#------------------------------------------------------------------------------
#$Date: 2019-11-24 12:53:08 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237947 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/00/4350020.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_4350020
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 Ho4 N10 O23 Re6 S8'
_chemical_formula_weight         2944.13
_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                 110.435(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.5433(12)
_cell_length_b                   12.3603(6)
_cell_length_c                   23.5047(13)
_cell_measurement_reflns_used    13332
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      3.62
_cell_volume                     6137.2(6)
_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 0.986
_diffrn_measured_fraction_theta_max 0.842
_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  0.0329
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            34548
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.425
_diffrn_reflns_theta_min         3.225
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    17.218
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41776
_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    3.186
_exptl_crystal_description       block
_exptl_crystal_F_000             5288
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.445
_refine_diff_density_min         -2.329
_refine_diff_density_rms         0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         13011
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0341
_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)+(0.0247P)²+65.0800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0759
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12006
_reflns_number_total             13011
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9qi00339h2.cif
_cod_data_source_block           lit74Ho
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4350020
_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   0.076
_shelx_estimated_absorpt_t_max   0.182
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 0.30344(2) 1.09244(3) 0.57255(2) 0.00896(7) Uani 1 1 d . . .
Re2 Re 0.32530(2) 1.29867(3) 0.58765(2) 0.00861(7) Uani 1 1 d . . .
Re3 Re 0.22885(2) 1.33833(3) 0.48984(2) 0.00791(7) Uani 1 1 d . . .
Re4 Re 0.20667(2) 1.13110(3) 0.47448(2) 0.00774(7) Uani 1 1 d . . .
Re5 Re 0.31813(2) 1.20827(3) 0.48538(2) 0.00790(7) Uani 1 1 d . . .
Re6 Re 0.21402(2) 1.22314(3) 0.57646(2) 0.00877(7) Uani 1 1 d . . .
S1 S 0.40312(9) 1.17221(18) 0.57939(9) 0.0134(4) Uani 1 1 d . . .
S2 S 0.33408(9) 1.39935(17) 0.50346(9) 0.0121(4) Uani 1 1 d . . .
S3 S 0.22463(9) 1.24451(17) 0.39844(8) 0.0107(4) Uani 1 1 d . . .
S4 S 0.29394(9) 1.01734(17) 0.47481(9) 0.0124(4) Uani 1 1 d . . .
S5 S 0.30650(10) 1.18671(18) 0.66343(9) 0.0146(4) Uani 1 1 d . . .
S6 S 0.23861(9) 1.41328(17) 0.58683(9) 0.0135(4) Uani 1 1 d . . .
S7 S 0.12904(9) 1.25831(17) 0.48248(9) 0.0122(4) Uani 1 1 d . . .
S8 S 0.19729(9) 1.03171(17) 0.55909(9) 0.0130(4) Uani 1 1 d . . .
C1 C 0.3493(4) 0.9573(7) 0.6247(4) 0.0135(17) Uani 1 1 d . . .
N1 N 0.3757(3) 0.8886(6) 0.6569(3) 0.0195(16) Uani 1 1 d . . .
C2 C 0.3934(4) 1.3963(7) 0.6517(4) 0.0146(17) Uani 1 1 d . . .
N2 N 0.4306(3) 1.4483(6) 0.6862(3) 0.0170(16) Uani 1 1 d . . .
C3 C 0.1879(4) 1.4847(7) 0.4467(4) 0.0148(18) Uani 1 1 d . . .
N3 N 0.1648(4) 1.5654(7) 0.4268(3) 0.0216(17) Uani 1 1 d . . .
C4 C 0.1348(4) 1.0381(7) 0.4103(3) 0.0129(17) Uani 1 1 d . . .
N4 N 0.0930(3) 0.9950(6) 0.3748(3) 0.0145(15) Uani 1 1 d . . .
C5 C 0.3791(4) 1.2128(7) 0.4333(3) 0.0114(17) Uani 1 1 d . . .
N5 N 0.4129(3) 1.2245(6) 0.4065(3) 0.0180(16) Uani 1 1 d . . .
C6 C 0.1529(4) 1.2402(7) 0.6274(4) 0.0144(17) Uani 1 1 d . . .
N6 N 0.1184(4) 1.2569(6) 0.6527(3) 0.0212(17) Uani 1 1 d . . .
Ho1 Ho 0.41514(2) 0.79591(3) 0.75640(2) 0.01102(8) Uani 1 1 d . . .
Ho2 Ho 0.50770(2) 0.54357(3) 0.77588(2) 0.00827(8) Uani 1 1 d . . .
Ho3 Ho 0.53604(2) 0.75313(3) 0.67552(2) 0.01006(8) Uani 1 1 d . . .
Ho4 Ho 0.59117(2) 0.80544(3) 0.84660(2) 0.01148(8) Uani 1 1 d . . .
O1 O 0.4565(2) 0.6732(5) 0.7022(2) 0.0109(12) Uani 1 1 d . . .
H1 H 0.422701 0.640763 0.666457 0.013 Uiso 1 1 calc R U .
O2 O 0.4981(2) 0.7039(4) 0.8276(2) 0.0105(11) Uani 1 1 d . . .
H2 H 0.489245 0.688123 0.865613 0.013 Uiso 1 1 calc R U .
O3 O 0.5123(2) 0.8562(5) 0.7487(2) 0.0121(12) Uani 1 1 d . . .
H3 H 0.512229 0.935657 0.740655 0.015 Uiso 1 1 calc R U .
O4 O 0.5826(2) 0.6742(5) 0.7735(2) 0.0099(11) Uani 1 1 d . . .
H4 H 0.624497 0.640642 0.778806 0.012 Uiso 1 1 calc R U .
O1M O 0.4525(3) 0.7230(6) 0.5822(3) 0.0312(17) Uani 1 1 d . . .
O2M O 0.5091(3) 0.9359(6) 0.6360(3) 0.0290(16) Uani 1 1 d . . .
O3M O 0.6903(3) 0.7138(5) 0.8915(3) 0.0263(15) Uani 1 1 d . . .
O4M O 0.5916(3) 0.7433(7) 0.9428(3) 0.043(2) Uani 1 1 d . . .
