#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:25:04 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179059 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/21/4302153.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_4302153
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            'C72 H108 N51 O75 Re6 Yb3'
_chemical_formula_weight         4524.41
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 92.457(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.6501(8)
_cell_length_b                   17.2183(5)
_cell_length_c                   30.2918(10)
_cell_measurement_reflns_used    474369
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.94
_cell_volume                     11802.8(7)
_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 ten ω scans with 2° steps (782 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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            474369
_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    8.616
_exptl_absorpt_correction_T_max  0.356
_exptl_absorpt_correction_T_min  0.266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8628
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         6.182
_refine_diff_density_min         -6.669
_refine_diff_density_rms         0.373
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1864
_refine_ls_number_reflns         22310
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0665
_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)+(0.1340P)²+18.6261P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2002
_refine_ls_wR_factor_ref         0.2192
_reflns_number_gt                15211
_reflns_number_total             22310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900328z_si_001_12.cif
_cod_data_source_block           12
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4302153
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.96067(2) 0.75051(3) 0.059435(17) 0.01653(14) Uani 1 1 d . . .
Yb2 Yb 0.79392(2) 0.74611(3) 0.212381(18) 0.01831(14) Uani 1 1 d . . .
Yb3 Yb 0.37839(2) 0.75196(3) 0.133288(17) 0.01991(15) Uani 1 1 d . . .
Re1 Re 1.11828(3) 0.75818(4) 0.11787(2) 0.0384(2) Uani 1 1 d . . .
Re2 Re 0.63665(2) 0.74987(3) 0.152200(17) 0.01833(14) Uani 1 1 d . . .
Re3 Re 0.79255(3) 0.76444(4) 0.407185(19) 0.03197(17) Uani 1 1 d . . .
Re4 Re 0.96800(3) 0.77887(3) 0.370505(18) 0.02854(16) Uani 1 1 d . . .
Re5 Re 0.27835(7) 0.74999(9) 0.37330(5) 0.1162(6) Uani 1 1 d . . .
Re6 Re 0.47445(3) 0.75202(4) 0.40190(2) 0.04225(19) Uani 1 1 d . . .
O1 O 0.9972(4) 0.8857(5) 0.0525(3) 0.0230(19) Uani 1 1 d . . .
O2 O 1.2606(4) 0.9503(7) 0.0616(4) 0.046(3) Uani 1 1 d . . .
O3 O 0.9953(4) 0.7547(4) -0.0073(3) 0.0143(17) Uani 1 1 d . . .
O4 O 1.2576(5) 0.7605(6) 0.0197(3) 0.037(3) Uani 1 1 d . . .
O5 O 0.9894(3) 0.6187(5) 0.0516(3) 0.0196(18) Uani 1 1 d . . .
O6 O 1.2516(5) 0.5813(8) 0.0810(4) 0.059(4) Uani 1 1 d . . .
O7 O 0.9880(4) 0.6382(6) 0.1760(3) 0.034(2) Uani 1 1 d . . .
O8 O 1.2497(4) 0.5685(5) 0.1987(3) 0.032(2) Uani 1 1 d . . .
O9 O 0.9776(4) 0.7759(7) 0.2395(3) 0.038(2) Uani 1 1 d . . .
O10 O 1.2420(4) 0.7557(5) 0.2367(3) 0.028(2) Uani 1 1 d . . .
O11 O 0.9848(4) 0.9187(7) 0.1789(3) 0.038(3) Uani 1 1 d . . .
O12 O 1.2504(4) 0.9342(5) 0.1796(3) 0.030(2) Uani 1 1 d . . .
O13 O 0.7586(4) 0.8777(5) 0.2137(3) 0.024(2) Uani 1 1 d . . .
O14 O 0.4968(4) 0.9498(5) 0.2020(3) 0.033(2) Uani 1 1 d . . .
O15 O 0.7550(4) 0.7509(5) 0.2781(3) 0.024(2) Uani 1 1 d . . .
O16 O 0.4984(4) 0.7640(5) 0.2490(3) 0.032(2) Uani 1 1 d . . .
O17 O 0.7628(4) 0.6122(5) 0.2233(3) 0.028(2) Uani 1 1 d . . .
O18 O 0.4969(4) 0.5722(6) 0.1970(4) 0.043(3) Uani 1 1 d . . .
O19 O 0.7668(4) 0.6127(6) 0.0986(3) 0.035(2) Uani 1 1 d . . .
O20 O 0.5023(4) 0.5516(6) 0.0808(3) 0.037(2) Uani 1 1 d . . .
O21 O 0.7790(4) 0.7473(5) 0.0292(3) 0.029(2) Uani 1 1 d . . .
O22 O 0.5110(5) 0.7381(6) 0.0344(4) 0.048(3) Uani 1 1 d . . .
O23 O 0.7714(4) 0.8881(6) 0.0895(3) 0.031(2) Uani 1 1 d . . .
O24 O 0.5085(5) 0.9256(7) 0.0864(4) 0.053(3) Uani 1 1 d . . .
O25 O 1.0610(4) 0.7445(5) 0.0797(3) 0.026(2) Uani 1 1 d . . .
O26 O 1.1576(7) 0.6778(7) 0.1314(5) 0.056(4) Uani 1 1 d . . .
O27 O 1.0900(6) 0.7996(9) 0.1654(4) 0.074(4) Uani 1 1 d . . .
O28 O 1.1620(8) 0.8331(11) 0.0993(6) 0.066(5) Uani 1 1 d . . .
O29 O 0.6948(4) 0.7364(6) 0.1908(3) 0.029(2) Uani 1 1 d . . .
O30 O 0.5967(7) 0.8287(9) 0.1669(5) 0.040(4) Uani 1 1 d U . .
O31 O 0.5920(6) 0.6698(8) 0.1493(4) 0.073(4) Uani 1 1 d . . .
O32 O 0.6647(5) 0.7644(8) 0.1017(4) 0.063(4) Uani 1 1 d . . .
O33 O 0.8920(4) 0.7013(6) 0.0058(3) 0.038(2) Uani 1 1 d . . .
O34 O 0.8805(4) 0.8341(6) 0.0589(3) 0.033(2) Uani 1 1 d . . .
O35 O 0.9655(4) 0.7874(7) 0.1339(3) 0.038(2) Uani 1 1 d . . .
O36 O 0.8944(4) 0.6766(5) 0.0957(3) 0.030(2) Uani 1 1 d . . .
O37 O 0.8651(4) 0.7334(8) 0.2718(3) 0.051(3) Uani 1 1 d . . .
O38 O 0.8703(4) 0.8318(6) 0.2002(4) 0.043(3) Uani 1 1 d . . .
O39 O 0.7926(4) 0.7535(6) 0.1342(4) 0.043(3) Uani 1 1 d . . .
O40 O 0.8682(4) 0.6612(5) 0.1921(3) 0.033(2) Uani 1 1 d . . .
O41 O 0.3497(6) 0.6770(9) 0.0731(4) 0.073(4) Uani 1 1 d U . .
O42 O 0.2919(4) 0.6886(6) 0.1532(3) 0.039(2) Uani 1 1 d . . .
O43 O 0.4038(5) 0.6766(6) 0.1948(3) 0.049(3) Uani 1 1 d . . .
O44 O 0.4609(5) 0.6855(8) 0.1143(4) 0.067(4) Uani 1 1 d . . .
O45 O 0.4112(6) 0.8262(10) 0.0761(4) 0.085(4) Uani 1 1 d U . .
O46 O 0.2973(5) 0.8220(6) 0.1035(3) 0.047(3) Uani 1 1 d . . .
O47 O 0.3442(5) 0.8289(7) 0.1910(4) 0.057(3) Uani 1 1 d . . .
O48 O 0.4594(5) 0.8181(6) 0.1607(4) 0.051(3) Uani 1 1 d . . .
O49 O 0.8272(6) 0.6912(7) 0.4383(4) 0.060(3) Uani 1 1 d . . .
O50 O 0.7986(5) 0.8492(7) 0.4361(3) 0.048(3) Uani 1 1 d . . .
O51 O 0.7198(6) 0.7371(8) 0.3983(4) 0.065(4) Uani 1 1 d . . .
O52 O 0.8252(5) 0.7706(8) 0.3571(4) 0.054(3) Uani 1 1 d . . .
O53 O 0.9501(5) 0.6857(5) 0.3622(4) 0.051(3) Uani 1 1 d U . .
O54 O 0.9474(5) 0.8343(7) 0.3261(3) 0.054(3) Uani 1 1 d . . .
O55 O 1.0432(4) 0.7814(8) 0.3779(3) 0.049(3) Uani 1 1 d . . .
O56 O 0.9363(4) 0.8174(7) 0.4169(3) 0.045(3) Uani 1 1 d . . .
O57 O 0.3264(7) 0.6756(8) 0.3748(6) 0.110(6) Uani 1 1 d U . .
O58 O 0.2895(9) 0.8041(11) 0.4216(4) 0.120(6) Uani 1 1 d U . .
O59 O 0.2088(6) 0.7372(8) 0.3671(4) 0.062(4) Uani 1 1 d U . .
