# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cluster-1
_database_code_depnum_ccdc_archive 'CCDC 1860701'
_audit_update_record             
;
2018-08-07 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        Cluster-1
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H79 N5 O29 Yb2 Zn2'
_chemical_formula_weight         1979.24

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'
Zn Zn 0.2839 1.4301 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.3662(7)
_cell_length_b                   20.5801(10)
_cell_length_c                   22.5688(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.653(2)
_cell_angle_gamma                90.00
_cell_volume                     8409.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    190(1)
_cell_measurement_reflns_used    8900
_cell_measurement_theta_min      1.3299
_cell_measurement_theta_max      27.6520

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3960
_exptl_absorpt_coefficient_mu    2.847
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7361
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
'DENZO and Scalepack (Otwinoski and Minor, 1997)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      190(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 13.6612
_diffrn_reflns_number            18417
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0933
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         25.00
_reflns_number_total             14251
_reflns_number_gt                10459
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_reduction        
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_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.
;
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  ?



_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 Restraints: ISOR was applied to all non-hydrogen atoms to allow their Uij 
 components approximate to isotropic behavior.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14251
_refine_ls_number_parameters     1009
_refine_ls_number_restraints     681
_refine_ls_R_factor_all          0.1453
_refine_ls_R_factor_gt           0.0984
_refine_ls_wR_factor_ref         0.2301
_refine_ls_wR_factor_gt          0.2176
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 1.16883(4) 0.45959(5) 0.82127(3) 0.0462(3) Uani 1 1 d U . .
Yb2 Yb 0.33627(4) 0.37646(4) 0.20613(3) 0.0400(3) Uani 1 1 d U . .
Zn1 Zn 1.00967(9) 0.46314(9) 0.71933(7) 0.0307(4) Uani 1 1 d U . .
Zn2 Zn 0.49891(8) 0.40416(9) 0.30082(7) 0.0288(4) Uani 1 1 d U . .
N1 N 0.9397(6) 0.3876(5) 0.6880(4) 0.021(2) Uani 1 1 d U . .
N2 N 0.5197(6) 0.4806(6) 0.3621(5) 0.025(2) Uani 1 1 d U . .
N3 N 0.9885(6) 0.5239(6) 0.6432(5) 0.028(2) Uani 1 1 d U . .
N4 N 0.5761(5) 0.3409(5) 0.3450(4) 0.016(2) Uani 1 1 d U . .
O1 O 1.2082(5) 0.3407(5) 0.8017(4) 0.026(2) Uani 1 1 d U . .
O2 O 1.0850(5) 0.3983(5) 0.7583(4) 0.027(2) Uani 1 1 d U . .
O3 O 0.6435(5) 0.4457(5) 0.6026(4) 0.029(2) Uani 1 1 d U . .
O4 O 0.4000(5) 0.4510(4) 0.2713(4) 0.0191(17) Uani 1 1 d U . .
O5 O 0.3038(5) 0.4908(5) 0.1836(4) 0.028(2) Uani 1 1 d U . .
O6 O 1.1922(5) 0.5779(6) 0.8239(4) 0.036(2) Uani 1 1 d U . .
O7 O 1.1067(5) 0.5173(5) 0.7414(4) 0.0237(19) Uani 1 1 d U . .
O8 O 0.8654(5) 0.4283(6) 0.4182(4) 0.033(2) Uani 1 1 d U . .
O9 O 0.4278(5) 0.3316(4) 0.2771(3) 0.0214(18) Uani 1 1 d U . .
O10 O 0.3088(5) 0.2631(5) 0.2477(4) 0.029(2) Uani 1 1 d U . .
O11 O 1.2532(6) 0.4570(5) 0.7503(5) 0.035(2) Uani 1 1 d U . .
O12 O 1.2985(6) 0.4552(6) 0.8444(5) 0.044(3) Uani 1 1 d U . .
O13 O 1.1967(6) 0.4838(7) 0.9277(5) 0.045(3) Uani 1 1 d U . .
O14 O 1.1511(6) 0.3876(6) 0.8990(4) 0.036(2) Uani 1 1 d U . .
O15 O 1.0627(6) 0.4982(6) 0.8529(4) 0.036(2) Uani 1 1 d U . .
O16 O 0.9615(5) 0.5057(5) 0.7826(4) 0.0226(19) Uani 1 1 d U . .
O17 O 0.5393(5) 0.4305(5) 0.2282(4) 0.0233(19) Uani 1 1 d U . .
O18 O 0.4373(5) 0.4058(4) 0.1632(4) 0.0220(18) Uani 1 1 d U . .
O19 O 0.3469(5) 0.2926(5) 0.1347(4) 0.032(2) Uani 1 1 d U . .
O20 O 0.2939(5) 0.3822(5) 0.1012(4) 0.033(2) Uani 1 1 d U . .
O21 O 0.2072(6) 0.3673(6) 0.1943(5) 0.037(2) Uani 1 1 d U . .
O22 O 0.2614(5) 0.3875(5) 0.2852(4) 0.031(2) Uani 1 1 d U . .
C1 C 1.2648(8) 0.3050(8) 0.8397(6) 0.033(3) Uani 1 1 d U . .
H1A H 1.2730 0.2644 0.8210 0.050 Uiso 1 1 calc R . .
H1B H 1.2495 0.2968 0.8777 0.050 Uiso 1 1 calc R . .
H1C H 1.3097 0.3299 0.8460 0.050 Uiso 1 1 calc R . .
C2 C 1.1575(7) 0.3064(8) 0.7642(6) 0.030(3) Uani 1 1 d U . .
C3 C 1.1707(7) 0.2424(8) 0.7454(6) 0.031(3) Uani 1 1 d U . .
H3A H 1.2162 0.2226 0.7585 0.037 Uiso 1 1 calc R . .
C4 C 1.1165(8) 0.2097(8) 0.7081(6) 0.034(3) Uani 1 1 d U . .
H4A H 1.1261 0.1678 0.6960 0.041 Uiso 1 1 calc R . .
C5 C 1.0473(7) 0.2370(7) 0.6876(6) 0.029(3) Uani 1 1 d U . .
H5A H 1.0106 0.2134 0.6634 0.035 Uiso 1 1 calc R . .
C6 C 1.0344(7) 0.3023(7) 0.7047(5) 0.026(3) Uani 1 1 d U . .
C7 C 1.0924(7) 0.3371(6) 0.7424(5) 0.020(2) Uani 1 1 d U . .
C8 C 0.9604(7) 0.3289(6) 0.6833(5) 0.019(2) Uani 1 1 d U . .
H8A H 0.9250 0.3000 0.6643 0.023 Uiso 1 1 calc R . .
C9 C 0.8631(7) 0.4015(7) 0.6641(5) 0.026(3) Uani 1 1 d U . .
C10 C 0.8263(7) 0.3709(6) 0.6132(5) 0.021(3) Uani 1 1 d U . .
H10A H 0.8511 0.3409 0.5930 0.025 Uiso 1 1 calc R . .
C11 C 0.7535(7) 0.3848(7) 0.5922(6) 0.025(3) Uani 1 1 d U . .
H11A H 0.7282 0.3629 0.5590 0.030 Uiso 1 1 calc R . .
C12 C 0.7169(8) 0.4329(7) 0.6217(6) 0.028(3) Uani 1 1 d U . .
C13 C 0.7529(8) 0.4621(7) 0.6719(6) 0.026(3) Uani 1 1 d U . .
H13A H 0.7284 0.4922 0.6923 0.031 Uiso 1 1 calc R . .
C14 C 0.8263(7) 0.4472(7) 0.6929(5) 0.022(3) Uani 1 1 d U . .
H14A H 0.8512 0.4682 0.7268 0.027 Uiso 1 1 calc R . .
C15 C 0.6177(7) 0.4539(7) 0.5407(5) 0.023(3) Uani 1 1 d U . .
C16 C 0.5588(7) 0.4162(7) 0.5161(5) 0.028(3) Uani 1 1 d U . .
H16A H 0.5397 0.3846 0.5387 0.034 Uiso 1 1 calc R . .
C17 C 0.5281(7) 0.4271(7) 0.4557(5) 0.027(3) Uani 1 1 d U . .
H17A H 0.4869 0.4034 0.4382 0.032 Uiso 1 1 calc R . .
C18 C 0.5576(7) 0.4714(7) 0.4228(5) 0.023(3) Uani 1 1 d U . .
C19 C 0.6188(7) 0.5063(7) 0.4470(6) 0.026(3) Uani 1 1 d U . .
H19A H 0.6398 0.5352 0.4231 0.032 Uiso 1 1 calc R . .
C20 C 0.6496(7) 0.4987(8) 0.5071(6) 0.029(3) Uani 1 1 d U . .
H20A H 0.6904 0.5230 0.5243 0.035 Uiso 1 1 calc R . .
C21 C 0.5043(7) 0.5388(7) 0.3433(5) 0.022(3) Uani 1 1 d U . .
H21A H 0.5262 0.5722 0.3678 0.027 Uiso 1 1 calc R . .
C22 C 0.4559(7) 0.5586(6) 0.2873(5) 0.020(2) Uani 1 1 d U . .
C23 C 0.4566(8) 0.6235(7) 0.2697(6) 0.030(3) Uani 1 1 d U . .
H23A H 0.4893 0.6528 0.2914 0.036 Uiso 1 1 calc R . .
C24 C 0.4076(7) 0.6441(8) 0.2188(6) 0.029(3) Uani 1 1 d U . .
H24A H 0.4096 0.6865 0.2049 0.035 Uiso 1 1 calc R . .
C25 C 0.3553(8) 0.6000(7) 0.1888(6) 0.028(3) Uani 1 1 d U . .
H25A H 0.3214 0.6142 0.1560 0.033 Uiso 1 1 calc R . .
C26 C 0.3535(7) 0.5385(7) 0.2064(6) 0.028(3) Uani 1 1 d U . .
C27 C 0.4036(7) 0.5151(6) 0.2570(5) 0.022(2) Uani 1 1 d U . .
C28 C 0.2439(9) 0.5103(8) 0.1378(6) 0.036(3) Uani 1 1 d U . .
H28A H 0.2446 0.5566 0.1332 0.054 Uiso 1 1 calc R . .
H28B H 0.1979 0.4973 0.1492 0.054 Uiso 1 1 calc R . .
H28C H 0.2491 0.4899 0.1005 0.054 Uiso 1 1 calc R . .
C29 C 1.2433(9) 0.6091(10) 0.8692(8) 0.048(4) Uani 1 1 d U . .
H29A H 1.2700 0.6417 0.8512 0.072 Uiso 1 1 calc R . .
H29B H 1.2774 0.5776 0.8892 0.072 Uiso 1 1 calc R . .
H29C H 1.2172 0.6291 0.8979 0.072 Uiso 1 1 calc R . .
C30 C 1.1458(8) 0.6167(7) 0.7838(6) 0.028(3) Uani 1 1 d U . .
C31 C 1.1416(9) 0.6830(9) 0.7883(6) 0.039(3) Uani 1 1 d U . .
H31A H 1.1716 0.7053 0.8190 0.047 Uiso 1 1 calc R . .
C32 C 1.0907(9) 0.7162(8) 0.7454(7) 0.038(3) Uani 1 1 d U . .
H32A H 1.0871 0.7611 0.7479 0.045 Uiso 1 1 calc R . .
C33 C 1.0476(8) 0.6848(8) 0.7012(7) 0.036(3) Uani 1 1 d U . .
H33A H 1.0163 0.7084 0.6723 0.043 Uiso 1 1 calc R . .
C34 C 1.0486(7) 0.6148(6) 0.6975(6) 0.023(3) Uani 1 1 d U . .
C35 C 1.0995(7) 0.5817(7) 0.7409(6) 0.030(3) Uani 1 1 d U . .
C36 C 1.0053(7) 0.5848(7) 0.6479(6) 0.027(3) Uani 1 1 d U . .
H36A H 0.9871 0.6112 0.6154 0.032 Uiso 1 1 calc R . .
C37 C 0.9505(7) 0.4980(7) 0.5883(5) 0.027(3) Uani 1 1 d U . .
C38 C 0.8863(7) 0.5231(6) 0.5581(6) 0.024(3) Uani 1 1 d U . .
H38A H 0.8632 0.5563 0.5758 0.029 Uiso 1 1 calc R . .
C39 C 0.8535(7) 0.5003(7) 0.5008(6) 0.026(3) Uani 1 1 d U . .
H39A H 0.8103 0.5186 0.4801 0.031 Uiso 1 1 calc R . .
C40 C 0.8887(7) 0.4496(7) 0.4768(6) 0.027(3) Uani 1 1 d U . .
C41 C 0.9525(8) 0.4193(8) 0.5067(5) 0.031(3) Uani 1 1 d U . .
H41A H 0.9743 0.3845 0.4902 0.037 Uiso 1 1 calc R . .
C42 C 0.9828(7) 0.4459(7) 0.5656(5) 0.027(3) Uani 1 1 d U . .
H42A H 1.0246 0.4272 0.5880 0.033 Uiso 1 1 calc R . .
C43 C 0.7931(8) 0.4065(8) 0.4016(6) 0.032(3) Uani 1 1 d U . .
C44 C 0.7613(7) 0.3659(7) 0.4400(5) 0.025(3) Uani 1 1 d U . .
H44A H 0.7878 0.3530 0.4769 0.030 Uiso 1 1 calc R . .
C45 C 0.6890(7) 0.3453(7) 0.4213(6) 0.025(3) Uani 1 1 d U . .
H45A H 0.6672 0.3198 0.4475 0.030 Uiso 1 1 calc R . .
C46 C 0.6482(7) 0.3604(7) 0.3665(5) 0.023(3) Uani 1 1 d U . .
C47 C 0.6816(7) 0.4053(7) 0.3293(5) 0.026(3) Uani 1 1 d U . .
H47A H 0.6550 0.4201 0.2931 0.032 Uiso 1 1 calc R . .
C48 C 0.7532(7) 0.4260(7) 0.3483(5) 0.026(3) Uani 1 1 d U . .
H48A H 0.7747 0.4541 0.3239 0.031 Uiso 1 1 calc R . .
C49 C 0.5619(7) 0.2811(6) 0.3560(5) 0.021(3) Uani 1 1 d U . .
H49A H 0.6007 0.2568 0.3767 0.025 Uiso 1 1 calc R . .
C50 C 0.4894(7) 0.2464(6) 0.3387(5) 0.021(3) Uani 1 1 d U . .
C51 C 0.4858(8) 0.1833(7) 0.3615(6) 0.029(3) Uani 1 1 d U . .
H51A H 0.5267 0.1655 0.3859 0.035 Uiso 1 1 calc R . .
C52 C 0.4218(8) 0.1477(8) 0.3478(6) 0.031(3) Uani 1 1 d U . .
H52A H 0.4197 0.1067 0.3647 0.037 Uiso 1 1 calc R . .
C53 C 0.3612(8) 0.1707(8) 0.3100(6) 0.035(3) Uani 1 1 d U . .
H53A H 0.3191 0.1452 0.3000 0.043 Uiso 1 1 calc R . .
C54 C 0.3642(7) 0.2346(6) 0.2864(5) 0.023(3) Uani 1 1 d U . .
C55 C 0.4288(7) 0.2729(7) 0.3003(5) 0.023(3) Uani 1 1 d U . .
C56 C 0.2453(8) 0.2223(8) 0.2255(6) 0.033(3) Uani 1 1 d U . .
H56A H 0.2373 0.1923 0.2563 0.050 Uiso 1 1 calc R . .
H56B H 0.2544 0.1987 0.1908 0.050 Uiso 1 1 calc R . .
H56C H 0.2023 0.2491 0.2147 0.050 Uiso 1 1 calc R . .
C57 C 1.3789(8) 0.4275(9) 0.7774(7) 0.042(4) Uani 1 1 d U . .
H57A H 1.3975 0.4604 0.7538 0.063 Uiso 1 1 calc R . .
H57B H 1.3734 0.3874 0.7553 0.063 Uiso 1 1 calc R . .
H57C H 1.4130 0.4213 0.8142 0.063 Uiso 1 1 calc R . .
C58 C 1.3068(9) 0.4478(8) 0.7913(7) 0.037(3) Uani 1 1 d U . .
C59 C 1.1466(10) 0.4240(9) 0.9989(7) 0.047(4) Uani 1 1 d U . .
H59A H 1.1904 0.4213 1.0287 0.070 Uiso 1 1 calc R . .
H59B H 1.1189 0.3844 0.9989 0.070 Uiso 1 1 calc R . .
H59C H 1.1170 0.4599 1.0079 0.070 Uiso 1 1 calc R . .
C60 C 1.1670(8) 0.4335(8) 0.9403(6) 0.035(3) Uani 1 1 d U . .
C61 C 0.9572(9) 0.5472(9) 0.8790(6) 0.041(4) Uani 1 1 d U . .
H61A H 0.9899 0.5515 0.9167 0.061 Uiso 1 1 calc R . .
H61B H 0.9150 0.5218 0.8846 0.061 Uiso 1 1 calc R . .
H61C H 0.9412 0.5894 0.8641 0.061 Uiso 1 1 calc R . .
C62 C 0.9968(8) 0.5140(8) 0.8346(6) 0.032(3) Uani 1 1 d U . .
C63 C 0.5408(9) 0.4407(9) 0.1222(6) 0.038(3) Uani 1 1 d U . .
H63A H 0.5062 0.4373 0.0854 0.057 Uiso 1 1 calc R . .
H63B H 0.5812 0.4114 0.1210 0.057 Uiso 1 1 calc R . .
H63C H 0.5591 0.4844 0.1269 0.057 Uiso 1 1 calc R . .
C64 C 0.5018(7) 0.4228(7) 0.1759(6) 0.028(3) Uani 1 1 d U . .
C65 C 0.3050(10) 0.2988(9) 0.0295(6) 0.043(4) Uani 1 1 d U . .
H65A H 0.3254 0.2558 0.0295 0.064 Uiso 1 1 calc R . .
H65B H 0.3295 0.3268 0.0051 0.064 Uiso 1 1 calc R . .
H65C H 0.2532 0.2973 0.0136 0.064 Uiso 1 1 calc R . .
C66 C 0.3161(8) 0.3245(7) 0.0934(6) 0.029(3) Uani 1 1 d U . .
C67 C 0.1317(9) 0.3617(9) 0.2740(7) 0.044(4) Uani 1 1 d U . .
H67A H 0.1100 0.4025 0.2819 0.065 Uiso 1 1 calc R . .
H67B H 0.1422 0.3370 0.3105 0.065 Uiso 1 1 calc R . .
H67C H 0.0979 0.3379 0.2448 0.065 Uiso 1 1 calc R . .
C68 C 0.2025(8) 0.3736(8) 0.2500(7) 0.035(3) Uani 1 1 d U . .
O2W O 0.2650(7) 0.3697(7) 0.4044(6) 0.059(3) Uani 1 1 d DU . .
H2W1 H 0.2353 0.3522 0.4227 0.089 Uiso 1 1 calc R . .
O23 O 0.6383(10) 0.6601(9) 0.3634(8) 0.081(5) Uani 1 1 d U . .
N5 N 0.7640(10) 0.6604(9) 0.3977(7) 0.061(4) Uani 1 1 d U . .
C2W C 1.1054(12) 0.2630(14) 1.0711(10) 0.085(7) Uani 1 1 d DU . .
H2WB H 1.1253 0.3060 1.0808 0.102 Uiso 1 1 calc R . .
H2WA H 1.1309 0.2329 1.1007 0.102 Uiso 1 1 calc R . .
C1W C 1.0225(12) 0.2628(13) 1.0749(11) 0.080(7) Uani 1 1 d DU . .
H1WE H 1.0027 0.2201 1.0658 0.096 Uiso 1 1 calc R . .
H1WF H 0.9973 0.2933 1.0465 0.096 Uiso 1 1 calc R . .
H1WA H 1.0159 0.2749 1.1147 0.120 Uiso 1 1 calc R . .
C71 C 0.6990(16) 0.6416(15) 0.3610(12) 0.088(8) Uani 1 1 d U . .
H71A H 0.7036 0.6112 0.3313 0.106 Uiso 1 1 calc R . .
C3W C 0.3359(9) 0.3386(12) 0.4199(9) 0.072(6) Uani 1 1 d DU . .
H3W1 H 0.3673 0.3519 0.3922 0.108 Uiso 1 1 calc R . .
H3W2 H 0.3296 0.2923 0.4179 0.108 Uiso 1 1 calc R . .
H3W3 H 0.3579 0.3509 0.4599 0.108 Uiso 1 1 calc R . .
C70 C 0.8290(15) 0.6348(14) 0.3904(11) 0.084(7) Uani 1 1 d U . .
H70A H 0.8216 0.6051 0.3572 0.126 Uiso 1 1 calc R . .
H70B H 0.8503 0.6121 0.4263 0.126 Uiso 1 1 calc R . .
H70C H 0.8617 0.6690 0.3826 0.126 Uiso 1 1 calc R . .
C69 C 0.756(2) 0.699(2) 0.4472(16) 0.134(13) Uani 1 1 d U . .
H69A H 0.8033 0.7106 0.4686 0.201 Uiso 1 1 calc R . .
H69B H 0.7294 0.6743 0.4734 0.201 Uiso 1 1 calc R . .
H69C H 0.7281 0.7370 0.4338 0.201 Uiso 1 1 calc R . .
O1W O 1.1189(17) 0.2447(15) 1.0123(11) 0.162(11) Uani 1 1 d DU . .
H1WC H 1.0824 0.2531 0.9872 0.244 Uiso 1 1 calc R . .
O4W O 1.0564(14) 0.3015(13) 0.4661(11) 0.131(8) Uani 1 1 d U . .
O6W O 0.1668(16) 0.2545(15) 0.4040(12) 0.148(10) Uani 1 1 d U . .
O5W O 0.3721(16) 0.4781(14) 0.0015(12) 0.140(9) Uani 1 1 d U . .
O3W O 1.128(2) 0.605(2) 1.0065(19) 0.226(18) Uani 1 1 d U . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 O2 2.291(9) . ?
Yb1 O7 2.297(9) . ?
Yb1 O15 2.325(10) . ?
Yb1 O12 2.353(11) . ?
Yb1 O14 2.360(11) . ?
Yb1 O11 2.409(10) . ?
Yb1 O13 2.422(11) . ?
Yb1 O6 2.472(12) . ?
Yb1 O1 2.610(10) . ?
Yb1 C58 2.741(16) . ?
Yb1 C60 2.746(14) . ?
Yb1 Zn1 3.4042(17) . ?
Yb2 O4 2.304(9) . ?
Yb2 O9 2.311(8) . ?
Yb2 O18 2.312(8) . ?
Yb2 O21 2.348(10) . ?
Yb2 O20 2.369(10) . ?
Yb2 O19 2.392(10) . ?
Yb2 O22 2.439(9) . ?
Yb2 O5 2.460(10) . ?
Yb2 O10 2.595(10) . ?
Yb2 C66 2.727(13) . ?
Yb2 C68 2.799(15) . ?
Yb2 Zn2 3.4168(17) . ?
Zn1 O16 2.002(8) . ?
Zn1 O2 2.015(9) . ?
