#------------------------------------------------------------------------------
#$Date: 2019-11-24 04:16:18 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236661 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/69/7236951.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_7236951
loop_
_publ_author_name
'Wang, Chengri'
'Yang, Xiaoping'
'Wang, Shiqing'
'Zhu, Ting'
'Bo, Le'
'Zhang, Lijie'
'Chen, Hongfen'
'Jiang, Dongmei'
'Dong, Xiaomei'
'Huang, Shaoming'
_publ_section_title
;
 Anion dependent self-assembly of drum-like 30- and 32-metal Cd--Ln
 nanoclusters: visible and NIR luminescent sensing of metal cations
;
_journal_issue                   4
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              865
_journal_paper_doi               10.1039/C7TC04101B
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C372 H484 Cd24 N24 O144 Yb8'
_chemical_formula_sum            'C372 H484 Cd24 N24 O144 Yb8'
_chemical_formula_weight         11677.75
_chemical_name_systematic        Cluster-3
_chemical_properties_physical    ', Heat-sensitive'
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-03-30 deposited with the CCDC.
2017-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 127.792(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   41.397(4)
_cell_length_b                   42.100(5)
_cell_length_c                   26.794(3)
_cell_measurement_reflns_used    8112
_cell_measurement_temperature    190(1)
_cell_measurement_theta_max      27.9710
_cell_measurement_theta_min      1.2298
_cell_volume                     36902(7)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      190(1)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0859
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            32618
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.79
_exptl_absorpt_coefficient_mu    1.728
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'DENZO and Scalepack (Otwinoski and Minor, 1997)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.051
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             11496
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         6.076
_refine_diff_density_min         -1.915
_refine_diff_density_rms         0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1288
_refine_ls_number_reflns         32618
_refine_ls_number_restraints     880
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.1746
_refine_ls_R_factor_gt           0.1138
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2955
_refine_ls_wR_factor_ref         0.3495
_reflns_number_gt                16380
_reflns_number_total             32618
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7tc04101b2.cif
_cod_data_source_block           cluster-3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7236951
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Yb1 Yb 0.20440(2) 0.356116(16) 0.10061(3) 0.0608(2) Uani 1 1 d U
Yb2 Yb 0.07831(2) 0.361297(16) 0.32078(3) 0.0616(2) Uani 1 1 d U
Cd1 Cd 0.11739(3) 0.36310(3) -0.07763(5) 0.0537(3) Uani 1 1 d U
Cd2 Cd 0.26087(3) 0.35117(2) 0.27271(5) 0.0514(3) Uani 1 1 d U
Cd3 Cd 0.24489(4) 0.28462(2) 0.33861(5) 0.0560(3) Uani 1 1 d U
Cd4 Cd 0.15867(3) 0.36296(2) 0.29282(4) 0.0464(3) Uani 1 1 d U
Cd5 Cd -0.02110(3) 0.35640(2) 0.29071(5) 0.0553(3) Uani 1 1 d U
Cd6 Cd -0.07994(5) 0.28761(3) 0.22334(7) 0.0903(5) Uani 1 1 d U
N1 N 0.1524(4) 0.3820(3) -0.1163(5) 0.053(3) Uani 1 1 d U
N2 N 0.2578(4) 0.3822(2) 0.0931(5) 0.051(3) Uani 1 1 d U
N3 N 0.3080(4) 0.3877(3) 0.3349(6) 0.066(3) Uani 1 1 d U
N4 N 0.2168(4) 0.3834(3) 0.3859(6) 0.060(3) Uani 1 1 d U
N5 N 0.1224(4) 0.3910(4) 0.4271(7) 0.085(4) Uani 1 1 d U
N6 N -0.0392(4) 0.3969(3) 0.3247(6) 0.062(3) Uani 1 1 d U
O1 O 0.2340(3) 0.3081(2) 0.0807(4) 0.066(3) Uani 1 1 d U
O2 O 0.1816(3) 0.3481(2) -0.0022(4) 0.053(2) Uani 1 1 d U
O3 O 0.3182(3) 0.3146(2) 0.2964(4) 0.058(2) Uani 1 1 d U
O4 O 0.2697(3) 0.3519(2) 0.1966(5) 0.064(3) Uani 1 1 d U
O5 O 0.2824(3) 0.2990(2) 0.4522(4) 0.062(3) Uani 1 1 d U
O6 O 0.2777(3) 0.3310(2) 0.3625(4) 0.053(2) Uani 1 1 d U
O7 O 0.1175(3) 0.3171(2) 0.4043(5) 0.064(3) Uani 1 1 d U
O8 O 0.1440(3) 0.3530(2) 0.3613(4) 0.056(2) Uani 1 1 d U
O9 O 0.0055(4) 0.3257(3) 0.3906(6) 0.088(3) Uani 1 1 d U
O10 O 0.0459(3) 0.3601(2) 0.3679(4) 0.060(2) Uani 1 1 d U
O11 O -0.1435(4) 0.2985(3) 0.2124(6) 0.084(3) Uani 1 1 d U
O12 O -0.0805(3) 0.3372(2) 0.2582(5) 0.070(3) Uani 1 1 d U
O13 O 0.0777(3) 0.3405(2) -0.0555(5) 0.065(3) Uani 1 1 d U
O14 O 0.1339(3) 0.3488(2) 0.0432(5) 0.064(3) Uani 1 1 d U
O15 O 0.1197(3) 0.4108(2) -0.0352(4) 0.055(2) Uani 1 1 d U
O16 O 0.1780(3) 0.4067(2) 0.0638(4) 0.046(2) Uani 1 1 d U
O17 O 0.1959(3) 0.3097(2) 0.1428(4) 0.060(2) Uani 1 1 d U
O18 O 0.2233(3) 0.3055(2) 0.2434(4) 0.052(2) Uani 1 1 d U
O19 O 0.2066(3) 0.3767(2) 0.1846(4) 0.058(2) Uani 1 1 d U
O20 O 0.1942(3) 0.3744(2) 0.2532(4) 0.054(2) Uani 1 1 d U
O21 O 0.2513(4) 0.2373(3) 0.2909(6) 0.085(3) Uani 1 1 d U
O22 O 0.2959(3) 0.2476(3) 0.3908(5) 0.073(3) Uani 1 1 d U
O23 O 0.1855(3) 0.3104(2) 0.3175(4) 0.049(2) Uani 1 1 d U
O24 O 0.1953(3) 0.2585(2) 0.3368(5) 0.061(2) Uani 1 1 d U
O25 O 0.1088(3) 0.3420(2) 0.1968(4) 0.051(2) Uani 1 1 d U
