#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:25:04 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179059 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/21/4302146.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_4302146
loop_
_publ_author_name
'Pierre Thuéry'
_publ_section_title
;
Lanthanide Complexes with Cucurbit[n]urils (n= 5, 6, 7) and Perrhenate
Ligands: New Examples of Encapsulation of Perrhenate Anions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4497
_journal_page_last               4513
_journal_paper_doi               10.1021/ic900328z
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C30 H40 N20 O27 Re3 Yb'
_chemical_formula_weight         1844.46
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.076(6)
_cell_angle_beta                 93.389(5)
_cell_angle_gamma                90.370(6)
_cell_formula_units_Z            4
_cell_length_a                   13.6207(13)
_cell_length_b                   19.3081(14)
_cell_length_c                   20.788(2)
_cell_measurement_reflns_used    148272
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.92
_cell_volume                     5215.3(8)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method
'two φ and seven ω scans with 2° steps (581 frames)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0930
_diffrn_reflns_av_sigmaI/netI    0.1297
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            148272
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.823
_exptl_absorpt_correction_T_max  0.767
_exptl_absorpt_correction_T_min  0.446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3484
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.504
_refine_diff_density_min         -3.600
_refine_diff_density_rms         0.301
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1477
_refine_ls_number_reflns         19721
_refine_ls_number_restraints     128
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1401
_refine_ls_R_factor_gt           0.0944
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1588P)²+39.0299P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2650
_refine_ls_wR_factor_ref         0.2861
_reflns_number_gt                11750
_reflns_number_total             19721
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900328z_si_001_05.cif
_cod_data_source_block           5
_cod_database_code               4302146
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.65412(5) 0.36102(4) 0.29193(4) 0.0323(2) Uani 1 1 d . . .
Yb2 Yb 0.86313(7) 0.83172(4) 0.19496(5) 0.0456(2) Uani 1 1 d . . .
Re1 Re 0.16778(6) 0.68511(5) 0.07615(5) 0.0526(3) Uani 1 1 d . . .
Re2 Re 0.28200(7) 0.90355(5) 0.18872(6) 0.0630(3) Uani 1 1 d . . .
Re3 Re 0.21822(7) 0.67017(7) 0.43282(6) 0.0782(4) Uani 1 1 d . . .
Re4 Re 0.70169(7) 0.76485(6) 0.64848(5) 0.0687(3) Uani 1 1 d . . .
Re5A Re 0.74391(15) 0.78011(11) 0.92585(11) 0.0644(5) Uani 0.50 1 d PD . .
Re5B Re 0.7539(5) 0.6097(5) 0.8402(3) 0.075(2) Uani 0.50 1 d PD . .
Re6 Re 0.2889(4) 0.4792(3) 0.4188(3) 0.0773(15) Uani 1 1 d . . .
O1 O 0.6661(9) 0.2771(6) 0.1897(6) 0.038(3) Uani 1 1 d . . .
O2 O 0.6484(9) -0.0441(6) 0.0428(8) 0.055(4) Uani 1 1 d . . .
O3 O 0.6072(9) 0.2536(7) 0.3111(6) 0.041(3) Uani 1 1 d . . .
O4 O 0.5898(9) -0.0689(6) 0.1787(7) 0.048(3) Uani 1 1 d . . .
O5 O 0.7917(10) 0.2428(6) 0.4044(6) 0.042(3) Uani 1 1 d . . .
O6 O 0.7840(11) -0.0771(7) 0.2702(8) 0.063(4) Uani 1 1 d . . .
O7 O 0.9867(8) 0.2577(7) 0.3318(7) 0.048(3) Uani 1 1 d . . .
O8 O 0.9527(9) -0.0632(6) 0.2011(7) 0.043(3) Uani 1 1 d . . .
O9 O 0.9079(9) 0.2792(6) 0.1977(7) 0.043(3) Uani 1 1 d . . .
O10 O 0.8841(9) -0.0479(6) 0.0524(6) 0.042(3) Uani 1 1 d . . .
O11 O 0.6313(9) 0.4819(6) 0.3502(7) 0.042(3) Uani 1 1 d . . .
O12 O 0.8148(12) 0.7819(6) 0.4203(9) 0.069(5) Uani 1 1 d . . .
O13 O 0.7827(9) 0.4230(6) 0.2639(6) 0.039(3) Uani 1 1 d . . .
O14 O 0.9807(9) 0.7154(6) 0.3176(7) 0.046(3) Uani 1 1 d . . .
O15 O 0.7141(10) 0.4144(7) 0.1138(6) 0.044(3) Uani 1 1 d . . .
O16 O 0.9049(9) 0.7104(6) 0.1675(7) 0.042(3) Uani 1 1 d . . .
O17 O 0.5049(12) 0.4794(8) 0.1062(8) 0.067(5) Uani 1 1 d . . .
O18 O 0.7167(11) 0.7721(7) 0.1711(8) 0.060(4) Uani 1 1 d . . .
O19 O 0.4574(10) 0.5232(7) 0.2584(8) 0.056(4) Uani 1 1 d . . .
O20 O 0.6499(12) 0.8191(7) 0.3265(9) 0.070(5) Uani 1 1 d . . .
O21 O 0.4869(9) 0.3648(7) 0.3115(7) 0.045(3) Uani 1 1 d . . .
O22 O 0.5815(9) 0.4102(6) 0.2122(6) 0.034(3) Uani 1 1 d . . .
O23 O 0.8000(9) 0.3065(7) 0.3086(7) 0.043(3) Uani 1 1 d . . .
O24 O 0.6702(11) 0.3745(7) 0.4078(7) 0.056(4) Uani 1 1 d . . .
O25 O 1.0211(12) 0.8221(7) 0.2402(8) 0.065(4) Uani 1 1 d . . .
O26 O 0.8393(12) 0.7984(7) 0.2897(8) 0.060(4) Uani 1 1 d . . .
O27 O 0.7687(12) 0.8880(8) 0.1283(9) 0.072(5) Uani 1 1 d . . .
O28 O 0.9343(12) 0.8111(8) 0.0935(8) 0.063(4) Uani 1 1 d . . .
O29 O 0.1083(12) 0.7526(9) 0.0544(10) 0.078(5) Uani 1 1 d . . .
O30 O 0.2769(10) 0.6700(8) 0.0403(7) 0.056(4) Uani 1 1 d . . .
O31 O 0.1920(13) 0.7109(7) 0.1636(8) 0.068(5) Uani 1 1 d . . .
O32 O 0.0893(11) 0.6010(9) 0.0482(9) 0.079(5) Uani 1 1 d . . .
O33 O 0.314(3) 0.847(2) 0.1254(19) 0.107(11) Uani 1 1 d . . .
O34 O 0.3738(17) 0.9059(14) 0.2508(12) 0.119(7) Uani 1 1 d U . .
O35 O 0.2837(13) 0.9881(9) 0.1807(10) 0.083(5) Uani 1 1 d U . .
O36 O 0.1745(14) 0.8889(10) 0.2171(11) 0.094(6) Uani 1 1 d U . .
O37 O 0.236(2) 0.6463(14) 0.3460(13) 0.086(8) Uani 1 1 d U . .
O38 O 0.1584(15) 0.6097(11) 0.4602(11) 0.060(5) Uani 1 1 d U . .
O39 O 0.1491(13) 0.7465(10) 0.4454(9) 0.056(5) Uani 1 1 d U . .
O40 O 0.3313(10) 0.6896(9) 0.4747(8) 0.067(4) Uani 1 1 d . . .
O41 O 0.704(2) 0.8520(18) 0.6551(17) 0.161(11) Uani 1 1 d U . .