Zn1 N1 2.065(11) . ?
Zn1 O7 2.090(9) . ?
Zn1 N3 2.107(11) . ?
Zn2 O17 1.985(8) . ?
Zn2 O9 1.998(9) . ?
Zn2 N4 2.056(9) . ?
Zn2 O4 2.066(9) . ?
Zn2 N2 2.086(12) . ?
N1 C8 1.276(17) . ?
N1 C9 1.449(16) . ?
N2 C21 1.287(18) . ?
N2 C18 1.441(16) . ?
N3 C36 1.290(19) . ?
N3 C37 1.421(17) . ?
N4 C49 1.291(16) . ?
N4 C46 1.390(16) . ?
O1 C2 1.349(17) . ?
O1 C1 1.434(17) . ?
O2 C7 1.323(16) . ?
O3 C12 1.369(16) . ?
O3 C15 1.407(15) . ?
O4 C27 1.362(16) . ?
O5 C26 1.380(17) . ?
O5 C28 1.434(17) . ?
O6 C30 1.388(18) . ?
O6 C29 1.420(19) . ?
O7 C35 1.330(18) . ?
O8 C40 1.391(16) . ?
O8 C43 1.392(17) . ?
O9 C55 1.316(16) . ?
O10 C54 1.358(16) . ?
O10 C56 1.456(17) . ?
O11 C58 1.25(2) . ?
O12 C58 1.24(2) . ?
O13 C60 1.23(2) . ?
O14 C60 1.325(18) . ?
O15 C62 1.254(17) . ?
O16 C62 1.254(17) . ?
O17 C64 1.273(16) . ?
O18 C64 1.222(16) . ?
O19 C66 1.202(17) . ?
O20 C66 1.278(17) . ?
O21 C68 1.281(19) . ?
O22 C68 1.263(18) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C7 1.369(19) . ?
C2 C3 1.42(2) . ?
C3 C4 1.37(2) . ?
C3 H3A 0.9300 . ?
C4 C5 1.40(2) . ?
C4 H4A 0.9300 . ?
C5 C6 1.43(2) . ?
C5 H5A 0.9300 . ?
C6 C7 1.437(18) . ?
C6 C8 1.471(18) . ?
C8 H8A 0.9300 . ?
C9 C14 1.38(2) . ?
C9 C10 1.382(18) . ?
C10 C11 1.372(18) . ?
C10 H10A 0.9300 . ?
C11 C12 1.424(19) . ?
C11 H11A 0.9300 . ?
C12 C13 1.35(2) . ?
C13 C14 1.387(19) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C16 1.37(2) . ?
C15 C20 1.386(19) . ?
C16 C17 1.404(18) . ?
C16 H16A 0.9300 . ?
C17 C18 1.347(19) . ?
C17 H17A 0.9300 . ?
C18 C19 1.367(19) . ?
C19 C20 1.388(19) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 C22 1.476(17) . ?
C21 H21A 0.9300 . ?
C22 C23 1.395(19) . ?
C22 C27 1.403(19) . ?
C23 C24 1.40(2) . ?
C23 H23A 0.9300 . ?
C24 C25 1.41(2) . ?
C24 H24A 0.9300 . ?
C25 C26 1.33(2) . ?
C25 H25A 0.9300 . ?
C26 C27 1.426(19) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.37(2) . ?
C30 C35 1.381(19) . ?
C31 C32 1.41(2) . ?
C31 H31A 0.9300 . ?
C32 C33 1.33(2) . ?
C32 H32A 0.9300 . ?
C33 C34 1.44(2) . ?
C33 H33A 0.9300 . ?
C34 C36 1.40(2) . ?
C34 C35 1.41(2) . ?
C36 H36A 0.9300 . ?
C37 C38 1.361(19) . ?
C37 C42 1.36(2) . ?
C38 C39 1.411(19) . ?
C38 H38A 0.9300 . ?
C39 C40 1.38(2) . ?
C39 H39A 0.9300 . ?
C40 C41 1.40(2) . ?
C41 C42 1.458(18) . ?
C41 H41A 0.9300 . ?
C42 H42A 0.9300 . ?
C43 C48 1.360(19) . ?
C43 C44 1.40(2) . ?
C44 C45 1.390(19) . ?
C44 H44A 0.9300 . ?
C45 C46 1.371(18) . ?
C45 H45A 0.9300 . ?
C46 C47 1.451(18) . ?
C47 C48 1.380(19) . ?
C47 H47A 0.9300 . ?
C48 H48A 0.9300 . ?
C49 C50 1.503(17) . ?
C49 H49A 0.9300 . ?
C50 C55 1.401(18) . ?
C50 C51 1.402(19) . ?
C51 C52 1.37(2) . ?
C51 H51A 0.9300 . ?
C52 C53 1.37(2) . ?
C52 H52A 0.9300 . ?
C53 C54 1.42(2) . ?
C53 H53A 0.9300 . ?
C54 C55 1.415(18) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C58 1.47(2) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C59 C60 1.45(2) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C61 C62 1.498(19) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C63 C64 1.553(18) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C65 C66 1.517(18) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C67 C68 1.51(2) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
O2W C3W 1.440(10) . ?
O2W H2W1 0.8200 . ?
O23 C71 1.19(3) . ?
N5 C70 1.34(3) . ?
N5 C71 1.39(3) . ?
N5 C69 1.40(4) . ?
C2W O1W 1.442(10) . ?
C2W C1W 1.539(10) . ?
C2W H2WB 0.9700 . ?
C2W H2WA 0.9700 . ?
C1W H1WE 0.9600 . ?
C1W H1WF 0.9600 . ?
C1W H1WA 0.9600 . ?
C71 H71A 0.9300 . ?
C3W H3W1 0.9600 . ?
C3W H3W2 0.9600 . ?
C3W H3W3 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
O1W H1WC 0.8200 . ?

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
O2 Yb1 O7 66.7(3) . . ?
O2 Yb1 O15 82.4(3) . . ?
O7 Yb1 O15 74.4(3) . . ?
O2 Yb1 O12 131.8(4) . . ?
O7 Yb1 O12 123.0(4) . . ?
O15 Yb1 O12 144.6(4) . . ?
O2 Yb1 O14 87.3(3) . . ?
O7 Yb1 O14 142.7(3) . . ?
O15 Yb1 O14 76.1(4) . . ?
O12 Yb1 O14 94.1(4) . . ?
O2 Yb1 O11 90.9(3) . . ?
O7 Yb1 O11 77.3(3) . . ?
O15 Yb1 O11 151.3(4) . . ?
O12 Yb1 O11 53.6(4) . . ?
O14 Yb1 O11 131.7(4) . . ?
O2 Yb1 O13 137.5(4) . . ?
O7 Yb1 O13 131.8(4) . . ?
O15 Yb1 O13 71.0(3) . . ?
O12 Yb1 O13 75.5(4) . . ?
O14 Yb1 O13 54.9(4) . . ?
O11 Yb1 O13 127.7(4) . . ?
O2 Yb1 O6 130.8(3) . . ?
O7 Yb1 O6 64.6(3) . . ?
O15 Yb1 O6 78.9(4) . . ?
O12 Yb1 O6 82.4(4) . . ?
O14 Yb1 O6 130.2(3) . . ?
O11 Yb1 O6 84.8(3) . . ?
O13 Yb1 O6 76.5(4) . . ?
O2 Yb1 O1 63.6(3) . . ?
O7 Yb1 O1 117.9(3) . . ?
O15 Yb1 O1 130.0(4) . . ?
O12 Yb1 O1 72.7(3) . . ?
O14 Yb1 O1 67.3(3) . . ?
O11 Yb1 O1 68.8(3) . . ?
O13 Yb1 O1 110.0(4) . . ?
O6 Yb1 O1 151.1(3) . . ?
O2 Yb1 C58 110.5(4) . . ?
O7 Yb1 C58 102.2(4) . . ?
O15 Yb1 C58 164.4(4) . . ?
O12 Yb1 C58 26.9(5) . . ?
O14 Yb1 C58 112.1(4) . . ?
O11 Yb1 C58 27.1(4) . . ?
O13 Yb1 C58 102.3(4) . . ?
O6 Yb1 C58 86.0(4) . . ?
O1 Yb1 C58 65.2(4) . . ?
O2 Yb1 C60 112.5(4) . . ?
O7 Yb1 C60 141.6(4) . . ?
O15 Yb1 C60 67.6(4) . . ?
O12 Yb1 C60 87.3(4) . . ?
O14 Yb1 C60 28.8(4) . . ?
O11 Yb1 C60 139.6(4) . . ?
O13 Yb1 C60 26.5(4) . . ?
O6 Yb1 C60 101.5(4) . . ?
O1 Yb1 C60 91.8(4) . . ?
C58 Yb1 C60 112.8(5) . . ?
O2 Yb1 Zn1 35.0(2) . . ?
O7 Yb1 Zn1 37.0(2) . . ?
O15 Yb1 Zn1 62.0(2) . . ?
O12 Yb1 Zn1 150.8(3) . . ?
O14 Yb1 Zn1 107.8(2) . . ?
O11 Yb1 Zn1 97.2(3) . . ?
O13 Yb1 Zn1 132.9(3) . . ?
O6 Yb1 Zn1 97.0(2) . . ?
O1 Yb1 Zn1 97.85(18) . . ?
C58 Yb1 Zn1 124.0(3) . . ?
C60 Yb1 Zn1 121.0(3) . . ?
O4 Yb2 O9 65.9(3) . . ?
O4 Yb2 O18 74.7(3) . . ?
O9 Yb2 O18 81.5(3) . . ?
O4 Yb2 O21 121.4(3) . . ?
O9 Yb2 O21 130.5(3) . . ?
O18 Yb2 O21 147.0(3) . . ?
O4 Yb2 O20 130.6(3) . . ?
O9 Yb2 O20 142.4(3) . . ?
O18 Yb2 O20 73.8(3) . . ?
O21 Yb2 O20 74.6(3) . . ?
O4 Yb2 O19 145.1(3) . . ?
O9 Yb2 O19 92.7(3) . . ?
O18 Yb2 O19 75.2(3) . . ?
O21 Yb2 O19 93.4(4) . . ?
O20 Yb2 O19 54.0(3) . . ?
O4 Yb2 O22 76.1(3) . . ?
O9 Yb2 O22 87.9(3) . . ?
O18 Yb2 O22 150.7(3) . . ?
O21 Yb2 O22 53.8(3) . . ?
O20 Yb2 O22 126.6(3) . . ?
O19 Yb2 O22 132.8(3) . . ?
O4 Yb2 O5 64.8(3) . . ?
O9 Yb2 O5 130.4(3) . . ?
O18 Yb2 O5 81.2(3) . . ?
O21 Yb2 O5 81.3(4) . . ?
O20 Yb2 O5 73.6(3) . . ?
O19 Yb2 O5 126.5(3) . . ?
O22 Yb2 O5 85.1(3) . . ?
O4 Yb2 O10 118.5(3) . . ?
O9 Yb2 O10 63.4(3) . . ?
O18 Yb2 O10 127.1(3) . . ?
O21 Yb2 O10 73.5(3) . . ?
O20 Yb2 O10 110.8(3) . . ?
O19 Yb2 O10 68.7(3) . . ?
O22 Yb2 O10 69.6(3) . . ?
O5 Yb2 O10 151.6(3) . . ?
O4 Yb2 C66 146.2(4) . . ?
O9 Yb2 C66 117.3(4) . . ?
O18 Yb2 C66 72.8(4) . . ?
O21 Yb2 C66 83.5(4) . . ?
O20 Yb2 C66 27.9(4) . . ?
O19 Yb2 C66 26.1(4) . . ?
O22 Yb2 C66 135.6(4) . . ?
O5 Yb2 C66 101.1(4) . . ?
O10 Yb2 C66 88.9(4) . . ?
O4 Yb2 C68 99.8(4) . . ?
O9 Yb2 C68 109.0(4) . . ?
O18 Yb2 C68 165.3(4) . . ?
O21 Yb2 C68 27.1(4) . . ?
O20 Yb2 C68 101.2(4) . . ?
O19 Yb2 C68 113.5(4) . . ?
O22 Yb2 C68 26.8(4) . . ?
O5 Yb2 C68 84.1(4) . . ?
O10 Yb2 C68 67.6(4) . . ?
C66 Yb2 C68 109.4(4) . . ?
O4 Yb2 Zn2 36.2(2) . . ?
O9 Yb2 Zn2 34.4(2) . . ?
O18 Yb2 Zn2 62.6(2) . . ?
O21 Yb2 Zn2 147.6(3) . . ?
O20 Yb2 Zn2 136.3(2) . . ?
O19 Yb2 Zn2 112.4(2) . . ?
O22 Yb2 Zn2 93.9(2) . . ?
O5 Yb2 Zn2 97.2(2) . . ?
O10 Yb2 Zn2 97.3(2) . . ?
C66 Yb2 Zn2 128.1(3) . . ?
C68 Yb2 Zn2 120.6(3) . . ?
O16 Zn1 O2 109.4(4) . . ?
O16 Zn1 N1 104.5(4) . . ?
O2 Zn1 N1 89.6(4) . . ?
O16 Zn1 O7 93.3(3) . . ?
O2 Zn1 O7 75.8(4) . . ?
N1 Zn1 O7 160.0(4) . . ?
O16 Zn1 N3 106.1(4) . . ?
O2 Zn1 N3 140.2(4) . . ?
N1 Zn1 N3 98.5(4) . . ?
O7 Zn1 N3 84.9(4) . . ?
O16 Zn1 Yb1 87.7(2) . . ?
O2 Zn1 Yb1 40.7(3) . . ?
N1 Zn1 Yb1 129.1(3) . . ?
O7 Zn1 Yb1 41.4(3) . . ?
N3 Zn1 Yb1 125.7(3) . . ?
O17 Zn2 O9 107.5(3) . . ?
O17 Zn2 N4 104.5(4) . . ?
O9 Zn2 N4 91.3(4) . . ?
O17 Zn2 O4 92.1(3) . . ?
O9 Zn2 O4 76.2(4) . . ?
N4 Zn2 O4 161.8(4) . . ?
O17 Zn2 N2 106.8(4) . . ?
O9 Zn2 N2 141.3(4) . . ?
N4 Zn2 N2 97.0(4) . . ?
O4 Zn2 N2 85.2(4) . . ?
O17 Zn2 Yb2 86.4(3) . . ?
O9 Zn2 Yb2 40.9(2) . . ?
N4 Zn2 Yb2 131.1(3) . . ?
O4 Zn2 Yb2 41.1(2) . . ?
N2 Zn2 Yb2 125.7(3) . . ?
C8 N1 C9 116.0(11) . . ?
C8 N1 Zn1 124.4(9) . . ?
C9 N1 Zn1 119.3(9) . . ?
C21 N2 C18 118.6(11) . . ?
C21 N2 Zn2 118.6(9) . . ?
C18 N2 Zn2 122.5(9) . . ?
C36 N3 C37 120.7(11) . . ?
C36 N3 Zn1 120.1(9) . . ?
C37 N3 Zn1 119.0(9) . . ?
C49 N4 C46 114.9(10) . . ?
C49 N4 Zn2 123.5(8) . . ?
C46 N4 Zn2 121.6(8) . . ?
C2 O1 C1 117.5(12) . . ?
C2 O1 Yb1 114.5(8) . . ?
C1 O1 Yb1 124.9(8) . . ?
C7 O2 Zn1 127.3(8) . . ?
C7 O2 Yb1 127.1(8) . . ?
Zn1 O2 Yb1 104.3(4) . . ?
C12 O3 C15 119.1(9) . . ?
C27 O4 Zn2 116.9(7) . . ?
C27 O4 Yb2 122.3(7) . . ?
Zn2 O4 Yb2 102.7(4) . . ?
C26 O5 C28 116.7(11) . . ?
C26 O5 Yb2 118.8(8) . . ?
C28 O5 Yb2 123.1(8) . . ?
C30 O6 C29 118.0(13) . . ?
C30 O6 Yb1 117.8(8) . . ?
C29 O6 Yb1 123.6(11) . . ?
C35 O7 Zn1 116.8(8) . . ?
C35 O7 Yb1 123.9(8) . . ?
Zn1 O7 Yb1 101.7(4) . . ?
C40 O8 C43 119.1(10) . . ?
C55 O9 Zn2 127.9(8) . . ?
C55 O9 Yb2 127.1(8) . . ?
Zn2 O9 Yb2 104.7(4) . . ?
C54 O10 C56 116.3(11) . . ?
C54 O10 Yb2 116.8(7) . . ?
C56 O10 Yb2 125.9(8) . . ?
C58 O11 Yb1 91.4(9) . . ?
C58 O12 Yb1 94.2(10) . . ?
C60 O13 Yb1 91.6(9) . . ?
C60 O14 Yb1 92.0(9) . . ?
C62 O15 Yb1 143.1(9) . . ?
C62 O16 Zn1 120.4(8) . . ?
C64 O17 Zn2 120.8(8) . . ?
C64 O18 Yb2 142.3(8) . . ?
C66 O19 Yb2 92.7(9) . . ?
C66 O20 Yb2 91.8(8) . . ?
C68 O21 Yb2 96.5(9) . . ?
C68 O22 Yb2 92.7(8) . . ?
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 . . ?
O1 C2 C7 117.0(13) . . ?
O1 C2 C3 122.6(13) . . ?
C7 C2 C3 120.3(13) . . ?
C4 C3 C2 119.8(14) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
C3 C4 C5 122.3(15) . . ?
C3 C4 H4A 118.9 . . ?
C5 C4 H4A 118.9 . . ?
C4 C5 C6 118.1(13) . . ?
C4 C5 H5A 120.9 . . ?
C6 C5 H5A 120.9 . . ?
C5 C6 C7 119.3(12) . . ?
C5 C6 C8 116.5(12) . . ?
C7 C6 C8 124.1(12) . . ?
O2 C7 C2 117.7(12) . . ?
O2 C7 C6 122.4(11) . . ?
C2 C7 C6 119.9(13) . . ?
N1 C8 C6 126.6(12) . . ?
N1 C8 H8A 116.7 . . ?
C6 C8 H8A 116.7 . . ?
C14 C9 C10 119.5(12) . . ?
C14 C9 N1 118.6(12) . . ?
C10 C9 N1 121.9(13) . . ?
C11 C10 C9 120.2(12) . . ?
C11 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C10 C11 C12 119.6(12) . . ?
C10 C11 H11A 120.2 . . ?
C12 C11 H11A 120.2 . . ?
C13 C12 O3 119.8(12) . . ?
C13 C12 C11 119.8(12) . . ?
O3 C12 C11 120.1(12) . . ?
C12 C13 C14 119.9(12) . . ?
C12 C13 H13A 120.0 . . ?
C14 C13 H13A 120.0 . . ?
C9 C14 C13 120.9(12) . . ?
C9 C14 H14A 119.6 . . ?
C13 C14 H14A 119.6 . . ?
C16 C15 C20 122.2(12) . . ?
C16 C15 O3 116.5(11) . . ?
C20 C15 O3 121.3(12) . . ?
C15 C16 C17 117.7(13) . . ?
C15 C16 H16A 121.1 . . ?
C17 C16 H16A 121.1 . . ?
C18 C17 C16 120.7(13) . . ?
C18 C17 H17A 119.7 . . ?
C16 C17 H17A 119.7 . . ?
C17 C18 C19 121.0(12) . . ?
C17 C18 N2 115.9(12) . . ?
C19 C18 N2 123.1(12) . . ?
C18 C19 C20 120.4(13) . . ?
C18 C19 H19A 119.8 . . ?
C20 C19 H19A 119.8 . . ?
C15 C20 C19 118.0(13) . . ?
C15 C20 H20A 121.0 . . ?
C19 C20 H20A 121.0 . . ?
N2 C21 C22 127.3(12) . . ?
N2 C21 H21A 116.3 . . ?
C22 C21 H21A 116.3 . . ?
C23 C22 C27 120.7(12) . . ?
C23 C22 C21 118.4(12) . . ?
C27 C22 C21 120.4(11) . . ?
C22 C23 C24 119.2(14) . . ?
C22 C23 H23A 120.4 . . ?
C24 C23 H23A 120.4 . . ?
C23 C24 C25 119.4(14) . . ?
C23 C24 H24A 120.3 . . ?
C25 C24 H24A 120.3 . . ?
C26 C25 C24 121.3(13) . . ?
C26 C25 H25A 119.4 . . ?
C24 C25 H25A 119.4 . . ?
C25 C26 O5 127.9(13) . . ?
C25 C26 C27 121.1(13) . . ?
O5 C26 C27 110.9(12) . . ?
O4 C27 C22 124.0(11) . . ?
O4 C27 C26 117.8(12) . . ?
C22 C27 C26 118.2(12) . . ?
O5 C28 H28A 109.5 . . ?
O5 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O5 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O6 C29 H29A 109.5 . . ?
O6 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O6 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C35 122.5(14) . . ?
C31 C30 O6 124.0(13) . . ?
C35 C30 O6 113.3(13) . . ?
C30 C31 C32 118.1(14) . . ?
C30 C31 H31A 121.0 . . ?
C32 C31 H31A 121.0 . . ?
C33 C32 C31 121.6(16) . . ?
C33 C32 H32A 119.2 . . ?
C31 C32 H32A 119.2 . . ?
C32 C33 C34 121.0(14) . . ?
C32 C33 H33A 119.5 . . ?
C34 C33 H33A 119.5 . . ?
C36 C34 C35 124.2(12) . . ?
C36 C34 C33 118.3(12) . . ?
C35 C34 C33 117.1(13) . . ?
O7 C35 C30 117.8(13) . . ?
O7 C35 C34 122.7(12) . . ?
C30 C35 C34 119.5(14) . . ?
N3 C36 C34 126.0(12) . . ?
N3 C36 H36A 117.0 . . ?
C34 C36 H36A 117.0 . . ?
C38 C37 C42 120.3(12) . . ?
C38 C37 N3 123.5(13) . . ?
C42 C37 N3 116.2(12) . . ?
C37 C38 C39 122.3(13) . . ?
C37 C38 H38A 118.9 . . ?
C39 C38 H38A 118.9 . . ?
C40 C39 C38 116.9(12) . . ?
C40 C39 H39A 121.5 . . ?
C38 C39 H39A 121.5 . . ?
C39 C40 O8 121.3(12) . . ?
C39 C40 C41 123.8(13) . . ?
O8 C40 C41 114.7(13) . . ?
C40 C41 C42 115.7(14) . . ?
C40 C41 H41A 122.2 . . ?
C42 C41 H41A 122.2 . . ?
C37 C42 C41 120.9(13) . . ?
C37 C42 H42A 119.5 . . ?
C41 C42 H42A 119.5 . . ?
C48 C43 O8 119.4(13) . . ?
C48 C43 C44 120.3(13) . . ?
O8 C43 C44 120.2(12) . . ?
C45 C44 C43 118.1(12) . . ?
C45 C44 H44A 121.0 . . ?
C43 C44 H44A 121.0 . . ?
C46 C45 C44 123.7(12) . . ?
C46 C45 H45A 118.2 . . ?
C44 C45 H45A 118.2 . . ?