O26 O 0.0735(3) 0.3518(2) 0.2317(5) 0.062(3) Uani 1 1 d U
O27 O 0.1274(3) 0.4119(2) 0.2641(4) 0.051(2) Uani 1 1 d U
O28 O 0.0859(3) 0.4108(2) 0.2918(5) 0.070(3) Uani 1 1 d U
O29 O 0.0423(3) 0.3133(2) 0.2797(5) 0.062(3) Uani 1 1 d U
O30 O -0.0197(3) 0.3097(2) 0.2514(6) 0.078(3) Uani 1 1 d U
O31 O 0.0093(3) 0.3790(2) 0.2488(4) 0.053(2) Uani 1 1 d U
O32 O -0.0565(3) 0.3774(2) 0.1766(4) 0.056(2) Uani 1 1 d U
O33 O -0.0683(5) 0.2554(4) 0.3002(8) 0.133(5) Uani 1 1 d U
O34 O -0.0304(5) 0.2381(4) 0.2756(9) 0.137(6) Uani 1 1 d U
O35 O -0.1142(5) 0.2567(4) 0.1344(7) 0.116(5) Uani 1 1 d U
O36 O 0.1103(3) 0.3124(3) -0.1236(5) 0.080(3) Uani 1 1 d U
H36A H 0.1036 0.3104 -0.1592 0.120 Uiso 1 1 calc R
C1 C 0.2534(5) 0.2820(4) 0.1186(7) 0.069(4) Uani 1 1 d U
H1A H 0.2437 0.2632 0.0930 0.104 Uiso 1 1 calc R
H1B H 0.2477 0.2806 0.1482 0.104 Uiso 1 1 calc R
H1C H 0.2824 0.2840 0.1411 0.104 Uiso 1 1 calc R
C2 C 0.2353(4) 0.3117(3) 0.0294(6) 0.050(3) Uani 1 1 d U
C3 C 0.2598(5) 0.2953(4) 0.0214(8) 0.074(4) Uani 1 1 d U
H3A H 0.2766 0.2790 0.0489 0.089 Uiso 1 1 calc R
C4 C 0.2587(6) 0.3037(4) -0.0294(8) 0.078(5) Uani 1 1 d U
H4A H 0.2767 0.2941 -0.0345 0.094 Uiso 1 1 calc R
C5 C 0.2305(4) 0.3268(3) -0.0740(7) 0.057(4) Uani 1 1 d U
H5A H 0.2289 0.3312 -0.1095 0.069 Uiso 1 1 calc R
C6 C 0.2065(4) 0.3419(3) -0.0644(6) 0.049(3) Uani 1 1 d U
C7 C 0.2048(5) 0.3337(4) -0.0150(7) 0.069(4) Uani 1 1 d U
C8 C 0.1811(5) 0.3666(3) -0.1100(6) 0.056(4) Uani 1 1 d U
H8A H 0.1865 0.3718 -0.1380 0.067 Uiso 1 1 calc R
C9 C 0.1333(5) 0.4097(4) -0.1602(6) 0.063(4) Uani 1 1 d U
H9A H 0.1037 0.4082 -0.1861 0.075 Uiso 1 1 calc R
H9B H 0.1409 0.4097 -0.1879 0.075 Uiso 1 1 calc R
C10 C 0.1475(4) 0.4401(3) -0.1226(6) 0.055(3) Uani 1 1 d U
H10A H 0.1770 0.4416 -0.0975 0.066 Uiso 1 1 calc R
H10B H 0.1407 0.4395 -0.0937 0.066 Uiso 1 1 calc R
C11 C 0.1281(4) 0.4698(3) -0.1645(6) 0.056(3) Uani 1 1 d U
H11A H 0.1325 0.4695 -0.1960 0.067 Uiso 1 1 calc R
H11B H 0.0988 0.4695 -0.1863 0.067 Uiso 1 1 calc R
C12 C 0.1464(6) 0.5000 -0.1251(9) 0.053(5) Uani 1 2 d SU
H12B H 0.1756 0.5000 -0.1032 0.079 Uiso 1 2 calc SR
H12C H 0.1420 0.5000 -0.0934 0.079 Uiso 1 2 calc SR
C13 C 0.3434(5) 0.2947(5) 0.3537(8) 0.083(5) Uani 1 1 d U
H13A H 0.3562 0.2781 0.3468 0.125 Uiso 1 1 calc R
H13B H 0.3263 0.2854 0.3627 0.125 Uiso 1 1 calc R
H13C H 0.3640 0.3076 0.3887 0.125 Uiso 1 1 calc R
C14 C 0.3304(5) 0.3209(4) 0.2596(7) 0.065(4) Uani 1 1 d U
C15 C 0.3640(6) 0.3073(4) 0.2692(9) 0.084(5) Uani 1 1 d U
H15A H 0.3797 0.2935 0.3033 0.101 Uiso 1 1 calc R
C16 C 0.3762(7) 0.3128(6) 0.2315(11) 0.111(7) Uani 1 1 d U
H16A H 0.3978 0.3021 0.2370 0.133 Uiso 1 1 calc R
C17 C 0.3514(6) 0.3373(4) 0.1819(9) 0.087(5) Uani 1 1 d U
H17A H 0.3604 0.3450 0.1598 0.105 Uiso 1 1 calc R
C18 C 0.3126(4) 0.3499(4) 0.1664(8) 0.064(4) Uani 1 1 d U
C19 C 0.3034(4) 0.3403(3) 0.2064(7) 0.053(3) Uani 1 1 d U
C20 C 0.2933(5) 0.3722(4) 0.1181(7) 0.058(4) Uani 1 1 d U
H20A H 0.3072 0.3800 0.1037 0.070 Uiso 1 1 calc R
C21 C 0.2443(5) 0.4090(3) 0.0493(6) 0.057(4) Uani 1 1 d U
H21A H 0.2149 0.4081 0.0172 0.068 Uiso 1 1 calc R
H21B H 0.2568 0.4076 0.0285 0.068 Uiso 1 1 calc R
C22 C 0.2559(5) 0.4405(3) 0.0847(6) 0.054(3) Uani 1 1 d U
H22A H 0.2452 0.4407 0.1082 0.065 Uiso 1 1 calc R
H22B H 0.2855 0.4414 0.1151 0.065 Uiso 1 1 calc R
C23 C 0.2415(5) 0.4701(3) 0.0451(6) 0.056(3) Uani 1 1 d U
H23A H 0.2524 0.4703 0.0217 0.068 Uiso 1 1 calc R
H23B H 0.2119 0.4694 0.0146 0.068 Uiso 1 1 calc R
C24 C 0.2536(6) 0.5000 0.0822(9) 0.049(4) Uani 1 2 d SU
H24B H 0.2831 0.5000 0.1140 0.074 Uiso 1 2 calc SR
H24C H 0.2418 0.5000 0.1041 0.074 Uiso 1 2 calc SR
C25 C 0.2931(4) 0.2762(3) 0.4985(6) 0.045(3) Uani 1 1 d DU
H25A H 0.3016 0.2868 0.5365 0.067 Uiso 1 1 calc R
H25B H 0.3150 0.2633 0.5069 0.067 Uiso 1 1 calc R
H25C H 0.2698 0.2631 0.4835 0.067 Uiso 1 1 calc R
C26 C 0.3095(5) 0.3223(4) 0.4725(7) 0.065(4) Uani 1 1 d U
C27 C 0.3371(5) 0.3328(4) 0.5331(8) 0.081(5) Uani 1 1 d DU
H27A H 0.3403 0.3218 0.5660 0.097 Uiso 1 1 calc R
C28 C 0.3597(6) 0.3590(5) 0.5457(10) 0.097(6) Uani 1 1 d U
H28A H 0.3750 0.3669 0.5866 0.116 Uiso 1 1 calc R
C29 C 0.3621(6) 0.3742(5) 0.5057(8) 0.087(5) Uani 1 1 d U
H29A H 0.3821 0.3897 0.5203 0.104 Uiso 1 1 calc R
C30 C 0.3348(6) 0.3674(4) 0.4409(8) 0.077(5) Uani 1 1 d U
C31 C 0.3090(4) 0.3429(4) 0.4276(6) 0.053(3) Uani 1 1 d U
C32 C 0.3325(5) 0.3866(4) 0.3969(8) 0.080(5) Uani 1 1 d U
H32A H 0.3527 0.4021 0.4153 0.096 Uiso 1 1 calc R
C33 C 0.3156(5) 0.4138(4) 0.3056(7) 0.063(4) Uani 1 1 d U
H33A H 0.3440 0.4203 0.3336 0.076 Uiso 1 1 calc R
H33B H 0.3092 0.4067 0.2660 0.076 Uiso 1 1 calc R
C34 C 0.2892(6) 0.4398(4) 0.2949(9) 0.084(5) Uani 1 1 d U
H34A H 0.2948 0.4457 0.3346 0.100 Uiso 1 1 calc R
H34B H 0.2609 0.4330 0.2661 0.100 Uiso 1 1 calc R
C35 C 0.2958(6) 0.4697(4) 0.2665(8) 0.081(5) Uani 1 1 d U
H35A H 0.3247 0.4719 0.2869 0.097 Uiso 1 1 calc R
H35B H 0.2819 0.4661 0.2219 0.097 Uiso 1 1 calc R
C36 C 0.2805(7) 0.5000 0.2742(11) 0.069(6) Uani 1 2 d SU
H36C H 0.2874 0.5000 0.3160 0.103 Uiso 1 2 calc SR
H36D H 0.2509 0.5000 0.2439 0.103 Uiso 1 2 calc SR
C37 C 0.1012(5) 0.2911(4) 0.4193(9) 0.080(5) Uani 1 1 d U
H37A H 0.1202 0.2737 0.4372 0.119 Uiso 1 1 calc R
H37B H 0.0756 0.2842 0.3814 0.119 Uiso 1 1 calc R