O1A O 0.0866(3) 1.0257(5) 0.7031(3) 0.0238(15) Uani 1 1 d . . .
O2A O 0.1506(3) 1.1491(6) 0.7657(3) 0.0270(15) Uani 1 1 d . . .
C1A C 0.1406(4) 1.0634(8) 0.7344(4) 0.026(2) Uani 1 1 d . . .
C2A C 0.1986(4) 0.9996(8) 0.7366(4) 0.023(2) Uani 1 1 d . . .
C3A C 0.1961(4) 0.9188(9) 0.6970(5) 0.030(2) Uani 1 1 d . . .
H3A H 0.157315 0.898900 0.666405 0.036 Uiso 1 1 calc R U .
C4A C 0.2539(4) 0.8646(9) 0.7029(5) 0.029(2) Uani 1 1 d . . .
H4A H 0.252619 0.808611 0.674796 0.035 Uiso 1 1 calc R U .
C5A C 0.2551(4) 1.0265(9) 0.7812(5) 0.031(2) Uani 1 1 d . . .
H5A H 0.257296 1.084371 0.808427 0.037 Uiso 1 1 calc R U .
C6A C 0.3088(5) 0.9672(8) 0.7855(4) 0.027(2) Uani 1 1 d . . .
H6A H 0.347212 0.982329 0.817761 0.033 Uiso 1 1 calc R U .
N1A N 0.3084(4) 0.8872(7) 0.7445(3) 0.0247(18) Uani 1 1 d . . .
O1B O 0.4376(3) 0.9573(5) 0.8073(3) 0.0262(15) Uani 1 1 d . . .
O2B O 0.5398(3) 0.9521(6) 0.8665(3) 0.0292(16) Uani 1 1 d . . .
C1B C 0.4918(4) 1.0026(8) 0.8341(4) 0.025(2) Uani 1 1 d . . .
C2B C 0.4951(4) 1.1216(8) 0.8229(4) 0.026(2) Uani 1 1 d . . .
C3B C 0.4416(5) 1.1847(8) 0.8048(5) 0.028(2) Uani 1 1 d . . .
H3B H 0.401495 1.154354 0.800350 0.033 Uiso 1 1 calc R U .
C4B C 0.4473(5) 1.2948(9) 0.7930(5) 0.032(2) Uani 1 1 d . . .
H4B H 0.409915 1.337469 0.779207 0.038 Uiso 1 1 calc R U .
C5B C 0.5544(5) 1.1695(8) 0.8277(4) 0.024(2) Uani 1 1 d . . .
H5B H 0.592447 1.128489 0.839399 0.029 Uiso 1 1 calc R U .
C6B C 0.5536(4) 1.2791(9) 0.8144(4) 0.027(2) Uani 1 1 d . . .
H6B H 0.592289 1.311108 0.815313 0.033 Uiso 1 1 calc R U .
N1B N 0.5030(3) 1.3428(6) 0.8004(3) 0.0204(17) Uani 1 1 d . . .
O1C O 0.5682(3) 0.4570(5) 0.7284(3) 0.0200(13) Uani 1 1 d . . .
O2C O 0.5621(3) 0.5779(5) 0.6555(3) 0.0213(14) Uani 1 1 d . . .
C1C C 0.5797(4) 0.4885(8) 0.6826(4) 0.0196(19) Uani 1 1 d . . .
C2C C 0.6187(4) 0.4144(8) 0.6592(4) 0.022(2) Uani 1 1 d . . .
C3C C 0.6323(5) 0.3105(8) 0.6813(5) 0.029(2) Uani 1 1 d . . .
H3C H 0.615548 0.282847 0.710217 0.035 Uiso 1 1 calc R U .
C4C C 0.6714(5) 0.2468(9) 0.6599(5) 0.035(3) Uani 1 1 d . . .
H4C H 0.679417 0.174526 0.674242 0.041 Uiso 1 1 calc R U .
C5C C 0.6437(5) 0.4502(9) 0.6157(4) 0.027(2) Uani 1 1 d . . .
H5C H 0.633656 0.520142 0.598297 0.032 Uiso 1 1 calc R U .
C6C C 0.6836(5) 0.3821(9) 0.5983(5) 0.032(2) Uani 1 1 d . . .
H6C H 0.701042 0.407908 0.569525 0.039 Uiso 1 1 calc R U .
N1C N 0.6985(4) 0.2813(7) 0.6204(4) 0.030(2) Uani 1 1 d . . .
O1D O 0.6315(3) 0.8374(5) 0.7126(3) 0.0162(13) Uani 1 1 d . . .
O2D O 0.6469(3) 0.9122(6) 0.8027(3) 0.0259(15) Uani 1 1 d . . .
N1D N 0.8025(3) 1.1027(7) 0.7311(3) 0.0226(17) Uani 1 1 d . . .
C1D C 0.6581(4) 0.9025(7) 0.7548(4) 0.0152(18) Uani 1 1 d . . .
C2D C 0.7078(4) 0.9748(7) 0.7467(4) 0.0159(18) Uani 1 1 d . . .
C3D C 0.7303(4) 0.9550(7) 0.6993(4) 0.0184(19) Uani 1 1 d . . .
H3D H 0.713107 0.898133 0.671147 0.022 Uiso 1 1 calc R U .
C4D C 0.7780(4) 1.0200(8) 0.6943(4) 0.024(2) Uani 1 1 d . . .
H4D H 0.794186 1.004754 0.662870 0.029 Uiso 1 1 calc R U .
C5D C 0.7332(4) 1.0602(8) 0.7853(4) 0.022(2) Uani 1 1 d . . .
H5D H 0.718430 1.076529 0.817570 0.026 Uiso 1 1 calc R U .
C6D C 0.7802(4) 1.1212(8) 0.7766(4) 0.024(2) Uani 1 1 d . . .
H6D H 0.797875 1.179128 0.803852 0.028 Uiso 1 1 calc R U .
O1W O 0.3400(4) 0.6430(6) 0.5831(3) 0.0408(19) Uani 1 1 d . . .