C45 C46 N4 126.4(12) . . ?
C45 C46 C47 116.5(12) . . ?
N4 C46 C47 117.0(11) . . ?
C48 C47 C46 119.3(11) . . ?
C48 C47 H47A 120.3 . . ?
C46 C47 H47A 120.3 . . ?
C43 C48 C47 121.9(13) . . ?
C43 C48 H48A 119.1 . . ?
C47 C48 H48A 119.1 . . ?
N4 C49 C50 127.0(11) . . ?
N4 C49 H49A 116.5 . . ?
C50 C49 H49A 116.5 . . ?
C55 C50 C51 120.3(12) . . ?
C55 C50 C49 123.5(12) . . ?
C51 C50 C49 116.1(11) . . ?
C52 C51 C50 120.1(13) . . ?
C52 C51 H51A 119.9 . . ?
C50 C51 H51A 119.9 . . ?
C53 C52 C51 122.2(14) . . ?
C53 C52 H52A 118.9 . . ?
C51 C52 H52A 118.9 . . ?
C52 C53 C54 118.2(14) . . ?
C52 C53 H53A 120.9 . . ?
C54 C53 H53A 120.9 . . ?
O10 C54 C55 114.3(11) . . ?
O10 C54 C53 124.6(12) . . ?
C55 C54 C53 121.0(12) . . ?
O9 C55 C50 124.1(12) . . ?
O9 C55 C54 117.8(11) . . ?
C50 C55 C54 118.0(12) . . ?
O10 C56 H56A 109.5 . . ?
O10 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O10 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O12 C58 O11 119.2(15) . . ?
O12 C58 C57 119.9(15) . . ?
O11 C58 C57 120.8(14) . . ?
O12 C58 Yb1 58.9(8) . . ?
O11 C58 Yb1 61.5(8) . . ?
C57 C58 Yb1 168.5(12) . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O13 C60 O14 119.5(13) . . ?
O13 C60 C59 121.4(15) . . ?
O14 C60 C59 119.1(16) . . ?
O13 C60 Yb1 61.8(8) . . ?
O14 C60 Yb1 59.2(7) . . ?
C59 C60 Yb1 165.5(12) . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O15 C62 O16 126.3(13) . . ?
O15 C62 C61 116.6(13) . . ?
O16 C62 C61 117.1(12) . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O18 C64 O17 127.3(12) . . ?
O18 C64 C63 116.2(12) . . ?
O17 C64 C63 116.4(12) . . ?
C66 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C66 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O19 C66 O20 121.4(12) . . ?
O19 C66 C65 121.1(14) . . ?
O20 C66 C65 117.4(13) . . ?
O19 C66 Yb2 61.2(7) . . ?
O20 C66 Yb2 60.2(7) . . ?
C65 C66 Yb2 177.4(11) . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C68 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O22 C68 O21 116.7(13) . . ?
O22 C68 C67 120.6(13) . . ?
O21 C68 C67 122.6(14) . . ?
O22 C68 Yb2 60.5(7) . . ?
O21 C68 Yb2 56.5(7) . . ?
C67 C68 Yb2 171.8(12) . . ?
C3W O2W H2W1 109.5 . . ?
C70 N5 C71 121(2) . . ?
C70 N5 C69 123(2) . . ?
C71 N5 C69 116(2) . . ?
O1W C2W C1W 112(2) . . ?
O1W C2W H2WB 109.2 . . ?
C1W C2W H2WB 109.2 . . ?
O1W C2W H2WA 109.2 . . ?
C1W C2W H2WA 109.2 . . ?
H2WB C2W H2WA 107.9 . . ?
C2W C1W H1WE 109.5 . . ?
C2W C1W H1WF 109.5 . . ?
H1WE C1W H1WF 109.5 . . ?
C2W C1W H1WA 109.5 . . ?
H1WE C1W H1WA 109.5 . . ?
H1WF C1W H1WA 109.5 . . ?
O23 C71 N5 127(3) . . ?
O23 C71 H71A 116.5 . . ?
N5 C71 H71A 116.5 . . ?
O2W C3W H3W1 109.5 . . ?
O2W C3W H3W2 109.5 . . ?
H3W1 C3W H3W2 109.5 . . ?
O2W C3W H3W3 109.5 . . ?
H3W1 C3W H3W3 109.5 . . ?
H3W2 C3W H3W3 109.5 . . ?
N5 C70 H70A 109.5 . . ?
N5 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
N5 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N5 C69 H69A 109.5 . . ?
N5 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
N5 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C2W O1W H1WC 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.962
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.962
_refine_diff_density_max         5.904
_refine_diff_density_min         -3.759
_refine_diff_density_rms         0.347
_exptl_crystal_recrystallization_method 'Vapour deposition'
_chemical_properties_physical    Heat-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cluster-3
_database_code_depnum_ccdc_archive 'CCDC 1860703'
_audit_update_record             
;
2018-08-07 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        Cluster-3
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C86 H109 N3 O56 Yb9'
_chemical_formula_weight         3638.12

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.507(3)
_cell_length_b                   19.363(4)
_cell_length_c                   19.653(4)
_cell_angle_alpha                78.706(4)
_cell_angle_beta                 83.405(4)
_cell_angle_gamma                75.547(4)
_cell_volume                     6311(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    190(1)
_cell_measurement_reflns_used    9210
_cell_measurement_theta_min      1.3367
_cell_measurement_theta_max      27.6971

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3448
_exptl_absorpt_coefficient_mu    6.682
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7877
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
'DENZO and Scalepack (Otwinoski and Minor, 1997)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      190(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 13.6612
_diffrn_reflns_number            37977
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0914
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.06
_diffrn_reflns_theta_max         25.00
_reflns_number_total             21832
_reflns_number_gt                14448
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_reduction        
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_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.
;
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  ?



_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 Restraints: ISOR was applied to all non-hydrogen atoms to allow their Uij 
 components approximate to isotropic behavior.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         21832
_refine_ls_number_parameters     1381
_refine_ls_number_restraints     1009
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.0765
_refine_ls_wR_factor_ref         0.3175
_refine_ls_wR_factor_gt          0.2172
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_restrained_S_all      1.147
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.84659(5) 0.40706(5) 0.25313(5) 0.0240(2) Uani 1 1 d U . .
Yb2 Yb 1.06597(5) 0.31077(5) 0.29624(5) 0.0276(2) Uani 1 1 d U . .
Yb3 Yb 0.81643(5) 0.61910(5) 0.18783(5) 0.0291(3) Uani 1 1 d U . .
Yb4 Yb 1.00766(5) 0.50779(5) 0.27842(5) 0.0288(3) Uani 1 1 d U . .
Yb5 Yb 0.72212(6) 0.30820(5) 0.39993(5) 0.0306(3) Uani 1 1 d U . .
Yb6 Yb 0.94697(5) 0.17617(5) 0.32456(5) 0.0280(2) Uani 1 1 d U . .
Yb7 Yb 0.67264(6) 0.51825(5) 0.35407(5) 0.0304(3) Uani 1 1 d U . .
Yb8 Yb 0.68978(6) 0.72219(5) 0.32519(6) 0.0370(3) Uani 1 1 d U . .
Yb9 Yb 0.63113(6) 0.39908(5) 0.22884(6) 0.0346(3) Uani 1 1 d U . .
N1 N 1.2142(10) 0.2603(10) 0.2604(10) 0.032(4) Uani 1 1 d U . .
N2 N 0.731(2) 0.0741(18) 0.1721(18) 0.093(10) Uani 1 1 d U . .
N3 N 0.6381(14) 0.1367(12) 0.5670(13) 0.053(6) Uani 1 1 d U . .
O1 O 1.1385(8) 0.5313(7) 0.3095(8) 0.027(3) Uani 1 1 d U . .
O2 O 1.1276(7) 0.4102(7) 0.2757(7) 0.021(3) Uani 1 1 d U . .
O3 O 1.2666(11) -0.0029(10) 0.1633(10) 0.052(5) Uani 1 1 d U . .
O4 O 1.1346(12) -0.2009(10) 0.2458(10) 0.055(5) Uani 1 1 d U . .
O5 O 0.6681(9) 0.2952(8) 0.1826(9) 0.040(4) Uani 1 1 d U . .
O6 O 0.5358(10) 0.3840(10) 0.1421(11) 0.053(5) Uani 1 1 d U . .
O52 O 1.0072(9) 0.0860(7) 0.2551(7) 0.028(3) Uani 1 1 d U . .
O53 O 1.0410(7) 0.2226(6) 0.2368(6) 0.018(3) Uani 1 1 d U . .
O7 O 1.1007(8) 0.3219(8) 0.1575(8) 0.034(4) Uani 1 1 d U . .
O8 O 0.7315(11) 0.8226(10) 0.3519(10) 0.049(4) Uani 1 1 d U . .
O9 O 0.6222(10) 0.8535(9) 0.2996(9) 0.043(4) Uani 1 1 d U . .
O10 O 0.5987(10) 0.7357(9) 0.4306(9) 0.045(4) Uani 1 1 d U . .
O11 O 0.6159(9) 0.6308(8) 0.3981(8) 0.030(3) Uani 1 1 d U . .
O12 O 0.8164(10) 0.7377(9) 0.1201(9) 0.043(4) Uani 1 1 d U . .
O13 O 0.7177(10) 0.7534(9) 0.2020(9) 0.040(4) Uani 1 1 d U . .
O14 O 0.8403(8) 0.6828(7) 0.2799(7) 0.027(3) Uani 1 1 d U . .
O15 O 0.9645(9) 0.6253(9) 0.3071(9) 0.041(4) Uani 1 1 d U . .
O16 O 0.7006(9) 0.6178(9) 0.1363(8) 0.036(4) Uani 1 1 d U . .
O17 O 0.6524(16) 0.5840(13) 0.0512(13) 0.084(7) Uani 1 1 d U . .
O18 O 0.9557(8) 0.5958(7) 0.1713(6) 0.021(3) Uani 1 1 d U . .
O19 O 1.0810(9) 0.5542(8) 0.1715(8) 0.033(3) Uani 1 1 d U . .
O20 O 0.8697(7) 0.5193(6) 0.2826(6) 0.0148(18) Uani 1 1 d U . .
H20A H 0.8442 0.5282 0.3281 0.018 Uiso 1 1 calc R . .
O21 O 0.8575(10) 0.5895(8) 0.0653(8) 0.038(4) Uani 1 1 d U . .
O22 O 0.8491(7) 0.4974(7) 0.1522(6) 0.016(3) Uani 1 1 d U . .
O23 O 0.8636(9) 0.0882(7) 0.3498(8) 0.030(3) Uani 1 1 d U . .
O24 O 0.7980(7) 0.1980(6) 0.3564(6) 0.015(3) Uani 1 1 d U . .
O25 O 0.8431(7) 0.2799(7) 0.4573(6) 0.019(3) Uani 1 1 d U . .
O26 O 0.9196(8) 0.1710(8) 0.4507(7) 0.030(3) Uani 1 1 d U . .
O27 O 0.8829(8) 0.3301(7) 0.1682(7) 0.025(3) Uani 1 1 d U . .
O28 O 0.8806(9) 0.2173(8) 0.2158(8) 0.033(4) Uani 1 1 d U . .
O29 O 0.6776(11) 0.4471(10) 0.1129(9) 0.049(4) Uani 1 1 d U . .
H29C H 0.6593 0.4300 0.0833 0.059 Uiso 1 1 d R . .
H29A H 0.6629 0.4914 0.1061 0.074 Uiso 1 1 d R . .
O30 O 0.6270(8) 0.4159(8) 0.3476(8) 0.029(3) Uani 1 1 d U . .
H30B H 0.5739 0.4184 0.3707 0.035 Uiso 1 1 calc R . .
O31 O 0.7491(7) 0.3330(6) 0.2802(6) 0.015(3) Uani 1 1 d U . .
H31B H 0.7691 0.2877 0.2620 0.018 Uiso 1 1 calc R . .
O32 O 0.7102(10) 0.2055(8) 0.4950(9) 0.044(4) Uani 1 1 d U . .
O33 O 0.9833(6) 0.4134(6) 0.2291(6) 0.009(2) Uani 1 1 d U . .
H33B H 0.9994 0.4180 0.1793 0.011 Uiso 1 1 calc R . .
O34 O 0.9251(7) 0.3028(6) 0.3199(6) 0.013(2) Uani 1 1 d U . .
H34B H 0.9119 0.3098 0.3683 0.015 Uiso 1 1 calc R . .
O35 O 0.7128(7) 0.4788(7) 0.2458(7) 0.019(3) Uani 1 1 d U . .
H35B H 0.7094 0.5201 0.2075 0.023 Uiso 1 1 calc R . .
O36 O 0.6347(10) 0.4788(9) 0.4695(8) 0.041(4) Uani 1 1 d U . .
O37 O 0.6599(9) 0.3590(8) 0.4961(8) 0.036(4) Uani 1 1 d U . .
O38 O 0.5413(9) 0.3301(9) 0.2895(9) 0.041(4) Uani 1 1 d U . .
O39 O 0.6123(9) 0.2650(9) 0.3785(9) 0.040(4) Uani 1 1 d U . .
O40 O 0.9994(10) 0.4919(9) 0.4042(9) 0.040(4) Uani 1 1 d U . .
O41 O 0.9911(8) 0.3933(7) 0.3685(7) 0.025(3) Uani 1 1 d U . .
O42 O 1.1404(9) 0.3007(8) 0.4016(8) 0.036(4) Uani 1 1 d U . .
O43 O 1.0612(7) 0.2014(7) 0.3694(7) 0.020(3) Uani 1 1 d U . .
O44 O 1.0418(8) 0.0675(8) 0.4022(8) 0.029(3) Uani 1 1 d U . .
O45 O 0.5604(9) 0.7280(9) 0.2818(9) 0.043(4) Uani 1 1 d U . .
H45B H 0.5235 0.7415 0.3119 0.051 Uiso 1 1 d R . .
H45C H 0.5586 0.6862 0.2757 0.051 Uiso 1 1 d R . .
O46 O 0.7777(8) 0.5406(8) 0.4094(7) 0.029(3) Uani 1 1 d U . .
O47 O 0.7665(9) 0.6556(8) 0.4219(8) 0.033(3) Uani 1 1 d U . .
O48 O 0.5318(9) 0.5074(9) 0.2247(9) 0.040(4) Uani 1 1 d U . .
O49 O 0.5568(8) 0.5822(8) 0.2877(8) 0.028(3) Uani 1 1 d U . .
O50 O 0.7803(7) 0.4127(6) 0.3659(6) 0.012(2) Uani 1 1 d U . .
O51 O 0.7108(7) 0.6155(6) 0.2767(6) 0.0148(18) Uani 1 1 d U . .
H51D H 0.6661 0.6300 0.2471 0.018 Uiso 1 1 calc R . .
C1 C 1.1394(12) 0.6032(12) 0.3242(12) 0.035(5) Uani 1 1 d DU . .
H1A H 1.1917 0.6031 0.3345 0.052 Uiso 1 1 calc R . .
H1B H 1.1031 0.6136 0.3633 0.052 Uiso 1 1 calc R . .
H1C H 1.1240 0.6395 0.2842 0.052 Uiso 1 1 calc R . .
C2 C 1.2096(14) 0.4855(13) 0.2938(15) 0.042(6) Uani 1 1 d U . .
C3 C 1.2880(12) 0.4949(13) 0.2946(16) 0.054(7) Uani 1 1 d DU . .
H3A H 1.2968 0.5351 0.3090 0.065 Uiso 1 1 calc R . .
C4 C 1.3484(15) 0.4436(14) 0.2739(13) 0.042(6) Uani 1 1 d U . .
H4A H 1.3978 0.4543 0.2627 0.051 Uiso 1 1 calc R . .
C5 C 1.3411(16) 0.3810(16) 0.2688(15) 0.051(7) Uani 1 1 d U . .
H5A H 1.3871 0.3450 0.2654 0.061 Uiso 1 1 calc R . .
C6 C 1.2678(13) 0.3619(12) 0.2681(11) 0.031(5) Uani 1 1 d U . .
C7 C 1.1996(12) 0.4154(11) 0.2797(12) 0.030(5) Uani 1 1 d U . .
C8 C 1.2712(13) 0.2917(11) 0.2565(12) 0.031(5) Uani 1 1 d U . .
H8A H 1.3211 0.2647 0.2445 0.037 Uiso 1 1 calc R . .
C9 C 1.2356(13) 0.1903(12) 0.2386(12) 0.033(5) Uani 1 1 d U . .
C10 C 1.2701(15) 0.1840(14) 0.1724(14) 0.044(6) Uani 1 1 d U . .
H10A H 1.2869 0.2228 0.1443 0.053 Uiso 1 1 calc R . .
C11 C 1.2795(17) 0.1188(15) 0.1477(15) 0.052(7) Uani 1 1 d U . .
H11A H 1.2999 0.1164 0.1022 0.062 Uiso 1 1 calc R . .
C12 C 1.2607(15) 0.0609(14) 0.1865(14) 0.045(6) Uani 1 1 d U . .
C13 C 1.2286(14) 0.0633(14) 0.2554(14) 0.042(6) Uani 1 1 d U . .
H13A H 1.2173 0.0213 0.2822 0.050 Uiso 1 1 calc R . .
C14 C 1.2119(16) 0.1292(15) 0.2872(15) 0.051(7) Uani 1 1 d U . .
H14A H 1.1893 0.1320 0.3321 0.061 Uiso 1 1 calc R . .
C16 C 1.2603(17) -0.0703(17) 0.2057(17) 0.068(8) Uani 1 1 d DU . .
C17 C 1.3312(16) -0.1078(14) 0.2398(15) 0.061(8) Uani 1 1 d DU . .
H17A H 1.3755 -0.0894 0.2392 0.074 Uiso 1 1 calc R . .
C18 C 1.323(2) -0.1784(15) 0.2749(18) 0.077(10) Uani 1 1 d DU . .
H18A H 1.3646 -0.2073 0.3002 0.093 Uiso 1 1 calc R . .
C19 C 1.2595(17) -0.2060(16) 0.2743(14) 0.051(7) Uani 1 1 d U . .
H19A H 1.2593 -0.2531 0.2959 0.061 Uiso 1 1 calc R . .
C20 C 1.197(2) -0.1633(19) 0.2413(19) 0.070(9) Uani 1 1 d U . .
C21 C 1.1965(16) -0.0969(14) 0.2070(14) 0.045(6) Uani 1 1 d U . .
H21A H 1.1524 -0.0692 0.1841 0.054 Uiso 1 1 calc R . .
C23 C 1.0596(19) -0.1547(17) 0.2239(18) 0.062(8) Uani 1 1 d U . .
C24 C 1.027(2) -0.159(2) 0.171(2) 0.079(10) Uani 1 1 d U . .
H24A H 1.0562 -0.1863 0.1387 0.095 Uiso 1 1 calc R . .
C25 C 0.952(2) -0.1231(18) 0.1603(18) 0.070(9) Uani 1 1 d U . .
H25A H 0.9252 -0.1351 0.1275 0.085 Uiso 1 1 calc R . .
C26 C 0.9125(14) -0.0684(17) 0.1979(17) 0.062(8) Uani 1 1 d DU . .
C27 C 0.9454(17) -0.0629(16) 0.2544(17) 0.059(8) Uani 1 1 d U . .
H27A H 0.9187 -0.0309 0.2836 0.071 Uiso 1 1 calc R . .
C28 C 1.021(2) -0.1064(18) 0.2685(19) 0.072(9) Uani 1 1 d U . .
H28A H 1.0454 -0.1032 0.3071 0.087 Uiso 1 1 calc R . .
C29 C 0.8338(13) -0.0322(11) 0.1758(15) 0.049(6) Uani 1 1 d DU . .
H29B H 0.8039 -0.0548 0.1550 0.059 Uiso 1 1 calc R . .
C30 C 0.8056(15) 0.0404(11) 0.1880(14) 0.044(6) Uani 1 1 d DU . .
H30A H 0.8373 0.0635 0.2061 0.053 Uiso 1 1 calc R . .
C31 C 0.7016(15) 0.1471(14) 0.1735(14) 0.045(6) Uani 1 1 d U . .
H31A H 0.7349 0.1679 0.1924 0.054 Uiso 1 1 calc R . .
C32 C 0.6338(18) 0.1942(16) 0.1529(15) 0.053(7) Uani 1 1 d U . .
C33 C 0.576(2) 0.170(2) 0.126(2) 0.081(10) Uani 1 1 d U . .
H33A H 0.5833 0.1199 0.1288 0.097 Uiso 1 1 calc R . .
C34 C 0.508(2) 0.2157(19) 0.096(2) 0.076(10) Uani 1 1 d U . .
H34A H 0.4766 0.1987 0.0714 0.091 Uiso 1 1 calc R . .
C35 C 0.4892(19) 0.2893(16) 0.1056(16) 0.059(8) Uani 1 1 d U . .
H35A H 0.4408 0.3208 0.0950 0.070 Uiso 1 1 calc R . .
C36 C 0.5482(16) 0.3106(14) 0.1317(14) 0.044(6) Uani 1 1 d U . .
C37 C 0.6185(15) 0.2704(14) 0.1484(14) 0.042(6) Uani 1 1 d U . .
C38 C 0.475(2) 0.437(2) 0.103(2) 0.087(11) Uani 1 1 d U . .
H38A H 0.4514 0.4131 0.0758 0.130 Uiso 1 1 calc R . .
H38B H 0.4982 0.4729 0.0735 0.130 Uiso 1 1 calc R . .
H38C H 0.4354 0.4596 0.1352 0.130 Uiso 1 1 calc R . .
C39 C 1.0527(16) -0.0034(13) 0.3978(15) 0.049(6) Uani 1 1 d U . .
H39A H 1.0465 -0.0310 0.4435 0.073 Uiso 1 1 calc R . .
H39B H 1.1050 -0.0208 0.3777 0.073 Uiso 1 1 calc R . .
H39C H 1.0144 -0.0087 0.3692 0.073 Uiso 1 1 calc R . .
C40 C 1.0847(12) 0.0840(11) 0.4473(11) 0.025(4) Uani 1 1 d U . .
C41 C 1.1133(14) 0.0407(14) 0.5083(12) 0.038(5) Uani 1 1 d U . .
H41A H 1.1023 -0.0045 0.5241 0.046 Uiso 1 1 calc R . .
C42 C 1.1565(19) 0.0664(18) 0.5428(19) 0.070(9) Uani 1 1 d U . .
H42A H 1.1829 0.0347 0.5792 0.083 Uiso 1 1 calc R . .
C43 C 1.1663(14) 0.1358(14) 0.5298(14) 0.043(6) Uani 1 1 d U . .
H43A H 1.1927 0.1515 0.5602 0.052 Uiso 1 1 calc R . .
C44 C 1.1374(11) 0.1811(11) 0.4731(11) 0.024(4) Uani 1 1 d U . .
C45 C 1.0924(12) 0.1596(11) 0.4301(11) 0.024(4) Uani 1 1 d U . .
C46 C 1.1548(13) 0.2552(12) 0.4516(12) 0.033(5) Uani 1 1 d U . .
H46A H 1.1821 0.2675 0.4836 0.039 Uiso 1 1 calc R . .