O42 O 0.7062(17) 0.7625(15) 0.7239(12) 0.125(8) Uani 1 1 d U . .
O43 O 0.7937(12) 0.7356(11) 0.6002(8) 0.085(6) Uani 1 1 d . . .
O44 O 0.5882(11) 0.7236(10) 0.6134(9) 0.079(5) Uani 1 1 d . . .
O45A O 0.7390(13) 0.8624(6) 0.9054(9) 0.066(5) Uani 0.50 1 d PDU . .
O46A O 0.8677(9) 0.7595(14) 0.9319(17) 0.082(7) Uani 0.50 1 d PDU . .
O47A O 0.682(2) 0.7155(10) 0.8672(12) 0.081(7) Uani 0.50 1 d PDU . .
O48A O 0.698(2) 0.7948(14) 1.0041(9) 0.084(7) Uani 0.50 1 d PDU . .
O45B O 0.674(3) 0.608(2) 0.7712(15) 0.086(8) Uani 0.50 1 d PDU . .
O46B O 0.693(4) 0.634(5) 0.9104(15) 0.085(8) Uani 0.50 1 d PDU . .
O47B O 0.804(6) 0.525(2) 0.827(3) 0.084(10) Uani 0.50 1 d PDU . .
O48B O 0.848(4) 0.671(4) 0.844(4) 0.083(8) Uani 0.50 1 d PDU . .
O49 O 0.4426(12) 0.6962(8) 0.9502(9) 0.068(5) Uani 1 1 d . . .
O50 O 0.3427(15) 0.9376(11) 0.3938(10) 0.096(6) Uani 0.50 1 d PU . .
O51 O 0.5280(16) 0.8101(12) 0.0614(11) 0.105(6) Uani 0.50 1 d PU . .
N1 N 0.6940(11) 0.1917(8) 0.0880(8) 0.042(4) Uani 1 1 d . . .
N2 N 0.5549(10) 0.1853(7) 0.1349(7) 0.033(3) Uani 1 1 d . . .
N3 N 0.5554(12) 0.0554(8) 0.0811(8) 0.048(4) Uani 1 1 d . . .
N4 N 0.6834(11) 0.0647(8) 0.0248(7) 0.045(4) Uani 1 1 d . . .
N5 N 0.4981(11) 0.1648(7) 0.2377(7) 0.036(3) Uani 1 1 d . . .
N6 N 0.5660(11) 0.1461(8) 0.3322(8) 0.042(4) Uani 1 1 d . . .
N7 N 0.5561(13) 0.0138(8) 0.2770(9) 0.053(4) Uani 1 1 d . . .
N8 N 0.5054(11) 0.0347(9) 0.1831(9) 0.048(4) Uani 1 1 d . . .
N9 N 0.7089(13) 0.1375(8) 0.4072(8) 0.046(4) Uani 1 1 d . . .
N10 N 0.8688(13) 0.1393(8) 0.4087(8) 0.051(4) Uani 1 1 d . . .
N11 N 0.8683(14) 0.0093(8) 0.3615(10) 0.059(5) Uani 1 1 d . . .
N12 N 0.7032(13) 0.0115(8) 0.3486(9) 0.053(4) Uani 1 1 d . . .
N13 N 1.0122(11) 0.1487(8) 0.3543(8) 0.045(4) Uani 1 1 d . . .
N14 N 1.0747(10) 0.1663(8) 0.2602(8) 0.039(4) Uani 1 1 d . . .
N15 N 1.0425(10) 0.0353(8) 0.2046(8) 0.039(4) Uani 1 1 d . . .
N16 N 1.0081(13) 0.0172(9) 0.2981(8) 0.055(5) Uani 1 1 d . . .
N17 N 1.0005(10) 0.1766(8) 0.1537(7) 0.036(3) Uani 1 1 d . . .
N18 N 0.8699(12) 0.1950(8) 0.0922(8) 0.045(4) Uani 1 1 d . . .
N19 N 0.8619(11) 0.0634(9) 0.0350(8) 0.045(4) Uani 1 1 d . . .
N20 N 0.9925(11) 0.0489(7) 0.0935(8) 0.043(4) Uani 1 1 d . . .
N21 N 0.6130(12) 0.5999(9) 0.4107(8) 0.050(4) Uani 1 1 d . . .
N22 N 0.7577(12) 0.5504(7) 0.4216(7) 0.041(4) Uani 1 1 d . . .
N23 N 0.8333(12) 0.6680(8) 0.4349(8) 0.047(4) Uani 1 1 d . . .
N24 N 0.6872(16) 0.7244(9) 0.4499(11) 0.071(6) Uani 1 1 d . . .
N25 N 0.8878(11) 0.5001(8) 0.3449(8) 0.045(4) Uani 1 1 d . . .
N26 N 0.9219(11) 0.4759(8) 0.2372(8) 0.047(4) Uani 1 1 d . . .
N27 N 1.0075(11) 0.5921(8) 0.2613(8) 0.045(4) Uani 1 1 d . . .
N28 N 0.9630(11) 0.6211(8) 0.3684(8) 0.047(4) Uani 1 1 d . . .
N29 N 0.8715(10) 0.4679(7) 0.1216(7) 0.030(3) Uani 1 1 d . . .
N30 N 0.7549(12) 0.5017(8) 0.0625(8) 0.047(4) Uani 1 1 d . . .
N31 N 0.8334(11) 0.6169(7) 0.0776(7) 0.035(3) Uani 1 1 d . . .
N32 N 0.9413(12) 0.5915(7) 0.1484(8) 0.047(4) Uani 1 1 d . . .
N33 N 0.5956(13) 0.5517(9) 0.0598(9) 0.056(5) Uani 1 1 d . . .
N34 N 0.4696(10) 0.6016(9) 0.1250(8) 0.058(5) Uani 1 1 d . . .
N35 N 0.5624(11) 0.7149(8) 0.1535(9) 0.048(4) Uani 1 1 d . . .
N36 N 0.6723(12) 0.6704(9) 0.0801(9) 0.053(4) Uani 1 1 d . . .
N37 N 0.4326(13) 0.6339(11) 0.2423(5) 0.067(5) Uani 1 1 d . . .
N38 N 0.4732(13) 0.6275(8) 0.3449(9) 0.057(5) Uani 1 1 d . . .
N39 N 0.5586(14) 0.7459(10) 0.3690(11) 0.069(6) Uani 1 1 d . . .
N40 N 0.5114(13) 0.7567(9) 0.2709(11) 0.066(6) Uani 1 1 d . . .
C1 C 0.6414(12) 0.2241(9) 0.1429(9) 0.033(4) Uani 1 1 d . . .
C2 C 0.5441(15) 0.1273(10) 0.0745(10) 0.046(5) Uani 1 1 d . . .
H2 H 0.4839 0.1309 0.0475 0.056 Uiso 1 1 calc R . .
C3 C 0.6365(13) 0.1355(8) 0.0389(9) 0.036(4) Uani 1 1 d . . .
H3 H 0.6207 0.1487 -0.0025 0.044 Uiso 1 1 calc R . .
C4 C 0.6306(13) 0.0135(10) 0.0487(10) 0.043(5) Uani 1 1 d . . .
C5 C 0.4802(15) 0.1996(10) 0.1854(11) 0.054(6) Uani 1 1 d . . .
H5A H 0.4777 0.2515 0.2063 0.064 Uiso 1 1 calc R . .
H5B H 0.4164 0.1832 0.1626 0.064 Uiso 1 1 calc R . .
C6 C 0.4836(14) 0.0219(10) 0.1118(10) 0.051(5) Uani 1 1 d . . .