O2W O 0.7342(5) 0.7283(8) 1.0309(4) 0.055(3) Uani 0.875 1 d . U P
O3W O 0.4852(5) 0.6047(9) 0.9404(4) 0.056(3) Uani 0.875 1 d . U P
O4W O 0.4690(6) 0.7464(12) 0.4728(5) 0.067(4) Uani 0.75 1 d . U P
O5W O 0.4759(6) 1.3740(11) 0.9359(5) 0.060(3) Uani 0.75 1 d . . P
O6W O 0.4876(8) 0.4733(17) 0.5413(8) 0.052(4) Uani 0.5 1 d . U P
O7W O 0.5748(9) 1.0511(15) 0.5766(9) 0.057(5) Uani 0.5 1 d . U P
O8W O 0.6303(9) 0.7931(18) 1.0738(11) 0.084(7) Uani 0.5 1 d . . P
O9W O 0.5628(11) 0.958(2) 1.0040(10) 0.087(7) Uani 0.5 1 d . U P
O10W O 0.5322(16) 1.013(3) 0.5360(14) 0.045(8) Uani 0.25 1 d . U P
O11W O 0.4908(14) 0.397(3) 0.5538(14) 0.059(8) Uani 0.3 1 d . U P
O12W O 0.561(2) 1.009(4) 1.035(2) 0.059(12) Uani 0.2 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 0.0033 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'
Ho Ho -0.2175 4.6783 '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 90.071(14) . .
Re2 Re1 Re5 59.968(12) . .
Re2 Re1 Re6 59.979(12) . .
Re4 Re1 Re5 60.142(12) . .
Re4 Re1 Re6 59.954(12) . .
Re6 Re1 Re5 89.966(14) . .
S1 Re1 Re2 57.36(5) . .
S1 Re1 Re4 117.23(5) . .
S1 Re1 Re5 57.12(5) . .
S1 Re1 Re6 117.29(5) . .
S1 Re1 S4 89.52(7) . .
S1 Re1 S5 90.32(7) . .
S1 Re1 S8 173.08(7) . .
S4 Re1 Re2 117.16(5) . .
S4 Re1 Re4 57.36(5) . .
S4 Re1 Re5 57.23(5) . .
S4 Re1 Re6 117.26(5) . .
S4 Re1 S8 90.07(7) . .
S5 Re1 Re2 57.29(5) . .
S5 Re1 Re4 116.81(5) . .
S5 Re1 Re5 117.20(5) . .
S5 Re1 Re6 56.88(5) . .
S5 Re1 S4 173.01(7) . .
S5 Re1 S8 89.25(7) . .
S8 Re1 Re2 117.00(5) . .
S8 Re1 Re4 57.13(5) . .
S8 Re1 Re5 117.22(5) . .
S8 Re1 Re6 57.06(5) . .
C1 Re1 Re2 131.7(2) . .
C1 Re1 Re4 138.2(2) . .
C1 Re1 Re5 135.8(2) . .
C1 Re1 Re6 134.0(2) . .
C1 Re1 S1 91.7(2) . .
C1 Re1 S4 96.4(2) . .
C1 Re1 S5 90.6(2) . .
C1 Re1 S8 95.2(2) . .
Re1 Re2 Re3 90.224(13) . .
Re1 Re2 Re5 60.332(12) . .
Re1 Re2 Re6 60.251(12) . .
Re3 Re2 Re5 60.104(12) . .
Re3 Re2 Re6 59.956(12) . .
Re6 Re2 Re5 90.332(14) . .
S1 Re2 Re1 57.36(5) . .
S1 Re2 Re3 117.32(5) . .
S1 Re2 Re5 57.26(5) . .
S1 Re2 Re6 117.56(5) . .
S1 Re2 S6 173.38(7) . .
S2 Re2 Re1 117.51(5) . .
S2 Re2 Re3 57.20(5) . .
S2 Re2 Re5 57.22(5) . .
S2 Re2 Re6 117.13(5) . .
S2 Re2 S1 89.89(7) . .
S2 Re2 S5 173.32(7) . .
S2 Re2 S6 89.35(7) . .
S5 Re2 Re1 57.51(5) . .
S5 Re2 Re3 116.97(5) . .
S5 Re2 Re5 117.78(5) . .
S5 Re2 Re6 57.04(5) . .
S5 Re2 S1 90.45(7) . .
S5 Re2 S6 89.54(7) . .
S6 Re2 Re1 117.48(5) . .
S6 Re2 Re3 57.07(5) . .
S6 Re2 Re5 117.15(5) . .
S6 Re2 Re6 57.27(5) . .
C2 Re2 Re1 135.5(2) . .
C2 Re2 Re3 134.2(2) . .
C2 Re2 Re5 134.3(2) . .
C2 Re2 Re6 135.4(2) . .
C2 Re2 S1 93.4(2) . .
C2 Re2 S2 92.5(2) . .
C2 Re2 S5 94.2(2) . .
C2 Re2 S6 93.2(2) . .
Re2 Re3 Re4 89.885(14) . .
Re2 Re3 Re5 60.017(12) . .
Re5 Re3 Re4 60.171(12) . .
Re6 Re3 Re2 60.061(12) . .
Re6 Re3 Re4 60.015(12) . .
Re6 Re3 Re5 90.343(14) . .
S2 Re3 Re2 57.27(5) . .
S2 Re3 Re4 117.33(5) . .
S2 Re3 Re5 57.21(5) . .
S2 Re3 Re6 117.30(5) . .
S2 Re3 S3 89.98(7) . .
S2 Re3 S7 173.29(7) . .
S3 Re3 Re2 117.21(5) . .
S3 Re3 Re4 57.28(5) . .
S3 Re3 Re5 57.24(5) . .
S3 Re3 Re6 117.26(5) . .
S6 Re3 Re2 57.43(5) . .
S6 Re3 Re4 117.39(5) . .
S6 Re3 Re5 117.43(5) . .
S6 Re3 Re6 57.42(5) . .
S6 Re3 S2 89.62(7) . .
S6 Re3 S3 173.45(7) . .
S6 Re3 S7 90.01(7) . .
S7 Re3 Re2 117.26(5) . .
S7 Re3 Re4 57.18(5) . .
S7 Re3 Re5 117.33(5) . .
S7 Re3 Re6 57.25(5) . .
S7 Re3 S3 89.62(7) . .
C3 Re3 Re2 132.3(2) . .
C3 Re3 Re4 137.8(2) . .