C47 C 0.673(2) 0.9496(17) 0.3176(19) 0.074(9) Uani 1 1 d U . .
H47A H 0.6310 0.9732 0.3471 0.111 Uiso 1 1 calc R . .
H47B H 0.6662 0.9727 0.2701 0.111 Uiso 1 1 calc R . .
H47C H 0.7228 0.9528 0.3309 0.111 Uiso 1 1 calc R . .
C48 C 0.6707(17) 0.8688(13) 0.3254(14) 0.044(6) Uani 1 1 d U . .
C49 C 0.7320(17) 0.8608(14) 0.1180(15) 0.051(7) Uani 1 1 d U . .
H49A H 0.7046 0.8892 0.1521 0.076 Uiso 1 1 calc R . .
H49B H 0.6981 0.8663 0.0812 0.076 Uiso 1 1 calc R . .
H49C H 0.7788 0.8771 0.0993 0.076 Uiso 1 1 calc R . .
C50 C 0.7554(14) 0.7791(13) 0.1528(13) 0.038(6) Uani 1 1 d U . .
C51 C 0.557(2) 0.6460(17) 0.5104(13) 0.070(9) Uani 1 1 d DU . .
H51A H 0.5006 0.6542 0.5090 0.105 Uiso 1 1 calc R . .
H51B H 0.5682 0.6706 0.5446 0.105 Uiso 1 1 calc R . .
H51C H 0.5792 0.5950 0.5226 0.105 Uiso 1 1 calc R . .
C52 C 0.5906(14) 0.6732(13) 0.4430(11) 0.037(5) Uani 1 1 d DU . .
C53 C 0.9140(16) 0.7372(14) 0.3363(15) 0.049(6) Uani 1 1 d U . .
H53A H 0.9664 0.7269 0.3517 0.073 Uiso 1 1 calc R . .
H53B H 0.8762 0.7397 0.3757 0.073 Uiso 1 1 calc R . .
H53C H 0.9040 0.7827 0.3049 0.073 Uiso 1 1 calc R . .
C54 C 0.9072(11) 0.6804(10) 0.3010(10) 0.019(4) Uani 1 1 d U . .
C55 C 0.818(2) 0.5637(18) 0.5141(13) 0.071(9) Uani 1 1 d DU . .
H55A H 0.8289 0.5120 0.5276 0.106 Uiso 1 1 calc R . .
H55B H 0.7810 0.5858 0.5481 0.106 Uiso 1 1 calc R . .
H55C H 0.8659 0.5798 0.5108 0.106 Uiso 1 1 calc R . .
C56 C 0.7817(13) 0.5855(13) 0.4428(11) 0.038(5) Uani 1 1 d DU . .
C57 C 1.034(2) 0.6582(16) 0.0828(15) 0.072(9) Uani 1 1 d DU . .
H57A H 1.0300 0.6421 0.0406 0.109 Uiso 1 1 calc R . .
H57B H 1.0857 0.6679 0.0822 0.109 Uiso 1 1 calc R . .
H57C H 0.9944 0.7016 0.0867 0.109 Uiso 1 1 calc R . .
C58 C 1.0234(15) 0.5982(13) 0.1462(13) 0.045(6) Uani 1 1 d DU . .
C59 C 0.674(2) 0.6999(14) 0.0305(15) 0.074(9) Uani 1 1 d DU . .
H59A H 0.6512 0.6983 -0.0111 0.110 Uiso 1 1 calc R . .
H59B H 0.7279 0.7041 0.0193 0.110 Uiso 1 1 calc R . .
H59C H 0.6445 0.7410 0.0502 0.110 Uiso 1 1 calc R . .
C60 C 0.6727(15) 0.6337(12) 0.0805(11) 0.038(6) Uani 1 1 d DU . .
C61 C 0.4525(16) 0.6245(16) 0.2147(15) 0.056(7) Uani 1 1 d U . .
H61A H 0.4237 0.6122 0.1819 0.085 Uiso 1 1 calc R . .
H61B H 0.4693 0.6682 0.1947 0.085 Uiso 1 1 calc R . .
H61C H 0.4191 0.6319 0.2562 0.085 Uiso 1 1 calc R . .
C62 C 0.5220(16) 0.5655(16) 0.2320(16) 0.051(7) Uani 1 1 d U . .
C63 C 0.9735(15) 0.3891(14) 0.4909(13) 0.043(6) Uani 1 1 d U . .
H63A H 1.0014 0.3392 0.4957 0.065 Uiso 1 1 calc R . .
H63B H 0.9177 0.3922 0.4985 0.065 Uiso 1 1 calc R . .
H63C H 0.9901 0.4113 0.5245 0.065 Uiso 1 1 calc R . .
C64 C 0.9907(12) 0.4261(12) 0.4218(11) 0.029(5) Uani 1 1 d U . .
C65 C 0.594(2) 0.4294(19) 0.5888(12) 0.073(9) Uani 1 1 d DU . .
H65A H 0.5728 0.4798 0.5906 0.110 Uiso 1 1 calc R . .
H65B H 0.6347 0.4102 0.6213 0.110 Uiso 1 1 calc R . .
H65C H 0.5533 0.4035 0.6005 0.110 Uiso 1 1 calc R . .
C66 C 0.6314(13) 0.4210(12) 0.5139(10) 0.031(5) Uani 1 1 d DU . .
C67 C 0.8635(16) 0.2566(14) 0.0983(12) 0.043(6) Uani 1 1 d U . .
H67A H 0.8622 0.3002 0.0648 0.065 Uiso 1 1 calc R . .
H67B H 0.8141 0.2429 0.1005 0.065 Uiso 1 1 calc R . .
H67C H 0.9057 0.2185 0.0847 0.065 Uiso 1 1 calc R . .
C68 C 0.8761(11) 0.2688(11) 0.1655(10) 0.023(4) Uani 1 1 d U . .
C69 C 0.8961(17) 0.2073(14) 0.5599(10) 0.048(6) Uani 1 1 d DU . .
H69A H 0.9299 0.1600 0.5714 0.073 Uiso 1 1 calc R . .
H69B H 0.8466 0.2095 0.5870 0.073 Uiso 1 1 calc R . .
H69C H 0.9209 0.2429 0.5698 0.073 Uiso 1 1 calc R . .
C70 C 0.8812(13) 0.2230(12) 0.4812(9) 0.031(5) Uani 1 1 d DU . .
C71 C 0.506(2) 0.2184(17) 0.366(2) 0.087(11) Uani 1 1 d DU . .
H71A H 0.4633 0.2267 0.3369 0.130 Uiso 1 1 calc R . .
H71B H 0.4849 0.2228 0.4130 0.130 Uiso 1 1 calc R . .
H71C H 0.5387 0.1707 0.3659 0.130 Uiso 1 1 calc R . .
C72 C 0.5561(13) 0.2752(12) 0.3394(13) 0.036(5) Uani 1 1 d DU . .
C73 C 0.7240(16) 0.1068(13) 0.3662(15) 0.046(6) Uani 1 1 d U . .
H73A H 0.6994 0.1141 0.4112 0.069 Uiso 1 1 calc R . .
H73B H 0.7331 0.0566 0.3627 0.069 Uiso 1 1 calc R . .
H73C H 0.6900 0.1357 0.3310 0.069 Uiso 1 1 calc R . .
C74 C 0.7992(14) 0.1282(12) 0.3564(13) 0.034(5) Uani 1 1 d U . .
C75 C 0.556(2) 0.133(2) 0.594(2) 0.083(11) Uani 1 1 d U . .
H75A H 0.5194 0.1769 0.5763 0.124 Uiso 1 1 calc R . .
H75B H 0.5520 0.1255 0.6439 0.124 Uiso 1 1 calc R . .
H75C H 0.5425 0.0928 0.5793 0.124 Uiso 1 1 calc R . .
C76 C 0.703(3) 0.073(3) 0.588(3) 0.113(15) Uani 1 1 d U . .
H76A H 0.7514 0.0797 0.5618 0.169 Uiso 1 1 calc R . .
H76B H 0.6907 0.0302 0.5777 0.169 Uiso 1 1 calc R . .
H76C H 0.7092 0.0668 0.6364 0.169 Uiso 1 1 calc R . .
C77 C 0.6454(16) 0.1959(16) 0.5286(15) 0.053(7) Uani 1 1 d U . .
H77A H 0.6012 0.2344 0.5247 0.063 Uiso 1 1 calc R . .
C78 C 1.1434(16) 0.3710(14) 0.1131(14) 0.047(6) Uani 1 1 d U . .
H78A H 1.1171 0.3911 0.0709 0.071 Uiso 1 1 calc R . .
H78B H 1.1964 0.3451 0.1021 0.071 Uiso 1 1 calc R . .
H78C H 1.1451 0.4094 0.1369 0.071 Uiso 1 1 calc R . .
C79 C 1.0916(11) 0.2646(10) 0.1252(9) 0.018(4) Uani 1 1 d U . .
C80 C 1.1115(13) 0.2652(13) 0.0532(11) 0.031(5) Uani 1 1 d U . .
H80A H 1.1270 0.3030 0.0224 0.038 Uiso 1 1 calc R . .
C81 C 1.1042(16) 0.1985(14) 0.0343(14) 0.047(6) Uani 1 1 d U . .
H81A H 1.1187 0.1923 -0.0115 0.056 Uiso 1 1 calc R . .
C82 C 1.0784(13) 0.1451(12) 0.0775(11) 0.031(5) Uani 1 1 d U . .
H82A H 1.0744 0.1043 0.0612 0.037 Uiso 1 1 calc R . .
C83 C 1.0572(12) 0.1512(11) 0.1488(11) 0.026(4) Uani 1 1 d U . .
C84 C 1.0634(11) 0.2134(10) 0.1738(10) 0.020(4) Uani 1 1 d U . .
C85 C 1.0334(14) 0.0884(13) 0.1951(12) 0.036(5) Uani 1 1 d U . .
H85A H 1.0393 0.0469 0.1761 0.043 Uiso 1 1 calc R . .
C86 C 0.8870(18) 0.4704(15) 0.0361(14) 0.051(7) Uani 1 1 d U . .
H86A H 0.8488 0.4811 0.0019 0.076 Uiso 1 1 calc R . .
H86B H 0.8899 0.4224 0.0619 0.076 Uiso 1 1 calc R . .
H86C H 0.9379 0.4736 0.0134 0.076 Uiso 1 1 calc R . .
C87 C 0.8634(12) 0.5225(11) 0.0835(9) 0.023(4) Uani 1 1 d U . .
O1W O 0.290(3) 0.612(3) 0.038(3) 0.22(2) Uani 1 1 d DU . .
H1W1 H 0.3366 0.5977 0.0274 0.327 Uiso 1 1 calc R . .
C1W C 0.281(3) 0.646(3) 0.099(3) 0.15(2) Uani 1 1 d DU . .
H1W4 H 0.2445 0.6928 0.0910 0.224 Uiso 1 1 calc R . .
H1W5 H 0.3315 0.6528 0.1078 0.224 Uiso 1 1 calc R . .
H1W6 H 0.2616 0.6164 0.1388 0.224 Uiso 1 1 calc R . .
O2W O 0.495(4) 0.914(4) 0.067(4) 0.28(3) Uani 1 1 d U . .
O3W O 0.538(5) -0.081(4) 0.609(4) 0.33(4) Uani 1 1 d U . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 O22 2.378(12) . ?
Yb1 O27 2.382(13) . ?
Yb1 O34 2.383(12) . ?
Yb1 O50 2.389(11) . ?
Yb1 O35 2.410(12) . ?
Yb1 O33 2.415(11) . ?
Yb1 O31 2.443(12) . ?
Yb1 O20 2.491(12) . ?
Yb1 Yb7 3.8544(14) . ?
Yb1 Yb5 3.9002(14) . ?
Yb1 Yb9 3.9005(14) . ?
Yb1 Yb4 3.9305(13) . ?
Yb2 O43 2.330(12) . ?
Yb2 O2 2.382(12) . ?
Yb2 O41 2.389(13) . ?
Yb2 O53 2.396(12) . ?
Yb2 O33 2.400(11) . ?
Yb2 O34 2.494(11) . ?
Yb2 O42 2.522(15) . ?
Yb2 N1 2.602(17) . ?
Yb2 O7 2.703(16) . ?
Yb2 Yb6 3.6495(14) . ?
Yb2 Yb4 3.6513(14) . ?
Yb3 O18 2.363(13) . ?
Yb3 O16 2.376(13) . ?
Yb3 O51 2.398(12) . ?
Yb3 O12 2.419(17) . ?
Yb3 O20 2.483(12) . ?
Yb3 O22 2.499(12) . ?
Yb3 O14 2.505(13) . ?
Yb3 O21 2.564(16) . ?
Yb3 O13 2.786(16) . ?
Yb3 C87 2.954(18) . ?
Yb3 C50 2.98(2) . ?
Yb3 Yb8 3.8359(15) . ?
Yb4 O20 2.362(12) . ?
Yb4 O15 2.369(16) . ?
Yb4 O33 2.375(11) . ?
Yb4 O40 2.423(16) . ?
Yb4 O2 2.453(13) . ?
Yb4 O19 2.468(14) . ?
Yb4 O18 2.534(13) . ?
Yb4 O1 2.604(13) . ?
Yb4 O41 2.607(14) . ?
Yb4 C58 2.86(2) . ?
Yb4 C64 2.97(2) . ?
Yb5 O31 2.325(11) . ?
Yb5 O37 2.333(14) . ?
Yb5 O39 2.388(15) . ?
Yb5 O25 2.405(12) . ?
Yb5 O50 2.432(11) . ?
Yb5 O30 2.450(15) . ?
Yb5 O24 2.468(12) . ?
Yb5 O32 2.480(15) . ?
Yb5 Yb9 3.8017(16) . ?
Yb5 Yb7 3.8846(15) . ?
Yb6 O34 2.371(12) . ?
Yb6 O52 2.389(13) . ?
Yb6 O53 2.445(13) . ?
Yb6 O28 2.448(16) . ?
Yb6 O23 2.454(13) . ?
Yb6 O26 2.458(14) . ?
Yb6 O43 2.464(12) . ?
Yb6 O24 2.559(12) . ?
Yb6 O44 2.664(14) . ?
Yb6 C74 2.92(2) . ?
Yb7 O36 2.323(16) . ?
Yb7 O30 2.343(13) . ?
Yb7 O51 2.362(12) . ?
Yb7 O35 2.373(12) . ?
Yb7 O50 2.404(12) . ?
Yb7 O46 2.407(14) . ?
Yb7 O11 2.438(13) . ?
Yb7 O49 2.464(14) . ?
Yb7 Yb9 3.9218(14) . ?
Yb7 Yb8 3.9597(15) . ?
Yb8 O51 2.371(12) . ?
Yb8 O13 2.401(18) . ?
Yb8 O8 2.405(16) . ?
Yb8 O47 2.417(14) . ?
Yb8 O10 2.480(17) . ?
Yb8 O45 2.480(15) . ?
Yb8 O9 2.500(17) . ?
Yb8 O11 2.566(15) . ?
Yb8 O14 2.654(14) . ?
Yb8 C48 2.78(2) . ?
Yb8 C52 2.88(2) . ?
Yb9 O5 2.286(16) . ?
Yb9 O31 2.361(12) . ?
Yb9 O48 2.361(16) . ?
Yb9 O38 2.381(15) . ?
Yb9 O30 2.410(15) . ?
Yb9 O29 2.416(18) . ?
Yb9 O35 2.440(11) . ?
Yb9 O6 2.620(17) . ?
N1 C8 1.28(3) . ?
N1 C9 1.45(3) . ?
N2 C30 1.35(4) . ?
N2 C31 1.38(4) . ?
N3 C77 1.27(3) . ?
N3 C76 1.48(5) . ?
N3 C75 1.50(4) . ?
O1 C2 1.38(3) . ?
O1 C1 1.48(2) . ?
O2 C7 1.30(2) . ?
O3 C12 1.38(3) . ?
O3 C16 1.43(4) . ?
O4 C20 1.44(4) . ?
O4 C23 1.45(4) . ?
O5 C37 1.38(3) . ?
O6 C36 1.44(3) . ?
O6 C38 1.45(4) . ?
O52 C85 1.21(3) . ?
O53 C84 1.29(2) . ?
O7 C79 1.43(2) . ?
O7 C78 1.45(3) . ?
O8 C48 1.29(3) . ?
O9 C48 1.16(3) . ?
O10 C52 1.23(3) . ?
O11 C52 1.29(2) . ?
O12 C50 1.35(3) . ?
O13 C50 1.20(3) . ?
O14 C54 1.27(2) . ?
O15 C54 1.27(2) . ?
O16 C60 1.20(3) . ?
O17 C60 1.35(3) . ?
O18 C58 1.24(3) . ?
O19 C58 1.23(3) . ?
O20 H20A 0.9800 . ?
O21 C87 1.26(2) . ?
O22 C87 1.36(2) . ?
O23 C74 1.21(3) . ?
O24 C74 1.35(2) . ?
O25 C70 1.18(2) . ?
O26 C70 1.28(3) . ?
O27 C68 1.23(2) . ?
O28 C68 1.25(3) . ?
O29 H29C 0.8501 . ?
O29 H29A 0.8199 . ?
O30 H30B 0.9800 . ?
O31 H31B 0.9800 . ?
O32 C77 1.28(3) . ?
O33 H33B 0.9800 . ?
O34 H34B 0.9800 . ?
O35 H35B 0.9800 . ?
O36 C66 1.29(3) . ?
O37 C66 1.28(3) . ?
O38 C72 1.29(3) . ?
O39 C72 1.27(3) . ?
O40 C64 1.29(3) . ?
O41 C64 1.33(2) . ?
O42 C46 1.19(3) . ?
O43 C45 1.39(2) . ?
O44 C40 1.35(2) . ?
O44 C39 1.36(3) . ?
O45 H45B 0.8501 . ?
O45 H45C 0.8500 . ?
O46 C56 1.21(3) . ?
O47 C56 1.31(3) . ?
O48 C62 1.13(3) . ?
O49 C62 1.44(3) . ?
O51 H51D 0.9800 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.43(3) . ?
C2 C7 1.49(3) . ?
C3 C4 1.35(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.27(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.42(3) . ?
C5 H5A 0.9300 . ?
C6 C7 1.40(3) . ?
C6 C8 1.41(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.39(3) . ?
C9 C14 1.48(3) . ?
C10 C11 1.41(3) . ?
C10 H10A 0.9300 . ?
C11 C12 1.32(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.41(4) . ?
C13 C14 1.48(4) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C16 C21 1.34(4) . ?
C16 C17 1.438(10) . ?
C17 C18 1.439(10) . ?
C17 H17A 0.9300 . ?
C18 C19 1.35(4) . ?
C18 H18A 0.9300 . ?
C19 C20 1.35(4) . ?
C19 H19A 0.9300 . ?
C20 C21 1.33(4) . ?
C21 H21A 0.9300 . ?
C23 C24 1.27(4) . ?
C23 C28 1.40(4) . ?
C24 C25 1.35(5) . ?
C24 H24A 0.9300 . ?
C25 C26 1.40(4) . ?
C25 H25A 0.9300 . ?
C26 C27 1.34(4) . ?
C26 C29 1.454(10) . ?
C27 C28 1.41(4) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 C30 1.428(10) . ?
C29 H29B 0.9300 . ?
C30 H30A 0.9300 . ?
C31 C32 1.35(4) . ?
C31 H31A 0.9300 . ?
C32 C33 1.41(4) . ?
C32 C37 1.42(4) . ?
C33 C34 1.41(5) . ?
C33 H33A 0.9300 . ?
C34 C35 1.42(4) . ?
C34 H34A 0.9300 . ?
C35 C36 1.39(4) . ?
C35 H35A 0.9300 . ?
C36 C37 1.32(4) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.39(3) . ?
C40 C45 1.47(3) . ?
C41 C42 1.31(4) . ?
C41 H41A 0.9300 . ?
C42 C43 1.37(4) . ?
C42 H42A 0.9300 . ?
C43 C44 1.34(3) . ?
C43 H43A 0.9300 . ?
C44 C45 1.40(3) . ?
C44 C46 1.51(3) . ?
C46 H46A 0.9300 . ?
C47 C48 1.55(4) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C49 C50 1.57(4) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C51 C52 1.445(10) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C53 C54 1.45(3) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C55 C56 1.542(10) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C57 C58 1.559(10) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C59 C60 1.459(10) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C61 C62 1.47(4) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C63 C64 1.44(3) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C65 C66 1.559(10) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C67 C68 1.44(3) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C69 C70 1.556(10) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C71 C72 1.550(10) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C73 C74 1.46(3) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 H77A 0.9300 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 C84 1.38(3) . ?
C79 C80 1.42(3) . ?
C80 C81 1.45(3) . ?
C80 H80A 0.9300 . ?
C81 C82 1.34(3) . ?
C81 H81A 0.9300 . ?
C82 C83 1.43(3) . ?
C82 H82A 0.9300 . ?
C83 C84 1.42(3) . ?
C83 C85 1.49(3) . ?
C85 H85A 0.9300 . ?
C86 C87 1.46(3) . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
O1W C1W 1.452(10) . ?
O1W H1W1 0.8200 . ?
C1W H1W4 0.9600 . ?
C1W H1W5 0.9600 . ?
C1W H1W6 0.9600 . ?

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
O22 Yb1 O27 81.4(4) . . ?
O22 Yb1 O34 143.7(4) . . ?
O27 Yb1 O34 80.2(4) . . ?
O22 Yb1 O50 131.5(4) . . ?
O27 Yb1 O50 141.4(4) . . ?
O34 Yb1 O50 79.5(4) . . ?
O22 Yb1 O35 74.3(4) . . ?
O27 Yb1 O35 112.6(4) . . ?
O34 Yb1 O35 141.9(4) . . ?
O50 Yb1 O35 68.5(4) . . ?
O22 Yb1 O33 74.4(4) . . ?
O27 Yb1 O33 81.4(4) . . ?
O34 Yb1 O33 72.1(4) . . ?
O50 Yb1 O33 122.1(4) . . ?
O35 Yb1 O33 143.1(4) . . ?
O22 Yb1 O31 124.3(4) . . ?
O27 Yb1 O31 77.6(4) . . ?
O34 Yb1 O31 81.5(4) . . ?
O50 Yb1 O31 67.2(4) . . ?
O35 Yb1 O31 67.6(4) . . ?
O33 Yb1 O31 148.6(4) . . ?
O22 Yb1 O20 68.8(4) . . ?
O27 Yb1 O20 141.9(4) . . ?
O34 Yb1 O20 110.2(4) . . ?
O50 Yb1 O20 76.3(4) . . ?
O35 Yb1 O20 82.4(4) . . ?
O33 Yb1 O20 68.3(4) . . ?
O31 Yb1 O20 139.0(4) . . ?
O22 Yb1 Yb7 96.6(3) . . ?
O27 Yb1 Yb7 145.2(3) . . ?
O34 Yb1 Yb7 116.1(3) . . ?
O50 Yb1 Yb7 36.6(3) . . ?
O35 Yb1 Yb7 36.0(3) . . ?
