re5 Re1 138.5(3) . .
C5 Re5 Re2 131.7(3) . .
C5 Re5 Re3 131.5(3) . .
C5 Re5 Re4 138.3(2) . .
C5 Re5 S1 93.5(2) . .
C5 Re5 S2 88.9(3) . .
C5 Re5 S3 93.5(2) . .
C5 Re5 S4 98.3(3) . .
Re2 Re6 Re1 59.809(17) . .
Re2 Re6 Re4 90.100(16) . .
Re3 Re6 Re1 90.081(17) . .
Re3 Re6 Re2 60.074(14) . .
Re3 Re6 Re4 60.309(17) . .
Re4 Re6 Re1 60.018(14) . .
S5 Re6 Re1 57.43(6) . .
S5 Re6 Re2 57.25(5) . .
S5 Re6 Re3 117.30(6) . .
S5 Re6 Re4 117.42(6) . .
S5 Re6 S6 89.59(8) . .
S5 Re6 S7 173.55(7) . .
S5 Re6 S8 90.01(8) . .
S6 Re6 Re1 117.05(5) . .
S6 Re6 Re2 57.28(5) . .
S6 Re6 Re3 57.16(6) . .
S6 Re6 Re4 117.43(6) . .
S6 Re6 S8 173.33(7) . .
S7 Re6 Re1 117.41(5) . .
S7 Re6 Re2 117.37(5) . .
S7 Re6 Re3 57.34(5) . .
S7 Re6 Re4 57.44(5) . .
S7 Re6 S6 89.85(8) . .
S7 Re6 S8 89.81(8) . .
S8 Re6 Re1 57.49(5) . .
S8 Re6 Re2 117.26(5) . .
S8 Re6 Re3 117.42(5) . .
S8 Re6 Re4 57.14(5) . .
C6 Re6 Re1 137.9(3) . .
C6 Re6 Re2 134.3(3) . .
C6 Re6 Re3 132.1(3) . .
C6 Re6 Re4 135.5(3) . .
C6 Re6 S5 94.7(3) . .
C6 Re6 S6 90.9(3) . .
C6 Re6 S7 91.7(3) . .
C6 Re6 S8 95.8(3) . .
Re2 S1 Re1 65.23(6) . .
Re5 S1 Re1 65.60(6) . .
Re5 S1 Re2 65.36(6) . .
Re2 S2 Re3 65.65(6) . .
Re2 S2 Re5 65.57(6) . .
Re3 S2 Re5 65.63(6) . .
Re4 S3 Re3 65.65(6) . .
Re4 S3 Re5 65.75(6) . .
Re5 S3 Re3 65.45(6) . .
Re1 S4 Re4 65.42(6) . .
Re1 S4 Re5 65.49(6) . .
Re4 S4 Re5 65.59(6) . .
Re2 S5 Re1 65.30(6) . .
Re6 S5 Re1 65.66(6) . .
Re6 S5 Re2 65.62(6) . .
Re2 S6 Re6 65.41(6) . .
Re3 S6 Re2 65.55(6) . .
Re3 S6 Re6 65.40(6) . .
Re3 S7 Re4 65.63(5) . .
Re3 S7 Re6 65.31(6) . .
Re6 S7 Re4 65.36(6) . .
Re4 S8 Re1 65.38(5) . .
Re4 S8 Re6 65.41(6) . .
Re6 S8 Re1 65.31(6) . .
N1 C1 Re1 174.0(8) . .
C1 N1 Er1 154.2(7) . .
N2 C2 Re2 179.7(9) . .
C2 N2 Er2 170.4(8) . 1_565
N3 C3 Re3 176.6(9) . .
C3 N3 Er4 156.2(8) . 4_585
N4 C4 Re4 173.2(8) . .
C4 N4 Er2 159.6(7) . 4_575
N5 C5 Re5 174.9(9) . .
C5 N5 Er3 165.7(7) . 3_676
N6 C6 Re6 174.6(9) . .
C6 N6 Er1 155.9(8) . 2_556
N1 Er1 N6 140.1(3) . 2_546
N1 Er1 Er2 120.63(19) . .
N1 Er1 Er3 71.89(18) . .
N1 Er1 Er4 119.20(18) . .
N1 Er1 N1A 71.3(3) . .
N6 Er1 Er2 93.1(2) 2_546 .
N6 Er1 Er3 147.9(2) 2_546 .
N6 Er1 Er4 94.5(2) 2_546 .
N6 Er1 N1A 68.9(3) 2_546 .
