#------------------------------------------------------------------------------
#$Date: 2019-11-24 12:53:08 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237947 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/00/4350018.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_4350018
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            'C33 H42 N11 Nd4 O22 Re6 S8'
_chemical_formula_weight         2895.41
_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                 111.117(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.8344(4)
_cell_length_b                   12.5424(2)
_cell_length_c                   23.8734(4)
_cell_measurement_reflns_used    13357
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.68
_cell_measurement_theta_min      3.71
_cell_volume                     6378.2(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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      130(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.828
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.828
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            32942
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.828
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         29.084
_diffrn_reflns_theta_min         3.297
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    14.863
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.015
_exptl_crystal_description       stick
_exptl_crystal_F_000             5244
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.495
_refine_diff_density_min         -2.150
_refine_diff_density_rms         0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         14153
_refine_ls_number_restraints     124
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0297P)²+19.8200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0688
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11766
_reflns_number_total             14153
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9qi00339h2.cif
_cod_data_source_block           lit74nd
_cod_original_cell_volume        6378.1(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4350018
_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   0.214
_shelx_estimated_absorpt_t_max   0.664
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.30731(2) 1.09282(2) 0.57249(2) 0.01101(6) Uani 1 1 d . . . . .
Re2 Re 0.32798(2) 1.29552(2) 0.58815(2) 0.01102(6) Uani 1 1 d . . . . .
Re3 Re 0.22916(2) 1.33552(2) 0.49378(2) 0.01089(6) Uani 1 1 d . . . . .
Re4 Re 0.20875(2) 1.13184(2) 0.47791(2) 0.01116(6) Uani 1 1 d . . . . .
Re5 Re 0.31699(2) 1.21007(2) 0.48588(2) 0.01170(6) Uani 1 1 d . . . . .
Re6 Re 0.21978(2) 1.21849(2) 0.58010(2) 0.01029(6) Uani 1 1 d . . . . .
S1 S 0.40435(7) 1.17376(16) 0.57699(7) 0.0167(4) Uani 1 1 d . . . . .
S2 S 0.33198(8) 1.39825(15) 0.50481(7) 0.0151(4) Uani 1 1 d . . . . .
S3 S 0.22186(8) 1.24613(15) 0.40223(7) 0.0162(4) Uani 1 1 d . . . . .
S4 S 0.29403(8) 1.02196(15) 0.47464(8) 0.0176(4) Uani 1 1 d . . . . .
S5 S 0.31475(7) 1.18263(15) 0.66383(7) 0.0154(4) Uani 1 1 d . . . . .
S6 S 0.24363(8) 1.40580(15) 0.59190(7) 0.0154(4) Uani 1 1 d . . . . .
S7 S 0.13254(7) 1.25338(15) 0.48906(7) 0.0154(4) Uani 1 1 d . . . . .
S8 S 0.20427(7) 1.03043(15) 0.56186(7) 0.0147(4) Uani 1 1 d . . . . .
C1 C 0.3518(3) 0.9573(6) 0.6214(3) 0.0186(16) Uani 1 1 d . . . . .
N1 N 0.3760(3) 0.8863(6) 0.6520(3) 0.0256(15) Uani 1 1 d . . . . .
C2 C 0.3967(3) 1.3853(6) 0.6521(3) 0.0175(15) Uani 1 1 d . . . . .
N2 N 0.4353(3) 1.4334(5) 0.6882(3) 0.0238(15) Uani 1 1 d . . . . .
C3 C 0.1841(3) 1.4771(6) 0.4506(3) 0.0163(15) Uani 1 1 d . . . . .
N3 N 0.1590(3) 1.5526(6) 0.4277(3) 0.0233(15) Uani 1 1 d . . . . .
C4 C 0.1395(3) 1.0403(7) 0.4149(3) 0.0210(16) Uani 1 1 d . . . . .
N4 N 0.1010(3) 0.9907(6) 0.3793(3) 0.0249(15) Uani 1 1 d . . . . .
C5 C 0.3746(3) 1.2123(6) 0.4335(3) 0.0229(17) Uani 1 1 d . . . . .
N5 N 0.4069(4) 1.2180(6) 0.4058(3) 0.0390(19) Uani 1 1 d . . . . .
C6 C 0.1637(3) 1.2273(6) 0.6341(3) 0.0135(14) Uani 1 1 d . . . . .
N6 N 0.1352(3) 1.2355(5) 0.6647(3) 0.0195(13) Uani 1 1 d . . . . .
Nd1 Nd 0.40377(2) 0.76821(3) 0.74650(2) 0.01324(8) Uani 1 1 d . . . . .
Nd2 Nd 0.51146(2) 0.53295(3) 0.77781(2) 0.01149(8) Uani 1 1 d . . . . .
Nd3 Nd 0.53793(2) 0.75693(3) 0.67465(2) 0.01802(9) Uani 1 1 d . . . . .
Nd4 Nd 0.58795(2) 0.81032(3) 0.84559(2) 0.01701(9) Uani 1 1 d . . . . .
O1 O 0.4595(2) 0.6597(4) 0.69729(19) 0.0158(11) Uani 1 1 d . . . . .
H1 H 0.429828 0.622981 0.660945 0.019 Uiso 1 1 calc R U . . .
O2 O 0.49489(19) 0.6958(4) 0.82655(19) 0.0145(10) Uani 1 1 d . . . . .
H2 H 0.486139 0.680706 0.863914 0.017 Uiso 1 1 calc R U . . .
O3 O 0.5054(2) 0.8495(4) 0.7468(2) 0.0182(11) Uani 1 1 d . . . . .
H3 H 0.501062 0.927868 0.738626 0.022 Uiso 1 1 calc R U . . .
O4 O 0.58323(19) 0.6727(4) 0.77458(19) 0.0146(10) Uani 1 1 d . . . . .
H4 H 0.625940 0.643220 0.781361 0.018 Uiso 1 1 calc R U . . .
O1M O 0.3223(2) 0.6636(5) 0.6568(3) 0.0415(16) Uani 1 1 d . . . . .
O2M O 0.5268(4) 0.3325(6) 0.8037(3) 0.071(2) Uani 1 1 d . . . . .
O3M O 0.5131(4) 0.9469(6) 0.6380(3) 0.058(2) Uani 1 1 d . . . . .
O4M O 0.6934(3) 0.7237(6) 0.8869(3) 0.055(2) Uani 1 1 d . . . . .
O5M O 0.6007(3) 0.7220(5) 0.9430(2) 0.0305(13) Uani 1 1 d . . . . .
O1A O 0.1117(2) 1.0702(5) 0.7385(2) 0.0280(13) Uani 1 1 d . . . . .
O2A O 0.0587(2) 0.9575(5) 0.6688(3) 0.0379(15) Uani 1 1 d . . . . .
C1A C 0.1086(3) 0.9955(7) 0.7037(3) 0.0234(17) Uani 1 1 d . . . . .