O33 Yb1 Yb7 131.9(3) . . ?
O31 Yb1 Yb7 75.0(3) . . ?
O20 Yb1 Yb7 64.5(3) . . ?
O22 Yb1 Yb5 148.4(3) . . ?
O27 Yb1 Yb5 105.2(3) . . ?
O34 Yb1 Yb5 67.3(3) . . ?
O50 Yb1 Yb5 36.4(3) . . ?
O35 Yb1 Yb5 74.6(3) . . ?
O33 Yb1 Yb5 136.8(3) . . ?
O31 Yb1 Yb5 34.1(3) . . ?
O20 Yb1 Yb5 112.7(3) . . ?
Yb7 Yb1 Yb5 60.12(3) . . ?
O22 Yb1 Yb9 92.4(3) . . ?
O27 Yb1 Yb9 84.5(3) . . ?
O34 Yb1 Yb9 116.5(3) . . ?
O50 Yb1 Yb9 75.9(3) . . ?
O35 Yb1 Yb9 36.7(3) . . ?
O33 Yb1 Yb9 161.9(3) . . ?
O31 Yb1 Yb9 35.0(3) . . ?
O20 Yb1 Yb9 118.9(3) . . ?
Yb7 Yb1 Yb9 60.75(3) . . ?
Yb5 Yb1 Yb9 58.33(3) . . ?
O22 Yb1 Yb4 74.0(3) . . ?
O27 Yb1 Yb4 115.1(3) . . ?
O34 Yb1 Yb4 86.0(3) . . ?
O50 Yb1 Yb4 95.8(3) . . ?
O35 Yb1 Yb4 116.5(3) . . ?
O33 Yb1 Yb4 34.5(3) . . ?
O31 Yb1 Yb4 160.4(3) . . ?
O20 Yb1 Yb4 34.8(3) . . ?
Yb7 Yb1 Yb4 97.34(3) . . ?
Yb5 Yb1 Yb4 126.54(3) . . ?
Yb9 Yb1 Yb4 153.23(3) . . ?
O43 Yb2 O2 143.7(4) . . ?
O43 Yb2 O41 99.7(5) . . ?
O2 Yb2 O41 74.3(5) . . ?
O43 Yb2 O53 67.0(4) . . ?
O2 Yb2 O53 140.3(5) . . ?
O41 Yb2 O53 136.7(4) . . ?
O43 Yb2 O33 141.6(4) . . ?
O2 Yb2 O33 70.7(4) . . ?
O41 Yb2 O33 68.8(4) . . ?
O53 Yb2 O33 95.7(4) . . ?
O43 Yb2 O34 71.3(4) . . ?
O2 Yb2 O34 132.5(4) . . ?
O41 Yb2 O34 66.8(4) . . ?
O53 Yb2 O34 69.9(4) . . ?
O33 Yb2 O34 70.5(4) . . ?
O43 Yb2 O42 71.4(5) . . ?
O2 Yb2 O42 72.9(5) . . ?
O41 Yb2 O42 70.6(5) . . ?
O53 Yb2 O42 133.0(5) . . ?
O33 Yb2 O42 131.0(4) . . ?
O34 Yb2 O42 115.9(4) . . ?
O43 Yb2 N1 90.6(5) . . ?
O2 Yb2 N1 73.2(5) . . ?
O41 Yb2 N1 137.4(5) . . ?
O53 Yb2 N1 85.4(5) . . ?
O33 Yb2 N1 123.3(5) . . ?
O34 Yb2 N1 153.5(5) . . ?
O42 Yb2 N1 74.0(5) . . ?
O43 Yb2 O7 123.1(4) . . ?
O2 Yb2 O7 80.1(5) . . ?
O41 Yb2 O7 133.4(5) . . ?
O53 Yb2 O7 60.5(4) . . ?
O33 Yb2 O7 66.2(4) . . ?
O34 Yb2 O7 107.7(4) . . ?
O42 Yb2 O7 136.3(5) . . ?
N1 Yb2 O7 65.6(5) . . ?
O43 Yb2 Yb6 41.8(3) . . ?
O2 Yb2 Yb6 172.5(3) . . ?
O41 Yb2 Yb6 100.5(3) . . ?
O53 Yb2 Yb6 41.6(3) . . ?
O33 Yb2 Yb6 102.4(3) . . ?
O34 Yb2 Yb6 40.1(3) . . ?
O42 Yb2 Yb6 111.0(3) . . ?
N1 Yb2 Yb6 113.9(4) . . ?
O7 Yb2 Yb6 100.2(3) . . ?
O43 Yb2 Yb4 145.2(3) . . ?
O2 Yb2 Yb4 41.7(3) . . ?
O41 Yb2 Yb4 45.4(3) . . ?
O53 Yb2 Yb4 135.5(3) . . ?
O33 Yb2 Yb4 39.9(3) . . ?
O34 Yb2 Yb4 90.9(3) . . ?
O42 Yb2 Yb4 91.5(4) . . ?
N1 Yb2 Yb4 114.2(4) . . ?
O7 Yb2 Yb4 90.5(3) . . ?
Yb6 Yb2 Yb4 130.86(3) . . ?
O43 Yb2 Yb1 106.5(3) . . ?
O2 Yb2 Yb1 102.0(3) . . ?
O41 Yb2 Yb1 61.9(3) . . ?
O53 Yb2 Yb1 81.9(3) . . ?
O33 Yb2 Yb1 35.3(3) . . ?
O34 Yb2 Yb1 35.2(3) . . ?
O42 Yb2 Yb1 131.5(4) . . ?
N1 Yb2 Yb1 152.5(4) . . ?
O7 Yb2 Yb1 87.0(3) . . ?
Yb6 Yb2 Yb1 70.52(3) . . ?
Yb4 Yb2 Yb1 62.26(2) . . ?
O18 Yb3 O16 143.4(5) . . ?
O18 Yb3 O51 142.1(4) . . ?
O16 Yb3 O51 71.1(5) . . ?
O18 Yb3 O12 86.1(5) . . ?
O16 Yb3 O12 90.1(6) . . ?
O51 Yb3 O12 115.1(5) . . ?
O18 Yb3 O20 73.1(4) . . ?
O16 Yb3 O20 119.8(5) . . ?
O51 Yb3 O20 74.0(4) . . ?
O12 Yb3 O20 149.7(5) . . ?
O18 Yb3 O22 78.4(4) . . ?
O16 Yb3 O22 76.7(5) . . ?
O51 Yb3 O22 105.2(4) . . ?
O12 Yb3 O22 130.7(5) . . ?
O20 Yb3 O22 67.1(4) . . ?
O18 Yb3 O14 81.9(5) . . ?
O16 Yb3 O14 133.0(5) . . ?
O51 Yb3 O14 72.4(4) . . ?
O12 Yb3 O14 79.6(5) . . ?
O20 Yb3 O14 76.0(4) . . ?
O22 Yb3 O14 141.8(4) . . ?
O18 Yb3 O21 71.6(5) . . ?
O16 Yb3 O21 72.0(5) . . ?
O51 Yb3 O21 140.5(5) . . ?
O12 Yb3 O21 78.3(5) . . ?
O20 Yb3 O21 114.0(4) . . ?
O22 Yb3 O21 52.4(4) . . ?
O14 Yb3 O21 146.4(5) . . ?
O18 Yb3 O13 124.7(5) . . ?
O16 Yb3 O13 77.2(5) . . ?
O51 Yb3 O13 65.1(5) . . ?
O12 Yb3 O13 50.1(5) . . ?
O20 Yb3 O13 127.2(5) . . ?
O22 Yb3 O13 153.9(4) . . ?
O14 Yb3 O13 61.1(5) . . ?
O21 Yb3 O13 118.8(5) . . ?
O18 Yb3 C87 73.5(5) . . ?
O16 Yb3 C87 72.1(6) . . ?
O51 Yb3 C87 125.7(5) . . ?
O12 Yb3 C87 103.4(5) . . ?
O20 Yb3 C87 91.7(5) . . ?
O22 Yb3 C87 27.3(5) . . ?
O14 Yb3 C87 154.9(5) . . ?
O21 Yb3 C87 25.1(5) . . ?
O13 Yb3 C87 139.2(5) . . ?
O18 Yb3 C50 107.0(6) . . ?
O16 Yb3 C50 82.7(6) . . ?
O51 Yb3 C50 88.8(6) . . ?
O12 Yb3 C50 26.3(6) . . ?
O20 Yb3 C50 143.4(5) . . ?
O22 Yb3 C50 149.5(5) . . ?
O14 Yb3 C50 68.0(6) . . ?
O21 Yb3 C50 99.9(6) . . ?
O13 Yb3 C50 23.8(6) . . ?
C87 Yb3 C50 124.0(6) . . ?
O18 Yb3 Yb8 125.4(3) . . ?
O16 Yb3 Yb8 90.4(4) . . ?
O51 Yb3 Yb8 36.2(3) . . ?
O12 Yb3 Yb8 85.3(4) . . ?
O20 Yb3 Yb8 89.1(3) . . ?
O22 Yb3 Yb8 140.8(3) . . ?
O14 Yb3 Yb8 43.5(3) . . ?
O21 Yb3 Yb8 155.7(4) . . ?
O13 Yb3 Yb8 38.6(4) . . ?
C87 Yb3 Yb8 160.2(4) . . ?
C50 Yb3 Yb8 60.3(5) . . ?
O20 Yb4 O15 81.1(5) . . ?
O20 Yb4 O33 71.1(4) . . ?
O15 Yb4 O33 149.7(5) . . ?
O20 Yb4 O40 89.2(5) . . ?
O15 Yb4 O40 73.6(6) . . ?
O33 Yb4 O40 116.9(4) . . ?
O20 Yb4 O2 137.0(4) . . ?
O15 Yb4 O2 140.1(5) . . ?
O33 Yb4 O2 69.9(4) . . ?
O40 Yb4 O2 92.5(5) . . ?
O20 Yb4 O19 121.3(5) . . ?
O15 Yb4 O19 91.2(6) . . ?
O33 Yb4 O19 92.9(5) . . ?
O40 Yb4 O19 143.8(5) . . ?
O2 Yb4 O19 78.3(5) . . ?
O20 Yb4 O18 72.1(4) . . ?
O15 Yb4 O18 71.4(5) . . ?
O33 Yb4 O18 88.3(4) . . ?
O40 Yb4 O18 142.4(5) . . ?
O2 Yb4 O18 123.5(4) . . ?
O19 Yb4 O18 50.6(4) . . ?
O20 Yb4 O1 156.5(4) . . ?
O15 Yb4 O1 78.0(5) . . ?
O33 Yb4 O1 131.3(4) . . ?
O40 Yb4 O1 74.6(5) . . ?
O2 Yb4 O1 62.2(4) . . ?
O19 Yb4 O1 70.1(5) . . ?
O18 Yb4 O1 110.6(4) . . ?
O20 Yb4 O41 78.6(4) . . ?
O15 Yb4 O41 121.2(5) . . ?
O33 Yb4 O41 65.6(4) . . ?
O40 Yb4 O41 51.7(4) . . ?
O2 Yb4 O41 69.4(4) . . ?
O19 Yb4 O41 145.6(5) . . ?
O18 Yb4 O41 145.9(4) . . ?
O1 Yb4 O41 103.3(4) . . ?
O20 Yb4 C58 97.6(6) . . ?
O15 Yb4 C58 77.9(7) . . ?
O33 Yb4 C58 93.5(6) . . ?
O40 Yb4 C58 149.3(6) . . ?
O2 Yb4 C58 102.2(6) . . ?
O19 Yb4 C58 25.3(6) . . ?
O18 Yb4 C58 25.6(6) . . ?
O1 Yb4 C58 88.6(6) . . ?
O41 Yb4 C58 158.9(6) . . ?
O20 Yb4 C64 83.1(5) . . ?
O15 Yb4 C64 96.8(6) . . ?
O33 Yb4 C64 91.8(5) . . ?
O40 Yb4 C64 25.2(5) . . ?
O2 Yb4 C64 80.7(5) . . ?
O19 Yb4 C64 155.4(5) . . ?
O18 Yb4 C64 153.8(5) . . ?
O1 Yb4 C64 88.8(5) . . ?
O41 Yb4 C64 26.5(5) . . ?
C58 Yb4 C64 174.5(6) . . ?
O20 Yb4 Yb2 97.1(3) . . ?
O15 Yb4 Yb2 161.1(5) . . ?
O33 Yb4 Yb2 40.4(3) . . ?
O40 Yb4 Yb2 87.6(4) . . ?
O2 Yb4 Yb2 40.2(3) . . ?
O19 Yb4 Yb2 105.5(4) . . ?
O18 Yb4 Yb2 126.2(3) . . ?
O1 Yb4 Yb2 99.1(3) . . ?
O41 Yb4 Yb2 40.7(3) . . ?
C58 Yb4 Yb2 120.8(5) . . ?
C64 Yb4 Yb2 64.3(4) . . ?
O31 Yb5 O37 143.9(5) . . ?
O31 Yb5 O39 88.0(5) . . ?
O37 Yb5 O39 95.4(6) . . ?
O31 Yb5 O25 109.6(4) . . ?
O37 Yb5 O25 87.1(5) . . ?
O39 Yb5 O25 146.0(5) . . ?
O31 Yb5 O50 68.4(4) . . ?
O37 Yb5 O50 87.6(5) . . ?
O39 Yb5 O50 140.9(5) . . ?
O25 Yb5 O50 73.0(4) . . ?
O31 Yb5 O30 69.3(5) . . ?
O37 Yb5 O30 77.0(5) . . ?
O39 Yb5 O30 74.7(5) . . ?
O25 Yb5 O30 138.2(4) . . ?
O50 Yb5 O30 68.0(4) . . ?
O31 Yb5 O24 69.4(4) . . ?
O37 Yb5 O24 146.8(5) . . ?
O39 Yb5 O24 82.4(5) . . ?
O25 Yb5 O24 77.4(4) . . ?
O50 Yb5 O24 114.9(4) . . ?
O30 Yb5 O24 132.9(4) . . ?
O31 Yb5 O32 140.7(5) . . ?
O37 Yb5 O32 73.5(6) . . ?
O39 Yb5 O32 73.0(6) . . ?
O25 Yb5 O32 75.2(5) . . ?
O50 Yb5 O32 143.7(5) . . ?
O30 Yb5 O32 133.4(5) . . ?
O24 Yb5 O32 74.1(5) . . ?
O31 Yb5 Yb9 36.1(3) . . ?
O37 Yb5 Yb9 114.5(4) . . ?
O39 Yb5 Yb9 65.8(4) . . ?
O25 Yb5 Yb9 142.5(3) . . ?
O50 Yb5 Yb9 77.5(3) . . ?
O30 Yb5 Yb9 38.2(3) . . ?
O24 Yb5 Yb9 94.9(3) . . ?
O32 Yb5 Yb9 138.5(4) . . ?
O31 Yb5 Yb7 75.5(3) . . ?
O37 Yb5 Yb7 69.5(4) . . ?
O39 Yb5 Yb7 109.4(4) . . ?
O25 Yb5 Yb7 103.3(3) . . ?
O50 Yb5 Yb7 36.3(3) . . ?
O30 Yb5 Yb7 35.0(3) . . ?
O24 Yb5 Yb7 142.5(3) . . ?
O32 Yb5 Yb7 143.0(4) . . ?
Yb9 Yb5 Yb7 61.35(3) . . ?
O31 Yb5 Yb1 36.1(3) . . ?
O37 Yb5 Yb1 122.9(4) . . ?
O39 Yb5 Yb1 123.2(4) . . ?
O25 Yb5 Yb1 81.8(3) . . ?
O50 Yb5 Yb1 35.6(3) . . ?
O30 Yb5 Yb1 75.5(3) . . ?
O24 Yb5 Yb1 84.1(3) . . ?
O32 Yb5 Yb1 151.2(4) . . ?
Yb9 Yb5 Yb1 60.84(3) . . ?
Yb7 Yb5 Yb1 59.36(2) . . ?
O34 Yb6 O52 139.8(4) . . ?
O34 Yb6 O53 71.2(4) . . ?
O52 Yb6 O53 70.8(4) . . ?
O34 Yb6 O28 81.4(4) . . ?
O52 Yb6 O28 75.5(5) . . ?
O53 Yb6 O28 73.1(4) . . ?
O34 Yb6 O23 135.3(4) . . ?
O52 Yb6 O23 75.0(5) . . ?
O53 Yb6 O23 142.7(4) . . ?
O28 Yb6 O23 84.6(5) . . ?
O34 Yb6 O26 84.9(4) . . ?
O52 Yb6 O26 132.7(5) . . ?
O53 Yb6 O26 135.3(4) . . ?
O28 Yb6 O26 141.0(5) . . ?
O23 Yb6 O26 79.9(5) . . ?
O34 Yb6 O43 71.2(4) . . ?
O52 Yb6 O43 103.1(5) . . ?
O53 Yb6 O43 64.2(4) . . ?
O28 Yb6 O43 134.6(4) . . ?
O23 Yb6 O43 139.9(5) . . ?
O26 Yb6 O43 72.6(5) . . ?
O34 Yb6 O24 84.0(4) . . ?
O52 Yb6 O24 118.7(4) . . ?
O53 Yb6 O24 140.1(4) . . ?
O28 Yb6 O24 72.7(4) . . ?
O23 Yb6 O24 51.2(4) . . ?
O26 Yb6 O24 69.6(4) . . ?
O43 Yb6 O24 136.2(4) . . ?
O34 Yb6 O44 129.7(4) . . ?
O52 Yb6 O44 71.4(5) . . ?
O53 Yb6 O44 101.9(4) . . ?
O28 Yb6 O44 146.2(5) . . ?
O23 Yb6 O44 80.3(5) . . ?
O26 Yb6 O44 65.2(5) . . ?
O43 Yb6 O44 61.9(4) . . ?
O24 Yb6 O44 117.9(4) . . ?
O34 Yb6 C74 111.4(5) . . ?
O52 Yb6 C74 94.6(5) . . ?
O53 Yb6 C74 148.3(6) . . ?
O28 Yb6 C74 76.1(6) . . ?
O23 Yb6 C74 23.9(5) . . ?
O26 Yb6 C74 75.3(6) . . ?
O43 Yb6 C74 147.4(6) . . ?
O24 Yb6 C74 27.4(5) . . ?
O44 Yb6 C74 99.5(6) . . ?
O34 Yb6 Yb2 42.7(3) . . ?
O52 Yb6 Yb2 108.2(3) . . ?
O53 Yb6 Yb2 40.6(3) . . ?
O28 Yb6 Yb2 97.1(3) . . ?
O23 Yb6 Yb2 176.7(3) . . ?
O26 Yb6 Yb2 97.1(3) . . ?
O43 Yb6 Yb2 39.1(3) . . ?
O24 Yb6 Yb2 126.6(3) . . ?
O44 Yb6 Yb2 99.6(3) . . ?
C74 Yb6 Yb2 154.0(4) . . ?
O36 Yb7 O30 77.5(6) . . ?
O36 Yb7 O51 143.6(5) . . ?
O30 Yb7 O51 137.9(5) . . ?
O36 Yb7 O35 142.9(5) . . ?
O30 Yb7 O35 68.3(5) . . ?
O51 Yb7 O35 73.1(4) . . ?
O36 Yb7 O50 86.4(5) . . ?
O30 Yb7 O50 70.3(4) . . ?
O51 Yb7 O50 110.8(4) . . ?
O35 Yb7 O50 68.9(4) . . ?
O36 Yb7 O46 80.6(5) . . ?
O30 Yb7 O46 135.4(5) . . ?
O51 Yb7 O46 76.2(5) . . ?
O35 Yb7 O46 114.0(5) . . ?
O50 Yb7 O46 70.1(4) . . ?
O36 Yb7 O11 76.7(5) . . ?
O30 Yb7 O11 134.9(5) . . ?
O51 Yb7 O11 70.4(5) . . ?
O35 Yb7 O11 138.9(5) . . ?
O50 Yb7 O11 143.0(4) . . ?
O46 Yb7 O11 74.7(5) . . ?
O36 Yb7 O49 111.1(5) . . ?
O30 Yb7 O49 82.9(5) . . ?
O51 Yb7 O49 73.8(5) . . ?
O35 Yb7 O49 79.4(4) . . ?
O50 Yb7 O49 144.1(4) . . ?
O46 Yb7 O49 141.5(5) . . ?
O11 Yb7 O49 72.8(5) . . ?
O36 Yb7 Yb1 122.5(4) . . ?
O30 Yb7 Yb1 77.4(3) . . ?
O51 Yb7 Yb1 81.8(3) . . ?
O35 Yb7 Yb1 36.6(3) . . ?
O50 Yb7 Yb1 36.3(3) . . ?
O46 Yb7 Yb1 82.6(3) . . ?
O11 Yb7 Yb1 147.5(4) . . ?
O49 Yb7 Yb1 115.9(3) . . ?
O36 Yb7 Yb5 68.6(4) . . ?
O30 Yb7 Yb5 36.8(4) . . ?
O51 Yb7 Yb5 142.3(3) . . ?
O35 Yb7 Yb5 75.3(3) . . ?
O50 Yb7 Yb5 36.8(3) . . ?
O46 Yb7 Yb5 98.9(3) . . ?
O11 Yb7 Yb5 145.3(4) . . ?
O49 Yb7 Yb5 119.6(3) . . ?
Yb1 Yb7 Yb5 60.52(2) . . ?
O36 Yb7 Yb9 112.4(4) . . ?
O30 Yb7 Yb9 35.0(4) . . ?
O51 Yb7 Yb9 103.1(3) . . ?
O35 Yb7 Yb9 36.0(3) . . ?
O50 Yb7 Yb9 75.3(3) . . ?
O46 Yb7 Yb9 142.2(3) . . ?
O11 Yb7 Yb9 141.6(3) . . ?
O49 Yb7 Yb9 69.1(3) . . ?
Yb1 Yb7 Yb9 60.20(3) . . ?
Yb5 Yb7 Yb9 58.28(3) . . ?
O36 Yb7 Yb8 110.7(4) . . ?
O30 Yb7 Yb8 160.7(4) . . ?
O51 Yb7 Yb8 33.3(3) . . ?
O35 Yb7 Yb8 106.3(3) . . ?
O50 Yb7 Yb8 126.4(3) . . ?
O46 Yb7 Yb8 63.9(3) . . ?
O11 Yb7 Yb8 38.8(4) . . ?
O49 Yb7 Yb8 77.8(3) . . ?
Yb1 Yb7 Yb8 109.85(3) . . ?
Yb5 Yb7 Yb8 162.12(3) . . ?
Yb9 Yb7 Yb8 132.57(4) . . ?
O51 Yb8 O13 72.1(5) . . ?
O51 Yb8 O8 152.9(5) . . ?
O13 Yb8 O8 94.2(6) . . ?
O51 Yb8 O47 90.6(5) . . ?
O13 Yb8 O47 135.1(5) . . ?
O8 Yb8 O47 82.9(6) . . ?
O51 Yb8 O10 119.4(5) . . ?
O13 Yb8 O10 150.1(6) . . ?
O8 Yb8 O10 84.2(6) . . ?