Er2 Er1 Er3 58.612(11) . .
Er2 Er1 Er4 61.411(12) . .
Er4 Er1 Er3 60.048(15) . .
O1 Er1 N1 82.2(2) . .
O1 Er1 N6 128.3(3) . 2_546
O1 Er1 Er2 38.46(15) . .
O1 Er1 Er3 34.14(15) . .
O1 Er1 Er4 78.26(15) . .
O1 Er1 N1A 137.9(3) . .
O2 Er1 N1 147.7(2) . .
O2 Er1 N6 72.1(2) . 2_546
O2 Er1 Er2 38.83(15) . .
O2 Er1 Er3 76.06(15) . .
O2 Er1 Er4 35.91(15) . .
O2 Er1 O1 73.3(2) . .
O2 Er1 O3 71.0(2) . .
O2 Er1 N1A 140.6(2) . .
O3 Er1 N1 80.6(2) . .
O3 Er1 N6 131.1(3) . 2_546
O3 Er1 Er2 77.19(15) . .
O3 Er1 Er3 35.12(15) . .
O3 Er1 Er4 38.73(15) . .
O3 Er1 O1 67.7(2) . .
O3 Er1 N1A 135.1(2) . .
O2A Er1 N1 98.6(3) 2_546 .
O2A Er1 N6 72.2(3) 2_546 2_546
O2A Er1 Er2 69.76(18) 2_546 .
O2A Er1 Er3 107.16(18) 2_546 .
O2A Er1 Er4 128.51(18) 2_546 .
O2A Er1 O1 73.5(2) 2_546 .
O2A Er1 O2 94.2(2) 2_546 .
O2A Er1 O3 140.9(2) 2_546 .
O2A Er1 N1A 78.9(3) 2_546 .
O2A Er1 O1B 144.9(2) 2_546 .
N1A Er1 Er2 147.5(2) . .
N1A Er1 Er3 143.14(18) . .
N1A Er1 Er4 143.3(2) . .
O1B Er1 N1 91.9(3) . .
O1B Er1 N6 78.4(3) . 2_546
O1B Er1 Er2 131.47(17) . .
O1B Er1 Er3 107.92(17) . .
O1B Er1 Er4 71.63(17) . .
O1B Er1 O1 141.4(2) . .
O1B Er1 O2 94.5(2) . .
O1B Er1 O3 73.7(2) . .
O1B Er1 N1A 73.0(3) . .
N2 Er2 Er1 95.66(19) 1_545 .
N2 Er2 Er3 91.31(19) 1_545 .
N2 Er2 Er4 149.13(19) 1_545 .
N2 Er2 N1B 70.3(3) 1_545 1_545
N4 Er2 N2 140.8(3) 4_676 1_545
N4 Er2 Er1 119.36(19) 4_676 .
N4 Er2 Er3 119.06(18) 4_676 .
N4 Er2 Er4 69.69(19) 4_676 .
N4 Er2 N1B 71.2(3) 4_676 1_545
Er1 Er2 Er3 62.992(14) . .
Er1 Er2 Er4 60.608(16) . .
Er3 Er2 Er4 61.196(14) . .
O1 Er2 N2 71.4(2) . 1_545
O1 Er2 N4 147.5(2) . 4_676
O1 Er2 Er1 38.95(15) . .
O1 Er2 Er3 37.25(14) . .
O1 Er2 Er4 77.88(16) . .
O1 Er2 O2 72.6(2) . .
O1 Er2 N1B 141.3(2) . 1_545
O2 Er2 N2 131.3(2) . 1_545
O2 Er2 N4 81.8(2) . 4_676
O2 Er2 Er1 37.60(15) . .
O2 Er2 Er3 78.92(15) . .
O2 Er2 Er4 35.81(14) . .
O2 Er2 N1B 132.4(2) . 1_545
O4 Er2 N2 127.3(2) . 1_545
O4 Er2 N4 80.1(2) . 4_676
O4 Er2 Er1 78.23(15) . .
O4 Er2 Er3 39.06(15) . .
O4 Er2 Er4 34.68(15) . .
O4 Er2 O1 72.2(2) . .
O4 Er2 O2 68.3(2) . .
O4 Er2 O1A 140.7(2) . 2_546
O4 Er2 N1B 139.1(2) . 1_545
O1A Er2 N2 73.8(3) 2_546 1_545
O1A Er2 N4 103.3(3) 2_546 4_676
O1A Er2 Er1 65.92(18) 2_546 .