C2A C 0.1704(3) 0.9462(7) 0.7064(3) 0.0241(18) Uani 1 1 d . . . . .
C3A C 0.2255(4) 1.0020(7) 0.7287(3) 0.0295(19) Uani 1 1 d . . . . .
H3A H 0.225160 1.074087 0.740821 0.035 Uiso 1 1 calc R U . . .
C4A C 0.2818(4) 0.9540(7) 0.7335(3) 0.0257(18) Uani 1 1 d . . . . .
H4A H 0.319049 0.995631 0.747468 0.031 Uiso 1 1 calc R U . . .
C5A C 0.1745(4) 0.8421(8) 0.6896(4) 0.041(2) Uani 1 1 d . . . . .
H5A H 0.137568 0.800333 0.672979 0.049 Uiso 1 1 calc R U . . .
C6A C 0.2317(4) 0.7989(7) 0.6967(4) 0.037(2) Uani 1 1 d . . . . .
H6A H 0.233024 0.727009 0.684712 0.045 Uiso 1 1 calc R U . . .
N1A N 0.2863(3) 0.8524(6) 0.7196(3) 0.0242(15) Uani 1 1 d . . . . .
O1B O 0.4209(2) 0.9286(4) 0.8062(2) 0.0229(12) Uani 1 1 d . . . . .
O2B O 0.5202(2) 0.9298(5) 0.8704(2) 0.0369(16) Uani 1 1 d . . . . .
C1B C 0.4635(3) 0.9576(7) 0.8530(3) 0.0250(18) Uani 1 1 d . . . . .
C2B C 0.4476(4) 1.0323(7) 0.8943(4) 0.0300(19) Uani 1 1 d . . . . .
C3B C 0.3853(4) 1.0446(8) 0.8910(4) 0.038(2) Uani 1 1 d . . . . .
H3B H 0.351847 1.008795 0.861029 0.045 Uiso 1 1 calc R U . . .
C4B C 0.3740(4) 1.1090(8) 0.9318(4) 0.039(2) Uani 1 1 d . . . . .
H4B H 0.332134 1.114128 0.930741 0.047 Uiso 1 1 calc R U . . .
C5B C 0.4933(4) 1.0884(9) 0.9381(4) 0.045(3) Uani 1 1 d . . . . .
H5B H 0.535931 1.082715 0.941493 0.054 Uiso 1 1 calc R U . . .
C6B C 0.4773(4) 1.1526(9) 0.9768(5) 0.049(3) Uani 1 1 d . . . . .
H6B H 0.509661 1.189372 1.007324 0.059 Uiso 1 1 calc R U . . .
N1B N 0.4183(4) 1.1654(7) 0.9731(3) 0.044(2) Uani 1 1 d . . . . .
O1C O 0.5714(2) 0.4578(5) 0.7237(2) 0.0305(14) Uani 1 1 d . . . . .
O2C O 0.5681(3) 0.5811(5) 0.6556(2) 0.0340(14) Uani 1 1 d . . . . .
C1C C 0.5833(4) 0.4916(7) 0.6799(4) 0.030(2) Uani 1 1 d . . . . .
C2C C 0.6210(4) 0.4200(7) 0.6556(4) 0.034(2) Uani 1 1 d . . . . .
C3C C 0.6295(6) 0.3147(9) 0.6710(5) 0.064(3) Uani 1 1 d . . . . .
H3C H 0.607295 0.282831 0.693545 0.077 Uiso 1 1 calc R U . . .
C4C C 0.6714(6) 0.2545(10) 0.6533(6) 0.071(4) Uani 1 1 d . . . . .
H4C H 0.679149 0.182874 0.666871 0.085 Uiso 1 1 calc R U . . .
C5C C 0.6500(4) 0.4598(9) 0.6180(4) 0.042(2) Uani 1 1 d . . . . .
H5C H 0.642865 0.531350 0.604159 0.050 Uiso 1 1 calc R U . . .
C6C C 0.6897(5) 0.3946(9) 0.6009(5) 0.057(3) Uani 1 1 d . . . . .
H6C H 0.709757 0.423705 0.575728 0.069 Uiso 1 1 calc R U . . .
N1C N 0.7012(4) 0.2921(8) 0.6180(4) 0.061(3) Uani 1 1 d . . . . .
O1D O 0.6344(3) 0.8403(5) 0.7220(3) 0.0445(16) Uani 1 1 d . U . . .
O2D O 0.6403(3) 0.9365(7) 0.8008(3) 0.056(2) Uani 1 1 d . U . . .
C1D C 0.6566(4) 0.9153(8) 0.7587(4) 0.0349(19) Uani 1 1 d . U . . .
C2D C 0.7053(3) 0.9838(7) 0.7473(3) 0.0204(16) Uani 1 1 d . . . . .
C3D C 0.7287(3) 0.9554(7) 0.7033(3) 0.0266(18) Uani 1 1 d . . . . .
H3D H 0.712931 0.894528 0.678871 0.032 Uiso 1 1 calc R U . . .
C4D C 0.7749(4) 1.0163(7) 0.6956(4) 0.032(2) Uani 1 1 d . . . . .
H4D H 0.791058 0.995444 0.665719 0.038 Uiso 1 1 calc R U . . .
C5D C 0.7289(4) 1.0727(7) 0.7809(4) 0.033(2) Uani 1 1 d . . . . .
H5D H 0.714251 1.094268 0.811672 0.039 Uiso 1 1 calc R U . . .
C6D C 0.7747(4) 1.1306(9) 0.7691(5) 0.048(3) Uani 1 1 d . . . . .
H6D H 0.790130 1.193343 0.791932 0.057 Uiso 1 1 calc R U . . .
N1D N 0.7983(3) 1.1035(7) 0.7277(4) 0.042(2) Uani 1 1 d . . . . .
O1E O 0.4525(3) 0.7348(6) 0.5754(3) 0.0526(19) Uani 1 1 d D U . . .