O47 Yb8 O10 74.5(5) . . ?
O51 Yb8 O45 75.6(5) . . ?
O13 Yb8 O45 79.2(6) . . ?
O8 Yb8 O45 125.7(6) . . ?
O47 Yb8 O45 137.4(6) . . ?
O10 Yb8 O45 77.8(6) . . ?
O51 Yb8 O9 139.8(5) . . ?
O13 Yb8 O9 77.0(6) . . ?
O8 Yb8 O9 52.5(6) . . ?
O47 Yb8 O9 129.6(5) . . ?
O10 Yb8 O9 78.5(6) . . ?
O45 Yb8 O9 73.7(5) . . ?
O51 Yb8 O11 68.1(4) . . ?
O13 Yb8 O11 132.2(5) . . ?
O8 Yb8 O11 132.6(6) . . ?
O47 Yb8 O11 71.1(5) . . ?
O10 Yb8 O11 51.4(5) . . ?
O45 Yb8 O11 66.3(5) . . ?
O9 Yb8 O11 120.2(5) . . ?
O51 Yb8 O14 70.1(4) . . ?
O13 Yb8 O14 64.3(5) . . ?
O8 Yb8 O14 83.0(5) . . ?
O47 Yb8 O14 70.8(5) . . ?
O10 Yb8 O14 144.2(5) . . ?
O45 Yb8 O14 135.7(5) . . ?
O9 Yb8 O14 117.9(5) . . ?
O11 Yb8 O14 121.9(4) . . ?
O51 Yb8 C48 156.9(6) . . ?
O13 Yb8 C48 84.9(7) . . ?
O8 Yb8 C48 27.8(7) . . ?
O47 Yb8 C48 107.9(7) . . ?
O10 Yb8 C48 79.9(7) . . ?
O45 Yb8 C48 98.2(7) . . ?
O9 Yb8 C48 24.7(7) . . ?
O11 Yb8 C48 130.4(6) . . ?
O14 Yb8 C48 102.4(6) . . ?
O51 Yb8 C52 94.6(5) . . ?
O13 Yb8 C52 151.2(6) . . ?
O8 Yb8 C52 107.1(6) . . ?
O47 Yb8 C52 68.4(6) . . ?
O10 Yb8 C52 25.1(6) . . ?
O45 Yb8 C52 72.7(6) . . ?
O9 Yb8 C52 100.5(6) . . ?
O11 Yb8 C52 26.5(5) . . ?
O14 Yb8 C52 136.1(6) . . ?
C48 Yb8 C52 104.9(7) . . ?
O51 Yb8 Yb3 36.7(3) . . ?
O13 Yb8 Yb3 46.3(4) . . ?
O8 Yb8 Yb3 117.7(4) . . ?
O47 Yb8 Yb3 95.9(4) . . ?
O10 Yb8 Yb3 155.3(4) . . ?
O45 Yb8 Yb3 96.0(4) . . ?
O9 Yb8 Yb3 123.2(4) . . ?
O11 Yb8 Yb3 104.1(3) . . ?
O14 Yb8 Yb3 40.5(3) . . ?
C48 Yb8 Yb3 124.8(5) . . ?
C52 Yb8 Yb3 130.2(4) . . ?
O5 Yb9 O31 74.5(5) . . ?
O5 Yb9 O48 141.5(5) . . ?
O31 Yb9 O48 143.9(5) . . ?
O5 Yb9 O38 77.4(6) . . ?
O31 Yb9 O38 100.1(5) . . ?
O48 Yb9 O38 91.2(6) . . ?
O5 Yb9 O30 129.9(5) . . ?
O31 Yb9 O30 69.4(4) . . ?
O48 Yb9 O30 80.6(5) . . ?
O38 Yb9 O30 76.0(5) . . ?
O5 Yb9 O29 80.1(6) . . ?
O31 Yb9 O29 103.0(5) . . ?
O48 Yb9 O29 87.6(6) . . ?
O38 Yb9 O29 142.0(6) . . ?
O30 Yb9 O29 140.7(5) . . ?
O5 Yb9 O35 128.7(5) . . ?
O31 Yb9 O35 68.4(4) . . ?
O48 Yb9 O35 81.7(5) . . ?
O38 Yb9 O35 142.2(5) . . ?
O30 Yb9 O35 66.2(5) . . ?
O29 Yb9 O35 75.1(5) . . ?
O5 Yb9 O6 64.1(6) . . ?
O31 Yb9 O6 138.6(5) . . ?
O48 Yb9 O6 77.5(5) . . ?
O38 Yb9 O6 70.2(6) . . ?
O30 Yb9 O6 138.9(6) . . ?
O29 Yb9 O6 72.5(6) . . ?
O35 Yb9 O6 141.9(5) . . ?
O5 Yb9 Yb5 93.3(4) . . ?
O31 Yb9 Yb5 35.5(3) . . ?
O48 Yb9 Yb5 119.5(4) . . ?
O38 Yb9 Yb5 75.1(4) . . ?
O30 Yb9 Yb5 38.9(3) . . ?
O29 Yb9 Yb5 136.7(4) . . ?
O35 Yb9 Yb5 76.4(3) . . ?
O6 Yb9 Yb5 141.7(4) . . ?
O5 Yb9 Yb1 94.8(4) . . ?
O31 Yb9 Yb1 36.4(3) . . ?
O48 Yb9 Yb1 117.9(4) . . ?
O38 Yb9 Yb1 134.8(4) . . ?
O30 Yb9 Yb1 75.8(3) . . ?
O29 Yb9 Yb1 77.1(4) . . ?
O35 Yb9 Yb1 36.2(3) . . ?
O6 Yb9 Yb1 145.3(5) . . ?
Yb5 Yb9 Yb1 60.83(2) . . ?
O5 Yb9 Yb7 148.9(4) . . ?
O31 Yb9 Yb7 74.4(3) . . ?
O48 Yb9 Yb7 69.6(4) . . ?
O38 Yb9 Yb7 108.0(4) . . ?
O30 Yb9 Yb7 33.9(3) . . ?
O29 Yb9 Yb7 107.0(4) . . ?
O35 Yb9 Yb7 34.9(3) . . ?
O6 Yb9 Yb7 147.0(4) . . ?
Yb5 Yb9 Yb7 60.37(3) . . ?
Yb1 Yb9 Yb7 59.04(2) . . ?
C8 N1 C9 114.9(19) . . ?
C8 N1 Yb2 127.5(15) . . ?
C9 N1 Yb2 117.5(13) . . ?
C30 N2 C31 121(3) . . ?
C77 N3 C76 126(3) . . ?
C77 N3 C75 116(3) . . ?
C76 N3 C75 118(3) . . ?
C2 O1 C1 118.4(15) . . ?
C2 O1 Yb4 119.5(12) . . ?
C1 O1 Yb4 119.8(10) . . ?
C7 O2 Yb2 133.3(12) . . ?
C7 O2 Yb4 126.4(12) . . ?
Yb2 O2 Yb4 98.1(4) . . ?
C12 O3 C16 126(2) . . ?
C20 O4 C23 114(2) . . ?
C37 O5 Yb9 124.0(14) . . ?
C36 O6 C38 116(2) . . ?
C36 O6 Yb9 112.9(14) . . ?
C38 O6 Yb9 130.9(18) . . ?
C85 O52 Yb6 133.7(14) . . ?
C84 O53 Yb2 127.9(11) . . ?
C84 O53 Yb6 133.5(11) . . ?
Yb2 O53 Yb6 97.9(4) . . ?
C79 O7 C78 113.7(16) . . ?
C79 O7 Yb2 117.6(10) . . ?
C78 O7 Yb2 127.4(14) . . ?
C48 O8 Yb8 92.2(14) . . ?
C48 O9 Yb8 91.0(16) . . ?
C52 O10 Yb8 96.2(12) . . ?
C52 O11 Yb7 158.4(15) . . ?
C52 O11 Yb8 90.6(12) . . ?
Yb7 O11 Yb8 104.6(5) . . ?
C50 O12 Yb3 100.9(14) . . ?
C50 O13 Yb8 151.5(16) . . ?
C50 O13 Yb3 87.3(15) . . ?
Yb8 O13 Yb3 95.1(5) . . ?
C54 O14 Yb3 126.2(12) . . ?
C54 O14 Yb8 136.5(12) . . ?
Yb3 O14 Yb8 96.0(5) . . ?
C54 O15 Yb4 141.8(13) . . ?
C60 O16 Yb3 140.2(16) . . ?
C58 O18 Yb3 161.9(14) . . ?
C58 O18 Yb4 92.1(13) . . ?
Yb3 O18 Yb4 105.9(4) . . ?
C58 O19 Yb4 95.5(14) . . ?
Yb4 O20 Yb3 107.6(4) . . ?
Yb4 O20 Yb1 108.1(5) . . ?
Yb3 O20 Yb1 106.1(4) . . ?
Yb4 O20 H20A 111.6 . . ?
Yb3 O20 H20A 111.6 . . ?
Yb1 O20 H20A 111.6 . . ?
C87 O21 Yb3 95.1(12) . . ?
C87 O22 Yb1 155.3(12) . . ?
C87 O22 Yb3 95.3(10) . . ?
Yb1 O22 Yb3 109.1(5) . . ?
C74 O23 Yb6 100.4(13) . . ?
C74 O24 Yb5 143.7(12) . . ?
C74 O24 Yb6 91.5(11) . . ?
Yb5 O24 Yb6 122.1(5) . . ?
C70 O25 Yb5 128.9(13) . . ?
C70 O26 Yb6 126.3(13) . . ?
C68 O27 Yb1 134.5(13) . . ?
C68 O28 Yb6 137.8(13) . . ?
Yb9 O29 H29C 109.5 . . ?
Yb9 O29 H29A 109.3 . . ?
H29C O29 H29A 109.8 . . ?
Yb7 O30 Yb9 111.2(6) . . ?
Yb7 O30 Yb5 108.3(5) . . ?
Yb9 O30 Yb5 102.9(5) . . ?
Yb7 O30 H30B 111.4 . . ?
Yb9 O30 H30B 111.4 . . ?
Yb5 O30 H30B 111.4 . . ?
Yb5 O31 Yb9 108.5(5) . . ?
Yb5 O31 Yb1 109.7(5) . . ?
Yb9 O31 Yb1 108.5(4) . . ?
Yb5 O31 H31B 110.0 . . ?
Yb9 O31 H31B 110.0 . . ?
Yb1 O31 H31B 110.0 . . ?
C77 O32 Yb5 125.2(17) . . ?
Yb4 O33 Yb2 99.8(4) . . ?
Yb4 O33 Yb1 110.3(4) . . ?
Yb2 O33 Yb1 109.7(4) . . ?
Yb4 O33 H33B 112.1 . . ?
Yb2 O33 H33B 112.1 . . ?
Yb1 O33 H33B 112.1 . . ?
Yb6 O34 Yb1 134.6(5) . . ?
Yb6 O34 Yb2 97.2(4) . . ?
Yb1 O34 Yb2 107.7(4) . . ?
Yb6 O34 H34B 104.7 . . ?
Yb1 O34 H34B 104.7 . . ?
Yb2 O34 H34B 104.7 . . ?
Yb7 O35 Yb1 107.4(5) . . ?
Yb7 O35 Yb9 109.1(5) . . ?
Yb1 O35 Yb9 107.1(4) . . ?
Yb7 O35 H35B 111.0 . . ?
Yb1 O35 H35B 111.0 . . ?
Yb9 O35 H35B 111.0 . . ?
C66 O36 Yb7 142.2(13) . . ?
C66 O37 Yb5 140.3(13) . . ?
C72 O38 Yb9 127.4(13) . . ?
C72 O39 Yb5 145.1(14) . . ?
C64 O40 Yb4 101.8(12) . . ?
C64 O41 Yb2 146.7(13) . . ?
C64 O41 Yb4 92.3(12) . . ?
Yb2 O41 Yb4 93.8(5) . . ?
C46 O42 Yb2 133.1(14) . . ?
C45 O43 Yb2 139.7(11) . . ?
C45 O43 Yb6 120.1(11) . . ?
Yb2 O43 Yb6 99.1(4) . . ?
C40 O44 C39 117.4(18) . . ?
C40 O44 Yb6 118.1(11) . . ?
C39 O44 Yb6 124.4(15) . . ?
Yb8 O45 H45B 109.5 . . ?
Yb8 O45 H45C 109.5 . . ?
H45B O45 H45C 108.2 . . ?
C56 O46 Yb7 133.8(14) . . ?
C56 O47 Yb8 126.0(13) . . ?
C62 O48 Yb9 141.3(17) . . ?
C62 O49 Yb7 132.7(14) . . ?
Yb1 O50 Yb7 107.1(4) . . ?
Yb1 O50 Yb5 108.0(4) . . ?
Yb7 O50 Yb5 106.9(4) . . ?
Yb7 O51 Yb8 113.6(5) . . ?
Yb7 O51 Yb3 131.9(5) . . ?
Yb8 O51 Yb3 107.1(4) . . ?
Yb7 O51 H51D 99.0 . . ?
Yb8 O51 H51D 99.0 . . ?
Yb3 O51 H51D 99.0 . . ?
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 . . ?
O1 C2 C3 129(2) . . ?
O1 C2 C7 112.5(17) . . ?
C3 C2 C7 119(2) . . ?
C4 C3 C2 118(2) . . ?
C4 C3 H3A 121.2 . . ?
C2 C3 H3A 121.2 . . ?
C5 C4 C3 123(3) . . ?
C5 C4 H4A 118.5 . . ?
C3 C4 H4A 118.5 . . ?
C4 C5 C6 125(3) . . ?
C4 C5 H5A 117.5 . . ?
C6 C5 H5A 117.5 . . ?
C7 C6 C8 127(2) . . ?
C7 C6 C5 116(2) . . ?
C8 C6 C5 117(2) . . ?
O2 C7 C6 125.0(19) . . ?
O2 C7 C2 116.8(19) . . ?
C6 C7 C2 118.1(19) . . ?
N1 C8 C6 128(2) . . ?
N1 C8 H8A 116.0 . . ?
C6 C8 H8A 116.0 . . ?
C10 C9 N1 120(2) . . ?
C10 C9 C14 123(2) . . ?
N1 C9 C14 117(2) . . ?
C9 C10 C11 120(3) . . ?
C9 C10 H10A 120.1 . . ?
C11 C10 H10A 120.1 . . ?
C12 C11 C10 123(3) . . ?
C12 C11 H11A 118.6 . . ?
C10 C11 H11A 118.6 . . ?
C11 C12 O3 124(3) . . ?
C11 C12 C13 120(3) . . ?
O3 C12 C13 116(2) . . ?
C12 C13 C14 123(2) . . ?
C12 C13 H13A 118.3 . . ?
C14 C13 H13A 118.3 . . ?
C13 C14 C9 112(2) . . ?
C13 C14 H14A 124.2 . . ?
C9 C14 H14A 124.2 . . ?
C21 C16 O3 122(2) . . ?
C21 C16 C17 125(3) . . ?
O3 C16 C17 113(3) . . ?
C16 C17 C18 109(3) . . ?
C16 C17 H17A 125.3 . . ?
C18 C17 H17A 125.3 . . ?
C19 C18 C17 125(3) . . ?
C19 C18 H18A 117.3 . . ?
C17 C18 H18A 117.3 . . ?
C20 C19 C18 118(3) . . ?
C20 C19 H19A 121.0 . . ?
C18 C19 H19A 121.0 . . ?
C21 C20 C19 123(3) . . ?
C21 C20 O4 127(3) . . ?
C19 C20 O4 111(3) . . ?
C20 C21 C16 119(3) . . ?
C20 C21 H21A 120.3 . . ?
C16 C21 H21A 120.3 . . ?
C24 C23 C28 121(3) . . ?
C24 C23 O4 124(3) . . ?
C28 C23 O4 115(3) . . ?
C23 C24 C25 121(4) . . ?
C23 C24 H24A 119.6 . . ?
C25 C24 H24A 119.6 . . ?
C24 C25 C26 121(3) . . ?
C24 C25 H25A 119.5 . . ?
C26 C25 H25A 119.5 . . ?
C27 C26 C25 118(3) . . ?
C27 C26 C29 128(3) . . ?
C25 C26 C29 113(2) . . ?
C26 C27 C28 119(3) . . ?
C26 C27 H27A 120.6 . . ?
C28 C27 H27A 120.6 . . ?
C23 C28 C27 119(3) . . ?
C23 C28 H28A 120.3 . . ?
C27 C28 H28A 120.3 . . ?
C30 C29 C26 115(2) . . ?
C30 C29 H29B 122.3 . . ?
C26 C29 H29B 122.3 . . ?
N2 C30 C29 117(2) . . ?
N2 C30 H30A 121.5 . . ?
C29 C30 H30A 121.5 . . ?
C32 C31 N2 132(3) . . ?
C32 C31 H31A 113.8 . . ?
N2 C31 H31A 113.8 . . ?
C31 C32 C33 120(3) . . ?
C31 C32 C37 125(2) . . ?
C33 C32 C37 115(3) . . ?
C32 C33 C34 124(3) . . ?
C32 C33 H33A 118.1 . . ?
C34 C33 H33A 118.1 . . ?
C33 C34 C35 117(3) . . ?
C33 C34 H34A 121.3 . . ?
C35 C34 H34A 121.3 . . ?
C36 C35 C34 115(3) . . ?
C36 C35 H35A 122.4 . . ?
C34 C35 H35A 122.4 . . ?
C37 C36 C35 127(3) . . ?
C37 C36 O6 113(2) . . ?
C35 C36 O6 120(2) . . ?
C36 C37 O5 121(2) . . ?
C36 C37 C32 119(2) . . ?
O5 C37 C32 116(2) . . ?
O6 C38 H38A 109.5 . . ?
O6 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O6 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O44 C39 H39A 109.5 . . ?
O44 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O44 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O44 C40 C41 127.3(19) . . ?
O44 C40 C45 112.7(17) . . ?
C41 C40 C45 119.7(19) . . ?
C42 C41 C40 117(3) . . ?
C42 C41 H41A 121.5 . . ?
C40 C41 H41A 121.5 . . ?
C41 C42 C43 126(3) . . ?
C41 C42 H42A 117.1 . . ?
C43 C42 H42A 117.1 . . ?
C44 C43 C42 119(3) . . ?
C44 C43 H43A 120.3 . . ?
C42 C43 H43A 120.3 . . ?
C43 C44 C45 121(2) . . ?
C43 C44 C46 122(2) . . ?
C45 C44 C46 117.9(18) . . ?
O43 C45 C44 125.3(18) . . ?
O43 C45 C40 117.7(17) . . ?
C44 C45 C40 116.8(18) . . ?
O42 C46 C44 132(2) . . ?
O42 C46 H46A 113.8 . . ?
C44 C46 H46A 113.8 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O9 C48 O8 124(2) . . ?
O9 C48 C47 120(3) . . ?
O8 C48 C47 115(2) . . ?
O9 C48 Yb8 64.2(14) . . ?
O8 C48 Yb8 60.0(12) . . ?
C47 C48 Yb8 170(2) . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O13 C50 O12 122(2) . . ?
O13 C50 C49 123(2) . . ?
O12 C50 C49 115(2) . . ?
O13 C50 Yb3 68.9(14) . . ?
O12 C50 Yb3 52.8(11) . . ?
C49 C50 Yb3 167.3(17) . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O10 C52 O11 120.8(19) . . ?
O10 C52 C51 119(2) . . ?
O11 C52 C51 120(2) . . ?
O10 C52 Yb8 58.8(11) . . ?
O11 C52 Yb8 62.9(10) . . ?
C51 C52 Yb8 167(2) . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O15 C54 O14 125.2(18) . . ?
O15 C54 C53 114.6(19) . . ?
O14 C54 C53 118.5(18) . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O46 C56 O47 127(2) . . ?
O46 C56 C55 121(2) . . ?
O47 C56 C55 111(2) . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O19 C58 O18 120(2) . . ?
O19 C58 C57 121(2) . . ?
O18 C58 C57 119(2) . . ?
O19 C58 Yb4 59.1(12) . . ?
O18 C58 Yb4 62.3(11) . . ?
C57 C58 Yb4 168.7(19) . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O16 C60 O17 121(2) . . ?
O16 C60 C59 126(2) . . ?
O17 C60 C59 111(2) . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O48 C62 O49 120(2) . . ?
O48 C62 C61 127(3) . . ?
O49 C62 C61 107(2) . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O40 C64 O41 114.2(19) . . ?
O40 C64 C63 127.2(19) . . ?
O41 C64 C63 118(2) . . ?
O40 C64 Yb4 53.0(11) . . ?
O41 C64 Yb4 61.3(11) . . ?
C63 C64 Yb4 174.0(16) . . ?
C66 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C66 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O37 C66 O36 119.4(17) . . ?
O37 C66 C65 122(2) . . ?
O36 C66 C65 118(2) . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C68 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O27 C68 O28 125.4(18) . . ?
O27 C68 C67 116(2) . . ?
O28 C68 C67 118.6(19) . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O25 C70 O26 129.3(17) . . ?
O25 C70 C69 118.8(19) . . ?
O26 C70 C69 111.6(19) . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O39 C72 O38 122.3(18) . . ?
O39 C72 C71 110(2) . . ?
O38 C72 C71 128(2) . . ?
C74 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C74 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O23 C74 O24 116.3(19) . . ?
O23 C74 C73 126(2) . . ?
O24 C74 C73 118(2) . . ?
O23 C74 Yb6 55.7(11) . . ?
O24 C74 Yb6 61.1(10) . . ?
C73 C74 Yb6 175.1(19) . . ?
N3 C75 H75A 109.5 . . ?
N3 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
N3 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N3 C76 H76A 109.5 . . ?
N3 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
N3 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N3 C77 O32 124(3) . . ?
N3 C77 H77A 118.1 . . ?
O32 C77 H77A 118.1 . . ?
O7 C78 H78A 109.5 . . ?
O7 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
O7 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C84 C79 C80 128.9(18) . . ?
C84 C79 O7 110.2(15) . . ?
C80 C79 O7 120.9(17) . . ?
C79 C80 C81 110(2) . . ?
C79 C80 H80A 124.8 . . ?
C81 C80 H80A 124.8 . . ?
C82 C81 C80 125(2) . . ?
C82 C81 H81A 117.3 . . ?
C80 C81 H81A 117.3 . . ?
C81 C82 C83 120(2) . . ?
C81 C82 H82A 120.2 . . ?
C83 C82 H82A 120.2 . . ?
C84 C83 C82 120.3(19) . . ?
C84 C83 C85 122.6(18) . . ?
C82 C83 C85 117.0(18) . . ?
O53 C84 C79 122.5(16) . . ?
O53 C84 C83 122.1(17) . . ?
C79 C84 C83 115.4(17) . . ?
O52 C85 C83 126(2) . . ?
O52 C85 H85A 116.8 . . ?
C83 C85 H85A 116.8 . . ?
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 . . ?
O21 C87 O22 117.2(17) . . ?
O21 C87 C86 124.2(19) . . ?
O22 C87 C86 118.5(18) . . ?
O21 C87 Yb3 59.8(10) . . ?
O22 C87 Yb3 57.4(8) . . ?
