#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:25:04 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179059 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/21/4302155.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_4302155
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            'C168 H260 N114 O160 Re13 Yb5'
_chemical_formula_weight         9722.70
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.921(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   22.6367(8)
_cell_length_b                   30.5839(11)
_cell_length_c                   22.9937(4)
_cell_measurement_reflns_used    367110
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.94
_cell_volume                     15916.9(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 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method
'two φ and four ω scans with 2° steps (476 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  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0892
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            367110
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.488
_exptl_absorpt_correction_T_max  0.678
_exptl_absorpt_correction_T_min  0.492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.029
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             9342
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         4.033
_refine_diff_density_min         -3.481
_refine_diff_density_rms         0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2167
_refine_ls_number_reflns         30629
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1350P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1971
_refine_ls_wR_factor_ref         0.2144
_reflns_number_gt                19204
_reflns_number_total             30629
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900328z_si_001_14.cif
_cod_data_source_block           14
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4302155
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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 0.66933(3) 0.7500 0.33292(3) 0.02342(16) Uani 1 2 d S . .
Yb2 Yb 0.69110(2) 0.438795(18) 0.28723(2) 0.03154(14) Uani 1 1 d . . .
Yb3 Yb 0.16151(9) 0.27574(6) 0.06140(6) 0.0808(5) Uani 0.50 1 d P . .
Yb4 Yb 0.95585(3) 0.2500 0.67654(3) 0.02998(18) Uani 1 2 d S . .
Re1 Re 0.71473(5) 0.55916(4) 0.23129(5) 0.0425(3) Uani 1 1 d . . .
Re2 Re 0.2519(4) 0.2500 0.2100(4) 0.065(2) Uani 1 2 d SD . .
Re3 Re 0.64138(3) 0.46608(2) 0.90004(3) 0.04908(17) Uani 1 1 d . . .
Re4 Re 0.92812(2) 0.36963(2) 0.33656(2) 0.04122(15) Uani 1 1 d . . .
Re5 Re 0.13250(4) 0.50993(3) 0.12551(3) 0.0723(2) Uani 1 1 d . . .
Re6 Re 0.09342(2) 0.468830(17) 0.38101(2) 0.03343(14) Uani 1 1 d . . .
Re7 Re 0.39420(2) 0.498885(18) 0.38642(2) 0.03716(14) Uani 1 1 d . . .
O1 O 0.5865(3) 0.7080(3) 0.3237(3) 0.0281(18) Uani 1 1 d . . .
O2 O 0.5414(4) 0.5160(3) 0.3385(4) 0.040(2) Uani 1 1 d . . .
O3 O 0.6763(3) 0.7063(2) 0.4151(3) 0.0287(18) Uani 1 1 d . . .
O4 O 0.6605(4) 0.5154(3) 0.4551(3) 0.039(2) Uani 1 1 d . . .
O5 O 0.8361(3) 0.6799(3) 0.3760(4) 0.040(2) Uani 1 1 d . . .
O6 O 0.8073(3) 0.4900(2) 0.4525(3) 0.0273(17) Uani 1 1 d . . .
O7 O 0.9286(4) 0.6513(3) 0.2468(4) 0.049(2) Uani 1 1 d . . .
O8 O 0.8770(3) 0.4650(3) 0.3059(3) 0.036(2) Uani 1 1 d . . .
O9 O 0.8872(6) 0.6403(4) 0.1056(5) 0.086(4) Uani 1 1 d . . .
O10 O 0.8188(4) 0.4518(3) 0.1573(3) 0.047(2) Uani 1 1 d . . .
O11 O 0.7366(5) 0.6584(4) 0.0668(6) 0.086(4) Uani 1 1 d . . .
O12 O 0.6621(4) 0.4693(3) 0.0942(3) 0.053(3) Uani 1 1 d . . .
O13 O 0.6155(3) 0.6874(3) 0.1594(3) 0.035(2) Uani 1 1 d . . .
O14 O 0.5355(4) 0.4961(3) 0.1700(3) 0.035(2) Uani 1 1 d . . .
O15 O 0.6585(5) 0.7500 0.2311(4) 0.027(2) Uani 1 2 d S . .
O16 O 0.7047(3) 0.6833(3) 0.2961(3) 0.0345(19) Uani 1 1 d . . .
O17 O 0.7710(4) 0.7500 0.3461(4) 0.029(3) Uani 1 2 d S . .
O18 O 0.7206(6) 0.5045(4) 0.2512(6) 0.060(4) Uani 1 1 d . . .
O19 O 0.7874(11) 0.5740(8) 0.2083(10) 0.077(7) Uani 1 1 d U . .
O20 O 0.6632(12) 0.5661(12) 0.1733(10) 0.094(10) Uani 1 1 d U . .
O21 O 0.6934(9) 0.5940(6) 0.2883(6) 0.064(6) Uani 1 1 d U . .
O22 O 0.7097(4) 0.3704(3) 0.3374(4) 0.039(2) Uani 1 1 d . . .
O23 O 0.6273(4) 0.3779(3) 0.2897(4) 0.054(3) Uani 1 1 d . . .
O24 O 0.6441(5) 0.3175(3) 0.3382(5) 0.066(3) Uani 1 1 d . . .
O25 O 0.6696(5) 0.4211(4) 0.1906(4) 0.062(3) Uani 1 1 d . . .
O26 O 0.7775(4) 0.4094(3) 0.2505(4) 0.047(2) Uani 1 1 d . . .
O27 O 0.7683(4) 0.4567(3) 0.3526(4) 0.046(2) Uani 1 1 d . . .
O28 O 0.6476(3) 0.4540(3) 0.3735(3) 0.0349(19) Uani 1 1 d . . .
O29 O 0.6009(4) 0.4684(3) 0.2620(4) 0.049(2) Uani 1 1 d . . .
O30 O 0.0953(6) 0.2500 0.1251(6) 0.054(4) Uani 1 2 d S . .
O31 O 0.1481(5) 0.2500 0.3810(6) 0.053(4) Uani 1 2 d S . .
O32 O 0.1705(5) 0.3481(4) 0.1134(4) 0.073(3) Uani 1 1 d . . .
O33 O 0.2137(4) 0.3576(3) 0.3752(3) 0.039(2) Uani 1 1 d . . .
O34 O 0.3380(4) 0.3721(4) 0.0897(3) 0.054(3) Uani 1 1 d . . .
O35 O 0.3687(4) 0.3839(3) 0.3528(4) 0.055(3) Uani 1 1 d . . .
O36 O 0.4707(4) 0.3092(4) 0.0740(3) 0.051(3) Uani 1 1 d . . .
O37 O 0.4941(4) 0.3081(3) 0.3389(3) 0.043(2) Uani 1 1 d . . .
O38 O 0.2136(11) 0.2500 0.1412(7) 0.077(7) Uani 1 2 d SD . .
O39 O 0.2368(12) 0.2992(8) 0.2429(12) 0.078(8) Uani 1 1 d DU . .
O40 O 0.3269(6) 0.2500 0.1927(16) 0.078(9) Uani 1 2 d SDU . .
O41 O 0.2877(8) 0.2500 0.0469(6) 0.073(5) Uani 1 2 d S . .
O42 O 0.0525(10) 0.2500 0.0213(8) 0.108(6) Uani 1 2 d SU . .
O43 O 0.0835(11) 0.3206(9) 0.0302(10) 0.081(7) Uani 0.50 1 d P . .
O44 O 0.8960(5) 0.2500 0.8562(5) 0.046(3) Uani 1 2 d S . .
O45 O 0.6277(6) 0.2500 0.8469(6) 0.075(5) Uani 1 2 d S . .
O46 O 0.9037(3) 0.3602(3) 0.7903(3) 0.039(2) Uani 1 1 d . . .
O47 O 0.6314(4) 0.3495(4) 0.7715(4) 0.053(3) Uani 1 1 d . . .
O48 O 0.9122(3) 0.3886(3) 0.6265(3) 0.038(2) Uani 1 1 d . . .
O49 O 0.6480(3) 0.3678(3) 0.6049(4) 0.044(2) Uani 1 1 d . . .
O50 O 0.9173(3) 0.3101(3) 0.4987(3) 0.0306(18) Uani 1 1 d . . .
O51 O 0.6480(3) 0.3095(3) 0.4811(3) 0.036(2) Uani 1 1 d . . .
O52 O 1.0572(6) 0.2500 0.6671(5) 0.073(5) Uani 1 2 d S . .
O53 O 0.8772(5) 0.2500 0.7393(5) 0.046(3) Uani 1 2 d S . .
O54 O 0.8676(7) 0.2714(6) 0.6240(7) 0.045(5) Uani 0.50 1 d P . .
O55 O 1.0022(7) 0.2742(6) 0.7649(6) 0.039(4) Uani 0.50 1 d P . .
O56 O 0.9718(7) 0.3108(6) 0.7277(7) 0.034(4) Uani 0.50 1 d P . .
O57 O 0.9471(7) 0.3258(6) 0.6894(7) 0.036(4) Uani 0.50 1 d P . .
O58 O 0.9378(7) 0.3035(6) 0.6158(7) 0.039(4) Uani 0.50 1 d PU . .
O59 O 0.9816(7) 0.2794(6) 0.5857(7) 0.039(4) Uani 0.50 1 d P . .
O60 O 0.6006(9) 0.4218(8) 0.9129(9) 0.091(6) Uani 1 1 d U . .
O61 O 0.7066(6) 0.4568(6) 0.9356(7) 0.116(5) Uani 1 1 d U . .
O62 O 0.6157(8) 0.5155(6) 0.9058(6) 0.123(5) Uani 1 1 d U . .
O63 O 0.6491(6) 0.4585(6) 0.8220(6) 0.110(5) Uani 1 1 d U . .
O64 O 0.8543(4) 0.3636(3) 0.3145(5) 0.062(3) Uani 1 1 d . . .
O65 O 0.9714(4) 0.3894(3) 0.2809(4) 0.052(3) Uani 1 1 d . . .
O66 O 0.9545(4) 0.3184(3) 0.3550(4) 0.049(2) Uani 1 1 d . . .
O67 O 0.9341(5) 0.4033(4) 0.3970(4) 0.061(3) Uani 1 1 d U . .
O68 O 0.0610(12) 0.5119(10) 0.1501(11) 0.096(8) Uani 1 1 d U . .
O69 O 0.1551(6) 0.4743(5) 0.0749(5) 0.085(4) Uani 1 1 d U . .
O70 O 0.1819(7) 0.5057(5) 0.1813(6) 0.032(4) Uani 1 1 d U . .
O71 O 0.1343(9) 0.5627(7) 0.1016(8) 0.147(7) Uani 1 1 d U . .
O72 O 0.0605(5) 0.4774(4) 0.3147(5) 0.076(3) Uani 1 1 d . . .
O73 O 0.0671(6) 0.5056(5) 0.4287(6) 0.091(4) Uani 1 1 d . . .
O74 O 0.1674(4) 0.4753(4) 0.3751(5) 0.061(3) Uani 1 1 d . . .
O75 O 0.0792(4) 0.4169(3) 0.4046(5) 0.059(3) Uani 1 1 d . . .
O76 O 0.4181(4) 0.5501(3) 0.4077(5) 0.061(3) Uani 1 1 d . . .