C1E C 0.4611(10) 0.7337(12) 0.5274(6) 0.060(4) Uani 0.5 1 d D U P A -1
C2E C 0.4775(10) 0.6270(13) 0.5080(9) 0.051(4) Uani 0.5 1 d D U P A -1
C3E C 0.5028(10) 0.6239(18) 0.4636(8) 0.056(4) Uani 0.5 1 d D U P A -1
H3E H 0.508230 0.685921 0.443235 0.067 Uiso 0.5 1 calc R U P A -1
C4E C 0.5195(11) 0.5234(16) 0.4512(10) 0.059(4) Uani 0.5 1 d D U P A -1
H4E H 0.538904 0.516295 0.422196 0.070 Uiso 0.5 1 calc R U P A -1
C5E C 0.4664(11) 0.5386(14) 0.5372(10) 0.053(4) Uani 0.5 1 d D U P A -1
H5E H 0.448309 0.543735 0.567203 0.064 Uiso 0.5 1 calc R U P A -1
C6E C 0.4834(10) 0.4421(18) 0.5197(8) 0.057(4) Uani 0.5 1 d D U P A -1
H6E H 0.476250 0.378310 0.537730 0.068 Uiso 0.5 1 calc R U P A -1
N1E N 0.5096(9) 0.4361(16) 0.4782(8) 0.056(4) Uani 0.5 1 d D U P A -1
N2E N 0.4497(8) 0.8106(14) 0.4881(5) 0.059(4) Uani 0.5 1 d D U P A -1
H2E1 H 0.434204 0.871483 0.494795 0.071 Uiso 0.5 1 calc R U P A -1
H2E2 H 0.457541 0.801600 0.454935 0.071 Uiso 0.5 1 calc R U P A -1
O1W O 0.5035(7) 0.5855(12) 0.9429(6) 0.063(4) Uani 0.538(12) 1 d . U P B 1
O2W O 0.4909(9) 0.5535(15) 0.9897(8) 0.073(4) Uani 0.462(12) 1 d . U P B 2
O3W O 0.3267(7) 0.6552(12) 0.5533(7) 0.061(4) Uani 0.5 1 d . U P . .
O4W O 0.2386(7) 0.7748(13) 0.5210(8) 0.075(4) Uani 0.5 1 d . U P . .
O5W O 0.4912(11) 1.005(2) 0.5311(10) 0.072(7) Uani 0.35 1 d . U P C 1
O6W O 0.4281(12) 0.905(2) 0.5097(10) 0.047(5) Uani 0.25 1 d . U P D 2
O7W O 0.5921(10) 1.0537(18) 0.6044(12) 0.074(7) Uani 0.35 1 d . . P . .
O8W O 0.5186(13) 0.1633(19) 0.7600(12) 0.082(5) Uani 0.35 1 d . U P E 1
O9W O 0.5715(13) 0.151(2) 0.8236(12) 0.086(5) Uani 0.35 1 d . U P F 2
O10W O 0.4877(12) 0.0840(19) 0.7234(11) 0.078(5) Uani 0.35 1 d . U P G 2
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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'
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 89.788(12) . .
Re2 Re1 Re5 59.870(10) . .
Re2 Re1 Re6 59.980(10) . .
Re4 Re1 Re5 59.953(10) . .
Re4 Re1 Re6 59.982(10) . .
Re6 Re1 Re5 90.026(12) . .
S1 Re1 Re2 57.43(5) . .
S1 Re1 Re4 117.09(4) . .
S1 Re1 Re5 57.18(4) . .
S1 Re1 Re6 117.37(5) . .
S1 Re1 S4 89.49(6) . .
S1 Re1 S5 89.93(6) . .
S1 Re1 S8 173.26(6) . .
S4 Re1 Re2 117.01(5) . .
S4 Re1 Re4 57.36(4) . .
S4 Re1 Re5 57.18(5) . .
S4 Re1 Re6 117.30(4) . .
S5 Re1 Re2 57.28(5) . .
S5 Re1 Re4 117.14(4) . .
S5 Re1 Re5 117.11(5) . .
S5 Re1 Re6 57.20(4) . .
S5 Re1 S4 173.13(6) . .
S8 Re1 Re2 117.10(5) . .
S8 Re1 Re4 57.38(4) . .
S8 Re1 Re5 117.29(4) . .
S8 Re1 Re6 57.16(4) . .
S8 Re1 S4 90.06(6) . .
S8 Re1 S5 89.71(6) . .
C1 Re1 Re2 133.4(2) . .
C1 Re1 Re4 136.7(2) . .
C1 Re1 Re5 137.11(18) . .
C1 Re1 Re6 132.82(18) . .
C1 Re1 S1 93.6(2) . .
C1 Re1 S4 96.11(19) . .
C1 Re1 S5 90.76(19) . .
C1 Re1 S8 93.1(2) . .
Re1 Re2 Re3 90.471(11) . .
Re1 Re2 Re5 60.495(10) . .
Re1 Re2 Re6 60.286(10) . .
Re5 Re2 Re3 60.307(10) . .
Re5 Re2 Re6 90.563(11) . .
Re6 Re2 Re3 60.104(10) . .
S1 Re2 Re1 57.44(4) . .
S1 Re2 Re3 117.68(4) . .
S1 Re2 Re5 57.41(4) . .
S1 Re2 Re6 117.69(5) . .
S2 Re2 Re1 117.85(4) . .
S2 Re2 Re3 57.19(4) . .
S2 Re2 Re5 57.40(4) . .
S2 Re2 Re6 117.27(4) . .
S2 Re2 S1 90.20(6) . .
S5 Re2 Re1 57.52(4) . .
S5 Re2 Re3 117.47(4) . .
S5 Re2 Re5 117.98(5) . .
S5 Re2 Re6 57.39(4) . .
S5 Re2 S1 90.10(6) . .
S5 Re2 S2 173.85(6) . .
S5 Re2 S6 89.52(6) . .
S6 Re2 Re1 117.69(4) . .
S6 Re2 Re3 57.53(4) . .
S6 Re2 Re5 117.81(4) . .
S6 Re2 Re6 57.42(4) . .
S6 Re2 S1 174.06(6) . .
S6 Re2 S2 89.56(6) . .
C2 Re2 Re1 133.4(2) . .
C2 Re2 Re3 136.1(2) . .
C2 Re2 Re5 134.88(19) . .
C2 Re2 Re6 134.53(19) . .
C2 Re2 S1 92.3(2) . .
C2 Re2 S2 94.2(2) . .
C2 Re2 S5 91.9(2) . .
C2 Re2 S6 93.6(2) . .
Re2 Re3 Re4 89.471(12) . .
Re2 Re3 Re5 59.756(10) . .
Re2 Re3 Re6 59.862(10) . .
Re4 Re3 Re5 59.933(10) . .
Re4 Re3 Re6 59.958(10) . .
Re6 Re3 Re5 90.102(12) . .
S2 Re3 Re2 57.21(4) . .
S2 Re3 Re4 117.08(5) . .
S2 Re3 Re5 57.20(5) . .
S2 Re3 Re6 117.05(4) . .
S2 Re3 S3 89.85(6) . .
S2 Re3 S6 89.28(6) . .
S2 Re3 S7 172.97(6) . .
S3 Re3 Re2 116.84(4) . .
S3 Re3 Re4 57.33(4) . .
S3 Re3 Re5 57.13(4) . .
S3 Re3 Re6 117.25(5) . .
S3 Re3 S6 172.85(6) . .
S6 Re3 Re2 57.06(4) . .
S6 Re3 Re4 117.09(5) . .
S6 Re3 Re5 116.80(4) . .
S6 Re3 Re6 57.20(4) . .
S7 Re3 Re2 117.00(4) . .
S7 Re3 Re4 57.18(5) . .
S7 Re3 Re5 117.08(5) . .
S7 Re3 Re6 57.20(4) . .
S7 Re3 S3 89.75(6) . .
