# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_dnh30
_database_code_depnum_ccdc_archive 'CCDC 1551236'
_audit_update_record             
;
2017-05-19 deposited with the CCDC.
2017-07-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT201_dnh30               
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         28 Report
RESPONSE: Disordered atoms were refined isotropically.
;
_vrf_PLAT413_dnh30               
;
PROBLEM: Short Inter XH3 .. XHn     H87A   ..  H40F    ..       1.69 Ang.
RESPONSE: Short H-H distances are due to disordered carbon atoms.
;
# Added during the CSD deposition process: Friday 19 May 2017 09:17 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C87 H138 N2 O6 Si6 Yb3'
_chemical_formula_weight         1995.65

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'
Si Si 0.0817 0.0704 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   15.6054(13)
_cell_length_b                   25.418(2)
_cell_length_c                   23.8913(19)
_cell_angle_alpha                90
_cell_angle_beta                 94.8892(10)
_cell_angle_gamma                90
_cell_volume                     9442.3(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    88(2)
_cell_measurement_reflns_used    9574
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      28.54

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_F_000             4064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.474
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.151
_exptl_absorpt_coefficient_mu    3.070
_shelx_estimated_absorpt_T_min   0.324
_shelx_estimated_absorpt_T_max   0.654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4909
_exptl_absorpt_correction_T_max  0.6946
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      88(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            115724
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.535
_diffrn_reflns_theta_max         29.134
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             24068
_reflns_number_gt                19184
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
A green crystal of approximate dimensions 0.151 x 0.172 x 0.474 mm 
was mounted in a cryoloop  and transferred to a Bruker SMART APEX II 
diffractometer.  The APEX2 program package was used to determine 
the unit-cell parameters and for data collection (30 sec/frame scan 
time for a sphere of diffraction data).  The raw frame data was 
processed using SAINT and SADABS to yield the reflection data file.  
Subsequent calculations were carried out using the SHELXTL program.  
The diffraction symmetry was 2/m and the systematic absences were 
consistent with the monoclinic space group P21/c that was later 
determined to be correct.

The structure was solved by dual space methods and refined on F2 by 
full-matrix least-squares techniques.  The analytical scattering 
factors for neutral atoms were used throughout the analysis.  
Hydrogen atoms were included using a riding model.  Disordered atoms 
were included using partial site-occupancy-factors and isotropic 
thermal parameters.  There were three molecules of toluene solvent 
present.  Two of the toluene molecules were refined as rigid groups.