H37C H 0.0972 0.2984 0.4490 0.119 Uiso 1 1 calc R
C38 C 0.1609(5) 0.3212(3) 0.4444(7) 0.058(4) Uani 1 1 d U
C39 C 0.1870(5) 0.3062(4) 0.5033(8) 0.068(4) Uani 1 1 d U
H39A H 0.1769 0.2919 0.5171 0.082 Uiso 1 1 calc R
C40 C 0.2254(6) 0.3128(4) 0.5378(8) 0.073(4) Uani 1 1 d U
H40A H 0.2425 0.3032 0.5772 0.087 Uiso 1 1 calc R
C41 C 0.2429(5) 0.3336(4) 0.5197(7) 0.068(4) Uani 1 1 d U
H41A H 0.2709 0.3372 0.5454 0.081 Uiso 1 1 calc R
C42 C 0.2154(3) 0.3490(3) 0.4591(5) 0.038(3) Uani 1 1 d DU
C43 C 0.2339(4) 0.3707(3) 0.4399(7) 0.053(3) Uani 1 1 d DU
H43A H 0.2613 0.3756 0.4708 0.064 Uiso 1 1 calc R
C44 C 0.2395(4) 0.4097(3) 0.3839(7) 0.051(3) Uani 1 1 d U
H44A H 0.2680 0.4091 0.4210 0.062 Uiso 1 1 calc R
H44B H 0.2382 0.4079 0.3466 0.062 Uiso 1 1 calc R
C45 C 0.2205(4) 0.4394(3) 0.3823(7) 0.056(3) Uani 1 1 d U
H45A H 0.2215 0.4406 0.4195 0.067 Uiso 1 1 calc R
H45B H 0.1919 0.4395 0.3454 0.067 Uiso 1 1 calc R
C46 C 0.2422(5) 0.4692(3) 0.3802(8) 0.069(4) Uani 1 1 d U
H46A H 0.2709 0.4689 0.4163 0.083 Uiso 1 1 calc R
H46B H 0.2402 0.4685 0.3422 0.083 Uiso 1 1 calc R
C47 C 0.2226(6) 0.5000 0.3810(10) 0.054(5) Uani 1 2 d SU
H47B H 0.1940 0.5000 0.3446 0.082 Uiso 1 2 calc SR
H47C H 0.2240 0.5000 0.4185 0.082 Uiso 1 2 calc SR
C48 C -0.0259(7) 0.3089(6) 0.3948(11) 0.115(7) Uani 1 1 d U
H48A H -0.0118 0.2985 0.4350 0.172 Uiso 1 1 calc R
H48B H -0.0408 0.2935 0.3616 0.172 Uiso 1 1 calc R
H48C H -0.0445 0.3243 0.3906 0.172 Uiso 1 1 calc R
C49 C 0.0404(6) 0.3343(5) 0.4419(10) 0.092(6) Uani 1 1 d U
C50 C 0.0588(7) 0.3279(5) 0.5056(10) 0.099(6) Uani 1 1 d U
H50A H 0.0447 0.3150 0.5146 0.119 Uiso 1 1 calc R
C51 C 0.0954(9) 0.3393(7) 0.5544(13) 0.129(8) Uani 1 1 d U
H51A H 0.1063 0.3323 0.5949 0.155 Uiso 1 1 calc R
C52 C 0.1159(7) 0.3593(6) 0.5482(11) 0.103(6) Uani 1 1 d U
H52A H 0.1387 0.3700 0.5819 0.123 Uiso 1 1 calc R
C53 C 0.0996(5) 0.3635(4) 0.4809(8) 0.072(4) Uani 1 1 d U
C54 C 0.0627(5) 0.3546(4) 0.4296(7) 0.064(4) Uani 1 1 d U
C55 C 0.1260(6) 0.3844(5) 0.4781(8) 0.083(5) Uani 1 1 d U
H55A H 0.1473 0.3941 0.5155 0.100 Uiso 1 1 calc R
C56 C 0.1515(7) 0.4179(4) 0.4385(11) 0.109(7) Uani 1 1 d DU
H56A H 0.1617 0.4140 0.4147 0.131 Uiso 1 1 calc R
H56B H 0.1746 0.4192 0.4830 0.131 Uiso 1 1 calc R
C57 C 0.1266(8) 0.4492(5) 0.4163(17) 0.220(16) Uani 1 1 d DU
H57A H 0.1098 0.4523 0.3710 0.264 Uiso 1 1 calc R
H57B H 0.1104 0.4516 0.4310 0.264 Uiso 1 1 calc R
C58 C 0.1654(10) 0.4699(6) 0.453(2) 0.252 Uiso 1 1 d D
H58B H 0.1795 0.4703 0.4346 0.302 Uiso 1 1 calc R
H58A H 0.1841 0.4650 0.4978 0.302 Uiso 1 1 calc R
C59 C 0.1387(17) 0.5000 0.438(3) 0.252 Uiso 1 2 d SD
H59B H 0.1151 0.5000 0.3935 0.378 Uiso 1 2 calc SR
H59C H 0.1291 0.5000 0.4630 0.378 Uiso 1 2 calc SR
C60 C -0.1711(6) 0.2757(5) 0.1998(10) 0.107(7) Uani 1 1 d U
H60A H -0.1972 0.2854 0.1809 0.160 Uiso 1 1 calc R
H60B H -0.1619 0.2654 0.2385 0.160 Uiso 1 1 calc R
H60C H -0.1735 0.2603 0.1713 0.160 Uiso 1 1 calc R
C61 C -0.1418(5) 0.3258(4) 0.2432(8) 0.069(4) Uani 1 1 d U
C62 C -0.1715(5) 0.3342(4) 0.2469(7) 0.070(4) Uani 1 1 d U
H62A H -0.1947 0.3217 0.2291 0.083 Uiso 1 1 calc R
C63 C -0.1666(5) 0.3607(4) 0.2768(7) 0.069(4) Uani 1 1 d U
H63A H -0.1876 0.3659 0.2787 0.083 Uiso 1 1 calc R
C64 C -0.1344(6) 0.3819(6) 0.3055(9) 0.098(6) Uani 1 1 d U
H64A H -0.1328 0.3995 0.3279 0.117 Uiso 1 1 calc R
C65 C -0.1033(5) 0.3746(4) 0.2981(7) 0.072(4) Uani 1 1 d U
C66 C -0.1063(4) 0.3464(3) 0.2686(6) 0.048(3) Uani 1 1 d U
C67 C -0.0697(5) 0.3970(4) 0.3243(6) 0.061(4) Uani 1 1 d U
H67A H -0.0710 0.4145 0.3441 0.073 Uiso 1 1 calc R
C68 C -0.0120(5) 0.4223(4) 0.3546(7) 0.075(4) Uani 1 1 d DU
H68A H 0.0154 0.4140 0.3849 0.089 Uiso 1 1 calc R
H68B H -0.0188 0.4344 0.3778 0.089 Uiso 1 1 calc R
C69 C -0.0123(6) 0.4448(4) 0.3091(8) 0.089(5) Uani 1 1 d DU
H69A H -0.0083 0.4321 0.2831 0.107 Uiso 1 1 calc R
H69B H -0.0393 0.4542 0.2812 0.107 Uiso 1 1 calc R
C70 C 0.0181(7) 0.4707(5) 0.3375(10) 0.121(7) Uani 1 1 d DU
H70A H 0.0437 0.4624 0.3490 0.145 Uiso 1 1 calc R
H70B H 0.0228 0.4774 0.3761 0.145 Uiso 1 1 calc R
C71 C 0.0062(12) 0.5000 0.2950(14) 0.141(13) Uani 1 2 d SDU
H71B H 0.0206 0.5000 0.2771 0.211 Uiso 1 2 calc SR
H71C H -0.0230 0.5000 0.2607 0.211 Uiso 1 2 calc SR
C72 C 0.0760(5) 0.3277(4) 0.0266(8) 0.075(5) Uani 1 1 d U
H72A H 0.0923 0.3284 0.0718 0.113 Uiso 1 1 calc R
H72B H 0.0680 0.3062 0.0124 0.113 Uiso 1 1 calc R
H72C H 0.0521 0.3406 0.0083 0.113 Uiso 1 1 calc R
C73 C 0.0996(5) 0.3397(4) 0.0076(7) 0.059(4) Uani 1 1 d U
C74 C 0.1420(5) 0.4559(3) 0.0318(7) 0.066(4) Uani 1 1 d U
H74A H 0.1171 0.4644 -0.0052 0.099 Uiso 1 1 calc R
H74B H 0.1648 0.4680 0.0412 0.099 Uiso 1 1 calc R
H74C H 0.1413 0.4570 0.0668 0.099 Uiso 1 1 calc R
C75 C 0.1466(4) 0.4213(3) 0.0198(7) 0.051(3) Uani 1 1 d U
C76 C 0.1417(4) 0.3992(4) 0.1547(6) 0.065(4) Uani 1 1 d DU
H76A H 0.1279 0.4007 0.1731 0.098 Uiso 1 1 calc R
H76B H 0.1248 0.3879 0.1155 0.098 Uiso 1 1 calc R
H76C H 0.1470 0.4202 0.1472 0.098 Uiso 1 1 calc R
C77 C 0.1821(4) 0.3815(3) 0.1999(6) 0.050(3) Uani 1 1 d DU
C78 C 0.1621(4) 0.2754(4) 0.1709(7) 0.063(4) Uani 1 1 d U
H78A H 0.1430 0.2713 0.1264 0.095 Uiso 1 1 calc R
H78B H 0.1481 0.2850 0.1853 0.095 Uiso 1 1 calc R
H78C H 0.1742 0.2557 0.1930 0.095 Uiso 1 1 calc R