O77 O 0.4049(4) 0.4924(4) 0.3135(4) 0.059(3) Uani 1 1 d . . .
O78 O 0.4321(3) 0.4598(3) 0.4254(3) 0.041(2) Uani 1 1 d . . .
O79 O 0.3189(4) 0.4953(3) 0.3992(4) 0.049(2) Uani 1 1 d . . .
O80 O 0.5948(16) 0.2500 0.7278(14) 0.187(12) Uani 1 2 d SU . .
O81 O 1.0290(4) 0.3489(3) 0.4778(3) 0.045(2) Uani 1 1 d . . .
O82 O 0.3702(8) 0.3033(6) 0.4107(7) 0.133(6) Uani 1 1 d U . .
O83 O 0.4462(15) 0.2500 -0.0411(14) 0.183(12) Uani 1 2 d SU . .
O84 O 0.5350(4) 0.3421(3) 0.4488(4) 0.050(2) Uani 1 1 d . . .
O85 O 0.5466(4) 0.4251(4) 0.4129(5) 0.061(3) Uani 1 1 d . . .
O86 O -0.0138(17) 0.3101(14) -0.0516(16) 0.077(11) Uani 1 1 d U . .
O87 O 0.5483(11) 0.2500 0.5344(11) 0.131(8) Uani 1 2 d SU . .
O88 O 0.4586(9) 0.2500 0.4396(8) 0.099(6) Uani 1 2 d S . .
O89 O 0.7554(5) 0.2500 0.2221(5) 0.051(3) Uani 1 2 d SU . .
O90 O 1.1159(7) 0.2927(6) 0.4824(6) 0.124(6) Uani 1 1 d . . .
O91 O 0.6960(9) 0.2654(6) 0.5837(8) 0.067(6) Uani 0.50 1 d PU . .
O92 O 1.1393(8) 0.2644(7) 0.7514(7) 0.058(8) Uani 0.50 1 d P . .
O93 O 0.0386(15) 0.6145(11) 0.0404(13) 0.054(8) Uani 0.50 1 d PU . .
O94 O 0.0653(4) 0.5847(4) -0.0041(4) 0.036(2) Uani 0.50 1 d PU . .
N1 N 0.5228(4) 0.6544(3) 0.2903(4) 0.030(2) Uani 1 1 d . . .
N2 N 0.5375(4) 0.6605(3) 0.3851(4) 0.032(2) Uani 1 1 d . . .
N3 N 0.5340(4) 0.5810(3) 0.3861(4) 0.031(2) Uani 1 1 d . . .
N4 N 0.4980(4) 0.5772(3) 0.2960(4) 0.027(2) Uani 1 1 d . . .
N5 N 0.6130(4) 0.6604(3) 0.4613(4) 0.025(2) Uani 1 1 d . . .
N6 N 0.7089(4) 0.6525(3) 0.4767(4) 0.024(2) Uani 1 1 d . . .
N7 N 0.6993(4) 0.5759(3) 0.5017(4) 0.030(2) Uani 1 1 d . . .
N8 N 0.6088(4) 0.5806(3) 0.4633(4) 0.028(2) Uani 1 1 d . . .
N9 N 0.8093(4) 0.6356(3) 0.4537(4) 0.029(2) Uani 1 1 d . . .
N10 N 0.8884(4) 0.6194(3) 0.4022(4) 0.028(2) Uani 1 1 d . . .
N11 N 0.8766(4) 0.5431(3) 0.4299(4) 0.027(2) Uani 1 1 d . . .
N12 N 0.8039(4) 0.5607(3) 0.4867(4) 0.026(2) Uani 1 1 d . . .
N13 N 0.9446(4) 0.5987(3) 0.3176(4) 0.029(2) Uani 1 1 d . . .
N14 N 0.9655(5) 0.5840(4) 0.2274(4) 0.049(3) Uani 1 1 d . . .
N15 N 0.9359(5) 0.5070(4) 0.2493(4) 0.036(3) Uani 1 1 d . . .
N16 N 0.9310(4) 0.5225(4) 0.3432(4) 0.037(3) Uani 1 1 d . . .
N17 N 0.9261(5) 0.5734(4) 0.1292(5) 0.047(3) Uani 1 1 d . . .
N18 N 0.8551(5) 0.5774(4) 0.0616(5) 0.049(3) Uani 1 1 d . . .
N19 N 0.8278(5) 0.5021(4) 0.0829(4) 0.038(3) Uani 1 1 d . . .
N20 N 0.8992(6) 0.4980(4) 0.1499(4) 0.046(3) Uani 1 1 d . . .
N21 N 0.7560(5) 0.5910(4) 0.0272(5) 0.047(3) Uani 1 1 d . . .
N22 N 0.6636(5) 0.6087(4) 0.0464(4) 0.042(3) Uani 1 1 d . . .
N23 N 0.6312(5) 0.5328(3) 0.0475(4) 0.037(3) Uani 1 1 d . . .
N24 N 0.7287(5) 0.5169(4) 0.0496(5) 0.042(3) Uani 1 1 d . . .
N25 N 0.5779(5) 0.6306(3) 0.1023(4) 0.035(2) Uani 1 1 d . . .
N26 N 0.5364(4) 0.6434(3) 0.1875(4) 0.033(2) Uani 1 1 d . . .
N27 N 0.5074(4) 0.5670(3) 0.1926(4) 0.030(2) Uani 1 1 d . . .
N28 N 0.5481(5) 0.5533(4) 0.1072(4) 0.039(3) Uani 1 1 d . . .
N29 N 0.6614(5) 0.3533(4) 0.3220(4) 0.045(3) Uani 1 1 d . . .
N30 N 0.0687(5) 0.2848(4) 0.2088(4) 0.044(3) Uani 1 1 d . . .
N31 N 0.0922(5) 0.2865(4) 0.3107(4) 0.044(3) Uani 1 1 d . . .
N32 N 0.1168(5) 0.3550(4) 0.1966(4) 0.050(3) Uani 1 1 d . . .
N33 N 0.2006(5) 0.3945(5) 0.1870(4) 0.052(3) Uani 1 1 d . . .
N34 N 0.2155(5) 0.4013(4) 0.2910(4) 0.043(3) Uani 1 1 d . . .
N35 N 0.1395(4) 0.3569(4) 0.3026(4) 0.039(3) Uani 1 1 d . . .
N36 N 0.3051(5) 0.4077(5) 0.1732(5) 0.061(4) Uani 1 1 d . . .
N37 N 0.4015(5) 0.3982(4) 0.1609(4) 0.043(3) Uani 1 1 d . . .
N38 N 0.4140(6) 0.3998(4) 0.2675(5) 0.054(3) Uani 1 1 d . . .
N39 N 0.3182(6) 0.4172(4) 0.2766(5) 0.051(3) Uani 1 1 d . . .
N40 N 0.4881(5) 0.3535(4) 0.1523(4) 0.045(3) Uani 1 1 d . . .
N41 N 0.5352(5) 0.2891(4) 0.1491(4) 0.040(3) Uani 1 1 d . . .
N42 N 0.5430(4) 0.2891(4) 0.2548(4) 0.041(3) Uani 1 1 d . . .
N43 N 0.4997(5) 0.3543(4) 0.2590(5) 0.043(3) Uani 1 1 d . . .
N44 N 0.8154(4) 0.2861(4) 0.8935(5) 0.044(3) Uani 1 1 d . . .
N45 N 0.7083(5) 0.2863(4) 0.8901(4) 0.047(3) Uani 1 1 d . . .
N46 N 0.8166(5) 0.3547(4) 0.8415(4) 0.043(3) Uani 1 1 d . . .
N47 N 0.8205(4) 0.3994(4) 0.7643(4) 0.034(2) Uani 1 1 d . . .
N48 N 0.7140(4) 0.3898(4) 0.7534(4) 0.044(3) Uani 1 1 d . . .
N49 N 0.7089(4) 0.3551(5) 0.8391(5) 0.051(3) Uani 1 1 d . . .
N50 N 0.8266(4) 0.4177(3) 0.6596(4) 0.033(2) Uani 1 1 d . . .
N51 N 0.8319(4) 0.4032(3) 0.5665(4) 0.031(2) Uani 1 1 d . . .
N52 N 0.7244(4) 0.4009(3) 0.5571(4) 0.033(2) Uani 1 1 d . . .
N53 N 0.7190(4) 0.4081(4) 0.6523(4) 0.035(2) Uani 1 1 d . . .
N54 N 0.8369(4) 0.3548(3) 0.4821(4) 0.029(2) Uani 1 1 d . . .
N55 N 0.8398(4) 0.2903(3) 0.4388(4) 0.030(2) Uani 1 1 d . . .
N56 N 0.7332(4) 0.2886(3) 0.4322(4) 0.029(2) Uani 1 1 d . . .
N57 N 0.7281(5) 0.3555(3) 0.4720(4) 0.034(2) Uani 1 1 d . . .
C1 C 0.5525(5) 0.6761(4) 0.3326(5) 0.029(3) Uani 1 1 d . . .
C2 C 0.5019(5) 0.6212(4) 0.3794(5) 0.029(3) Uani 1 1 d . . .
H2 H 0.4669 0.6222 0.4039 0.034 Uiso 1 1 calc R . .
C3 C 0.4852(5) 0.6216(4) 0.3131(4) 0.028(3) Uani 1 1 d . . .
H3 H 0.4434 0.6288 0.3067 0.033 Uiso 1 1 calc R . .
C4 C 0.5264(5) 0.5545(4) 0.3400(5) 0.030(3) Uani 1 1 d . . .
C5 C 0.5574(4) 0.6796(4) 0.4404(5) 0.028(3) Uani 1 1 d . . .
H5A H 0.5273 0.6751 0.4693 0.034 Uiso 1 1 calc R . .
H5B H 0.5626 0.7109 0.4355 0.034 Uiso 1 1 calc R . .
C6 C 0.5536(6) 0.5644(4) 0.4437(5) 0.043(3) Uani 1 1 d . . .
H6A H 0.5240 0.5720 0.4720 0.051 Uiso 1 1 calc R . .
H6B H 0.5557 0.5328 0.4419 0.051 Uiso 1 1 calc R . .
C7 C 0.6666(5) 0.6758(4) 0.4480(5) 0.029(3) Uani 1 1 d . . .
C8 C 0.6823(5) 0.6196(4) 0.5145(5) 0.028(3) Uani 1 1 d . . .
H8 H 0.6874 0.6266 0.5558 0.034 Uiso 1 1 calc R . .
C9 C 0.6169(5) 0.6201(4) 0.4948(5) 0.033(3) Uani 1 1 d . . .
H9 H 0.5908 0.6212 0.5284 0.039 Uiso 1 1 calc R . .
C10 C 0.6572(5) 0.5539(4) 0.4719(5) 0.029(3) Uani 1 1 d . . .
C11 C 0.7702(5) 0.6657(4) 0.4792(5) 0.030(3) Uani 1 1 d . . .
H11A H 0.7740 0.6936 0.4596 0.036 Uiso 1 1 calc R . .
H11B H 0.7819 0.6699 0.5196 0.036 Uiso 1 1 calc R . .