At convergence, wR2 = 0.0968 and Goof = 1.048 for 792 variables 
refined against 24068 data (0.73 Å), R1 = 0.0409 for those 19184 
data with I > 2.0sigma(I).  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0359P)²+38.8227P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         24068
_refine_ls_number_parameters     792
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.0968
_refine_ls_wR_factor_gt          0.0893
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.003
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.29324(2) 0.85676(2) 0.83078(2) 0.01969(5) Uani 1 1 d . . . . .
Si1 Si 0.48823(8) 0.83431(6) 0.95661(6) 0.0291(3) Uani 1 1 d . . . . .
Si2 Si 0.23754(10) 0.79823(7) 0.67569(6) 0.0369(3) Uani 1 1 d . . . . .
Si3 Si 0.16067(9) 0.90096(6) 0.96520(6) 0.0291(3) Uani 1 1 d . . . . .
C1 C 0.4145(3) 0.92172(19) 0.8866(2) 0.0285(10) Uani 1 1 d . . . . .
H1A H 0.3951 0.9418 0.9166 0.034 Uiso 1 1 calc R U . . .
C2 C 0.4086(3) 0.9368(2) 0.8297(2) 0.0363(13) Uani 1 1 d . . . . .
H2A H 0.3843 0.9686 0.8149 0.044 Uiso 1 1 calc R U . . .
C3 C 0.4443(3) 0.8971(2) 0.7987(2) 0.0341(12) Uani 1 1 d . . . . .
H3A H 0.4484 0.8969 0.7593 0.041 Uiso 1 1 calc R U . . .
C4 C 0.4731(3) 0.85734(19) 0.8368(2) 0.0260(10) Uani 1 1 d . . . . .
H4A H 0.5011 0.8258 0.8270 0.031 Uiso 1 1 calc R U . . .
C5 C 0.4544(3) 0.87122(18) 0.8918(2) 0.0238(9) Uani 1 1 d . . . . .
C6 C 0.3979(3) 0.8012(2) 0.9891(3) 0.0407(13) Uani 1 1 d . . . . .
H6A H 0.4208 0.7806 1.0216 0.061 Uiso 1 1 calc R U . . .
H6B H 0.3675 0.7778 0.9614 0.061 Uiso 1 1 calc R U . . .
H6C H 0.3579 0.8278 1.0011 0.061 Uiso 1 1 calc R U . . .
C7 C 0.5665(4) 0.7824(3) 0.9397(3) 0.0528(17) Uani 1 1 d . . . . .
H7A H 0.5868 0.7636 0.9741 0.079 Uiso 1 1 calc R U . . .
H7B H 0.6154 0.7987 0.9233 0.079 Uiso 1 1 calc R U . . .
H7C H 0.5382 0.7575 0.9127 0.079 Uiso 1 1 calc R U . . .
C8 C 0.5398(4) 0.8804(3) 1.0109(2) 0.0552(18) Uani 1 1 d . . . . .
H8A H 0.5490 0.8620 1.0470 0.083 Uiso 1 1 calc R U . . .
H8B H 0.5021 0.9107 1.0149 0.083 Uiso 1 1 calc R U . . .
H8C H 0.5951 0.8924 0.9991 0.083 Uiso 1 1 calc R U . . .
C9 C 0.3448(3) 0.76712(19) 0.7774(2) 0.0299(11) Uani 1 1 d . . . . .
H9A H 0.3979 0.7701 0.7609 0.036 Uiso 1 1 calc R U . . .
C10 C 0.3360(3) 0.75168(19) 0.8327(2) 0.0332(12) Uani 1 1 d . . . . .
H10A H 0.3815 0.7424 0.8599 0.040 Uiso 1 1 calc R U . . .
C11 C 0.2473(3) 0.75235(19) 0.8410(2) 0.0320(11) Uani 1 1 d . . . . .
H11A H 0.2224 0.7443 0.8749 0.038 Uiso 1 1 calc R U . . .
C12 C 0.2030(3) 0.76718(18) 0.7898(2) 0.0290(10) Uani 1 1 d . . . . .
H12A H 0.1423 0.7698 0.7831 0.035 Uiso 1 1 calc R U . . .
C13 C 0.2625(3) 0.7777(2) 0.7496(2) 0.0284(10) Uani 1 1 d . . . . .
C14 C 0.1199(4) 0.7891(3) 0.6552(3) 0.0533(17) Uani 1 1 d . . . . .
H14A H 0.1056 0.8040 0.6177 0.080 Uiso 1 1 calc R U . . .
H14B H 0.0865 0.8070 0.6824 0.080 Uiso 1 1 calc R U . . .
H14C H 0.1061 0.7515 0.6547 0.080 Uiso 1 1 calc R U . . .
C15 C 0.2675(4) 0.8687(3) 0.6654(3) 0.0489(15) Uani 1 1 d . . . . .
H15A H 0.2624 0.8770 0.6252 0.073 Uiso 1 1 calc R U . . .
H15B H 0.3269 0.8745 0.6810 0.073 Uiso 1 1 calc R U . . .
H15C H 0.2288 0.8915 0.6848 0.073 Uiso 1 1 calc R U . . .
C16 C 0.3001(4) 0.7571(3) 0.6276(3) 0.0519(16) Uani 1 1 d . . . . .
H16A H 0.2948 0.7724 0.5898 0.078 Uiso 1 1 calc R U . . .
H16B H 0.2772 0.7212 0.6260 0.078 Uiso 1 1 calc R U . . .
H16C H 0.3608 0.7563 0.6419 0.078 Uiso 1 1 calc R U . . .
C17 C 0.1232(3) 0.87237(19) 0.8472(2) 0.0253(10) Uani 1 1 d . . . . .
H17A H 0.0927 0.8412 0.8547 0.030 Uiso 1 1 calc R U . . .
C18 C 0.1330(3) 0.8927(2) 0.7937(2) 0.0273(10) Uani 1 1 d . . . . .
H18A H 0.1110 0.8777 0.7590 0.033 Uiso 1 1 calc R U . . .
C19 C 0.1818(3) 0.93993(19) 0.8003(2) 0.0285(10) Uani 1 1 d . . . . .
H19A H 0.1981 0.9621 0.7709 0.034 Uiso 1 1 calc R U . . .
C20 C 0.2015(3) 0.94780(19) 0.8579(2) 0.0267(10) Uani 1 1 d . . . . .
H20A H 0.2334 0.9766 0.8741 0.032 Uiso 1 1 calc R U . . .
C21 C 0.1662(3) 0.90585(18) 0.8886(2) 0.0243(9) Uani 1 1 d . . . . .
C22 C 0.0601(4) 0.9335(3) 0.9863(2) 0.0511(17) Uani 1 1 d . . . . .
H22A H 0.0584 0.9311 1.0271 0.077 Uiso 1 1 calc R U . . .
H22B H 0.0096 0.9158 0.9678 0.077 Uiso 1 1 calc R U . . .
H22C H 0.0598 0.9706 0.9750 0.077 Uiso 1 1 calc R U . . .
C23 C 0.2528(4) 0.9360(2) 1.0046(2) 0.0417(13) Uani 1 1 d . . . . .
H23A H 0.2450 0.9356 1.0449 0.063 Uiso 1 1 calc R U . . .
H23B H 0.2548 0.9725 0.9916 0.063 Uiso 1 1 calc R U . . .
H23C H 0.3068 0.9183 0.9980 0.063 Uiso 1 1 calc R U . . .
C24 C 0.1573(3) 0.8306(2) 0.9870(2) 0.0327(11) Uani 1 1 d . . . . .
H24A H 0.1582 0.8285 1.0280 0.049 Uiso 1 1 calc R U . . .
H24B H 0.2074 0.8121 0.9745 0.049 Uiso 1 1 calc R U . . .
H24C H 0.1046 0.8142 0.9698 0.049 Uiso 1 1 calc R U . . .
Yb2 Yb 0.76123(2) 0.66776(2) 0.73187(2) 0.02129(5) Uani 1 1 d . . . . .
Si4 Si 0.86291(10) 0.72218(7) 0.88026(7) 0.0404(4) Uani 1 1 d . . . . .
Si5 Si 0.60530(13) 0.58009(8) 0.83062(8) 0.0556(5) Uani 1 1 d . . . . .
Si6 Si 0.85017(9) 0.65537(7) 0.58353(6) 0.0335(3) Uani 1 1 d . . . . .
C25 C 0.7139(3) 0.7458(2) 0.8015(2) 0.0334(12) Uani 1 1 d . . . . .
H25A H 0.6726 0.7354 0.8264 0.040 Uiso 1 1 calc R U . . .
C26 C 0.6944(4) 0.76577(19) 0.7472(2) 0.0362(12) Uani 1 1 d . . . . .
H26A H 0.6385 0.7712 0.7291 0.043 Uiso 1 1 calc R U . . .
C27 C 0.7727(4) 0.7763(2) 0.7245(3) 0.0445(15) Uani 1 1 d . . . . .
H27A H 0.7794 0.7896 0.6879 0.053 Uiso 1 1 calc R U . . .
C28 C 0.8381(4) 0.7639(2) 0.7649(3) 0.0449(16) Uani 1 1 d . . . . .
H28A H 0.8977 0.7685 0.7607 0.054 Uiso 1 1 calc R U . . .
C29 C 0.8040(3) 0.7433(2) 0.8139(2) 0.0350(12) Uani 1 1 d . . . . .
C30 C 0.8670(5) 0.6493(3) 0.8912(3) 0.0582(18) Uani 1 1 d . . . . .
H30A H 0.8940 0.6326 0.8602 0.087 Uiso 1 1 calc R U . . .
H30B H 0.8084 0.6357 0.8925 0.087 Uiso 1 1 calc R U . . .
H30C H 0.9006 0.6414 0.9268 0.087 Uiso 1 1 calc R U . . .
C31 C 0.8061(4) 0.7479(3) 0.9406(3) 0.060(2) Uani 1 1 d . . . . .
H31A H 0.8376 0.7372 0.9760 0.090 Uiso 1 1 calc R U . . .
H31B H 0.7477 0.7335 0.9387 0.090 Uiso 1 1 calc R U . . .
H31C H 0.8033 0.7863 0.9386 0.090 Uiso 1 1 calc R U . . .
C32 C 0.9753(4) 0.7480(3) 0.8841(3) 0.066(2) Uani 1 1 d . . . . .
H32A H 1.0030 0.7365 0.8509 0.099 Uiso 1 1 calc R U . . .
H32B H 1.0077 0.7344 0.9180 0.099 Uiso 1 1 calc R U . . .
H32C H 0.9742 0.7865 0.8855 0.099 Uiso 1 1 calc R U . . .
C33 C 0.6553(4) 0.5802(2) 0.7154(2) 0.0374(13) Uani 1 1 d . . . . .
H33A H 0.6827 0.5469 0.7179 0.045 Uiso 1 1 calc R U . . .
C34 C 0.6420(3) 0.6101(2) 0.6669(2) 0.0331(12) Uani 1 1 d . . . . .
H34A H 0.6592 0.6010 0.6309 0.040 Uiso 1 1 calc R U . . .
C35 C 0.5984(3) 0.6566(2) 0.6804(2) 0.0322(11) Uani 1 1 d . . . . .
H35A H 0.5810 0.6842 0.6551 0.039 Uiso 1 1 calc R U . . .
C36 C 0.5853(3) 0.6546(2) 0.7376(2) 0.0294(11) Uani 1 1 d . . . . .
H36A H 0.5569 0.6806 0.7576 0.035 Uiso 1 1 calc R U . . .
C37 C 0.6214(3) 0.6073(2) 0.7608(2) 0.0355(12) Uani 1 1 d . . . . .
C38 C 0.6960(5) 0.5353(3) 0.8545(3) 0.066(2) Uani 1 1 d . . . . .
H38A H 0.6874 0.5218 0.8920 0.100 Uiso 1 1 calc R U . . .
H38B H 0.7504 0.5548 0.8559 0.100 Uiso 1 1 calc R U . . .
H38C H 0.6979 0.5058 0.8282 0.100 Uiso 1 1 calc R U . . .
C39 C 0.5051(9) 0.5305(6) 0.8188(6) 0.053(3) Uiso 0.55 1 d . . P A 1
H39A H 0.4936 0.5147 0.8547 0.080 Uiso 0.55 1 calc R U P A 1
H39B H 0.5186 0.5028 0.7924 0.080 Uiso 0.55 1 calc R U P A 1
H39C H 0.4542 0.5500 0.8033 0.080 Uiso 0.55 1 calc R U P A 1
C40 C 0.5755(11) 0.6295(6) 0.8766(7) 0.066(4) Uiso 0.55 1 d . . P A 1
H40A H 0.5539 0.6133 0.9099 0.099 Uiso 0.55 1 calc R U P A 1
H40B H 0.5304 0.6514 0.8575 0.099 Uiso 0.55 1 calc R U P A 1
H40C H 0.6257 0.6514 0.8881 0.099 Uiso 0.55 1 calc R U P A 1
C39B C 0.5053(10) 0.5485(6) 0.8368(7) 0.049(4) Uiso 0.45 1 d . . P A 2
H39D H 0.4584 0.5719 0.8227 0.074 Uiso 0.45 1 calc R U P A 2
H39E H 0.4995 0.5402 0.8764 0.074 Uiso 0.45 1 calc R U P A 2
H39F H 0.5028 0.5159 0.8148 0.074 Uiso 0.45 1 calc R U P A 2
C40B C 0.6097(11) 0.6397(7) 0.8847(7) 0.051(4) Uiso 0.45 1 d . . P A 2
H40D H 0.5677 0.6665 0.8713 0.076 Uiso 0.45 1 calc R U P A 2
H40E H 0.6675 0.6551 0.8878 0.076 Uiso 0.45 1 calc R U P A 2
H40F H 0.5961 0.6269 0.9216 0.076 Uiso 0.45 1 calc R U P A 2
C41 C 0.9257(3) 0.6694(2) 0.6982(2) 0.0330(12) Uani 1 1 d . . . . .
H41A H 0.9489 0.7031 0.6914 0.040 Uiso 1 1 calc R U . . .
C42 C 0.9334(3) 0.6430(2) 0.7496(2) 0.0376(13) Uani 1 1 d . . . . .
H42A H 0.9618 0.6558 0.7836 0.045 Uiso 1 1 calc R U . . .
C43 C 0.8920(4) 0.5948(2) 0.7421(2) 0.0390(13) Uani 1 1 d . . . . .
H43A H 0.8872 0.5689 0.7704 0.047 Uiso 1 1 calc R U . . .
C44 C 0.8583(3) 0.5907(2) 0.6857(2) 0.0321(11) Uani 1 1 d . . . . .
H44A H 0.8277 0.5614 0.6693 0.038 Uiso 1 1 calc R U . . .
C45 C 0.8778(3) 0.63787(19) 0.65760(19) 0.0252(10) Uani 1 1 d . . . . .
C46 C 0.8186(4) 0.5943(3) 0.5428(3) 0.0556(19) Uani 1 1 d . . . . .
H46A H 0.8127 0.6024 0.5026 0.083 Uiso 1 1 calc R U . . .
H46B H 0.7636 0.5813 0.5543 0.083 Uiso 1 1 calc R U . . .
H46C H 0.8630 0.5674 0.5504 0.083 Uiso 1 1 calc R U . . .
C47 C 0.7586(3) 0.7032(2) 0.5762(2) 0.0374(12) Uani 1 1 d . . . . .
H47A H 0.7413 0.7091 0.5363 0.056 Uiso 1 1 calc R U . . .
H47B H 0.7767 0.7367 0.5939 0.056 Uiso 1 1 calc R U . . .
H47C H 0.7099 0.6890 0.5947 0.056 Uiso 1 1 calc R U . . .
C48 C 0.9453(4) 0.6873(3) 0.5550(3) 0.063(2) Uani 1 1 d . . . . .
H48A H 0.9324 0.6946 0.5149 0.094 Uiso 1 1 calc R U . . .
H48B H 0.9951 0.6637 0.5602 0.094 Uiso 1 1 calc R U . . .
H48C H 0.9584 0.7204 0.5750 0.094 Uiso 1 1 calc R U . . .
Yb3 Yb 0.75831(2) 1.01357(2) 0.78746(2) 0.01653(5) Uani 1 1 d . . . . .
N1 N 0.7591(6) 0.9194(4) 0.8431(4) 0.019(3) Uiso 0.592(4) 1 d . . P B 1
N2 N 0.7998(4) 1.1037(2) 0.7411(3) 0.0196(13) Uiso 0.592(4) 1 d . . P B 1
O1 O 0.6502(5) 1.0032(3) 0.8585(4) 0.021(2) Uiso 0.592(4) 1 d . . P B 1
O2 O 0.6467(4) 1.0837(2) 0.7897(2) 0.0200(13) Uiso 0.592(4) 1 d . . P B 1
O3 O 0.6790(4) 0.9460(3) 0.7318(3) 0.0248(17) Uiso 0.592(4) 1 d . . P B 1
O4 O 0.7898(3) 1.0072(2) 0.6852(2) 0.0230(12) Uiso 0.592(4) 1 d . . P B 1
O5 O 0.9049(4) 0.9733(2) 0.8040(3) 0.0241(13) Uiso 0.592(4) 1 d . . P B 1
O6 O 0.8629(4) 1.0658(3) 0.8496(3) 0.0253(15) Uiso 0.592(4) 1 d . . P B 1
C49 C 0.7243(6) 0.9292(4) 0.8982(4) 0.021(2) Uiso 0.592(4) 1 d . . P B 1
H49A H 0.7653 0.9512 0.9218 0.025 Uiso 0.592(4) 1 calc R U P B 1
H49B H 0.7181 0.8952 0.9177 0.025 Uiso 0.592(4) 1 calc R U P B 1
C50 C 0.6382(6) 0.9564(3) 0.8912(4) 0.019(2) Uiso 0.592(4) 1 d . . P B 1
H50A H 0.5945 0.9332 0.8715 0.023 Uiso 0.592(4) 1 calc R U P B 1
H50B H 0.6188 0.9658 0.9283 0.023 Uiso 0.592(4) 1 calc R U P B 1
C51 C 0.5710(5) 1.0325(3) 0.8495(4) 0.0207(18) Uiso 0.592(4) 1 d . . P B 1
H51A H 0.5403 1.0324 0.8841 0.025 Uiso 0.592(4) 1 calc R U P B 1
H51B H 0.5332 1.0161 0.8190 0.025 Uiso 0.592(4) 1 calc R U P B 1
C52 C 0.5914(5) 1.0871(3) 0.8341(3) 0.0262(17) Uiso 0.592(4) 1 d . . P B 1
H52A H 0.5382 1.1065 0.8215 0.031 Uiso 0.592(4) 1 calc R U P B 1
H52B H 0.6206 1.1058 0.8668 0.031 Uiso 0.592(4) 1 calc R U P B 1
C53 C 0.6558(5) 1.1335(3) 0.7618(4) 0.0241(16) Uiso 0.592(4) 1 d . . P B 1
H53A H 0.6775 1.1605 0.7893 0.029 Uiso 0.592(4) 1 calc R U P B 1
H53B H 0.5993 1.1453 0.7443 0.029 Uiso 0.592(4) 1 calc R U P B 1
C54 C 0.7178(5) 1.1269(3) 0.7176(3) 0.0253(17) Uiso 0.592(4) 1 d . . P B 1
H54A H 0.6917 1.1039 0.6874 0.030 Uiso 0.592(4) 1 calc R U P B 1
H54B H 0.7290 1.1616 0.7009 0.030 Uiso 0.592(4) 1 calc R U P B 1
C55 C 0.7073(6) 0.8819(3) 0.8073(3) 0.0218(17) Uiso 0.592(4) 1 d . . P B 1
H55A H 0.6771 0.8579 0.8316 0.026 Uiso 0.592(4) 1 calc R U P B 1
H55B H 0.7464 0.8604 0.7861 0.026 Uiso 0.592(4) 1 calc R U P B 1
C56 C 0.6421(5) 0.9075(3) 0.7664(3) 0.0223(16) Uiso 0.592(4) 1 d . . P B 1
H56A H 0.6134 0.8801 0.7420 0.027 Uiso 0.592(4) 1 calc R U P B 1
H56B H 0.5977 0.9246 0.7874 0.027 Uiso 0.592(4) 1 calc R U P B 1
C57 C 0.7192(5) 0.9242(4) 0.6847(4) 0.0296(18) Uiso 0.592(4) 1 d . . P B 1
H57A H 0.6790 0.9004 0.6626 0.035 Uiso 0.592(4) 1 calc R U P B 1
H57B H 0.7714 0.9040 0.6979 0.035 Uiso 0.592(4) 1 calc R U P B 1
C58 C 0.7426(6) 0.9709(4) 0.6493(4) 0.0291(18) Uiso 0.592(4) 1 d . . P B 1
H58A H 0.7778 0.9591 0.6191 0.035 Uiso 0.592(4) 1 calc R U P B 1
H58B H 0.6898 0.9878 0.6318 0.035 Uiso 0.592(4) 1 calc R U P B 1
C59 C 0.8163(5) 1.0522(3) 0.6540(4) 0.0285(18) Uiso 0.592(4) 1 d . . P B 1
H59A H 0.7662 1.0675 0.6315 0.034 Uiso 0.592(4) 1 calc R U P B 1
H59B H 0.8593 1.0414 0.6281 0.034 Uiso 0.592(4) 1 calc R U P B 1
C60 C 0.8553(5) 1.0927(3) 0.6959(4) 0.0291(18) Uiso 0.592(4) 1 d . . P B 1
H60A H 0.9116 1.0797 0.7125 0.035 Uiso 0.592(4) 1 calc R U P B 1
H60B H 0.8656 1.1259 0.6757 0.035 Uiso 0.592(4) 1 calc R U P B 1
C61 C 0.8485(5) 0.8992(3) 0.8535(4) 0.0262(17) Uiso 0.592(4) 1 d . . P B 1
H61A H 0.8474 0.8603 0.8551 0.031 Uiso 0.592(4) 1 calc R U P B 1
H61B H 0.8741 0.9123 0.8902 0.031 Uiso 0.592(4) 1 calc R U P B 1
C62 C 0.9029(6) 0.9167(4) 0.8077(4) 0.0312(19) Uiso 0.592(4) 1 d . . P B 1
H62A H 0.9622 0.9032 0.8157 0.037 Uiso 0.592(4) 1 calc R U P B 1
H62B H 0.8791 0.9019 0.7713 0.037 Uiso 0.592(4) 1 calc R U P B 1
C63 C 0.9637(5) 0.9960(3) 0.8468(4) 0.0235(16) Uiso 0.592(4) 1 d . . P B 1
H63A H 1.0236 0.9863 0.8405 0.028 Uiso 0.592(4) 1 calc R U P B 1
H63B H 0.9511 0.9830 0.8843 0.028 Uiso 0.592(4) 1 calc R U P B 1
C64 C 0.9526(5) 1.0555(3) 0.8437(4) 0.0285(18) Uiso 0.592(4) 1 d . . P B 1
H64A H 0.9891 1.0728 0.8743 0.034 Uiso 0.592(4) 1 calc R U P B 1
H64B H 0.9691 1.0689 0.8073 0.034 Uiso 0.592(4) 1 calc R U P B 1
C65 C 0.8404(5) 1.1214(3) 0.8419(4) 0.0271(18) Uiso 0.592(4) 1 d . . P B 1
H65A H 0.8796 1.1429 0.8674 0.033 Uiso 0.592(4) 1 calc R U P B 1
H65B H 0.7810 1.1270 0.8523 0.033 Uiso 0.592(4) 1 calc R U P B 1
C66 C 0.8465(5) 1.1390(3) 0.7826(4) 0.0243(16) Uiso 0.592(4) 1 d . . P B 1
H66A H 0.8226 1.1750 0.7780 0.029 Uiso 0.592(4) 1 calc R U P B 1
H66B H 0.9078 1.1404 0.7749 0.029 Uiso 0.592(4) 1 calc R U P B 1
N1B N 0.7556(9) 0.9188(6) 0.8319(6) 0.021(4) Uiso 0.408(4) 1 d . . P B 2
N2B N 0.7915(6) 1.1122(4) 0.7672(5) 0.024(2) Uiso 0.408(4) 1 d . . P B 2
O1B O 0.6614(8) 1.0034(5) 0.8677(5) 0.021(3) Uiso 0.408(4) 1 d . . P B 2
O2B O 0.6278(6) 1.0690(4) 0.7787(4) 0.026(2) Uiso 0.408(4) 1 d . . P B 2
O3B O 0.6976(6) 0.9467(4) 0.7208(4) 0.021(2) Uiso 0.408(4) 1 d . . P B 2
O4B O 0.7805(5) 1.0321(4) 0.6867(4) 0.0275(19) Uiso 0.408(4) 1 d . . P B 2
O5B O 0.8993(5) 0.9640(3) 0.7827(4) 0.0210(18) Uiso 0.408(4) 1 d . . P B 2
O6B O 0.8746(5) 1.0487(4) 0.8525(3) 0.0179(19) Uiso 0.408(4) 1 d . . P B 2
C49B C 0.7393(10) 0.9235(6) 0.8898(6) 0.023(4) Uiso 0.408(4) 1 d . . P B 2
H49C H 0.7905 0.9394 0.9105 0.027 Uiso 0.408(4) 1 calc R U P B 2
H49D H 0.7321 0.8878 0.9051 0.027 Uiso 0.408(4) 1 calc R U P B 2
C50B C 0.6611(9) 0.9561(5) 0.9010(6) 0.022(3) Uiso 0.408(4) 1 d . . P B 2
H50C H 0.6080 0.9357 0.8909 0.026 Uiso 0.408(4) 1 calc R U P B 2
H50D H 0.6631 0.9652 0.9414 0.026 Uiso 0.408(4) 1 calc R U P B 2
C51B C 0.5857(8) 1.0340(5) 0.8685(6) 0.024(3) Uiso 0.408(4) 1 d . . P B 2
H51C H 0.5975 1.0663 0.8909 0.029 Uiso 0.408(4) 1 calc R U P B 2
H51D H 0.5402 1.0137 0.8853 0.029 Uiso 0.408(4) 1 calc R U P B 2
C52B C 0.5572(7) 1.0480(5) 0.8078(5) 0.027(3) Uiso 0.408(4) 1 d . . P B 2
H52C H 0.5342 1.0162 0.7879 0.032 Uiso 0.408(4) 1 calc R U P B 2
H52D H 0.5104 1.0744 0.8071 0.032 Uiso 0.408(4) 1 calc R U P B 2
C53B C 0.6413(8) 1.1251(5) 0.7911(6) 0.032(3) Uiso 0.408(4) 1 d . . P B 2
H53C H 0.6604 1.1304 0.8313 0.039 Uiso 0.408(4) 1 calc R U P B 2
H53D H 0.5877 1.1452 0.7820 0.039 Uiso 0.408(4) 1 calc R U P B 2
C54B C 0.7106(8) 1.1422(5) 0.7542(5) 0.029(3) Uiso 0.408(4) 1 d . . P B 2
H54C H 0.6900 1.1367 0.7142 0.035 Uiso 0.408(4) 1 calc R U P B 2
H54D H 0.7222 1.1802 0.7598 0.035 Uiso 0.408(4) 1 calc R U P B 2
C55B C 0.6794(9) 0.8929(5) 0.7993(5) 0.027(3) Uiso 0.408(4) 1 d . . P B 2
H55C H 0.6752 0.8560 0.8121 0.033 Uiso 0.408(4) 1 calc R U P B 2
H55D H 0.6261 0.9113 0.8079 0.033 Uiso 0.408(4) 1 calc R U P B 2
C56B C 0.6851(8) 0.8933(5) 0.7377(5) 0.028(3) Uiso 0.408(4) 1 d . . P B 2
H56C H 0.7339 0.8713 0.7278 0.033 Uiso 0.408(4) 1 calc R U P B 2
H56D H 0.6316 0.8791 0.7182 0.033 Uiso 0.408(4) 1 calc R U P B 2
C57B C 0.7221(8) 0.9486(5) 0.6626(5) 0.027(3) Uiso 0.408(4) 1 d . . P B 2
H57C H 0.7795 0.9324 0.6604 0.033 Uiso 0.408(4) 1 calc R U P B 2
H57D H 0.6798 0.9289 0.6374 0.033 Uiso 0.408(4) 1 calc R U P B 2
C58B C 0.7240(9) 1.0038(5) 0.6456(6) 0.035(3) Uiso 0.408(4) 1 d . . P B 2
H58C H 0.7454 1.0068 0.6079 0.043 Uiso 0.408(4) 1 calc R U P B 2
H58D H 0.6653 1.0189 0.6440 0.043 Uiso 0.408(4) 1 calc R U P B 2
C59B C 0.8022(9) 1.0839(5) 0.6682(6) 0.036(3) Uiso 0.408(4) 1 d . . P B 2
H59C H 0.7498 1.1023 0.6521 0.043 Uiso 0.408(4) 1 calc R U P B 2
H59D H 0.8431 1.0815 0.6388 0.043 Uiso 0.408(4) 1 calc R U P B 2
C60B C 0.8422(8) 1.1137(5) 0.7179(5) 0.029(3) Uiso 0.408(4) 1 d . . P B 2
H60C H 0.8999 1.0988 0.7286 0.035 Uiso 0.408(4) 1 calc R U P B 2
H60D H 0.8499 1.1508 0.7068 0.035 Uiso 0.408(4) 1 calc R U P B 2
C61B C 0.8378(7) 0.8886(5) 0.8286(5) 0.023(2) Uiso 0.408(4) 1 d . . P B 2
H61C H 0.8242 0.8509 0.8224 0.028 Uiso 0.408(4) 1 calc R U P B 2
H61D H 0.8734 0.8919 0.8647 0.028 Uiso 0.408(4) 1 calc R U P B 2
C62B C 0.8886(8) 0.9084(5) 0.7815(6) 0.028(3) Uiso 0.408(4) 1 d . . P B 2
H62C H 0.9459 0.8914 0.7846 0.033 Uiso 0.408(4) 1 calc R U P B 2
H62D H 0.8586 0.8980 0.7450 0.033 Uiso 0.408(4) 1 calc R U P B 2
C63B C 0.9720(7) 0.9842(4) 0.8174(5) 0.019(2) Uiso 0.408(4) 1 d . . P B 2
H63C H 1.0039 1.0095 0.7955 0.023 Uiso 0.408(4) 1 calc R U P B 2
H63D H 1.0113 0.9550 0.8293 0.023 Uiso 0.408(4) 1 calc R U P B 2
C64B C 0.9427(7) 1.0112(4) 0.8683(5) 0.020(2) Uiso 0.408(4) 1 d . . P B 2
H64C H 0.9215 0.9846 0.8941 0.024 Uiso 0.408(4) 1 calc R U P B 2
H64D H 0.9920 1.0297 0.8884 0.024 Uiso 0.408(4) 1 calc R U P B 2
C65B C 0.9114(7) 1.0990(4) 0.8402(5) 0.022(2) Uiso 0.408(4) 1 d . . P B 2
H65C H 0.9552 1.0946 0.8129 0.027 Uiso 0.408(4) 1 calc R U P B 2
H65D H 0.9397 1.1146 0.8750 0.027 Uiso 0.408(4) 1 calc R U P B 2
C66B C 0.8404(7) 1.1342(5) 0.8161(6) 0.024(2) Uiso 0.408(4) 1 d . . P B 2
H66C H 0.8008 1.1414 0.8454 0.028 Uiso 0.408(4) 1 calc R U P B 2
H66D H 0.8655 1.1682 0.8055 0.028 Uiso 0.408(4) 1 calc R U P B 2
C67 C 0.2916(5) 0.6271(3) 0.9779(3) 0.069(2) Uiso 1 1 d . . . . .
C68 C 0.2320(6) 0.6647(4) 0.9775(4) 0.087(3) Uiso 1 1 d . . . . .
H68A H 0.2451 0.6984 0.9632 0.104 Uiso 1 1 calc R U . . .
C69 C 0.1542(8) 0.6573(5) 0.9965(5) 0.119(4) Uiso 1 1 d . . . . .
H69A H 0.1137 0.6852 0.9963 0.143 Uiso 1 1 calc R U . . .
C70 C 0.1348(8) 0.6081(5) 1.0163(5) 0.110(4) Uiso 1 1 d . . . . .
H70A H 0.0795 0.6013 1.0285 0.132 Uiso 1 1 calc R U . . .
C71 C 0.1940(6) 0.5701(4) 1.0182(4) 0.089(3) Uiso 1 1 d . . . . .
H71A H 0.1803 0.5367 1.0331 0.107 Uiso 1 1 calc R U . . .
C72 C 0.2702(6) 0.5771(3) 1.0003(4) 0.074(2) Uiso 1 1 d . . . . .
H72A H 0.3109 0.5492 1.0023 0.089 Uiso 1 1 calc R U . . .
C73 C 0.3754(7) 0.6368(4) 0.9580(5) 0.106(3) Uiso 1 1 d . . . . .
H73A H 0.4082 0.6039 0.9586 0.159 Uiso 1 1 calc R U . . .
H73B H 0.4065 0.6627 0.9824 0.159 Uiso 1 1 calc R U . . .
H73C H 0.3681 0.6504 0.9195 0.159 Uiso 1 1 calc R U . . .
C74 C 0.9698(3) 0.94884(18) 0.6202(2) 0.086(3) Uiso 1 1 d G . . . .
C75 C 0.9547(3) 0.89839(19) 0.6392(2) 0.079(2) Uiso 1 1 d G . . . .
H75 H 0.9782 0.8880 0.6755 0.094 Uiso 1 1 calc R U . . .
C76 C 0.9057(4) 0.86277(18) 0.6060(3) 0.074(2) Uiso 1 1 d G . . . .
H76 H 0.8960 0.8284 0.6199 0.089 Uiso 1 1 calc R U . . .
C77 C 0.8709(4) 0.8769(2) 0.5529(2) 0.105(3) Uiso 1 1 d G . . . .
H77 H 0.8385 0.8523 0.5299 0.127 Uiso 1 1 calc R U . . .
C78 C 0.8841(4) 0.9277(3) 0.5337(2) 0.141(5) Uiso 1 1 d G . . . .
H78 H 0.8600 0.9380 0.4975 0.169 Uiso 1 1 calc R U . . .
C79 C 0.9325(4) 0.9632(2) 0.5672(2) 0.107(3) Uiso 1 1 d G . . . .
H79 H 0.9403 0.9979 0.5539 0.129 Uiso 1 1 calc R U . . .
C80 C 1.0252(5) 0.9873(3) 0.6552(3) 0.113(4) Uiso 1 1 d G . . . .
H80A H 0.9904 1.0049 0.6820 0.170 Uiso 1 1 calc R U . . .
H80B H 1.0484 1.0136 0.6306 0.170 Uiso 1 1 calc R U . . .
H80C H 1.0727 0.9684 0.6758 0.170 Uiso 1 1 calc R U . . .
C81 C 0.6176(3) 0.8931(2) 0.5414(2) 0.1174(15) Uiso 1 1 d G . . . .
C82 C 0.6328(4) 0.8414(2) 0.5576(3) 0.1174(15) Uiso 1 1 d G . . . .
H82 H 0.6795 0.8228 0.5439 0.141 Uiso 1 1 calc R U . . .
C83 C 0.5809(5) 0.8161(2) 0.5937(3) 0.1174(15) Uiso 1 1 d G . . . .
H83 H 0.5925 0.7807 0.6044 0.141 Uiso 1 1 calc R U . . .
C84 C 0.5123(4) 0.8423(3) 0.6142(3) 0.1174(15) Uiso 1 1 d G . . . .
H84 H 0.4761 0.8248 0.6382 0.141 Uiso 1 1 calc R U . . .
C85 C 0.4972(4) 0.8945(3) 0.5992(3) 0.1174(15) Uiso 1 1 d G . . . .
H85 H 0.4507 0.9130 0.6133 0.141 Uiso 1 1 calc R U . . .
C86 C 0.5497(4) 0.9196(2) 0.5636(3) 0.1174(15) Uiso 1 1 d G . . . .
H86 H 0.5393 0.9555 0.5540 0.141 Uiso 1 1 calc R U . . .
C87 C 0.6720(5) 0.9204(3) 0.5008(3) 0.1174(15) Uiso 1 1 d G . . . .
H87A H 0.6738 0.8989 0.4669 0.176 Uiso 1 1 calc R U . . .
H87B H 0.7305 0.9251 0.5185 0.176 Uiso 1 1 calc R U . . .
H87C H 0.6469 0.9549 0.4908 0.176 Uiso 1 1 calc R 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 Cnt1 2.495 . ?
Yb1 Cnt2 2.507 . ?
Yb1 Cnt3 2.507 . ?
Yb2 Cnt4 2.494 . ?
Yb2 Cnt5 2.497 . ?
Yb2 Cnt6 2.483 . ?
Yb1 C2 2.717(5) . ?
Yb1 C18 2.738(4) . ?
Yb1 C3 2.739(5) . ?
Yb1 C17 2.744(4) . ?
Yb1 C10 2.753(5) . ?
Yb1 C9 2.764(5) . ?
Yb1 C11 2.765(5) . ?
Yb1 C1 2.766(5) . ?
Yb1 C19 2.794(4) . ?
Yb1 C4 2.799(4) . ?
Yb1 C21 2.804(4) . ?
Yb1 C13 2.806(5) . ?
Yb1 C12 2.809(5) . ?
Yb1 C5 2.821(4) . ?
Yb1 C20 2.825(4) . ?
Si1 C5 1.849(5) . ?
Si1 C7 1.866(6) . ?
Si1 C6 1.867(5) . ?
Si1 C8 1.876(6) . ?
Si2 C13 1.850(5) . ?
Si2 C15 1.873(7) . ?
Si2 C14 1.873(6) . ?
Si2 C16 1.887(6) . ?
Si3 C21 1.843(5) . ?
Si3 C24 1.864(5) . ?
Si3 C23 1.876(6) . ?
Si3 C22 1.880(5) . ?
C1 C2 1.406(8) . ?
C1 C5 1.428(6) . ?
C2 C3 1.396(8) . ?
C3 C4 1.407(7) . ?
C4 C5 1.415(7) . ?
C9 C10 1.396(8) . ?
C9 C13 1.421(6) . ?
C10 C11 1.415(7) . ?
C11 C12 1.405(7) . ?
C12 C13 1.417(7) . ?
C17 C18 1.399(7) . ?
C17 C21 1.429(7) . ?
C18 C19 1.423(7) . ?
C19 C20 1.398(7) . ?
C20 C21 1.431(7) . ?
Yb2 C25 2.731(5) . ?
Yb2 C26 2.737(5) . ?
Yb2 C35 2.742(5) . ?
Yb2 C34 2.744(5) . ?
Yb2 C43 2.753(5) . ?
Yb2 C45 2.754(4) . ?
Yb2 C41 2.755(5) . ?
Yb2 C42 2.756(5) . ?
Yb2 C44 2.762(5) . ?
Yb2 C27 2.772(5) . ?
Yb2 C33 2.780(5) . ?
Yb2 C36 2.780(5) . ?
Yb2 C29 2.784(5) . ?
Yb2 C37 2.802(5) . ?
Yb2 C28 2.806(5) . ?
Si4 C29 1.844(6) . ?
Si4 C32 1.867(7) . ?
Si4 C30 1.871(7) . ?
Si4 C31 1.873(6) . ?
Si5 C40 1.757(16) . ?
Si5 C39B 1.772(16) . ?
Si5 C37 1.843(6) . ?
Si5 C38 1.868(8) . ?
Si5 C40B 1.989(16) . ?
Si5 C39 2.009(14) . ?
Si6 C45 1.840(5) . ?
Si6 C48 1.871(7) . ?
Si6 C47 1.874(5) . ?
Si6 C46 1.874(7) . ?
C25 C26 1.402(8) . ?
C25 C29 1.413(7) . ?
C26 C27 1.404(8) . ?
C27 C28 1.382(9) . ?
C28 C29 1.425(8) . ?
C33 C34 1.386(8) . ?
C33 C37 1.425(8) . ?
C34 C35 1.415(7) . ?
C35 C36 1.400(7) . ?
C36 C37 1.419(8) . ?
C41 C42 1.395(8) . ?
C41 C45 1.420(7) . ?
C42 C43 1.390(8) . ?
C43 C44 1.409(7) . ?
C44 C45 1.420(7) . ?
Yb3 O3 2.444(7) . ?
Yb3 O6B 2.454(8) . ?
Yb3 O3B 2.462(9) . ?
Yb3 O2B 2.471(9) . ?
Yb3 O6 2.493(6) . ?
Yb3 O2 2.496(6) . ?
Yb3 O5 2.506(6) . ?
Yb3 O4B 2.507(8) . ?
Yb3 O1 2.508(8) . ?
Yb3 O4 2.539(5) . ?
Yb3 O5B 2.547(8) . ?
Yb3 O1B 2.554(12) . ?
Yb3 N2B 2.613(10) . ?
Yb3 N1B 2.634(15) . ?
N1 C55 1.476(13) . ?
N1 C49 1.485(14) . ?
N1 C61 1.488(13) . ?
N2 C60 1.468(11) . ?
N2 C54 1.476(10) . ?
N2 C66 1.480(10) . ?
O1 C50 1.443(12) . ?
O1 C51 1.445(12) . ?
O2 C52 1.426(9) . ?
O2 C53 1.445(10) . ?
O3 C56 1.432(10) . ?
O3 C57 1.444(11) . ?
O4 C58 1.422(10) . ?
O4 C59 1.442(10) . ?
O5 C63 1.436(10) . ?
O5 C62 1.443(10) . ?
O6 C64 1.443(10) . ?
O6 C65 1.462(11) . ?
C49 C50 1.508(13) . ?
C51 C52 1.477(11) . ?
C53 C54 1.500(11) . ?
C55 C56 1.497(11) . ?
C57 C58 1.520(12) . ?
C59 C60 1.527(12) . ?
C61 C62 1.508(12) . ?
C63 C64 1.522(11) . ?
C65 C66 1.499(11) . ?
N1B C49B 1.43(2) . ?
N1B C61B 1.503(18) . ?
N1B C55B 1.516(19) . ?
N2B C66B 1.451(16) . ?
N2B C60B 1.475(16) . ?
N2B C54B 1.485(15) . ?
O1B C51B 1.416(17) . ?
O1B C50B 1.442(17) . ?
O2B C52B 1.454(14) . ?
O2B C53B 1.466(16) . ?
O3B C56B 1.434(15) . ?
O3B C57B 1.476(16) . ?
O4B C59B 1.438(16) . ?
O4B C58B 1.452(16) . ?
O5B C62B 1.424(15) . ?
O5B C63B 1.441(13) . ?
O6B C65B 1.441(14) . ?
O6B C64B 1.455(14) . ?
C49B C50B 1.517(19) . ?
C51B C52B 1.522(17) . ?
C53B C54B 1.518(17) . ?
C55B C56B 1.484(17) . ?
C57B C58B 1.461(18) . ?
C59B C60B 1.498(18) . ?
C61B C62B 1.515(17) . ?
C63B C64B 1.500(14) . ?
C65B C66B 1.502(16) . ?
C67 C68 1.335(12) . ?
C67 C72 1.429(11) . ?
C67 C73 1.451(12) . ?
C68 C69 1.343(14) . ?
C69 C70 1.381(15) . ?
C70 C71 1.335(14) . ?
C71 C72 1.310(12) . ?
C74 C75 1.3869 . ?
C74 C79 1.3967 . ?
C74 C80 1.5108 . ?
C75 C76 1.3888 . ?
C76 C77 1.3847 . ?
C77 C78 1.3897 . ?
C78 C79 1.3865 . ?
C81 C82 1.3869 . ?
C81 C86 1.3967 . ?
C81 C87 1.5108 . ?
C82 C83 1.3891 . ?
C83 C84 1.3848 . ?
C84 C85 1.3899 . ?
C85 C86 1.3866 . ?