H6A H 0.4192 0.0406 0.1047 0.061 Uiso 1 1 calc R . .
H6B H 0.4810 -0.0299 0.0897 0.061 Uiso 1 1 calc R . .
C7 C 0.5615(11) 0.1943(8) 0.2950(9) 0.032(4) Uani 1 1 d . . .
C8 C 0.5050(14) 0.0823(9) 0.2986(10) 0.047(5) Uani 1 1 d . . .
H8 H 0.4514 0.0779 0.3267 0.057 Uiso 1 1 calc R . .
C9 C 0.4626(11) 0.0958(8) 0.2319(9) 0.034(4) Uani 1 1 d . . .
H9 H 0.3905 0.0930 0.2280 0.041 Uiso 1 1 calc R . .
C10 C 0.5515(12) -0.0123(8) 0.2031(10) 0.038(4) Uani 1 1 d . . .
C11 C 0.6054(15) 0.1657(9) 0.4002(8) 0.042(5) Uani 1 1 d . . .
H11A H 0.5622 0.1466 0.4267 0.051 Uiso 1 1 calc R . .
H11B H 0.6073 0.2181 0.4183 0.051 Uiso 1 1 calc R . .
C12 C 0.6035(18) -0.0182(12) 0.3238(13) 0.073(7) Uani 1 1 d . . .
H12A H 0.6076 -0.0700 0.3025 0.087 Uiso 1 1 calc R . .
H12B H 0.5633 -0.0114 0.3621 0.087 Uiso 1 1 calc R . .
C13 C 0.7905(15) 0.1752(11) 0.4053(10) 0.050(5) Uani 1 1 d . . .
C14 C 0.8419(19) 0.0676(10) 0.4156(12) 0.064(7) Uani 1 1 d . . .
H14 H 0.8664 0.0623 0.4592 0.077 Uiso 1 1 calc R . .
C15 C 0.7244(16) 0.0677(10) 0.4085(11) 0.057(6) Uani 1 1 d . . .
H15 H 0.6951 0.0579 0.4470 0.069 Uiso 1 1 calc R . .
C16 C 0.7841(18) -0.0253(10) 0.3214(11) 0.058(6) Uani 1 1 d . . .
C17 C 0.9641(14) 0.1672(11) 0.4181(11) 0.050(5) Uani 1 1 d . . .
H17A H 1.0013 0.1479 0.4499 0.060 Uiso 1 1 calc R . .
H17B H 0.9633 0.2195 0.4369 0.060 Uiso 1 1 calc R . .
C18 C 0.9633(16) -0.0181(10) 0.3487(11) 0.053(5) Uani 1 1 d . . .
H18A H 0.9595 -0.0704 0.3296 0.064 Uiso 1 1 calc R . .
H18B H 1.0045 -0.0064 0.3903 0.064 Uiso 1 1 calc R . .
C19 C 1.0197(14) 0.1953(10) 0.3148(12) 0.050(5) Uani 1 1 d . . .
C20 C 1.0991(13) 0.0927(8) 0.2566(11) 0.045(5) Uani 1 1 d . . .
H20 H 1.1699 0.0857 0.2526 0.054 Uiso 1 1 calc R . .
C21 C 1.0676(13) 0.0838(9) 0.3250(11) 0.044(5) Uani 1 1 d . . .
H21 H 1.1238 0.0783 0.3546 0.052 Uiso 1 1 calc R . .
C22 C 0.9950(13) -0.0074(10) 0.2328(11) 0.046(5) Uani 1 1 d . . .
C23 C 1.0815(12) 0.2000(10) 0.2070(10) 0.046(5) Uani 1 1 d . . .
H23A H 1.1439 0.1881 0.1868 0.055 Uiso 1 1 calc R . .
H23B H 1.0804 0.2522 0.2264 0.055 Uiso 1 1 calc R . .
C24 C 1.0612(14) 0.0172(9) 0.1332(11) 0.053(6) Uani 1 1 d . . .
H24A H 1.0581 -0.0351 0.1141 0.064 Uiso 1 1 calc R . .
H24B H 1.1274 0.0335 0.1292 0.064 Uiso 1 1 calc R . .
C25 C 0.9245(13) 0.2220(10) 0.1531(9) 0.041(4) Uani 1 1 d . . .
C26 C 0.9135(14) 0.1311(12) 0.0470(11) 0.054(5) Uani 1 1 d . . .
H26 H 0.9311 0.1396 0.0049 0.065 Uiso 1 1 calc R . .
C27 C 1.0084(14) 0.1237(10) 0.0930(10) 0.050(5) Uani 1 1 d . . .
H27 H 1.0694 0.1296 0.0722 0.060 Uiso 1 1 calc R . .
C28 C 0.9076(14) 0.0177(10) 0.0616(9) 0.043(5) Uani 1 1 d . . .
C29 C 0.7806(13) 0.2293(9) 0.0744(11) 0.043(5) Uani 1 1 d . . .
H29A H 0.7812 0.2799 0.1008 0.052 Uiso 1 1 calc R . .
H29B H 0.7785 0.2268 0.0271 0.052 Uiso 1 1 calc R . .
C30 C 0.7727(14) 0.0449(12) -0.0080(11) 0.054(5) Uani 1 1 d . . .
H30A H 0.7757 0.0682 -0.0434 0.065 Uiso 1 1 calc R . .
H30B H 0.7705 -0.0070 -0.0294 0.065 Uiso 1 1 calc R . .
C31 C 0.6677(12) 0.5386(8) 0.3895(8) 0.031(4) Uani 1 1 d . . .
C32 C 0.7741(17) 0.6240(11) 0.4654(11) 0.062(6) Uani 1 1 d . . .
H32 H 0.7980 0.6264 0.5114 0.075 Uiso 1 1 calc R . .
C33 C 0.6634(17) 0.6538(10) 0.4606(11) 0.054(5) Uani 1 1 d . . .
H33 H 0.6329 0.6613 0.5036 0.064 Uiso 1 1 calc R . .
C34 C 0.7766(19) 0.7311(11) 0.4330(12) 0.070(7) Uani 1 1 d . . .
C35 C 0.8315(14) 0.5002(9) 0.4032(10) 0.040(4) Uani 1 1 d . . .
H35A H 0.8018 0.4523 0.3944 0.048 Uiso 1 1 calc R . .
H35B H 0.8780 0.5074 0.4420 0.048 Uiso 1 1 calc R . .
C36 C 0.9340(19) 0.6680(11) 0.4334(12) 0.068(7) Uani 1 1 d . . .
H36A H 0.9625 0.6508 0.4696 0.081 Uiso 1 1 calc R . .
H36B H 0.9588 0.7170 0.4402 0.081 Uiso 1 1 calc R . .
C37 C 0.8556(11) 0.4630(8) 0.2834(8) 0.029(4) Uani 1 1 d . . .
C38 C 1.0011(13) 0.5239(9) 0.2750(11) 0.044(5) Uani 1 1 d . . .
H38 H 1.0640 0.4994 0.2679 0.053 Uiso 1 1 calc R . .
C39 C 0.9767(13) 0.5397(10) 0.3483(11) 0.048(5) Uani 1 1 d . . .
H39 H 1.0293 0.5257 0.3759 0.058 Uiso 1 1 calc R . .
C40 C 0.9832(14) 0.6497(12) 0.3144(11) 0.055(5) Uani 1 1 d . . .
C41 C 0.9196(11) 0.4323(9) 0.1677(9) 0.035(4) Uani 1 1 d . . .
H41A H 0.8852 0.3868 0.1629 0.042 Uiso 1 1 calc R . .