O60 O 0.3003(6) 0.8182(7) 0.3331(4) 0.073(4) Uani 1 1 d . . .
O61 O 0.4401(5) 0.8258(10) 0.4263(5) 0.096(3) Uani 1 1 d U . .
O62 O 0.54942(9) 0.7633(8) 0.4055(4) 0.090(3) Uani 1 1 d . . .
O63 O 0.4516(5) 0.6754(9) 0.4292(5) 0.087(3) Uani 1 1 d U . .
O64 O 0.4525(6) 0.7484(8) 0.3457(4) 0.075(3) Uani 1 1 d . . .
O65 O 0.8923(4) 0.9743(5) 0.0977(3) 0.027(2) Uani 1 1 d . . .
O66 O 0.9023(5) 1.0798(6) 0.1365(3) 0.048(3) Uani 1 1 d . . .
O67 O 0.8617(4) 0.9792(5) 0.1653(3) 0.026(2) Uani 1 1 d . . .
O68 O 0.8695(4) 0.5139(5) 0.1601(3) 0.026(2) Uani 1 1 d . . .
O69 O 0.8283(5) 0.4274(6) 0.1160(3) 0.047(3) Uani 1 1 d . . .
O70 O 0.8832(4) 0.5188(6) 0.0888(3) 0.035(2) Uani 1 1 d . . .
O71 O 0.3639(9) 0.5265(10) 0.0659(5) 0.051(4) Uani 1 1 d DU . .
O72 O 0.4093(19) 0.500(3) 0.1272(12) 0.049(4) Uani 1 1 d DU . .
O73 O 0.3342(8) 0.4328(10) 0.1062(6) 0.056(4) Uani 1 1 d DU . .
O74 O 1.3589(6) 0.8417(10) -0.0104(5) 0.095(5) Uani 1 1 d . . .
O75 O 0.3696(8) 0.7058(12) 0.2772(6) 0.034(5) Uani 1 1 d . . .
N1 N 1.0674(5) 0.9780(6) 0.0763(3) 0.022(2) Uani 1 1 d . . .
N2 N 1.0691(4) 0.9321(6) 0.0076(3) 0.020(2) Uani 1 1 d . . .
N3 N 1.1776(5) 0.9441(7) 0.0149(4) 0.034(3) Uani 1 1 d . . .
N4 N 1.1740(5) 1.0069(7) 0.0773(4) 0.032(3) Uani 1 1 d . . .
N5 N 1.0765(4) 0.8164(6) -0.0348(3) 0.019(2) Uani 1 1 d . . .
N6 N 1.0773(4) 0.6872(6) -0.0308(3) 0.020(2) Uani 1 1 d . . .
N7 N 1.1838(5) 0.6904(8) -0.0176(4) 0.032(3) Uani 1 1 d . . .
N8 N 1.1826(5) 0.8197(7) -0.0233(3) 0.027(3) Uani 1 1 d . . .
N9 N 1.0653(4) 0.5721(6) 0.0126(3) 0.020(2) Uani 1 1 d . . .
N10 N 1.0605(4) 0.5355(6) 0.0824(3) 0.020(2) Uani 1 1 d . . .
N11 N 1.1653(5) 0.5135(7) 0.0927(4) 0.029(3) Uani 1 1 d . . .
N12 N 1.1724(4) 0.5747(7) 0.0281(3) 0.027(3) Uani 1 1 d . . .
N13 N 1.0575(5) 0.5449(7) 0.1629(3) 0.028(3) Uani 1 1 d . . .
N14 N 1.0556(5) 0.5928(8) 0.2301(4) 0.038(3) Uani 1 1 d . . .
N15 N 1.1633(5) 0.5750(6) 0.2361(4) 0.028(3) Uani 1 1 d . . .
N16 N 1.1627(5) 0.5109(6) 0.1720(4) 0.030(3) Uani 1 1 d . . .
N17 N 1.0549(5) 0.7115(8) 0.2735(3) 0.036(3) Uani 1 1 d . . .
N18 N 1.0603(5) 0.8390(7) 0.2680(4) 0.030(3) Uani 1 1 d . . .
N19 N 1.1689(5) 0.8297(6) 0.2673(3) 0.023(2) Uani 1 1 d . . .
N20 N 1.1627(4) 0.7006(6) 0.2700(3) 0.023(2) Uani 1 1 d . . .
N21 N 1.0622(5) 0.9586(7) 0.2264(4) 0.034(3) Uani 1 1 d . . .
N22 N 1.0629(5) 0.9891(7) 0.1563(4) 0.029(3) Uani 1 1 d . . .
N23 N 1.1696(5) 1.0086(6) 0.1584(4) 0.028(3) Uani 1 1 d . . .
N24 N 1.1698(4) 0.9447(6) 0.2221(4) 0.024(2) Uani 1 1 d . . .
N25 N 0.6909(4) 0.9707(6) 0.1870(4) 0.026(2) Uani 1 1 d . . .
N26 N 0.6867(4) 0.9292(6) 0.2573(3) 0.022(2) Uani 1 1 d . . .
N27 N 0.5801(5) 0.9441(7) 0.2485(4) 0.038(3) Uani 1 1 d . . .
N28 N 0.5858(5) 1.0082(7) 0.1847(4) 0.030(3) Uani 1 1 d . . .
N29 N 0.6772(5) 0.8191(6) 0.3053(3) 0.024(2) Uani 1 1 d . . .
N30 N 0.6744(5) 0.6902(6) 0.3060(3) 0.023(2) Uani 1 1 d . . .
N31 N 0.5692(5) 0.6963(7) 0.2903(4) 0.031(3) Uani 1 1 d . . .
N32 N 0.5721(5) 0.8258(7) 0.2910(4) 0.028(3) Uani 1 1 d . . .
N33 N 0.6843(5) 0.5737(6) 0.2645(4) 0.026(3) Uani 1 1 d . . .
N34 N 0.6896(4) 0.5319(6) 0.1951(4) 0.025(2) Uani 1 1 d . . .
N35 N 0.5831(5) 0.5004(7) 0.1890(4) 0.032(3) Uani 1 1 d . . .
N36 N 0.5784(5) 0.5777(7) 0.2469(4) 0.034(3) Uani 1 1 d . . .
N37 N 0.6934(5) 0.5261(6) 0.1156(4) 0.032(3) Uani 1 1 d . . .
N38 N 0.6969(5) 0.5633(7) 0.0473(4) 0.036(3) Uani 1 1 d . . .
N39 N 0.5885(5) 0.5543(7) 0.0435(4) 0.035(3) Uani 1 1 d . . .
N40 N 0.5887(5) 0.4959(7) 0.1084(4) 0.032(3) Uani 1 1 d . . .
N41 N 0.6981(5) 0.6787(8) 0.0014(4) 0.034(3) Uani 1 1 d . . .
N42 N 0.6961(5) 0.8080(8) -0.0009(4) 0.038(3) Uani 1 1 d . . .
N43 N 0.5878(5) 0.8052(7) 0.0036(3) 0.029(3) Uani 1 1 d . . .
N44 N 0.5898(5) 0.6764(7) 0.0030(4) 0.032(3) Uani 1 1 d . . .
N45 N 0.6964(5) 0.9305(7) 0.0388(4) 0.030(3) Uani 1 1 d . . .
N46 N 0.6968(5) 0.9709(7) 0.1063(4) 0.029(3) Uani 1 1 d . . .
N47 N 0.5903(5) 0.9981(6) 0.1048(4) 0.029(3) Uani 1 1 d . . .
N48 N 0.5889(5) 0.9259(7) 0.0434(4) 0.035(3) Uani 1 1 d . . .
N49 N 0.8823(4) 1.0126(6) 0.1332(3) 0.019(2) Uani 1 1 d U . .
N50 N 0.8619(5) 0.4857(7) 0.1223(4) 0.029(3) Uani 1 1 d U . .
N51 N 0.3707(5) 0.4877(7) 0.1006(4) 0.036(3) Uani 1 1 d DU . .
C1 C 1.0397(6) 0.9270(8) 0.0463(4) 0.024(3) Uani 1 1 d . . .
C2 C 1.1218(5) 0.9826(7) 0.0116(4) 0.024(3) Uani 1 1 d . . .
H2 H 1.1211 1.0215 -0.0120 0.029 Uiso 1 1 calc R . .
C3 C 1.1157(5) 1.0211(7) 0.0564(4) 0.019(3) Uani 1 1 d . . .
H3 H 1.1070 1.0767 0.0536 0.023 Uiso 1 1 calc R . .
C4 C 1.2095(6) 0.9655(8) 0.0534(4) 0.030(3) Uani 1 1 d . . .
C5 C 1.0525(5) 0.8915(7) -0.0325(4) 0.018(3) Uani 1 1 d . . .
H5A H 1.0098 0.8878 -0.0350 0.022 Uiso 1 1 calc R . .
H5B H 1.0653 0.9215 -0.0574 0.022 Uiso 1 1 calc R . .
C6 C 1.2035(6) 0.8987(8) -0.0193(5) 0.033(3) Uani 1 1 d . . .
H6A H 1.2459 0.8976 -0.0137 0.039 Uiso 1 1 calc R . .