C3 Re3 Re5 136.1(2) . .
C3 Re3 Re6 133.5(2) . .
C3 Re3 S2 92.3(2) . .
C3 Re3 S3 96.3(2) . .
C3 Re3 S6 90.3(2) . .
C3 Re3 S7 94.4(2) . .
Re1 Re4 Re3 89.819(14) . .
Re1 Re4 Re5 60.084(12) . .
Re1 Re4 Re6 60.102(12) . .
Re3 Re4 Re5 59.837(12) . .
Re6 Re4 Re3 59.789(12) . .
Re6 Re4 Re5 90.018(14) . .
S3 Re4 Re1 117.16(5) . .
S3 Re4 Re3 57.26(5) . .
S3 Re4 Re5 57.11(5) . .
S3 Re4 Re6 117.02(5) . .
S3 Re4 S4 89.62(7) . .
S4 Re4 Re1 57.39(5) . .
S4 Re4 Re3 117.01(5) . .
S4 Re4 Re5 57.22(5) . .
S4 Re4 Re6 117.45(5) . .
S7 Re4 Re1 117.22(5) . .
S7 Re4 Re3 57.17(5) . .
S7 Re4 Re5 116.98(5) . .
S7 Re4 Re6 57.16(5) . .
S7 Re4 S3 89.60(7) . .
S7 Re4 S4 173.13(7) . .
S7 Re4 S8 89.59(7) . .
S8 Re4 Re1 57.57(5) . .
S8 Re4 Re3 117.00(5) . .
S8 Re4 Re5 117.61(5) . .
S8 Re4 Re6 57.24(5) . .
S8 Re4 S3 173.24(7) . .
S8 Re4 S4 90.38(7) . .
C4 Re4 Re1 136.4(2) . .
C4 Re4 Re3 133.7(2) . .
C4 Re4 Re5 137.3(2) . .
C4 Re4 Re6 132.6(2) . .
C4 Re4 S3 94.1(2) . .
C4 Re4 S4 96.1(2) . .
C4 Re4 S7 90.8(2) . .
C4 Re4 S8 92.6(2) . .
Re1 Re5 Re4 59.774(12) . .
Re2 Re5 Re1 59.700(12) . .
Re2 Re5 Re3 59.879(13) . .
Re2 Re5 Re4 89.703(14) . .
Re3 Re5 Re1 89.729(14) . .
Re3 Re5 Re4 59.992(12) . .
S1 Re5 Re1 57.12(5) . .
S1 Re5 Re2 57.26(5) . .
S1 Re5 Re3 117.10(5) . .
S1 Re5 Re4 116.87(5) . .
S1 Re5 S3 173.00(7) . .
S1 Re5 S4 89.56(7) . .
S2 Re5 Re1 116.84(5) . .
S2 Re5 Re2 57.19(5) . .
S2 Re5 Re3 57.11(5) . .
S2 Re5 Re4 117.05(5) . .
S2 Re5 S1 89.86(7) . .
S2 Re5 S3 89.99(7) . .
S2 Re5 S4 172.92(7) . .
S3 Re5 Re1 116.98(5) . .
S3 Re5 Re2 117.19(5) . .
S3 Re5 Re3 57.36(5) . .
S3 Re5 Re4 57.24(5) . .
S3 Re5 S4 89.72(7) . .
S4 Re5 Re1 57.28(5) . .
S4 Re5 Re2 116.95(5) . .
S4 Re5 Re3 117.19(5) . .
S4 Re5 Re4 57.24(5) . .
C5 Re5 Re1 138.3(2) . .
C5 Re5 Re2 132.3(2) . .
C5 Re5 Re3 131.9(2) . .
C5 Re5 Re4 137.9(2) . .
C5 Re5 S1 93.8(2) . .
C5 Re5 S2 89.4(2) . .
C5 Re5 S3 93.2(2) . .
C5 Re5 S4 97.7(2) . .
Re2 Re6 Re1 59.771(12) . .
Re2 Re6 Re4 89.945(14) . .
Re3 Re6 Re1 89.962(14) . .
Re3 Re6 Re2 59.983(12) . .
Re3 Re6 Re4 60.196(12) . .
Re4 Re6 Re1 59.944(12) . .
S5 Re6 Re1 57.42(5) . .
S5 Re6 Re2 57.37(5) . .
S5 Re6 Re3 117.33(5) . .
S5 Re6 Re4 117.34(5) . .
S5 Re6 S6 89.78(7) . .
S5 Re6 S7 173.45(7) . .
S5 Re6 S8 89.89(7) . .
S6 Re6 Re1 117.04(5) . .
S6 Re6 Re2 57.31(5) . .
S6 Re6 Re3 57.09(5) . .
S6 Re6 Re4 117.24(5) . .
S6 Re6 S8 173.31(7) . .
S7 Re6 Re1 117.19(5) . .
S7 Re6 Re2 117.30(5) . .
S7 Re6 Re3 57.36(5) . .
S7 Re6 Re4 57.29(5) . .
S7 Re6 S6 89.88(7) . .
S7 Re6 S8 89.68(7) . .
S8 Re6 Re1 57.52(5) . .
S8 Re6 Re2 117.26(5) . .
S8 Re6 Re3 117.42(5) . .
S8 Re6 Re4 57.26(5) . .
C6 Re6 Re1 137.8(2) . .
C6 Re6 Re2 134.3(2) . .
C6 Re6 Re3 132.2(2) . .
C6 Re6 Re4 135.7(2) . .
C6 Re6 S5 94.6(2) . .
C6 Re6 S6 91.0(2) . .
C6 Re6 S7 92.0(2) . .
C6 Re6 S8 95.7(2) . .
Re1 S1 Re2 65.28(5) . .
Re5 S1 Re1 65.75(5) . .
Re5 S1 Re2 65.48(5) . .
Re2 S2 Re5 65.59(5) . .
Re3 S2 Re2 65.53(5) . .
Re3 S2 Re5 65.68(5) . .
Re3 S3 Re4 65.46(5) . .
Re5 S3 Re3 65.40(5) . .
Re5 S3 Re4 65.64(5) . .
Re4 S4 Re1 65.25(5) . .
Re5 S4 Re1 65.49(5) . .