H41B H 0.9865 0.4214 0.1551 0.042 Uiso 1 1 calc R . .
C42 C 1.0267(15) 0.6003(10) 0.1960(12) 0.055(6) Uani 1 1 d . . .
H42A H 1.0559 0.6481 0.2030 0.066 Uiso 1 1 calc R . .
H42B H 1.0750 0.5651 0.1758 0.066 Uiso 1 1 calc R . .
C43 C 0.7722(14) 0.4559(8) 0.0988(8) 0.034(4) Uani 1 1 d . . .
C44 C 0.8405(16) 0.5413(10) 0.0538(9) 0.048(5) Uani 1 1 d . . .
H44 H 0.8561 0.5266 0.0064 0.057 Uiso 1 1 calc R . .
C45 C 0.9173(14) 0.5193(8) 0.0946(9) 0.038(4) Uani 1 1 d . . .
H45 H 0.9741 0.4997 0.0689 0.045 Uiso 1 1 calc R . .
C46 C 0.8959(13) 0.6464(11) 0.1324(10) 0.045(5) Uani 1 1 d . . .
C47 C 0.6573(15) 0.4990(13) 0.0227(11) 0.059(6) Uani 1 1 d . . .
H47A H 0.6680 0.5077 -0.0200 0.071 Uiso 1 1 calc R . .
H47B H 0.6264 0.4513 0.0135 0.071 Uiso 1 1 calc R . .
C48 C 0.7687(16) 0.6596(11) 0.0475(10) 0.053(5) Uani 1 1 d . . .
H48A H 0.7571 0.6353 -0.0003 0.064 Uiso 1 1 calc R . .
H48B H 0.7998 0.7064 0.0527 0.064 Uiso 1 1 calc R . .
C49 C 0.5237(16) 0.5346(12) 0.0985(10) 0.057(6) Uani 1 1 d . . .
C50 C 0.5085(15) 0.6610(13) 0.1035(11) 0.057(6) Uani 1 1 d . . .
H50 H 0.4559 0.6825 0.0821 0.069 Uiso 1 1 calc R . .
C51 C 0.5836(15) 0.6260(11) 0.0525(12) 0.055(6) Uani 1 1 d . . .
H51 H 0.5636 0.6256 0.0064 0.067 Uiso 1 1 calc R . .
C52 C 0.6539(15) 0.7229(9) 0.1383(10) 0.045(5) Uani 1 1 d . . .
C53 C 0.3992(9) 0.6069(13) 0.1731(4) 0.072(7) Uani 1 1 d . . .
H53A H 0.3698 0.5591 0.1658 0.086 Uiso 1 1 calc R . .
H53B H 0.3475 0.6379 0.1644 0.086 Uiso 1 1 calc R . .
C54 C 0.5196(16) 0.7700(12) 0.2058(13) 0.066(6) Uani 1 1 d . . .
H54A H 0.4541 0.7785 0.1892 0.079 Uiso 1 1 calc R . .
H54B H 0.5580 0.8145 0.2134 0.079 Uiso 1 1 calc R . .
C55 C 0.4585(13) 0.5929(10) 0.2825(10) 0.044(5) Uani 1 1 d . . .
C56 C 0.4677(17) 0.7049(11) 0.3544(13) 0.067(7) Uani 1 1 d . . .
H56 H 0.4196 0.7269 0.3872 0.080 Uiso 1 1 calc R . .
C57 C 0.4330(16) 0.7095(13) 0.2809(15) 0.077(8) Uani 1 1 d . . .
H57 H 0.3679 0.7306 0.2798 0.092 Uiso 1 1 calc R . .
C58 C 0.5838(16) 0.7775(10) 0.3231(11) 0.052(5) Uani 1 1 d . . .
C59 C 0.5069(14) 0.5983(10) 0.3979(10) 0.051(5) Uani 1 1 d . . .
H59A H 0.4832 0.5484 0.3868 0.062 Uiso 1 1 calc R . .
H59B H 0.4779 0.6252 0.4391 0.062 Uiso 1 1 calc R . .
C60 C 0.6103(16) 0.7712(11) 0.4407(12) 0.061(6) Uani 1 1 d . . .
H60A H 0.6376 0.8198 0.4487 0.073 Uiso 1 1 calc R . .
H60B H 0.5620 0.7733 0.4736 0.073 Uiso 1 1 calc R . .
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'
Yb Yb -0.3850 5.5486 '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
_geom_angle_publ_flag
O1 Yb1 O13 86.8(4) . . ?
O1 Yb1 O23 78.3(4) . . ?
O13 Yb1 O23 70.9(4) . . ?
O1 Yb1 O22 73.4(4) . . ?
O13 Yb1 O22 76.5(4) . . ?
O23 Yb1 O22 137.5(4) . . ?
O1 Yb1 O3 76.7(4) . . ?
O13 Yb1 O3 144.6(4) . . ?
O23 Yb1 O3 75.1(4) . . ?
O22 Yb1 O3 126.2(4) . . ?
O1 Yb1 O11 146.8(4) . . ?
O13 Yb1 O11 75.4(4) . . ?
O23 Yb1 O11 120.0(5) . . ?
O22 Yb1 O11 75.2(4) . . ?
O3 Yb1 O11 132.5(4) . . ?
O1 Yb1 O21 105.6(4) . . ?
O13 Yb1 O21 144.1(4) . . ?
O23 Yb1 O21 144.0(4) . . ?
O22 Yb1 O21 75.2(4) . . ?
O3 Yb1 O21 71.2(4) . . ?
O11 Yb1 O21 76.5(4) . . ?
O1 Yb1 O24 141.7(4) . . ?
O13 Yb1 O24 108.9(5) . . ?
O23 Yb1 O24 74.8(5) . . ?
O22 Yb1 O24 143.2(5) . . ?
O3 Yb1 O24 70.5(4) . . ?
O11 Yb1 O24 71.4(5) . . ?
O21 Yb1 O24 82.3(5) . . ?
O18 Yb2 O26 76.6(6) . . ?
O18 Yb2 O6 86.7(5) . 1_565 ?
O26 Yb2 O6 70.8(5) . 1_565 ?
O18 Yb2 O28 105.9(6) . . ?
O26 Yb2 O28 149.5(5) . . ?
O6 Yb2 O28 139.1(5) 1_565 . ?
O18 Yb2 O16 76.4(4) . . ?
O26 Yb2 O16 75.1(5) . . ?
O6 Yb2 O16 144.6(5) 1_565 . ?
O28 Yb2 O16 76.0(5) . . ?
O18 Yb2 O8 147.3(5) . 1_565 ?
O26 Yb2 O8 120.9(5) . 1_565 ?
O6 Yb2 O8 75.4(5) 1_565 1_565 ?
O28 Yb2 O8 73.6(5) . 1_565 ?
O16 Yb2 O8 132.5(4) . 1_565 ?
O18 Yb2 O27 73.4(5) . . ?
O26 Yb2 O27 135.2(6) . . ?
O6 Yb2 O27 74.9(6) 1_565 . ?
O28 Yb2 O27 72.0(6) . . ?
O16 Yb2 O27 127.2(5) . . ?
O8 Yb2 O27 75.5(5) 1_565 . ?
O18 Yb2 O25 140.9(5) . . ?
O26 Yb2 O25 75.5(6) . . ?
O6 Yb2 O25 109.0(6) 1_565 . ?
O28 Yb2 O25 85.8(6) . . ?
O16 Yb2 O25 70.4(5) . . ?
O8 Yb2 O25 71.7(5) 1_565 . ?
O27 Yb2 O25 144.4(5) . . ?
O29 Re1 O30 110.6(8) . . ?