C79 C 0.1952(4) 0.2975(4) 0.1838(7) 0.059(4) Uani 1 1 d U
C80 C 0.3053(5) 0.2014(4) 0.3496(8) 0.080(5) Uani 1 1 d DU
H80A H 0.2902 0.1922 0.3082 0.120 Uiso 1 1 calc R
H80B H 0.3053 0.1870 0.3774 0.120 Uiso 1 1 calc R
H80C H 0.3329 0.2054 0.3655 0.120 Uiso 1 1 calc R
C81 C 0.2864(5) 0.2307(4) 0.3465(8) 0.071(4) Uani 1 1 d DU
C82 C 0.1332(3) 0.2795(3) 0.3057(6) 0.051(3) Uani 1 1 d DU
H82A H 0.1317 0.2925 0.3336 0.076 Uiso 1 1 calc R
H82B H 0.1292 0.2577 0.3110 0.076 Uiso 1 1 calc R
H82C H 0.1124 0.2858 0.2628 0.076 Uiso 1 1 calc R
C83 C 0.1728(4) 0.2832(3) 0.3204(7) 0.053(3) Uani 1 1 d DU
C84 C 0.0375(6) 0.3319(5) 0.1267(9) 0.094(6) Uani 1 1 d U
H84A H 0.0142 0.3336 0.1263 0.141 Uiso 1 1 calc R
H84B H 0.0410 0.3102 0.1200 0.141 Uiso 1 1 calc R
H84C H 0.0332 0.3449 0.0937 0.141 Uiso 1 1 calc R
C85 C 0.0739(5) 0.3426(4) 0.1875(7) 0.063(4) Uani 1 1 d U
C86 C 0.0869(6) 0.4571(4) 0.2472(10) 0.093(6) Uani 1 1 d U
H86A H 0.0679 0.4631 0.2548 0.140 Uiso 1 1 calc R
H86B H 0.0737 0.4581 0.2027 0.140 Uiso 1 1 calc R
H86C H 0.1098 0.4713 0.2692 0.140 Uiso 1 1 calc R
C87 C 0.1012(5) 0.4244(4) 0.2698(8) 0.068(4) Uani 1 1 d U
C88 C -0.0050(6) 0.2785(5) 0.1937(8) 0.100(6) Uani 1 1 d DU
H88A H 0.0175 0.2744 0.1930 0.151 Uiso 1 1 calc R
H88B H -0.0274 0.2871 0.1536 0.151 Uiso 1 1 calc R
H88C H -0.0134 0.2591 0.2014 0.151 Uiso 1 1 calc R
C89 C 0.0081(6) 0.3024(4) 0.2461(7) 0.068(4) Uani 1 1 d DU
C90 C -0.0186(5) 0.3999(4) 0.1459(8) 0.074(4) Uani 1 1 d U
H90A H -0.0453 0.4017 0.1060 0.111 Uiso 1 1 calc R
H90B H -0.0016 0.3870 0.1409 0.111 Uiso 1 1 calc R
H90C H -0.0067 0.4206 0.1605 0.111 Uiso 1 1 calc R
C91 C -0.0221(4) 0.3844(3) 0.1940(6) 0.043(3) Uani 1 1 d U
C92 C -0.0223(8) 0.2134(6) 0.3633(11) 0.140(9) Uani 1 1 d DU
H92A H -0.0102 0.1962 0.3564 0.210 Uiso 1 1 calc R
H92B H -0.0432 0.2052 0.3652 0.210 Uiso 1 1 calc R
H92C H -0.0017 0.2238 0.4023 0.210 Uiso 1 1 calc R
C93 C -0.0412(8) 0.2373(6) 0.3086(11) 0.116(7) Uani 1 1 d DU
C94 C -0.1384(6) 0.2747(5) 0.0277(8) 0.108(7) Uani 1 1 d DU
H94A H -0.1629 0.2865 -0.0026 0.162 Uiso 1 1 calc R
H94B H -0.1445 0.2524 0.0220 0.162 Uiso 1 1 calc R
H94C H -0.1183 0.2791 0.0216 0.162 Uiso 1 1 calc R
C95 C -0.1219(6) 0.2845(5) 0.0946(9) 0.089(5) Uani 1 1 d DU
C96 C 0.1742(4) 0.3407(3) 0.4193(6) 0.046(3) Uani 1 1 d U
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'
Cd Cd -0.8075 1.2024 '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'
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
O16 Yb1 O2 83.5(3) . .
O16 Yb1 O4 117.7(3) . .
O2 Yb1 O4 130.6(3) . .
O16 Yb1 O14 76.6(3) . .
O2 Yb1 O14 76.4(3) . .
O4 Yb1 O14 148.4(3) . .
O16 Yb1 O19 78.6(3) . .
O2 Yb1 O19 158.9(3) . .
O4 Yb1 O19 68.6(3) . .
O14 Yb1 O19 88.8(3) . .
O16 Yb1 O17 141.7(3) . .
O2 Yb1 O17 111.8(3) . .
O4 Yb1 O17 79.8(3) . .
O14 Yb1 O17 73.6(3) . .
O19 Yb1 O17 77.3(3) . .
O16 Yb1 O1 142.1(3) . .
O2 Yb1 O1 62.7(3) . .
O4 Yb1 O1 78.0(3) . .
O14 Yb1 O1 108.7(3) . .
O19 Yb1 O1 137.6(3) . .
O17 Yb1 O1 71.6(3) . .
O16 Yb1 N2 77.3(3) . .
O2 Yb1 N2 73.5(3) . .
O4 Yb1 N2 69.4(3) . .
O14 Yb1 N2 141.9(3) . .
O19 Yb1 N2 112.6(3) . .
O17 Yb1 N2 139.9(4) . .
O1 Yb1 N2 77.2(3) . .
O16 Yb1 Cd2 110.9(2) . .
O2 Yb1 Cd2 163.9(2) . .
O4 Yb1 Cd2 36.6(2) . .
O14 Yb1 Cd2 113.2(2) . .
O19 Yb1 Cd2 37.2(2) . .
O17 Yb1 Cd2 61.7(2) . .
O1 Yb1 Cd2 101.4(2) . .
N2 Yb1 Cd2 101.8(2) . .
O16 Yb1 Cd1 64.1(2) . .
O2 Yb1 Cd1 31.6(2) . .
O4 Yb1 Cd1 161.1(2) . .
O14 Yb1 Cd1 49.6(2) . .
O19 Yb1 Cd1 128.0(2) . .
O17 Yb1 Cd1 110.7(2) . .
O1 Yb1 Cd1 90.3(2) . .
N2 Yb1 Cd1 93.8(2) . .
Cd2 Yb1 Cd1 162.23(3) . .
O8 Yb2 O26 77.6(3) . .
O8 Yb2 O28 85.9(3) . .
O26 Yb2 O28 75.7(4) . .
O8 Yb2 O10 131.2(3) . .
O26 Yb2 O10 147.2(4) . .
O28 Yb2 O10 116.2(3) . .
O8 Yb2 O29 108.9(3) . .
O26 Yb2 O29 74.8(3) . .
O28 Yb2 O29 142.9(4) . .
O10 Yb2 O29 79.9(3) . .
O8 Yb2 O31 158.8(3) . .
O26 Yb2 O31 85.2(3) . .
O28 Yb2 O31 77.8(3) . .
O10 Yb2 O31 69.1(3) . .
O29 Yb2 O31 77.7(3) . .
O8 Yb2 N5 73.4(4) . .
O26 Yb2 N5 141.4(4) . .
O28 Yb2 N5 77.5(5) . .
O10 Yb2 N5 70.5(4) . .
O29 Yb2 N5 138.8(5) . .
O31 Yb2 N5 115.4(4) . .
O8 Yb2 O7 62.4(3) . .
O26 Yb2 O7 112.4(3) . .
O28 Yb2 O7 143.0(4) . .
O10 Yb2 O7 77.4(3) . .
O29 Yb2 O7 70.6(3) . .
O31 Yb2 O7 137.1(3) . .
N5 Yb2 O7 75.4(4) . .
O8 Yb2 Cd5 162.4(2) . .
O26 Yb2 Cd5 112.8(3) . .
O28 Yb2 Cd5 109.9(2) . .
O10 Yb2 Cd5 35.2(2) . .
O29 Yb2 Cd5 62.9(2) . .
O31 Yb2 Cd5 38.35(19) . .
N5 Yb2 Cd5 102.1(3) . .
O7 Yb2 Cd5 100.1(2) . .
O8 Yb2 Cd4 33.0(2) . .
O26 Yb2 Cd4 48.3(3) . .
O28 Yb2 Cd4 66.7(2) . .
O10 Yb2 Cd4 163.7(2) . .
O29 Yb2 Cd4 107.6(2) . .
O31 Yb2 Cd4 126.16(19) . .
N5 Yb2 Cd4 95.5(3) . .
O7 Yb2 Cd4 91.3(2) . .
Cd5 Yb2 Cd4 161.03(3) . .
O2 Cd1 O13 107.2(4) . .
O2 Cd1 O15 97.8(3) . .
O13 Cd1 O15 93.1(3) . .
O2 Cd1 O32 162.1(3) . 2
O13 Cd1 O32 87.4(3) . 2
O15 Cd1 O32 91.5(3) . 2
O2 Cd1 N1 77.5(4) . .
O13 Cd1 N1 170.7(4) . .
O15 Cd1 N1 94.1(3) . .
O32 Cd1 N1 86.6(4) 2 .
O2 Cd1 O36 85.2(4) . .
O13 Cd1 O36 83.1(4) . .
O15 Cd1 O36 175.7(4) . .
O32 Cd1 O36 86.5(4) 2 .
N1 Cd1 O36 89.5(4) . .
O2 Cd1 Yb1 33.2(2) . .
O13 Cd1 Yb1 85.4(3) . .
O15 Cd1 Yb1 74.2(2) . .
O32 Cd1 Yb1 163.5(2) 2 .
N1 Cd1 Yb1 102.1(3) . .
O36 Cd1 Yb1 107.3(3) . .
O6 Cd2 N3 84.5(4) . .
O6 Cd2 O4 149.0(4) . .