Re5 S4 Re4 65.55(5) . .
Re2 S5 Re1 65.20(5) . .
Re6 S5 Re1 65.70(5) . .
Re6 S5 Re2 65.58(5) . .
Re3 S6 Re2 65.50(5) . .
Re3 S6 Re6 65.49(5) . .
Re6 S6 Re2 65.42(5) . .
Re3 S7 Re4 65.64(5) . .
Re6 S7 Re3 65.39(5) . .
Re6 S7 Re4 65.56(5) . .
Re4 S8 Re1 65.30(5) . .
Re6 S8 Re1 65.42(5) . .
Re6 S8 Re4 65.50(5) . .
N1 C1 Re1 174.9(7) . .
C1 N1 Ho1 153.2(7) . .
N2 C2 Re2 179.4(8) . .
C2 N2 Ho2 169.9(7) . 1_565
N3 C3 Re3 175.4(7) . .
C3 N3 Ho4 156.9(7) . 4_585
N4 C4 Re4 174.6(7) . .
C4 N4 Ho2 159.5(6) . 4_575
N5 C5 Re5 174.0(8) . .
C5 N5 Ho3 166.3(6) . 3_676
N6 C6 Re6 174.8(8) . .
C6 N6 Ho1 156.8(7) . 2_556
N1 Ho1 N6 140.0(2) . 2_546
N1 Ho1 Ho2 120.64(18) . .
N1 Ho1 Ho3 71.39(17) . .
N1 Ho1 Ho4 118.34(16) . .
N1 Ho1 N1A 71.5(2) . .
N6 Ho1 Ho2 93.25(17) 2_546 .
N6 Ho1 Ho3 148.55(17) 2_546 .
N6 Ho1 Ho4 95.54(17) 2_546 .
N6 Ho1 N1A 68.6(2) 2_546 .
Ho2 Ho1 Ho3 58.687(10) . .
Ho2 Ho1 Ho4 61.382(10) . .
Ho4 Ho1 Ho3 59.954(10) . .
O1 Ho1 N1 82.4(2) . .
O1 Ho1 N6 128.1(2) . 2_546
O1 Ho1 Ho2 38.29(13) . .
O1 Ho1 Ho3 33.99(13) . .
O1 Ho1 Ho4 77.83(12) . .
O1 Ho1 O3 67.28(19) . .
O1 Ho1 N1A 138.4(2) . .
O2 Ho1 N1 147.2(2) . .
O2 Ho1 N6 72.8(2) . 2_546
O2 Ho1 Ho2 38.70(13) . .
O2 Ho1 Ho3 76.06(13) . .
O2 Ho1 Ho4 36.03(13) . .
O2 Ho1 O1 72.88(18) . .
O2 Ho1 O3 71.22(19) . .
O2 Ho1 N1A 140.9(2) . .
O3 Ho1 N1 79.6(2) . .
O3 Ho1 N6 132.4(2) . 2_546
O3 Ho1 Ho2 77.21(14) . .
O3 Ho1 Ho3 34.85(13) . .
O3 Ho1 Ho4 38.90(13) . .
O3 Ho1 N1A 134.6(2) . .
O2A Ho1 N1 99.3(2) 2_546 .
O2A Ho1 N6 71.4(2) 2_546 2_546
O2A Ho1 Ho2 69.57(17) 2_546 .
O2A Ho1 Ho3 106.99(16) 2_546 .
O2A Ho1 Ho4 128.39(17) 2_546 .
O2A Ho1 O1 73.5(2) 2_546 .
O2A Ho1 O2 94.0(2) 2_546 .
O2A Ho1 O3 140.6(2) 2_546 .
O2A Ho1 N1A 79.4(3) 2_546 .
O2A Ho1 O1B 144.9(2) 2_546 .
N1A Ho1 Ho2 147.91(18) . .
N1A Ho1 Ho3 142.85(16) . .
N1A Ho1 Ho4 143.17(19) . .
O1B Ho1 N1 91.8(3) . .
O1B Ho1 N6 78.7(2) . 2_546
O1B Ho1 Ho2 131.22(16) . .
O1B Ho1 Ho3 108.11(16) . .
O1B Ho1 Ho4 71.55(16) . .
O1B Ho1 O1 141.3(2) . .
O1B Ho1 O2 94.3(2) . .
O1B Ho1 O3 74.1(2) . .
O1B Ho1 N1A 72.8(2) . .
N2 Ho2 Ho1 95.54(17) 1_545 .
N2 Ho2 Ho3 90.94(16) 1_545 .
N2 Ho2 Ho4 148.75(17) 1_545 .
N2 Ho2 N1B 70.3(2) 1_545 1_545
N4 Ho2 N2 141.0(2) 4_676 1_545
N4 Ho2 Ho1 119.74(16) 4_676 .
N4 Ho2 Ho3 118.66(16) 4_676 .
N4 Ho2 Ho4 69.75(16) 4_676 .
N4 Ho2 N1B 71.5(2) 4_676 1_545
Ho1 Ho2 Ho3 63.003(10) . .
Ho1 Ho2 Ho4 60.614(11) . .
Ho3 Ho2 Ho4 61.093(10) . .
O1 Ho2 N2 71.5(2) . 1_545
O1 Ho2 N4 147.2(2) . 4_676
O1 Ho2 Ho1 38.78(12) . .
O1 Ho2 Ho3 37.07(13) . .
O1 Ho2 Ho4 77.47(13) . .
O1 Ho2 O2 72.47(18) . .
O1 Ho2 O4 71.65(18) . .
O1 Ho2 O1A 88.4(2) . 2_546
O1 Ho2 N1B 141.3(2) . 1_545
O2 Ho2 N2 131.4(2) . 1_545
O2 Ho2 N4 82.0(2) . 4_676
O2 Ho2 Ho1 37.76(12) . .
O2 Ho2 Ho3 79.02(13) . .
O2 Ho2 Ho4 35.83(13) . .
O2 Ho2 N1B 132.5(2) . 1_545
O4 Ho2 N2 126.6(2) . 1_545
O4 Ho2 N4 80.0(2) . 4_676
O4 Ho2 Ho1 78.22(13) . .
O4 Ho2 Ho3 38.75(12) . .
O4 Ho2 Ho4 34.85(13) . .