C12 C 0.7521(5) 0.5547(4) 0.5221(5) 0.029(3) Uani 1 1 d . . .
H12A H 0.7442 0.5236 0.5250 0.035 Uiso 1 1 calc R . .
H12B H 0.7612 0.5653 0.5610 0.035 Uiso 1 1 calc R . .
C13 C 0.8447(5) 0.6482(4) 0.4063(5) 0.034(3) Uani 1 1 d . . .
C14 C 0.8911(5) 0.5870(4) 0.4479(5) 0.029(3) Uani 1 1 d . . .
H14 H 0.9284 0.5883 0.4700 0.035 Uiso 1 1 calc R . .
C15 C 0.8365(5) 0.6016(4) 0.4860(5) 0.028(3) Uani 1 1 d . . .
H15 H 0.8487 0.6111 0.5252 0.034 Uiso 1 1 calc R . .
C16 C 0.8284(5) 0.5272(4) 0.4552(4) 0.029(3) Uani 1 1 d . . .
C17 C 0.9398(5) 0.6273(4) 0.3652(5) 0.036(3) Uani 1 1 d . . .
H17A H 0.9376 0.6571 0.3507 0.044 Uiso 1 1 calc R . .
H17B H 0.9754 0.6250 0.3890 0.044 Uiso 1 1 calc R . .
C18 C 0.9208(5) 0.5149(4) 0.4031(5) 0.033(3) Uani 1 1 d . . .
H18A H 0.9579 0.5185 0.4242 0.039 Uiso 1 1 calc R . .
H18B H 0.9086 0.4848 0.4078 0.039 Uiso 1 1 calc R . .
C19 C 0.9432(5) 0.6139(5) 0.2619(6) 0.045(4) Uani 1 1 d . . .
C20 C 0.9790(6) 0.5417(5) 0.2585(5) 0.039(3) Uani 1 1 d . . .
H20 H 1.0194 0.5317 0.2517 0.047 Uiso 1 1 calc R . .
C21 C 0.9699(5) 0.5549(4) 0.3219(5) 0.030(3) Uani 1 1 d . . .
H21 H 1.0074 0.5551 0.3438 0.036 Uiso 1 1 calc R . .
C22 C 0.9105(5) 0.4958(4) 0.3005(5) 0.030(3) Uani 1 1 d . . .
C23 C 0.9755(6) 0.5888(6) 0.1656(5) 0.052(4) Uani 1 1 d . . .
H23A H 1.0107 0.5726 0.1555 0.063 Uiso 1 1 calc R . .
H23B H 0.9826 0.6194 0.1571 0.063 Uiso 1 1 calc R . .
C24 C 0.9330(7) 0.4797(5) 0.1985(6) 0.051(4) Uani 1 1 d . . .
H24A H 0.9156 0.4519 0.2090 0.061 Uiso 1 1 calc R . .
H24B H 0.9729 0.4740 0.1858 0.061 Uiso 1 1 calc R . .
C25 C 0.8885(7) 0.6020(5) 0.1011(6) 0.055(4) Uani 1 1 d . . .
C26 C 0.8713(6) 0.5313(5) 0.0605(5) 0.044(4) Uani 1 1 d . . .
H26 H 0.8852 0.5222 0.0222 0.053 Uiso 1 1 calc R . .
C27 C 0.9226(7) 0.5288(6) 0.1094(6) 0.054(4) Uani 1 1 d . . .
H27 H 0.9600 0.5188 0.0933 0.065 Uiso 1 1 calc R . .
C28 C 0.8459(6) 0.4810(4) 0.1344(5) 0.041(3) Uani 1 1 d . . .
C29 C 0.8173(7) 0.5962(5) 0.0197(6) 0.053(4) Uani 1 1 d . . .
H29A H 0.8272 0.5840 -0.0178 0.064 Uiso 1 1 calc R . .
H29B H 0.8257 0.6272 0.0183 0.064 Uiso 1 1 calc R . .
C30 C 0.7768(7) 0.4866(5) 0.0503(5) 0.049(4) Uani 1 1 d . . .
H30A H 0.7883 0.4808 0.0106 0.059 Uiso 1 1 calc R . .
H30B H 0.7636 0.4592 0.0670 0.059 Uiso 1 1 calc R . .
C31 C 0.7193(8) 0.6211(5) 0.0486(6) 0.055(4) Uani 1 1 d . . .
C32 C 0.6574(6) 0.5672(4) 0.0165(5) 0.042(3) Uani 1 1 d . . .
H32 H 0.6378 0.5711 -0.0215 0.051 Uiso 1 1 calc R . .
C33 C 0.7252(6) 0.5540(5) 0.0089(6) 0.043(3) Uani 1 1 d . . .
H33 H 0.7343 0.5456 -0.0311 0.051 Uiso 1 1 calc R . .
C34 C 0.6737(8) 0.5046(5) 0.0687(5) 0.056(4) Uani 1 1 d . . .
C35 C 0.6155(6) 0.6395(4) 0.0526(5) 0.041(3) Uani 1 1 d . . .
H35A H 0.5913 0.6389 0.0173 0.049 Uiso 1 1 calc R . .
H35B H 0.6318 0.6687 0.0565 0.049 Uiso 1 1 calc R . .
C36 C 0.5699(6) 0.5277(5) 0.0571(6) 0.043(3) Uani 1 1 d . . .
H36A H 0.5615 0.4970 0.0636 0.052 Uiso 1 1 calc R . .
H36B H 0.5483 0.5367 0.0223 0.052 Uiso 1 1 calc R . .
C37 C 0.5809(5) 0.6566(4) 0.1498(5) 0.038(3) Uani 1 1 d . . .
C38 C 0.5021(5) 0.6084(4) 0.1617(5) 0.030(3) Uani 1 1 d . . .
H38 H 0.4606 0.6169 0.1563 0.036 Uiso 1 1 calc R . .
C39 C 0.5324(6) 0.6003(5) 0.1022(5) 0.039(3) Uani 1 1 d . . .
H39 H 0.5047 0.6054 0.0696 0.047 Uiso 1 1 calc R . .
C40 C 0.5312(5) 0.5358(4) 0.1581(5) 0.034(3) Uani 1 1 d . . .
C41 C 0.5161(5) 0.6716(3) 0.2298(5) 0.028(3) Uani 1 1 d . . .
H41A H 0.4746 0.6776 0.2221 0.034 Uiso 1 1 calc R . .
H41B H 0.5373 0.6990 0.2270 0.034 Uiso 1 1 calc R . .
C42 C 0.4747(6) 0.5558(5) 0.2449(5) 0.042(3) Uani 1 1 d . . .
H42A H 0.4336 0.5640 0.2393 0.050 Uiso 1 1 calc R . .
H42B H 0.4762 0.5244 0.2506 0.050 Uiso 1 1 calc R . .
C43 C 0.0800(9) 0.2500 0.1770(8) 0.044(5) Uani 1 2 d S . .
C44 C 0.0505(5) 0.2760(8) 0.2657(2) 0.044(6) Uani 1 1 d . . .
H44 H 0.0113 0.2880 0.2734 0.053 Uiso 1 1 calc R . .
C45 C 0.1152(9) 0.2500 0.3372(8) 0.048(5) Uani 1 2 d S . .
C46 C 0.0690(7) 0.3273(4) 0.1825(7) 0.072(5) Uani 1 1 d . . .
H46A H 0.0678 0.3235 0.1406 0.087 Uiso 1 1 calc R . .
H46B H 0.0328 0.3421 0.1931 0.087 Uiso 1 1 calc R . .
C47 C 0.0993(6) 0.3293(5) 0.3323(6) 0.047(3) Uani 1 1 d . . .
H47A H 0.1123 0.3273 0.3727 0.057 Uiso 1 1 calc R . .
H47B H 0.0609 0.3434 0.3319 0.057 Uiso 1 1 calc R . .
C48 C 0.1635(9) 0.3642(6) 0.1627(6) 0.070(6) Uani 1 1 d . . .
C49 C 0.1794(6) 0.4104(5) 0.2411(6) 0.051(4) Uani 1 1 d . . .
H49 H 0.1688 0.4415 0.2388 0.062 Uiso 1 1 calc R . .
C50 C 0.1245(6) 0.3813(6) 0.2537(6) 0.054(4) Uani 1 1 d . . .
H50 H 0.0896 0.3993 0.2608 0.064 Uiso 1 1 calc R . .
C51 C 0.1903(6) 0.3697(5) 0.3276(6) 0.049(4) Uani 1 1 d . . .
C52 C 0.2446(7) 0.4156(6) 0.1529(6) 0.065(5) Uani 1 1 d . . .
H52A H 0.2373 0.4469 0.1531 0.078 Uiso 1 1 calc R . .
H52B H 0.2407 0.4056 0.1130 0.078 Uiso 1 1 calc R . .
C53 C 0.2653(6) 0.4264(5) 0.3060(6) 0.050(4) Uani 1 1 d . . .
H53A H 0.2728 0.4229 0.3474 0.060 Uiso 1 1 calc R . .
H53B H 0.2555 0.4569 0.2994 0.060 Uiso 1 1 calc R . .
C54 C 0.3474(6) 0.3909(6) 0.1363(6) 0.060(5) Uani 1 1 d . . .
C55 C 0.3973(7) 0.4245(5) 0.2128(6) 0.055(4) Uani 1 1 d . . .
H55 H 0.4198 0.4518 0.2094 0.066 Uiso 1 1 calc R . .
C56 C 0.3331(7) 0.4331(5) 0.2212(6) 0.055(4) Uani 1 1 d . . .
H56 H 0.3241 0.4644 0.2175 0.066 Uiso 1 1 calc R . .
C57 C 0.3691(7) 0.3983(5) 0.3031(5) 0.049(4) Uani 1 1 d . . .
C58 C 0.4557(6) 0.3905(5) 0.1298(6) 0.050(4) Uani 1 1 d . . .
H58A H 0.4462 0.3855 0.0890 0.060 Uiso 1 1 calc R . .
H58B H 0.4804 0.4163 0.1325 0.060 Uiso 1 1 calc R . .
C59 C 0.4731(6) 0.3924(5) 0.2852(5) 0.044(3) Uani 1 1 d . . .
H59A H 0.4745 0.3891 0.3272 0.053 Uiso 1 1 calc R . .
H59B H 0.4963 0.4180 0.2756 0.053 Uiso 1 1 calc R . .
C60 C 0.4957(5) 0.3160(5) 0.1195(5) 0.038(3) Uani 1 1 d . . .
C61 C 0.5581(5) 0.3079(5) 0.2006(5) 0.041(3) Uani 1 1 d . . .
H61 H 0.6010 0.3114 0.1980 0.049 Uiso 1 1 calc R . .
C62 C 0.5267(6) 0.3549(5) 0.2038(5) 0.042(3) Uani 1 1 d . . .
H62 H 0.5556 0.3786 0.2012 0.051 Uiso 1 1 calc R . .
C63 C 0.5114(5) 0.3172(4) 0.2889(5) 0.037(3) Uani 1 1 d . . .
C64 C 0.5575(10) 0.2500 0.1220(9) 0.060(6) Uani 1 2 d S . .
H64A H 0.6003 0.2500 0.1247 0.072 Uiso 1 2 calc SR . .