O29 Re1 O31 109.2(8) . . ?
O30 Re1 O31 107.6(8) . . ?
O29 Re1 O32 109.2(9) . . ?
O30 Re1 O32 109.9(7) . . ?
O31 Re1 O32 110.3(7) . . ?
O33 Re2 O36 117.2(16) . . ?
O33 Re2 O35 112.3(16) . . ?
O36 Re2 O35 108.4(9) . . ?
O33 Re2 O34 105.1(17) . . ?
O36 Re2 O34 108.5(11) . . ?
O35 Re2 O34 104.4(11) . . ?
O38 Re3 O40 109.7(10) . . ?
O38 Re3 O39 108.7(10) . . ?
O40 Re3 O39 111.3(8) . . ?
O38 Re3 O37 116.9(12) . . ?
O40 Re3 O37 107.3(10) . . ?
O39 Re3 O37 102.9(11) . . ?
O42 Re4 O43 120.9(12) . . ?
O42 Re4 O41 104.1(15) . . ?
O43 Re4 O41 101.9(12) . . ?
O42 Re4 O44 104.7(11) . . ?
O43 Re4 O44 113.4(8) . . ?
O41 Re4 O44 111.6(12) . . ?
O47A Re5A O48A 112.5(7) . . ?
O47A Re5A O46A 111.0(7) . . ?
O48A Re5A O46A 108.2(7) . . ?
O47A Re5A O45A 110.4(7) . . ?
O48A Re5A O45A 107.8(7) . . ?
O46A Re5A O45A 106.7(6) . . ?
O46B Re5B O48B 110.4(8) . . ?
O46B Re5B O47B 112.2(8) . . ?
O48B Re5B O47B 107.9(7) . . ?
O46B Re5B O45B 109.5(7) . . ?
O48B Re5B O45B 108.0(7) . . ?
O47B Re5B O45B 108.9(7) . . ?
C1 O1 Yb1 156.2(9) . . ?
C7 O3 Yb1 152.4(9) . . ?
C16 O6 Yb2 151.6(12) . 1_545 ?
C22 O8 Yb2 151.8(10) . 1_545 ?
C31 O11 Yb1 147.1(9) . . ?
C37 O13 Yb1 147.6(9) . . ?
C46 O16 Yb2 152.6(9) . . ?
C52 O18 Yb2 156.6(10) . . ?
C1 N1 C3 111.5(10) . . ?
C1 N1 C29 119.7(10) . . ?
C3 N1 C29 125.4(11) . . ?
C1 N2 C2 114.1(11) . . ?
C1 N2 C5 123.8(10) . . ?
C2 N2 C5 122.0(10) . . ?
C4 N3 C2 118.4(11) . . ?
C4 N3 C6 118.7(11) . . ?
C2 N3 C6 122.3(11) . . ?
C30 N4 C4 120.3(11) . . ?
C30 N4 C3 126.6(12) . . ?
C4 N4 C3 113.1(10) . . ?
C9 N5 C7 113.9(10) . . ?
C9 N5 C5 122.7(10) . . ?
C7 N5 C5 123.1(10) . . ?
C7 N6 C11 122.5(11) . . ?
C7 N6 C8 110.0(11) . . ?
C11 N6 C8 125.9(11) . . ?
C12 N7 C8 122.2(13) . . ?
C12 N7 C10 128.2(12) . . ?
C8 N7 C10 109.5(11) . . ?
C10 N8 C6 119.0(12) . . ?
C10 N8 C9 120.0(13) . . ?
C6 N8 C9 120.4(11) . . ?
C13 N9 C15 114.6(13) . . ?
C13 N9 C11 123.2(11) . . ?
C15 N9 C11 121.8(12) . . ?
C13 N10 C17 125.7(13) . . ?
C13 N10 C14 109.6(14) . . ?
C17 N10 C14 123.5(13) . . ?
C14 N11 C18 127.3(15) . . ?
C14 N11 C16 111.1(14) . . ?
C18 N11 C16 121.4(13) . . ?
C16 N12 C15 114.4(13) . . ?
C16 N12 C12 120.0(13) . . ?
C15 N12 C12 124.2(13) . . ?
C19 N13 C21 108.8(12) . . ?
C19 N13 C17 123.9(12) . . ?
C21 N13 C17 127.1(12) . . ?
C19 N14 C20 109.9(11) . . ?
C19 N14 C23 121.8(11) . . ?
C20 N14 C23 126.4(12) . . ?
C22 N15 C24 124.9(11) . . ?
C22 N15 C20 110.4(12) . . ?
C24 N15 C20 122.3(11) . . ?
C22 N16 C21 116.5(13) . . ?
C22 N16 C18 125.0(14) . . ?
C21 N16 C18 118.5(12) . . ?
C25 N17 C27 113.6(12) . . ?
C25 N17 C23 119.0(11) . . ?
C27 N17 C23 124.4(11) . . ?
C25 N18 C26 112.8(11) . . ?
C25 N18 C29 123.0(12) . . ?
C26 N18 C29 124.2(11) . . ?
C28 N19 C26 113.8(12) . . ?
C28 N19 C30 123.4(13) . . ?
C26 N19 C30 122.5(12) . . ?
C28 N20 C24 125.5(11) . . ?
C28 N20 C27 114.5(11) . . ?
C24 N20 C27 119.6(11) . . ?
C31 N21 C33 112.0(12) . . ?
C31 N21 C59 121.9(12) . . ?
C33 N21 C59 123.2(12) . . ?
C31 N22 C35 121.0(10) . . ?
C31 N22 C32 113.5(12) . . ?
C35 N22 C32 124.3(13) . . ?
C36 N23 C34 121.8(12) . . ?
C36 N23 C32 125.9(14) . . ?
C34 N23 C32 107.7(13) . . ?
C34 N24 C60 122.7(15) . . ?
C34 N24 C33 114.8(14) . . ?
C60 N24 C33 120.3(14) . . ?
C37 N25 C39 114.3(11) . . ?
C37 N25 C35 120.7(10) . . ?
C39 N25 C35 125.0(12) . . ?
C37 N26 C41 122.2(11) . . ?
C37 N26 C38 108.8(11) . . ?
C41 N26 C38 127.2(12) . . ?
C40 N27 C38 113.4(13) . . ?
C40 N27 C42 122.1(12) . . ?
C38 N27 C42 124.2(12) . . ?
C40 N28 C36 121.6(13) . . ?
C40 N28 C39 111.0(12) . . ?
C36 N28 C39 127.5(12) . . ?
C43 N29 C45 111.1(10) . . ?
C43 N29 C41 123.3(9) . . ?
C45 N29 C41 125.6(10) . . ?
C43 N30 C44 114.5(12) . . ?
C43 N30 C47 120.6(12) . . ?
C44 N30 C47 123.7(12) . . ?
C46 N31 C44 112.0(11) . . ?
C46 N31 C48 123.2(12) . . ?
C44 N31 C48 124.8(12) . . ?
C46 N32 C42 124.5(12) . . ?
C46 N32 C45 111.1(12) . . ?
C42 N32 C45 121.3(11) . . ?
C47 N33 C49 121.6(14) . . ?
C47 N33 C51 125.3(14) . . ?
C49 N33 C51 112.0(13) . . ?
C53 N34 C50 126.2(14) . . ?
C53 N34 C49 121.4(14) . . ?
C50 N34 C49 111.8(13) . . ?
C52 N35 C50 112.9(12) . . ?
C52 N35 C54 120.2(13) . . ?
C50 N35 C54 124.5(14) . . ?
C52 N36 C51 110.5(13) . . ?
C52 N36 C48 125.6(13) . . ?