S7 Re3 S6 90.25(6) . .
C3 Re3 Re2 134.41(19) . .
C3 Re3 Re4 136.10(18) . .
C3 Re3 Re5 136.03(17) . .
C3 Re3 Re6 133.85(17) . .
C3 Re3 S2 93.62(18) . .
C3 Re3 S3 94.90(18) . .
C3 Re3 S6 92.24(18) . .
C3 Re3 S7 93.41(18) . .
Re1 Re4 Re3 90.270(12) . .
Re1 Re4 Re5 60.295(10) . .
Re1 Re4 Re6 60.126(10) . .
Re3 Re4 Re5 60.204(10) . .
Re6 Re4 Re3 60.041(10) . .
Re6 Re4 Re5 90.306(11) . .
S3 Re4 Re1 117.49(4) . .
S3 Re4 Re3 57.33(4) . .
S3 Re4 Re5 57.23(4) . .
S3 Re4 Re6 117.34(5) . .
S3 Re4 S4 89.76(6) . .
S4 Re4 Re1 57.52(4) . .
S4 Re4 Re3 117.52(5) . .
S4 Re4 Re5 57.35(5) . .
S4 Re4 Re6 117.61(4) . .
S7 Re4 Re1 117.34(4) . .
S7 Re4 Re3 57.22(4) . .
S7 Re4 Re5 117.40(4) . .
S7 Re4 Re6 57.25(4) . .
S7 Re4 S3 89.79(6) . .
S7 Re4 S4 173.62(6) . .
S7 Re4 S8 89.61(6) . .
S8 Re4 Re1 57.30(4) . .
S8 Re4 Re3 117.20(4) . .
S8 Re4 Re5 117.55(4) . .
S8 Re4 Re6 57.19(4) . .
S8 Re4 S3 173.44(6) . .
S8 Re4 S4 90.12(6) . .
C4 Re4 Re1 135.8(2) . .
C4 Re4 Re3 134.0(2) . .
C4 Re4 Re5 135.4(2) . .
C4 Re4 Re6 134.3(2) . .
C4 Re4 S3 93.0(2) . .
C4 Re4 S4 94.2(2) . .
C4 Re4 S7 92.2(2) . .
C4 Re4 S8 93.5(2) . .
Re2 Re5 Re1 59.635(10) . .
Re2 Re5 Re3 59.937(10) . .
Re2 Re5 Re4 89.535(11) . .
Re3 Re5 Re1 89.761(11) . .
Re4 Re5 Re1 59.752(10) . .
Re4 Re5 Re3 59.864(10) . .
S1 Re5 Re1 57.09(4) . .
S1 Re5 Re2 57.32(4) . .
S1 Re5 Re3 117.21(4) . .
S1 Re5 Re4 116.81(4) . .
S1 Re5 S4 89.52(6) . .
S2 Re5 Re1 116.81(4) . .
S2 Re5 Re2 57.22(4) . .
S2 Re5 Re3 57.00(4) . .
S2 Re5 Re4 116.81(4) . .
S2 Re5 S1 90.02(6) . .
S2 Re5 S3 89.79(6) . .
S2 Re5 S4 172.83(6) . .
S3 Re5 Re1 117.04(4) . .
S3 Re5 Re2 117.12(4) . .
S3 Re5 Re3 57.23(4) . .
S3 Re5 Re4 57.33(4) . .
S3 Re5 S1 173.02(6) . .
S3 Re5 S4 89.80(6) . .
S4 Re5 Re1 57.31(4) . .
S4 Re5 Re2 116.91(4) . .
S4 Re5 Re3 117.15(4) . .
S4 Re5 Re4 57.32(4) . .
C5 Re5 Re1 136.3(2) . .
C5 Re5 Re2 132.9(2) . .
C5 Re5 Re3 133.8(2) . .
C5 Re5 Re4 137.6(2) . .
C5 Re5 S1 92.7(2) . .
C5 Re5 S2 91.2(2) . .
C5 Re5 S3 94.3(2) . .
C5 Re5 S4 95.9(2) . .
Re2 Re6 Re1 59.735(10) . .
Re2 Re6 Re3 60.035(10) . .
Re2 Re6 Re4 89.595(11) . .
Re3 Re6 Re1 90.112(11) . .
Re4 Re6 Re1 59.892(10) . .
Re4 Re6 Re3 60.001(10) . .
S5 Re6 Re1 57.27(4) . .
S5 Re6 Re2 57.20(4) . .
S5 Re6 Re3 117.22(4) . .
S5 Re6 Re4 117.11(4) . .
S5 Re6 S6 89.26(6) . .
S6 Re6 Re1 116.91(4) . .
S6 Re6 Re2 57.20(4) . .
S6 Re6 Re3 57.43(4) . .
S6 Re6 Re4 117.37(4) . .
S7 Re6 Re1 117.05(4) . .
S7 Re6 Re2 117.16(4) . .
S7 Re6 Re3 57.19(4) . .
S7 Re6 Re4 57.19(4) . .
S7 Re6 S5 173.08(6) . .
S7 Re6 S6 90.40(6) . .
S7 Re6 S8 89.70(6) . .
S8 Re6 Re1 57.27(4) . .
S8 Re6 Re2 116.97(4) . .
S8 Re6 Re3 117.35(4) . .
S8 Re6 Re4 57.38(4) . .
S8 Re6 S5 89.82(6) . .
S8 Re6 S6 173.21(6) . .
C6 Re6 Re1 136.09(19) . .
C6 Re6 Re2 134.63(17) . .
C6 Re6 Re3 133.79(19) . .
C6 Re6 Re4 135.76(17) . .
C6 Re6 S5 93.75(18) . .
C6 Re6 S6 92.2(2) . .
C6 Re6 S7 93.16(18) . .
C6 Re6 S8 94.5(2) . .
Re1 S1 Re5 65.73(4) . .
Re2 S1 Re1 65.13(4) . .
Re2 S1 Re5 65.27(4) . .
Re2 S2 Re5 65.38(5) . .
Re3 S2 Re2 65.59(4) . .
Re3 S2 Re5 65.79(5) . .
Re4 S3 Re3 65.34(4) . .
Re5 S3 Re3 65.64(4) . .
Re5 S3 Re4 65.44(4) . .
Re4 S4 Re1 65.12(4) . .
Re4 S4 Re5 65.33(5) . .
Re5 S4 Re1 65.51(5) . .
Re2 S5 Re1 65.20(4) . .
Re2 S5 Re6 65.41(4) . .
Re6 S5 Re1 65.53(4) . .
Re2 S6 Re3 65.41(4) . .
Re2 S6 Re6 65.38(5) . .
Re6 S6 Re3 65.37(5) . .
Re3 S7 Re6 65.60(4) . .
Re4 S7 Re3 65.60(4) . .
Re4 S7 Re6 65.56(4) . .
Re1 S8 Re4 65.32(4) . .