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
Cnt1 Yb1 Cnt2 119.8 . . ?
Cnt1 Yb1 Cnt3 120.3 . . ?
Cnt2 Yb1 Cnt3 119.7 . . ?
Cnt4 Yb2 Cnt5 119.7 . . ?
Cnt4 Yb2 Cnt6 119.0 . . ?
Cnt5 Yb2 Cnt6 121.1 . . ?
C2 Yb1 C18 109.55(15) . . ?
C2 Yb1 C3 29.64(17) . . ?
C18 Yb1 C3 124.66(15) . . ?
C2 Yb1 C17 122.86(15) . . ?
C18 Yb1 C17 29.57(14) . . ?
C3 Yb1 C17 148.39(16) . . ?
C2 Yb1 C10 124.50(16) . . ?
C18 Yb1 C10 122.87(15) . . ?
C3 Yb1 C10 98.88(17) . . ?
C17 Yb1 C10 111.96(16) . . ?
C2 Yb1 C9 113.16(16) . . ?
C18 Yb1 C9 114.81(14) . . ?
C3 Yb1 C9 83.55(16) . . ?
C17 Yb1 C9 120.54(15) . . ?
C10 Yb1 C9 29.31(16) . . ?
C2 Yb1 C11 153.62(15) . . ?
C18 Yb1 C11 96.47(15) . . ?
C3 Yb1 C11 128.27(16) . . ?
C17 Yb1 C11 82.25(15) . . ?
C10 Yb1 C11 29.72(15) . . ?
C9 Yb1 C11 48.51(16) . . ?
C2 Yb1 C1 29.70(16) . . ?
C18 Yb1 C1 121.67(14) . . ?
C3 Yb1 C1 48.85(16) . . ?
C17 Yb1 C1 118.36(14) . . ?
C10 Yb1 C1 114.61(14) . . ?
C9 Yb1 C1 120.01(14) . . ?
C11 Yb1 C1 134.59(15) . . ?
C2 Yb1 C19 80.18(15) . . ?
C18 Yb1 C19 29.79(15) . . ?
C3 Yb1 C19 100.10(15) . . ?
C17 Yb1 C19 48.69(15) . . ?
C10 Yb1 C19 152.01(15) . . ?
C9 Yb1 C19 134.63(15) . . ?
C11 Yb1 C19 126.08(15) . . ?
C1 Yb1 C19 93.38(14) . . ?
C2 Yb1 C4 48.25(15) . . ?
C18 Yb1 C4 154.06(15) . . ?
C3 Yb1 C4 29.42(14) . . ?
C17 Yb1 C4 165.92(14) . . ?
C10 Yb1 C4 76.32(15) . . ?
C9 Yb1 C4 72.40(14) . . ?
C11 Yb1 C4 105.48(15) . . ?
C1 Yb1 C4 47.96(14) . . ?
C19 Yb1 C4 127.49(15) . . ?
C2 Yb1 C21 99.69(16) . . ?
C18 Yb1 C21 49.20(14) . . ?
C3 Yb1 C21 129.26(16) . . ?
C17 Yb1 C21 29.83(14) . . ?
C10 Yb1 C21 127.17(16) . . ?
C9 Yb1 C21 147.15(15) . . ?
C11 Yb1 C21 100.61(15) . . ?
C1 Yb1 C21 88.86(14) . . ?
C19 Yb1 C21 48.82(14) . . ?
C4 Yb1 C21 136.10(14) . . ?
C2 Yb1 C13 127.14(17) . . ?
C18 Yb1 C13 85.29(14) . . ?
C3 Yb1 C13 100.06(16) . . ?
C17 Yb1 C13 95.28(14) . . ?
C10 Yb1 C13 48.96(15) . . ?
C9 Yb1 C13 29.54(13) . . ?
C11 Yb1 C13 48.97(16) . . ?
C1 Yb1 C13 146.11(14) . . ?
C19 Yb1 C13 107.20(14) . . ?
C4 Yb1 C13 98.66(14) . . ?
C21 Yb1 C13 124.98(14) . . ?
C2 Yb1 C12 156.35(17) . . ?
C18 Yb1 C12 74.99(15) . . ?
C3 Yb1 C12 128.55(16) . . ?
C17 Yb1 C12 72.85(14) . . ?
C10 Yb1 C12 48.14(14) . . ?
C9 Yb1 C12 47.77(14) . . ?
C11 Yb1 C12 29.19(15) . . ?
C1 Yb1 C12 162.49(14) . . ?
C19 Yb1 C12 103.89(14) . . ?
C4 Yb1 C12 119.52(14) . . ?
C21 Yb1 C12 100.27(14) . . ?
C13 Yb1 C12 29.23(14) . . ?
C2 Yb1 C5 49.09(14) . . ?
C18 Yb1 C5 150.83(14) . . ?
C3 Yb1 C5 49.09(14) . . ?
C17 Yb1 C5 137.56(14) . . ?
C10 Yb1 C5 85.05(14) . . ?
C9 Yb1 C5 93.66(14) . . ?
C11 Yb1 C5 107.80(14) . . ?
C1 Yb1 C5 29.59(13) . . ?
C19 Yb1 C5 122.94(14) . . ?
C4 Yb1 C5 29.16(14) . . ?
C21 Yb1 C5 108.91(14) . . ?
C13 Yb1 C5 122.86(14) . . ?
C12 Yb1 C5 133.15(14) . . ?
C2 Yb1 C20 74.82(15) . . ?
C18 Yb1 C20 48.24(14) . . ?
C3 Yb1 C20 102.87(16) . . ?
C17 Yb1 C20 48.22(14) . . ?
C10 Yb1 C20 156.62(16) . . ?
C9 Yb1 C20 162.56(14) . . ?
C11 Yb1 C20 128.73(15) . . ?
C1 Yb1 C20 74.92(14) . . ?
C19 Yb1 C20 28.81(14) . . ?
C4 Yb1 C20 120.64(14) . . ?
C21 Yb1 C20 29.46(14) . . ?
C13 Yb1 C20 133.24(14) . . ?
C12 Yb1 C20 119.68(14) . . ?
C5 Yb1 C20 102.82(14) . . ?
C5 Si1 C7 108.8(3) . . ?
C5 Si1 C6 113.9(2) . . ?
C7 Si1 C6 107.6(3) . . ?
C5 Si1 C8 109.7(3) . . ?
C7 Si1 C8 110.0(3) . . ?
C6 Si1 C8 106.8(3) . . ?
C13 Si2 C15 111.1(3) . . ?
C13 Si2 C14 109.7(3) . . ?
C15 Si2 C14 109.5(3) . . ?
C13 Si2 C16 110.3(3) . . ?
C15 Si2 C16 107.6(3) . . ?
C14 Si2 C16 108.6(3) . . ?
C21 Si3 C24 110.2(2) . . ?
C21 Si3 C23 111.5(2) . . ?
C24 Si3 C23 110.8(3) . . ?
C21 Si3 C22 110.3(2) . . ?
C24 Si3 C22 107.7(3) . . ?
C23 Si3 C22 106.1(3) . . ?
C2 C1 C5 108.7(5) . . ?
C2 C1 Yb1 73.2(3) . . ?
C5 C1 Yb1 77.3(3) . . ?
C3 C2 C1 108.7(4) . . ?
C3 C2 Yb1 76.0(3) . . ?
C1 C2 Yb1 77.1(3) . . ?
C2 C3 C4 107.2(5) . . ?
C2 C3 Yb1 74.3(3) . . ?
C4 C3 Yb1 77.6(3) . . ?
C3 C4 C5 110.0(4) . . ?
C3 C4 Yb1 72.9(3) . . ?
C5 C4 Yb1 76.3(2) . . ?
C4 C5 C1 105.5(4) . . ?
C4 C5 Si1 125.8(3) . . ?
C1 C5 Si1 128.3(4) . . ?
C4 C5 Yb1 74.6(2) . . ?
C1 C5 Yb1 73.1(2) . . ?
Si1 C5 Yb1 123.0(2) . . ?
C10 C9 C13 109.8(5) . . ?
C10 C9 Yb1 74.9(3) . . ?
C13 C9 Yb1 76.9(3) . . ?
C9 C10 C11 107.8(4) . . ?
C9 C10 Yb1 75.8(3) . . ?
C11 C10 Yb1 75.6(3) . . ?
C12 C11 C10 107.1(5) . . ?
C12 C11 Yb1 77.1(3) . . ?
C10 C11 Yb1 74.6(3) . . ?
C11 C12 C13 109.8(4) . . ?
C11 C12 Yb1 73.7(3) . . ?
C13 C12 Yb1 75.3(3) . . ?
C12 C13 C9 105.4(4) . . ?
C12 C13 Si2 127.1(4) . . ?
C9 C13 Si2 127.5(4) . . ?
C12 C13 Yb1 75.5(3) . . ?
C9 C13 Yb1 73.6(3) . . ?
Si2 C13 Yb1 117.9(2) . . ?
C18 C17 C21 109.3(4) . . ?
C18 C17 Yb1 75.0(2) . . ?
C21 C17 Yb1 77.4(2) . . ?
C17 C18 C19 108.1(4) . . ?
C17 C18 Yb1 75.5(3) . . ?
C19 C18 Yb1 77.3(3) . . ?
C20 C19 C18 107.5(4) . . ?
C20 C19 Yb1 76.8(3) . . ?
C18 C19 Yb1 72.9(3) . . ?
C19 C20 C21 109.7(4) . . ?
C19 C20 Yb1 74.4(3) . . ?
C21 C20 Yb1 74.5(2) . . ?
C17 C21 C20 105.4(4) . . ?
C17 C21 Si3 126.1(4) . . ?
C20 C21 Si3 127.8(4) . . ?
C17 C21 Yb1 72.8(2) . . ?
C20 C21 Yb1 76.1(2) . . ?
Si3 C21 Yb1 123.7(2) . . ?
C25 Yb2 C26 29.72(17) . . ?
C25 Yb2 C35 93.45(16) . . ?
C26 Yb2 C35 78.76(17) . . ?
C25 Yb2 C34 121.83(16) . . ?
C26 Yb2 C34 108.31(17) . . ?
C35 Yb2 C34 29.89(16) . . ?
C25 Yb2 C43 132.23(17) . . ?
C26 Yb2 C43 152.78(18) . . ?
C35 Yb2 C43 128.44(17) . . ?
C34 Yb2 C43 98.74(17) . . ?
C25 Yb2 C45 145.15(15) . . ?
C26 Yb2 C45 128.12(16) . . ?
C35 Yb2 C45 108.67(14) . . ?
C34 Yb2 C45 86.62(15) . . ?
C43 Yb2 C45 49.17(15) . . ?
C25 Yb2 C41 118.32(15) . . ?
C26 Yb2 C41 113.62(17) . . ?
C35 Yb2 C41 136.16(15) . . ?
C34 Yb2 C41 116.49(15) . . ?
C43 Yb2 C41 48.24(18) . . ?
C45 Yb2 C41 29.86(14) . . ?
C25 Yb2 C42 112.52(16) . . ?
C26 Yb2 C42 124.38(18) . . ?
C35 Yb2 C42 154.03(16) . . ?
C34 Yb2 C42 124.73(16) . . ?
C43 Yb2 C42 29.22(18) . . ?
C45 Yb2 C42 49.25(14) . . ?
C41 Yb2 C42 29.32(16) . . ?
C25 Yb2 C44 160.78(16) . . ?
C26 Yb2 C44 157.93(16) . . ?
C35 Yb2 C44 105.42(16) . . ?
C34 Yb2 C44 76.31(16) . . ?
C43 Yb2 C44 29.59(15) . . ?
C45 Yb2 C44 29.83(15) . . ?
C41 Yb2 C44 48.53(16) . . ?
C42 Yb2 C44 48.64(16) . . ?
C25 Yb2 C27 48.55(16) . . ?
C26 Yb2 C27 29.53(16) . . ?
C35 Yb2 C27 97.85(19) . . ?
C34 Yb2 C27 122.67(19) . . ?
C43 Yb2 C27 128.7(2) . . ?
C45 Yb2 C27 100.59(16) . . ?
C41 Yb2 C27 84.26(18) . . ?
C42 Yb2 C27 99.78(19) . . ?
C44 Yb2 C27 129.78(17) . . ?
C25 Yb2 C33 118.64(16) . . ?
C26 Yb2 C33 121.23(17) . . ?
C35 Yb2 C33 48.41(17) . . ?
C34 Yb2 C33 29.05(16) . . ?
C43 Yb2 C33 84.31(18) . . ?
C45 Yb2 C33 96.05(16) . . ?
C41 Yb2 C33 121.87(16) . . ?
C42 Yb2 C33 113.53(18) . . ?
C44 Yb2 C33 73.47(16) . . ?
C27 Yb2 C33 145.93(19) . . ?
C25 Yb2 C36 74.84(15) . . ?
C26 Yb2 C36 73.40(16) . . ?
C35 Yb2 C36 29.35(15) . . ?
C34 Yb2 C36 48.60(15) . . ?
C43 Yb2 C36 129.92(17) . . ?
C45 Yb2 C36 135.02(14) . . ?
C41 Yb2 C36 164.67(15) . . ?
C42 Yb2 C36 156.68(17) . . ?
C44 Yb2 C36 120.73(16) . . ?
C27 Yb2 C36 101.10(17) . . ?
C33 Yb2 C36 48.13(16) . . ?
C25 Yb2 C29 29.68(15) . . ?
C26 Yb2 C29 49.40(18) . . ?
C35 Yb2 C29 123.00(16) . . ?
C34 Yb2 C29 151.32(15) . . ?
C43 Yb2 C29 105.71(17) . . ?
C45 Yb2 C29 120.77(14) . . ?
C41 Yb2 C29 91.25(15) . . ?
C42 Yb2 C29 82.95(16) . . ?
C44 Yb2 C29 131.57(16) . . ?
C27 Yb2 C29 49.09(18) . . ?
C33 Yb2 C29 139.13(16) . . ?
C36 Yb2 C29 103.15(15) . . ?
C25 Yb2 C37 89.49(16) . . ?
C26 Yb2 C37 98.76(17) . . ?
C35 Yb2 C37 48.91(16) . . ?
C34 Yb2 C37 48.89(16) . . ?
C43 Yb2 C37 101.27(18) . . ?
C45 Yb2 C37 125.35(15) . . ?
C41 Yb2 C37 147.61(17) . . ?
C42 Yb2 C37 127.31(18) . . ?
C44 Yb2 C37 100.06(17) . . ?
C27 Yb2 C37 128.10(18) . . ?
C33 Yb2 C37 29.58(16) . . ?
C36 Yb2 C37 29.44(16) . . ?
C29 Yb2 C37 110.47(16) . . ?
C25 Yb2 C28 47.74(15) . . ?
C26 Yb2 C28 47.82(18) . . ?
C35 Yb2 C28 125.04(18) . . ?
C34 Yb2 C28 151.34(19) . . ?
C43 Yb2 C28 105.41(19) . . ?
C45 Yb2 C28 97.54(15) . . ?
C41 Yb2 C28 71.49(16) . . ?
C42 Yb2 C28 76.57(19) . . ?
C44 Yb2 C28 119.60(17) . . ?
C27 Yb2 C28 28.68(19) . . ?
C33 Yb2 C28 166.38(16) . . ?
C36 Yb2 C28 119.46(16) . . ?
C29 Yb2 C28 29.54(16) . . ?
C37 Yb2 C28 136.99(16) . . ?
C29 Si4 C32 109.7(3) . . ?
C29 Si4 C30 114.7(3) . . ?
C32 Si4 C30 108.7(4) . . ?
C29 Si4 C31 109.1(3) . . ?
C32 Si4 C31 110.1(3) . . ?
C30 Si4 C31 104.5(3) . . ?
C40 Si5 C37 111.2(6) . . ?
C39B Si5 C37 115.8(6) . . ?
C40 Si5 C38 118.6(6) . . ?
C39B Si5 C38 110.4(6) . . ?
C37 Si5 C38 110.3(3) . . ?
C39B Si5 C40B 105.8(7) . . ?
C37 Si5 C40B 107.6(6) . . ?
C38 Si5 C40B 106.4(6) . . ?
C40 Si5 C39 107.0(7) . . ?
C37 Si5 C39 105.8(5) . . ?
C38 Si5 C39 102.8(5) . . ?
C45 Si6 C48 109.1(3) . . ?
C45 Si6 C47 111.2(2) . . ?
C48 Si6 C47 107.9(3) . . ?
C45 Si6 C46 109.2(3) . . ?
C48 Si6 C46 110.6(3) . . ?
C47 Si6 C46 108.9(3) . . ?
C26 C25 C29 110.1(5) . . ?
C26 C25 Yb2 75.4(3) . . ?
C29 C25 Yb2 77.2(3) . . ?
C25 C26 C27 107.4(5) . . ?
C25 C26 Yb2 74.9(3) . . ?
C27 C26 Yb2 76.6(3) . . ?
C28 C27 C26 107.5(5) . . ?
C28 C27 Yb2 77.0(3) . . ?
C26 C27 Yb2 73.9(3) . . ?
C27 C28 C29 110.6(5) . . ?
C27 C28 Yb2 74.3(3) . . ?
C29 C28 Yb2 74.4(3) . . ?
C25 C29 C28 104.3(5) . . ?
C25 C29 Si4 127.3(4) . . ?
C28 C29 Si4 128.3(4) . . ?
C25 C29 Yb2 73.1(3) . . ?
C28 C29 Yb2 76.1(3) . . ?
Si4 C29 Yb2 118.4(3) . . ?
C34 C33 C37 109.5(5) . . ?
C34 C33 Yb2 74.0(3) . . ?
C37 C33 Yb2 76.1(3) . . ?
C33 C34 C35 107.9(5) . . ?
C33 C34 Yb2 76.9(3) . . ?
C35 C34 Yb2 75.0(3) . . ?
C36 C35 C34 107.7(5) . . ?
C36 C35 Yb2 76.8(3) . . ?
C34 C35 Yb2 75.1(3) . . ?
C35 C36 C37 109.1(5) . . ?
C35 C36 Yb2 73.8(3) . . ?
C37 C36 Yb2 76.1(3) . . ?
C36 C37 C33 105.7(5) . . ?
C36 C37 Si5 126.3(4) . . ?
C33 C37 Si5 126.6(4) . . ?
C36 C37 Yb2 74.4(3) . . ?
C33 C37 Yb2 74.3(3) . . ?
Si5 C37 Yb2 126.8(3) . . ?
C42 C41 C45 109.3(5) . . ?
C42 C41 Yb2 75.4(3) . . ?
C45 C41 Yb2 75.0(3) . . ?
C43 C42 C41 107.9(5) . . ?
C43 C42 Yb2 75.2(3) . . ?
C41 C42 Yb2 75.3(3) . . ?
C42 C43 C44 108.6(5) . . ?
C42 C43 Yb2 75.5(3) . . ?
C44 C43 Yb2 75.6(3) . . ?
C43 C44 C45 108.2(5) . . ?
C43 C44 Yb2 74.8(3) . . ?
C45 C44 Yb2 74.8(3) . . ?
C41 C45 C44 106.0(4) . . ?
C41 C45 Si6 125.9(4) . . ?
C44 C45 Si6 128.1(4) . . ?
C41 C45 Yb2 75.1(3) . . ?
C44 C45 Yb2 75.4(3) . . ?
Si6 C45 Yb2 116.1(2) . . ?
O6B Yb3 O3B 152.1(3) . . ?
O6B Yb3 O2B 113.9(3) . . ?
O3B Yb3 O2B 94.0(3) . . ?
O3 Yb3 O6 166.9(2) . . ?
O3 Yb3 O2 101.1(2) . . ?
O6 Yb3 O2 91.7(2) . . ?
O3 Yb3 O5 102.2(2) . . ?
O6 Yb3 O5 65.2(2) . . ?
O2 Yb3 O5 156.5(2) . . ?
O6B Yb3 O4B 112.6(3) . . ?
O3B Yb3 O4B 65.5(3) . . ?
O2B Yb3 O4B 89.5(3) . . ?
O3 Yb3 O1 87.5(3) . . ?
O6 Yb3 O1 95.6(2) . . ?
O2 Yb3 O1 63.2(2) . . ?
O5 Yb3 O1 120.6(2) . . ?
O3 Yb3 O4 64.0(2) . . ?
O6 Yb3 O4 115.86(19) . . ?
O2 Yb3 O4 105.01(19) . . ?
O5 Yb3 O4 82.9(2) . . ?
O1 Yb3 O4 147.3(2) . . ?
O6B Yb3 O5B 67.2(3) . . ?
O3B Yb3 O5B 85.2(3) . . ?
O2B Yb3 O5B 171.0(3) . . ?
O4B Yb3 O5B 81.9(3) . . ?
O6B Yb3 O1B 90.9(3) . . ?
O3B Yb3 O1B 101.3(4) . . ?
O2B Yb3 O1B 65.5(3) . . ?
O4B Yb3 O1B 151.5(3) . . ?
O5B Yb3 O1B 123.5(3) . . ?
O6B Yb3 N2B 67.7(3) . . ?
O3B Yb3 N2B 127.9(3) . . ?
O2B Yb3 N2B 67.2(3) . . ?
O4B Yb3 N2B 66.2(3) . . ?
O5B Yb3 N2B 106.3(3) . . ?
O1B Yb3 N2B 112.1(4) . . ?
O6B Yb3 N1B 96.6(4) . . ?
O3B Yb3 N1B 67.1(4) . . ?
O2B Yb3 N1B 121.0(4) . . ?
O4B Yb3 N1B 124.6(4) . . ?
O5B Yb3 N1B 67.0(4) . . ?
O1B Yb3 N1B 64.8(4) . . ?
N2B Yb3 N1B 164.2(4) . . ?
C55 N1 C49 113.5(8) . . ?
C55 N1 C61 109.5(8) . . ?
C49 N1 C61 108.5(9) . . ?
C55 N1 Yb3 107.6(6) . . ?
C49 N1 Yb3 107.3(6) . . ?
C61 N1 Yb3 110.4(6) . . ?
C60 N2 C54 110.1(6) . . ?
C60 N2 C66 108.7(6) . . ?
C54 N2 C66 112.0(6) . . ?
C60 N2 Yb3 108.9(5) . . ?
C54 N2 Yb3 105.6(4) . . ?
C66 N2 Yb3 111.6(5) . . ?
C50 O1 C51 110.9(7) . . ?
C50 O1 Yb3 125.4(6) . . ?
C51 O1 Yb3 117.5(6) . . ?
C52 O2 C53 112.3(6) . . ?
C52 O2 Yb3 121.8(4) . . ?
C53 O2 Yb3 121.3(4) . . ?
C56 O3 C57 114.2(7) . . ?
C56 O3 Yb3 112.1(5) . . ?
C57 O3 Yb3 117.4(5) . . ?
C58 O4 C59 111.1(6) . . ?
C58 O4 Yb3 119.2(5) . . ?
C59 O4 Yb3 122.3(5) . . ?
C63 O5 C62 111.9(6) . . ?
C63 O5 Yb3 117.9(5) . . ?
C62 O5 Yb3 113.1(5) . . ?
C64 O6 C65 112.9(6) . . ?
C64 O6 Yb3 115.9(5) . . ?
C65 O6 Yb3 107.6(5) . . ?
N1 C49 C50 111.6(8) . . ?
O1 C50 C49 106.4(7) . . ?
O1 C51 C52 108.8(7) . . ?
O2 C52 C51 106.5(7) . . ?
O2 C53 C54 108.8(6) . . ?
N2 C54 C53 111.6(7) . . ?
N1 C55 C56 114.0(7) . . ?
O3 C56 C55 112.8(6) . . ?
O3 C57 C58 106.0(7) . . ?
O4 C58 C57 108.0(7) . . ?
O4 C59 C60 108.3(7) . . ?
N2 C60 C59 112.5(7) . . ?
N1 C61 C62 110.8(8) . . ?
O5 C62 C61 110.9(7) . . ?
O5 C63 C64 107.5(6) . . ?
O6 C64 C63 106.5(7) . . ?
O6 C65 C66 111.9(7) . . ?
N2 C66 C65 112.6(6) . . ?
C49B N1B C61B 108.4(12) . . ?
C49B N1B C55B 109.6(12) . . ?
C61B N1B C55B 112.8(12) . . ?
C49B N1B Yb3 108.8(10) . . ?
C61B N1B Yb3 113.8(9) . . ?
C55B N1B Yb3 103.3(9) . . ?
C66B N2B C60B 110.7(9) . . ?
C66B N2B C54B 110.5(10) . . ?
C60B N2B C54B 108.8(9) . . ?
C66B N2B Yb3 108.7(7) . . ?
C60B N2B Yb3 107.5(7) . . ?
C54B N2B Yb3 110.7(7) . . ?
C51B O1B C50B 114.2(11) . . ?
C51B O1B Yb3 120.2(9) . . ?
C50B O1B Yb3 121.9(9) . . ?
C52B O2B C53B 111.2(9) . . ?
C52B O2B Yb3 113.8(7) . . ?
C53B O2B Yb3 115.7(7) . . ?
C56B O3B C57B 110.3(9) . . ?
C56B O3B Yb3 121.7(7) . . ?
C57B O3B Yb3 118.1(7) . . ?
C59B O4B C58B 113.0(10) . . ?
C59B O4B Yb3 121.5(7) . . ?
C58B O4B Yb3 115.4(7) . . ?
C62B O5B C63B 116.9(9) . . ?
C62B O5B Yb3 113.1(7) . . ?
C63B O5B Yb3 116.0(6) . . ?
C65B O6B C64B 109.8(8) . . ?
C65B O6B Yb3 118.7(6) . . ?
C64B O6B Yb3 114.3(6) . . ?
N1B C49B C50B 115.3(12) . . ?
O1B C50B C49B 108.5(11) . . ?
O1B C51B C52B 107.0(11) . . ?
O2B C52B C51B 111.7(10) . . ?
O2B C53B C54B 104.9(10) . . ?
N2B C54B C53B 111.5(10) . . ?
C56B C55B N1B 113.2(11) . . ?
O3B C56B C55B 107.9(10) . . ?
C58B C57B O3B 107.7(10) . . ?
O4B C58B C57B 108.3(11) . . ?
O4B C59B C60B 108.1(10) . . ?
N2B C60B C59B 113.9(11) . . ?
N1B C61B C62B 111.9(10) . . ?
O5B C62B C61B 112.5(10) . . ?
O5B C63B C64B 110.5(9) . . ?
O6B C64B C63B 110.7(8) . . ?
O6B C65B C66B 108.2(9) . . ?
N2B C66B C65B 113.5(9) . . ?
C68 C67 C72 117.1(8) . . ?
C68 C67 C73 121.5(9) . . ?
C72 C67 C73 121.4(8) . . ?
C67 C68 C69 123.1(11) . . ?
C68 C69 C70 118.2(12) . . ?
C71 C70 C69 119.8(12) . . ?
C72 C71 C70 122.3(11) . . ?
C71 C72 C67 119.4(9) . . ?
C75 C74 C79 118.0 . . ?
C75 C74 C80 121.5 . . ?
C79 C74 C80 120.5 . . ?
C74 C75 C76 121.1 . . ?
C77 C76 C75 120.5 . . ?
C76 C77 C78 119.1 . . ?
C79 C78 C77 120.1 . . ?
C78 C79 C74 121.2 . . ?
C82 C81 C86 118.0 . . ?
C82 C81 C87 121.5 . . ?
C86 C81 C87 120.5 . . ?
C81 C82 C83 121.1 . . ?
C84 C83 C82 120.5 . . ?
C83 C84 C85 119.1 . . ?
C86 C85 C84 120.1 . . ?
C85 C86 C81 121.2 . . ?