O1A Er2 Er3 124.67(19) 2_546 .
O1A Er2 Er4 109.07(18) 2_546 .
O1A Er2 O1 88.4(2) 2_546 .
O1A Er2 O2 73.5(2) 2_546 .
O1A Er2 N1B 75.6(3) 2_546 1_545
N1B Er2 Er1 141.45(18) 1_545 .
N1B Er2 Er3 148.6(2) 1_545 .
N1B Er2 Er4 140.59(19) 1_545 .
O1C Er2 N2 74.6(3) . 1_545
O1C Er2 N4 88.6(2) . 4_676
O1C Er2 Er1 137.74(17) . .
O1C Er2 Er3 76.02(16) . .
O1C Er2 Er4 108.73(17) . .
O1C Er2 O1 100.6(2) . .
O1C Er2 O2 144.3(2) . .
O1C Er2 O4 76.2(2) . .
O1C Er2 O1A 142.2(2) . 2_546
O1C Er2 N1B 74.6(3) . 1_545
N5 Er3 Er1 157.72(19) 3_676 .
N5 Er3 Er2 140.6(2) 3_676 .
N5 Er3 Er4 134.64(18) 3_676 .
Er2 Er3 Er1 58.396(12) . .
Er2 Er3 Er4 60.985(13) . .
Er4 Er3 Er1 59.093(14) . .
O1 Er3 N5 146.3(2) . 3_676
O1 Er3 Er1 35.17(16) . .
O1 Er3 Er2 37.93(15) . .
O1 Er3 Er4 78.07(16) . .
O1 Er3 O3 69.1(2) . .
O1 Er3 O4 72.0(2) . .
O1 Er3 O1M 75.0(3) . .
O1 Er3 O2M 112.4(2) . .
O1 Er3 O2C 86.0(2) . .
O3 Er3 N5 139.8(3) . 3_676
O3 Er3 Er1 35.50(15) . .
O3 Er3 Er2 77.24(15) . .
O3 Er3 Er4 37.84(15) . .
O3 Er3 O4 69.3(2) . .
O3 Er3 O1M 117.1(2) . .
O3 Er3 O2M 71.6(2) . .
O4 Er3 N5 127.6(2) . 3_676
O4 Er3 Er1 74.20(14) . .
O4 Er3 Er2 38.22(15) . .
O4 Er3 Er4 34.90(15) . .
O4 Er3 O2M 135.5(3) . .
O1M Er3 N5 74.6(3) . 3_676
O1M Er3 Er1 90.64(19) . .
O1M Er3 Er2 103.1(2) . .
O1M Er3 Er4 149.67(19) . .
O1M Er3 O4 140.8(3) . .
O1M Er3 O2M 77.1(3) . .
O2M Er3 N5 74.5(3) . 3_676
O2M Er3 Er1 86.14(17) . .
O2M Er3 Er2 144.48(17) . .
O2M Er3 Er4 100.9(2) . .
O2C Er3 N5 75.0(3) . 3_676
O2C Er3 Er1 119.79(18) . .
O2C Er3 Er2 65.90(18) . .
O2C Er3 Er4 111.05(17) . .
O2C Er3 O3 142.1(2) . .
O2C Er3 O4 76.3(2) . .
O2C Er3 O1M 80.9(3) . .
O2C Er3 O2M 146.1(3) . .
O1D Er3 N5 68.2(3) . 3_676
O1D Er3 Er1 119.09(17) . .
O1D Er3 Er2 115.27(18) . .
O1D Er3 Er4 66.68(17) . .
O1D Er3 O1 144.6(2) . .
O1D Er3 O3 84.2(2) . .
O1D Er3 O4 77.2(2) . .
O1D Er3 O1M 139.7(3) . .
O1D Er3 O2M 78.5(3) . .
O1D Er3 O2C 103.4(2) . .
N3 Er4 Er1 135.20(19) 4_686 .
N3 Er4 Er2 158.8(2) 4_686 .
N3 Er4 Er3 140.1(2) 4_686 .
Er1 Er4 Er2 57.981(11) . .
Er1 Er4 Er3 60.859(13) . .
Er2 Er4 Er3 57.819(10) . .
O2 Er4 N3 140.4(2) . 4_686
O2 Er4 Er1 35.34(15) . .
O2 Er4 Er2 36.36(15) . .
O2 Er4 Er3 76.43(15) . .
O2 Er4 O3 69.3(2) . .
O2 Er4 O3M 117.7(2) . .
O2 Er4 O4M 73.3(2) . .