Re6 S8 Re1 65.57(5) . .
Re6 S8 Re4 65.43(5) . .
N1 C1 Re1 175.0(6) . .
C1 N1 Nd1 154.7(6) . .
N2 C2 Re2 178.7(7) . .
C2 N2 Nd2 171.6(6) . 1_565
N3 C3 Re3 178.8(6) . .
C3 N3 Nd4 162.6(6) . 4_585
N4 C4 Re4 179.0(7) . .
C4 N4 Nd2 153.0(6) . 4_575
N5 C5 Re5 177.0(8) . .
C5 N5 Nd3 169.3(7) . 3_676
N6 C6 Re6 177.0(6) . .
C6 N6 Nd1 166.1(5) . 2_556
N1 Nd1 N6 138.81(19) . 2_546
N1 Nd1 Nd2 124.36(14) . .
N1 Nd1 Nd3 68.38(13) . .
N1 Nd1 Nd4 108.19(14) . .
N1 Nd1 O1M 72.2(2) . .
N1 Nd1 N1A 70.27(19) . .
N6 Nd1 Nd2 96.04(14) 2_546 .
N6 Nd1 Nd3 151.25(13) 2_546 .
N6 Nd1 Nd4 97.58(13) 2_546 .
N6 Nd1 O1M 103.6(2) 2_546 .
N6 Nd1 N1A 70.05(18) 2_546 .
Nd2 Nd1 Nd3 60.649(10) . .
Nd2 Nd1 Nd4 61.079(9) . .
Nd3 Nd1 Nd4 57.494(9) . .
O1 Nd1 N1 84.57(18) . .
O1 Nd1 N6 133.95(18) . 2_546
O1 Nd1 Nd2 40.11(11) . .
O1 Nd1 Nd3 33.15(12) . .
O1 Nd1 Nd4 75.02(10) . .
O1 Nd1 O2 73.92(15) . .
O1 Nd1 O3 65.73(16) . .
O1 Nd1 O1M 70.55(16) . .
O1 Nd1 O1A 69.31(17) . 2_546
O1 Nd1 N1A 137.86(17) . .
O2 Nd1 N1 140.44(17) . .
O2 Nd1 N6 75.45(17) . 2_546
O2 Nd1 Nd2 40.11(11) . .
O2 Nd1 Nd3 75.80(10) . .
O2 Nd1 Nd4 34.61(11) . .
O2 Nd1 O3 67.98(15) . .
O2 Nd1 O1M 127.37(18) . .
O2 Nd1 O1A 69.49(17) . 2_546
O2 Nd1 N1A 144.64(16) . .
O3 Nd1 N1 73.00(17) . .
O3 Nd1 N6 129.85(17) . 2_546
O3 Nd1 Nd2 77.36(11) . .
O3 Nd1 Nd3 34.55(11) . .
O3 Nd1 Nd4 35.69(10) . .
O3 Nd1 O1M 125.65(17) . .
O3 Nd1 O1A 124.38(16) . 2_546
O3 Nd1 N1A 131.73(18) . .
O1M Nd1 Nd2 89.45(13) . .
O1M Nd1 Nd3 93.40(13) . .
O1M Nd1 Nd4 145.39(13) . .
O1M Nd1 N1A 69.82(19) . .
O1A Nd1 N1 132.74(19) 2_546 .
O1A Nd1 N6 68.14(18) 2_546 2_546
O1A Nd1 Nd2 47.05(12) 2_546 .
O1A Nd1 Nd3 101.03(12) 2_546 .
O1A Nd1 Nd4 102.26(12) 2_546 .
O1A Nd1 O1M 62.29(19) 2_546 .
O1A Nd1 N1A 103.56(19) 2_546 .
N1A Nd1 Nd2 150.45(15) . .
N1A Nd1 Nd3 138.42(13) . .
N1A Nd1 Nd4 144.20(15) . .
O1B Nd1 N1 88.5(2) . .
O1B Nd1 N6 71.43(19) . 2_546
O1B Nd1 Nd2 125.76(12) . .
O1B Nd1 Nd3 107.19(11) . .
O1B Nd1 Nd4 68.49(11) . .
O1B Nd1 O1 138.52(16) . .
O1B Nd1 O2 86.38(16) . .
O1B Nd1 O3 73.12(16) . .
O1B Nd1 O1M 144.49(17) . .
O1B Nd1 O1A 136.80(17) . 2_546
O1B Nd1 N1A 75.71(18) . .
N2 Nd2 N4 144.0(2) 1_545 4_676
N2 Nd2 Nd1 91.02(14) 1_545 .
N2 Nd2 Nd3 92.12(15) 1_545 .
N2 Nd2 O2M 73.5(2) 1_545 .
N2 Nd2 O1A 66.92(18) 1_545 2_546
N2 Nd2 O2A 82.9(2) 1_545 2_546
N2 Nd2 C1A 70.0(2) 1_545 2_546
N4 Nd2 Nd1 121.54(16) 4_676 .
N4 Nd2 Nd3 115.20(15) 4_676 .
N4 Nd2 O2M 70.6(2) 4_676 .
N4 Nd2 O1A 125.63(18) 4_676 2_546
N4 Nd2 C1A 107.8(2) 4_676 2_546
Nd1 Nd2 Nd3 63.164(10) . .
O1 Nd2 N2 70.56(19) . 1_545
O1 Nd2 N4 144.5(2) . 4_676
O1 Nd2 Nd1 39.87(10) . .
O1 Nd2 Nd3 35.17(10) . .
O1 Nd2 O2M 143.7(2) . .
O1 Nd2 O1A 66.08(15) . 2_546
O1 Nd2 O2A 114.71(17) . 2_546
O1 Nd2 C1A 90.40(19) . 2_546
O2 Nd2 N2 129.28(17) . 1_545
O2 Nd2 N4 81.61(19) . 4_676
O2 Nd2 Nd1 39.94(10) . .
O2 Nd2 Nd3 77.64(11) . .
O2 Nd2 O1 73.56(15) . .
O2 Nd2 O2M 136.9(2) . .
O2 Nd2 O1A 66.30(15) . 2_546
O2 Nd2 O2A 80.80(19) . 2_546
O2 Nd2 C1A 75.65(18) . 2_546
O4 Nd2 N2 126.46(18) . 1_545
O4 Nd2 N4 78.20(19) . 4_676
O4 Nd2 Nd1 80.00(11) . .
O4 Nd2 Nd3 37.07(10) . .
O4 Nd2 O1 69.32(15) . .
O4 Nd2 O2 68.47(15) . .
O4 Nd2 O2M 132.7(2) . .
O4 Nd2 O1A 123.01(16) . 2_546
O4 Nd2 O2A 146.70(18) . 2_546
O4 Nd2 C1A 142.40(19) . 2_546
O2M Nd2 Nd1 147.0(2) . .
O2M Nd2 Nd3 144.0(2) . .