C51 N36 C48 123.9(13) . . ?
C55 N37 C53 125.2(14) . . ?
C55 N37 C57 110.3(14) . . ?
C53 N37 C57 124.2(15) . . ?
C55 N38 C59 126.8(12) . . ?
C55 N38 C56 110.0(13) . . ?
C59 N38 C56 122.4(13) . . ?
C58 N39 C56 116.1(16) . . ?
C58 N39 C60 119.1(14) . . ?
C56 N39 C60 122.6(13) . . ?
C58 N40 C57 115.1(14) . . ?
C58 N40 C54 123.2(13) . . ?
C57 N40 C54 120.9(15) . . ?
O1 C1 N2 126.1(14) . . ?
O1 C1 N1 127.2(13) . . ?
N2 C1 N1 106.7(11) . . ?
N2 C2 N3 116.2(14) . . ?
N2 C2 C3 102.8(14) . . ?
N3 C2 C3 101.2(13) . . ?
N2 C2 H2 111.9 . . ?
N3 C2 H2 111.9 . . ?
C3 C2 H2 111.9 . . ?
N1 C3 N4 112.2(11) . . ?
N1 C3 C2 104.2(13) . . ?
N4 C3 C2 105.0(13) . . ?
N1 C3 H3 111.7 . . ?
N4 C3 H3 111.7 . . ?
C2 C3 H3 111.7 . . ?
O2 C4 N3 130.6(17) . . ?
O2 C4 N4 127.7(15) . . ?
N3 C4 N4 101.7(11) . . ?
N5 C5 N2 114.2(14) . . ?
N5 C5 H5A 108.7 . . ?
N2 C5 H5A 108.7 . . ?
N5 C5 H5B 108.7 . . ?
N2 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
N8 C6 N3 112.8(13) . . ?
N8 C6 H6A 109.0 . . ?
N3 C6 H6A 109.0 . . ?
N8 C6 H6B 109.0 . . ?
N3 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
O3 C7 N6 124.2(14) . . ?
O3 C7 N5 127.6(14) . . ?
N6 C7 N5 108.2(10) . . ?
N6 C8 N7 116.2(13) . . ?
N6 C8 C9 104.8(13) . . ?
N7 C8 C9 105.0(13) . . ?
N6 C8 H8 110.1 . . ?
N7 C8 H8 110.1 . . ?
C9 C8 H8 110.1 . . ?
N5 C9 N8 118.0(11) . . ?
N5 C9 C8 102.9(12) . . ?
N8 C9 C8 99.2(12) . . ?
N5 C9 H9 111.8 . . ?
N8 C9 H9 111.8 . . ?
C8 C9 H9 111.8 . . ?
O4 C10 N8 137.9(17) . . ?
O4 C10 N7 116.2(14) . . ?
N8 C10 N7 105.9(11) . . ?
N6 C11 N9 112.8(11) . . ?
N6 C11 H11A 109.0 . . ?
N9 C11 H11A 109.0 . . ?
N6 C11 H11B 109.0 . . ?
N9 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
N7 C12 N12 114.1(16) . . ?
N7 C12 H12A 108.7 . . ?
N12 C12 H12A 108.7 . . ?
N7 C12 H12B 108.7 . . ?
N12 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
N10 C13 O5 123.4(16) . . ?
N10 C13 N9 112.4(15) . . ?
O5 C13 N9 124.1(15) . . ?
N11 C14 N10 113.5(15) . . ?
N11 C14 C15 104.8(17) . . ?
N10 C14 C15 102.1(15) . . ?
N11 C14 H14 112.0 . . ?
N10 C14 H14 112.0 . . ?
C15 C14 H14 112.0 . . ?
N9 C15 N12 117.9(17) . . ?
N9 C15 C14 100.9(15) . . ?
N12 C15 C14 102.0(14) . . ?
N9 C15 H15 111.7 . . ?
N12 C15 H15 111.7 . . ?
C14 C15 H15 111.7 . . ?
O6 C16 N12 126.4(19) . . ?
O6 C16 N11 126.1(19) . . ?
N12 C16 N11 107.5(14) . . ?
N10 C17 N13 111.0(14) . . ?
N10 C17 H17A 109.4 . . ?
N13 C17 H17A 109.4 . . ?
N10 C17 H17B 109.4 . . ?
N13 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
N11 C18 N16 108.1(12) . . ?
N11 C18 H18A 110.1 . . ?
N16 C18 H18A 110.1 . . ?
N11 C18 H18B 110.1 . . ?
N16 C18 H18B 110.1 . . ?
H18A C18 H18B 108.4 . . ?
O7 C19 N14 125.9(15) . . ?
O7 C19 N13 122.1(18) . . ?
N14 C19 N13 111.7(13) . . ?
N14 C20 N15 116.0(13) . . ?
N14 C20 C21 104.1(14) . . ?
N15 C20 C21 104.5(11) . . ?
N14 C20 H20 110.6 . . ?
N15 C20 H20 110.6 . . ?
C21 C20 H20 110.6 . . ?
N13 C21 N16 115.0(12) . . ?
N13 C21 C20 104.3(13) . . ?
N16 C21 C20 98.3(13) . . ?
N13 C21 H21 112.7 . . ?
N16 C21 H21 112.7 . . ?
C20 C21 H21 112.7 . . ?
O8 C22 N16 126.2(16) . . ?
O8 C22 N15 123.8(17) . . ?
N16 C22 N15 109.8(14) . . ?
N14 C23 N17 112.8(11) . . ?
N14 C23 H23A 109.0 . . ?
N17 C23 H23A 109.0 . . ?
N14 C23 H23B 109.0 . . ?
N17 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
N15 C24 N20 114.3(12) . . ?
N15 C24 H24A 108.7 . . ?
N20 C24 H24A 108.7 . . ?
N15 C24 H24B 108.7 . . ?
N20 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
O9 C25 N17 126.9(14) . . ?
O9 C25 N18 125.3(14) . . ?
N17 C25 N18 107.7(14) . . ?
N19 C26 N18 116.9(14) . . ?
N19 C26 C27 103.6(14) . . ?
N18 C26 C27 99.9(14) . . ?
N19 C26 H26 111.8 . . ?
N18 C26 H26 111.8 . . ?
C27 C26 H26 111.8 . . ?
N17 C27 N20 116.2(12) . . ?
N17 C27 C26 105.5(13) . . ?
N20 C27 C26 99.0(15) . . ?
N17 C27 H27 111.8 . . ?
N20 C27 H27 111.8 . . ?
C26 C27 H27 111.8 . . ?
O10 C28 N19 126.7(16) . . ?
O10 C28 N20 123.8(14) . . ?
N19 C28 N20 108.9(13) . . ?
N1 C29 N18 109.2(11) . . ?
N1 C29 H29A 109.8 . . ?
N18 C29 H29A 109.8 . . ?
N1 C29 H29B 109.8 . . ?
N18 C29 H29B 109.8 . . ?
H29A C29 H29B 108.3 . . ?
N4 C30 N19 115.5(15) . . ?
N4 C30 H30A 108.4 . . ?
N19 C30 H30A 108.4 . . ?
N4 C30 H30B 108.4 . . ?
N19 C30 H30B 108.4 . . ?
H30A C30 H30B 107.5 . . ?
O11 C31 N22 128.9(13) . . ?
O11 C31 N21 121.3(12) . . ?
N22 C31 N21 109.6(11) . . ?
N22 C32 N23 112.2(14) . . ?
N22 C32 C33 99.1(15) . . ?
N23 C32 C33 104.0(17) . . ?
N22 C32 H32 113.4 . . ?
N23 C32 H32 113.4 . . ?