N3 Cd2 O4 96.5(4) . .
O6 Cd2 O18 75.3(3) . .
N3 Cd2 O18 159.5(4) . .
O4 Cd2 O18 98.7(3) . .
O6 Cd2 O19 138.7(3) . .
N3 Cd2 O19 107.6(4) . .
O4 Cd2 O19 70.6(4) . .
O18 Cd2 O19 90.5(3) . .
O6 Cd2 O3 82.7(3) . .
N3 Cd2 O3 88.7(4) . .
O4 Cd2 O3 66.3(3) . .
O18 Cd2 O3 84.9(3) . .
O19 Cd2 O3 135.3(3) . .
O6 Cd2 Yb1 156.1(2) . .
N3 Cd2 Yb1 119.4(3) . .
O4 Cd2 Yb1 37.5(3) . .
O18 Cd2 Yb1 80.8(2) . .
O19 Cd2 Yb1 38.4(2) . .
O3 Cd2 Yb1 97.2(2) . .
O6 Cd3 O22 104.5(4) . .
O6 Cd3 O18 74.8(3) . .
O22 Cd3 O18 121.6(3) . .
O6 Cd3 O24 143.1(3) . .
O22 Cd3 O24 99.5(4) . .
O18 Cd3 O24 115.1(3) . .
O6 Cd3 O23 91.6(3) . .
O22 Cd3 O23 151.0(3) . .
O18 Cd3 O23 85.5(3) . .
O24 Cd3 O23 56.1(3) . .
O6 Cd3 O21 127.8(4) . .
O22 Cd3 O21 54.1(4) . .
O18 Cd3 O21 79.9(4) . .
O24 Cd3 O21 89.0(4) . .
O23 Cd3 O21 131.2(4) . .
O6 Cd3 O5 68.0(3) . .
O22 Cd3 O5 76.6(4) . .
O18 Cd3 O5 142.0(3) . .
O24 Cd3 O5 91.3(3) . .
O23 Cd3 O5 87.7(3) . .
O21 Cd3 O5 130.0(4) . .
O6 Cd3 C83 118.6(4) . .
O22 Cd3 C83 126.6(4) . .
O18 Cd3 C83 99.9(4) . .
O24 Cd3 C83 28.0(4) . .
O23 Cd3 C83 28.1(4) . .
O21 Cd3 C83 110.2(4) . .
O5 Cd3 C83 91.1(4) . .
O25 Cd4 O8 109.4(3) . .
O25 Cd4 O27 92.0(3) . .
O8 Cd4 O27 93.5(3) . .
O25 Cd4 N4 170.1(4) . .
O8 Cd4 N4 79.5(4) . .
O27 Cd4 N4 91.6(4) . .
O25 Cd4 O20 87.3(3) . .
O8 Cd4 O20 162.0(3) . .
O27 Cd4 O20 92.6(3) . .
N4 Cd4 O20 83.4(4) . .
O25 Cd4 O23 84.2(3) . .
O8 Cd4 O23 85.1(3) . .
O27 Cd4 O23 175.2(3) . .
N4 Cd4 O23 92.6(3) . .
O20 Cd4 O23 90.1(3) . .
O25 Cd4 Yb2 85.4(2) . .
O8 Cd4 Yb2 32.3(2) . .
O27 Cd4 Yb2 72.8(2) . .
N4 Cd4 Yb2 104.4(3) . .
O20 Cd4 Yb2 163.4(2) . .
O23 Cd4 Yb2 104.0(2) . .
O12 Cd5 O10 147.9(4) . .
O12 Cd5 O30 80.6(4) . .
O10 Cd5 O30 97.0(4) . .
O12 Cd5 N6 82.6(4) . .
O10 Cd5 N6 96.0(4) . .
O30 Cd5 N6 163.0(4) . .
O12 Cd5 O31 139.3(3) . .
O10 Cd5 O31 71.8(3) . .
O30 Cd5 O31 87.4(4) . .
N6 Cd5 O31 107.1(4) . .
O12 Cd5 O9 83.5(4) . .
O10 Cd5 O9 64.4(4) . .
O30 Cd5 O9 86.0(4) . .
N6 Cd5 O9 89.7(4) . .
O31 Cd5 O9 134.4(4) . .
O12 Cd5 O32 88.3(3) . .
O10 Cd5 O32 123.5(3) . .
O30 Cd5 O32 84.5(4) . .
N6 Cd5 O32 97.5(4) . .
O31 Cd5 O32 51.7(3) . .
O9 Cd5 O32 168.4(4) . .
O12 Cd5 Yb2 159.3(3) . .
O10 Cd5 Yb2 37.3(2) . .
O30 Cd5 Yb2 78.8(3) . .
N6 Cd5 Yb2 118.0(3) . .
O31 Cd5 Yb2 39.2(2) . .
O9 Cd5 Yb2 95.4(3) . .
O32 Cd5 Yb2 89.3(2) . .
O33 Cd6 O12 103.0(5) . .
O33 Cd6 O35 104.9(6) . .
O12 Cd6 O35 142.0(5) . .
O33 Cd6 O30 111.1(5) . .
O12 Cd6 O30 77.2(4) . .
O35 Cd6 O30 115.0(5) . .
O33 Cd6 O36 163.0(5) . 2
O12 Cd6 O36 85.9(4) . 2
O35 Cd6 O36 61.2(5) . 2
O30 Cd6 O36 84.8(4) . 2
O33 Cd6 O11 80.7(5) . .
O12 Cd6 O11 67.0(4) . .
O35 Cd6 O11 92.7(5) . .
O30 Cd6 O11 144.1(4) . .
O36 Cd6 O11 89.7(4) 2 .
O33 Cd6 O34 51.7(6) . .
O12 Cd6 O34 134.4(5) . .
O35 Cd6 O34 83.5(6) . .
O30 Cd6 O34 79.3(4) . .
O36 Cd6 O34 130.0(5) 2 .
O11 Cd6 O34 128.6(5) . .
O33 Cd6 C95 137.1(6) . .
O12 Cd6 C95 113.4(5) . .
O35 Cd6 C95 32.5(6) . .
O30 Cd6 C95 98.7(5) . .
O36 Cd6 C95 28.7(5) 2 .
O11 Cd6 C95 93.0(5) . .
O34 Cd6 C95 108.3(6) . .
C8 N1 C9 120.2(12) . .
C8 N1 Cd1 122.8(9) . .
C9 N1 Cd1 115.8(9) . .
C20 N2 C21 115.8(12) . .
C20 N2 Yb1 126.2(9) . .
C21 N2 Yb1 117.5(9) . .
C32 N3 C33 116.4(14) . .
C32 N3 Cd2 124.3(11) . .
C33 N3 Cd2 119.0(9) . .
C43 N4 C44 115.7(12) . .
C43 N4 Cd4 123.5(10) . .
C44 N4 Cd4 120.2(9) . .
C55 N5 C56 111.9(16) . .
C55 N5 Yb2 126.9(14) . .
C56 N5 Yb2 121.0(12) . .
C67 N6 C68 117.0(13) . .
C67 N6 Cd5 125.3(10) . .
C68 N6 Cd5 117.3(10) . .
C1 O1 C2 116.9(11) . .
C1 O1 Yb1 127.5(8) . .
C2 O1 Yb1 115.0(7) . .
C7 O2 Cd1 122.5(9) . .
C7 O2 Yb1 122.1(8) . .
Cd1 O2 Yb1 115.2(4) . .
C14 O3 C13 121.0(12) . .
C14 O3 Cd2 113.4(8) . .
C13 O3 Cd2 123.8(9) . .
C19 O4 Cd2 122.3(9) . .
C19 O4 Yb1 127.4(8) . .
Cd2 O4 Yb1 105.9(4) . .
C26 O5 C25 114.3(11) . .
C26 O5 Cd3 114.6(8) . .
C25 O5 Cd3 122.2(8) . .
C31 O6 Cd2 127.6(8) . .
C31 O6 Cd3 124.9(7) . .
Cd2 O6 Cd3 107.0(4) . .
C38 O7 C37 117.3(11) . .
C38 O7 Yb2 113.6(8) . .
C37 O7 Yb2 128.7(9) . .
C96 O8 Yb2 126.9(8) . .
C96 O8 Cd4 118.1(7) . .
Yb2 O8 Cd4 114.8(4) . .
C49 O9 C48 119.6(15) . .
C49 O9 Cd5 117.2(12) . .
C48 O9 Cd5 118.1(11) . .
C54 O10 Cd5 122.4(9) . .
C54 O10 Yb2 128.4(9) . .
Cd5 O10 Yb2 107.4(4) . .
C60 O11 C61 117.2(15) . .
C60 O11 Cd6 124.0(13) . .
C61 O11 Cd6 114.5(9) . .
C66 O12 Cd5 131.5(9) . .
C66 O12 Cd6 124.5(8) . .
Cd5 O12 Cd6 102.1(4) . .
C73 O13 Cd1 107.6(9) . .
C73 O14 Yb1 164.9(11) . .
C75 O15 Cd1 129.0(9) . .
C75 O16 Yb1 142.7(8) . .