O2M Nd2 O1A 104.1(2) . 2_546
O2M Nd2 C1A 82.2(3) . 2_546
O1A Nd2 Nd1 43.02(12) 2_546 .
O1A Nd2 Nd3 99.86(12) 2_546 .
O1A Nd2 C1A 24.63(19) 2_546 2_546
O2A Nd2 N4 85.11(19) 2_546 4_676
O2A Nd2 Nd1 84.67(14) 2_546 .
O2A Nd2 Nd3 147.42(14) 2_546 .
O2A Nd2 O2M 65.0(2) 2_546 .
O2A Nd2 O1A 48.63(18) 2_546 2_546
O2A Nd2 C1A 24.6(2) 2_546 2_546
C1A Nd2 Nd1 65.07(17) 2_546 .
C1A Nd2 Nd3 124.49(17) 2_546 .
O1C Nd2 N2 72.77(19) . 1_545
O1C Nd2 N4 92.8(2) . 4_676
O1C Nd2 Nd1 131.84(15) . .
O1C Nd2 Nd3 72.25(15) . .
O1C Nd2 O1 92.41(18) . .
O1C Nd2 O2 143.46(18) . .
O1C Nd2 O4 75.03(18) . .
O1C Nd2 O2M 71.9(2) . .
O1C Nd2 O1A 138.63(17) . 2_546
O1C Nd2 O2A 135.0(2) . 2_546
O1C Nd2 C1A 139.3(2) . 2_546
N5 Nd3 Nd1 159.05(16) 3_676 .
N5 Nd3 Nd2 139.09(17) 3_676 .
N5 Nd3 Nd4 134.46(17) 3_676 .
Nd2 Nd3 Nd1 56.188(9) . .
Nd4 Nd3 Nd1 61.673(9) . .
Nd4 Nd3 Nd2 61.110(10) . .
O1 Nd3 N5 144.3(2) . 3_676
O1 Nd3 Nd1 33.94(12) . .
O1 Nd3 Nd2 36.23(11) . .
O1 Nd3 Nd4 79.07(10) . .
O1 Nd3 O3 68.52(16) . .
O1 Nd3 O4 69.49(14) . .
O1 Nd3 O3M 117.8(2) . .
O1 Nd3 O2C 82.15(18) . .
O1 Nd3 O1E 76.31(19) . .
O3 Nd3 N5 143.7(2) . 3_676
O3 Nd3 Nd1 36.65(11) . .
O3 Nd3 Nd2 74.87(12) . .
O3 Nd3 Nd4 38.12(11) . .
O3 Nd3 O4 69.19(15) . .
O3 Nd3 O3M 72.81(19) . .
O3 Nd3 O1E 113.47(19) . .
O4 Nd3 N5 127.13(19) . 3_676
O4 Nd3 Nd1 73.81(10) . .
O4 Nd3 Nd2 36.20(10) . .
O4 Nd3 Nd4 36.45(11) . .
O4 Nd3 O3M 134.4(2) . .
O4 Nd3 O1E 141.8(2) . .
O3M Nd3 N5 75.3(2) . 3_676
O3M Nd3 Nd1 90.22(15) . .
O3M Nd3 Nd2 145.57(15) . .
O3M Nd3 Nd4 98.35(17) . .
O2C Nd3 N5 74.3(2) . 3_676
O2C Nd3 Nd1 115.34(14) . .
O2C Nd3 Nd2 65.22(14) . .
O2C Nd3 Nd4 111.19(13) . .
O2C Nd3 O3 139.63(18) . .
O2C Nd3 O4 74.98(17) . .
O2C Nd3 O3M 147.5(2) . .
O2C Nd3 O1E 84.1(2) . .
O1D Nd3 N5 71.8(2) . 3_676
O1D Nd3 Nd1 120.67(16) . .
O1D Nd3 Nd2 110.44(17) . .
O1D Nd3 Nd4 62.84(16) . .
O1D Nd3 O1 140.86(19) . .
O1D Nd3 O3 85.3(2) . .
O1D Nd3 O4 74.30(19) . .
O1D Nd3 O3M 78.5(2) . .
O1D Nd3 O2C 102.6(2) . .
O1D Nd3 O1E 142.5(2) . .
O1E Nd3 N5 74.8(2) . 3_676
O1E Nd3 Nd1 87.35(15) . .
O1E Nd3 Nd2 105.87(17) . .
O1E Nd3 Nd4 148.82(15) . .
O1E Nd3 O3M 77.0(3) . .
N3 Nd4 Nd1 137.83(13) 4_686 .
N3 Nd4 Nd2 157.72(14) 4_686 .
N3 Nd4 Nd3 138.91(14) 4_686 .
Nd2 Nd4 Nd1 55.614(9) . .
Nd3 Nd4 Nd1 60.833(9) . .
Nd3 Nd4 Nd2 59.997(10) . .
O2 Nd4 N3 139.90(17) . 4_686
O2 Nd4 Nd1 34.13(11) . .
O2 Nd4 Nd2 35.99(11) . .
O2 Nd4 Nd3 78.35(10) . .
O2 Nd4 O3 68.36(15) . .
O2 Nd4 O4M 117.6(2) . .
O2 Nd4 O5M 73.56(16) . .
O3 Nd4 N3 128.51(19) . 4_686
O3 Nd4 Nd1 36.57(11) . .
O3 Nd4 Nd2 73.38(12) . .
O3 Nd4 Nd3 36.79(11) . .
O3 Nd4 O4M 139.10(19) . .
O3 Nd4 O5M 140.11(17) . .
O4 Nd4 N3 147.53(16) . 4_686
O4 Nd4 Nd1 73.74(10) . .
O4 Nd4 Nd2 34.72(11) . .
O4 Nd4 Nd3 37.78(11) . .
O4 Nd4 O2 68.52(15) . .
O4 Nd4 O3 69.20(16) . .
O4 Nd4 O4M 75.94(18) . .
O4 Nd4 O5M 107.45(17) . .
O4 Nd4 O2D 93.5(2) . .
O4M Nd4 N3 75.3(2) . 4_686
O4M Nd4 Nd1 145.54(15) . .
O4M Nd4 Nd2 89.98(16) . .
O4M Nd4 Nd3 102.53(15) . .
O5M Nd4 N3 76.47(19) . 4_686
O5M Nd4 Nd1 103.56(13) . .
O5M Nd4 Nd2 82.94(13) . .
O5M Nd4 Nd3 142.62(13) . .
O5M Nd4 O4M 70.5(2) . .
O2B Nd4 N3 71.90(18) . 4_686
O2B Nd4 Nd1 66.16(13) . .
O2B Nd4 Nd2 115.10(14) . .
O2B Nd4 Nd3 113.56(14) . .
O2B Nd4 O2 79.55(18) . .
O2B Nd4 O3 76.84(17) . .
O2B Nd4 O4 139.80(16) . .
O2B Nd4 O4M 142.84(19) . .
O2B Nd4 O5M 85.2(2) . .