O3 Er4 N3 127.1(3) . 4_686
O3 Er4 Er1 37.49(14) . .
O3 Er4 Er2 73.84(15) . .
O3 Er4 Er3 36.24(15) . .
O4 Er4 N3 147.0(2) . 4_686
O4 Er4 Er1 76.32(15) . .
O4 Er4 Er2 35.19(15) . .
O4 Er4 Er3 36.17(16) . .
O4 Er4 O2 69.3(2) . .
O4 Er4 O3 69.0(2) . .
O4 Er4 O3M 80.0(2) . .
O4 Er4 O4M 116.8(3) . .
O3M Er4 N3 72.5(3) . 4_686
O3M Er4 Er1 149.88(18) . .
O3M Er4 Er2 92.05(18) . .
O3M Er4 Er3 107.8(2) . .
O3M Er4 O3 143.4(2) . .
O4M Er4 N3 73.3(3) . 4_686
O4M Er4 Er1 99.70(19) . .
O4M Er4 Er2 88.9(2) . .
O4M Er4 Er3 146.4(2) . .
O4M Er4 O3 136.6(2) . .
O4M Er4 O3M 74.7(3) . .
O2B Er4 N3 66.6(3) . 4_686
O2B Er4 Er1 68.61(19) . .
O2B Er4 Er2 123.83(19) . .
O2B Er4 Er3 110.14(18) . .
O2B Er4 O2 89.0(2) . .
O2B Er4 O3 74.4(2) . .
O2B Er4 O4 142.1(2) . .
O2B Er4 O3M 137.8(3) . .
O2B Er4 O4M 83.8(3) . .
O2D Er4 N3 70.1(3) . 4_686
O2D Er4 Er1 113.96(19) . .
O2D Er4 Er2 123.83(19) . .
O2D Er4 Er3 70.28(19) . .
O2D Er4 O2 144.7(2) . .
O2D Er4 O3 77.0(2) . .
O2D Er4 O4 89.5(2) . .
O2D Er4 O3M 84.0(3) . .
O2D Er4 O4M 141.7(3) . .
O2D Er4 O2B 91.7(3) . .
Er1 O1 H1 112.7 . .
Er2 O1 Er1 102.6(2) . .
Er2 O1 H1 112.7 . .
Er3 O1 Er1 110.7(3) . .
Er3 O1 Er2 104.8(2) . .
Er3 O1 H1 112.7 . .
Er1 O2 Er2 103.6(2) . .
Er1 O2 Er4 108.8(2) . .
Er1 O2 H2 112.1 . .
Er2 O2 H2 112.1 . .
Er4 O2 Er2 107.8(2) . .
Er4 O2 H2 112.1 . .
Er1 O3 Er4 103.8(2) . .
Er1 O3 H3 112.4 . .
Er3 O3 Er1 109.4(2) . .
Er3 O3 Er4 105.9(2) . .
Er3 O3 H3 112.4 . .
Er4 O3 H3 112.4 . .
Er2 O4 Er3 102.7(2) . .
Er2 O4 H4 111.6 . .
Er3 O4 H4 111.6 . .
Er4 O4 Er2 110.1(2) . .
Er4 O4 Er3 108.9(3) . .
Er4 O4 H4 111.6 . .
C1A O1A Er2 127.0(7) . 2_556
C1A O2A Er1 124.1(6) . 2_556
O1A C1A O2A 125.3(9) . .
O1A C1A C2A 118.5(10) . .
O2A C1A C2A 116.1(9) . .
C3A C2A C1A 122.9(10) . .
C3A C2A C5A 119.7(9) . .
C5A C2A C1A 117.4(10) . .
C2A C3A H3A 121.0 . .
C2A C3A C4A 118.1(11) . .
C4A C3A H3A 121.0 . .
C3A C4A H4A 117.7 . .
N1A C4A C3A 124.7(11) . .
N1A C4A H4A 117.7 . .
C2A C5A H5A 120.8 . .
C6A C5A C2A 118.3(10) . .
C6A C5A H5A 120.8 . .
C5A C6A H6A 118.8 . .
N1A C6A C5A 122.3(10) . .
N1A C6A H6A 118.8 . .
C4A N1A Er1 126.3(7) . .
C4A N1A C6A 116.8(9) . .
C6A N1A Er1 116.9(6) . .
C1B O1B Er1 129.8(6) . .
C1B O2B Er4 131.1(7) . .
O1B C1B C2B 117.3(9) . .
O2B C1B O1B 124.6(10) . .