_refine_diff_density_max         2.082
_refine_diff_density_min         -2.057
_refine_diff_density_rms         0.144

####################################################################### 
# 
# 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_cmk30
_database_code_depnum_ccdc_archive 'CCDC 1551238'
_audit_update_record             
;
2017-05-19 deposited with the CCDC.
2017-07-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H82 N2 O7 Si4 Sm2'
_chemical_formula_weight         1140.15

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   17.0618(16)
_cell_length_b                   17.0180(16)
_cell_length_c                   39.546(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.6221(11)
_cell_angle_gamma                90
_cell_volume                     11406.0(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    9780
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      28.59

_exptl_crystal_description       irregular
_exptl_crystal_colour            black
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_F_000             4672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.281
_exptl_crystal_size_min          0.225
_exptl_absorpt_coefficient_mu    2.163
_shelx_estimated_absorpt_T_min   0.535
_shelx_estimated_absorpt_T_max   0.642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5703
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55033
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_theta_min         1.696
_diffrn_reflns_theta_max         28.879
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             25579
_reflns_number_gt                22978
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_max     0.920
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
A black crystal of approximate dimensions 0.225 x 0.281 x 0.330 mm was mounted on a glass fiber 
and transferred to a Bruker SMART APEX II diffractometer.  The APEX2 program package was used 
to determine the unit-cell parameters and for data collection (60 sec/frame scan time for a 
sphere of diffraction data).  The raw frame data was processed using SAINT and SADABS to yield 
the reflection data file.  Subsequent calculations were carried out using the SHELXTL4 program.  
The diffraction symmetry was 2/m and the systematic absences were consistent with the monoclinic 
space groups Cc and C2/c.  It was later determined that space group Cc was correct.

The structure was solved by direct methods and refined on F2 by full-matrix least-squares techniques.  
The analytical scattering factors for neutral atoms were used throughout the analysis.  Hydrogen 
atoms were included using a riding model.  There were two molecules of the formula-unit and two 
molecules of tetrahydrofuran solvent present.  Several atoms were disordered and included using 
multiple components with partial site-occupancy-factors.