C79 O17 Yb1 148.9(10) . .
C79 O18 Cd2 122.8(8) . .
C79 O18 Cd3 134.4(8) . .
Cd2 O18 Cd3 102.7(4) . .
C77 O19 Cd2 102.0(7) . .
C77 O19 Yb1 139.8(8) . .
Cd2 O19 Yb1 104.5(4) . .
C77 O20 Cd4 131.3(8) . .
C81 O21 Cd3 88.8(8) . .
C81 O22 Cd3 100.1(9) . .
C83 O23 Cd4 135.1(8) . .
C83 O23 Cd3 88.9(7) . .
Cd4 O23 Cd3 135.8(4) . .
C83 O24 Cd3 94.0(7) . .
C85 O25 Cd4 109.7(8) . .
C85 O26 Yb2 171.0(10) . .
C87 O27 Cd4 131.5(9) . .
C87 O28 Yb2 142.4(10) . .
C89 O29 Yb2 142.5(10) . .
C89 O30 Cd5 123.0(9) . .
C89 O30 Cd6 136.9(10) . .
Cd5 O30 Cd6 99.9(5) . .
C91 O31 Cd5 99.3(7) . .
C91 O31 Yb2 151.1(8) . .
Cd5 O31 Yb2 102.4(3) . .
C91 O32 Cd1 132.7(8) . 2
C91 O32 Cd5 87.1(7) . .
Cd1 O32 Cd5 132.8(4) 2 .
C93 O33 Cd6 101.4(15) . .
C93 O34 Cd6 84.0(15) . .
C95 O35 Cd6 91.3(10) . .
C95 O36 Cd6 91.3(10) 2 2
C95 O36 Cd1 127.1(11) 2 .
Cd6 O36 Cd1 141.4(6) 2 .
C95 O36 H36A 109.5 2 .
Cd6 O36 H36A 23.0 2 .
Cd1 O36 H36A 122.7 . .
O1 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C3 C2 O1 125.4(13) . .
C3 C2 C7 124.6(13) . .
O1 C2 C7 109.9(12) . .
C2 C3 C4 116.9(15) . .
C2 C3 H3A 121.5 . .
C4 C3 H3A 121.5 . .
C3 C4 C5 121.2(15) . .
C3 C4 H4A 119.4 . .
C5 C4 H4A 119.4 . .
C6 C5 C4 119.3(13) . .
C6 C5 H5A 120.4 . .
C4 C5 H5A 120.4 . .
C5 C6 C7 122.4(14) . .
C5 C6 C8 114.9(12) . .
C7 C6 C8 122.6(13) . .
O2 C7 C6 125.6(14) . .
O2 C7 C2 119.0(13) . .
C6 C7 C2 114.5(14) . .
N1 C8 C6 127.8(13) . .
N1 C8 H8A 116.1 . .
C6 C8 H8A 116.1 . .
N1 C9 C10 109.5(10) . .
N1 C9 H9A 109.8 . .
C10 C9 H9A 109.8 . .
N1 C9 H9B 109.8 . .
C10 C9 H9B 109.8 . .
H9A C9 H9B 108.2 . .
C9 C10 C11 112.7(11) . .
C9 C10 H10A 109.1 . .
C11 C10 H10A 109.1 . .
C9 C10 H10B 109.1 . .
C11 C10 H10B 109.1 . .
H10A C10 H10B 107.8 . .
C12 C11 C10 110.9(11) . .
C12 C11 H11A 109.5 . .
C10 C11 H11A 109.5 . .
C12 C11 H11B 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 108.1 . .
C11 C12 C11 113.1(15) . 6_565
C11 C12 H12B 109.0 . .
C11 C12 H12B 109.0 6_565 .
C11 C12 H12C 109.0 . .
C11 C12 H12C 109.0 6_565 .
H12B C12 H12C 107.8 . .
O3 C13 H13A 109.5 . .
O3 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
O3 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C15 C14 O3 124.0(14) . .
C15 C14 C19 120.9(14) . .
O3 C14 C19 114.9(13) . .
C14 C15 C16 124.7(18) . .
C14 C15 H15A 117.7 . .
C16 C15 H15A 117.7 . .
C15 C16 C17 113.8(19) . .
C15 C16 H16A 123.1 . .
C17 C16 H16A 123.1 . .
C16 C17 C18 122.0(17) . .
C16 C17 H17A 119.0 . .
C18 C17 H17A 119.0 . .
C20 C18 C19 129.5(13) . .
C20 C18 C17 114.1(14) . .
C19 C18 C17 116.0(15) . .
O4 C19 C18 118.8(13) . .
O4 C19 C14 119.6(13) . .
C18 C19 C14 121.4(13) . .
N2 C20 C18 122.9(13) . .
N2 C20 H20A 118.5 . .
C18 C20 H20A 118.5 . .
N2 C21 C22 110.7(10) . .
N2 C21 H21A 109.5 . .
C22 C21 H21A 109.5 . .
N2 C21 H21B 109.5 . .
C22 C21 H21B 109.5 . .
H21A C21 H21B 108.1 . .
C23 C22 C21 116.4(11) . .
C23 C22 H22A 108.2 . .
C21 C22 H22A 108.2 . .
C23 C22 H22B 108.2 . .
C21 C22 H22B 108.2 . .
H22A C22 H22B 107.3 . .
C24 C23 C22 113.8(11) . .
C24 C23 H23A 108.8 . .
C22 C23 H23A 108.8 . .
C24 C23 H23B 108.8 . .
C22 C23 H23B 108.8 . .
H23A C23 H23B 107.7 . .
C23 C24 C23 115.6(16) . 6_565
C23 C24 H24B 108.4 . .
C23 C24 H24B 108.4 6_565 .
C23 C24 H24C 108.4 . .
C23 C24 H24C 108.4 6_565 .
H24B C24 H24C 107.4 . .
O5 C25 H25A 109.5 . .
O5 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
O5 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O5 C26 C27 127.4(15) . .
O5 C26 C31 120.9(13) . .
C27 C26 C31 111.3(15) . .
C28 C27 C26 120.7(18) . .
C28 C27 H27A 119.7 . .
C26 C27 H27A 119.7 . .
C29 C28 C27 126(2) . .
C29 C28 H28A 117.0 . .
C27 C28 H28A 117.0 . .
C28 C29 C30 120.6(19) . .
C28 C29 H29A 119.7 . .
C30 C29 H29A 119.7 . .
C31 C30 C32 125.7(16) . .
C31 C30 C29 112.6(15) . .
C32 C30 C29 121.2(17) . .
C30 C31 C26 127.9(14) . .
C30 C31 O6 122.9(12) . .
C26 C31 O6 109.0(12) . .
N3 C32 C30 134.1(17) . .
N3 C32 H32A 113.0 . .
C30 C32 H32A 113.0 . .
C34 C33 N3 106.5(12) . .
C34 C33 H33A 110.4 . .
N3 C33 H33A 110.4 . .
C34 C33 H33B 110.4 . .
N3 C33 H33B 110.4 . .
H33A C33 H33B 108.6 . .
C33 C34 C35 111.6(14) . .
C33 C34 H34A 109.3 . .
C35 C34 H34A 109.3 . .
C33 C34 H34B 109.3 . .
C35 C34 H34B 109.3 . .
H34A C34 H34B 108.0 . .
C36 C35 C34 113.6(14) . .
C36 C35 H35A 108.8 . .
C34 C35 H35A 108.8 . .
C36 C35 H35B 108.8 . .
C34 C35 H35B 108.8 . .
H35A C35 H35B 107.7 . .
C35 C36 C35 117.3(19) . 6_565
C35 C36 H36C 108.0 . .
C35 C36 H36C 108.0 6_565 .
C35 C36 H36D 108.0 . .
C35 C36 H36D 108.0 6_565 .
H36C C36 H36D 107.2 . .
O7 C37 H37A 109.5 . .
O7 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
O7 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C96 C38 C39 123.7(15) . .
C96 C38 O7 113.4(12) . .
C39 C38 O7 122.9(13) . .
C40 C39 C38 118.3(16) . .
C40 C39 H39A 120.8 . .
C38 C39 H39A 120.8 . .
C39 C40 C41 124.0(16) . .
C39 C40 H40A 118.0 . .
C41 C40 H40A 118.0 . .
C40 C41 C42 116.9(15) . .
C40 C41 H41A 121.6 . .
C42 C41 H41A 121.6 . .
C96 C42 C41 119.8(11) . .
C96 C42 C43 123.1(11) . .
C41 C42 C43 116.8(12) . .
N4 C43 C42 127.6(13) . .
N4 C43 H43A 116.2 . .
C42 C43 H43A 116.2 . .
C45 C44 N4 107.3(11) . .
C45 C44 H44A 110.3 . .
N4 C44 H44A 110.3 . .
C45 C44 H44B 110.3 . .
N4 C44 H44B 110.3 . .
H44A C44 H44B 108.5 . .
C44 C45 C46 112.0(11) . .
C44 C45 H45A 109.2 . .
C46 C45 H45A 109.2 . .
C44 C45 H45B 109.2 . .