C33 C32 H32 113.4 . . ?
N21 C33 N24 120.8(15) . . ?
N21 C33 C32 105.0(14) . . ?
N24 C33 C32 99.3(14) . . ?
N21 C33 H33 110.3 . . ?
N24 C33 H33 110.3 . . ?
C32 C33 H33 110.3 . . ?
O12 C34 N24 129(2) . . ?
O12 C34 N23 120.8(19) . . ?
N24 C34 N23 110.5(15) . . ?
N22 C35 N25 118.7(12) . . ?
N22 C35 H35A 107.6 . . ?
N25 C35 H35A 107.6 . . ?
N22 C35 H35B 107.6 . . ?
N25 C35 H35B 107.6 . . ?
H35A C35 H35B 107.1 . . ?
N23 C36 N28 110.1(14) . . ?
N23 C36 H36A 109.6 . . ?
N28 C36 H36A 109.6 . . ?
N23 C36 H36B 109.6 . . ?
N28 C36 H36B 109.6 . . ?
H36A C36 H36B 108.2 . . ?
O13 C37 N25 130.0(14) . . ?
O13 C37 N26 121.6(13) . . ?
N25 C37 N26 108.4(11) . . ?
N27 C38 N26 114.8(13) . . ?
N27 C38 C39 107.0(14) . . ?
N26 C38 C39 104.6(13) . . ?
N27 C38 H38 110.1 . . ?
N26 C38 H38 110.1 . . ?
C39 C38 H38 110.1 . . ?
N25 C39 N28 112.9(12) . . ?
N25 C39 C38 103.9(13) . . ?
N28 C39 C38 101.6(14) . . ?
N25 C39 H39 112.5 . . ?
N28 C39 H39 112.5 . . ?
C38 C39 H39 112.5 . . ?
O14 C40 N27 128.5(18) . . ?
O14 C40 N28 124.7(18) . . ?
N27 C40 N28 106.8(15) . . ?
N26 C41 N29 112.9(11) . . ?
N26 C41 H41A 109.0 . . ?
N29 C41 H41A 109.0 . . ?
N26 C41 H41B 109.0 . . ?
N29 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
N32 C42 N27 115.6(13) . . ?
N32 C42 H42A 108.4 . . ?
N27 C42 H42A 108.4 . . ?
N32 C42 H42B 108.4 . . ?
N27 C42 H42B 108.4 . . ?
H42A C42 H42B 107.4 . . ?
O15 C43 N30 129.2(15) . . ?
O15 C43 N29 125.7(12) . . ?
N30 C43 N29 105.0(11) . . ?
N31 C44 N30 114.5(14) . . ?
N31 C44 C45 108.3(15) . . ?
N30 C44 C45 103.3(12) . . ?
N31 C44 H44 110.2 . . ?
N30 C44 H44 110.2 . . ?
C45 C44 H44 110.2 . . ?
N29 C45 C44 105.8(14) . . ?
N29 C45 N32 112.1(11) . . ?
C44 C45 N32 100.3(12) . . ?
N29 C45 H45 112.6 . . ?
C44 C45 H45 112.6 . . ?
N32 C45 H45 112.6 . . ?
O16 C46 N32 123.5(16) . . ?
O16 C46 N31 128.7(14) . . ?
N32 C46 N31 107.4(15) . . ?
N33 C47 N30 109.6(14) . . ?
N33 C47 H47A 109.7 . . ?
N30 C47 H47A 109.7 . . ?
N33 C47 H47B 109.7 . . ?
N30 C47 H47B 109.7 . . ?
H47A C47 H47B 108.2 . . ?
N31 C48 N36 110.9(13) . . ?
N31 C48 H48A 109.5 . . ?
N36 C48 H48A 109.5 . . ?
N31 C48 H48B 109.5 . . ?
N36 C48 H48B 109.5 . . ?
H48A C48 H48B 108.0 . . ?
O17 C49 N33 129(2) . . ?
O17 C49 N34 125.3(19) . . ?
N33 C49 N34 105.8(14) . . ?
N35 C50 N34 115.6(14) . . ?
N35 C50 C51 104.8(15) . . ?
N34 C50 C51 104.6(17) . . ?
N35 C50 H50 110.5 . . ?
N34 C50 H50 110.5 . . ?
C51 C50 H50 110.5 . . ?
N36 C51 N33 110.0(12) . . ?
N36 C51 C50 102.1(16) . . ?
N33 C51 C50 104.4(16) . . ?
N36 C51 H51 113.1 . . ?
N33 C51 H51 113.1 . . ?
C50 C51 H51 113.1 . . ?
O18 C52 N35 126.7(17) . . ?
O18 C52 N36 123.9(16) . . ?
N35 C52 N36 109.3(12) . . ?
N34 C53 N37 117.1(10) . . ?
N34 C53 H53A 108.0 . . ?
N37 C53 H53A 108.0 . . ?
N34 C53 H53B 108.0 . . ?
N37 C53 H53B 108.0 . . ?
H53A C53 H53B 107.3 . . ?
N35 C54 N40 117.8(13) . . ?
N35 C54 H54A 107.9 . . ?
N40 C54 H54A 107.9 . . ?
N35 C54 H54B 107.9 . . ?
N40 C54 H54B 107.9 . . ?
H54A C54 H54B 107.2 . . ?
O19 C55 N38 124.4(15) . . ?
O19 C55 N37 120.1(16) . . ?
N38 C55 N37 115.0(15) . . ?
N39 C56 N38 117.0(14) . . ?
N39 C56 C57 102.9(15) . . ?
N38 C56 C57 103.3(18) . . ?
N39 C56 H56 111.0 . . ?
N38 C56 H56 111.0 . . ?
C57 C56 H56 111.0 . . ?
N37 C57 N40 117.7(15) . . ?
N37 C57 C56 101.0(14) . . ?
N40 C57 C56 99.9(19) . . ?
N37 C57 H57 112.3 . . ?
N40 C57 H57 112.3 . . ?
C56 C57 H57 112.3 . . ?
O20 C58 N39 128.6(19) . . ?
O20 C58 N40 125.4(17) . . ?
N39 C58 N40 105.9(14) . . ?
N38 C59 N21 114.9(12) . . ?
N38 C59 H59A 108.5 . . ?
N21 C59 H59A 108.5 . . ?
N38 C59 H59B 108.5 . . ?
N21 C59 H59B 108.5 . . ?
H59A C59 H59B 107.5 . . ?
N24 C60 N39 112.6(13) . . ?
N24 C60 H60A 109.1 . . ?
N39 C60 H60A 109.1 . . ?
N24 C60 H60B 109.1 . . ?
N39 C60 H60B 109.1 . . ?
H60A C60 H60B 107.8 . . ?
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
Yb1 O1 2.278(12) . ?
Yb1 O13 2.311(11) . ?
Yb1 O23 2.310(12) . ?
Yb1 O22 2.318(11) . ?
Yb1 O3 2.318(12) . ?
Yb1 O11 2.325(12) . ?
Yb1 O21 2.335(12) . ?
Yb1 O24 2.343(13) . ?
Yb2 O18 2.251(15) . ?
Yb2 O26 2.284(14) . ?
Yb2 O6 2.305(14) 1_565 ?
Yb2 O28 2.302(14) . ?
Yb2 O16 2.325(11) . ?
Yb2 O8 2.327(11) 1_565 ?
Yb2 O27 2.334(15) . ?
Yb2 O25 2.327(16) . ?
Re1 O29 1.696(16) . ?
Re1 O30 1.690(13) . ?
Re1 O31 1.749(16) . ?
Re1 O32 1.861(15) . ?