O2B C1B C2B 118.1(9) . .
C3B C2B C1B 119.5(9) . .
C3B C2B C5B 119.1(10) . .
C5B C2B C1B 121.1(9) . .
C2B C3B H3B 120.6 . .
C2B C3B C4B 118.8(10) . .
C4B C3B H3B 120.6 . .
C3B C4B H4B 118.7 . .
N1B C4B C3B 122.6(10) . .
N1B C4B H4B 118.7 . .
C2B C5B H5B 121.5 . .
C2B C5B C6B 116.9(9) . .
C6B C5B H5B 121.5 . .
C5B C6B H6B 117.7 . .
N1B C6B C5B 124.6(9) . .
N1B C6B H6B 117.7 . .
C4B N1B Er2 120.4(7) . 1_565
C6B N1B Er2 121.6(7) . 1_565
C6B N1B C4B 117.7(9) . .
C1C O1C Er2 126.7(6) . .
C1C O2C Er3 139.5(6) . .
O1C C1C C2C 115.5(9) . .
O2C C1C O1C 125.5(9) . .
O2C C1C C2C 119.0(9) . .
C3C C2C C1C 121.5(9) . .
C5C C2C C1C 119.5(9) . .
C5C C2C C3C 119.0(10) . .
C2C C3C H3C 120.8 . .
C4C C3C C2C 118.4(10) . .
C4C C3C H3C 120.8 . .
C3C C4C H4C 118.4 . .
N1C C4C C3C 123.2(10) . .
N1C C4C H4C 118.4 . .
C2C C5C H5C 121.0 . .
C2C C5C C6C 118.1(10) . .
C6C C5C H5C 121.0 . .
C5C C6C H6C 118.7 . .
N1C C6C C5C 122.7(10) . .
N1C C6C H6C 118.7 . .
C6C N1C C4C 118.5(10) . .
C1D O1D Er3 134.7(6) . .
C1D O2D Er4 132.3(7) . .
O1D C1D C2D 114.6(8) . .
O2D C1D O1D 126.6(9) . .
O2D C1D C2D 118.6(9) . .
C3D C2D C1D 120.5(8) . .
C5D C2D C1D 120.0(8) . .
C5D C2D C3D 119.5(9) . .
C2D C3D H3D 121.3 . .
C2D C3D C4D 117.5(9) . .
C4D C3D H3D 121.3 . .
C3D C4D H4D 118.7 . .
N1D C4D C3D 122.7(9) . .
N1D C4D H4D 118.7 . .
C2D C5D H5D 120.1 . .
C2D C5D C6D 119.8(9) . .
C6D C5D H5D 120.1 . .
C5D C6D H6D 119.8 . .
N1D C6D C5D 120.5(9) . .
N1D C6D H6D 119.8 . .
C4D N1D C6D 120.1(8) . .
O10W O9W O9W 159(5) . 3_676
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 Re2 2.5960(6) . yes
Re1 Re4 2.6051(6) . yes
Re1 Re5 2.6091(5) . yes
Re1 Re6 2.6070(6) . yes
Re1 S1 2.408(2) . yes
Re1 S4 2.410(2) . yes
Re1 S5 2.411(2) . yes
Re1 S8 2.420(2) . yes
Re1 C1 2.126(10) . yes
Re2 Re3 2.6009(6) . yes
Re2 Re5 2.6004(6) . yes
Re2 Re6 2.6001(6) . yes
Re2 S1 2.408(2) . yes
Re2 S2 2.398(2) . yes
Re2 S5 2.401(2) . yes
Re2 S6 2.406(2) . yes
Re2 C2 2.124(9) . yes
Re3 Re4 2.6110(6) . yes
Re3 Re5 2.6041(6) . yes
Re3 Re6 2.5959(5) . yes
Re3 S2 2.400(2) . yes
Re3 S3 2.409(2) . yes
Re3 S6 2.399(2) . yes
Re3 S7 2.405(2) . yes
Re3 C3 2.122(10) . yes
Re4 Re5 2.6136(6) . yes
Re4 Re6 2.6019(6) . yes
Re4 S3 2.407(2) . yes
Re4 S4 2.411(2) . yes
Re4 S7 2.413(2) . yes
Re4 S8 2.404(2) . yes
Re4 C4 2.160(9) . yes
Re5 S1 2.408(2) . yes
Re5 S2 2.405(2) . yes
Re5 S3 2.408(2) . yes
Re5 S4 2.414(2) . yes
Re5 C5 2.124(9) . yes
Re6 S5 2.397(2) . yes
Re6 S6 2.406(2) . yes
Re6 S7 2.406(2) . yes
Re6 S8 2.412(2) . yes
Re6 C6 2.123(9) . yes
C1 N1 1.170(13) . ?