H6B H 1.1958 0.9247 -0.0473 0.039 Uiso 1 1 calc R . .
C7 C 1.0459(6) 0.7531(6) -0.0225(4) 0.017(3) Uani 1 1 d . . .
C8 C 1.1341(5) 0.7048(7) -0.0480(4) 0.020(3) Uani 1 1 d . . .
H8 H 1.1392 0.6803 -0.0768 0.025 Uiso 1 1 calc R . .
C9 C 1.1331(5) 0.7958(8) -0.0513(4) 0.024(3) Uani 1 1 d . . .
H9 H 1.1370 0.8134 -0.0818 0.028 Uiso 1 1 calc R . .
C10 C 1.2115(6) 0.7568(7) -0.0046(4) 0.021(3) Uani 1 1 d . . .
C11 C 1.0521(5) 0.6131(7) -0.0281(4) 0.019(3) Uani 1 1 d . . .
H11A H 1.0657 0.5819 -0.0524 0.023 Uiso 1 1 calc R . .
H11B H 1.0096 0.6181 -0.0320 0.023 Uiso 1 1 calc R . .
C12 C 1.2049(6) 0.6141(8) -0.0077(4) 0.029(3) Uani 1 1 d . . .
H12A H 1.2465 0.6171 0.0013 0.035 Uiso 1 1 calc R . .
H12B H 1.2014 0.5828 -0.0343 0.035 Uiso 1 1 calc R . .
C13 C 1.0344(5) 0.5809(7) 0.0497(4) 0.023(3) Uani 1 1 d . . .
C14 C 1.1117(5) 0.4942(8) 0.0675(4) 0.024(3) Uani 1 1 d . . .
H14 H 1.1050 0.4380 0.0662 0.029 Uiso 1 1 calc R . .
C15 C 1.1211(5) 0.5288(7) 0.0215(4) 0.020(3) Uani 1 1 d . . .
H15 H 1.1267 0.4881 -0.0006 0.024 Uiso 1 1 calc R . .
C16 C 1.2019(6) 0.5595(9) 0.0688(5) 0.034(3) Uani 1 1 d . . .
C17 C 1.0295(6) 0.5159(8) 0.1222(4) 0.029(3) Uani 1 1 d . . .
H17A H 0.9897 0.5366 0.1193 0.035 Uiso 1 1 calc R . .
H17B H 1.0265 0.4598 0.1242 0.035 Uiso 1 1 calc R . .
C18 C 1.1850(6) 0.4757(8) 0.1328(4) 0.031(3) Uani 1 1 d . . .
H18A H 1.2279 0.4767 0.1350 0.037 Uiso 1 1 calc R . .
H18B H 1.1727 0.4217 0.1316 0.037 Uiso 1 1 calc R . .
C19 C 1.0307(6) 0.5962(8) 0.1882(4) 0.025(3) Uani 1 1 d . . .
C20 C 1.1057(5) 0.5389(8) 0.2335(4) 0.023(3) Uani 1 1 d . . .
H20 H 1.1012 0.5007 0.2571 0.028 Uiso 1 1 calc R . .
C21 C 1.1034(6) 0.5004(8) 0.1873(4) 0.031(3) Uani 1 1 d . . .
H21 H 1.0930 0.4453 0.1890 0.037 Uiso 1 1 calc R . .
C22 C 1.1980(6) 0.5546(7) 0.2019(4) 0.023(3) Uani 1 1 d . . .
C23 C 1.0322(6) 0.6344(9) 0.2670(4) 0.032(3) Uani 1 1 d . . .
H23A H 0.9895 0.6374 0.2627 0.038 Uiso 1 1 calc R . .
H23B H 1.0407 0.6047 0.2937 0.038 Uiso 1 1 calc R . .
C24 C 1.1862(6) 0.6221(8) 0.2716(4) 0.030(3) Uani 1 1 d . . .
H24A H 1.2289 0.6243 0.2705 0.036 Uiso 1 1 calc R . .
H24B H 1.1767 0.5983 0.2994 0.036 Uiso 1 1 calc R . .
C25 C 1.0262(6) 0.7766(9) 0.2587(4) 0.033(3) Uani 1 1 d . . .
C26 C 1.1170(5) 0.8156(8) 0.2922(4) 0.026(3) Uani 1 1 d . . .
H26 H 1.1206 0.8396 0.3215 0.031 Uiso 1 1 calc R . .
C27 C 1.1132(6) 0.7276(8) 0.2955(4) 0.027(3) Uani 1 1 d . . .
H27 H 1.1158 0.7093 0.3262 0.033 Uiso 1 1 calc R . .
C28 C 1.1955(6) 0.7595(7) 0.2544(4) 0.022(3) Uani 1 1 d . . .
C29 C 1.0397(6) 0.9169(9) 0.2641(5) 0.038(4) Uani 1 1 d . . .
H29A H 1.0511 0.9448 0.2909 0.045 Uiso 1 1 calc R . .
H29B H 0.9969 0.9164 0.2614 0.045 Uiso 1 1 calc R . .
C30 C 1.1946(6) 0.9035(8) 0.2609(4) 0.025(3) Uani 1 1 d . . .
H30A H 1.2368 0.8971 0.2578 0.030 Uiso 1 1 calc R . .
H30B H 1.1892 0.9350 0.2869 0.030 Uiso 1 1 calc R . .
C31 C 1.0326(6) 0.9495(9) 0.1853(5) 0.036(3) Uani 1 1 d . . .
C32 C 1.1132(6) 1.0295(8) 0.1758(4) 0.030(3) Uani 1 1 d . . .
H32 H 1.1072 1.0859 0.1760 0.036 Uiso 1 1 calc R . .
C33 C 1.1167(6) 0.9946(8) 0.2239(4) 0.028(3) Uani 1 1 d . . .
H33 H 1.1219 1.0354 0.2463 0.034 Uiso 1 1 calc R . .
C34 C 1.2022(6) 0.9583(7) 0.1860(4) 0.024(3) Uani 1 1 d . . .
C35 C 1.0365(6) 1.0106(8) 0.1139(4) 0.030(3) Uani 1 1 d . . .
H35A H 1.0362 1.0668 0.1115 0.036 Uiso 1 1 calc R . .
H35B H 0.9958 0.9930 0.1122 0.036 Uiso 1 1 calc R . .
C36 C 1.1926(6) 1.0434(8) 0.1197(4) 0.028(3) Uani 1 1 d . . .
H36A H 1.2354 1.0422 0.1225 0.034 Uiso 1 1 calc R . .
H36B H 1.1807 1.0975 0.1187 0.034 Uiso 1 1 calc R . .
C37 C 0.7163(5) 0.9212(8) 0.2187(4) 0.025(3) Uani 1 1 d . . .
C38 C 0.6366(6) 0.9819(7) 0.2518(5) 0.027(3) Uani 1 1 d . . .
H38 H 0.6375 1.0217 0.2750 0.033 Uiso 1 1 calc R . .
C39 C 0.6437(6) 1.0177(8) 0.2071(5) 0.030(3) Uani 1 1 d . . .
H39 H 0.6549 1.0726 0.2094 0.036 Uiso 1 1 calc R . .
C40 C 0.5497(6) 0.9647(8) 0.2118(5) 0.029(3) Uani 1 1 d . . .
C41 C 0.7033(6) 0.8920(8) 0.2996(4) 0.027(3) Uani 1 1 d . . .
H41A H 0.7459 0.8862 0.3017 0.033 Uiso 1 1 calc R . .
H41B H 0.6921 0.9259 0.3234 0.033 Uiso 1 1 calc R . .
C42 C 0.5514(6) 0.9044(9) 0.2845(5) 0.038(4) Uani 1 1 d . . .
H42A H 0.5586 0.9335 0.3117 0.045 Uiso 1 1 calc R . .
H42B H 0.5090 0.9035 0.2782 0.045 Uiso 1 1 calc R . .
C43 C 0.7059(6) 0.7531(7) 0.2946(4) 0.022(3) Uani 1 1 d . . .
C44 C 0.6180(6) 0.7129(8) 0.3211(4) 0.027(3) Uani 1 1 d . . .
H44 H 0.6111 0.6923 0.3506 0.033 Uiso 1 1 calc R . .
C45 C 0.6203(5) 0.8043(8) 0.3209(4) 0.025(3) Uani 1 1 d . . .
H45 H 0.6157 0.8259 0.3505 0.030 Uiso 1 1 calc R . .
C46 C 0.5439(7) 0.7606(7) 0.2734(4) 0.024(3) Uani 1 1 d . . .
C47 C 0.6986(6) 0.6144(8) 0.3046(4) 0.025(3) Uani 1 1 d . . .
H47A H 0.6844 0.5846 0.3292 0.030 Uiso 1 1 calc R . .
H47B H 0.7412 0.6180 0.3084 0.030 Uiso 1 1 calc R . .
C48 C 0.5466(6) 0.6202(9) 0.2818(5) 0.036(4) Uani 1 1 d . . .
H48A H 0.5051 0.6240 0.2727 0.043 Uiso 1 1 calc R . .