O4 Ho2 O2 68.48(18) . .
O4 Ho2 O1A 141.0(2) . 2_546
O4 Ho2 N1B 139.3(2) . 1_545
O1A Ho2 N2 73.8(2) 2_546 1_545
O1A Ho2 N4 104.2(2) 2_546 4_676
O1A Ho2 Ho1 65.98(17) 2_546 .
O1A Ho2 Ho3 124.62(17) 2_546 .
O1A Ho2 Ho4 109.38(16) 2_546 .
O1A Ho2 O2 73.8(2) 2_546 .
O1A Ho2 N1B 75.5(2) 2_546 1_545
N1B Ho2 Ho1 141.41(16) 1_545 .
N1B Ho2 Ho3 148.35(18) 1_545 .
N1B Ho2 Ho4 140.95(17) 1_545 .
O1C Ho2 N2 74.3(2) . 1_545
O1C Ho2 N4 88.2(2) . 4_676
O1C Ho2 Ho1 137.42(15) . .
O1C Ho2 Ho3 75.71(15) . .
O1C Ho2 Ho4 108.58(15) . .
O1C Ho2 O1 100.4(2) . .
O1C Ho2 O2 144.1(2) . .
O1C Ho2 O4 75.9(2) . .
O1C Ho2 O1A 142.0(2) . 2_546
O1C Ho2 N1B 74.8(2) . 1_545
N5 Ho3 Ho1 158.00(16) 3_676 .
N5 Ho3 Ho2 140.43(17) 3_676 .
N5 Ho3 Ho4 134.50(16) 3_676 .
Ho2 Ho3 Ho1 58.310(10) . .
Ho2 Ho3 Ho4 60.931(10) . .
Ho4 Ho3 Ho1 59.078(10) . .
O1 Ho3 N5 146.7(2) . 3_676
O1 Ho3 Ho1 34.93(13) . .
O1 Ho3 Ho2 37.65(13) . .
O1 Ho3 Ho4 77.65(13) . .
O1 Ho3 O3 68.74(19) . .
O1 Ho3 O4 71.63(18) . .
O1 Ho3 O1M 75.1(2) . .
O1 Ho3 O2M 112.6(2) . .
O1 Ho3 O2C 86.1(2) . .
O3 Ho3 N5 139.8(2) . 3_676
O3 Ho3 Ho1 35.42(13) . .
O3 Ho3 Ho2 77.23(14) . .
O3 Ho3 Ho4 38.00(13) . .
O3 Ho3 O4 69.49(19) . .
O3 Ho3 O1M 116.9(2) . .
O3 Ho3 O2M 71.7(2) . .
O4 Ho3 N5 127.3(2) . 3_676
O4 Ho3 Ho1 74.22(12) . .
O4 Ho3 Ho2 38.14(13) . .
O4 Ho3 Ho4 35.00(13) . .
O4 Ho3 O2M 135.7(2) . .
O1M Ho3 N5 75.1(2) . 3_676
O1M Ho3 Ho1 90.47(16) . .
O1M Ho3 Ho2 102.81(17) . .
O1M Ho3 Ho4 149.46(16) . .
O1M Ho3 O4 140.4(2) . .
O1M Ho3 O2M 77.3(3) . .
O2M Ho3 N5 74.5(2) . 3_676
O2M Ho3 Ho1 86.34(15) . .
O2M Ho3 Ho2 144.60(15) . .
O2M Ho3 Ho4 100.98(16) . .
O2C Ho3 N5 74.9(2) . 3_676
O2C Ho3 Ho1 119.77(15) . .
O2C Ho3 Ho2 65.88(15) . .
O2C Ho3 Ho4 110.86(15) . .
O2C Ho3 O3 142.1(2) . .
O2C Ho3 O4 76.0(2) . .
O2C Ho3 O1M 80.9(2) . .
O2C Ho3 O2M 146.1(2) . .
O1D Ho3 N5 68.2(2) . 3_676
O1D Ho3 Ho1 119.01(15) . .
O1D Ho3 Ho2 115.28(15) . .
O1D Ho3 Ho4 66.63(14) . .
O1D Ho3 O1 144.15(19) . .
O1D Ho3 O3 84.2(2) . .
O1D Ho3 O4 77.22(19) . .
O1D Ho3 O1M 140.1(2) . .
O1D Ho3 O2M 78.3(2) . .
O1D Ho3 O2C 103.3(2) . .
N3 Ho4 Ho1 135.05(17) 4_686 .
N3 Ho4 Ho2 159.13(18) 4_686 .
N3 Ho4 Ho3 139.60(17) 4_686 .
Ho1 Ho4 Ho2 58.004(10) . .
Ho1 Ho4 Ho3 60.968(11) . .
Ho2 Ho4 Ho3 57.976(10) . .
O2 Ho4 N3 140.6(2) . 4_686
O2 Ho4 Ho1 35.57(13) . .
O2 Ho4 Ho2 36.24(13) . .
O2 Ho4 Ho3 76.66(13) . .
O2 Ho4 O3 69.58(18) . .
O2 Ho4 O3M 117.7(2) . .
O2 Ho4 O4M 73.5(2) . .
O3 Ho4 N3 126.8(2) . 4_686
O3 Ho4 Ho1 37.60(12) . .
O3 Ho4 Ho2 73.88(13) . .
O3 Ho4 Ho3 36.15(13) . .
O4 Ho4 N3 147.0(2) . 4_686
O4 Ho4 Ho1 76.33(13) . .
O4 Ho4 Ho2 35.37(13) . .
O4 Ho4 Ho3 36.07(13) . .
O4 Ho4 O2 69.36(18) . .
O4 Ho4 O3 68.75(18) . .
O4 Ho4 O3M 79.6(2) . .
O4 Ho4 O4M 116.6(3) . .
O3M Ho4 N3 73.0(2) . 4_686
O3M Ho4 Ho1 149.82(16) . .
O3M Ho4 Ho2 91.90(16) . .
O3M Ho4 Ho3 107.05(16) . .
O3M Ho4 O3 142.6(2) . .
O4M Ho4 N3 73.6(3) . 4_686
O4M Ho4 Ho1 100.19(18) . .
O4M Ho4 Ho2 88.7(2) . .