C86 C87 Yb3 175.9(16) . . ?
C1W O1W H1W1 109.5 . . ?
O1W C1W H1W4 109.5 . . ?
O1W C1W H1W5 109.5 . . ?
H1W4 C1W H1W5 109.5 . . ?
O1W C1W H1W6 109.5 . . ?
H1W4 C1W H1W6 109.5 . . ?
H1W5 C1W H1W6 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         4.057
_refine_diff_density_min         -5.522
_refine_diff_density_rms         0.777
_exptl_crystal_recrystallization_method 'Vapour deposition'
_chemical_properties_physical    Heat-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cluster-2
_database_code_depnum_ccdc_archive 'CCDC 1860702'
_audit_update_record             
;
2018-08-07 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        Cluster-2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H62 Er2 N4 O25 Zn2'
_chemical_formula_weight         1800.48

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.4138(6)
_cell_length_b                   20.8671(8)
_cell_length_c                   22.3967(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.928(2)
_cell_angle_gamma                90.00
_cell_volume                     8449.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    190(1)
_cell_measurement_reflns_used    7532
_cell_measurement_theta_min      1.3175
_cell_measurement_theta_max      27.5093

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3576
_exptl_absorpt_coefficient_mu    2.596
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7255
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
'DENZO and Scalepack (Otwinoski and Minor, 1997)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      190(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 13.6612
_diffrn_reflns_number            26551
_diffrn_reflns_av_R_equivalents  0.1414
_diffrn_reflns_av_sigmaI/netI    0.1202
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         25.00
_reflns_number_total             14219
_reflns_number_gt                8109
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14219
_refine_ls_number_parameters     919
_refine_ls_number_restraints     620
_refine_ls_R_factor_all          0.2123
_refine_ls_R_factor_gt           0.0989
_refine_ls_wR_factor_ref         0.2399
_refine_ls_wR_factor_gt          0.2006
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_restrained_S_all      1.162
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001

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
Er1 Er 1.17416(4) 0.44114(4) 0.82632(5) 0.0624(4) Uani 1 1 d U . .
Er2 Er 0.33102(4) 0.38419(4) 0.19565(5) 0.0581(4) Uani 1 1 d U . .
Zn1 Zn 1.01093(9) 0.45094(8) 0.72263(10) 0.0400(6) Uani 1 1 d U . .
Zn2 Zn 0.49525(9) 0.41066(7) 0.29367(10) 0.0376(6) Uani 1 1 d U . .
N1 N 0.9368(6) 0.3792(4) 0.6854(6) 0.025(3) Uani 1 1 d U . .
N2 N 0.5142(6) 0.4845(5) 0.3582(7) 0.031(3) Uani 1 1 d U . .
N3 N 0.9939(6) 0.5137(5) 0.6479(6) 0.028(3) Uani 1 1 d U . .
N4 N 0.5729(5) 0.3447(4) 0.3382(6) 0.020(3) Uani 1 1 d U . .
O1 O 1.2088(6) 0.3247(4) 0.7995(6) 0.045(3) Uani 1 1 d U . .
O2 O 1.0859(5) 0.3841(4) 0.7598(5) 0.028(3) Uani 1 1 d U . .
O3 O 0.6432(5) 0.4429(5) 0.6012(6) 0.042(3) Uani 1 1 d U . .
O4 O 0.3961(5) 0.4604(4) 0.2631(5) 0.030(3) Uani 1 1 d U . .
O5 O 0.3055(6) 0.5017(5) 0.1689(6) 0.046(3) Uani 1 1 d U . .
O6 O 1.1983(6) 0.5622(5) 0.8333(7) 0.057(4) Uani 1 1 d U . .
O7 O 1.1096(5) 0.5057(4) 0.7473(5) 0.044(3) Uani 1 1 d U . .
O8 O 0.8646(6) 0.4296(5) 0.4160(6) 0.054(3) Uani 1 1 d U . .
O9 O 0.4226(5) 0.3384(4) 0.2700(5) 0.032(3) Uani 1 1 d U . .
O10 O 0.3035(5) 0.2703(4) 0.2417(5) 0.032(3) Uani 1 1 d U . .
O11 O 1.2535(7) 0.4446(5) 0.7527(7) 0.061(4) Uani 1 1 d U . .
O12 O 1.3084(5) 0.4350(5) 0.8496(7) 0.051(3) Uani 1 1 d U . .
O13 O 1.2021(7) 0.4573(6) 0.9387(7) 0.072(4) Uani 1 1 d U . .
O14 O 1.1524(6) 0.3665(6) 0.9042(7) 0.065(4) Uani 1 1 d U . .
O15 O 1.0639(6) 0.4778(5) 0.8587(6) 0.056(3) Uani 1 1 d U . .
O16 O 0.9662(5) 0.4899(4) 0.7880(5) 0.033(3) Uani 1 1 d U . .
O17 O 0.5370(5) 0.4383(4) 0.2235(5) 0.031(3) Uani 1 1 d U . .
O18 O 0.4353(6) 0.4127(5) 0.1569(6) 0.053(3) Uani 1 1 d U . .
O19 O 0.3420(6) 0.2957(5) 0.1251(6) 0.051(3) Uani 1 1 d U . .
O20 O 0.2918(6) 0.3841(4) 0.0892(6) 0.051(3) Uani 1 1 d U . .
O21 O 0.1964(6) 0.3776(5) 0.1767(7) 0.053(4) Uani 1 1 d U . .
O22 O 0.2540(6) 0.3977(5) 0.2714(6) 0.056(3) Uani 1 1 d U . .
C1 C 1.2689(8) 0.2878(8) 0.8303(9) 0.055(5) Uani 1 1 d U . .
H1A H 1.2880 0.2617 0.8015 0.082 Uiso 1 1 calc R . .
H1B H 1.2524 0.2608 0.8598 0.082 Uiso 1 1 calc R . .
H1C H 1.3071 0.3159 0.8505 0.082 Uiso 1 1 calc R . .
C2 C 1.1583(7) 0.2933(6) 0.7573(7) 0.026(3) Uani 1 1 d U . .
C3 C 1.1692(8) 0.2311(6) 0.7389(8) 0.039(4) Uani 1 1 d U . .
H3A H 1.2138 0.2096 0.7511 0.047 Uiso 1 1 calc R . .
C4 C 1.1112(9) 0.2039(7) 0.7022(8) 0.045(4) Uani 1 1 d U . .
H4A H 1.1181 0.1619 0.6905 0.054 Uiso 1 1 calc R . .
C5 C 1.0413(8) 0.2308(6) 0.6792(8) 0.038(4) Uani 1 1 d U . .
H5A H 1.0047 0.2087 0.6528 0.046 Uiso 1 1 calc R . .
C6 C 1.0303(8) 0.2956(6) 0.6995(7) 0.029(4) Uani 1 1 d U . .
C7 C 1.0912(7) 0.3266(6) 0.7357(8) 0.034(4) Uani 1 1 d U . .
C8 C 0.9596(8) 0.3219(6) 0.6819(7) 0.029(4) Uani 1 1 d U . .
H8A H 0.9233 0.2928 0.6649 0.035 Uiso 1 1 calc R . .
C9 C 0.8633(8) 0.3935(6) 0.6621(8) 0.026(4) Uani 1 1 d U . .
C10 C 0.8237(8) 0.3703(6) 0.6125(8) 0.035(4) Uani 1 1 d U . .
H10A H 0.8481 0.3445 0.5888 0.041 Uiso 1 1 calc R . .
C11 C 0.7509(9) 0.3800(7) 0.5921(9) 0.048(5) Uani 1 1 d U . .
H11A H 0.7244 0.3559 0.5604 0.058 Uiso 1 1 calc R . .
C12 C 0.7167(9) 0.4282(7) 0.6209(9) 0.040(4) Uani 1 1 d U . .
C13 C 0.7540(8) 0.4560(6) 0.6720(8) 0.031(4) Uani 1 1 d U . .
H13A H 0.7316 0.4870 0.6922 0.037 Uiso 1 1 calc R . .
C14 C 0.8251(8) 0.4377(6) 0.6931(9) 0.038(4) Uani 1 1 d U . .
H14A H 0.8498 0.4550 0.7296 0.046 Uiso 1 1 calc R . .
C15 C 0.6177(8) 0.4516(7) 0.5398(9) 0.037(4) Uani 1 1 d U . .
C16 C 0.5534(9) 0.4192(7) 0.5096(9) 0.045(4) Uani 1 1 d U . .
H16A H 0.5329 0.3888 0.5319 0.054 Uiso 1 1 calc R . .
C17 C 0.5209(8) 0.4280(6) 0.4539(8) 0.032(4) Uani 1 1 d U . .
H17A H 0.4776 0.4060 0.4380 0.039 Uiso 1 1 calc R . .
C18 C 0.5533(7) 0.4733(6) 0.4157(8) 0.027(4) Uani 1 1 d U . .
C19 C 0.6127(8) 0.5047(7) 0.4459(8) 0.036(4) Uani 1 1 d U . .
H19A H 0.6328 0.5360 0.4243 0.043 Uiso 1 1 calc R . .
C20 C 0.6458(8) 0.4960(7) 0.5035(9) 0.046(4) Uani 1 1 d U . .
H20A H 0.6879 0.5195 0.5195 0.055 Uiso 1 1 calc R . .
C21 C 0.4989(7) 0.5425(6) 0.3415(8) 0.030(4) Uani 1 1 d U . .
H21A H 0.5206 0.5747 0.3677 0.036 Uiso 1 1 calc R . .
C22 C 0.4532(8) 0.5617(6) 0.2879(9) 0.036(4) Uani 1 1 d U . .
C23 C 0.4535(8) 0.6293(6) 0.2709(8) 0.033(4) Uani 1 1 d U . .
H23A H 0.4846 0.6587 0.2944 0.039 Uiso 1 1 calc R . .
C24 C 0.4054(8) 0.6478(7) 0.2181(8) 0.039(4) Uani 1 1 d U . .
H24A H 0.4069 0.6903 0.2062 0.047 Uiso 1 1 calc R . .
C25 C 0.3566(9) 0.6085(7) 0.1827(9) 0.050(5) Uani 1 1 d U . .
H25A H 0.3270 0.6237 0.1472 0.060 Uiso 1 1 calc R . .
C26 C 0.3515(9) 0.5456(7) 0.2003(9) 0.042(4) Uani 1 1 d U . .
C27 C 0.4015(7) 0.5229(6) 0.2493(8) 0.030(4) Uani 1 1 d U . .
C28 C 0.2446(9) 0.5265(8) 0.1237(10) 0.060(5) Uani 1 1 d U . .
H28A H 0.2239 0.5635 0.1397 0.091 Uiso 1 1 calc R . .
H28B H 0.2072 0.4941 0.1139 0.091 Uiso 1 1 calc R . .
H28C H 0.2625 0.5382 0.0876 0.091 Uiso 1 1 calc R . .
C29 C 1.2552(11) 0.5866(9) 0.8758(11) 0.074(6) Uani 1 1 d U . .
H29A H 1.2810 0.6186 0.8572 0.111 Uiso 1 1 calc R . .
H29B H 1.2888 0.5527 0.8914 0.111 Uiso 1 1 calc R . .
H29C H 1.2357 0.6054 0.9085 0.111 Uiso 1 1 calc R . .
C30 C 1.1473(10) 0.6003(8) 0.7955(9) 0.049(5) Uani 1 1 d U . .
C31 C 1.1502(9) 0.6650(8) 0.8020(9) 0.052(5) Uani 1 1 d U . .
H31A H 1.1835 0.6854 0.8324 0.062 Uiso 1 1 calc R . .
C32 C 1.0987(9) 0.6985(8) 0.7588(9) 0.052(5) Uani 1 1 d U . .
H32A H 1.0964 0.7428 0.7621 0.063 Uiso 1 1 calc R . .
C33 C 1.0523(8) 0.6694(6) 0.7130(8) 0.039(4) Uani 1 1 d U . .
H33A H 1.0185 0.6937 0.6861 0.047 Uiso 1 1 calc R . .
C34 C 1.0549(9) 0.6005(7) 0.7051(9) 0.046(5) Uani 1 1 d U . .
C35 C 1.1051(7) 0.5670(6) 0.7506(8) 0.027(4) Uani 1 1 d U . .
C36 C 1.0105(8) 0.5724(6) 0.6563(8) 0.033(4) Uani 1 1 d U . .
H36A H 0.9897 0.6000 0.6250 0.040 Uiso 1 1 calc R . .
C37 C 0.9531(7) 0.4926(6) 0.5889(7) 0.026(4) Uani 1 1 d U . .
C38 C 0.8884(8) 0.5162(7) 0.5598(9) 0.042(4) Uani 1 1 d U . .
H38A H 0.8647 0.5471 0.5792 0.051 Uiso 1 1 calc R . .
C39 C 0.8554(8) 0.4963(7) 0.5017(9) 0.048(5) Uani 1 1 d U . .
H39A H 0.8122 0.5153 0.4810 0.057 Uiso 1 1 calc R . .
C40 C 0.8889(8) 0.4473(7) 0.4759(9) 0.035(4) Uani 1 1 d U . .
C41 C 0.9540(9) 0.4182(7) 0.5087(8) 0.039(4) Uani 1 1 d U . .
H41A H 0.9750 0.3834 0.4923 0.047 Uiso 1 1 calc R . .
C42 C 0.9853(7) 0.4415(6) 0.5640(8) 0.033(4) Uani 1 1 d U . .
H42A H 1.0285 0.4232 0.5854 0.039 Uiso 1 1 calc R . .
C43 C 0.7883(9) 0.4077(8) 0.3978(9) 0.045(5) Uani 1 1 d U . .
C44 C 0.7597(8) 0.3699(7) 0.4383(9) 0.046(4) Uani 1 1 d U . .
H44A H 0.7863 0.3597 0.4767 0.055 Uiso 1 1 calc R . .
C45 C 0.6860(7) 0.3475(6) 0.4166(7) 0.028(4) Uani 1 1 d U . .
H45A H 0.6643 0.3197 0.4405 0.034 Uiso 1 1 calc R . .
C46 C 0.6476(7) 0.3659(6) 0.3627(8) 0.030(4) Uani 1 1 d U . .
C47 C 0.6812(8) 0.4085(7) 0.3219(9) 0.042(4) Uani 1 1 d U . .
H47A H 0.6553 0.4207 0.2838 0.051 Uiso 1 1 calc R . .
C48 C 0.7545(8) 0.4295(6) 0.3441(9) 0.037(4) Uani 1 1 d U . .
H48A H 0.7781 0.4576 0.3217 0.044 Uiso 1 1 calc R . .
C49 C 0.5562(7) 0.2867(6) 0.3489(7) 0.028(4) Uani 1 1 d U . .
H49A H 0.5946 0.2613 0.3691 0.033 Uiso 1 1 calc R . .
C50 C 0.4888(8) 0.2579(6) 0.3340(8) 0.032(4) Uani 1 1 d U . .
C51 C 0.4811(8) 0.1920(7) 0.3565(9) 0.048(4) Uani 1 1 d U . .
H51A H 0.5213 0.1727 0.3813 0.058 Uiso 1 1 calc R . .
C52 C 0.4171(9) 0.1596(7) 0.3419(9) 0.050(5) Uani 1 1 d U . .
H52A H 0.4146 0.1188 0.3580 0.060 Uiso 1 1 calc R . .
C53 C 0.3541(8) 0.1839(6) 0.3038(8) 0.039(4) Uani 1 1 d U . .
H53A H 0.3108 0.1603 0.2926 0.046 Uiso 1 1 calc R . .
C54 C 0.3614(7) 0.2456(6) 0.2845(8) 0.030(4) Uani 1 1 d U . .
C55 C 0.4246(8) 0.2822(6) 0.2956(8) 0.032(4) Uani 1 1 d U . .
C56 C 0.2395(7) 0.2343(6) 0.2155(8) 0.038(4) Uani 1 1 d U . .
H56A H 0.2292 0.2031 0.2443 0.057 Uiso 1 1 calc R . .
H56B H 0.2483 0.2128 0.1796 0.057 Uiso 1 1 calc R . .
H56C H 0.1980 0.2626 0.2049 0.057 Uiso 1 1 calc R . .
C57 C 1.3808(10) 0.4163(9) 0.7763(10) 0.067(6) Uani 1 1 d U . .
H57A H 1.3963 0.4507 0.7531 0.101 Uiso 1 1 calc R . .
H57B H 1.3704 0.3791 0.7510 0.101 Uiso 1 1 calc R . .
H57C H 1.4194 0.4067 0.8103 0.101 Uiso 1 1 calc R . .
C58 C 1.3127(11) 0.4358(8) 0.7987(12) 0.050(5) Uani 1 1 d U . .
C59 C 1.1322(12) 0.4093(12) 0.9960(10) 0.099(8) Uani 1 1 d DU . .
H59A H 1.1687 0.4060 1.0327 0.149 Uiso 1 1 calc R . .
H59B H 1.0994 0.3731 0.9931 0.149 Uiso 1 1 calc R . .
H59C H 1.1044 0.4481 0.9968 0.149 Uiso 1 1 calc R . .
C60 C 1.1694(10) 0.4101(11) 0.9427(10) 0.063(6) Uani 1 1 d DU . .
C61 C 0.9617(9) 0.5306(8) 0.8812(8) 0.057(5) Uani 1 1 d DU . .
H61A H 0.9947 0.5351 0.9196 0.085 Uiso 1 1 calc R . .
H61B H 0.9181 0.5080 0.8867 0.085 Uiso 1 1 calc R . .
H61C H 0.9482 0.5722 0.8645 0.085 Uiso 1 1 calc R . .
C62 C 0.9992(9) 0.4940(7) 0.8387(9) 0.046(5) Uani 1 1 d DU . .
C63 C 0.5351(12) 0.4592(11) 0.1164(11) 0.094(7) Uani 1 1 d U . .
H63A H 0.4997 0.4557 0.0791 0.141 Uiso 1 1 calc R . .
H63B H 0.5778 0.4338 0.1137 0.141 Uiso 1 1 calc R . .
H63C H 0.5495 0.5031 0.1234 0.141 Uiso 1 1 calc R . .
C64 C 0.4987(9) 0.4338(7) 0.1717(10) 0.047(5) Uani 1 1 d U . .
C65 C 0.3138(14) 0.2972(11) 0.0229(11) 0.109(8) Uani 1 1 d U . .
H65A H 0.3358 0.2554 0.0282 0.164 Uiso 1 1 calc R . .
H65B H 0.3411 0.3234 -0.0003 0.164 Uiso 1 1 calc R . .
H65C H 0.2635 0.2936 0.0018 0.164 Uiso 1 1 calc R . .
C66 C 0.3156(8) 0.3272(7) 0.0838(9) 0.040(4) Uani 1 1 d U . .
C67 C 0.1228(12) 0.3753(11) 0.2523(12) 0.102(8) Uani 1 1 d U . .
H67A H 0.1032 0.4168 0.2591 0.153 Uiso 1 1 calc R . .
H67B H 0.1333 0.3523 0.2901 0.153 Uiso 1 1 calc R . .
H67C H 0.0871 0.3520 0.2237 0.153 Uiso 1 1 calc R . .
C68 C 0.1960(10) 0.3835(7) 0.2264(11) 0.042(5) Uani 1 1 d U . .
O1W O 0.3405(12) 0.4778(10) 0.0118(11) 0.172(8) Uani 1 1 d U . .
O2W O 1.232(2) 0.349(2) 0.619(2) 0.35(2) Uani 1 1 d U . .
O3W O 0.423(3) 0.596(3) 0.027(3) 0.24(2) Uani 0.50 1 d PU . .
O4W O 0.272(4) 0.340(4) 0.402(4) 0.34(4) Uani 0.50 1 d PU . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Er1 O2 2.314(9) . ?
Er1 O7 2.358(11) . ?
Er1 O11 2.403(13) . ?
Er1 O15 2.407(11) . ?
Er1 O14 2.427(13) . ?
Er1 O12 2.430(10) . ?
Er1 O13 2.495(15) . ?
Er1 O6 2.564(11) . ?
Er1 O1 2.611(9) . ?
Er1 C60 2.70(2) . ?
Er1 C58 2.74(2) . ?
Er1 Zn1 3.438(2) . ?
Er2 O18 2.330(11) . ?
Er2 O9 2.338(9) . ?
Er2 O20 2.356(13) . ?
Er2 O4 2.359(9) . ?
Er2 O22 2.425(12) . ?
Er2 O21 2.437(11) . ?
Er2 O19 2.464(11) . ?
Er2 O5 2.547(10) . ?
Er2 O10 2.678(9) . ?
Er2 C68 2.703(19) . ?
Er2 C66 2.738(17) . ?
Er2 Zn2 3.4283(19) . ?
Zn1 O16 1.985(11) . ?
Zn1 O2 2.027(9) . ?
Zn1 N1 2.089(10) . ?
Zn1 N3 2.101(12) . ?
Zn1 O7 2.128(9) . ?
Zn2 O17 1.962(11) . ?
Zn2 O9 2.018(8) . ?
Zn2 N4 2.096(10) . ?
Zn2 O4 2.099(8) . ?
Zn2 N2 2.096(12) . ?
N1 C8 1.275(15) . ?
N1 C9 1.389(15) . ?
N2 C21 1.283(16) . ?
N2 C18 1.370(18) . ?
N3 C36 1.267(16) . ?
N3 C37 1.459(17) . ?
N4 C49 1.283(15) . ?
N4 C46 1.449(15) . ?
O1 C2 1.362(16) . ?
O1 C1 1.415(16) . ?
O2 C7 1.327(16) . ?
O3 C15 1.38(2) . ?
O3 C12 1.376(17) . ?
O4 C27 1.348(16) . ?
O5 C26 1.350(19) . ?
O5 C28 1.458(18) . ?
O6 C29 1.37(2) . ?
O6 C30 1.39(2) . ?
O7 C35 1.285(15) . ?
O8 C40 1.38(2) . ?
O8 C43 1.461(18) . ?
O9 C55 1.303(16) . ?
O10 C54 1.390(16) . ?
O10 C56 1.427(14) . ?
O11 C58 1.36(2) . ?
O12 C58 1.16(2) . ?
O13 C60 1.17(2) . ?
O14 C60 1.25(2) . ?
O15 C62 1.236(18) . ?
O16 C62 1.187(18) . ?
O17 C64 1.24(2) . ?
O18 C64 1.233(17) . ?
O19 C66 1.164(18) . ?
O20 C66 1.279(16) . ?
O21 C68 1.12(2) . ?
O22 C68 1.35(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.388(19) . ?
C2 C7 1.420(17) . ?
C3 C4 1.34(2) . ?
C3 H3A 0.9300 . ?
C4 C5 1.410(18) . ?
C4 H4A 0.9300 . ?
C5 C6 1.453(19) . ?
C5 H5A 0.9300 . ?
C6 C7 1.411(19) . ?
C6 C8 1.398(17) . ?
C8 H8A 0.9300 . ?
C9 C10 1.30(2) . ?
C9 C14 1.42(2) . ?
C10 C11 1.347(18) . ?
C10 H10A 0.9300 . ?
C11 C12 1.41(2) . ?