H48B H 0.5494 0.5903 0.3089 0.043 Uiso 1 1 calc R . .
C49 C 0.7169(6) 0.5753(8) 0.2272(5) 0.030(3) Uani 1 1 d . . .
C50 C 0.6376(6) 0.4896(8) 0.2140(5) 0.030(3) Uani 1 1 d . . .
H50 H 0.6463 0.4344 0.2188 0.036 Uiso 1 1 calc R . .
C51 C 0.6292(6) 0.5300(8) 0.2560(5) 0.030(3) Uani 1 1 d . . .
H51 H 0.6223 0.4931 0.2798 0.036 Uiso 1 1 calc R . .
C52 C 0.5478(6) 0.5538(8) 0.2097(5) 0.031(3) Uani 1 1 d . . .
C53 C 0.7206(6) 0.5020(8) 0.1594(4) 0.026(3) Uani 1 1 d . . .
H53A H 0.7211 0.4458 0.1611 0.031 Uiso 1 1 calc R . .
H53B H 0.7611 0.5200 0.1617 0.031 Uiso 1 1 calc R . .
C54 C 0.5659(6) 0.4612(8) 0.1484(5) 0.032(3) Uani 1 1 d . . .
H54A H 0.5231 0.4604 0.1455 0.038 Uiso 1 1 calc R . .
H54B H 0.5793 0.4078 0.1504 0.038 Uiso 1 1 calc R . .
C55 C 0.7228(5) 0.5722(8) 0.0880(4) 0.026(3) Uani 1 1 d . . .
C56 C 0.6459(6) 0.5155(8) 0.0456(4) 0.033(3) Uani 1 1 d . . .
H56 H 0.6482 0.4752 0.0230 0.040 Uiso 1 1 calc R . .
C57 C 0.6473(6) 0.4799(8) 0.0935(4) 0.029(3) Uani 1 1 d . . .
H57 H 0.6566 0.4243 0.0937 0.035 Uiso 1 1 calc R . .
C58 C 0.5545(6) 0.5374(8) 0.0768(5) 0.033(3) Uani 1 1 d . . .
C59 C 0.7195(6) 0.6027(9) 0.0083(4) 0.035(3) Uani 1 1 d . . .
H59A H 0.7623 0.6046 0.0114 0.042 Uiso 1 1 calc R . .
H59B H 0.7092 0.5718 -0.0176 0.042 Uiso 1 1 calc R . .
C60 C 0.5668(6) 0.5997(9) 0.0054(5) 0.037(4) Uani 1 1 d . . .
H60A H 0.5763 0.5721 -0.0213 0.045 Uiso 1 1 calc R . .
H60B H 0.5241 0.6028 0.0060 0.045 Uiso 1 1 calc R . .
C61 C 0.7284(6) 0.7448(7) 0.0135(4) 0.024(3) Uani 1 1 d . . .
C62 C 0.6384(6) 0.7857(9) -0.0226(5) 0.034(3) Uani 1 1 d . . .
H62 H 0.6339 0.8056 -0.0529 0.041 Uiso 1 1 calc R . .
C63 C 0.6413(6) 0.6944(9) -0.0212(4) 0.030(3) Uani 1 1 d . . .
H63 H 0.6389 0.6719 -0.0510 0.036 Uiso 1 1 calc R . .
C64 C 0.5613(7) 0.7398(10) 0.0167(5) 0.043(4) Uani 1 1 d . . .
C65 C 0.7165(6) 0.8858(8) 0.0014(4) 0.033(3) Uani 1 1 d . . .
H65A H 0.7037 0.9122 -0.0257 0.039 Uiso 1 1 calc R . .
H65B H 0.7594 0.8853 0.0027 0.039 Uiso 1 1 calc R . .
C66 C 0.5636(6) 0.8810(8) 0.0073(4) 0.033(3) Uani 1 1 d . . .
H66A H 0.5214 0.8765 0.0110 0.039 Uiso 1 1 calc R . .
H66B H 0.5692 0.9088 -0.0200 0.039 Uiso 1 1 calc R . .
C67 C 0.7251(6) 0.9261(8) 0.0798(4) 0.028(3) Uani 1 1 d . . .
C68 C 0.6467(6) 1.0120(8) 0.0854(4) 0.027(3) Uani 1 1 d . . .
H68 H 0.6548 1.0677 0.0828 0.033 Uiso 1 1 calc R . .
C69 C 0.6423(6) 0.9725(8) 0.0395(5) 0.030(3) Uani 1 1 d . . .
H69 H 0.6384 1.0103 0.0153 0.036 Uiso 1 1 calc R . .
C70 C 0.5572(6) 0.9477(9) 0.0785(5) 0.035(3) Uani 1 1 d . . .
C71 C 0.7227(6) 0.9959(8) 0.1513(4) 0.026(3) Uani 1 1 d . . .
H71A H 0.7627 0.9762 0.1548 0.031 Uiso 1 1 calc R . .
H71B H 0.7248 1.0522 0.1521 0.031 Uiso 1 1 calc R . .
C72 C 0.5685(6) 1.0397(8) 0.1425(4) 0.029(3) Uani 1 1 d . . .
H72A H 0.5822 1.0930 0.1413 0.035 Uiso 1 1 calc R . .
H72B H 0.5257 1.0408 0.1399 0.035 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
O3 Yb1 O36 136.6(3) . . ?
O3 Yb1 O34 106.5(3) . . ?
O36 Yb1 O34 79.5(3) . . ?
O3 Yb1 O25 82.0(3) . . ?
O36 Yb1 O25 120.1(3) . . ?
O34 Yb1 O25 141.7(3) . . ?
O3 Yb1 O35 150.7(3) . . ?
O36 Yb1 O35 72.1(4) . . ?
O34 Yb1 O35 80.9(3) . . ?
O25 Yb1 O35 75.7(3) . . ?
O3 Yb1 O33 68.3(3) . . ?
O36 Yb1 O33 72.7(3) . . ?
O34 Yb1 O33 74.0(3) . . ?
O25 Yb1 O33 140.6(3) . . ?
O35 Yb1 O33 139.8(3) . . ?
O3 Yb1 O5 80.2(3) . . ?
O36 Yb1 O5 72.8(3) . . ?
O34 Yb1 O5 144.2(3) . . ?
O25 Yb1 O5 73.5(3) . . ?
O35 Yb1 O5 110.7(3) . . ?
O33 Yb1 O5 76.3(3) . . ?
O3 Yb1 O1 76.0(3) . . ?
O36 Yb1 O1 142.3(3) . . ?
O34 Yb1 O1 71.4(3) . . ?
O25 Yb1 O1 74.9(3) . . ?
O35 Yb1 O1 79.9(3) . . ?
O33 Yb1 O1 119.4(3) . . ?
O5 Yb1 O1 142.5(3) . . ?
O3 Yb1 C7 16.1(2) . . ?
O15 Yb2 O38 116.7(4) . . ?
O15 Yb2 O29 80.7(3) . . ?
O38 Yb2 O29 136.2(4) . . ?
O15 Yb2 O40 125.5(3) . . ?
O38 Yb2 O40 78.8(4) . . ?
O29 Yb2 O40 125.6(3) . . ?
O15 Yb2 O39 155.2(3) . . ?
O38 Yb2 O39 77.5(4) . . ?
O29 Yb2 O39 75.6(3) . . ?
O40 Yb2 O39 75.5(4) . . ?
O15 Yb2 O37 66.8(3) . . ?
O38 Yb2 O37 72.0(4) . . ?
O29 Yb2 O37 145.7(3) . . ?
O40 Yb2 O37 70.6(4) . . ?
O39 Yb2 O37 137.8(3) . . ?
O15 Yb2 O13 78.7(3) . . ?
O38 Yb2 O13 69.7(3) . . ?
O29 Yb2 O13 75.7(3) . . ?
O40 Yb2 O13 147.1(3) . . ?
O39 Yb2 O13 88.6(3) . . ?
O37 Yb2 O13 106.8(4) . . ?
O15 Yb2 O17 77.5(3) . . ?
O38 Yb2 O17 147.9(3) . . ?
O29 Yb2 O17 71.8(3) . . ?
O40 Yb2 O17 70.0(3) . . ?
O39 Yb2 O17 101.2(3) . . ?
O37 Yb2 O17 90.1(4) . . ?
O13 Yb2 O17 142.3(3) . . ?
O44 Yb3 O48 71.9(4) . . ?
O44 Yb3 O41 74.2(5) . . ?
O48 Yb3 O41 139.6(4) . . ?
O44 Yb3 O45 78.2(6) . . ?
O48 Yb3 O45 73.5(5) . . ?
O41 Yb3 O45 78.7(6) . . ?
O44 Yb3 O43 75.2(4) . . ?
O48 Yb3 O43 79.6(4) . . ?
O41 Yb3 O43 112.0(5) . . ?
O45 Yb3 O43 146.8(5) . . ?
O44 Yb3 O46 142.8(4) . . ?
O48 Yb3 O46 119.1(4) . . ?
O41 Yb3 O46 78.1(5) . . ?
O45 Yb3 O46 72.4(5) . . ?