Least-squares yielded wR2 = 0.2105 and Goof = 1.114 for 787 variables refined against 25579 data 
(0.74Å), R1 = 0.0861 for those 22978 data with I > 2.0sigma(I).  The structure was refined as a 
two-component inversion twin.  There were several high residuals present in the final difference-Fourier 
map.  It was not possible to determine the nature of the residuals although it was probable that 
additional tetrahydrofuran solvent was present.  The SQUEEZE routine in the PLATON program 
package was used to account for the electrons in the solvent accessible voids.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0732P)²+312.3864P] 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_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.44(3)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         25579
_refine_ls_number_parameters     787
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0861
_refine_ls_wR_factor_ref         0.2105
_refine_ls_wR_factor_gt          0.2063
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.026
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.05932(5) 0.37475(5) 0.12470(2) 0.0305(2) Uani 1 1 d . . . . .
Sm2 Sm 0.06612(4) 0.14458(5) 0.13573(2) 0.02922(19) Uani 1 1 d . . . . .
Si1 Si 0.2140(3) 0.5040(3) 0.19728(14) 0.0376(11) Uani 1 1 d . . . . .
Si2 Si 0.2482(4) 0.3351(3) 0.07017(16) 0.0440(13) Uani 1 1 d . . . . .
Si3 Si -0.1293(3) 0.3613(3) 0.18561(13) 0.0347(10) Uani 1 1 d . . . . .
Si4 Si -0.1054(4) 0.4633(4) 0.04598(14) 0.0484(15) Uani 1 1 d . . . . .
O1 O 0.0431(8) 0.2525(7) 0.0952(3) 0.031(3) Uani 1 1 d . . . . .
O2 O 0.0886(8) 0.2701(7) 0.1660(3) 0.032(3) Uani 1 1 d . . . . .
O3 O -0.0769(9) 0.0907(10) 0.1440(4) 0.048(4) Uani 1 1 d . . . . .
O4 O 0.2095(8) 0.0755(12) 0.1402(5) 0.067(5) Uani 1 1 d . . . . .
O5 O 0.1032(9) 0.0353(10) 0.0873(4) 0.052(4) Uani 1 1 d . . . . .
O6 O 0.0466(7) 0.0340(10) 0.1862(3) 0.049(4) Uani 1 1 d . . . . .
N1 N -0.0499(10) 0.1099(11) 0.0736(4) 0.042(4) Uani 1 1 d . . . . .
N2 N 0.1703(10) 0.1411(11) 0.1968(5) 0.047(4) Uani 1 1 d . . . . .
C1 C 0.1967(9) 0.4718(12) 0.1515(4) 0.032(4) Uani 1 1 d . . . . .
C2 C 0.2310(11) 0.4038(14) 0.1365(5) 0.043(5) Uani 1 1 d . . . . .
H2A H 0.2602 0.3639 0.1491 0.052 Uiso 1 1 calc R U . . .
C3 C 0.2152(12) 0.4051(12) 0.1012(6) 0.042(5) Uani 1 1 d . . . . .
C4 C 0.1709(11) 0.4762(12) 0.0947(5) 0.036(4) Uani 1 1 d . . . . .
H4A H 0.1525 0.4946 0.0726 0.043 Uiso 1 1 calc R U . . .
C5 C 0.1582(13) 0.5142(12) 0.1238(5) 0.041(5) Uani 1 1 d . . . . .
H5A H 0.1286 0.5611 0.1253 0.050 Uiso 1 1 calc R U . . .
C6 C 0.2548(14) 0.6054(13) 0.1992(5) 0.048(5) Uani 1 1 d . . . . .
H6A H 0.2199 0.6399 0.1845 0.072 Uiso 1 1 calc R U . . .
H6B H 0.3074 0.6051 0.1916 0.072 Uiso 1 1 calc R U . . .
H6C H 0.2585 0.6247 0.2227 0.072 Uiso 1 1 calc R U . . .
C7 C 0.1225(13) 0.5037(17) 0.2192(6) 0.057(6) Uani 1 1 d . . . . .
H7A H 0.0900 0.5494 0.2118 0.086 Uiso 1 1 calc R U . . .
H7B H 0.1370 0.5060 0.2439 0.086 Uiso 1 1 calc R U . . .
H7C H 0.0926 0.4554 0.2134 0.086 Uiso 1 1 calc R U . . .
C8 C 0.2872(11) 0.4380(13) 0.2219(5) 0.041(5) Uani 1 1 d . . . . .
H8A H 0.3027 0.4605 0.2445 0.061 Uiso 1 1 calc R U . . .
H8B H 0.3339 0.4326 0.2098 0.061 Uiso 1 1 calc R U . . .
H8C H 0.2635 0.3862 0.2244 0.061 Uiso 1 1 calc R U . . .
C9 C 0.1914(18) 0.3443(15) 0.0280(6) 0.062(6) Uani 1 1 d . . . . .
H9A H 0.2154 0.3846 0.0148 0.092 Uiso 1 1 calc R U . . .
H9B H 0.1370 0.3594 0.0306 0.092 Uiso 1 1 calc R U . . .
H9C H 0.1914 0.2938 0.0161 0.092 Uiso 1 1 calc R U . . .
C10 C 0.3533(15) 0.3528(17) 0.0620(10) 0.079(10) Uani 1 1 d . . . . .
H10A H 0.3658 0.4088 0.0648 0.118 Uiso 1 1 calc R U . . .
H10B H 0.3601 0.3366 0.0387 0.118 Uiso 1 1 calc R U . . .
H10C H 0.3889 0.3221 0.0782 0.118 Uiso 1 1 calc R U . . .
C11 C 0.2459(15) 0.2295(14) 0.0854(7) 0.059(6) Uani 1 1 d . . . . .
H11A H 0.1933 0.2073 0.0789 0.089 Uiso 1 1 calc R U . . .
H11B H 0.2579 0.2280 0.1102 0.089 Uiso 1 1 calc R U . . .
H11C H 0.2851 0.1986 0.0750 0.089 Uiso 1 1 calc R U . . .
C12 C -0.0932(11) 0.4106(11) 0.1478(5) 0.035(4) Uani 1 1 d . . . . .
C13 C -0.1130(13) 0.3937(11) 0.1125(5) 0.041(4) Uani 1 1 d . . . . .
H13A H -0.1404 0.3480 0.1040 0.049 Uiso 1 1 calc R U . . .
C14 C -0.0877(11) 0.4516(12) 0.0925(5) 0.039(4) Uani 1 1 d . . . . .
C15 C -0.0501(11) 0.5063(12) 0.1155(5) 0.038(4) Uani 1 1 d . . . . .
H15A H -0.0257 0.5534 0.1093 0.046 Uiso 1 1 calc R U . . .
C16 C -0.0539(11) 0.4811(12) 0.1495(6) 0.041(4) Uani 1 1 d . . . . .
H16A H -0.0330 0.5079 0.1696 0.049 Uiso 1 1 calc R U . . .
C17 C -0.0894(15) 0.2566(11) 0.1939(7) 0.058(7) Uani 1 1 d . . . . .
H17A H -0.0333 0.2591 0.2027 0.087 Uiso 1 1 calc R U . . .
H17B H -0.0958 0.2266 0.1726 0.087 Uiso 1 1 calc R U . . .
H17C H -0.1187 0.2308 0.2107 0.087 Uiso 1 1 calc R U . . .
C18 C -0.2389(16) 0.3486(17) 0.1797(7) 0.064(7) Uani 1 1 d . . . . .
H18A H -0.2628 0.3841 0.1951 0.096 Uiso 1 1 calc R U . . .
H18B H -0.2521 0.2942 0.1847 0.096 Uiso 1 1 calc R U . . .
H18C H -0.2592 0.3611 0.1561 0.096 Uiso 1 1 calc R U . . .
C19 C -0.1027(19) 0.418(2) 0.2238(6) 0.077(9) Uani 1 1 d . . . . .
H19A H -0.1243 0.4712 0.2207 0.116 Uiso 1 1 calc R U . . .
H19B H -0.0451 0.4208 0.2285 0.116 Uiso 1 1 calc R U . . .
H19C H -0.1242 0.3927 0.2430 0.116 Uiso 1 1 calc R U . . .
C20 C -0.0114(16) 0.4724(15) 0.0261(5) 0.058(6) Uani 1 1 d . . . . .
H20A H 0.0198 0.5161 0.0367 0.087 Uiso 1 1 calc R U . . .
H20B H -0.0237 0.4824 0.0016 0.087 Uiso 1 1 calc R U . . .
H20C H 0.0188 0.4236 0.0295 0.087 Uiso 1 1 calc R U . . .
C21 C -0.1670(15) 0.3780(15) 0.0271(6) 0.059(6) Uani 1 1 d . . . . .
H21A H -0.1343 0.3305 0.0277 0.088 Uiso 1 1 calc R U . . .
H21B H -0.1870 0.3901 0.0034 0.088 Uiso 1 1 calc R U . . .
H21C H -0.2114 0.3693 0.0403 0.088 Uiso 1 1 calc R U . . .
C22 C -0.163(2) 0.5548(17) 0.0344(6) 0.079(10) Uani 1 1 d . . . . .
H22A H -0.1313 0.6009 0.0417 0.119 Uiso 1 1 calc R U . . .
H22B H -0.2114 0.5548 0.0459 0.119 Uiso 1 1 calc R U . . .
H22C H -0.1777 0.5566 0.0097 0.119 Uiso 1 1 calc R U . . .
C23 C -0.0645(12) 0.1905(14) 0.0601(5) 0.045(5) Uani 1 1 d . . . . .
H23A H -0.1014 0.2173 0.0739 0.054 Uiso 1 1 calc R U . . .
H23B H -0.0908 0.1868 0.0364 0.054 Uiso 1 1 calc R U . . .
C24 C 0.0090(15) 0.2401(15) 0.0601(6) 0.054(6) Uani 1 1 d . . . . .
H24A H 0.0475 0.2131 0.0472 0.065 Uiso 1 1 calc R U . . .
H24B H -0.0045 0.2913 0.0490 0.065 Uiso 1 1 calc R U . . .
C25 C 0.1249(16) 0.2776(14) 0.1974(5) 0.051(6) Uani 1 1 d . . . . .
H25A H 0.0936 0.3135 0.2103 0.061 Uiso 1 1 calc R U . . .
H25B H 0.1770 0.3024 0.1961 0.061 Uiso 1 1 calc R U . . .
C26 C 0.1373(16) 0.1986(17) 0.2174(6) 0.064(7) Uani 1 1 d . . . . .
H26A H 0.1733 0.2072 0.2385 0.077 Uiso 1 1 calc R U . . .
H26B H 0.0862 0.1796 0.2237 0.077 Uiso 1 1 calc R U . . .
C27 C -0.1229(11) 0.0763(13) 0.0834(5) 0.042(5) Uani 1 1 d . . . . .
H27A H -0.1166 0.0185 0.0848 0.051 Uiso 1 1 calc R U . . .
H27B H -0.1660 0.0875 0.0651 0.051 Uiso 1 1 calc R U . . .
C28 C -0.1482(17) 0.1056(12) 0.1170(6) 0.063(8) Uani 1 1 d . . . . .
H28A H -0.1950 0.0763 0.1228 0.076 Uiso 1 1 calc R U . . .
H28B H -0.1612 0.1623 0.1156 0.076 Uiso 1 1 calc R U . . .
C29 C -0.0767(10) 0.0109(12) 0.1528(6) 0.043(5) Uani 1 1 d . . . . .
H29A H -0.0497 -0.0206 0.1366 0.051 Uiso 1 1 calc R U . . .
H29B H -0.1313 -0.0088 0.1526 0.051 Uiso 1 1 calc R U . . .
C30 C -0.0325(10) 0.0051(12) 0.1886(5) 0.038(4) Uani 1 1 d . . . . .
H30A H -0.0588 0.0374 0.2048 0.045 Uiso 1 1 calc R U . . .
H30B H -0.0308 -0.0501 0.1966 0.045 Uiso 1 1 calc R U . . .
C31 C 0.0911(12) 0.0314(16) 0.2182(5) 0.055(6) Uani 1 1 d . . . . .
H31A H 0.0964 -0.0232 0.2267 0.066 Uiso 1 1 calc R U . . .
H31B H 0.0663 0.0637 0.2348 0.066 Uiso 1 1 calc R U . . .
C32 C 0.172(2) 0.065(2) 0.2122(9) 0.080(8) Uiso 1 1 d . . . . .
H32A H 0.2049 0.0678 0.2344 0.096 Uiso 1 1 calc R U . . .
H32B H 0.1971 0.0280 0.1976 0.096 Uiso 1 1 calc R U . . .
C33 C -0.0113(13) 0.0586(15) 0.0503(5) 0.047(5) Uani 1 1 d . . . . .
H33A H -0.0522 0.0341 0.0338 0.057 Uiso 1 1 calc R U . . .
H33B H 0.0229 0.0911 0.0372 0.057 Uiso 1 1 calc R U . . .
C34 C 0.0360(15) -0.0028(13) 0.0681(6) 0.055(6) Uani 1 1 d . . . . .
H34A H 0.0046 -0.0315 0.0837 0.066 Uiso 1 1 calc R U . . .
H34B H 0.0541 -0.0408 0.0517 0.066 Uiso 1 1 calc R U . . .
C35 C 0.1646(11) -0.0179(16) 0.0980(5) 0.047(5) Uani 1 1 d . . . . .
H35A H 0.1473 -0.0552 0.1148 0.057 Uiso 1 1 calc R U . . .
H35B H 0.1789 -0.0483 0.0782 0.057 Uiso 1 1 calc R U . . .
C36 C 0.2300(11) 0.0255(14) 0.1126(6) 0.052(6) Uani 1 1 d . . . . .
H36A H 0.2501 0.0585 0.0949 0.063 Uiso 1 1 calc R U . . .
H36B H 0.2725 -0.0111 0.1215 0.063 Uiso 1 1 calc R U . . .
C37 C 0.2736(12) 0.1022(14) 0.1621(7) 0.057(6) Uani 1 1 d . . . . .
H37A H 0.3141 0.1251 0.1490 0.068 Uiso 1 1 calc R U . . .
H37B H 0.2978 0.0582 0.1760 0.068 Uiso 1 1 calc R U . . .
C38 C 0.2439(15) 0.162(2) 0.1839(8) 0.072(8) Uani 1 1 d . . . . .
H38A H 0.2844 0.1715 0.2035 0.086 Uiso 1 1 calc R U . . .
H38B H 0.2362 0.2114 0.1709 0.086 Uiso 1 1 calc R U . . .
Sm3 Sm 0.43671(5) 0.38801(6) 0.37393(3) 0.0391(2) Uani 1 1 d . . . . .
Sm4 Sm 0.20885(6) 0.39201(6) 0.38170(3) 0.0419(3) Uani 1 1 d . . . . .
Si5 Si 0.3894(4) 0.6039(4) 0.32120(19) 0.0524(15) Uani 1 1 d . . . . .
Si6 Si 0.5775(5) 0.5223(5) 0.44838(18) 0.070(2) Uani 1 1 d . . . . .
Si7 Si 0.5151(4) 0.2557(4) 0.29095(15) 0.0486(14) Uani 1 1 d . . . . .
Si8 Si 0.4281(4) 0.1791(4) 0.42595(15) 0.0518(15) Uani 1 1 d . . . . .
O7 O 0.3411(10) 0.3988(10) 0.4141(4) 0.052(4) Uani 1 1 d . . . . .
O8 O 0.3079(8) 0.3691(9) 0.3430(4) 0.042(3) Uani 1 1 d . . . . .
O9 O 0.1671(9) 0.5468(12) 0.3796(5) 0.068(5) Uani 1 1 d . . . . .
O10 O 0.110(2) 0.451(2) 0.3295(9) 0.059(9) Uiso 0.5 1 d . . P A 1
O10B O 0.0764(17) 0.4478(16) 0.3376(7) 0.036(6) Uiso 0.5 1 d . . P A 2
O11 O 0.1020(11) 0.3649(13) 0.4287(5) 0.072(5) Uani 1 1 d . . . . .
O12 O 0.1364(10) 0.2495(9) 0.3869(5) 0.055(4) Uani 1 1 d . . . . .
N3 N 0.2206(12) 0.4811(13) 0.4440(4) 0.055(5) Uani 1 1 d . . . . .
N4 N 0.1590(10) 0.2995(12) 0.3214(5) 0.047(4) Uani 1 1 d . . . . .
C39 C 0.4612(12) 0.5529(12) 0.3525(5) 0.042(4) Uiso 1 1 d . . . . .
C40 C 0.4713(16) 0.5554(16) 0.3909(7) 0.060(6) Uiso 1 1 d . . . . .
H40A H 0.4355 0.5808 0.4040 0.072 Uiso 1 1 calc R U . . .
C41 C 0.5317(14) 0.5207(14) 0.4034(6) 0.050(5) Uiso 1 1 d . . . . .
C42 C 0.5712(11) 0.4898(11) 0.3761(5) 0.036(4) Uiso 1 1 d . . . . .
H42A H 0.6188 0.4603 0.3785 0.043 Uiso 1 1 calc R U . . .
C43 C 0.5285(11) 0.5102(11) 0.3459(5) 0.037(4) Uiso 1 1 d . . . . .
H43A H 0.5421 0.4975 0.3239 0.045 Uiso 1 1 calc R U . . .
C44 C 0.431(2) 0.6069(19) 0.2803(8) 0.080(8) Uiso 1 1 d . . . . .
H44A H 0.4268 0.5547 0.2697 0.121 Uiso 1 1 calc R U . . .
H44B H 0.4864 0.6226 0.2841 0.121 Uiso 1 1 calc R U . . .
H44C H 0.4014 0.6449 0.2651 0.121 Uiso 1 1 calc R U . . .
C45 C 0.372(2) 0.706(2) 0.3367(9) 0.089(9) Uiso 1 1 d . . . . .
H45A H 0.3642 0.7036 0.3609 0.134 Uiso 1 1 calc R U . . .
H45B H 0.3248 0.7276 0.3236 0.134 Uiso 1 1 calc R U . . .
H45C H 0.4177 0.7386 0.3338 0.134 Uiso 1 1 calc R U . . .
C46 C 0.2909(14) 0.5563(14) 0.3100(6) 0.052(5) Uiso 1 1 d . . . . .
H46A H 0.2982 0.5001 0.3059 0.078 Uiso 1 1 calc R U . . .
H46B H 0.2641 0.5807 0.2894 0.078 Uiso 1 1 calc R U . . .
H46C H 0.2588 0.5631 0.3288 0.078 Uiso 1 1 calc R U . . .
C47 C 0.678(2) 0.558(2) 0.4506(10) 0.104(12) Uiso 1 1 d . . . . .
H47A H 0.7095 0.5227 0.4382 0.156 Uiso 1 1 calc R U . . .
H47B H 0.7009 0.5613 0.4745 0.156 Uiso 1 1 calc R U . . .
H47C H 0.6781 0.6109 0.4404 0.156 Uiso 1 1 calc R U . . .
C48 C 0.5151(19) 0.5886(19) 0.4731(8) 0.079(8) Uiso 1 1 d . . . . .
H48A H 0.5094 0.6401 0.4620 0.118 Uiso 1 1 calc R U . . .
H48B H 0.5408 0.5949 0.4964 0.118 Uiso 1 1 calc R U . . .
H48C H 0.4629 0.5650 0.4737 0.118 Uiso 1 1 calc R U . . .
C49 C 0.5904(16) 0.4237(16) 0.4690(7) 0.063(6) Uiso 1 1 d . . . . .
H49A H 0.6145 0.3876 0.4539 0.094 Uiso 1 1 calc R U . . .
H49B H 0.5388 0.4033 0.4733 0.094 Uiso 1 1 calc R U . . .
H49C H 0.6245 0.4285 0.4906 0.094 Uiso 1 1 calc R U . . .
C50 C 0.5086(12) 0.2575(12) 0.3371(5) 0.039(4) Uiso 1 1 d . . . . .
C51 C 0.4520(13) 0.2191(12) 0.3558(5) 0.043(4) Uiso 1 1 d . . . . .
H51A H 0.4061 0.1933 0.3454 0.052 Uiso 1 1 calc R U . . .
C52 C 0.4718(12) 0.2242(12) 0.3902(5) 0.039(4) Uiso 1 1 d . . . . .
C53 C 0.5502(16) 0.2635(15) 0.3944(7) 0.058(6) Uiso 1 1 d . . . . .
H53A H 0.5802 0.2741 0.4156 0.070 Uiso 1 1 calc R U . . .
C54 C 0.5735(12) 0.2826(12) 0.3628(5) 0.039(4) Uiso 1 1 d . . . . .
H54A H 0.6215 0.3070 0.3586 0.047 Uiso 1 1 calc R U . . .
C55 C 0.6141(18) 0.2210(18) 0.2822(8) 0.071(7) Uiso 1 1 d . . . . .
H55A H 0.6097 0.1950 0.2599 0.107 Uiso 1 1 calc R U . . .
H55B H 0.6349 0.1838 0.2999 0.107 Uiso 1 1 calc R U . . .
H55C H 0.6500 0.2660 0.2821 0.107 Uiso 1 1 calc R U . . .
C56 C 0.4386(15) 0.1870(14) 0.2696(6) 0.056(6) Uiso 1 1 d . . . . .
H56A H 0.3859 0.2060 0.2730 0.084 Uiso 1 1 calc R U . . .
H56B H 0.4465 0.1344 0.2795 0.084 Uiso 1 1 calc R U . . .
H56C H 0.4436 0.1847 0.2452 0.084 Uiso 1 1 calc R U . . .
C57 C 0.4998(15) 0.3535(14) 0.2711(6) 0.056(6) Uiso 1 1 d . . . . .
H57A H 0.4544 0.3791 0.2796 0.084 Uiso 1 1 calc R U . . .
H57B H 0.4897 0.3477 0.2463 0.084 Uiso 1 1 calc R U . . .
H57C H 0.5470 0.3858 0.2769 0.084 Uiso 1 1 calc R U . . .
C58 C 0.423(3) 0.072(2) 0.4237(10) 0.107(12) Uiso 1 1 d . . . . .
H58A H 0.3699 0.0563 0.4139 0.160 Uiso 1 1 calc R U . . .
H58B H 0.4343 0.0501 0.4466 0.160 Uiso 1 1 calc R U . . .
H58C H 0.4618 0.0528 0.4092 0.160 Uiso 1 1 calc R U . . .
C59 C 0.4892(19) 0.2053(19) 0.4687(8) 0.075(8) Uiso 1 1 d . . . . .
H59A H 0.4742 0.2577 0.4759 0.113 Uiso 1 1 calc R U . . .
H59B H 0.5454 0.2048 0.4658 0.113 Uiso 1 1 calc R U . . .
H59C H 0.4789 0.1666 0.4860 0.113 Uiso 1 1 calc R U . . .
C60 C 0.3333(19) 0.2078(19) 0.4260(8) 0.079(8) Uiso 1 1 d . . . . .
H60A H 0.2988 0.1728 0.4113 0.118 Uiso 1 1 calc R U . . .
H60B H 0.3273 0.2618 0.4175 0.118 Uiso 1 1 calc R U . . .
H60C H 0.3189 0.2054 0.4493 0.118 Uiso 1 1 calc R U . . .
C61 C 0.302(3) 0.445(4) 0.4602(15) 0.16(2) Uiso 1 1 d . . . . .
H61A H 0.3234 0.4844 0.4771 0.186 Uiso 1 1 calc R U . . .
H61B H 0.2864 0.3994 0.4736 0.186 Uiso 1 1 calc R U . . .
C62 C 0.3551(19) 0.4233(19) 0.4477(7) 0.071(7) Uiso 1 1 d . . . . .
H62A H 0.3794 0.3791 0.4613 0.085 Uiso 1 1 calc R U . . .
H62B H 0.3944 0.4663 0.4489 0.085 Uiso 1 1 calc R U . . .
C63 C 0.2921(14) 0.3395(14) 0.3102(6) 0.051(5) Uiso 1 1 d . . . . .
H63A H 0.3416 0.3230 0.3015 0.061 Uiso 0.5 1 calc R U P B 1
H63B H 0.2664 0.3801 0.2948 0.061 Uiso 0.5 1 calc R U P B 1
H63C H 0.3098 0.2841 0.3102 0.061 Uiso 0.5 1 calc R U P C 2
H63D H 0.3234 0.3695 0.2950 0.061 Uiso 0.5 1 calc R U P C 2
C64 C 0.236(2) 0.267(2) 0.3123(9) 0.034(7) Uiso 0.5 1 d . . P D 1
H64A H 0.2275 0.2395 0.2901 0.041 Uiso 0.5 1 calc R U P D 1
H64B H 0.2583 0.2296 0.3299 0.041 Uiso 0.5 1 calc R U P D 1
C65 C 0.194(4) 0.579(4) 0.4329(16) 0.076(16) Uiso 0.5 1 d . . P E 1
H65A H 0.1370 0.5862 0.4348 0.091 Uiso 0.5 1 calc R U P E 1
H65B H 0.2234 0.6151 0.4494 0.091 Uiso 0.5 1 calc R U P E 1
C64B C 0.201(2) 0.343(2) 0.2950(10) 0.040(8) Uiso 0.5 1 d . . P D 2
H64C H 0.1823 0.3983 0.2926 0.048 Uiso 0.5 1 calc R U P D 2
H64D H 0.1921 0.3170 0.2725 0.048 Uiso 0.5 1 calc R U P D 2
C65B C 0.247(3) 0.547(3) 0.4361(12) 0.052(10) Uiso 0.5 1 d . . P E 2
H65C H 0.3025 0.5380 0.4318 0.062 Uiso 0.5 1 calc R U P E 2
H65D H 0.2490 0.5803 0.4566 0.062 Uiso 0.5 1 calc R U P E 2
C66 C 0.206(2) 0.5977(18) 0.4049(8) 0.075(8) Uiso 1 1 d . . . . .
H66A H 0.2638 0.5961 0.4034 0.090 Uiso 0.5 1 calc R U P E 1
H66B H 0.1880 0.6523 0.4004 0.090 Uiso 0.5 1 calc R U P E 1
H66C H 0.1677 0.6345 0.4131 0.090 Uiso 0.5 1 calc R U P E 2
H66D H 0.2468 0.6289 0.3949 0.090 Uiso 0.5 1 calc R U P E 2
C67 C 0.097(2) 0.570(2) 0.3615(10) 0.093(10) Uiso 1 1 d . . . . .
H67A H 0.0619 0.5888 0.3781 0.112 Uiso 1 1 calc R U . . .
H67B H 0.1087 0.6166 0.3477 0.112 Uiso 1 1 calc R U . . .
C68 C 0.0545(18) 0.5182(17) 0.3401(8) 0.069(7) Uiso 1 1 d . . . . .
H68A H 0.0303 0.5460 0.3195 0.082 Uiso 0.5 1 calc R U P A 1
H68B H 0.0116 0.4950 0.3517 0.082 Uiso 0.5 1 calc R U P A 1
H68C H 0.0004 0.5167 0.3468 0.082 Uiso 0.5 1 calc R U P A 2
H68D H 0.0503 0.5411 0.3169 0.082 Uiso 0.5 1 calc R U P A 2
C69 C 0.0543(17) 0.4010(17) 0.3089(7) 0.066(7) Uiso 1 1 d . . . . .
H69A H 0.0084 0.3897 0.3214 0.079 Uiso 0.5 1 calc R U P A 1
H69B H 0.0350 0.4279 0.2874 0.079 Uiso 0.5 1 calc R U P A 1
H69C H -0.0021 0.3880 0.3095 0.079 Uiso 0.5 1 calc R U P A 2
H69D H 0.0569 0.4353 0.2889 0.079 Uiso 0.5 1 calc R U P A 2
C70 C 0.090(4) 0.334(4) 0.3023(17) 0.17(2) Uiso 1 1 d . . . . .
H70A H 0.1032 0.3400 0.2787 0.209 Uiso 1 1 calc R U . D 2
H70B H 0.0483 0.2936 0.3014 0.209 Uiso 1 1 calc R U . D 2
C71 C 0.161(2) 0.467(2) 0.4659(10) 0.096(10) Uiso 1 1 d . . . . .
H71A H 0.1879 0.4513 0.4884 0.115 Uiso 1 1 calc R U . . .
H71B H 0.1346 0.5179 0.4692 0.115 Uiso 1 1 calc R U . . .
C72 C 0.105(2) 0.415(2) 0.4579(10) 0.099(11) Uiso 1 1 d . . . . .
H72A H 0.0542 0.4448 0.4556 0.119 Uiso 1 1 calc R U . . .
H72B H 0.1037 0.3805 0.4779 0.119 Uiso 1 1 calc R U . . .
C73 C 0.068(2) 0.2968(19) 0.4340(8) 0.080(8) Uiso 1 1 d . . . . .
H73A H 0.0105 0.3018 0.4340 0.096 Uiso 1 1 calc R U . . .
H73B H 0.0914 0.2720 0.4556 0.096 Uiso 1 1 calc R U . . .
C74 C 0.090(4) 0.252(3) 0.4025(15) 0.15(2) Uiso 1 1 d . . . . .
H74A H 0.0859 0.1964 0.4095 0.177 Uiso 1 1 calc R U . . .
H74B H 0.0436 0.2612 0.3857 0.177 Uiso 1 1 calc R U . . .
C75 C 0.1323(17) 0.1967(16) 0.3614(7) 0.061(6) Uiso 1 1 d . . . . .
H75A H 0.1750 0.1580 0.3671 0.073 Uiso 1 1 calc R U . . .
H75B H 0.0817 0.1681 0.3613 0.073 Uiso 1 1 calc R U . . .
C76 C 0.137(3) 0.221(3) 0.3301(13) 0.130(16) Uiso 1 1 d . . . . .
H76A H 0.0846 0.2108 0.3173 0.156 Uiso 1 1 calc R U . . .
H76B H 0.1744 0.1850 0.3205 0.156 Uiso 1 1 calc R U . . .
O13 O 0.486(2) 0.2116(16) 0.1744(8) 0.147(5) Uiso 1 1 d G . . . .
C77 C 0.5592(17) 0.234(2) 0.1635(10) 0.147(5) Uiso 1 1 d G . . . .
H77A H 0.5649 0.2113 0.1408 0.176 Uiso 1 1 calc R U . . .
H77B H 0.6039 0.2161 0.1798 0.176 Uiso 1 1 calc R U . . .
C78 C 0.557(2) 0.324(2) 0.1616(11) 0.147(5) Uiso 1 1 d G . . . .
H78A H 0.5748 0.3474 0.1840 0.176 Uiso 1 1 calc R U . . .
H78B H 0.5899 0.3436 0.1445 0.176 Uiso 1 1 calc R U . . .
C79 C 0.470(2) 0.3396(17) 0.1510(10) 0.147(5) Uiso 1 1 d G . . . .
H79A H 0.4611 0.3569 0.1270 0.176 Uiso 1 1 calc R U . . .
H79B H 0.4501 0.3804 0.1656 0.176 Uiso 1 1 calc R U . . .
C80 C 0.4310(15) 0.261(2) 0.1557(10) 0.147(5) Uiso 1 1 d G . . . .
H80A H 0.3843 0.2682 0.1682 0.176 Uiso 1 1 calc R U . . .
H80B H 0.4133 0.2372 0.1333 0.176 Uiso 1 1 calc R U . . .
O14 O 0.7728(18) 0.297(2) 0.4607(7) 0.147(5) Uiso 1 1 d G . . . .
C81 C 0.781(2) 0.3514(18) 0.4344(9) 0.147(5) Uiso 1 1 d G . . . .
H81A H 0.8131 0.3969 0.4432 0.176 Uiso 1 1 calc R U . . .
H81B H 0.7285 0.3707 0.4243 0.176 Uiso 1 1 calc R U . . .
C82 C 0.822(2) 0.307(2) 0.4079(6) 0.147(5) Uiso 1 1 d G . . . .
H82A H 0.7830 0.2777 0.3920 0.176 Uiso 1 1 calc R U . . .
H82B H 0.8524 0.3426 0.3948 0.176 Uiso 1 1 calc R U . . .
C83 C 0.875(2) 0.251(2) 0.4298(9) 0.147(5) Uiso 1 1 d G . . . .
H83A H 0.9308 0.2675 0.4308 0.176 Uiso 1 1 calc R U . . .
H83B H 0.8698 0.1967 0.4209 0.176 Uiso 1 1 calc R U . . .
C84 C 0.846(2) 0.257(2) 0.4645(7) 0.147(5) Uiso 1 1 d G . . . .
H84A H 0.8393 0.2037 0.4739 0.176 Uiso 1 1 calc R U . . .
H84B H 0.8845 0.2861 0.4804 0.176 Uiso 1 1 calc R 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
Sm1 Cnt1 2.688 . ?
Sm1 Cnt2 2.706 . ?
Sm3 Cnt3 2.681 . ?
Sm3 Cnt4 2.703 . ?
Sm1 O1 2.385(12) . ?
Sm1 O2 2.430(13) . ?
Sm1 C16 2.90(2) . ?
Sm1 C15 2.911(19) . ?
Sm1 C5 2.91(2) . ?
Sm1 C4 2.92(2) . ?
Sm1 C12 2.921(18) . ?
Sm1 C13 2.94(2) . ?
Sm1 C2 2.954(18) . ?
Sm1 C3 2.96(2) . ?
Sm1 C1 2.962(17) . ?
Sm1 C14 2.982(17) . ?
Sm1 Sm2 3.9414(13) . ?
Sm2 O1 2.438(11) . ?
Sm2 O2 2.457(12) . ?
Sm2 O3 2.662(15) . ?
Sm2 O4 2.702(13) . ?
Sm2 O6 2.790(13) . ?
Sm2 O5 2.793(15) . ?
Sm2 N2 2.828(18) . ?
Sm2 N1 3.031(15) . ?
Si1 C6 1.86(2) . ?
Si1 C8 1.87(2) . ?
Si1 C7 1.87(2) . ?
Si1 C1 1.884(17) . ?
Si2 C9 1.84(3) . ?
Si2 C3 1.85(2) . ?
Si2 C10 1.88(2) . ?
Si2 C11 1.90(2) . ?
Si3 C19 1.81(3) . ?
Si3 C18 1.87(3) . ?
Si3 C12 1.877(19) . ?
Si3 C17 1.921(19) . ?
Si4 C14 1.84(2) . ?
Si4 C20 1.87(3) . ?
Si4 C22 1.87(2) . ?
Si4 C21 1.89(3) . ?
O1 C24 1.46(3) . ?
O2 C25 1.33(2) . ?
O3 C29 1.40(2) . ?
O3 C28 1.54(2) . ?
O4 C37 1.39(3) . ?
O4 C36 1.46(3) . ?
O5 C35 1.41(3) . ?
O5 C34 1.45(3) . ?
O6 C31 1.40(2) . ?
O6 C30 1.45(2) . ?
N1 C27 1.46(3) . ?
N1 C33 1.48(3) . ?
N1 C23 1.48(3) . ?
N2 C26 1.43(3) . ?
N2 C32 1.43(4) . ?
N2 C38 1.45(3) . ?
C1 C5 1.41(3) . ?
C1 C2 1.45(3) . ?
C2 C3 1.39(3) . ?
C3 C4 1.43(3) . ?
C4 C5 1.36(3) . ?
C12 C16 1.37(3) . ?
C12 C13 1.43(3) . ?
C13 C14 1.36(3) . ?
C14 C15 1.41(3) . ?
C15 C16 1.42(3) . ?
C23 C24 1.51(3) . ?
C25 C26 1.56(3) . ?
C27 C28 1.53(3) . ?
C29 C30 1.53(3) . ?
C31 C32 1.53(4) . ?
C33 C34 1.45(3) . ?
C35 C36 1.41(3) . ?
C37 C38 1.46(4) . ?
Sm3 O7 2.410(16) . ?
Sm3 O8 2.411(13) . ?
Sm3 C42 2.868(19) . ?
Sm3 C43 2.900(19) . ?
Sm3 C52 2.91(2) . ?
Sm3 C53 2.92(3) . ?
Sm3 C41 2.94(2) . ?
Sm3 C40 2.97(3) . ?
Sm3 C39 2.97(2) . ?
Sm3 C51 2.98(2) . ?
Sm3 C50 3.00(2) . ?
Sm3 C54 3.02(2) . ?
Sm3 Sm4 3.9355(15) . ?
Sm4 O8 2.438(15) . ?
Sm4 O7 2.466(16) . ?
Sm4 O10 2.71(4) . ?
Sm4 O9 2.73(2) . ?
Sm4 O12 2.741(14) . ?
Sm4 O11 2.787(18) . ?
Sm4 O10B 2.85(3) . ?
Sm4 N3 2.880(19) . ?
Sm4 N4 2.903(16) . ?
Si5 C44 1.84(3) . ?
Si5 C39 1.85(2) . ?
Si5 C45 1.87(3) . ?
Si5 C46 1.87(2) . ?
Si6 C47 1.82(4) . ?
Si6 C41 1.86(2) . ?
Si6 C49 1.87(3) . ?
Si6 C48 1.90(3) . ?
Si7 C50 1.84(2) . ?
Si7 C57 1.85(2) . ?
Si7 C55 1.86(3) . ?
Si7 C56 1.88(3) . ?
Si8 C60 1.69(3) . ?
Si8 C58 1.82(4) . ?
Si8 C52 1.84(2) . ?
Si8 C59 1.93(3) . ?
O7 C62 1.39(3) . ?
O8 C63 1.39(3) . ?
O9 C67 1.38(4) . ?
O9 C66 1.43(3) . ?
O10 C69 1.46(4) . ?
O10 C68 1.56(5) . ?
O10B C68 1.26(4) . ?
O10B C69 1.40(4) . ?
O11 C73 1.32(4) . ?
O11 C72 1.44(4) . ?
O12 C74 1.05(6) . ?
O12 C75 1.35(3) . ?
N3 C65B 1.26(5) . ?
N3 C71 1.44(4) . ?
N3 C61 1.58(6) . ?
N3 C65 1.77(7) . ?
N4 C76 1.45(5) . ?
N4 C70 1.45(6) . ?
N4 C64 1.50(4) . ?
N4 C64B 1.52(4) . ?
C39 C43 1.41(3) . ?
C39 C40 1.51(3) . ?
C40 C41 1.24(3) . ?
C41 C42 1.44(3) . ?
C42 C43 1.37(3) . ?
C50 C51 1.44(3) . ?
C50 C54 1.48(3) . ?
C51 C52 1.37(3) . ?
C52 C53 1.49(3) . ?
C53 C54 1.39(3) . ?
C61 C62 1.15(6) . ?
C63 C64 1.57(4) . ?
C63 C64B 1.60(5) . ?
C65 C66 1.19(6) . ?
C64B C70 1.96(8) . ?
C65B C66 1.60(6) . ?
C67 C68 1.37(4) . ?
C69 C70 1.32(6) . ?
C71 C72 1.31(5) . ?
C73 C74 1.54(6) . ?
C75 C76 1.31(5) . ?
O13 C80 1.4100 . ?
O13 C77 1.4149 . ?
C77 C78 1.5243 . ?
C78 C79 1.5149 . ?
C79 C80 1.5172 . ?
O14 C84 1.4100 . ?
O14 C81 1.4150 . ?
C81 C82 1.5243 . ?
C82 C83 1.5148 . ?
C83 C84 1.5173 . ?