O2B Nd4 O2D 99.5(3) . .
O2D Nd4 N3 69.0(2) . 4_686
O2D Nd4 Nd1 113.38(15) . .
O2D Nd4 Nd2 126.94(16) . .
O2D Nd4 Nd3 69.96(14) . .
O2D Nd4 O2 145.00(17) . .
O2D Nd4 O3 77.30(18) . .
O2D Nd4 O4M 84.3(3) . .
O2D Nd4 O5M 141.44(19) . .
Nd1 O1 Nd2 100.02(15) . .
Nd1 O1 H1 111.6 . .
Nd2 O1 H1 111.6 . .
Nd3 O1 Nd1 112.9(2) . .
Nd3 O1 Nd2 108.60(16) . .
Nd3 O1 H1 111.6 . .
Nd1 O2 Nd2 99.95(16) . .
Nd1 O2 Nd4 111.26(19) . .
Nd1 O2 H2 112.4 . .
Nd2 O2 Nd4 107.65(16) . .
Nd2 O2 H2 112.4 . .
Nd4 O2 H2 112.4 . .
Nd1 O3 H3 111.6 . .
Nd3 O3 Nd1 108.80(19) . .
Nd3 O3 Nd4 105.09(17) . .
Nd3 O3 H3 111.6 . .
Nd4 O3 Nd1 107.75(17) . .
Nd4 O3 H3 111.6 . .
Nd2 O4 Nd3 106.73(16) . .
Nd2 O4 H4 111.1 . .
Nd3 O4 H4 111.1 . .
Nd4 O4 Nd2 110.97(17) . .
Nd4 O4 Nd3 105.77(19) . .
Nd4 O4 H4 111.1 . .
Nd1 O1A Nd2 89.93(16) 2_556 2_556
C1A O1A Nd1 148.7(5) . 2_556
C1A O1A Nd2 88.1(5) . 2_556
C1A O2A Nd2 96.4(5) . 2_556
O1A C1A Nd2 67.3(4) . 2_556
O1A C1A O2A 124.0(7) . .
O1A C1A C2A 116.8(7) . .
O2A C1A Nd2 59.1(4) . 2_556
O2A C1A C2A 119.1(8) . .
C2A C1A Nd2 162.0(5) . 2_556
C3A C2A C1A 121.2(8) . .
C3A C2A C5A 116.5(7) . .
C5A C2A C1A 122.2(7) . .
C2A C3A H3A 119.8 . .
C2A C3A C4A 120.4(8) . .
C4A C3A H3A 119.8 . .
C3A C4A H4A 118.4 . .
N1A C4A C3A 123.2(8) . .
N1A C4A H4A 118.4 . .
C2A C5A H5A 119.9 . .
C6A C5A C2A 120.1(8) . .
C6A C5A H5A 119.9 . .
C5A C6A H6A 118.1 . .
N1A C6A C5A 123.8(9) . .
N1A C6A H6A 118.1 . .
C4A N1A Nd1 117.9(5) . .
C4A N1A C6A 115.9(7) . .
C6A N1A Nd1 126.1(6) . .
C1B O1B Nd1 133.0(5) . .
C1B O2B Nd4 140.9(5) . .
O1B C1B O2B 126.6(7) . .
O1B C1B C2B 118.5(6) . .
O2B C1B C2B 114.9(7) . .
C3B C2B C1B 120.9(7) . .
C5B C2B C1B 121.5(7) . .
C5B C2B C3B 117.6(8) . .
C2B C3B H3B 120.8 . .
C4B C3B C2B 118.3(8) . .
C4B C3B H3B 120.8 . .
C3B C4B H4B 118.1 . .
N1B C4B C3B 123.8(8) . .
N1B C4B H4B 118.1 . .
C2B C5B H5B 120.0 . .
C6B C5B C2B 120.0(8) . .
C6B C5B H5B 120.0 . .
C5B C6B H6B 118.7 . .
N1B C6B C5B 122.5(9) . .
N1B C6B H6B 118.7 . .
C6B N1B C4B 117.7(8) . .
C1C O1C Nd2 131.3(6) . .
C1C O2C Nd3 141.8(5) . .
O1C C1C O2C 125.8(8) . .
O1C C1C C2C 116.7(8) . .
O2C C1C C2C 117.5(8) . .
C3C C2C C1C 121.4(8) . .
C3C C2C C5C 117.9(8) . .
C5C C2C C1C 120.6(8) . .
C2C C3C H3C 120.4 . .
C2C C3C C4C 119.1(10) . .
C4C C3C H3C 120.4 . .
C3C C4C H4C 118.1 . .
N1C C4C C3C 123.8(11) . .
N1C C4C H4C 118.1 . .
C2C C5C H5C 120.2 . .
C2C C5C C6C 119.6(10) . .
C6C C5C H5C 120.2 . .
C5C C6C H6C 118.3 . .
N1C C6C C5C 123.4(9) . .
N1C C6C H6C 118.3 . .
C4C N1C C6C 116.0(9) . .
C1D O1D Nd3 138.2(5) . .
C1D O2D Nd4 124.1(7) . .
O1D C1D C2D 116.1(7) . .
O2D C1D O1D 124.6(8) . .
O2D C1D C2D 119.2(8) . .
C3D C2D C1D 120.1(7) . .
C5D C2D C1D 121.5(7) . .
C5D C2D C3D 118.3(7) . .
C2D C3D H3D 120.4 . .
C4D C3D C2D 119.1(8) . .
C4D C3D H3D 120.4 . .
C3D C4D H4D 118.3 . .
N1D C4D C3D 123.3(7) . .
N1D C4D H4D 118.3 . .
C2D C5D H5D 120.7 . .
C2D C5D C6D 118.5(8) . .
C6D C5D H5D 120.7 . .
C5D C6D H6D 118.1 . .
N1D C6D C5D 123.8(9) . .
N1D C6D H6D 118.1 . .
C6D N1D C4D 116.9(7) . .
C1E O1E Nd3 123.8(11) . .
O1E C1E C2E 115.8(12) . .
O1E C1E N2E 127.2(12) . .
N2E C1E C2E 116.3(13) . .
C3E C2E C1E 118.7(17) . .
C3E C2E C5E 124.6(17) . .
C5E C2E C1E 116.7(14) . .
C2E C3E H3E 122.7 . .
C2E C3E C4E 114.7(19) . .
C4E C3E H3E 122.7 . .
C3E C4E H4E 118.8 . .
N1E C4E C3E 122(2) . .
N1E C4E H4E 118.8 . .
C2E C5E H5E 122.3 . .
C2E C5E C6E 115.4(19) . .
C6E C5E H5E 122.3 . .
C5E C6E H6E 119.2 . .
N1E C6E C5E 122(2) . .
N1E C6E H6E 119.2 . .
C6E N1E C4E 121(2) . .
C1E N2E H2E1 120.0 . .
C1E N2E H2E2 120.0 . .