O4M Ho4 Ho3 146.5(2) . .
O4M Ho4 O3 137.3(2) . .
O4M Ho4 O3M 74.7(3) . .
O2B Ho4 N3 66.6(2) . 4_686
O2B Ho4 Ho1 68.46(17) . .
O2B Ho4 Ho2 123.57(18) . .
O2B Ho4 Ho3 110.32(16) . .
O2B Ho4 O2 88.8(2) . .
O2B Ho4 O3 74.7(2) . .
O2B Ho4 O4 142.0(2) . .
O2B Ho4 O3M 138.3(2) . .
O2B Ho4 O4M 84.0(3) . .
O2B Ho4 O2D 91.9(3) . .
O2D Ho4 N3 70.2(2) . 4_686
O2D Ho4 Ho1 113.32(16) . .
O2D Ho4 Ho2 123.64(16) . .
O2D Ho4 Ho3 69.71(15) . .
O2D Ho4 O2 144.3(2) . .
O2D Ho4 O3 76.3(2) . .
O2D Ho4 O4 89.2(2) . .
O2D Ho4 O3M 84.1(2) . .
O2D Ho4 O4M 142.0(2) . .
Ho1 O1 H1 112.3 . .
Ho2 O1 Ho1 102.9(2) . .
Ho2 O1 H1 112.3 . .
Ho3 O1 Ho1 111.1(2) . .
Ho3 O1 Ho2 105.3(2) . .
Ho3 O1 H1 112.3 . .
Ho1 O2 Ho2 103.5(2) . .
Ho1 O2 Ho4 108.4(2) . .
Ho1 O2 H2 112.2 . .
Ho2 O2 H2 112.2 . .
Ho4 O2 Ho2 107.9(2) . .
Ho4 O2 H2 112.2 . .
Ho1 O3 Ho4 103.5(2) . .
Ho1 O3 H3 112.4 . .
Ho3 O3 Ho1 109.7(2) . .
Ho3 O3 Ho4 105.8(2) . .
Ho3 O3 H3 112.4 . .
Ho4 O3 H3 112.4 . .
Ho2 O4 Ho3 103.11(19) . .
Ho2 O4 H4 111.6 . .
Ho3 O4 H4 111.6 . .
Ho4 O4 Ho2 109.8(2) . .
Ho4 O4 Ho3 108.9(2) . .
Ho4 O4 H4 111.6 . .
C1A O1A Ho2 126.5(6) . 2_556
C1A O2A Ho1 124.3(6) . 2_556
O1A C1A C2A 118.0(9) . .
O2A C1A O1A 125.9(9) . .
O2A C1A C2A 116.1(8) . .
C3A C2A C1A 122.3(9) . .
C3A C2A C5A 120.4(9) . .
C5A C2A C1A 117.3(9) . .
C2A C3A H3A 121.2 . .
C2A C3A C4A 117.5(9) . .
C4A C3A H3A 121.2 . .
C3A C4A H4A 118.0 . .
N1A C4A C3A 124.0(10) . .
N1A C4A H4A 118.0 . .
C2A C5A H5A 120.7 . .
C2A C5A C6A 118.6(10) . .
C6A C5A H5A 120.7 . .
C5A C6A H6A 118.8 . .
N1A C6A C5A 122.4(9) . .
N1A C6A H6A 118.8 . .
C4A N1A Ho1 125.8(7) . .
C4A N1A C6A 116.9(8) . .
C6A N1A Ho1 117.3(6) . .
C1B O1B Ho1 129.2(6) . .
C1B O2B Ho4 131.6(6) . .
O1B C1B C2B 115.9(9) . .
O2B C1B O1B 123.3(9) . .
O2B C1B C2B 120.8(9) . .
C3B C2B C1B 121.2(9) . .
C3B C2B C5B 119.0(9) . .
C5B C2B C1B 119.7(8) . .
C2B C3B H3B 120.6 . .
C2B C3B C4B 118.7(9) . .
C4B C3B H3B 120.6 . .
C3B C4B H4B 118.4 . .
N1B C4B C3B 123.2(9) . .
N1B C4B H4B 118.4 . .
C2B C5B H5B 121.7 . .
C6B C5B C2B 116.6(9) . .
C6B C5B H5B 121.7 . .
C5B C6B H6B 117.4 . .
N1B C6B C5B 125.1(9) . .
N1B C6B H6B 117.4 . .
C4B N1B Ho2 120.6(6) . 1_565
C6B N1B Ho2 122.0(6) . 1_565
C6B N1B C4B 116.9(8) . .
C1C O1C Ho2 127.3(6) . .
C1C O2C Ho3 139.8(6) . .
O1C C1C O2C 125.5(8) . .
O1C C1C C2C 116.6(8) . .
O2C C1C C2C 117.9(8) . .
C3C C2C C1C 120.8(8) . .
C3C C2C C5C 118.3(9) . .
C5C C2C C1C 120.8(9) . .
C2C C3C H3C 120.8 . .
C2C C3C C4C 118.3(9) . .
C4C C3C H3C 120.8 . .
C3C C4C H4C 117.8 . .
N1C C4C C3C 124.3(10) . .
N1C C4C H4C 117.8 . .
C2C C5C H5C 120.4 . .
C6C C5C C2C 119.3(9) . .
C6C C5C H5C 120.4 . .
C5C C6C H6C 118.4 . .
N1C C6C C5C 123.1(9) . .
N1C C6C H6C 118.4 . .
C4C N1C C6C 116.5(9) . .
C1D O1D Ho3 136.4(5) . .
C1D O2D Ho4 131.9(6) . .
C4D N1D C6D 117.5(8) . .
O1D C1D C2D 117.1(7) . .
O2D C1D O1D 125.8(8) . .
O2D C1D C2D 117.1(8) . .
C3D C2D C1D 119.5(8) . .
C5D C2D C1D 122.1(7) . .
C5D C2D C3D 118.4(8) . .
C2D C3D H3D 120.8 . .
C4D C3D C2D 118.5(8) . .
C4D C3D H3D 120.8 . .
N1D C4D C3D 123.5(8) . .
N1D C4D H4D 118.3 . .
C3D C4D H4D 118.3 . .
C2D C5D H5D 120.4 . .