C11 H11A 0.9300 . ?
C12 C13 1.35(2) . ?
C13 C14 1.359(18) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C20 1.40(2) . ?
C15 C16 1.42(2) . ?
C16 C17 1.29(2) . ?
C16 H16A 0.9300 . ?
C17 C18 1.47(2) . ?
C17 H17A 0.9300 . ?
C18 C19 1.344(18) . ?
C19 C20 1.33(2) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 C22 1.39(2) . ?
C21 H21A 0.9300 . ?
C22 C27 1.41(2) . ?
C22 C23 1.462(18) . ?
C23 C24 1.39(2) . ?
C23 H23A 0.9300 . ?
C24 C25 1.36(2) . ?
C24 H24A 0.9300 . ?
C25 C26 1.38(2) . ?
C25 H25A 0.9300 . ?
C26 C27 1.38(2) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C35 1.34(2) . ?
C30 C31 1.36(2) . ?
C31 C32 1.41(2) . ?
C31 H31A 0.9300 . ?
C32 C33 1.35(2) . ?
C32 H32A 0.9300 . ?
C33 C34 1.45(2) . ?
C33 H33A 0.9300 . ?
C34 C36 1.37(2) . ?
C34 C35 1.42(2) . ?
C36 H36A 0.9300 . ?
C37 C38 1.339(18) . ?
C37 C42 1.386(19) . ?
C38 C39 1.39(2) . ?
C38 H38A 0.9300 . ?
C39 C40 1.38(2) . ?
C39 H39A 0.9300 . ?
C40 C41 1.42(2) . ?
C41 C42 1.35(2) . ?
C41 H41A 0.9300 . ?
C42 H42A 0.9300 . ?
C43 C48 1.33(2) . ?
C43 C44 1.38(2) . ?
C44 C45 1.431(17) . ?
C44 H44A 0.9300 . ?
C45 C46 1.334(19) . ?
C45 H45A 0.9300 . ?
C46 C47 1.49(2) . ?
C47 C48 1.417(19) . ?
C47 H47A 0.9300 . ?
C48 H48A 0.9300 . ?
C49 C50 1.363(17) . ?
C49 H49A 0.9300 . ?
C50 C55 1.418(18) . ?
C50 C51 1.48(2) . ?
C51 C52 1.344(19) . ?
C51 H51A 0.9300 . ?
C52 C53 1.398(19) . ?
C52 H52A 0.9300 . ?
C53 C54 1.373(19) . ?
C53 H53A 0.9300 . ?
C54 C55 1.375(18) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C58 1.49(2) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C59 C60 1.485(10) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C61 C62 1.487(9) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C63 C64 1.60(3) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C65 C66 1.50(3) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C67 C68 1.58(3) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?

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
O2 Er1 O7 67.5(3) . . ?
O2 Er1 O11 91.0(4) . . ?
O7 Er1 O11 75.8(4) . . ?
O2 Er1 O15 80.1(4) . . ?
O7 Er1 O15 73.1(4) . . ?
O11 Er1 O15 148.7(4) . . ?
O2 Er1 O14 86.6(4) . . ?
O7 Er1 O14 141.0(4) . . ?
O11 Er1 O14 135.8(4) . . ?
O15 Er1 O14 74.0(4) . . ?
O2 Er1 O12 132.3(4) . . ?
O7 Er1 O12 122.6(4) . . ?
O11 Er1 O12 54.8(5) . . ?
O15 Er1 O12 146.5(5) . . ?
O14 Er1 O12 96.4(4) . . ?
O2 Er1 O13 134.8(4) . . ?
O7 Er1 O13 131.1(4) . . ?
O11 Er1 O13 130.7(5) . . ?
O15 Er1 O13 71.2(4) . . ?
O14 Er1 O13 52.6(4) . . ?
O12 Er1 O13 77.5(5) . . ?
O2 Er1 O6 129.6(4) . . ?
O7 Er1 O6 62.6(4) . . ?
O11 Er1 O6 83.8(4) . . ?
O15 Er1 O6 79.3(4) . . ?
O14 Er1 O6 129.7(5) . . ?
O12 Er1 O6 83.2(4) . . ?
O13 Er1 O6 78.7(5) . . ?
O2 Er1 O1 63.0(3) . . ?
O7 Er1 O1 118.0(4) . . ?
O11 Er1 O1 70.3(4) . . ?
O15 Er1 O1 128.4(4) . . ?
O14 Er1 O1 69.4(4) . . ?
O12 Er1 O1 73.6(3) . . ?
O13 Er1 O1 110.2(4) . . ?
O6 Er1 O1 152.1(4) . . ?
O2 Er1 C60 110.5(5) . . ?
O7 Er1 C60 139.1(5) . . ?
O11 Er1 C60 143.5(5) . . ?
O15 Er1 C60 66.6(5) . . ?
O14 Er1 C60 27.6(5) . . ?
O12 Er1 C60 89.8(5) . . ?
O13 Er1 C60 25.5(5) . . ?
O6 Er1 C60 102.3(6) . . ?
O1 Er1 C60 93.0(5) . . ?
O2 Er1 C58 113.9(5) . . ?
O7 Er1 C58 102.3(5) . . ?
O11 Er1 C58 29.8(5) . . ?
O15 Er1 C58 163.0(4) . . ?
O14 Er1 C58 115.1(5) . . ?
O12 Er1 C58 25.0(5) . . ?
O13 Er1 C58 102.2(6) . . ?
O6 Er1 C58 84.0(4) . . ?
O1 Er1 C58 68.4(4) . . ?
C60 Er1 C58 114.2(7) . . ?
O2 Er1 Zn1 34.8(2) . . ?
O7 Er1 Zn1 37.6(2) . . ?
O11 Er1 Zn1 95.9(4) . . ?
O15 Er1 Zn1 60.3(3) . . ?
O14 Er1 Zn1 106.3(3) . . ?
O12 Er1 Zn1 150.6(4) . . ?
O13 Er1 Zn1 131.3(3) . . ?
O6 Er1 Zn1 95.8(3) . . ?
O1 Er1 Zn1 96.9(2) . . ?
C60 Er1 Zn1 118.8(4) . . ?
C58 Er1 Zn1 125.6(5) . . ?
O18 Er2 O9 80.5(4) . . ?
O18 Er2 O20 74.9(4) . . ?
O9 Er2 O20 139.6(3) . . ?
O18 Er2 O4 73.2(4) . . ?
O9 Er2 O4 67.0(3) . . ?
O20 Er2 O4 132.0(3) . . ?
O18 Er2 O22 149.7(4) . . ?
O9 Er2 O22 89.3(4) . . ?
O20 Er2 O22 126.9(4) . . ?
O4 Er2 O22 76.5(4) . . ?
O18 Er2 O21 146.3(5) . . ?
O9 Er2 O21 132.4(4) . . ?
O20 Er2 O21 73.6(5) . . ?
O4 Er2 O21 121.7(4) . . ?
O22 Er2 O21 54.4(5) . . ?
O18 Er2 O19 77.2(4) . . ?
O9 Er2 O19 90.9(4) . . ?
O20 Er2 O19 52.9(3) . . ?
O4 Er2 O19 145.4(3) . . ?
O22 Er2 O19 131.7(4) . . ?
O21 Er2 O19 92.9(4) . . ?
O18 Er2 O5 78.2(4) . . ?
O9 Er2 O5 129.5(3) . . ?
O20 Er2 O5 75.9(4) . . ?
O4 Er2 O5 63.2(3) . . ?
O22 Er2 O5 86.9(4) . . ?
O21 Er2 O5 82.9(3) . . ?
O19 Er2 O5 127.2(4) . . ?
O18 Er2 O10 126.9(3) . . ?
O9 Er2 O10 61.8(3) . . ?
O20 Er2 O10 110.2(3) . . ?
O4 Er2 O10 117.5(3) . . ?
O22 Er2 O10 69.8(3) . . ?
O21 Er2 O10 75.9(3) . . ?
O19 Er2 O10 68.0(4) . . ?
O5 Er2 O10 154.9(3) . . ?
O18 Er2 C68 163.6(4) . . ?
O9 Er2 C68 113.0(5) . . ?
O20 Er2 C68 97.9(6) . . ?
O4 Er2 C68 102.8(5) . . ?
O22 Er2 C68 30.0(5) . . ?
O21 Er2 C68 24.5(5) . . ?
O19 Er2 C68 110.5(5) . . ?
O5 Er2 C68 85.9(4) . . ?
O10 Er2 C68 69.3(4) . . ?
O18 Er2 C66 73.7(4) . . ?
O9 Er2 C66 114.2(4) . . ?
O20 Er2 C66 27.8(4) . . ?
O4 Er2 C66 146.1(4) . . ?
O22 Er2 C66 135.8(4) . . ?
O21 Er2 C66 83.7(5) . . ?
O19 Er2 C66 25.2(4) . . ?
O5 Er2 C66 102.7(5) . . ?
O10 Er2 C66 88.5(4) . . ?
C68 Er2 C66 106.9(6) . . ?
O18 Er2 Zn2 60.5(3) . . ?
O9 Er2 Zn2 34.89(19) . . ?
O20 Er2 Zn2 135.4(3) . . ?
O4 Er2 Zn2 37.04(19) . . ?
O22 Er2 Zn2 95.5(3) . . ?
O21 Er2 Zn2 149.9(4) . . ?
O19 Er2 Zn2 111.2(3) . . ?
O5 Er2 Zn2 95.5(2) . . ?
O10 Er2 Zn2 96.0(2) . . ?
C68 Er2 Zn2 125.4(5) . . ?
C66 Er2 Zn2 125.6(3) . . ?
O16 Zn1 O2 108.9(4) . . ?
O16 Zn1 N1 104.9(4) . . ?
O2 Zn1 N1 90.8(4) . . ?
O16 Zn1 N3 108.1(4) . . ?
O2 Zn1 N3 138.0(4) . . ?
N1 Zn1 N3 98.1(5) . . ?
O16 Zn1 O7 92.4(4) . . ?
O2 Zn1 O7 77.4(4) . . ?
N1 Zn1 O7 161.6(4) . . ?
N3 Zn1 O7 82.2(4) . . ?
O16 Zn1 Er1 87.6(3) . . ?
O2 Zn1 Er1 40.7(3) . . ?
N1 Zn1 Er1 130.4(3) . . ?
N3 Zn1 Er1 123.7(3) . . ?
O7 Zn1 Er1 42.5(3) . . ?
O17 Zn2 O9 110.5(4) . . ?
O17 Zn2 N4 103.8(4) . . ?
O9 Zn2 N4 89.6(4) . . ?
O17 Zn2 O4 92.4(4) . . ?
O9 Zn2 O4 78.0(3) . . ?
N4 Zn2 O4 162.3(4) . . ?
O17 Zn2 N2 107.3(5) . . ?
O9 Zn2 N2 138.2(4) . . ?
N4 Zn2 N2 98.3(5) . . ?
O4 Zn2 N2 83.2(4) . . ?
O17 Zn2 Er2 88.1(3) . . ?
O9 Zn2 Er2 41.5(3) . . ?
N4 Zn2 Er2 129.7(3) . . ?
O4 Zn2 Er2 42.6(2) . . ?
N2 Zn2 Er2 124.8(3) . . ?
C8 N1 C9 119.1(11) . . ?
C8 N1 Zn1 119.9(10) . . ?
C9 N1 Zn1 120.9(8) . . ?
C21 N2 C18 118.8(13) . . ?
C21 N2 Zn2 119.6(11) . . ?
C18 N2 Zn2 120.8(8) . . ?
C36 N3 C37 119.6(13) . . ?
C36 N3 Zn1 119.3(11) . . ?
C37 N3 Zn1 120.4(8) . . ?
C49 N4 C46 117.5(11) . . ?
C49 N4 Zn2 122.8(9) . . ?
C46 N4 Zn2 119.5(7) . . ?
C2 O1 C1 116.4(11) . . ?
C2 O1 Er1 116.3(8) . . ?
C1 O1 Er1 126.6(10) . . ?
C7 O2 Zn1 123.5(10) . . ?
C7 O2 Er1 129.0(9) . . ?
Zn1 O2 Er1 104.6(3) . . ?
C15 O3 C12 118.5(13) . . ?
C27 O4 Zn2 117.1(8) . . ?
C27 O4 Er2 123.8(10) . . ?
Zn2 O4 Er2 100.4(3) . . ?
C26 O5 C28 116.5(12) . . ?
C26 O5 Er2 117.4(10) . . ?
C28 O5 Er2 126.1(8) . . ?
C29 O6 C30 123.3(15) . . ?
C29 O6 Er1 120.5(11) . . ?
C30 O6 Er1 116.0(11) . . ?
C35 O7 Zn1 119.2(9) . . ?
C35 O7 Er1 123.7(10) . . ?
Zn1 O7 Er1 99.9(4) . . ?
C40 O8 C43 118.1(14) . . ?
C55 O9 Zn2 126.6(10) . . ?
C55 O9 Er2 129.5(9) . . ?
Zn2 O9 Er2 103.6(4) . . ?
C54 O10 C56 123.6(10) . . ?
C54 O10 Er2 114.7(7) . . ?
C56 O10 Er2 120.7(8) . . ?
C58 O11 Er1 88.8(12) . . ?
C58 O12 Er1 92.5(13) . . ?
C60 O13 Er1 87.3(13) . . ?
C60 O14 Er1 88.6(11) . . ?
C62 O15 Er1 141.9(12) . . ?
C62 O16 Zn1 121.8(9) . . ?
C64 O17 Zn2 119.2(10) . . ?
C64 O18 Er2 142.7(15) . . ?
C66 O19 Er2 90.7(10) . . ?
C66 O20 Er2 93.0(11) . . ?
C68 O21 Er2 91.1(13) . . ?
C68 O22 Er2 86.4(11) . . ?
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 . . ?
O1 C2 C3 122.5(13) . . ?
O1 C2 C7 115.8(12) . . ?
C3 C2 C7 121.5(14) . . ?
C4 C3 C2 115.7(14) . . ?
C4 C3 H3A 122.2 . . ?
C2 C3 H3A 122.2 . . ?
C3 C4 C5 128.4(14) . . ?
C3 C4 H4A 115.8 . . ?
C5 C4 H4A 115.8 . . ?
C4 C5 C6 115.3(14) . . ?
C4 C5 H5A 122.4 . . ?
C6 C5 H5A 122.4 . . ?
C7 C6 C8 125.3(12) . . ?
C7 C6 C5 117.7(12) . . ?
C8 C6 C5 117.0(13) . . ?
O2 C7 C6 122.5(12) . . ?
O2 C7 C2 115.5(13) . . ?
C6 C7 C2 121.1(12) . . ?
N1 C8 C6 130.6(13) . . ?
N1 C8 H8A 114.7 . . ?
C6 C8 H8A 114.7 . . ?
C10 C9 N1 126.1(13) . . ?
C10 C9 C14 114.3(14) . . ?
N1 C9 C14 119.6(14) . . ?
C9 C10 C11 126.4(16) . . ?
C9 C10 H10A 116.8 . . ?
C11 C10 H10A 116.8 . . ?
C10 C11 C12 117.1(17) . . ?
C10 C11 H11A 121.4 . . ?
C12 C11 H11A 121.4 . . ?
C13 C12 O3 119.2(16) . . ?
C13 C12 C11 119.7(15) . . ?
O3 C12 C11 120.8(16) . . ?
C12 C13 C14 118.5(15) . . ?
C12 C13 H13A 120.8 . . ?
C14 C13 H13A 120.8 . . ?
C13 C14 C9 123.0(17) . . ?
C13 C14 H14A 118.5 . . ?
C9 C14 H14A 118.5 . . ?
O3 C15 C20 125.2(15) . . ?
O3 C15 C16 120.6(16) . . ?
C20 C15 C16 113.9(17) . . ?
C17 C16 C15 125.9(17) . . ?
C17 C16 H16A 117.0 . . ?
C15 C16 H16A 117.0 . . ?
C16 C17 C18 119.1(15) . . ?
C16 C17 H17A 120.4 . . ?
C18 C17 H17A 120.4 . . ?
C19 C18 N2 128.6(15) . . ?
C19 C18 C17 113.6(16) . . ?
N2 C18 C17 117.1(12) . . ?
C20 C19 C18 127.0(16) . . ?
C20 C19 H19A 116.5 . . ?
C18 C19 H19A 116.5 . . ?
C19 C20 C15 120.2(15) . . ?
C19 C20 H20A 119.9 . . ?
C15 C20 H20A 119.9 . . ?
N2 C21 C22 125.9(14) . . ?
N2 C21 H21A 117.0 . . ?
C22 C21 H21A 117.0 . . ?
C21 C22 C27 126.4(13) . . ?
C21 C22 C23 118.1(14) . . ?
C27 C22 C23 115.4(15) . . ?
C24 C23 C22 117.1(14) . . ?
C24 C23 H23A 121.5 . . ?
C22 C23 H23A 121.5 . . ?
C25 C24 C23 125.1(15) . . ?
C25 C24 H24A 117.4 . . ?
C23 C24 H24A 117.4 . . ?
C24 C25 C26 118.7(18) . . ?
C24 C25 H25A 120.6 . . ?
C26 C25 H25A 120.6 . . ?
O5 C26 C25 124.5(17) . . ?
O5 C26 C27 116.2(14) . . ?
C25 C26 C27 118.9(16) . . ?
O4 C27 C26 116.5(13) . . ?
O4 C27 C22 119.0(14) . . ?
C26 C27 C22 124.3(13) . . ?
O5 C28 H28A 109.5 . . ?
O5 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O5 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O6 C29 H29A 109.5 . . ?
O6 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O6 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C30 C31 126.9(19) . . ?
C35 C30 O6 112.8(15) . . ?
C31 C30 O6 119.8(18) . . ?
C30 C31 C32 114.4(18) . . ?
C30 C31 H31A 122.8 . . ?
C32 C31 H31A 122.8 . . ?
C33 C32 C31 123.1(16) . . ?
C33 C32 H32A 118.4 . . ?
C31 C32 H32A 118.4 . . ?
C32 C33 C34 120.6(16) . . ?
C32 C33 H33A 119.7 . . ?
C34 C33 H33A 119.7 . . ?
C36 C34 C35 124.7(14) . . ?
C36 C34 C33 119.7(16) . . ?
C35 C34 C33 115.6(16) . . ?
O7 C35 C30 121.6(15) . . ?
O7 C35 C34 119.3(14) . . ?
C30 C35 C34 119.1(14) . . ?
N3 C36 C34 128.6(16) . . ?
N3 C36 H36A 115.7 . . ?
C34 C36 H36A 115.7 . . ?
C38 C37 C42 119.8(15) . . ?
C38 C37 N3 125.9(14) . . ?
C42 C37 N3 114.2(12) . . ?
C37 C38 C39 122.3(15) . . ?
C37 C38 H38A 118.8 . . ?
C39 C38 H38A 118.8 . . ?
C40 C39 C38 117.6(15) . . ?
C40 C39 H39A 121.2 . . ?
C38 C39 H39A 121.2 . . ?
C39 C40 O8 121.2(16) . . ?
C39 C40 C41 120.3(17) . . ?
O8 C40 C41 118.3(15) . . ?
C42 C41 C40 119.3(15) . . ?
C42 C41 H41A 120.3 . . ?
C40 C41 H41A 120.3 . . ?
C41 C42 C37 120.3(14) . . ?
C41 C42 H42A 119.9 . . ?
C37 C42 H42A 119.9 . . ?
C48 C43 C44 128.4(17) . . ?
C48 C43 O8 114.0(16) . . ?
C44 C43 O8 117.6(17) . . ?
C43 C44 C45 114.8(16) . . ?
C43 C44 H44A 122.6 . . ?
C45 C44 H44A 122.6 . . ?
C46 C45 C44 121.3(15) . . ?
C46 C45 H45A 119.3 . . ?
C44 C45 H45A 119.3 . . ?
C45 C46 N4 123.8(14) . . ?
C45 C46 C47 121.0(13) . . ?
N4 C46 C47 115.1(14) . . ?
C48 C47 C46 116.6(16) . . ?
C48 C47 H47A 121.7 . . ?
C46 C47 H47A 121.7 . . ?
C43 C48 C47 117.6(16) . . ?
C43 C48 H48A 121.2 . . ?
C47 C48 H48A 121.2 . . ?
N4 C49 C50 127.6(13) . . ?
N4 C49 H49A 116.2 . . ?
C50 C49 H49A 116.2 . . ?
C49 C50 C55 127.3(13) . . ?
C49 C50 C51 117.9(13) . . ?
C55 C50 C51 114.6(12) . . ?
C52 C51 C50 121.4(15) . . ?
C52 C51 H51A 119.3 . . ?
C50 C51 H51A 119.3 . . ?
C51 C52 C53 123.6(14) . . ?
C51 C52 H52A 118.2 . . ?
C53 C52 H52A 118.2 . . ?
C54 C53 C52 114.4(13) . . ?
C54 C53 H53A 122.8 . . ?
C52 C53 H53A 122.8 . . ?
C53 C54 C55 126.5(14) . . ?
C53 C54 O10 117.2(13) . . ?
C55 C54 O10 115.5(13) . . ?
O9 C55 C54 118.0(14) . . ?
O9 C55 C50 122.7(13) . . ?
C54 C55 C50 119.3(13) . . ?
O10 C56 H56A 109.5 . . ?
O10 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O10 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O12 C58 O11 124(2) . . ?
O12 C58 C57 123(2) . . ?
O11 C58 C57 113(2) . . ?
O12 C58 Er1 62.5(11) . . ?
O11 C58 Er1 61.3(10) . . ?
C57 C58 Er1 164.7(12) . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O13 C60 O14 129(2) . . ?
O13 C60 C59 113(2) . . ?
O14 C60 C59 116.9(19) . . ?
O13 C60 Er1 67.2(12) . . ?
O14 C60 Er1 63.8(11) . . ?
C59 C60 Er1 151.9(14) . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O16 C62 O15 127.7(15) . . ?
O16 C62 C61 115.6(15) . . ?
O15 C62 C61 116.2(17) . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O18 C64 O17 128.3(19) . . ?
O18 C64 C63 114.9(19) . . ?
O17 C64 C63 116.8(15) . . ?
C66 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C66 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O19 C66 O20 123.3(17) . . ?
O19 C66 C65 114.9(16) . . ?
O20 C66 C65 121.8(18) . . ?
O19 C66 Er2 64.1(10) . . ?
O20 C66 Er2 59.2(9) . . ?
C65 C66 Er2 175.3(13) . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C68 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O21 C68 O22 127.5(19) . . ?
O21 C68 C67 121(2) . . ?
O22 C68 C67 111.0(18) . . ?
O21 C68 Er2 64.4(12) . . ?
O22 C68 Er2 63.6(9) . . ?
C67 C68 Er2 171.0(14) . . ?

_diffrn_measured_fraction_theta_max 0.956
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.956
_refine_diff_density_max         3.771
_refine_diff_density_min         -3.562
_refine_diff_density_rms         0.325
_exptl_crystal_recrystallization_method 'Vapour deposition'
_chemical_properties_physical    Heat-sensitive
_exptl_crystal_preparation       Luminescent