H64B H 0.5462 0.2500 0.0812 0.072 Uiso 1 2 calc SR . .
C65 C 0.5707(8) 0.2500 0.2786(7) 0.036(4) Uani 1 2 d S . .
H65A H 0.6124 0.2500 0.2694 0.043 Uiso 1 2 calc SR . .
H65B H 0.5673 0.2500 0.3206 0.043 Uiso 1 2 calc SR . .
C66 C 0.8489(9) 0.2500 0.8776(8) 0.048(5) Uani 1 2 d S . .
C67 C 0.7620(6) 0.2754(5) 0.9215(6) 0.049(4) Uani 1 1 d . . .
H67 H 0.7616 0.2870 0.9613 0.059 Uiso 1 1 calc R . .
C68 C 0.6770(8) 0.2500 0.8737(8) 0.047(5) Uani 1 2 d S . .
C69 C 0.8396(6) 0.3297(5) 0.8897(6) 0.048(3) Uani 1 1 d . . .
H69A H 0.8314 0.3451 0.9255 0.057 Uiso 1 1 calc R . .
H69B H 0.8821 0.3275 0.8864 0.057 Uiso 1 1 calc R . .
C70 C 0.6842(6) 0.3300(6) 0.8845(6) 0.058(4) Uani 1 1 d . . .
H70A H 0.6419 0.3279 0.8778 0.069 Uiso 1 1 calc R . .
H70B H 0.6906 0.3454 0.9210 0.069 Uiso 1 1 calc R . .
C71 C 0.8519(5) 0.3710(5) 0.7949(5) 0.039(3) Uani 1 1 d . . .
C72 C 0.7633(6) 0.4073(5) 0.7860(5) 0.044(3) Uani 1 1 d . . .
H72 H 0.7576 0.4385 0.7936 0.053 Uiso 1 1 calc R . .
C73 C 0.7608(6) 0.3799(5) 0.8452(6) 0.051(4) Uani 1 1 d . . .
H73 H 0.7601 0.3989 0.8795 0.061 Uiso 1 1 calc R . .
C74 C 0.6785(5) 0.3621(5) 0.7875(6) 0.044(3) Uani 1 1 d . . .
C75 C 0.8467(6) 0.4264(5) 0.7202(5) 0.040(3) Uani 1 1 d . . .
H75A H 0.8892 0.4225 0.7224 0.048 Uiso 1 1 calc R . .
H75B H 0.8385 0.4567 0.7293 0.048 Uiso 1 1 calc R . .
C76 C 0.6892(5) 0.4155(6) 0.7044(6) 0.051(4) Uani 1 1 d . . .
H76A H 0.6479 0.4080 0.6989 0.061 Uiso 1 1 calc R . .
H76B H 0.6915 0.4464 0.7140 0.061 Uiso 1 1 calc R . .
C77 C 0.8618(5) 0.4020(4) 0.6191(5) 0.028(3) Uani 1 1 d . . .
C78 C 0.7753(5) 0.4267(4) 0.5707(5) 0.031(3) Uani 1 1 d . . .
H78 H 0.7755 0.4542 0.5489 0.038 Uiso 1 1 calc R . .
C79 C 0.7713(5) 0.4346(4) 0.6380(6) 0.037(3) Uani 1 1 d . . .
H79 H 0.7660 0.4656 0.6476 0.045 Uiso 1 1 calc R . .
C80 C 0.6913(5) 0.3890(4) 0.6047(5) 0.031(3) Uani 1 1 d . . .
C81 C 0.8590(6) 0.3934(4) 0.5110(5) 0.038(3) Uani 1 1 d . . .
H81A H 0.8531 0.4183 0.4853 0.046 Uiso 1 1 calc R . .
H81B H 0.9012 0.3901 0.5173 0.046 Uiso 1 1 calc R . .
C82 C 0.7022(5) 0.3928(4) 0.4980(5) 0.033(3) Uani 1 1 d . . .
H82A H 0.6597 0.3888 0.4989 0.040 Uiso 1 1 calc R . .
H82B H 0.7102 0.4183 0.4742 0.040 Uiso 1 1 calc R . .
C83 C 0.8682(5) 0.3179(4) 0.4762(5) 0.028(3) Uani 1 1 d . . .
C84 C 0.7876(5) 0.3092(4) 0.4143(5) 0.029(3) Uani 1 1 d . . .
H84 H 0.7897 0.3112 0.3719 0.035 Uiso 1 1 calc R . .
C85 C 0.7855(5) 0.3563(4) 0.4434(5) 0.029(3) Uani 1 1 d . . .
H85 H 0.7882 0.3798 0.4146 0.035 Uiso 1 1 calc R . .
C86 C 0.6979(6) 0.3179(5) 0.4644(5) 0.039(3) Uani 1 1 d . . .
C87 C 0.8660(7) 0.2500 0.4164(7) 0.031(4) Uani 1 2 d S . .
H87A H 0.8620 0.2500 0.3744 0.037 Uiso 1 2 calc SR . .
H87B H 0.9078 0.2500 0.4261 0.037 Uiso 1 2 calc SR . .
C88 C 0.7073(8) 0.2500 0.4056(8) 0.037(4) Uani 1 2 d S . .
H88A H 0.7147 0.2500 0.3642 0.044 Uiso 1 2 calc SR . .
H88B H 0.6649 0.2500 0.4111 0.044 Uiso 1 2 calc SR . .
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 O1 68.6(4) . 4_575 ?
O1 Yb1 O17 145.67(19) . . ?
O1 Yb1 O17 145.67(19) 4_575 . ?
O1 Yb1 O3 116.5(3) . 4_575 ?
O1 Yb1 O3 78.2(3) 4_575 4_575 ?
O17 Yb1 O3 80.7(3) . 4_575 ?
O1 Yb1 O3 78.2(3) . . ?
O1 Yb1 O3 116.5(3) 4_575 . ?
O17 Yb1 O3 80.7(3) . . ?
O3 Yb1 O3 70.5(4) 4_575 . ?
O1 Yb1 O15 80.5(3) . . ?
O1 Yb1 O15 80.5(3) 4_575 . ?
O17 Yb1 O15 102.6(4) . . ?
O3 Yb1 O15 144.75(19) 4_575 . ?
O3 Yb1 O15 144.75(19) . . ?
O1 Yb1 O16 76.2(3) . . ?
O1 Yb1 O16 137.6(3) 4_575 . ?
O17 Yb1 O16 72.8(2) . . ?
O3 Yb1 O16 140.7(3) 4_575 . ?
O3 Yb1 O16 77.0(3) . . ?
O15 Yb1 O16 70.8(2) . . ?
O1 Yb1 O16 137.6(3) . 4_575 ?
O1 Yb1 O16 76.2(3) 4_575 4_575 ?
O17 Yb1 O16 72.8(2) . 4_575 ?
O3 Yb1 O16 77.0(3) 4_575 4_575 ?
O3 Yb1 O16 140.7(3) . 4_575 ?
O15 Yb1 O16 70.8(2) . 4_575 ?
O16 Yb1 O16 120.1(4) . 4_575 ?
O28 Yb2 O18 105.7(4) . . ?
O28 Yb2 O29 75.2(3) . . ?
O18 Yb2 O29 80.0(4) . . ?
O28 Yb2 O26 140.7(3) . . ?
O18 Yb2 O26 87.4(4) . . ?
O29 Yb2 O26 144.1(3) . . ?
O28 Yb2 O25 142.3(3) . . ?
O18 Yb2 O25 85.1(4) . . ?
O29 Yb2 O25 71.3(4) . . ?
O26 Yb2 O25 74.2(3) . . ?
O28 Yb2 O27 73.9(3) . . ?
O18 Yb2 O27 78.9(4) . . ?
O29 Yb2 O27 135.8(3) . . ?
O26 Yb2 O27 72.6(3) . . ?
O25 Yb2 O27 143.7(3) . . ?
O28 Yb2 O23 82.3(3) . . ?
O18 Yb2 O23 152.7(4) . . ?
O29 Yb2 O23 77.0(3) . . ?
O26 Yb2 O23 102.9(4) . . ?
O25 Yb2 O23 73.8(4) . . ?
O27 Yb2 O23 128.1(3) . . ?
O28 Yb2 O22 80.5(3) . . ?
O18 Yb2 O22 152.3(4) . . ?
O29 Yb2 O22 127.3(3) . . ?
O26 Yb2 O22 72.5(3) . . ?
O25 Yb2 O22 106.6(3) . . ?
O27 Yb2 O22 77.0(3) . . ?
O23 Yb2 O22 53.7(3) . . ?
O30 Yb3 O38 72.6(7) . . ?
O30 Yb3 O43 84.1(7) . . ?
O38 Yb3 O43 144.9(8) . . ?
O30 Yb3 O32 92.8(3) . . ?
O38 Yb3 O32 83.4(3) . . ?
O43 Yb3 O32 71.7(7) . . ?
O30 Yb3 O42 60.8(5) . . ?
O38 Yb3 O42 128.1(6) . . ?
O43 Yb3 O42 52.6(6) . . ?
O32 Yb3 O42 118.5(4) . . ?
O30 Yb3 O41 128.9(4) . . ?
O38 Yb3 O41 61.4(7) . . ?
O43 Yb3 O41 147.0(6) . . ?
O32 Yb3 O41 102.4(3) . . ?
O42 Yb3 O41 138.2(4) . . ?
O58 Yb4 O58 96.9(9) 4_565 . ?
O58 Yb4 O56 171.8(6) 4_565 . ?
O58 Yb4 O56 74.9(7) . . ?
O58 Yb4 O56 171.8(6) . 4_565 ?
O56 Yb4 O56 113.3(10) . 4_565 ?
O58 Yb4 O53 105.2(5) . . ?
O56 Yb4 O53 77.9(4) . . ?
O58 Yb4 O52 96.6(5) . . ?
O56 Yb4 O52 84.1(4) . . ?
O53 Yb4 O52 146.7(4) . . ?
O58 Yb4 O57 143.6(6) 4_565 . ?
O56 Yb4 O57 140.5(7) 4_565 . ?
O53 Yb4 O57 81.6(4) . . ?
O52 Yb4 O57 95.6(4) . . ?
O53 Yb4 O57 81.6(4) . 4_565 ?
O52 Yb4 O57 95.6(4) . 4_565 ?
O58 Yb4 O59 76.4(6) . 4_565 ?
O56 Yb4 O59 138.3(6) . 4_565 ?
O56 Yb4 O59 96.3(6) 4_565 4_565 ?
O53 Yb4 O59 139.3(4) . 4_565 ?
O52 Yb4 O59 69.9(5) . 4_565 ?
O57 Yb4 O59 120.8(6) . 4_565 ?
O57 Yb4 O59 76.0(6) 4_565 4_565 ?
O58 Yb4 O59 76.4(6) 4_565 . ?
O56 Yb4 O59 96.3(6) . . ?
O56 Yb4 O59 138.3(6) 4_565 . ?
O53 Yb4 O59 139.3(4) . . ?
O52 Yb4 O59 69.9(5) . . ?
O57 Yb4 O59 76.0(6) . . ?
O57 Yb4 O59 120.8(6) 4_565 . ?
O58 Yb4 O55 148.2(6) 4_565 . ?