Re2 O33 1.54(4) . ?
Re2 O36 1.66(2) . ?
Re2 O35 1.689(17) . ?
Re2 O34 1.73(2) . ?
Re3 O38 1.67(2) . ?
Re3 O40 1.707(14) . ?
Re3 O39 1.717(18) . ?
Re3 O37 1.76(3) . ?
Re4 O42 1.58(3) . ?
Re4 O43 1.650(16) . ?
Re4 O41 1.65(3) . ?
Re4 O44 1.751(16) . ?
Re5A O47A 1.649(9) . ?
Re5A O48A 1.722(9) . ?
Re5A O46A 1.741(9) . ?
Re5A O45A 1.762(8) . ?
Re5B O46B 1.670(9) . ?
Re5B O48B 1.723(10) . ?
Re5B O47B 1.724(9) . ?
Re5B O45B 1.738(9) . ?
O1 C1 1.216(17) . ?
O2 C4 1.113(18) . ?
O3 C7 1.245(15) . ?
O4 C10 1.198(15) . ?
O5 C13 1.31(2) . ?
O6 C16 1.23(2) . ?
O6 Yb2 2.305(14) 1_545 ?
O7 C19 1.248(19) . ?
O8 C22 1.21(2) . ?
O8 Yb2 2.327(11) 1_545 ?
O9 C25 1.25(2) . ?
O10 C28 1.259(19) . ?
O11 C31 1.238(16) . ?
O12 C34 1.21(2) . ?
O13 C37 1.227(16) . ?
O14 C40 1.25(2) . ?
O15 C43 1.239(17) . ?
O16 C46 1.24(2) . ?
O17 C49 1.15(2) . ?
O18 C52 1.280(18) . ?
O19 C55 1.29(2) . ?
O20 C58 1.19(2) . ?
N1 C1 1.374(18) . ?
N1 C3 1.441(15) . ?
N1 C29 1.466(17) . ?
N2 C1 1.368(16) . ?
N2 C2 1.416(19) . ?
N2 C5 1.47(2) . ?
N3 C4 1.389(18) . ?
N3 C2 1.444(19) . ?
N3 C6 1.45(2) . ?
N4 C30 1.43(2) . ?
N4 C4 1.44(2) . ?
N4 C3 1.469(16) . ?
N5 C9 1.383(15) . ?
N5 C7 1.401(17) . ?
N5 C5 1.45(2) . ?
N6 C7 1.373(17) . ?
N6 C11 1.422(18) . ?
N6 C8 1.453(16) . ?
N7 C12 1.43(3) . ?
N7 C8 1.460(18) . ?
N7 C10 1.47(2) . ?
N8 C10 1.259(17) . ?
N8 C6 1.44(2) . ?
N8 C9 1.462(17) . ?
N9 C13 1.33(2) . ?
N9 C15 1.37(2) . ?
N9 C11 1.53(2) . ?
N10 C13 1.29(2) . ?
N10 C17 1.383(19) . ?
N10 C14 1.480(19) . ?
N11 C14 1.40(2) . ?
N11 C18 1.412(19) . ?
N11 C16 1.42(2) . ?
N12 C16 1.37(2) . ?
N12 C15 1.40(2) . ?
N12 C12 1.47(2) . ?
N13 C19 1.393(19) . ?
N13 C21 1.459(17) . ?
N13 C17 1.46(2) . ?
N14 C19 1.38(2) . ?
N14 C20 1.443(16) . ?
N14 C23 1.44(2) . ?
N15 C22 1.327(19) . ?
N15 C24 1.46(2) . ?
N15 C20 1.476(17) . ?
N16 C22 1.30(2) . ?
N16 C21 1.462(19) . ?
N16 C18 1.56(2) . ?
N17 C25 1.363(19) . ?
N17 C27 1.38(2) . ?
N17 C23 1.485(18) . ?
N18 C25 1.386(18) . ?
N18 C26 1.47(2) . ?
N18 C29 1.468(18) . ?
N19 C28 1.313(18) . ?
N19 C26 1.43(2) . ?
N19 C30 1.44(2) . ?
N20 C28 1.34(2) . ?
N20 C24 1.46(2) . ?
N20 C27 1.463(19) . ?
N21 C31 1.375(17) . ?
N21 C33 1.38(2) . ?
N21 C59 1.45(2) . ?
N22 C31 1.345(17) . ?
N22 C35 1.392(17) . ?
N22 C32 1.452(19) . ?
N23 C36 1.37(3) . ?
N23 C34 1.46(3) . ?
N23 C32 1.46(2) . ?
N24 C34 1.30(2) . ?
N24 C60 1.43(2) . ?
N24 C33 1.482(19) . ?
N25 C37 1.317(17) . ?
N25 C39 1.415(17) . ?
N25 C35 1.472(19) . ?
N26 C37 1.428(17) . ?
N26 C41 1.442(18) . ?
N26 C38 1.449(18) . ?
N27 C40 1.38(2) . ?
N27 C38 1.429(18) . ?
N27 C42 1.45(2) . ?
N28 C40 1.43(2) . ?
N28 C36 1.47(2) . ?
N28 C39 1.52(2) . ?
N29 C43 1.401(19) . ?
N29 C45 1.433(15) . ?
N29 C41 1.461(17) . ?
N30 C43 1.335(15) . ?
N30 C44 1.44(2) . ?
N30 C47 1.516(19) . ?
N31 C46 1.36(2) . ?
N31 C44 1.402(18) . ?
N31 C48 1.45(2) . ?
N32 C46 1.344(17) . ?
N32 C42 1.46(2) . ?
N32 C45 1.528(15) . ?
N33 C47 1.40(2) . ?
N33 C49 1.40(2) . ?
N33 C51 1.494(19) . ?
N34 C53 1.409(9) . ?
N34 C50 1.46(2) . ?
N34 C49 1.47(2) . ?
N35 C52 1.32(2) . ?
N35 C50 1.40(2) . ?
N35 C54 1.43(2) . ?
N36 C52 1.37(2) . ?
N36 C51 1.46(2) . ?
N36 C48 1.50(2) . ?
N37 C55 1.345(19) . ?
N37 C53 1.424(9) . ?
N37 C57 1.44(3) . ?
N38 C55 1.28(2) . ?
N38 C59 1.43(2) . ?
N38 C56 1.45(2) . ?
N39 C58 1.33(2) . ?
N39 C56 1.43(2) . ?
N39 C60 1.55(2) . ?
N40 C58 1.39(2) . ?
N40 C57 1.46(2) . ?
N40 C54 1.46(2) . ?
C2 C3 1.53(3) . ?
C2 H2 0.9800 . ?
C3 H3 0.9800 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C8 C9 1.56(3) . ?
C8 H8 0.9800 . ?
C9 H9 0.9800 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C14 C15 1.60(3) . ?
C14 H14 0.9800 . ?
C15 H15 0.9800 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C20 C21 1.57(3) . ?
C20 H20 0.9800 . ?
C21 H21 0.9800 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C26 C27 1.59(3) . ?
C26 H26 0.9800 . ?
C27 H27 0.9800 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C32 C33 1.63(3) . ?
C32 H32 0.9800 . ?
C33 H33 0.9800 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C38 C39 1.52(3) . ?
C38 H38 0.9800 . ?
C39 H39 0.9800 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C44 C45 1.45(3) . ?
C44 H44 0.9800 . ?
C45 H45 0.9800 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C50 C51 1.53(3) . ?
C50 H50 0.9800 . ?
C51 H51 0.9800 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C56 C57 1.60(4) . ?
C56 H56 0.9800 . ?
C57 H57 0.9800 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