O43 Yb3 O46 139.4(4) . . ?
O44 Yb3 O42 122.2(5) . . ?
O48 Yb3 O42 143.6(4) . . ?
O41 Yb3 O42 74.5(4) . . ?
O45 Yb3 O42 138.8(4) . . ?
O43 Yb3 O42 73.4(4) . . ?
O46 Yb3 O42 71.9(4) . . ?
O44 Yb3 O47 140.2(4) . . ?
O48 Yb3 O47 74.6(4) . . ?
O41 Yb3 O47 144.4(4) . . ?
O45 Yb3 O47 112.0(5) . . ?
O43 Yb3 O47 78.2(4) . . ?
O46 Yb3 O47 73.7(4) . . ?
O42 Yb3 O47 76.4(4) . . ?
O26 Re1 O25 115.3(6) . . ?
O26 Re1 O28 112.7(9) . . ?
O25 Re1 O28 108.0(6) . . ?
O26 Re1 O27 110.0(8) . . ?
O25 Re1 O27 108.5(5) . . ?
O28 Re1 O27 101.4(8) . . ?
O30 Re2 O32 110.0(7) . . ?
O30 Re2 O31 109.7(8) . . ?
O32 Re2 O31 108.4(7) . . ?
O30 Re2 O29 109.0(6) . . ?
O32 Re2 O29 108.8(5) . . ?
O31 Re2 O29 110.9(5) . . ?
O50 Re3 O52 111.9(6) . . ?
O50 Re3 O51 111.7(6) . . ?
O52 Re3 O51 108.9(6) . . ?
O50 Re3 O49 108.6(5) . . ?
O52 Re3 O49 108.7(6) . . ?
O51 Re3 O49 107.0(6) . . ?
O53 Re4 O54 111.3(6) . . ?
O53 Re4 O55 106.2(6) . . ?
O54 Re4 O55 109.1(6) . . ?
O53 Re4 O56 112.5(5) . . ?
O54 Re4 O56 108.5(5) . . ?
O55 Re4 O56 109.2(5) . . ?
O59 Re5 O57 122.2(8) . . ?
O59 Re5 O58 106.3(8) . . ?
O57 Re5 O58 108.3(10) . . ?
O59 Re5 O60 108.3(7) . . ?
O57 Re5 O60 108.8(8) . . ?
O58 Re5 O60 100.8(8) . . ?
O63 Re6 O61 102.9(9) . . ?
O63 Re6 O62 113.0(6) . . ?
O61 Re6 O62 111.4(6) . . ?
O63 Re6 O64 112.1(7) . . ?
O61 Re6 O64 109.6(7) . . ?
O62 Re6 O64 107.8(5) . . ?
C1 O1 Yb1 146.0(6) . . ?
C7 O3 Yb1 134.8(6) . . ?
C13 O5 Yb1 138.7(6) . . ?
C37 O13 Yb2 146.8(6) . . ?
C43 O15 Yb2 139.7(6) . . ?
C49 O17 Yb2 138.9(6) . . ?
Re1 O25 Yb1 150.6(5) . . ?
Re2 O29 Yb2 151.2(5) . . ?
C1 N1 C3 111.7(7) . . ?
C1 N1 C35 121.9(7) . . ?
C3 N1 C35 120.8(7) . . ?
C1 N2 C5 124.8(7) . . ?
C1 N2 C2 112.7(7) . . ?
C5 N2 C2 122.5(7) . . ?
C4 N3 C2 111.1(8) . . ?
C4 N3 C6 122.1(8) . . ?
C2 N3 C6 126.1(8) . . ?
C4 N4 C3 114.5(8) . . ?
C4 N4 C36 123.5(8) . . ?
C3 N4 C36 121.7(8) . . ?
C7 N5 C5 121.6(7) . . ?
C7 N5 C9 111.8(7) . . ?
C5 N5 C9 126.6(7) . . ?
C7 N6 C11 121.8(7) . . ?
C7 N6 C8 111.8(7) . . ?
C11 N6 C8 125.8(7) . . ?
C10 N7 C12 124.8(8) . . ?
C10 N7 C8 112.2(8) . . ?
C12 N7 C8 122.5(9) . . ?
C10 N8 C9 111.3(8) . . ?
C10 N8 C6 124.0(8) . . ?
C9 N8 C6 124.3(8) . . ?
C13 N9 C11 124.0(7) . . ?
C13 N9 C15 111.7(7) . . ?
C11 N9 C15 123.1(7) . . ?
C13 N10 C14 112.4(7) . . ?
C13 N10 C17 121.2(7) . . ?
C14 N10 C17 124.3(7) . . ?
C16 N11 C18 122.3(8) . . ?
C16 N11 C14 111.5(8) . . ?
C18 N11 C14 124.7(8) . . ?
C16 N12 C15 112.2(8) . . ?
C16 N12 C12 119.4(8) . . ?
C15 N12 C12 125.3(7) . . ?
C19 N13 C17 121.6(8) . . ?
C19 N13 C21 112.8(8) . . ?
C17 N13 C21 121.5(8) . . ?
C19 N14 C23 123.1(9) . . ?
C19 N14 C20 112.3(9) . . ?
C23 N14 C20 124.5(8) . . ?
C22 N15 C24 120.9(8) . . ?
C22 N15 C20 113.1(8) . . ?
C24 N15 C20 125.8(8) . . ?
C22 N16 C18 123.1(8) . . ?
C22 N16 C21 111.7(8) . . ?
C18 N16 C21 125.0(8) . . ?
C25 N17 C23 123.7(8) . . ?
C25 N17 C27 113.5(10) . . ?
C23 N17 C27 122.8(9) . . ?
C25 N18 C29 123.4(9) . . ?
C25 N18 C26 111.0(8) . . ?
C29 N18 C26 124.3(8) . . ?
C30 N19 C28 123.2(7) . . ?
C30 N19 C26 124.9(8) . . ?
C28 N19 C26 111.5(8) . . ?
C28 N20 C24 120.2(8) . . ?
C28 N20 C27 112.9(8) . . ?
C24 N20 C27 124.5(8) . . ?
C33 N21 C31 113.2(8) . . ?
C33 N21 C29 127.3(8) . . ?
C31 N21 C29 118.1(9) . . ?
C31 N22 C32 113.6(8) . . ?
C31 N22 C35 120.9(8) . . ?
C32 N22 C35 122.2(8) . . ?
C34 N23 C36 123.3(8) . . ?
C34 N23 C32 112.9(8) . . ?
C36 N23 C32 123.4(8) . . ?
C34 N24 C30 121.7(8) . . ?
C34 N24 C33 113.3(8) . . ?
C30 N24 C33 122.5(8) . . ?
C37 N25 C71 120.9(8) . . ?
C37 N25 C39 109.5(8) . . ?
C71 N25 C39 123.3(8) . . ?
C37 N26 C38 111.8(8) . . ?
C37 N26 C41 125.5(8) . . ?
C38 N26 C41 122.8(8) . . ?
C40 N27 C38 111.4(9) . . ?
C40 N27 C42 121.2(9) . . ?
C38 N27 C42 125.6(9) . . ?
C40 N28 C72 125.6(8) . . ?
C40 N28 C39 108.9(8) . . ?
C72 N28 C39 125.4(8) . . ?
C43 N29 C41 120.9(8) . . ?
C43 N29 C45 112.5(8) . . ?
C41 N29 C45 126.6(8) . . ?
C43 N30 C47 121.4(8) . . ?
C43 N30 C44 110.6(8) . . ?
C47 N30 C44 127.9(8) . . ?
C46 N31 C48 123.1(8) . . ?
C46 N31 C44 112.8(8) . . ?
C48 N31 C44 123.8(9) . . ?
C46 N32 C45 111.1(8) . . ?
C46 N32 C42 124.3(8) . . ?
C45 N32 C42 124.1(8) . . ?
C49 N33 C47 125.3(8) . . ?
C49 N33 C51 110.2(8) . . ?
C47 N33 C51 124.2(8) . . ?
C49 N34 C53 121.8(8) . . ?
C49 N34 C50 109.3(8) . . ?
C53 N34 C50 122.3(8) . . ?
C52 N35 C50 110.3(8) . . ?
C52 N35 C54 123.7(8) . . ?
C50 N35 C54 125.9(8) . . ?
C52 N36 C51 111.3(8) . . ?
C52 N36 C48 119.3(8) . . ?
C51 N36 C48 123.6(9) . . ?
C55 N37 C57 113.6(8) . . ?
C55 N37 C53 121.1(8) . . ?
C57 N37 C53 121.2(8) . . ?
C55 N38 C56 114.8(9) . . ?
C55 N38 C59 121.9(9) . . ?
C56 N38 C59 123.2(8) . . ?
C58 N39 C60 122.1(9) . . ?
C58 N39 C56 114.2(8) . . ?
C60 N39 C56 123.3(8) . . ?
C58 N40 C57 111.8(8) . . ?
C58 N40 C54 124.7(8) . . ?
C57 N40 C54 122.8(8) . . ?
C61 N41 C59 124.5(8) . . ?
C61 N41 C63 113.2(9) . . ?