O58 Yb4 O55 112.8(6) . . ?
O56 Yb4 O55 75.2(6) 4_565 . ?
O53 Yb4 O55 78.5(5) . . ?
O52 Yb4 O55 69.9(5) . . ?
O57 Yb4 O55 67.9(6) . . ?
O57 Yb4 O55 103.6(6) 4_565 . ?
O59 Yb4 O55 139.5(6) 4_565 . ?
O59 Yb4 O55 121.6(6) . . ?
O58 Yb4 O55 112.8(6) 4_565 4_565 ?
O58 Yb4 O55 148.2(6) . 4_565 ?
O56 Yb4 O55 75.2(6) . 4_565 ?
O53 Yb4 O55 78.5(5) . 4_565 ?
O52 Yb4 O55 69.9(5) . 4_565 ?
O57 Yb4 O55 103.6(6) . 4_565 ?
O57 Yb4 O55 67.9(6) 4_565 4_565 ?
O59 Yb4 O55 121.6(6) 4_565 4_565 ?
O59 Yb4 O55 139.5(6) . 4_565 ?
O18 Re1 O21 114.0(10) . . ?
O18 Re1 O20 111(2) . . ?
O21 Re1 O20 108(2) . . ?
O18 Re1 O19 104.7(9) . . ?
O21 Re1 O19 109.2(12) . . ?
O20 Re1 O19 110(2) . . ?
O39 Re2 O39 122(2) . 4_565 ?
O39 Re2 O40 107.6(8) . . ?
O39 Re2 O40 107.6(8) 4_565 . ?
O39 Re2 O38 106.9(8) . . ?
O39 Re2 O38 106.9(8) 4_565 . ?
O40 Re2 O38 104.8(8) . . ?
O62 Re3 O60 122.7(11) . . ?
O62 Re3 O61 115.2(8) . . ?
O60 Re3 O61 105.0(10) . . ?
O62 Re3 O63 103.8(7) . . ?
O60 Re3 O63 97.7(9) . . ?
O61 Re3 O63 110.8(7) . . ?
O66 Re4 O67 108.6(4) . . ?
O66 Re4 O65 107.6(4) . . ?
O67 Re4 O65 110.3(5) . . ?
O66 Re4 O64 107.5(5) . . ?
O67 Re4 O64 110.9(5) . . ?
O65 Re4 O64 111.8(4) . . ?
O69 Re5 O70 105.8(7) . . ?
O69 Re5 O71 112.4(8) . . ?
O70 Re5 O71 107.3(8) . . ?
O69 Re5 O68 123.2(11) . . ?
O70 Re5 O68 111.5(10) . . ?
O71 Re5 O68 95.7(12) . . ?
O73 Re6 O74 109.6(6) . . ?
O73 Re6 O72 108.9(6) . . ?
O74 Re6 O72 109.2(6) . . ?
O73 Re6 O75 110.1(7) . . ?
O74 Re6 O75 109.0(5) . . ?
O72 Re6 O75 110.2(5) . . ?
O77 Re7 O78 110.7(5) . . ?
O77 Re7 O76 109.6(5) . . ?
O78 Re7 O76 109.4(5) . . ?
O77 Re7 O79 108.3(5) . . ?
O78 Re7 O79 110.6(4) . . ?
O76 Re7 O79 108.2(5) . . ?
C1 O1 Yb1 157.5(5) . . ?
C7 O3 Yb1 159.0(5) . . ?
Re1 O18 Yb2 157.3(8) . . ?
N29 O22 Yb2 94.7(5) . . ?
N29 O23 Yb2 96.4(5) . . ?
C43 O30 Yb3 145.0(8) . 4_565 ?
C43 O30 Yb3 145.0(8) . . ?
C48 O32 Yb3 140.0(10) . . ?
Re2 O38 Yb3 159.6(3) . 4_565 ?
Re2 O38 Yb3 159.6(3) . . ?
C1 N1 C3 112.1(9) . . ?
C1 N1 C41 122.8(9) . . ?
C3 N1 C41 122.6(9) . . ?
C1 N2 C2 111.1(9) . . ?
C1 N2 C5 124.0(10) . . ?
C2 N2 C5 124.9(9) . . ?
C4 N3 C2 111.9(9) . . ?
C4 N3 C6 122.2(10) . . ?
C2 N3 C6 122.2(10) . . ?
C4 N4 C42 122.1(10) . . ?
C4 N4 C3 111.5(9) . . ?
C42 N4 C3 125.3(10) . . ?
C7 N5 C9 111.9(9) . . ?
C7 N5 C5 124.0(10) . . ?
C9 N5 C5 123.9(9) . . ?
C7 N6 C11 122.8(9) . . ?
C7 N6 C8 110.9(9) . . ?
C11 N6 C8 124.9(9) . . ?
C10 N7 C8 112.5(9) . . ?
C10 N7 C12 121.4(10) . . ?
C8 N7 C12 125.8(10) . . ?
C10 N8 C6 122.4(10) . . ?
C10 N8 C9 109.6(9) . . ?
C6 N8 C9 124.6(10) . . ?
C15 N9 C13 110.9(9) . . ?
C15 N9 C11 122.1(9) . . ?
C13 N9 C11 120.6(10) . . ?
C13 N10 C14 115.2(9) . . ?
C13 N10 C17 121.8(10) . . ?
C14 N10 C17 120.6(9) . . ?
C16 N11 C14 113.4(9) . . ?
C16 N11 C18 122.5(10) . . ?
C14 N11 C18 121.0(9) . . ?
C16 N12 C12 122.4(10) . . ?
C16 N12 C15 115.3(9) . . ?
C12 N12 C15 122.1(10) . . ?
C19 N13 C17 121.2(11) . . ?
C19 N13 C21 112.4(10) . . ?
C17 N13 C21 123.6(9) . . ?
C19 N14 C23 126.0(14) . . ?
C19 N14 C20 112.7(10) . . ?
C23 N14 C20 121.3(13) . . ?
C22 N15 C24 122.9(11) . . ?
C22 N15 C20 110.4(9) . . ?
C24 N15 C20 124.3(10) . . ?
C22 N16 C21 112.3(9) . . ?
C22 N16 C18 123.2(11) . . ?
C21 N16 C18 124.1(10) . . ?
C25 N17 C27 115.0(12) . . ?
C25 N17 C23 121.7(13) . . ?
C27 N17 C23 121.6(12) . . ?
C25 N18 C29 123.1(12) . . ?
C25 N18 C26 113.6(12) . . ?
C29 N18 C26 122.4(11) . . ?
C28 N19 C26 113.4(10) . . ?
C28 N19 C30 120.4(11) . . ?
C26 N19 C30 124.4(10) . . ?
C28 N20 C27 114.7(11) . . ?
C28 N20 C24 120.6(12) . . ?
C27 N20 C24 123.8(12) . . ?
C31 N21 C33 111.2(12) . . ?
C31 N21 C29 125.8(13) . . ?
C33 N21 C29 123.0(12) . . ?
C31 N22 C35 122.0(12) . . ?
C31 N22 C32 110.9(12) . . ?
C35 N22 C32 123.2(12) . . ?
C34 N23 C32 110.5(12) . . ?
C34 N23 C36 123.9(12) . . ?
C32 N23 C36 125.6(11) . . ?
C34 N24 C30 120.7(12) . . ?
C34 N24 C33 111.9(11) . . ?
C30 N24 C33 122.7(10) . . ?
C37 N25 C39 115.0(10) . . ?
C37 N25 C35 120.1(11) . . ?
C39 N25 C35 124.3(10) . . ?
C41 N26 C37 120.5(10) . . ?
C41 N26 C38 124.5(9) . . ?
C37 N26 C38 110.3(10) . . ?
C40 N27 C38 110.9(9) . . ?
C40 N27 C42 121.7(10) . . ?
C38 N27 C42 124.6(10) . . ?
C40 N28 C36 124.5(11) . . ?
C40 N28 C39 112.5(10) . . ?
C36 N28 C39 122.2(10) . . ?
O24 N29 O22 124.6(9) . . ?
O24 N29 O23 120.0(9) . . ?
O22 N29 O23 115.2(8) . . ?
O24 N29 Yb2 174.8(8) . . ?
O22 N29 Yb2 58.9(4) . . ?
O23 N29 Yb2 56.3(4) . . ?
C43 N30 C44 116.0(18) . . ?
C43 N30 C46 119.7(12) . . ?
C44 N30 C46 124.8(14) . . ?
C45 N31 C47 124.0(11) . . ?
C45 N31 C44 111.3(17) . . ?
C47 N31 C44 123.0(16) . . ?
C48 N32 C46 126.6(14) . . ?
C48 N32 C50 107.6(12) . . ?
C46 N32 C50 125.7(12) . . ?
C48 N33 C49 112.2(12) . . ?
C48 N33 C52 120.7(13) . . ?
C49 N33 C52 124.7(15) . . ?
C53 N34 C51 124.1(11) . . ?
C53 N34 C49 122.5(12) . . ?
C51 N34 C49 112.6(12) . . ?
C51 N35 C50 112.9(12) . . ?
C51 N35 C47 121.2(11) . . ?
C50 N35 C47 123.9(11) . . ?
C54 N36 C52 121.3(12) . . ?
C54 N36 C56 111.0(12) . . ?
C52 N36 C56 122.5(13) . . ?
C54 N37 C55 111.4(12) . . ?
C54 N37 C58 122.1(12) . . ?
C55 N37 C58 124.4(13) . . ?
C57 N38 C59 123.5(12) . . ?
C57 N38 C55 110.6(13) . . ?
C59 N38 C55 122.9(12) . . ?
C56 N39 C53 125.5(13) . . ?
C56 N39 C57 108.9(12) . . ?
C53 N39 C57 124.5(11) . . ?
C60 N40 C58 121.4(11) . . ?
C60 N40 C62 112.8(11) . . ?
C58 N40 C62 124.3(12) . . ?
C60 N41 C61 113.5(11) . . ?
C60 N41 C64 120.4(13) . . ?
C61 N41 C64 125.1(13) . . ?
C63 N42 C61 112.5(12) . . ?
C63 N42 C65 121.7(11) . . ?
C61 N42 C65 123.8(12) . . ?
C63 N43 C62 112.4(11) . . ?
C63 N43 C59 123.0(11) . . ?
C62 N43 C59 123.4(11) . . ?
C66 N44 C67 114.2(13) . . ?
C66 N44 C69 120.5(11) . . ?
C67 N44 C69 124.5(12) . . ?
C68 N45 C70 122.3(12) . . ?
C68 N45 C67 112.3(13) . . ?
C70 N45 C67 124.7(13) . . ?
C69 N46 C71 124.1(11) . . ?
C69 N46 C73 122.0(10) . . ?
C71 N46 C73 110.4(11) . . ?
C71 N47 C72 114.3(10) . . ?
C71 N47 C75 121.8(10) . . ?
C72 N47 C75 122.7(10) . . ?
C74 N48 C72 112.3(10) . . ?
C74 N48 C76 121.9(10) . . ?
C72 N48 C76 118.7(12) . . ?
C74 N49 C73 113.9(11) . . ?
C74 N49 C70 121.4(11) . . ?
C73 N49 C70 124.0(11) . . ?
C77 N50 C79 114.8(9) . . ?