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
Cnt1 Sm1 O1 117.9 . . ?
Cnt1 Sm1 O2 104.7 . . ?
Cnt2 Sm1 O1 106.8 . . ?
Cnt2 Sm1 O2 119.5 . . ?
Cnt1 Sm1 Sm2 119.4 . . ?
Cnt2 Sm1 Sm2 116.0 . . ?
Cnt1 Sm1 Cnt2 124.5 . . ?
Cnt3 Sm3 O7 107.4 . . ?
Cnt3 Sm3 O8 118.9 . . ?
Cnt4 Sm3 O7 121.9 . . ?
Cnt4 Sm3 O8 104.5 . . ?
Cnt3 Sm3 Sm4 117.9 . . ?
Cnt4 Sm3 Sm4 120.0 . . ?
Cnt3 Sm3 Cnt4 122.1 . . ?
O1 Sm1 O2 72.1(4) . . ?
O1 Sm1 C16 131.7(5) . . ?
O2 Sm1 C16 108.9(5) . . ?
O1 Sm1 C15 125.0(5) . . ?
O2 Sm1 C15 136.6(5) . . ?
C16 Sm1 C15 28.2(6) . . ?
O1 Sm1 C5 137.7(5) . . ?
O2 Sm1 C5 122.0(5) . . ?
C16 Sm1 C5 84.5(6) . . ?
C15 Sm1 C5 74.7(5) . . ?
O1 Sm1 C4 111.2(5) . . ?
O2 Sm1 C4 127.8(5) . . ?
C16 Sm1 C4 105.0(5) . . ?
C15 Sm1 C4 86.2(5) . . ?
C5 Sm1 C4 26.9(6) . . ?
O1 Sm1 C12 106.1(5) . . ?
O2 Sm1 C12 93.6(5) . . ?
C16 Sm1 C12 27.3(6) . . ?
C15 Sm1 C12 45.3(5) . . ?
C5 Sm1 C12 111.8(6) . . ?
C4 Sm1 C12 130.5(5) . . ?
O1 Sm1 C13 87.6(5) . . ?
O2 Sm1 C13 108.4(5) . . ?
C16 Sm1 C13 45.1(6) . . ?
C15 Sm1 C13 44.0(6) . . ?
C5 Sm1 C13 118.5(6) . . ?
C4 Sm1 C13 123.7(5) . . ?
C12 Sm1 C13 28.2(5) . . ?
O1 Sm1 C2 106.3(6) . . ?
O2 Sm1 C2 83.9(5) . . ?
C16 Sm1 C2 122.0(6) . . ?
C15 Sm1 C2 120.1(6) . . ?
C5 Sm1 C2 45.6(6) . . ?
C4 Sm1 C2 44.3(5) . . ?
C12 Sm1 C2 145.0(6) . . ?
C13 Sm1 C2 164.0(6) . . ?
O1 Sm1 C3 93.3(5) . . ?
O2 Sm1 C3 102.5(5) . . ?
C16 Sm1 C3 130.9(6) . . ?
C15 Sm1 C3 114.4(5) . . ?
C5 Sm1 C3 46.5(6) . . ?
C4 Sm1 C3 28.2(5) . . ?
C12 Sm1 C3 157.9(5) . . ?
C13 Sm1 C3 147.8(6) . . ?
C2 Sm1 C3 27.2(6) . . ?
O1 Sm1 C1 134.7(5) . . ?
O2 Sm1 C1 94.3(5) . . ?
C16 Sm1 C1 93.6(5) . . ?
C15 Sm1 C1 94.9(6) . . ?
C5 Sm1 C1 27.7(5) . . ?
C4 Sm1 C1 44.7(5) . . ?
C12 Sm1 C1 118.0(5) . . ?
C13 Sm1 C1 137.1(5) . . ?
C2 Sm1 C1 28.4(6) . . ?
C3 Sm1 C1 46.5(5) . . ?
O1 Sm1 C14 97.4(5) . . ?
O2 Sm1 C14 135.0(5) . . ?
C16 Sm1 C14 46.4(6) . . ?
C15 Sm1 C14 27.6(6) . . ?
C5 Sm1 C14 95.6(6) . . ?
C4 Sm1 C14 97.1(6) . . ?
C12 Sm1 C14 46.1(5) . . ?
C13 Sm1 C14 26.6(6) . . ?
C2 Sm1 C14 139.8(6) . . ?
C3 Sm1 C14 122.1(6) . . ?
C1 Sm1 C14 120.0(6) . . ?
O1 Sm1 Sm2 35.6(3) . . ?
O2 Sm1 Sm2 36.5(3) . . ?
C16 Sm1 Sm2 126.5(4) . . ?
C15 Sm1 Sm2 142.0(4) . . ?
C5 Sm1 Sm2 143.2(4) . . ?
C4 Sm1 Sm2 128.3(4) . . ?
C12 Sm1 Sm2 100.9(4) . . ?
C13 Sm1 Sm2 98.2(4) . . ?
C2 Sm1 Sm2 97.7(4) . . ?
C3 Sm1 Sm2 101.1(4) . . ?
C1 Sm1 Sm2 120.2(4) . . ?
C14 Sm1 Sm2 119.7(4) . . ?
O1 Sm2 O2 70.7(4) . . ?
O1 Sm2 O3 105.0(4) . . ?
O2 Sm2 O3 109.4(5) . . ?
O1 Sm2 O4 116.5(6) . . ?
O2 Sm2 O4 104.9(5) . . ?
O3 Sm2 O4 132.7(5) . . ?
O1 Sm2 O6 162.6(4) . . ?
O2 Sm2 O6 105.2(5) . . ?
O3 Sm2 O6 59.5(4) . . ?
O4 Sm2 O6 80.9(5) . . ?
O1 Sm2 O5 94.8(4) . . ?
O2 Sm2 O5 151.4(5) . . ?
O3 Sm2 O5 97.9(5) . . ?
O4 Sm2 O5 58.7(5) . . ?
O6 Sm2 O5 95.5(5) . . ?
O1 Sm2 N2 127.9(5) . . ?
O2 Sm2 N2 63.6(5) . . ?
O3 Sm2 N2 112.5(5) . . ?
O4 Sm2 N2 57.3(5) . . ?
O6 Sm2 N2 59.4(5) . . ?
O5 Sm2 N2 113.6(5) . . ?
O1 Sm2 N1 64.7(5) . . ?
O2 Sm2 N1 128.0(4) . . ?
O3 Sm2 N1 60.7(5) . . ?
O4 Sm2 N1 118.0(5) . . ?
O6 Sm2 N1 109.1(5) . . ?
O5 Sm2 N1 59.5(4) . . ?
N2 Sm2 N1 167.3(5) . . ?
O1 Sm2 Sm1 34.8(3) . . ?
O2 Sm2 Sm1 36.0(3) . . ?
O3 Sm2 Sm1 109.9(3) . . ?
O4 Sm2 Sm1 117.0(4) . . ?
O6 Sm2 Sm1 138.2(4) . . ?
O5 Sm2 Sm1 126.3(4) . . ?
N2 Sm2 Sm1 97.0(4) . . ?
N1 Sm2 Sm1 95.5(3) . . ?
C6 Si1 C8 108.2(10) . . ?
C6 Si1 C7 108.2(12) . . ?
C8 Si1 C7 107.4(10) . . ?
C6 Si1 C1 109.1(9) . . ?
C8 Si1 C1 110.3(9) . . ?
C7 Si1 C1 113.5(10) . . ?
C9 Si2 C3 112.3(11) . . ?
C9 Si2 C10 104.1(15) . . ?
C3 Si2 C10 112.4(12) . . ?
C9 Si2 C11 109.9(12) . . ?
C3 Si2 C11 112.4(11) . . ?
C10 Si2 C11 105.2(12) . . ?
C19 Si3 C18 108.5(14) . . ?
C19 Si3 C12 110.7(11) . . ?
C18 Si3 C12 111.5(10) . . ?
C19 Si3 C17 107.6(14) . . ?
C18 Si3 C17 104.1(12) . . ?
C12 Si3 C17 114.1(9) . . ?
C14 Si4 C20 112.3(10) . . ?
C14 Si4 C22 110.7(10) . . ?
C20 Si4 C22 106.4(13) . . ?
C14 Si4 C21 109.4(11) . . ?
C20 Si4 C21 111.1(11) . . ?
C22 Si4 C21 106.7(14) . . ?
C24 O1 Sm1 127.0(12) . . ?
C24 O1 Sm2 122.2(11) . . ?
Sm1 O1 Sm2 109.6(4) . . ?
C25 O2 Sm1 126.5(13) . . ?
C25 O2 Sm2 124.7(13) . . ?
Sm1 O2 Sm2 107.5(4) . . ?
C29 O3 C28 108.1(15) . . ?
C29 O3 Sm2 112.8(11) . . ?
C28 O3 Sm2 121.3(14) . . ?
C37 O4 C36 114.7(15) . . ?
C37 O4 Sm2 122.6(13) . . ?
C36 O4 Sm2 119.9(12) . . ?
C35 O5 C34 112.6(17) . . ?
C35 O5 Sm2 116.2(11) . . ?
C34 O5 Sm2 115.3(12) . . ?
C31 O6 C30 109.9(14) . . ?
C31 O6 Sm2 124.8(13) . . ?
C30 O6 Sm2 117.8(9) . . ?
C27 N1 C33 112.9(17) . . ?
C27 N1 C23 110.1(16) . . ?
C33 N1 C23 113.0(17) . . ?
C27 N1 Sm2 110.9(11) . . ?
C33 N1 Sm2 108.9(11) . . ?
C23 N1 Sm2 100.3(10) . . ?
C26 N2 C32 111(2) . . ?
C26 N2 C38 117(2) . . ?
C32 N2 C38 113(2) . . ?
C26 N2 Sm2 102.9(12) . . ?
C32 N2 Sm2 111.1(17) . . ?
C38 N2 Sm2 100.4(14) . . ?
C5 C1 C2 105.4(15) . . ?
C5 C1 Si1 127.2(16) . . ?
C2 C1 Si1 126.8(14) . . ?
C5 C1 Sm1 74.3(11) . . ?
C2 C1 Sm1 75.5(10) . . ?
Si1 C1 Sm1 122.4(7) . . ?
C3 C2 C1 110.9(17) . . ?
C3 C2 Sm1 76.7(11) . . ?
C1 C2 Sm1 76.1(10) . . ?
C2 C3 C4 103.3(18) . . ?
C2 C3 Si2 128.2(16) . . ?
C4 C3 Si2 128.4(16) . . ?
C2 C3 Sm1 76.1(11) . . ?
C4 C3 Sm1 74.3(11) . . ?
Si2 C3 Sm1 116.8(10) . . ?
C5 C4 C3 112.5(17) . . ?
C5 C4 Sm1 76.3(12) . . ?
C3 C4 Sm1 77.5(12) . . ?
C4 C5 C1 107.9(17) . . ?
C4 C5 Sm1 76.7(13) . . ?
C1 C5 Sm1 78.0(11) . . ?
C16 C12 C13 106.3(18) . . ?
C16 C12 Si3 123.8(16) . . ?
C13 C12 Si3 128.8(16) . . ?
C16 C12 Sm1 75.4(11) . . ?
C13 C12 Sm1 76.7(11) . . ?
Si3 C12 Sm1 122.8(8) . . ?
C14 C13 C12 111.6(19) . . ?
C14 C13 Sm1 78.3(12) . . ?
C12 C13 Sm1 75.1(11) . . ?
C13 C14 C15 104.6(18) . . ?
C13 C14 Si4 129.2(17) . . ?
C15 C14 Si4 126.0(16) . . ?
C13 C14 Sm1 75.1(11) . . ?
C15 C14 Sm1 73.4(10) . . ?
Si4 C14 Sm1 120.5(8) . . ?
C14 C15 C16 110.3(18) . . ?
C14 C15 Sm1 79.0(11) . . ?
C16 C15 Sm1 75.4(11) . . ?
C12 C16 C15 107.2(19) . . ?
C12 C16 Sm1 77.3(11) . . ?
C15 C16 Sm1 76.4(12) . . ?
N1 C23 C24 114.3(17) . . ?
O1 C24 C23 108.8(17) . . ?
O2 C25 C26 114(2) . . ?
N2 C26 C25 109.9(19) . . ?
N1 C27 C28 116.0(18) . . ?
C27 C28 O3 105.6(19) . . ?
O3 C29 C30 106.3(17) . . ?
O6 C30 C29 106.3(14) . . ?
O6 C31 C32 104.5(19) . . ?
N2 C32 C31 116(2) . . ?
C34 C33 N1 112.6(17) . . ?
O5 C34 C33 107.1(19) . . ?
C36 C35 O5 108(2) . . ?
C35 C36 O4 111.6(16) . . ?
O4 C37 C38 107.1(18) . . ?
N2 C38 C37 114(2) . . ?
O7 Sm3 O8 72.4(5) . . ?
O7 Sm3 C42 122.3(5) . . ?
O8 Sm3 C42 140.8(5) . . ?
O7 Sm3 C43 129.3(6) . . ?
O8 Sm3 C43 113.7(5) . . ?
C42 Sm3 C43 27.5(5) . . ?
O7 Sm3 C52 93.7(6) . . ?
O8 Sm3 C52 97.9(5) . . ?
C42 Sm3 C52 115.4(6) . . ?
C43 Sm3 C52 131.7(6) . . ?
O7 Sm3 C53 110.5(7) . . ?
O8 Sm3 C53 125.5(6) . . ?
C42 Sm3 C53 85.8(6) . . ?
C43 Sm3 C53 104.8(6) . . ?
C52 Sm3 C53 29.6(6) . . ?
O7 Sm3 C41 93.7(6) . . ?
O8 Sm3 C41 137.0(6) . . ?
C42 Sm3 C41 28.6(6) . . ?
C43 Sm3 C41 45.9(6) . . ?
C52 Sm3 C41 124.0(6) . . ?
C53 Sm3 C41 97.5(7) . . ?
O7 Sm3 C40 84.9(7) . . ?
O8 Sm3 C40 112.8(6) . . ?
C42 Sm3 C40 43.7(7) . . ?
C43 Sm3 C40 45.3(6) . . ?
C52 Sm3 C40 147.0(7) . . ?
C53 Sm3 C40 121.7(8) . . ?
C41 Sm3 C40 24.2(7) . . ?
O7 Sm3 C39 104.1(6) . . ?
O8 Sm3 C39 97.5(5) . . ?
C42 Sm3 C39 45.6(6) . . ?
C43 Sm3 C39 27.7(5) . . ?
C52 Sm3 C39 159.3(6) . . ?
C53 Sm3 C39 130.8(7) . . ?
C41 Sm3 C39 45.5(6) . . ?
C40 Sm3 C39 29.4(6) . . ?
O7 Sm3 C51 108.5(6) . . ?
O8 Sm3 C51 81.3(6) . . ?
C42 Sm3 C51 119.8(6) . . ?
C43 Sm3 C51 122.2(6) . . ?
C52 Sm3 C51 26.8(5) . . ?
C53 Sm3 C51 45.1(7) . . ?
C41 Sm3 C51 140.9(6) . . ?
C40 Sm3 C51 163.4(7) . . ?
C39 Sm3 C51 145.3(5) . . ?
O7 Sm3 C50 136.3(6) . . ?
O8 Sm3 C50 93.2(5) . . ?
C42 Sm3 C50 95.2(5) . . ?
C43 Sm3 C50 94.4(5) . . ?
C52 Sm3 C50 46.5(5) . . ?
C53 Sm3 C50 45.7(6) . . ?
C41 Sm3 C50 121.6(6) . . ?
C40 Sm3 C50 137.6(7) . . ?
C39 Sm3 C50 118.8(5) . . ?
C51 Sm3 C50 27.8(5) . . ?
O7 Sm3 C54 137.3(6) . . ?
O8 Sm3 C54 121.5(5) . . ?
C42 Sm3 C54 74.6(5) . . ?
C43 Sm3 C54 84.8(5) . . ?
C52 Sm3 C54 47.1(6) . . ?
C53 Sm3 C54 27.1(6) . . ?
C41 Sm3 C54 96.6(6) . . ?
C40 Sm3 C54 117.8(7) . . ?
C39 Sm3 C54 112.5(6) . . ?
C51 Sm3 C54 45.6(6) . . ?
C50 Sm3 C54 28.5(5) . . ?
O7 Sm3 Sm4 36.7(4) . . ?
O8 Sm3 Sm4 36.0(4) . . ?
C42 Sm3 Sm4 141.4(4) . . ?
C43 Sm3 Sm4 126.8(4) . . ?
C52 Sm3 Sm4 100.3(4) . . ?
C53 Sm3 Sm4 128.3(5) . . ?
C41 Sm3 Sm4 117.4(5) . . ?
C40 Sm3 Sm4 98.0(5) . . ?
C39 Sm3 Sm4 100.3(4) . . ?
C51 Sm3 Sm4 98.7(4) . . ?
C50 Sm3 Sm4 121.0(4) . . ?
C54 Sm3 Sm4 144.1(4) . . ?
O8 Sm4 O7 71.0(5) . . ?
O8 Sm4 O10 89.8(9) . . ?
O7 Sm4 O10 146.2(9) . . ?
O8 Sm4 O9 109.4(5) . . ?
O7 Sm4 O9 101.0(5) . . ?
O10 Sm4 O9 58.6(8) . . ?
O8 Sm4 O12 104.9(5) . . ?
O7 Sm4 O12 113.4(5) . . ?
O10 Sm4 O12 98.1(9) . . ?
O9 Sm4 O12 137.6(5) . . ?
O8 Sm4 O11 161.0(5) . . ?
O7 Sm4 O11 107.0(5) . . ?
O10 Sm4 O11 99.9(10) . . ?
O9 Sm4 O11 89.5(6) . . ?
O12 Sm4 O11 57.9(6) . . ?
O8 Sm4 O10B 103.1(7) . . ?
O7 Sm4 O10B 156.2(7) . . ?
O9 Sm4 O10B 58.3(6) . . ?
O12 Sm4 O10B 90.5(7) . . ?
O11 Sm4 O10B 86.0(7) . . ?
O8 Sm4 N3 129.5(5) . . ?
O7 Sm4 N3 64.0(6) . . ?
O10 Sm4 N3 115.6(9) . . ?
O9 Sm4 N3 60.6(6) . . ?
O12 Sm4 N3 112.9(5) . . ?
O11 Sm4 N3 60.2(6) . . ?
O10B Sm4 N3 108.7(7) . . ?
O8 Sm4 N4 63.6(5) . . ?
O7 Sm4 N4 128.0(5) . . ?
O10 Sm4 N4 58.5(9) . . ?
O9 Sm4 N4 116.6(6) . . ?
O12 Sm4 N4 59.3(5) . . ?
O11 Sm4 N4 107.8(5) . . ?
O10B Sm4 N4 62.7(7) . . ?
N3 Sm4 N4 166.8(5) . . ?
O8 Sm4 Sm3 35.5(3) . . ?
O7 Sm4 Sm3 35.7(4) . . ?
O10 Sm4 Sm3 118.8(9) . . ?
O9 Sm4 Sm3 105.7(3) . . ?
O12 Sm4 Sm3 116.7(4) . . ?
O11 Sm4 Sm3 141.0(4) . . ?
O10B Sm4 Sm3 132.7(6) . . ?
N3 Sm4 Sm3 96.0(4) . . ?
N4 Sm4 Sm3 97.2(4) . . ?
C44 Si5 C39 108.0(13) . . ?
C44 Si5 C45 110.7(15) . . ?
C39 Si5 C45 109.4(13) . . ?
C44 Si5 C46 103.2(13) . . ?
C39 Si5 C46 117.5(10) . . ?
C45 Si5 C46 107.8(14) . . ?
C47 Si6 C41 110.1(15) . . ?
C47 Si6 C49 102.8(16) . . ?
C41 Si6 C49 114.9(12) . . ?
C47 Si6 C48 110.9(17) . . ?
C41 Si6 C48 107.6(13) . . ?
C49 Si6 C48 110.7(14) . . ?
C50 Si7 C57 112.6(10) . . ?
C50 Si7 C55 110.5(12) . . ?
C57 Si7 C55 107.1(13) . . ?
C50 Si7 C56 109.7(10) . . ?
C57 Si7 C56 108.3(11) . . ?
C55 Si7 C56 108.5(13) . . ?
C60 Si8 C58 104.3(18) . . ?
C60 Si8 C52 110.7(13) . . ?
C58 Si8 C52 113.5(15) . . ?
C60 Si8 C59 110.6(15) . . ?
C58 Si8 C59 107.0(16) . . ?
C52 Si8 C59 110.5(12) . . ?
C62 O7 Sm3 126.8(16) . . ?
C62 O7 Sm4 123.9(17) . . ?
Sm3 O7 Sm4 107.6(5) . . ?
C63 O8 Sm3 126.1(13) . . ?
C63 O8 Sm4 124.8(12) . . ?
Sm3 O8 Sm4 108.5(5) . . ?
C67 O9 C66 120(2) . . ?
C67 O9 Sm4 120.3(19) . . ?
C66 O9 Sm4 117.7(17) . . ?
C69 O10 C68 102(3) . . ?
C69 O10 Sm4 121(2) . . ?
C68 O10 Sm4 114(2) . . ?
C68 O10B C69 123(3) . . ?
C68 O10B Sm4 119(2) . . ?
C69 O10B Sm4 115.2(19) . . ?
C73 O11 C72 112(3) . . ?
C73 O11 Sm4 125.6(19) . . ?
C72 O11 Sm4 118.5(19) . . ?
C74 O12 C75 119(4) . . ?
C74 O12 Sm4 112(3) . . ?
C75 O12 Sm4 121.2(15) . . ?
C65B N3 C71 127(3) . . ?
C65B N3 C61 97(3) . . ?
C71 N3 C61 110(3) . . ?
C71 N3 C65 97(3) . . ?
C61 N3 C65 131(3) . . ?
C65B N3 Sm4 104(2) . . ?
C71 N3 Sm4 116.3(19) . . ?
C61 N3 Sm4 97(2) . . ?
C65 N3 Sm4 107(2) . . ?
C76 N4 C70 107(4) . . ?
C76 N4 C64 89(3) . . ?
C70 N4 C64 135(3) . . ?
C76 N4 C64B 141(3) . . ?
C70 N4 C64B 82(3) . . ?
C76 N4 Sm4 111(2) . . ?
C70 N4 Sm4 110(3) . . ?
C64 N4 Sm4 102.5(16) . . ?
C64B N4 Sm4 100.5(17) . . ?
C43 C39 C40 101.6(18) . . ?
C43 C39 Si5 127.3(15) . . ?
C40 C39 Si5 130.5(17) . . ?
C43 C39 Sm3 73.2(11) . . ?
C40 C39 Sm3 75.2(13) . . ?
Si5 C39 Sm3 121.9(9) . . ?
C41 C40 C39 112(2) . . ?
C41 C40 Sm3 76.5(17) . . ?
C39 C40 Sm3 75.4(13) . . ?
C40 C41 C42 108(2) . . ?
C40 C41 Si6 128(2) . . ?
C42 C41 Si6 122.8(17) . . ?
C40 C41 Sm3 79.3(17) . . ?
C42 C41 Sm3 72.9(12) . . ?
Si6 C41 Sm3 122.8(11) . . ?
C43 C42 C41 108.3(18) . . ?
C43 C42 Sm3 77.5(11) . . ?
C41 C42 Sm3 78.5(12) . . ?
C42 C43 C39 109.3(17) . . ?
C42 C43 Sm3 75.0(11) . . ?
C39 C43 Sm3 79.1(12) . . ?
C51 C50 C54 105.8(17) . . ?
C51 C50 Si7 128.5(15) . . ?
C54 C50 Si7 124.1(15) . . ?
C51 C50 Sm3 75.5(11) . . ?
C54 C50 Sm3 76.5(11) . . ?
Si7 C50 Sm3 124.7(9) . . ?
C52 C51 C50 112.3(19) . . ?
C52 C51 Sm3 73.6(12) . . ?
C50 C51 Sm3 76.6(11) . . ?
C51 C52 C53 104.7(19) . . ?
C51 C52 Si8 131.6(17) . . ?
C53 C52 Si8 122.8(16) . . ?
C51 C52 Sm3 79.5(12) . . ?
C53 C52 Sm3 75.7(13) . . ?
Si8 C52 Sm3 118.6(9) . . ?
C54 C53 C52 111(2) . . ?
C54 C53 Sm3 80.2(14) . . ?
C52 C53 Sm3 74.7(13) . . ?
C53 C54 C50 106(2) . . ?
C53 C54 Sm3 72.7(14) . . ?
C50 C54 Sm3 75.0(11) . . ?
C62 C61 N3 131(5) . . ?
C61 C62 O7 117(4) . . ?
O8 C63 C64 107(2) . . ?
O8 C63 C64B 114(2) . . ?
N4 C64 C63 106(2) . . ?
C66 C65 N3 114(5) . . ?
N4 C64B C63 104(2) . . ?
N4 C64B C70 47(2) . . ?
C63 C64B C70 149(3) . . ?
N3 C65B C66 122(4) . . ?
C65 C66 O9 112(4) . . ?
O9 C66 C65B 110(3) . . ?
C68 C67 O9 120(3) . . ?
O10B C68 C67 122(3) . . ?
C67 C68 O10 110(3) . . ?
C70 C69 O10B 124(4) . . ?
C70 C69 O10 109(4) . . ?
C69 C70 N4 128(5) . . ?
C69 C70 C64B 116(5) . . ?
N4 C70 C64B 50(2) . . ?
C72 C71 N3 121(3) . . ?
C71 C72 O11 123(4) . . ?
O11 C73 C74 99(3) . . ?
O12 C74 C73 139(5) . . ?
C76 C75 O12 120(3) . . ?
C75 C76 N4 124(4) . . ?
C80 O13 C77 103.7 . . ?
O13 C77 C78 105.4 . . ?
C79 C78 C77 102.3 . . ?
C78 C79 C80 103.7 . . ?
O13 C80 C79 108.2 . . ?
C84 O14 C81 103.7 . . ?
O14 C81 C82 105.4 . . ?
C83 C82 C81 102.3 . . ?
C82 C83 C84 103.7 . . ?
O14 C84 C83 108.2 . . ?