C59 N41 C63 122.3(8) . . ?
C61 N42 C65 124.5(8) . . ?
C61 N42 C62 112.5(9) . . ?
C65 N42 C62 122.9(9) . . ?
C64 N43 C66 124.6(9) . . ?
C64 N43 C62 109.7(9) . . ?
C66 N43 C62 124.6(8) . . ?
C64 N44 C60 123.9(9) . . ?
C64 N44 C63 113.1(9) . . ?
C60 N44 C63 122.2(9) . . ?
C67 N45 C69 112.9(8) . . ?
C67 N45 C65 121.3(8) . . ?
C69 N45 C65 125.1(8) . . ?
C67 N46 C68 114.4(8) . . ?
C67 N46 C71 122.6(8) . . ?
C68 N46 C71 121.0(8) . . ?
C70 N47 C68 109.7(8) . . ?
C70 N47 C72 124.8(8) . . ?
C68 N47 C72 124.9(8) . . ?
C70 N48 C66 122.4(8) . . ?
C70 N48 C69 112.2(8) . . ?
C66 N48 C69 122.6(9) . . ?
O67 N49 O66 121.1(10) . . ?
O67 N49 O65 120.3(10) . . ?
O66 N49 O65 117.7(10) . . ?
O68 N50 O69 120.3(11) . . ?
O68 N50 O70 120.8(11) . . ?
O69 N50 O70 118.5(11) . . ?
O72 N51 O71 123(3) . . ?
O72 N51 O73 121(3) . . ?
O71 N51 O73 116.9(15) . . ?
O1 C1 N2 125.7(10) . . ?
O1 C1 N1 127.1(9) . . ?
N2 C1 N1 107.2(9) . . ?
N3 C2 N2 116.2(9) . . ?
N3 C2 C3 104.7(9) . . ?
N2 C2 C3 103.1(8) . . ?
N3 C2 H2 110.8 . . ?
N2 C2 H2 110.8 . . ?
C3 C2 H2 110.8 . . ?
N4 C3 N1 114.3(8) . . ?
N4 C3 C2 101.5(9) . . ?
N1 C3 C2 104.2(8) . . ?
N4 C3 H3 112.0 . . ?
N1 C3 H3 112.0 . . ?
C2 C3 H3 112.0 . . ?
O2 C4 N4 127.5(11) . . ?
O2 C4 N3 125.1(11) . . ?
N4 C4 N3 107.3(9) . . ?
N5 C5 N2 113.7(8) . . ?
N5 C5 H5A 108.8 . . ?
N2 C5 H5A 108.8 . . ?
N5 C5 H5B 108.8 . . ?
N2 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
N3 C6 N8 115.4(9) . . ?
N3 C6 H6A 108.4 . . ?
N8 C6 H6A 108.4 . . ?
N3 C6 H6B 108.4 . . ?
N8 C6 H6B 108.4 . . ?
H6A C6 H6B 107.5 . . ?
O3 C7 N5 124.8(9) . . ?
O3 C7 N6 125.2(9) . . ?
N5 C7 N6 109.9(9) . . ?
N6 C8 N7 114.5(8) . . ?
N6 C8 C9 102.9(8) . . ?
N7 C8 C9 102.7(8) . . ?
N6 C8 H8 112.0 . . ?
N7 C8 H8 112.0 . . ?
C9 C8 H8 112.0 . . ?
N8 C9 N5 114.0(8) . . ?
N8 C9 C8 103.9(9) . . ?
N5 C9 C8 103.5(8) . . ?
N8 C9 H9 111.6 . . ?
N5 C9 H9 111.6 . . ?
C8 C9 H9 111.6 . . ?
O4 C10 N7 125.2(10) . . ?
O4 C10 N8 124.9(10) . . ?
N7 C10 N8 109.8(9) . . ?
N6 C11 N9 115.2(8) . . ?
N6 C11 H11A 108.5 . . ?
N9 C11 H11A 108.5 . . ?
N6 C11 H11B 108.5 . . ?
N9 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
N7 C12 N12 113.5(9) . . ?
N7 C12 H12A 108.9 . . ?
N12 C12 H12A 108.9 . . ?
N7 C12 H12B 108.9 . . ?
N12 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
O5 C13 N9 124.2(10) . . ?
O5 C13 N10 127.5(10) . . ?
N9 C13 N10 108.2(8) . . ?
N10 C14 N11 112.9(9) . . ?
N10 C14 C15 103.7(8) . . ?
N11 C14 C15 104.1(9) . . ?
N10 C14 H14 111.9 . . ?
N11 C14 H14 111.9 . . ?
C15 C14 H14 111.9 . . ?
N12 C15 N9 115.6(8) . . ?
N12 C15 C14 103.5(9) . . ?
N9 C15 C14 102.1(8) . . ?
N12 C15 H15 111.6 . . ?
N9 C15 H15 111.6 . . ?
C14 C15 H15 111.6 . . ?
O6 C16 N11 125.6(11) . . ?
O6 C16 N12 127.2(11) . . ?
N11 C16 N12 107.2(9) . . ?
N13 C17 N10 114.4(9) . . ?
N13 C17 H17A 108.7 . . ?
N10 C17 H17A 108.7 . . ?
N13 C17 H17B 108.7 . . ?
N10 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
N11 C18 N16 113.5(9) . . ?
N11 C18 H18A 108.9 . . ?
N16 C18 H18A 108.9 . . ?
N11 C18 H18B 108.9 . . ?
N16 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
O7 C19 N13 125.3(10) . . ?
O7 C19 N14 125.6(10) . . ?
N13 C19 N14 109.1(9) . . ?
N15 C20 N14 115.2(9) . . ?
N15 C20 C21 103.2(9) . . ?
N14 C20 C21 102.2(9) . . ?
N15 C20 H20 111.8 . . ?
N14 C20 H20 111.8 . . ?
C21 C20 H20 111.8 . . ?
N16 C21 N13 114.8(9) . . ?
N16 C21 C20 103.9(9) . . ?
N13 C21 C20 103.2(10) . . ?
N16 C21 H21 111.5 . . ?
N13 C21 H21 111.5 . . ?
C20 C21 H21 111.5 . . ?
O8 C22 N15 126.9(10) . . ?
O8 C22 N16 125.8(10) . . ?
N15 C22 N16 107.2(8) . . ?
N17 C23 N14 115.0(9) . . ?
N17 C23 H23A 108.5 . . ?
N14 C23 H23A 108.5 . . ?
N17 C23 H23B 108.5 . . ?
N14 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
N15 C24 N20 112.6(9) . . ?
N15 C24 H24A 109.1 . . ?
N20 C24 H24A 109.1 . . ?
N15 C24 H24B 109.1 . . ?
N20 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
O9 C25 N18 127.2(12) . . ?
O9 C25 N17 123.7(12) . . ?
N18 C25 N17 109.1(10) . . ?
N19 C26 N18 113.4(8) . . ?
N19 C26 C27 104.5(9) . . ?
N18 C26 C27 104.4(9) . . ?
N19 C26 H26 111.4 . . ?
N18 C26 H26 111.4 . . ?
C27 C26 H26 111.4 . . ?
N20 C27 N17 113.1(9) . . ?
N20 C27 C26 103.6(9) . . ?
N17 C27 C26 102.0(9) . . ?
N20 C27 H27 112.4 . . ?
N17 C27 H27 112.4 . . ?
C26 C27 H27 112.4 . . ?
O10 C28 N20 128.2(10) . . ?
O10 C28 N19 124.1(10) . . ?
N20 C28 N19 107.3(9) . . ?
N18 C29 N21 113.9(9) . . ?
N18 C29 H29A 108.8 . . ?
N21 C29 H29A 108.8 . . ?
N18 C29 H29B 108.8 . . ?
N21 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
N19 C30 N24 113.5(8) . . ?
N19 C30 H30A 108.9 . . ?
N24 C30 H30A 108.9 . . ?
N19 C30 H30B 108.9 . . ?
N24 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
O11 C31 N22 127.2(11) . . ?
O11 C31 N21 125.4(11) . . ?
N22 C31 N21 106.9(10) . . ?
N22 C32 N23 115.1(9) . . ?
N22 C32 C33 101.6(10) . . ?
N23 C32 C33 103.4(9) . . ?
N22 C32 H32 112.0 . . ?
N23 C32 H32 112.0 . . ?
C33 C32 H32 112.0 . . ?
N21 C33 N24 117.9(10) . . ?
N21 C33 C32 102.4(9) . . ?
N24 C33 C32 101.3(9) . . ?
N21 C33 H33 111.4 . . ?
N24 C33 H33 111.4 . . ?
C32 C33 H33 111.4 . . ?
O12 C34 N24 126.8(11) . . ?
O12 C34 N23 125.7(10) . . ?
N24 C34 N23 107.4(9) . . ?
N22 C35 N1 113.4(9) . . ?
N22 C35 H35A 108.9 . . ?
N1 C35 H35A 108.9 . . ?
N22 C35 H35B 108.9 . . ?
N1 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
N23 C36 N4 115.7(8) . . ?
N23 C36 H36A 108.4 . . ?
N4 C36 H36A 108.4 . . ?