N1 Er1 2.430(8) . yes
C2 N2 1.143(13) . ?
N2 Er2 2.480(8) 1_565 yes
C3 N3 1.153(13) . ?
N3 Er4 2.568(9) 4_585 yes
C4 N4 1.126(12) . ?
N4 Er2 2.471(8) 4_575 yes
C5 N5 1.170(13) . ?
N5 Er3 2.556(8) 3_676 yes
C6 N6 1.155(13) . ?
N6 Er1 2.535(9) 2_556 yes
Er1 Er2 3.6693(7) . ?
Er1 Er3 3.8384(7) . ?
Er1 Er4 3.7706(9) . ?
Er1 O1 2.363(6) . yes
Er1 O2 2.303(6) . yes
Er1 O3 2.363(6) . yes
Er1 O2A 2.268(7) 2_546 yes
Er1 N1A 2.576(8) . yes
Er1 O1B 2.271(7) . yes
Er2 Er3 3.6778(6) . ?
Er2 Er4 3.8000(7) . ?
Er2 O1 2.339(6) . yes
Er2 O2 2.367(6) . yes
Er2 O4 2.332(6) . yes
Er2 O1A 2.338(6) 2_546 yes
Er2 N1B 2.572(8) 1_545 yes
Er2 O1C 2.291(6) . yes
Er3 Er4 3.8077(8) . ?
Er3 O1 2.303(6) . yes
Er3 O3 2.341(6) . yes
Er3 O4 2.376(6) . yes
Er3 O1M 2.341(8) . yes
Er3 O2M 2.416(8) . yes
Er3 O2C 2.332(7) . yes
Er3 O1D 2.271(6) . yes
Er4 O2 2.335(6) . yes
Er4 O3 2.429(6) . yes
Er4 O4 2.303(6) . yes
Er4 O3M 2.376(7) . yes
Er4 O4M 2.369(8) . yes
Er4 O2B 2.284(7) . yes
Er4 O2D 2.274(7) . yes
O1 H1 1.0000 . ?
O2 H2 1.0000 . ?
O3 H3 1.0000 . ?
O4 H4 1.0000 . ?
O1A C1A 1.258(13) . ?
O2A C1A 1.277(13) . ?
C1A C2A 1.496(13) . ?
C2A C3A 1.372(16) . ?
C2A C5A 1.398(15) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.397(14) . ?
C4A H4A 0.9500 . ?
C4A N1A 1.319(14) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.393(14) . ?
C6A H6A 0.9500 . ?
C6A N1A 1.381(14) . ?
O1B C1B 1.269(13) . ?
O2B C1B 1.252(13) . ?
C1B C2B 1.493(14) . ?
C2B C3B 1.392(15) . ?
C2B C5B 1.395(14) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.398(16) . ?
C4B H4B 0.9500 . ?
C4B N1B 1.336(14) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.400(15) . ?
C6B H6B 0.9500 . ?
C6B N1B 1.327(14) . ?
O1C C1C 1.269(12) . ?
O2C C1C 1.242(13) . ?
C1C C2C 1.504(14) . ?
C2C C3C 1.405(15) . ?
C2C C5C 1.376(14) . ?
C3C H3C 0.9500 . ?
C3C C4C 1.385(16) . ?
C4C H4C 0.9500 . ?
C4C N1C 1.337(14) . ?
C5C H5C 0.9500 . ?
C5C C6C 1.423(15) . ?
C6C H6C 0.9500 . ?
C6C N1C 1.326(14) . ?
O1D C1D 1.277(12) . ?
O2D C1D 1.221(12) . ?
C1D C2D 1.507(12) . ?
C2D C3D 1.392(13) . ?
C2D C5D 1.372(14) . ?
C3D H3D 0.9500 . ?
C3D C4D 1.410(13) . ?
C4D H4D 0.9500 . ?
C4D N1D 1.310(13) . ?
C5D H5D 0.9500 . ?
C5D C6D 1.393(14) . ?
C6D H6D 0.9500 . ?
C6D N1D 1.356(13) . ?
O6W O12W 1.01(6) . ?
O7W O11W 0.99(5) . ?
O9W O9W 1.66(9) 3_676 ?
O9W O10W 1.26(5) . ?