C77 N50 C75 123.0(10) . . ?
C79 N50 C75 120.9(10) . . ?
C77 N51 C81 123.8(9) . . ?
C77 N51 C78 111.7(9) . . ?
C81 N51 C78 122.4(9) . . ?
C80 N52 C78 114.6(9) . . ?
C80 N52 C82 120.6(10) . . ?
C78 N52 C82 124.1(10) . . ?
C80 N53 C76 121.8(10) . . ?
C80 N53 C79 114.3(9) . . ?
C76 N53 C79 119.9(11) . . ?
C83 N54 C81 123.8(10) . . ?
C83 N54 C85 112.6(9) . . ?
C81 N54 C85 121.6(10) . . ?
C83 N55 C84 112.2(10) . . ?
C83 N55 C87 123.7(11) . . ?
C84 N55 C87 122.8(11) . . ?
C86 N56 C88 120.5(11) . . ?
C86 N56 C84 111.3(10) . . ?
C88 N56 C84 125.1(11) . . ?
C86 N57 C82 121.9(11) . . ?
C86 N57 C85 114.0(10) . . ?
C82 N57 C85 123.5(10) . . ?
O1 C1 N1 124.2(9) . . ?
O1 C1 N2 125.7(10) . . ?
N1 C1 N2 110.0(10) . . ?
N3 C2 N2 114.8(9) . . ?
N3 C2 C3 103.0(9) . . ?
N2 C2 C3 102.0(9) . . ?
N3 C2 H2 112.1 . . ?
N2 C2 H2 112.1 . . ?
C3 C2 H2 112.1 . . ?
N1 C3 N4 116.0(9) . . ?
N1 C3 C2 103.2(9) . . ?
N4 C3 C2 102.3(9) . . ?
N1 C3 H3 111.5 . . ?
N4 C3 H3 111.5 . . ?
C2 C3 H3 111.5 . . ?
O2 C4 N3 124.7(10) . . ?
O2 C4 N4 126.1(10) . . ?
N3 C4 N4 109.2(10) . . ?
N2 C5 N5 112.0(9) . . ?
N2 C5 H5A 109.2 . . ?
N5 C5 H5A 109.2 . . ?
N2 C5 H5B 109.2 . . ?
N5 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
N8 C6 N3 114.7(10) . . ?
N8 C6 H6A 108.6 . . ?
N3 C6 H6A 108.6 . . ?
N8 C6 H6B 108.6 . . ?
N3 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
O3 C7 N5 125.6(10) . . ?
O3 C7 N6 124.7(9) . . ?
N5 C7 N6 109.7(10) . . ?
N7 C8 N6 114.0(9) . . ?
N7 C8 C9 102.2(9) . . ?
N6 C8 C9 102.8(9) . . ?
N7 C8 H8 112.3 . . ?
N6 C8 H8 112.3 . . ?
C9 C8 H8 112.3 . . ?
N8 C9 N5 116.3(9) . . ?
N8 C9 C8 104.9(10) . . ?
N5 C9 C8 102.3(9) . . ?
N8 C9 H9 110.9 . . ?
N5 C9 H9 110.9 . . ?
C8 C9 H9 111.0 . . ?
O4 C10 N7 126.0(10) . . ?
O4 C10 N8 124.6(10) . . ?
N7 C10 N8 109.4(10) . . ?
N9 C11 N6 114.1(9) . . ?
N9 C11 H11A 108.7 . . ?
N6 C11 H11A 108.7 . . ?
N9 C11 H11B 108.7 . . ?
N6 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
N7 C12 N12 116.0(9) . . ?
N7 C12 H12A 108.3 . . ?
N12 C12 H12A 108.3 . . ?
N7 C12 H12B 108.3 . . ?
N12 C12 H12B 108.3 . . ?
H12A C12 H12B 107.4 . . ?
O5 C13 N10 127.1(10) . . ?
O5 C13 N9 125.1(11) . . ?
N10 C13 N9 107.8(10) . . ?
N11 C14 N10 115.0(9) . . ?
N11 C14 C15 104.2(9) . . ?
N10 C14 C15 100.6(9) . . ?
N11 C14 H14 112.0 . . ?
N10 C14 H14 112.0 . . ?
C15 C14 H14 112.1 . . ?
N9 C15 N12 114.8(9) . . ?
N9 C15 C14 104.6(8) . . ?
N12 C15 C14 99.4(9) . . ?
N9 C15 H15 112.3 . . ?
N12 C15 H15 112.3 . . ?
C14 C15 H15 112.3 . . ?
O6 C16 N11 129.2(11) . . ?
O6 C16 N12 123.7(10) . . ?
N11 C16 N12 107.2(10) . . ?
N13 C17 N10 114.8(10) . . ?
N13 C17 H17A 108.6 . . ?
N10 C17 H17A 108.6 . . ?
N13 C17 H17B 108.6 . . ?
N10 C17 H17B 108.5 . . ?
H17A C17 H17B 107.6 . . ?
N16 C18 N11 115.8(10) . . ?
N16 C18 H18A 108.3 . . ?
N11 C18 H18A 108.3 . . ?
N16 C18 H18B 108.3 . . ?
N11 C18 H18B 108.3 . . ?
H18A C18 H18B 107.4 . . ?
O7 C19 N14 125.1(12) . . ?
O7 C19 N13 125.5(14) . . ?
N14 C19 N13 109.0(12) . . ?
N15 C20 N14 115.3(10) . . ?
N15 C20 C21 103.4(9) . . ?
N14 C20 C21 101.4(10) . . ?
N15 C20 H20 112.0 . . ?
N14 C20 H20 112.0 . . ?
C21 C20 H20 112.0 . . ?
N16 C21 N13 114.8(9) . . ?
N16 C21 C20 103.8(10) . . ?
N13 C21 C20 103.7(9) . . ?
N16 C21 H21 111.3 . . ?
N13 C21 H21 111.4 . . ?
C20 C21 H21 111.4 . . ?
O8 C22 N16 126.9(10) . . ?
O8 C22 N15 123.7(10) . . ?
N16 C22 N15 109.3(10) . . ?
N14 C23 N17 113.5(11) . . ?
N14 C23 H23A 108.9 . . ?
N17 C23 H23A 108.8 . . ?
N14 C23 H23B 108.9 . . ?
N17 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
N15 C24 N20 114.6(12) . . ?
N15 C24 H24A 108.6 . . ?
N20 C24 H24A 108.6 . . ?
N15 C24 H24B 108.6 . . ?
N20 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
O9 C25 N17 127.5(12) . . ?
O9 C25 N18 125.5(12) . . ?
N17 C25 N18 106.8(13) . . ?
N19 C26 N18 115.1(11) . . ?
N19 C26 C27 102.2(10) . . ?
N18 C26 C27 102.3(11) . . ?
N19 C26 H26 112.1 . . ?
N18 C26 H26 112.1 . . ?
C27 C26 H26 112.1 . . ?
N20 C27 N17 115.9(12) . . ?
N20 C27 C26 102.5(12) . . ?
N17 C27 C26 102.3(12) . . ?
N20 C27 H27 111.8 . . ?
N17 C27 H27 111.8 . . ?
C26 C27 H27 111.8 . . ?
O10 C28 N20 128.6(12) . . ?
O10 C28 N19 124.3(12) . . ?
N20 C28 N19 107.0(11) . . ?
N18 C29 N21 117.5(12) . . ?
N18 C29 H29A 107.9 . . ?
N21 C29 H29A 107.9 . . ?
N18 C29 H29B 107.9 . . ?
N21 C29 H29B 107.9 . . ?
H29A C29 H29B 107.2 . . ?
N24 C30 N19 113.2(12) . . ?
N24 C30 H30A 108.9 . . ?
N19 C30 H30A 108.9 . . ?
N24 C30 H30B 108.9 . . ?
N19 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
O11 C31 N22 124.0(14) . . ?
O11 C31 N21 123.3(15) . . ?
N22 C31 N21 112.7(13) . . ?
N23 C32 N22 116.9(10) . . ?
N23 C32 C33 106.2(10) . . ?
N22 C32 C33 100.8(11) . . ?
N23 C32 H32 110.8 . . ?
N22 C32 H32 110.8 . . ?
C33 C32 H32 110.8 . . ?
N21 C33 N24 114.4(11) . . ?
N21 C33 C32 103.9(11) . . ?
N24 C33 C32 99.6(10) . . ?
N21 C33 H33 112.6 . . ?
N24 C33 H33 112.6 . . ?
C32 C33 H33 112.6 . . ?
O12 C34 N24 125.3(14) . . ?
O12 C34 N23 123.5(15) . . ?
N24 C34 N23 110.3(12) . . ?
N22 C35 N25 113.9(10) . . ?
N22 C35 H35A 108.8 . . ?
N25 C35 H35A 108.8 . . ?
N22 C35 H35B 108.8 . . ?
N25 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
N23 C36 N28 113.7(10) . . ?
N23 C36 H36A 108.8 . . ?
N28 C36 H36A 108.8 . . ?
N23 C36 H36B 108.8 . . ?
N28 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
O13 C37 N25 127.8(10) . . ?
O13 C37 N26 124.5(11) . . ?
N25 C37 N26 107.7(11) . . ?
N26 C38 N27 113.9(9) . . ?
N26 C38 C39 103.7(9) . . ?
N27 C38 C39 104.9(10) . . ?
N26 C38 H38 111.3 . . ?
N27 C38 H38 111.3 . . ?
C39 C38 H38 111.3 . . ?
N25 C39 N28 118.1(11) . . ?
N25 C39 C38 103.2(10) . . ?
N28 C39 C38 101.1(10) . . ?
N25 C39 H39 111.2 . . ?
N28 C39 H39 111.2 . . ?
C38 C39 H39 111.2 . . ?
O14 C40 N28 123.8(11) . . ?
O14 C40 N27 125.8(10) . . ?
N28 C40 N27 110.3(11) . . ?
N26 C41 N1 114.0(9) . . ?
N26 C41 H41A 108.8 . . ?
N1 C41 H41A 108.7 . . ?
N26 C41 H41B 108.7 . . ?
N1 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
N4 C42 N27 112.4(10) . . ?
N4 C42 H42A 109.1 . . ?
N27 C42 H42A 109.1 . . ?
N4 C42 H42B 109.1 . . ?
N27 C42 H42B 109.1 . . ?
H42A C42 H42B 107.9 . . ?
O30 C43 N30 126.2(8) . 4_565 ?
O30 C43 N30 126.2(8) . . ?
N30 C43 N30 107.5(16) 4_565 . ?
N30 C44 N31 115.6(11) . . ?
N30 C44 C44 101.0(12) . 4_565 ?
N31 C44 C44 103.1(11) . 4_565 ?
N30 C44 H44 111.8 . . ?
N31 C44 H44 112.5 . . ?
C44 C44 H44 111.8 4_565 . ?
O31 C45 N31 125.3(8) . 4_565 ?
O31 C45 N31 125.3(8) . . ?
N31 C45 N31 109.1(16) 4_565 . ?
N32 C46 N30 117.1(12) . . ?
N32 C46 H46A 108.0 . . ?
N30 C46 H46A 108.0 . . ?
N32 C46 H46B 108.1 . . ?