C46 C45 H45B 109.2 . .
H45A C45 H45B 107.9 . .
C47 C46 C45 110.9(12) . .
C47 C46 H46A 109.5 . .
C45 C46 H46A 109.5 . .
C47 C46 H46B 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 108.1 . .
C46 C47 C46 115.1(17) 6_565 .
C46 C47 H47B 108.5 6_565 .
C46 C47 H47B 108.5 . .
C46 C47 H47C 108.5 6_565 .
C46 C47 H47C 108.5 . .
H47B C47 H47C 107.5 . .
O9 C48 H48A 109.5 . .
O9 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
O9 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
O9 C49 C50 131(2) . .
O9 C49 C54 112.4(16) . .
C50 C49 C54 116.6(19) . .
C51 C50 C49 124(2) . .
C51 C50 H50A 118.0 . .
C49 C50 H50A 118.0 . .
C52 C51 C50 124(3) . .
C52 C51 H51A 118.2 . .
C50 C51 H51A 118.2 . .
C51 C52 C53 113(2) . .
C51 C52 H52A 123.5 . .
C53 C52 H52A 123.5 . .
C54 C53 C55 122.8(16) . .
C54 C53 C52 126.3(18) . .
C55 C53 C52 109.7(17) . .
C53 C54 O10 127.8(15) . .
C53 C54 C49 114.8(16) . .
O10 C54 C49 117.0(15) . .
N5 C55 C53 125.4(17) . .
N5 C55 H55A 117.3 . .
C53 C55 H55A 117.3 . .
N5 C56 C57 107.2(17) . .
N5 C56 H56A 110.3 . .
C57 C56 H56A 110.3 . .
N5 C56 H56B 110.3 . .
C57 C56 H56B 110.3 . .
H56A C56 H56B 108.5 . .
C58 C57 C56 92.9(14) . .
C58 C57 H57A 113.1 . .
C56 C57 H57A 113.1 . .
C58 C57 H57B 113.1 . .
C56 C57 H57B 113.1 . .
H57A C57 H57B 110.5 . .
C57 C58 C59 90.0(13) . .
C57 C58 H58B 113.6 . .
C59 C58 H58B 113.6 . .
C57 C58 H58A 113.6 . .
C59 C58 H58A 113.6 . .
H58B C58 H58A 110.9 . .
C58 C59 C58 109(3) 6_565 .
C58 C59 H59B 110.0 6_565 .
C58 C59 H59B 110.0 . .
C58 C59 H59C 110.0 6_565 .
C58 C59 H59C 110.0 . .
H59B C59 H59C 108.4 . .
O11 C60 H60A 109.5 . .
O11 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
O11 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C62 C61 O11 123.2(15) . .
C62 C61 C66 120.9(16) . .
O11 C61 C66 115.8(13) . .
C63 C62 C61 117.5(17) . .
C63 C62 H62A 121.2 . .
C61 C62 H62A 121.2 . .
C62 C63 C64 128.8(18) . .
C62 C63 H63A 115.6 . .
C64 C63 H63A 115.6 . .
C63 C64 C65 114.7(19) . .
C63 C64 H64A 122.7 . .
C65 C64 H64A 122.7 . .
C66 C65 C64 118.9(17) . .
C66 C65 C67 123.6(14) . .
C64 C65 C67 117.5(16) . .
O12 C66 C65 124.9(13) . .
O12 C66 C61 116.1(13) . .
C65 C66 C61 119.0(13) . .
N6 C67 C65 131.2(14) . .
N6 C67 H67A 114.4 . .
C65 C67 H67A 114.4 . .
N6 C68 C69 113.8(13) . .
N6 C68 H68A 108.8 . .
C69 C68 H68A 108.8 . .
N6 C68 H68B 108.8 . .
C69 C68 H68B 108.8 . .
H68A C68 H68B 107.7 . .
C70 C69 C68 117.0(15) . .
C70 C69 H69A 108.0 . .
C68 C69 H69A 108.0 . .
C70 C69 H69B 108.0 . .
C68 C69 H69B 108.0 . .
H69A C69 H69B 107.3 . .
C69 C70 C71 115.1(17) . .
C69 C70 H70A 108.5 . .
C71 C70 H70A 108.5 . .
C69 C70 H70B 108.5 . .
C71 C70 H70B 108.5 . .
H70A C70 H70B 107.5 . .
C70 C71 C70 106(2) 6_565 .
C70 C71 H71B 110.5 6_565 .
C70 C71 H71B 110.5 . .
C70 C71 H71C 110.5 6_565 .
C70 C71 H71C 110.5 . .
H71B C71 H71C 108.7 . .
C73 C72 H72A 109.5 . .
C73 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C73 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
O14 C73 O13 123.7(13) . .
O14 C73 C72 124.3(14) . .
O13 C73 C72 112.0(14) . .
C75 C74 H74A 109.5 . .
C75 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C75 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
O16 C75 O15 125.9(13) . .
O16 C75 C74 117.4(13) . .
O15 C75 C74 116.5(13) . .
C77 C76 H76A 109.5 . .
C77 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
C77 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
O20 C77 O19 118.7(11) . .
O20 C77 C76 120.7(12) . .
O19 C77 C76 120.3(10) . .
C79 C78 H78A 109.5 . .
C79 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C79 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
O17 C79 O18 119.2(13) . .
O17 C79 C78 124.7(14) . .
O18 C79 C78 116.0(11) . .
C81 C80 H80A 109.5 . .
C81 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C81 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
O22 C81 O21 116.6(13) . .
O22 C81 C80 127.1(16) . .
O21 C81 C80 115.4(15) . .
C83 C82 H82A 109.5 . .
C83 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
C83 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
O24 C83 O23 120.5(10) . .
O24 C83 C82 118.1(12) . .
O23 C83 C82 121.4(12) . .
O24 C83 Cd3 57.9(6) . .
O23 C83 Cd3 62.9(6) . .
C82 C83 Cd3 173.4(10) . .
C85 C84 H84A 109.5 . .
C85 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
C85 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
O26 C85 O25 118.6(14) . .
O26 C85 C84 123.3(16) . .
O25 C85 C84 118.1(13) . .
C87 C86 H86A 109.5 . .
C87 C86 H86B 109.5 . .
H86A C86 H86B 109.5 . .
C87 C86 H86C 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
O28 C87 O27 125.2(15) . .
O28 C87 C86 115.8(14) . .
O27 C87 C86 118.9(15) . .
C89 C88 H88A 109.5 . .
C89 C88 H88B 109.5 . .
H88A C88 H88B 109.5 . .
C89 C88 H88C 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
O29 C89 O30 123.3(13) . .
O29 C89 C88 121.8(16) . .
O30 C89 C88 114.9(15) . .
C91 C90 H90A 109.5 . .
C91 C90 H90B 109.5 . .
H90A C90 H90B 109.5 . .
C91 C90 H90C 109.5 . .
H90A C90 H90C 109.5 . .
H90B C90 H90C 109.5 . .
O32 C91 O31 121.9(11) . .
O32 C91 C90 117.9(12) . .
O31 C91 C90 120.2(12) . .
C93 C92 H92A 109.5 . .
C93 C92 H92B 109.5 . .
H92A C92 H92B 109.5 . .
C93 C92 H92C 109.5 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
O34 C93 O33 123(2) . .
O34 C93 C92 121(3) . .
O33 C93 C92 117(2) . .
C95 C94 H94A 109.5 . .
C95 C94 H94B 109.5 . .
H94A C94 H94B 109.5 . .
C95 C94 H94C 109.5 . .
H94A C94 H94C 109.5 . .
H94B C94 H94C 109.5 . .
O36 C95 O35 115.9(14) 2 .
O36 C95 C94 131.8(19) 2 .
O35 C95 C94 112.0(17) . .
O36 C95 Cd6 60.0(8) 2 .
O35 C95 Cd6 56.2(8) . .
C94 C95 Cd6 164.7(15) . .
O8 C96 C38 114.9(12) . .
O8 C96 C42 127.8(11) . .
C38 C96 C42 116.6(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 O16 2.322(8) .
Yb1 O2 2.326(9) .
Yb1 O4 2.331(11) .
Yb1 O14 2.341(11) .
Yb1 O19 2.361(9) .
Yb1 O17 2.389(8) .
Yb1 O1 2.584(9) .
Yb1 N2 2.586(11) .
Yb1 Cd2 3.6825(12) .
Yb1 Cd1 3.8453(13) .
Yb2 O8 2.252(10) .
Yb2 O26 2.305(9) .
Yb2 O28 2.311(10) .
Yb2 O10 2.341(9) .
Yb2 O29 2.346(10) .
Yb2 O31 2.384(9) .
Yb2 N5 2.576(15) .
Yb2 O7 2.578(9) .
Yb2 Cd5 3.6826(13) .
Yb2 Cd4 3.8325(12) .
Cd1 O2 2.227(8) .
Cd1 O13 2.268(10) .
Cd1 O15 2.280(10) .
Cd1 O32 2.356(9) 2
Cd1 N1 2.375(11) .
Cd1 O36 2.391(11) .