C6D C5D C2D 119.2(8) . .
C6D C5D H5D 120.4 . .
N1D C6D C5D 123.0(9) . .
N1D C6D H6D 118.5 . .
C5D C6D H6D 118.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 Re2 2.5971(5) . yes
Re1 Re4 2.6055(5) . yes
Re1 Re5 2.6137(4) . yes
Re1 Re6 2.6097(4) . yes
Re1 S1 2.407(2) . yes
Re1 S4 2.417(2) . yes
Re1 S5 2.413(2) . yes
Re1 S8 2.421(2) . yes
Re1 C1 2.116(8) . yes
Re2 Re3 2.6006(5) . yes
Re2 Re5 2.6042(4) . yes
Re2 Re6 2.6026(4) . yes
Re2 S1 2.408(2) . yes
Re2 S2 2.403(2) . yes
Re2 S5 2.407(2) . yes
Re2 S6 2.408(2) . yes
Re2 C2 2.113(8) . yes
Re3 Re4 2.6105(5) . yes
Re3 Re5 2.6065(4) . yes
Re3 Re6 2.5998(4) . yes
Re3 S2 2.4017(19) . yes
Re3 S3 2.4139(19) . yes
Re3 S6 2.399(2) . yes
Re3 S7 2.408(2) . yes
Re3 C3 2.121(9) . yes
Re4 Re5 2.6152(4) . yes
Re4 Re6 2.6058(4) . yes
Re4 S3 2.414(2) . yes
Re4 S4 2.416(2) . yes
Re4 S7 2.408(2) . yes
Re4 S8 2.409(2) . yes
Re4 C4 2.126(8) . yes
Re5 S1 2.4074(19) . yes
Re5 S2 2.404(2) . yes
Re5 S3 2.4107(19) . yes
Re5 S4 2.415(2) . yes
Re5 C5 2.137(8) . yes
Re6 S5 2.398(2) . yes
Re6 S6 2.407(2) . yes
Re6 S7 2.405(2) . yes
Re6 S8 2.408(2) . yes
Re6 C6 2.127(8) . yes
C1 N1 1.155(11) . ?
N1 Ho1 2.474(7) . ?
C2 N2 1.139(10) . ?
N2 Ho2 2.509(7) 1_565 ?
C3 N3 1.147(11) . ?
N3 Ho4 2.583(8) 4_585 ?
C4 N4 1.148(10) . ?
N4 Ho2 2.491(7) 4_575 ?
C5 N5 1.154(10) . ?
N5 Ho3 2.582(7) 3_676 ?
C6 N6 1.152(11) . ?
N6 Ho1 2.548(7) 2_556 ?
Ho1 Ho2 3.6911(5) . yes
Ho1 Ho3 3.8652(5) . yes
Ho1 Ho4 3.7923(6) . yes
Ho1 O1 2.372(5) . yes
Ho1 O2 2.325(5) . yes
Ho1 O3 2.380(5) . yes
Ho1 O2A 2.285(7) 2_546 yes
Ho1 N1A 2.584(8) . yes
Ho1 O1B 2.289(6) . yes
Ho2 Ho3 3.7060(5) . yes
Ho2 Ho4 3.8206(5) . yes
Ho2 O1 2.347(5) . yes
Ho2 O2 2.374(5) . yes
Ho2 O4 2.350(5) . yes
Ho2 O1A 2.356(6) 2_546 yes
Ho2 N1B 2.558(7) 1_545 yes
Ho2 O1C 2.306(6) . yes
Ho3 Ho4 3.8266(6) . yes
Ho3 O1 2.316(5) . yes
Ho3 O3 2.347(5) . yes
Ho3 O4 2.382(5) . yes
Ho3 O1M 2.369(6) . yes
Ho3 O2M 2.437(7) . yes
Ho3 O2C 2.335(6) . yes
Ho3 O1D 2.273(5) . yes
Ho4 O2 2.351(5) . yes
Ho4 O3 2.449(5) . yes
Ho4 O4 2.320(5) . yes
Ho4 O3M 2.397(6) . yes
Ho4 O4M 2.386(7) . yes
Ho4 O2B 2.286(7) . yes
Ho4 O2D 2.300(6) . yes
O1 H1 1.0000 . ?
O2 H2 1.0000 . ?
O3 H3 1.0000 . ?
O4 H4 1.0000 . ?
O1A C1A 1.270(11) . ?
O2A C1A 1.265(12) . ?
C1A C2A 1.512(12) . ?
C2A C3A 1.353(14) . ?
C2A C5A 1.379(13) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.429(13) . ?
C4A H4A 0.9500 . ?
C4A N1A 1.306(12) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.388(13) . ?
C6A H6A 0.9500 . ?
C6A N1A 1.377(13) . ?
O1B C1B 1.292(11) . ?
O2B C1B 1.251(11) . ?
C1B C2B 1.500(14) . ?
C2B C3B 1.374(13) . ?
C2B C5B 1.430(13) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.403(14) . ?
C4B H4B 0.9500 . ?
C4B N1B 1.345(12) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.389(14) . ?
C6B H6B 0.9500 . ?
C6B N1B 1.330(12) . ?
O1C C1C 1.252(10) . ?
O2C C1C 1.268(11) . ?
C1C C2C 1.501(12) . ?
C2C C3C 1.379(13) . ?
C2C C5C 1.401(13) . ?
C3C H3C 0.9500 . ?
C3C C4C 1.399(14) . ?
C4C H4C 0.9500 . ?
C4C N1C 1.345(13) . ?
C5C H5C 0.9500 . ?
C5C C6C 1.392(13) . ?
C6C H6C 0.9500 . ?
C6C N1C 1.346(13) . ?
O1D C1D 1.256(10) . ?
O2D C1D 1.243(10) . ?
N1D C4D 1.329(12) . ?
N1D C6D 1.351(11) . ?
C1D C2D 1.495(11) . ?
C2D C3D 1.398(12) . ?
C2D C5D 1.380(13) . ?
C3D H3D 0.9500 . ?
C3D C4D 1.380(12) . ?
C4D H4D 0.9500 . ?
C5D H5D 0.9500 . ?
C5D C6D 1.373(12) . ?
C6D H6D 0.9500 . ?