N30 C46 H46B 108.1 . . ?
H46A C46 H46B 107.3 . . ?
N31 C47 N35 116.8(11) . . ?
N31 C47 H47A 108.1 . . ?
N35 C47 H47A 108.1 . . ?
N31 C47 H47B 108.1 . . ?
N35 C47 H47B 108.1 . . ?
H47A C47 H47B 107.3 . . ?
O32 C48 N32 123.5(18) . . ?
O32 C48 N33 123.7(17) . . ?
N32 C48 N33 112.7(12) . . ?
N33 C49 N34 116.0(11) . . ?
N33 C49 C50 104.2(12) . . ?
N34 C49 C50 100.7(11) . . ?
N33 C49 H49 111.7 . . ?
N34 C49 H49 111.7 . . ?
C50 C49 H49 111.7 . . ?
N35 C50 N32 115.5(13) . . ?
N35 C50 C49 105.8(11) . . ?
N32 C50 C49 102.6(10) . . ?
N35 C50 H50 110.8 . . ?
N32 C50 H50 110.8 . . ?
C49 C50 H50 110.8 . . ?
O33 C51 N35 129.3(12) . . ?
O33 C51 N34 123.4(12) . . ?
N35 C51 N34 107.3(12) . . ?
N33 C52 N36 114.0(11) . . ?
N33 C52 H52A 108.7 . . ?
N36 C52 H52A 108.7 . . ?
N33 C52 H52B 108.7 . . ?
N36 C52 H52B 108.7 . . ?
H52A C52 H52B 107.6 . . ?
N34 C53 N39 117.2(12) . . ?
N34 C53 H53A 108.0 . . ?
N39 C53 H53A 108.0 . . ?
N34 C53 H53B 108.0 . . ?
N39 C53 H53B 108.0 . . ?
H53A C53 H53B 107.2 . . ?
O34 C54 N37 125.5(13) . . ?
O34 C54 N36 126.4(13) . . ?
N37 C54 N36 108.1(14) . . ?
N37 C55 C56 106.3(13) . . ?
N37 C55 N38 112.9(12) . . ?
C56 C55 N38 102.2(11) . . ?
N37 C55 H55 111.7 . . ?
C56 C55 H55 111.6 . . ?
N38 C55 H55 111.7 . . ?
N39 C56 N36 112.7(12) . . ?
N39 C56 C55 107.7(12) . . ?
N36 C56 C55 102.5(11) . . ?
N39 C56 H56 111.2 . . ?
N36 C56 H56 111.2 . . ?
C55 C56 H56 111.2 . . ?
O35 C57 N38 127.7(15) . . ?
O35 C57 N39 121.9(12) . . ?
N38 C57 N39 110.3(11) . . ?
N40 C58 N37 112.4(11) . . ?
N40 C58 H58A 109.1 . . ?
N37 C58 H58A 109.1 . . ?
N40 C58 H58B 109.1 . . ?
N37 C58 H58B 109.1 . . ?
H58A C58 H58B 107.9 . . ?
N38 C59 N43 114.0(11) . . ?
N38 C59 H59A 108.7 . . ?
N43 C59 H59A 108.7 . . ?
N38 C59 H59B 108.8 . . ?
N43 C59 H59B 108.7 . . ?
H59A C59 H59B 107.6 . . ?
O36 C60 N41 128.2(12) . . ?
O36 C60 N40 123.9(12) . . ?
N41 C60 N40 107.9(10) . . ?
N41 C61 N42 118.8(11) . . ?
N41 C61 C62 104.3(10) . . ?
N42 C61 C62 102.1(10) . . ?
N41 C61 H61 110.3 . . ?
N42 C61 H61 110.3 . . ?
C62 C61 H61 110.3 . . ?
N43 C62 N40 117.8(11) . . ?
N43 C62 C61 103.2(10) . . ?
N40 C62 C61 101.3(10) . . ?
N43 C62 H62 111.2 . . ?
N40 C62 H62 111.2 . . ?
C61 C62 H62 111.2 . . ?
O37 C63 N43 126.2(12) . . ?
O37 C63 N42 124.1(12) . . ?
N43 C63 N42 109.6(11) . . ?
N41 C64 N41 111.9(16) . 4_565 ?
N41 C64 H64A 109.2 . . ?
N41 C64 H64A 109.2 4_565 . ?
N41 C64 H64B 109.2 . . ?
N41 C64 H64B 109.2 4_565 . ?
H64A C64 H64B 107.9 . . ?
N42 C65 N42 110.9(13) 4_565 . ?
N42 C65 H65A 109.5 4_565 . ?
N42 C65 H65A 109.5 . . ?
N42 C65 H65B 109.5 4_565 . ?
N42 C65 H65B 109.5 . . ?
H65A C65 H65B 108.1 . . ?
O44 C66 N44 127.5(8) . . ?
O44 C66 N44 127.5(8) . 4_565 ?
N44 C66 N44 105.0(17) . 4_565 ?
N44 C67 N45 115.8(11) . . ?
N44 C67 C67 103.3(8) . 4_565 ?
N45 C67 C67 103.3(8) . 4_565 ?
N44 C67 H67 111.2 . . ?
N45 C67 H67 111.2 . . ?
C67 C67 H67 111.3 4_565 . ?
O45 C68 N45 125.6(9) . 4_565 ?
O45 C68 N45 125.6(9) . . ?
N45 C68 N45 108.7(17) 4_565 . ?
N46 C69 N44 114.0(11) . . ?
N46 C69 H69A 108.8 . . ?
N44 C69 H69A 108.8 . . ?
N46 C69 H69B 108.8 . . ?
N44 C69 H69B 108.8 . . ?
H69A C69 H69B 107.7 . . ?
N49 C70 N45 114.3(11) . . ?
N49 C70 H70A 108.7 . . ?
N45 C70 H70A 108.7 . . ?
N49 C70 H70B 108.7 . . ?
N45 C70 H70B 108.7 . . ?
H70A C70 H70B 107.6 . . ?
O46 C71 N47 129.8(11) . . ?
O46 C71 N46 121.2(11) . . ?
N47 C71 N46 108.9(10) . . ?
N47 C72 N48 117.3(11) . . ?
N47 C72 C73 104.8(11) . . ?
N48 C72 C73 102.1(11) . . ?
N47 C72 H72 110.7 . . ?
N48 C72 H72 110.7 . . ?
C73 C72 H72 110.7 . . ?
N49 C73 N46 115.2(13) . . ?
N49 C73 C72 103.9(11) . . ?
N46 C73 C72 100.4(10) . . ?
N49 C73 H73 112.1 . . ?
N46 C73 H73 112.1 . . ?
C72 C73 H73 112.1 . . ?
O47 C74 N49 130.5(11) . . ?
O47 C74 N48 122.7(11) . . ?
N49 C74 N48 106.8(11) . . ?
N47 C75 N50 115.6(10) . . ?
N47 C75 H75A 108.4 . . ?
N50 C75 H75A 108.4 . . ?
N47 C75 H75B 108.4 . . ?
N50 C75 H75B 108.4 . . ?
H75A C75 H75B 107.4 . . ?
N53 C76 N48 112.5(11) . . ?
N53 C76 H76A 109.1 . . ?
N48 C76 H76A 109.1 . . ?
N53 C76 H76B 109.1 . . ?
N48 C76 H76B 109.1 . . ?
H76A C76 H76B 107.8 . . ?
O48 C77 N50 126.6(10) . . ?
O48 C77 N51 125.1(9) . . ?
N50 C77 N51 108.3(9) . . ?
N52 C78 N51 114.5(10) . . ?
N52 C78 C79 104.0(10) . . ?
N51 C78 C79 101.8(8) . . ?
N52 C78 H78 111.9 . . ?
N51 C78 H78 111.9 . . ?
C79 C78 H78 111.9 . . ?
N50 C79 N53 115.0(10) . . ?
N50 C79 C78 102.8(9) . . ?
N53 C79 C78 101.2(10) . . ?
N50 C79 H79 112.3 . . ?
N53 C79 H79 112.3 . . ?
C78 C79 H79 112.3 . . ?
O49 C80 N53 126.8(10) . . ?
O49 C80 N52 127.4(11) . . ?
N53 C80 N52 105.8(10) . . ?
N54 C81 N51 115.0(10) . . ?
N54 C81 H81A 108.5 . . ?
N51 C81 H81A 108.5 . . ?
N54 C81 H81B 108.5 . . ?
N51 C81 H81B 108.5 . . ?
H81A C81 H81B 107.5 . . ?
N57 C82 N52 112.9(10) . . ?
N57 C82 H82A 109.0 . . ?
N52 C82 H82A 109.0 . . ?
N57 C82 H82B 109.0 . . ?
N52 C82 H82B 109.0 . . ?
H82A C82 H82B 107.8 . . ?
O50 C83 N54 126.2(10) . . ?
O50 C83 N55 123.8(10) . . ?
N54 C83 N55 110.0(10) . . ?
N55 C84 N56 114.5(9) . . ?
N55 C84 C85 103.5(9) . . ?
N56 C84 C85 104.1(8) . . ?
N55 C84 H84 111.4 . . ?
N56 C84 H84 111.4 . . ?
C85 C84 H84 111.4 . . ?
N54 C85 N57 115.6(9) . . ?
N54 C85 C84 101.5(9) . . ?
N57 C85 C84 101.9(9) . . ?
N54 C85 H85 112.3 . . ?
N57 C85 H85 112.3 . . ?
C84 C85 H85 112.3 . . ?
O51 C86 N57 127.4(11) . . ?
O51 C86 N56 124.1(12) . . ?
N57 C86 N56 108.5(11) . . ?
N55 C87 N55 114.6(13) 4_565 . ?
N55 C87 H87A 108.6 . . ?
N55 C87 H87B 108.6 . . ?
H87A C87 H87B 107.6 . . ?
N56 C88 N56 109.2(14) . 4_565 ?
N56 C88 H88A 109.8 . . ?
N56 C88 H88B 109.9 . . ?
H88A C88 H88B 108.3 . . ?
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 2.280(7) . ?
Yb1 O1 2.280(7) 4_575 ?
Yb1 O17 2.317(10) . ?
Yb1 O3 2.318(7) 4_575 ?
Yb1 O3 2.318(7) . ?
Yb1 O15 2.351(9) . ?
Yb1 O16 2.353(8) . ?
Yb1 O16 2.353(8) 4_575 ?
Yb2 O28 2.278(8) . ?
Yb2 O18 2.277(11) . ?
Yb2 O29 2.298(8) . ?
Yb2 O26 2.324(9) . ?
Yb2 O25 2.331(9) . ?
Yb2 O27 2.351(9) . ?
Yb2 O23 2.359(9) . ?
Yb2 O22 2.423(8) . ?
Yb3 O30 2.253(12) . ?
Yb3 O38 2.304(12) . ?
Yb3 O43 2.34(3) . ?
Yb3 O32 2.521(13) . ?
Yb3 O42 2.74(2) . ?
Yb3 O41 2.986(17) . ?
Yb4 O58 2.184(16) . ?
Yb4 O56 2.228(15) . ?
Yb4 O53 2.310(11) . ?
Yb4 O52 2.309(13) . ?
Yb4 O57 2.347(17) . ?