Cd2 O6 2.223(8) .
Cd2 N3 2.228(13) .
Cd2 O4 2.284(9) .
Cd2 O18 2.287(9) .
Cd2 O19 2.297(9) .
Cd2 O3 2.560(9) .
Cd3 O6 2.235(9) .
Cd3 O22 2.286(10) .
Cd3 O18 2.300(8) .
Cd3 O24 2.304(10) .
Cd3 O23 2.415(8) .
Cd3 O21 2.468(11) .
Cd3 O5 2.500(9) .
Cd3 C83 2.712(11) .
Cd4 O25 2.270(9) .
Cd4 O8 2.298(9) .
Cd4 O27 2.301(8) .
Cd4 N4 2.324(12) .
Cd4 O20 2.330(8) .
Cd4 O23 2.382(9) .
Cd5 O12 2.198(10) .
Cd5 O10 2.227(10) .
Cd5 O30 2.247(11) .
Cd5 N6 2.264(12) .
Cd5 O31 2.340(8) .
Cd5 O9 2.537(11) .
Cd5 O32 2.605(8) .
Cd6 O33 2.256(17) .
Cd6 O12 2.292(11) .
Cd6 O35 2.290(14) .
Cd6 O30 2.314(11) .
Cd6 O36 2.387(11) 2
Cd6 O11 2.505(12) .
Cd6 O34 2.643(19) .
Cd6 C95 2.756(18) .
N1 C8 1.272(18) .
N1 C9 1.495(18) .
N2 C20 1.254(18) .
N2 C21 1.469(17) .
N3 C32 1.314(19) .
N3 C33 1.490(17) .
N4 C43 1.276(16) .
N4 C44 1.474(17) .
N5 C55 1.31(2) .
N5 C56 1.54(2) .
N6 C67 1.256(18) .
N6 C68 1.396(19) .
O1 C1 1.372(17) .
O1 C2 1.413(15) .
O2 C7 1.346(18) .
O3 C14 1.380(17) .
O3 C13 1.479(18) .
O4 C19 1.342(16) .
O5 C26 1.330(18) .
O5 C25 1.406(13) .
O6 C31 1.485(17) .
O7 C38 1.427(18) .
O7 C37 1.466(17) .
O8 C96 1.366(15) .
O9 C49 1.29(2) .
O9 C48 1.54(2) .
O10 C54 1.363(17) .
O11 C60 1.37(2) .
O11 C61 1.39(2) .
O12 C66 1.318(16) .
O13 C73 1.342(17) .
O14 C73 1.188(16) .
O15 C75 1.265(16) .
O16 C75 1.256(16) .
O17 C79 1.228(15) .
O18 C79 1.320(17) .
O19 C77 1.322(15) .
O20 C77 1.227(14) .
O21 C81 1.325(19) .
O22 C81 1.223(17) .
O23 C83 1.280(15) .
O24 C83 1.278(15) .
O25 C85 1.311(18) .
O26 C85 1.255(16) .
O27 C87 1.297(16) .
O28 C87 1.240(17) .
O29 C89 1.210(18) .
O30 C89 1.278(18) .
O31 C91 1.248(15) .
O32 C91 1.234(15) .
O32 Cd1 2.356(9) 2
O33 C93 1.25(3) .
O34 C93 1.21(3) .
O35 C95 1.48(2) .
O36 C95 1.32(2) 2
O36 Cd6 2.387(11) 2
O36 H36A 0.8200 .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.35(2) .
C2 C7 1.42(2) .
C3 C4 1.38(2) .
C3 H3A 0.9300 .
C4 C5 1.42(2) .
C4 H4A 0.9300 .
C5 C6 1.332(18) .
C5 H5A 0.9300 .
C6 C7 1.411(19) .
C6 C8 1.450(19) .
C8 H8A 0.9300 .
C9 C10 1.51(2) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.535(19) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.526(16) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C11 1.526(16) 6_565
C12 H12B 0.9700 .
C12 H12C 0.9700 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 C15 1.37(2) .
C14 C19 1.41(2) .
C15 C16 1.40(3) .
C15 H15A 0.9300 .
C16 C17 1.49(3) .
C16 H16A 0.9300 .
C17 C18 1.49(2) .
C17 H17A 0.9300 .
C18 C20 1.39(2) .
C18 C19 1.40(2) .
C20 H20A 0.9300 .
C21 C22 1.525(19) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.501(18) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.489(16) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C23 1.489(16) 6_565
C24 H24B 0.9700 .
C24 H24C 0.9700 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 C27 1.36(2) .
C26 C31 1.48(2) .
C27 C28 1.35(2) .
C27 H27A 0.9300 .
C28 C29 1.30(2) .
C28 H28A 0.9300 .
C29 C30 1.40(2) .
C29 H29A 0.9300 .
C30 C31 1.36(2) .
C30 C32 1.38(2) .
C32 H32A 0.9300 .
C33 C34 1.45(2) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.58(2) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.49(2) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C35 1.49(2) 6_565
C36 H36C 0.9700 .
C36 H36D 0.9700 .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 C96 1.375(18) .
C38 C39 1.40(2) .
C39 C40 1.29(2) .
C39 H39A 0.9300 .
C40 C41 1.40(2) .
C40 H40A 0.9300 .
C41 C42 1.446(19) .
C41 H41A 0.9300 .
C42 C96 1.394(17) .
C42 C43 1.470(9) .
C43 H43A 0.9300 .
C44 C45 1.466(19) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 C46 1.57(2) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 C47 1.535(17) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 C46 1.535(17) 6_565
C47 H47B 0.9700 .
C47 H47C 0.9700 .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 C50 1.41(3) .
C49 C54 1.44(2) .
C50 C51 1.34(3) .
C50 H50A 0.9300 .
C51 C52 1.28(3) .
C51 H51A 0.9300 .
C52 C53 1.50(3) .
C52 H52A 0.9300 .
C53 C54 1.34(2) .
C53 C55 1.44(3) .
C55 H55A 0.9300 .
C56 C57 1.551(10) .
C56 H56A 0.9700 .
C56 H56B 0.9700 .
C57 C58 1.538(10) .
C57 H57A 0.9700 .
C57 H57B 0.9700 .
C58 C59 1.559(10) .
C58 H58B 0.9700 .
C58 H58A 0.9700 .
C59 C58 1.559(10) 6_565
C59 H59B 0.9700 .
C59 H59C 0.9700 .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
C61 C62 1.34(2) .
C61 C66 1.47(2) .
C62 C63 1.31(2) .
C62 H62A 0.9300 .
C63 C64 1.38(2) .
C63 H63A 0.9300 .
C64 C65 1.45(2) .
C64 H64A 0.9300 .
C65 C66 1.39(2) .
C65 C67 1.46(2) .
C67 H67A 0.9300 .
C68 C69 1.538(9) .
C68 H68A 0.9700 .
C68 H68B 0.9700 .
C69 C70 1.48(2) .
C69 H69A 0.9700 .
C69 H69B 0.9700 .
C70 C71 1.541(7) .
C70 H70A 0.9700 .
C70 H70B 0.9700 .
C71 C70 1.541(7) 6_565
C71 H71B 0.9700 .
C71 H71C 0.9700 .
C72 C73 1.44(2) .
C72 H72A 0.9600 .
C72 H72B 0.9600 .
C72 H72C 0.9600 .
C74 C75 1.526(19) .
C74 H74A 0.9600 .
C74 H74B 0.9600 .
C74 H74C 0.9600 .
C76 C77 1.527(9) .
C76 H76A 0.9600 .
C76 H76B 0.9600 .
C76 H76C 0.9600 .
C78 C79 1.512(19) .
C78 H78A 0.9600 .
C78 H78B 0.9600 .
C78 H78C 0.9600 .
C80 C81 1.435(9) .
C80 H80A 0.9600 .
C80 H80B 0.9600 .
C80 H80C 0.9600 .
C82 C83 1.441(9) .
C82 H82A 0.9600 .
C82 H82B 0.9600 .
C82 H82C 0.9600 .
C84 C85 1.46(2) .
C84 H84A 0.9600 .
C84 H84B 0.9600 .
C84 H84C 0.9600 .
C86 C87 1.47(2) .
C86 H86A 0.9600 .
C86 H86B 0.9600 .
C86 H86C 0.9600 .
C88 C89 1.532(9) .
C88 H88A 0.9600 .
C88 H88B 0.9600 .
C88 H88C 0.9600 .
C90 C91 1.529(17) .
C90 H90A 0.9600 .
C90 H90B 0.9600 .
C90 H90C 0.9600 .
C92 C93 1.539(10) .
C92 H92A 0.9600 .
C92 H92B 0.9600 .
C92 H92C 0.9600 .
C94 C95 1.532(10) .
C94 H94A 0.9600 .
C94 H94B 0.9600 .
C94 H94C 0.9600 .
C95 O36 1.32(2) 2
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.002 0.000 -0.002 8461 3162 ' '
2 -0.016 0.500 0.486 8461 3162 ' '
3 0.000 0.500 0.000 750 199 ' '
4 0.500 0.000 1.000 750 199 ' '