_refine_diff_density_max         3.373
_refine_diff_density_min         -3.291
_refine_diff_density_rms         0.209



####################################################################### 
# 
# 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_evans3
_database_code_depnum_ccdc_archive 'CCDC 1551237'
_audit_update_record             
;
2017-05-19 deposited with the CCDC.
2017-07-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C86 H154 Eu3 N2 O11 Si6'
_chemical_formula_weight         2016.52

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.608(3)
_cell_length_b                   24.187(4)
_cell_length_c                   27.710(4)
_cell_angle_alpha                112.016(3)
_cell_angle_beta                 94.082(3)
_cell_angle_gamma                104.427(3)
_cell_volume                     9825(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9947
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      25.71

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_F_000             4180
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.017
_shelx_estimated_absorpt_T_min   0.765
_shelx_estimated_absorpt_T_max   0.889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3774
_exptl_absorpt_correction_T_max  0.4903
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0910 before and 0.0549 after correction.
The Ratio of minimum to maximum transmission is 0.7723.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.9
_diffrn_reflns_number            162625
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.288
_diffrn_reflns_theta_max         25.752
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             37495
_reflns_number_gt                26135
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'APEX3 2016.5-0 (Bruker, 2016)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
An orange crystal of approximate dimensions 0.060 x 0.085 x 0.140 mm 
was mounted in a cryoloop.  Data were collected on a Bruker Kappa 
four-circle micro-focus rotating anode diffractometer system equipped 
with an APEX II CCD detector.  The APEX3 program package was used to 
determine the unit-cell parameters and for data collection (3 sec/frame 
scan time).  The raw frame data was processed using SAINT and SADABS 
to yield the reflection data file.  Subsequent calculations were carried 
out using the SHELXTL program.  There were no systematic absences nor 
any diffraction symmetry other than the Friedel condition.  The 
centrosymmetric triclinic space group P-1 was assigned and later determined 
to be correct.