Yb4 O59 2.355(16) . ?
Yb4 O55 2.389(14) . ?
Re1 O18 1.738(12) . ?
Re1 O21 1.763(10) . ?
Re1 O20 1.77(3) . ?
Re1 O19 1.79(2) . ?
Re2 O39 1.72(3) . ?
Re2 O40 1.749(10) . ?
Re2 O38 1.793(10) . ?
Re3 O62 1.626(17) . ?
Re3 O60 1.67(2) . ?
Re3 O61 1.701(13) . ?
Re3 O63 1.820(14) . ?
Re4 O66 1.727(9) . ?
Re4 O67 1.734(10) . ?
Re4 O65 1.733(9) . ?
Re4 O64 1.748(10) . ?
Re5 O69 1.680(12) . ?
Re5 O70 1.693(15) . ?
Re5 O71 1.71(2) . ?
Re5 O68 1.72(3) . ?
Re6 O73 1.686(12) . ?
Re6 O74 1.695(9) . ?
Re6 O72 1.706(9) . ?
Re6 O75 1.710(9) . ?
Re7 O77 1.709(10) . ?
Re7 O78 1.716(8) . ?
Re7 O76 1.726(9) . ?
Re7 O79 1.738(8) . ?
O1 C1 1.259(12) . ?
O2 C4 1.225(12) . ?
O3 C7 1.222(12) . ?
O4 C10 1.241(12) . ?
O5 C13 1.209(12) . ?
O6 C16 1.233(12) . ?
O7 C19 1.239(15) . ?
O8 C22 1.214(12) . ?
O9 C25 1.176(17) . ?
O10 C28 1.209(14) . ?
O11 C31 1.274(16) . ?
O12 C34 1.259(15) . ?
O13 C37 1.243(14) . ?
O14 C40 1.248(13) . ?
O22 N29 1.257(11) . ?
O23 N29 1.303(11) . ?
O24 N29 1.224(11) . ?
O30 C43 1.248(19) . ?
O30 Yb3 2.253(12) 4_565 ?
O31 C45 1.243(19) . ?
O32 C48 1.249(14) . ?
O33 C51 1.263(15) . ?
O34 C54 1.233(18) . ?
O35 C57 1.224(13) . ?
O36 C60 1.200(12) . ?
O37 C63 1.251(13) . ?
O38 Yb3 2.304(12) 4_565 ?
O41 Yb3 2.986(17) 4_565 ?
O42 Yb3 2.74(2) 4_565 ?
O44 C66 1.18(2) . ?
O45 C68 1.27(2) . ?
O46 C71 1.224(12) . ?
O47 C74 1.185(14) . ?
O48 C77 1.220(11) . ?
O49 C80 1.175(12) . ?
O50 C83 1.243(11) . ?
O51 C86 1.227(14) . ?
O54 O54 1.31(4) 4_565 ?
O55 O55 1.48(3) 4_565 ?
O55 O56 1.56(2) . ?
O56 O57 1.13(2) . ?
O58 O59 1.42(2) . ?
O59 O59 1.80(4) 4_565 ?
O91 O91 0.94(4) 4_565 ?
O92 O92 0.88(4) 4_565 ?
O93 O94 1.50(3) . ?
N1 C1 1.349(15) . ?
N1 C3 1.422(14) . ?
N1 C41 1.493(14) . ?
N2 C1 1.347(14) . ?
N2 C2 1.452(15) . ?
N2 C5 1.463(14) . ?
N3 C4 1.343(15) . ?
N3 C2 1.437(15) . ?
N3 C6 1.479(15) . ?
N4 C4 1.376(14) . ?
N4 C42 1.440(15) . ?
N4 C3 1.444(15) . ?
N5 C7 1.341(14) . ?
N5 C9 1.456(15) . ?
N5 C5 1.464(14) . ?
N6 C7 1.358(15) . ?
N6 C11 1.445(14) . ?
N6 C8 1.465(14) . ?
N7 C10 1.346(15) . ?
N7 C8 1.421(15) . ?
N7 C12 1.431(14) . ?
N8 C10 1.379(15) . ?
N8 C6 1.411(15) . ?
N8 C9 1.418(16) . ?
N9 C15 1.414(14) . ?
N9 C13 1.416(15) . ?
N9 C11 1.412(15) . ?
N10 C13 1.329(16) . ?
N10 C14 1.444(13) . ?
N10 C17 1.473(14) . ?
N11 C16 1.337(14) . ?
N11 C14 1.442(15) . ?
N11 C18 1.464(15) . ?
N12 C16 1.378(15) . ?
N12 C12 1.449(14) . ?
N12 C15 1.452(14) . ?
N13 C19 1.362(16) . ?
N13 C17 1.407(16) . ?
N13 C21 1.461(15) . ?
N14 C19 1.319(19) . ?
N14 C23 1.450(16) . ?
N14 C20 1.508(18) . ?
N15 C22 1.361(14) . ?
N15 C24 1.436(17) . ?
N15 C20 1.456(17) . ?
N16 C22 1.354(15) . ?
N16 C21 1.419(15) . ?
N16 C18 1.419(15) . ?
N17 C25 1.374(18) . ?
N17 C27 1.44(2) . ?
N17 C23 1.463(17) . ?
N18 C25 1.393(17) . ?
N18 C29 1.402(17) . ?
N18 C26 1.456(18) . ?
N19 C28 1.402(16) . ?
N19 C26 1.432(17) . ?
N19 C30 1.447(17) . ?
N20 C28 1.357(18) . ?
N20 C27 1.432(18) . ?
N20 C24 1.456(17) . ?
N21 C31 1.339(19) . ?
N21 C33 1.390(18) . ?
N21 C29 1.410(18) . ?
N22 C31 1.319(19) . ?
N22 C35 1.447(17) . ?
N22 C32 1.450(16) . ?
N23 C34 1.376(18) . ?
N23 C32 1.408(17) . ?
N23 C36 1.417(16) . ?
N24 C34 1.38(2) . ?
N24 C30 1.431(18) . ?
N24 C33 1.472(17) . ?
N25 C37 1.351(16) . ?
N25 C39 1.386(17) . ?
N25 C35 1.463(15) . ?
N26 C41 1.383(14) . ?
N26 C37 1.398(15) . ?
N26 C38 1.445(15) . ?
N27 C40 1.361(16) . ?
N27 C38 1.455(15) . ?
N27 C42 1.462(15) . ?
N28 C40 1.347(15) . ?
N28 C36 1.484(16) . ?
N28 C39 1.485(17) . ?
N30 C43 1.319(15) . ?
N30 C44 1.404(12) . ?
N30 C46 1.435(9) . ?
N31 C45 1.371(15) . ?
N31 C47 1.408(18) . ?
N31 C44 1.426(14) . ?
N32 C48 1.35(2) . ?
N32 C46 1.408(19) . ?
N32 C50 1.546(18) . ?
N33 C48 1.36(2) . ?
N33 C49 1.426(17) . ?
N33 C52 1.433(19) . ?
N34 C53 1.403(17) . ?
N34 C51 1.409(17) . ?
N34 C49 1.426(17) . ?
N35 C51 1.336(17) . ?
N35 C50 1.387(17) . ?
N35 C47 1.424(16) . ?
N36 C54 1.387(19) . ?
N36 C52 1.461(18) . ?
N36 C56 1.48(2) . ?
N37 C54 1.359(18) . ?
N37 C55 1.444(18) . ?
N37 C58 1.449(17) . ?
N38 C57 1.316(17) . ?
N38 C59 1.410(18) . ?
N38 C55 1.510(17) . ?
N39 C56 1.411(16) . ?
N39 C53 1.412(17) . ?
N39 C57 1.420(19) . ?
N40 C60 1.386(17) . ?
N40 C58 1.440(17) . ?
N40 C62 1.460(16) . ?
N41 C60 1.385(16) . ?
N41 C61 1.406(16) . ?
N41 C64 1.445(15) . ?
N42 C63 1.372(16) . ?
N42 C61 1.421(16) . ?
N42 C65 1.453(14) . ?
N43 C63 1.352(16) . ?
N43 C62 1.418(16) . ?
N43 C59 1.448(17) . ?
N44 C66 1.392(16) . ?
N44 C67 1.416(17) . ?
N44 C69 1.444(18) . ?
N45 C68 1.367(16) . ?
N45 C70 1.448(19) . ?
N45 C67 1.445(17) . ?
N46 C69 1.438(17) . ?
N46 C71 1.435(16) . ?
N46 C73 1.483(18) . ?
N47 C71 1.321(16) . ?
N47 C72 1.416(15) . ?
N47 C75 1.442(16) . ?
N48 C74 1.413(17) . ?
N48 C72 1.436(17) . ?
N48 C76 1.478(17) . ?
N49 C74 1.380(16) . ?
N49 C73 1.404(19) . ?
N49 C70 1.416(17) . ?
N50 C77 1.326(14) . ?
N50 C79 1.435(15) . ?
N50 C75 1.485(15) . ?
N51 C77 1.378(14) . ?
N51 C81 1.455(15) . ?
N51 C78 1.475(14) . ?
N52 C80 1.385(14) . ?
N52 C78 1.427(15) . ?
N52 C82 1.462(14) . ?
N53 C80 1.381(15) . ?
N53 C76 1.403(15) . ?
N53 C79 1.476(16) . ?
N54 C83 1.340(15) . ?
N54 C81 1.443(15) . ?
N54 C85 1.452(14) . ?
N55 C83 1.360(15) . ?
N55 C84 1.423(15) . ?
N55 C87 1.463(13) . ?
N56 C86 1.417(15) . ?
N56 C88 1.450(14) . ?
N56 C84 1.447(14) . ?
N57 C86 1.348(17) . ?
N57 C82 1.419(16) . ?
N57 C85 1.466(15) . ?
C2 C3 1.563(15) . ?
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 1.542(16) . ?
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 1.589(16) . ?
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 1.529(16) . ?
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 1.605(18) . ?
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 1.600(19) . ?
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 1.560(16) . ?
C38 H38 0.9800 . ?
C39 H39 0.9800 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 N30 1.319(15) 4_565 ?
C44 C44 1.59(5) 4_565 ?
C44 H44 0.9800 . ?
C45 N31 1.371(15) 4_565 ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C49 C50 1.56(2) . ?
C49 H49 0.9800 . ?
C50 H50 0.9800 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C55 C56 1.49(2) . ?
C55 H55 0.9800 . ?
C56 H56 0.9800 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C61 C62 1.60(2) . ?
C61 H61 0.9800 . ?
C62 H62 0.9800 . ?
C64 N41 1.445(15) 4_565 ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 N42 1.453(14) 4_565 ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 N44 1.392(16) 4_565 ?
C67 C67 1.56(3) 4_565 ?
C67 H67 0.9800 . ?
C68 N45 1.367(16) 4_565 ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C72 C73 1.600(17) . ?
C72 H72 0.9800 . ?
C73 H73 0.9800 . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C78 C79 1.570(17) . ?
C78 H78 0.9800 . ?
C79 H79 0.9800 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C84 C85 1.589(16) . ?
C84 H84 0.9800 . ?
C85 H85 0.9800 . ?
C87 N55 1.463(13) 4_565 ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C88 N56 1.450(14) 4_565 ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