H2E1 N2E H2E2 120.0 . .
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 2.5882(4) . yes
Re1 Re4 2.5965(3) . yes
Re1 Re5 2.6107(4) . yes
Re1 Re6 2.6026(4) . yes
Re1 S1 2.4043(17) . yes
Re1 S4 2.4143(17) . yes
Re1 S5 2.4053(17) . yes
Re1 S8 2.4047(17) . yes
Re1 C1 2.104(8) . yes
Re2 Re3 2.5992(3) . yes
Re2 Re5 2.5944(4) . yes
Re2 Re6 2.5946(4) . yes
Re2 S1 2.4040(18) . yes
Re2 S2 2.3995(17) . yes
Re2 S5 2.3986(17) . yes
Re2 S6 2.3990(17) . yes
Re2 C2 2.082(7) . yes
Re3 Re4 2.5999(4) . yes
Re3 Re5 2.6088(4) . yes
Re3 Re6 2.6010(4) . yes
Re3 S2 2.3990(16) . yes
Re3 S3 2.4082(17) . yes
Re3 S6 2.4114(17) . yes
Re3 S7 2.4005(17) . yes
Re3 C3 2.124(8) . yes
Re4 Re5 2.6017(4) . yes
Re4 Re6 2.5988(4) . yes
Re4 S3 2.4080(17) . yes
Re4 S4 2.4099(18) . yes
Re4 S7 2.3993(18) . yes
Re4 S8 2.4069(17) . yes
Re4 C4 2.090(8) . yes
Re5 S1 2.4065(16) . yes
Re5 S2 2.4043(19) . yes
Re5 S3 2.4054(16) . yes
Re5 S4 2.4107(19) . yes
Re5 C5 2.116(7) . yes
Re6 S5 2.4035(16) . yes
Re6 S6 2.4051(19) . yes
Re6 S7 2.4008(16) . yes
Re6 S8 2.4016(19) . yes
Re6 C6 2.121(6) . yes
C1 N1 1.158(9) . ?
N1 Nd1 2.580(6) . yes
C2 N2 1.156(9) . ?
N2 Nd2 2.546(6) 1_565 yes
C3 N3 1.139(9) . ?
N3 Nd4 2.672(6) 4_585 yes
C4 N4 1.159(9) . ?
N4 Nd2 2.563(6) 4_575 yes
C5 N5 1.156(9) . ?
N5 Nd3 2.669(7) 3_676 yes
C6 N6 1.147(8) . ?
N6 Nd1 2.609(5) 2_556 yes
Nd1 Nd2 3.7400(5) . yes
Nd1 Nd3 4.0166(5) . yes
Nd1 Nd4 4.0490(5) . yes
Nd1 O1 2.435(4) . yes
Nd1 O2 2.438(4) . yes
Nd1 O3 2.533(5) . yes
Nd1 O1M 2.626(6) . yes
Nd1 O1A 2.552(6) 2_546 yes
Nd1 N1A 2.736(6) . yes
Nd1 O1B 2.414(5) . yes
Nd2 Nd3 3.9236(5) . yes
Nd2 O1 2.447(5) . yes
Nd2 O2 2.446(5) . yes
Nd2 O4 2.420(5) . yes
Nd2 O2M 2.582(8) . yes
Nd2 O1A 2.738(5) 2_546 yes
Nd2 O2A 2.561(5) 2_546 yes
Nd2 C1A 2.967(7) 2_546 ?
Nd2 O1C 2.389(5) . yes
Nd3 Nd4 3.8792(5) . yes
Nd3 O1 2.385(5) . yes
Nd3 O3 2.406(5) . yes
Nd3 O4 2.470(5) . yes
Nd3 O3M 2.531(7) . yes
Nd3 O2C 2.402(6) . yes
Nd3 O1D 2.330(6) . yes
Nd3 O1E 2.483(6) . yes
Nd4 O2 2.468(4) . yes
Nd4 O3 2.480(5) . yes
Nd4 O4 2.395(5) . yes
Nd4 O4M 2.499(6) . yes
Nd4 O5M 2.496(5) . yes
Nd4 O2B 2.377(5) . yes
Nd4 O2D 2.448(6) . yes
O1 H1 1.0000 . ?
O2 H2 1.0000 . ?
O3 H3 1.0000 . ?
O4 H4 1.0000 . ?
O1A C1A 1.237(9) . ?
O2A C1A 1.241(9) . ?
C1A C2A 1.519(10) . ?
C2A C3A 1.369(11) . ?
C2A C5A 1.380(12) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.387(10) . ?
C4A H4A 0.9500 . ?
C4A N1A 1.329(10) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.366(11) . ?
C6A H6A 0.9500 . ?
C6A N1A 1.345(10) . ?
O1B C1B 1.243(9) . ?
O2B C1B 1.258(9) . ?
C1B C2B 1.498(11) . ?
C2B C3B 1.405(11) . ?
C2B C5B 1.376(12) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.358(11) . ?
C4B H4B 0.9500 . ?
C4B N1B 1.334(11) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.369(12) . ?
C6B H6B 0.9500 . ?
C6B N1B 1.328(11) . ?
O1C C1C 1.247(10) . ?
O2C C1C 1.253(10) . ?
C1C C2C 1.497(11) . ?
C2C C3C 1.366(14) . ?
C2C C5C 1.386(12) . ?
C3C H3C 0.9500 . ?
C3C C4C 1.399(14) . ?
C4C H4C 0.9500 . ?
C4C N1C 1.344(13) . ?
C5C H5C 0.9500 . ?
C5C C6C 1.387(12) . ?
C6C H6C 0.9500 . ?
C6C N1C 1.345(14) . ?
O1D C1D 1.260(11) . ?
O2D C1D 1.221(10) . ?
C1D C2D 1.504(11) . ?
C2D C3D 1.387(10) . ?
C2D C5D 1.366(11) . ?
C3D H3D 0.9500 . ?
C3D C4D 1.367(11) . ?
C4D H4D 0.9500 . ?
C4D N1D 1.333(11) . ?
C5D H5D 0.9500 . ?
C5D C6D 1.381(12) . ?
C6D H6D 0.9500 . ?
C6D N1D 1.329(11) . ?
O1E C1E 1.230(9) . ?
C1E C2E 1.507(5) . ?
C1E N2E 1.304(9) . ?
C2E C3E 1.378(5) . ?
C2E C5E 1.380(5) . ?
C3E H3E 0.9500 . ?
C3E C4E 1.380(5) . ?
C4E H4E 0.9500 . ?
C4E N1E 1.332(5) . ?
C5E H5E 0.9500 . ?
C5E C6E 1.381(5) . ?
C6E H6E 0.9500 . ?
C6E N1E 1.330(5) . ?
N2E H2E1 0.8800 . ?
N2E H2E2 0.8800 . ?
O2W O2W 1.44(3) 3_667 ?
O5W O5W 1.68(4) 3_676 ?