N23 C36 H36B 108.4 . . ?
N4 C36 H36B 108.4 . . ?
H36A C36 H36B 107.4 . . ?
O13 C37 N26 125.2(10) . . ?
O13 C37 N25 126.0(10) . . ?
N26 C37 N25 108.8(9) . . ?
N27 C38 N26 114.4(9) . . ?
N27 C38 C39 104.6(10) . . ?
N26 C38 C39 104.1(9) . . ?
N27 C38 H38 111.1 . . ?
N26 C38 H38 111.1 . . ?
C39 C38 H38 111.1 . . ?
N28 C39 N25 113.3(9) . . ?
N28 C39 C38 104.0(10) . . ?
N25 C39 C38 104.6(9) . . ?
N28 C39 H39 111.5 . . ?
N25 C39 H39 111.5 . . ?
C38 C39 H39 111.5 . . ?
O14 C40 N27 126.9(11) . . ?
O14 C40 N28 123.3(10) . . ?
N27 C40 N28 109.8(9) . . ?
N29 C41 N26 113.9(8) . . ?
N29 C41 H41A 108.8 . . ?
N26 C41 H41A 108.8 . . ?
N29 C41 H41B 108.8 . . ?
N26 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
N32 C42 N27 112.8(9) . . ?
N32 C42 H42A 109.0 . . ?
N27 C42 H42A 109.0 . . ?
N32 C42 H42B 109.0 . . ?
N27 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
O15 C43 N30 124.9(10) . . ?
O15 C43 N29 124.8(10) . . ?
N30 C43 N29 110.3(9) . . ?
N30 C44 N31 114.3(9) . . ?
N30 C44 C45 104.0(9) . . ?
N31 C44 C45 102.7(9) . . ?
N30 C44 H44 111.7 . . ?
N31 C44 H44 111.7 . . ?
C45 C44 H44 111.7 . . ?
N29 C45 N32 114.8(8) . . ?
N29 C45 C44 102.2(9) . . ?
N32 C45 C44 103.5(9) . . ?
N29 C45 H45 111.8 . . ?
N32 C45 H45 111.8 . . ?
C44 C45 H45 111.8 . . ?
O16 C46 N31 126.6(10) . . ?
O16 C46 N32 123.2(10) . . ?
N31 C46 N32 109.8(9) . . ?
N30 C47 N33 113.9(8) . . ?
N30 C47 H47A 108.8 . . ?
N33 C47 H47A 108.8 . . ?
N30 C47 H47B 108.8 . . ?
N33 C47 H47B 108.8 . . ?
H47A C47 H47B 107.7 . . ?
N31 C48 N36 113.4(9) . . ?
N31 C48 H48A 108.9 . . ?
N36 C48 H48A 108.9 . . ?
N31 C48 H48B 108.9 . . ?
N36 C48 H48B 108.9 . . ?
H48A C48 H48B 107.7 . . ?
O17 C49 N34 125.3(12) . . ?
O17 C49 N33 125.1(11) . . ?
N34 C49 N33 109.6(9) . . ?
N35 C50 C51 104.8(10) . . ?
N35 C50 N34 113.8(9) . . ?
C51 C50 N34 103.4(10) . . ?
N35 C50 H50 111.4 . . ?
C51 C50 H50 111.4 . . ?
N34 C50 H50 111.4 . . ?
N36 C51 C50 103.8(10) . . ?
N36 C51 N33 114.2(9) . . ?
C50 C51 N33 104.8(10) . . ?
N36 C51 H51 111.2 . . ?
C50 C51 H51 111.2 . . ?
N33 C51 H51 111.2 . . ?
O18 C52 N36 127.9(11) . . ?
O18 C52 N35 125.1(11) . . ?
N36 C52 N35 106.9(9) . . ?
N34 C53 N37 112.3(8) . . ?
N34 C53 H53A 109.1 . . ?
N37 C53 H53A 109.1 . . ?
N34 C53 H53B 109.1 . . ?
N37 C53 H53B 109.1 . . ?
H53A C53 H53B 107.9 . . ?
N35 C54 N40 115.0(9) . . ?
N35 C54 H54A 108.5 . . ?
N40 C54 H54A 108.5 . . ?
N35 C54 H54B 108.5 . . ?
N40 C54 H54B 108.5 . . ?
H54A C54 H54B 107.5 . . ?
O19 C55 N37 125.4(10) . . ?
O19 C55 N38 127.5(10) . . ?
N37 C55 N38 107.0(9) . . ?
N38 C56 N39 117.3(9) . . ?
N38 C56 C57 102.0(9) . . ?
N39 C56 C57 101.7(10) . . ?
N38 C56 H56 111.6 . . ?
N39 C56 H56 111.6 . . ?
C57 C56 H56 111.6 . . ?
N40 C57 N37 113.6(9) . . ?
N40 C57 C56 103.3(10) . . ?
N37 C57 C56 101.4(9) . . ?
N40 C57 H57 112.5 . . ?
N37 C57 H57 112.5 . . ?
C56 C57 H57 112.5 . . ?
O20 C58 N39 128.9(12) . . ?
O20 C58 N40 123.0(12) . . ?
N39 C58 N40 108.1(9) . . ?
N41 C59 N38 114.7(9) . . ?
N41 C59 H59A 108.6 . . ?
N38 C59 H59A 108.6 . . ?
N41 C59 H59B 108.6 . . ?
N38 C59 H59B 108.6 . . ?
H59A C59 H59B 107.6 . . ?
N44 C60 N39 115.1(9) . . ?
N44 C60 H60A 108.5 . . ?
N39 C60 H60A 108.5 . . ?
N44 C60 H60B 108.5 . . ?
N39 C60 H60B 108.5 . . ?
H60A C60 H60B 107.5 . . ?
O21 C61 N42 125.0(10) . . ?
O21 C61 N41 125.7(10) . . ?
N42 C61 N41 108.6(9) . . ?
N43 C62 N42 113.2(9) . . ?
N43 C62 C63 104.4(9) . . ?
N42 C62 C63 102.2(9) . . ?
N43 C62 H62 112.1 . . ?
N42 C62 H62 112.1 . . ?
C63 C62 H62 112.1 . . ?
N44 C63 N41 116.0(9) . . ?
N44 C63 C62 101.3(10) . . ?
N41 C63 C62 103.5(9) . . ?
N44 C63 H63 111.7 . . ?
N41 C63 H63 111.7 . . ?
C62 C63 H63 111.7 . . ?
O22 C64 N44 124.0(13) . . ?
O22 C64 N43 124.0(13) . . ?
N44 C64 N43 111.4(10) . . ?
N42 C65 N45 115.0(9) . . ?
N42 C65 H65A 108.5 . . ?
N45 C65 H65A 108.5 . . ?
N42 C65 H65B 108.5 . . ?
N45 C65 H65B 108.5 . . ?
H65A C65 H65B 107.5 . . ?
N43 C66 N48 114.3(9) . . ?
N43 C66 H66A 108.7 . . ?
N48 C66 H66A 108.7 . . ?
N43 C66 H66B 108.7 . . ?
N48 C66 H66B 108.7 . . ?
H66A C66 H66B 107.6 . . ?
O23 C67 N46 126.1(11) . . ?
O23 C67 N45 126.5(11) . . ?
N46 C67 N45 107.3(10) . . ?
N47 C68 N46 115.2(9) . . ?
N47 C68 C69 105.5(9) . . ?
N46 C68 C69 101.4(9) . . ?
N47 C68 H68 111.4 . . ?
N46 C68 H68 111.4 . . ?
C69 C68 H68 111.4 . . ?
N45 C69 N48 116.0(9) . . ?
N45 C69 C68 102.3(9) . . ?
N48 C69 C68 101.0(9) . . ?
N45 C69 H69 112.2 . . ?
N48 C69 H69 112.2 . . ?
C68 C69 H69 112.2 . . ?
O24 C70 N48 126.0(11) . . ?
O24 C70 N47 124.5(11) . . ?
N48 C70 N47 109.5(9) . . ?
N25 C71 N46 114.4(8) . . ?
N25 C71 H71A 108.7 . . ?
N46 C71 H71A 108.7 . . ?
N25 C71 H71B 108.7 . . ?
N46 C71 H71B 108.7 . . ?
H71A C71 H71B 107.6 . . ?
N28 C72 N47 115.2(8) . . ?
N28 C72 H72A 108.5 . . ?
N47 C72 H72A 108.5 . . ?
N28 C72 H72B 108.5 . . ?
N47 C72 H72B 108.5 . . ?
H72A C72 H72B 107.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O3 2.200(8) . ?
Yb1 O36 2.284(8) . ?
Yb1 O34 2.316(9) . ?
Yb1 O25 2.331(9) . ?
Yb1 O35 2.343(9) . ?
Yb1 O33 2.359(9) . ?
Yb1 O5 2.376(8) . ?
Yb1 O1 2.483(9) . ?
Yb2 O15 2.213(9) . ?
Yb2 O38 2.315(9) . ?
Yb2 O29 2.318(9) . ?
Yb2 O40 2.330(8) . ?
Yb2 O39 2.371(11) . ?
Yb2 O37 2.374(10) . ?
Yb2 O13 2.404(8) . ?
Yb2 O17 2.438(9) . ?
Yb3 O44 2.286(12) . ?
Yb3 O48 2.284(11) . ?
Yb3 O41 2.304(12) . ?
Yb3 O45 2.302(12) . ?
Yb3 O43 2.323(10) . ?
Yb3 O46 2.344(10) . ?
Yb3 O42 2.345(10) . ?
Yb3 O47 2.352(11) . ?
Re1 O26 1.687(9) . ?
Re1 O25 1.716(9) . ?
Re1 O28 1.734(16) . ?
Re1 O27 1.751(13) . ?
Re2 O30 1.700(15) . ?
Re2 O32 1.700(11) . ?
Re2 O31 1.710(12) . ?
Re2 O29 1.738(9) . ?
Re3 O50 1.704(12) . ?
Re3 O52 1.719(11) . ?
Re3 O51 1.725(14) . ?
Re3 O49 1.741(11) . ?
Re4 O53 1.670(8) . ?
Re4 O54 1.699(12) . ?
Re4 O55 1.709(10) . ?
Re4 O56 1.736(10) . ?
Re5 O59 1.594(13) . ?
Re5 O57 1.679(9) . ?
Re5 O58 1.745(9) . ?
Re5 O60 1.777(12) . ?
Re6 O63 1.652(12) . ?
Re6 O61 1.678(12) . ?
Re6 O62 1.708(3) . ?
Re6 O64 1.756(12) . ?
O1 C1 1.218(13) . ?
O2 C4 1.203(14) . ?
O3 C7 1.253(13) . ?
O4 C10 1.254(13) . ?
O5 C13 1.211(12) . ?
O6 C16 1.230(14) . ?
O7 C19 1.250(13) . ?
O8 C22 1.204(13) . ?
O9 C25 1.223(14) . ?
O10 C28 1.204(13) . ?
O11 C31 1.215(15) . ?
O12 C34 1.191(13) . ?
O13 C37 1.231(13) . ?
O14 C40 1.249(14) . ?
O15 C43 1.238(13) . ?
O16 C46 1.244(14) . ?
O17 C49 1.228(13) . ?
O18 C52 1.239(14) . ?
O19 C55 1.247(13) . ?
O20 C58 1.218(14) . ?
O21 C61 1.223(14) . ?
O22 C64 1.281(15) . ?
O23 C67 1.260(14) . ?
O24 C70 1.201(14) . ?
O65 N49 1.288(12) . ?
O66 N49 1.246(14) . ?
O67 N49 1.237(12) . ?
O68 N50 1.250(13) . ?
O69 N50 1.268(14) . ?
O70 N50 1.276(14) . ?
O71 N51 1.25(2) . ?
O72 N51 1.18(4) . ?
O73 N51 1.27(2) . ?
N1 C1 1.395(12) . ?
N1 C3 1.473(12) . ?
N1 C35 1.473(13) . ?
N2 C1 1.376(12) . ?
N2 C5 1.436(11) . ?
N2 C2 1.479(12) . ?
N3 C4 1.395(13) . ?
N3 C2 1.426(13) . ?
N3 C6 1.441(14) . ?
N4 C4 1.313(14) . ?
N4 C3 1.460(12) . ?
N4 C36 1.475(12) . ?
N5 C7 1.352(11) . ?
N5 C5 1.405(12) . ?
N5 C9 1.442(12) . ?
N6 C7 1.370(11) . ?
N6 C11 1.402(12) . ?
N6 C8 1.440(12) . ?
N7 C10 1.354(13) . ?
N7 C12 1.425(13) . ?
N7 C8 1.446(12) . ?
N8 C10 1.374(13) . ?
N8 C9 1.437(12) . ?
N8 C6 1.444(14) . ?
N9 C13 1.360(13) . ?
N9 C11 1.439(12) . ?
N9 C15 1.483(12) . ?
N10 C13 1.375(12) . ?
N10 C14 1.448(13) . ?
N10 C17 1.460(13) . ?
N11 C16 1.376(14) . ?
N11 C18 1.434(13) . ?
N11 C14 1.444(12) . ?
N12 C16 1.401(14) . ?
N12 C15 1.413(12) . ?
N12 C12 1.498(13) . ?
N13 C19 1.333(13) . ?
N13 C17 1.451(12) . ?
N13 C21 1.466(13) . ?
N14 C19 1.367(12) . ?
N14 C23 1.447(14) . ?
N14 C20 1.467(13) . ?
N15 C22 1.373(13) . ?
N15 C24 1.426(14) . ?
N15 C20 1.445(12) . ?
N16 C22 1.402(13) . ?
N16 C18 1.443(14) . ?
N16 C21 1.450(14) . ?
N17 C25 1.361(15) . ?
N17 C23 1.435(15) . ?
N17 C27 1.481(13) . ?
N18 C25 1.346(16) . ?
N18 C29 1.423(15) . ?
N18 C26 1.506(13) . ?
N19 C30 1.415(13) . ?
N19 C28 1.413(12) . ?
N19 C26 1.445(12) . ?
N20 C28 1.355(13) . ?
N20 C24 1.452(14) . ?
N20 C27 1.464(14) . ?
N21 C33 1.385(14) . ?
N21 C31 1.400(14) . ?
N21 C29 1.458(15) . ?
N22 C31 1.325(15) . ?
N22 C32 1.440(13) . ?
N22 C35 1.442(12) . ?
N23 C34 1.394(13) . ?
N23 C36 1.435(13) . ?
N23 C32 1.449(14) . ?
N24 C34 1.363(13) . ?
N24 C30 1.464(13) . ?
N24 C33 1.482(13) . ?
N25 C37 1.391(13) . ?
N25 C71 1.394(13) . ?
N25 C39 1.490(13) . ?
N26 C37 1.379(13) . ?
N26 C38 1.457(13) . ?
N26 C41 1.466(13) . ?
N27 C40 1.329(14) . ?
N27 C38 1.435(13) . ?
N27 C42 1.465(14) . ?
N28 C40 1.400(14) . ?
N28 C72 1.428(13) . ?
N28 C39 1.459(13) . ?
N29 C43 1.356(13) . ?
N29 C41 1.401(13) . ?
N29 C45 1.416(12) . ?
N30 C43 1.351(12) . ?
N30 C47 1.417(13) . ?
N30 C44 1.429(13) . ?
N31 C46 1.337(13) . ?
N31 C48 1.428(14) . ?
N31 C44 1.444(14) . ?
N32 C46 1.387(12) . ?
N32 C45 1.436(12) . ?
N32 C42 1.444(16) . ?
N33 C49 1.377(14) . ?
N33 C47 1.426(13) . ?
N33 C51 1.470(14) . ?
N34 C49 1.354(14) . ?
N34 C53 1.412(13) . ?
N34 C50 1.519(13) . ?
N35 C52 1.387(14) . ?
N35 C50 1.432(13) . ?
N35 C54 1.442(14) . ?
N36 C52 1.360(14) . ?
N36 C51 1.431(13) . ?
N36 C48 1.495(14) . ?
N37 C55 1.350(13) . ?
N37 C57 1.452(12) . ?
N37 C53 1.495(12) . ?
N38 C55 1.350(12) . ?
N38 C56 1.419(15) . ?
N38 C59 1.473(14) . ?
N39 C58 1.328(15) . ?
N39 C60 1.461(14) . ?
N39 C56 1.460(14) . ?
N40 C58 1.402(15) . ?
N40 C57 1.447(14) . ?
N40 C54 1.465(14) . ?
N41 C61 1.371(13) . ?
N41 C59 1.409(15) . ?
N41 C63 1.457(13) . ?
N42 C61 1.371(13) . ?
N42 C65 1.418(14) . ?
N42 C62 1.489(13) . ?
N43 C64 1.344(16) . ?
N43 C66 1.422(14) . ?
N43 C62 1.461(15) . ?
N44 C64 1.342(17) . ?
N44 C60 1.422(15) . ?
N44 C63 1.439(13) . ?
N45 C67 1.378(13) . ?
N45 C69 1.423(13) . ?
N45 C65 1.461(14) . ?
N46 C67 1.303(14) . ?
N46 C68 1.459(13) . ?
N46 C71 1.523(12) . ?
N47 C70 1.376(14) . ?
N47 C68 1.450(13) . ?
N47 C72 1.454(13) . ?
N48 C70 1.363(14) . ?
N48 C66 1.437(13) . ?
N48 C69 1.460(13) . ?
C2 C3 1.521(17) . ?
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 1.569(19) . ?
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 1.540(17) . ?
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 1.547(18) . ?
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 1.521(19) . ?
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 1.574(18) . ?
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 1.505(19) . ?
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 1.58(2) . ?
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 1.467(19) . ?
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 1.574(19) . ?
C56 H56 0.9800 . ?
C57 H57 0.9800 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C62 C63 1.57(2) . ?
C62 H62 0.9800 . ?
C63 H63 0.9800 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C68 C69 1.548(19) . ?
C68 H68 0.9800 . ?
C69 H69 0.9800 . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