The structure was solved by dual space methods and refined on F2 by 
full-matrix least-squares techniques.  The analytical scattering factors 
for neutral atoms were used throughout the analysis.  Hydrogen atoms were 
included using a riding model.  Disordered atoms were included using multiple 
components with partial site-occupancy factors.  There were two formula-units
present (Z=4) and four molecules of tetrahydrofuran solvent present per 
formula-unit.

At convergence, wR2 = 0.0937 and Goof = 1.015 for 1985 variables refined 
against 37495 data (0.82Å), R1 = 0.0402 for those 26135 data 
with I > 2.0sigma(I).  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0329P)²+13.8065P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         37495
_refine_ls_number_parameters     1985
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.0937
_refine_ls_wR_factor_gt          0.0793
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.011
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.02442(2) 0.76567(2) 0.87344(2) 0.01818(6) Uani 1 1 d . . . . .
Si1 Si 0.10386(9) 0.63581(6) 0.89312(5) 0.0212(3) Uani 1 1 d . . . . .
Si2 Si 0.05480(12) 0.90021(7) 0.81974(6) 0.0354(4) Uani 1 1 d . . . . .
Si3 Si -0.07062(9) 0.87598(7) 0.99845(5) 0.0231(3) Uani 1 1 d . . . . .
C5 C 0.1467(3) 0.7200(2) 0.91069(18) 0.0185(11) Uani 1 1 d . . . . .
C1 C 0.1892(3) 0.7487(2) 0.87946(19) 0.0195(11) Uani 1 1 d . . . . .
H1A H 0.2028 0.7271 0.8462 0.023 Uiso 1 1 calc R U . . .
C2 C 0.2076(3) 0.8131(2) 0.90498(19) 0.0243(12) Uani 1 1 d . . . . .
H2A H 0.2354 0.8426 0.8920 0.029 Uiso 1 1 calc R U . . .
C3 C 0.1782(3) 0.8274(2) 0.95333(19) 0.0215(11) Uani 1 1 d . . . . .
H3A H 0.1823 0.8679 0.9787 0.026 Uiso 1 1 calc R U . . .
C4 C 0.1416(3) 0.7704(2) 0.95678(19) 0.0216(11) Uani 1 1 d . . . . .
H4A H 0.1172 0.7661 0.9856 0.026 Uiso 1 1 calc R U . . .
C6 C 0.1880(3) 0.5957(2) 0.8798(2) 0.0333(14) Uani 1 1 d . . . . .
H6A H 0.1619 0.5504 0.8665 0.050 Uiso 1 1 calc R U . . .
H6B H 0.2284 0.6101 0.9127 0.050 Uiso 1 1 calc R U . . .
H6C H 0.2175 0.6055 0.8533 0.050 Uiso 1 1 calc R U . . .
C7 C 0.0240(3) 0.5992(2) 0.83044(19) 0.0262(12) Uani 1 1 d . . . . .
H7A H -0.0021 0.5550 0.8225 0.039 Uiso 1 1 calc R U . . .
H7B H 0.0519 0.6030 0.8013 0.039 Uiso 1 1 calc R U . . .
H7C H -0.0197 0.6206 0.8346 0.039 Uiso 1 1 calc R U . . .
C8 C 0.0535(3) 0.6228(2) 0.9478(2) 0.0301(13) Uani 1 1 d . . . . .
H8A H 0.0311 0.5779 0.9383 0.045 Uiso 1 1 calc R U . . .
H8B H 0.0074 0.6418 0.9533 0.045 Uiso 1 1 calc R U . . .
H8C H 0.0959 0.6420 0.9805 0.045 Uiso 1 1 calc R U . . .
C13 C 0.0277(3) 0.8146(2) 0.79295(19) 0.0225(12) Uani 1 1 d . . . . .
C9 C -0.0533(3) 0.7698(3) 0.77804(19) 0.0265(13) Uani 1 1 d . . . . .
H9A H -0.1055 0.7793 0.7791 0.032 Uiso 1 1 calc R U . . .
C10 C -0.0452(3) 0.7100(2) 0.76167(18) 0.0255(12) Uani 1 1 d . . . . .
H10W H -0.0900 0.6721 0.7502 0.031 Uiso 1 1 calc R U . . .
C11 C 0.0418(3) 0.7159(2) 0.76525(18) 0.0245(12) Uani 1 1 d . . . . .
H11W H 0.0661 0.6825 0.7564 0.029 Uiso 1 1 calc R U . . .
C12 C 0.0859(3) 0.7792(2) 0.78405(18) 0.0215(11) Uani 1 1 d . . . . .
H12W H 0.1456 0.7960 0.7900 0.026 Uiso 1 1 calc R U . . .
C14 C 0.1024(4) 0.9360(3) 0.8913(2) 0.0511(18) Uani 1 1 d . . . . .
H14A H 0.1164 0.9815 0.9045 0.077 Uiso 1 1 calc R U . . .
H14B H 0.1540 0.9244 0.8961 0.077 Uiso 1 1 calc R U . . .
H14C H 0.0620 0.9208 0.9109 0.077 Uiso 1 1 calc R U . . .
C15 C -0.0411(5) 0.9240(4) 0.8121(3) 0.089(3) Uani 1 1 d . . . . .
H15A H -0.0263 0.9697 0.8278 0.134 Uiso 1 1 calc R U . . .
H15B H -0.0829 0.9069 0.8301 0.134 Uiso 1 1 calc R U . . .
H15C H -0.0650 0.9080 0.7744 0.134 Uiso 1 1 calc R U . . .
C16 C 0.1359(5) 0.9308(3) 0.7851(3) 0.074(3) Uani 1 1 d . . . . .
H16A H 0.1546 0.9766 0.8018 0.110 Uiso 1 1 calc R U . . .
H16B H 0.1112 0.9166 0.7478 0.110 Uiso 1 1 calc R U . . .
H16C H 0.1844 0.9152 0.7876 0.110 Uiso 1 1 calc R U . . .
C21 C -0.0911(3) 0.7979(2) 0.94517(18) 0.0199(11) Uani 1 1 d . . . . .
C17 C -0.0770(3) 0.7447(2) 0.94995(19) 0.0210(11) Uani 1 1 d . . . . .
H17C H -0.0476 0.7448 0.9807 0.025 Uiso 1 1 calc R U . . .
C18 C -0.1127(3) 0.6919(2) 0.9029(2) 0.0246(12) Uani 1 1 d . . . . .
H18C H -0.1114 0.6506 0.8959 0.030 Uiso 1 1 calc R U . . .
C19 C -0.1511(3) 0.7114(2) 0.86751(19) 0.0279(13) Uani 1 1 d . . . . .
H19C H -0.1804 0.6853 0.8323 0.034 Uiso 1 1 calc R U . . .
C20 C -0.1388(3) 0.7748(2) 0.89277(19) 0.0240(12) Uani 1 1 d . . . . .
H20C H -0.1588 0.7993 0.8777 0.029 Uiso 1 1 calc R U . . .
C22 C -0.1254(3) 0.8693(2) 1.05313(19) 0.0296(13) Uani 1 1 d . . . . .
H22A H -0.1168 0.9110 1.0808 0.044 Uiso 1 1 calc R U . . .
H22B H -0.1023 0.8444 1.0681 0.044 Uiso 1 1 calc R U . . .
H22C H -0.1861 0.8488 1.0394 0.044 Uiso 1 1 calc R U . . .
C23 C 0.0436(3) 0.9143(2) 1.0288(2) 0.0311(13) Uani 1 1 d . . . . .
H23A H 0.0502 0.9540 1.0588 0.047 Uiso 1 1 calc R U . . .
H23B H 0.0753 0.9221 1.0024 0.047 Uiso 1 1 calc R U . . .
H23C H 0.0652 0.8869 1.0413 0.047 Uiso 1 1 calc R U . . .
C24 C -0.1114(4) 0.9256(2) 0.9710(2) 0.0353(14) Uani 1 1 d . . . . .
H24A H -0.1013 0.9673 0.9990 0.053 Uiso 1 1 calc R U . . .
H24B H -0.1722 0.9065 0.9572 0.053 Uiso 1 1 calc R U . . .
H24C H -0.0820 0.9290 0.9423 0.053 Uiso 1 1 calc R U . . .
Eu2 Eu 0.54803(2) 0.74919(2) 0.69481(2) 0.01743(6) Uani 1 1 d . . . . .
Si4 Si 0.55612(9) 0.61458(7) 0.73996(5) 0.0241(3) Uani 1 1 d . . . . .
Si5 Si 0.73181(9) 0.88486(7) 0.67493(6) 0.0238(3) Uani 1 1 d . . . . .
Si6 Si 0.39566(9) 0.86523(7) 0.73264(6) 0.0247(3) Uani 1 1 d . . . . .
C29 C 0.5697(3) 0.6992(2) 0.77248(18) 0.0237(12) Uani 1 1 d . . . . .
C25 C 0.5054(3) 0.7293(2) 0.78547(19) 0.0253(12) Uani 1 1 d . . . . .
H25C H 0.4470 0.7087 0.7815 0.030 Uiso 1 1 calc R U . . .
C26 C 0.5418(4) 0.7938(2) 0.80492(19) 0.0301(13) Uani 1 1 d . . . . .
H26C H 0.5128 0.8244 0.8161 0.036 Uiso 1 1 calc R U . . .
C27 C 0.6293(4) 0.8057(2) 0.80506(18) 0.0298(13) Uani 1 1 d . . . . .
H27C H 0.6696 0.8457 0.8162 0.036 Uiso 1 1 calc R U . . .
C28 C 0.6465(3) 0.7485(2) 0.78599(19) 0.0261(12) Uani 1 1 d . . . . .
H28C H 0.7009 0.7432 0.7826 0.031 Uiso 1 1 calc R U . . .
C30 C 0.4971(3) 0.5815(2) 0.67004(19) 0.0287(13) Uani 1 1 d . . . . .
H30A H 0.4937 0.5372 0.6526 0.043 Uiso 1 1 calc R U . . .
H30B H 0.5270 0.6043 0.6507 0.043 Uiso 1 1 calc R U . . .
H30C H 0.4400 0.5856 0.6703 0.043 Uiso 1 1 calc R U . . .
C31 C 0.4940(4) 0.5716(2) 0.7751(2) 0.0332(14) Uani 1 1 d . . . . .
H31A H 0.4808 0.5265 0.7543 0.050 Uiso 1 1 calc R U . . .
H31B H 0.4414 0.5827 0.7796 0.050 Uiso 1 1 calc R U . . .
H31C H 0.5273 0.5829 0.8099 0.050 Uiso 1 1 calc R U . . .
C32 C 0.6620(3) 0.5992(3) 0.7387(2) 0.0367(14) Uani 1 1 d . . . . .
H32A H 0.6539 0.5550 0.7170 0.055 Uiso 1 1 calc R U . . .
H32B H 0.6893 0.6098 0.7748 0.055 Uiso 1 1 calc R U . . .
H32C H 0.6978 0.6249 0.7236 0.055 Uiso 1 1 calc R U . . .
C37 C 0.6913(3) 0.7998(2) 0.65475(18) 0.0199(11) Uani 1 1 d . . . . .
C33 C 0.6324(3) 0.7547(2) 0.60932(18) 0.0212(11) Uani 1 1 d . . . . .
H33A H 0.6027 0.7637 0.5840 0.025 Uiso 1 1 calc R U . . .
C34 C 0.6246(3) 0.6951(2) 0.60728(19) 0.0228(12) Uani 1 1 d . . . . .
H34A H 0.5885 0.6570 0.5808 0.027 Uiso 1 1 calc R U . . .
C35 C 0.6799(3) 0.7017(2) 0.65172(19) 0.0239(12) Uani 1 1 d . . . . .
H35A H 0.6878 0.6688 0.6605 0.029 Uiso 1 1 calc R U . . .
C36 C 0.7207(3) 0.7653(2) 0.68008(19) 0.0223(12) Uani 1 1 d . . . . .
H36A H 0.7619 0.7829 0.7116 0.027 Uiso 1 1 calc R U . . .
C38 C 0.6604(4) 0.9103(3) 0.6383(2) 0.0374(14) Uani 1 1 d . . . . .
H38A H 0.6828 0.9554 0.6485 0.056 Uiso 1 1 calc R U . . .
H38B H 0.6039 0.9007 0.6470 0.056 Uiso 1 1 calc R U . . .
H38C H 0.6571 0.8882 0.6001 0.056 Uiso 1 1 calc R U . . .
C39 C 0.7427(4) 0.9279(3) 0.7479(2) 0.0337(14) Uani 1 1 d . . . . .
H39A H 0.7770 0.9714 0.7588 0.051 Uiso 1 1 calc R U . . .
H39B H 0.7703 0.9081 0.7663 0.051 Uiso 1 1 calc R U . . .
H39C H 0.6866 0.9270 0.7570 0.051 Uiso 1 1 calc R U . . .
C40 C 0.8398(3) 0.9060(2) 0.6591(2) 0.0342(14) Uani 1 1 d . . . . .
H40A H 0.8603 0.9513 0.6694 0.051 Uiso 1 1 calc R U . . .
H40B H 0.8375 0.8842 0.6211 0.051 Uiso 1 1 calc R U . . .
H40C H 0.8785 0.8937 0.6787 0.051 Uiso 1 1 calc R U . . .
C45 C 0.4003(3) 0.7903(2) 0.68348(19) 0.0221(11) Uani 1 1 d . . . . .
C41 C 0.3665(3) 0.7302(2) 0.68341(19) 0.0214(11) Uani 1 1 d . . . . .
H41A H 0.3408 0.7221 0.7106 0.026 Uiso 1 1 calc R U . . .
C42 C 0.3770(3) 0.6844(2) 0.6369(2) 0.0250(12) Uani 1 1 d . . . . .
H42A H 0.3607 0.6406 0.6274 0.030 Uiso 1 1 calc R U . . .
C43 C 0.4160(3) 0.7153(2) 0.6069(2) 0.0242(12) Uani 1 1 d . . . . .
H43A H 0.4297 0.6959 0.5731 0.029 Uiso 1 1 calc R U . . .
C44 C 0.4313(3) 0.7793(2) 0.63505(19) 0.0227(12) Uani 1 1 d . . . . .
H44A H 0.4583 0.8107 0.6238 0.027 Uiso 1 1 calc R U . . .
C46 C 0.5039(3) 0.9226(2) 0.7599(2) 0.0351(14) Uani 1 1 d . . . . .
H46A H 0.4999 0.9622 0.7858 0.053 Uiso 1 1 calc R U . . .
H46B H 0.5291 0.9297 0.7310 0.053 Uiso 1 1 calc R U . . .
H46C H 0.5394 0.9060 0.7771 0.053 Uiso 1 1 calc R U . . .
C47 C 0.3456(4) 0.8531(3) 0.7877(2) 0.0429(16) Uani 1 1 d . . . . .
H47A H 0.3476 0.8937 0.8150 0.064 Uiso 1 1 calc R U . . .
H47B H 0.3765 0.8322 0.8030 0.064 Uiso 1 1 calc R U . . .
H47C H 0.2867 0.8272 0.7738 0.064 Uiso 1 1 calc R U . . .
C48 C 0.3306(3) 0.9010(3) 0.7022(2) 0.0376(15) Uani 1 1 d . . . . .
H48A H 0.3335 0.9426 0.7282 0.056 Uiso 1 1 calc R U . . .
H48B H 0.2716 0.8745 0.6912 0.056 Uiso 1 1 calc R U . . .
H48C H 0.3525 0.9047 0.6713 0.056 Uiso 1 1 calc R U . . .
Eu3 Eu 0.50321(2) 0.76371(2) 0.37340(2) 0.01790(6) Uani 1 1 d . . . . .
Si7 Si 0.58629(9) 0.63582(7) 0.40158(6) 0.0237(3) Uani 1 1 d . . . . .
Si8 Si 0.40438(9) 0.87407(7) 0.49339(5) 0.0226(3) Uani 1 1 d . . . . .
Si9 Si 0.57437(10) 0.90292(7) 0.32135(6) 0.0301(4) Uani 1 1 d . . . . .
C53 C 0.6252(3) 0.7187(2) 0.41303(19) 0.0205(11) Uani 1 1 d . . . . .
C49 C 0.6233(3) 0.7718(2) 0.45792(18) 0.0206(11) Uani 1 1 d . . . . .
H49A H 0.6018 0.7709 0.4886 0.025 Uiso 1 1 calc R U . . .
C50 C 0.6589(3) 0.8256(2) 0.4493(2) 0.0242(12) Uani 1 1 d . . . . .
H50A H 0.6637 0.8673 0.4725 0.029 Uiso 1 1 calc R U . . .
C51 C 0.6857(3) 0.8075(2) 0.4007(2) 0.0234(12) Uani 1 1 d . . . . .
H51A H 0.7131 0.8347 0.3855 0.028 Uiso 1 1 calc R U . . .
C52 C 0.6654(3) 0.7426(2) 0.37845(19) 0.0222(11) Uani 1 1 d . . . . .
H52A H 0.6767 0.7181 0.3453 0.027 Uiso 1 1 calc R U . . .
C54 C 0.5337(4) 0.6274(3) 0.4570(2) 0.0369(14) Uani 1 1 d . . . . .
H54A H 0.5131 0.5831 0.4503 0.055 Uiso 1 1 calc R U . . .
H54B H 0.4860 0.6448 0.4593 0.055 Uiso 1 1 calc R U . . .
H54C H 0.5745 0.6500 0.4903 0.055 Uiso 1 1 calc R U . . .
C55 C 0.5101(3) 0.5921(2) 0.3371(2) 0.0299(13) Uani 1 1 d . . . . .
H55A H 0.4859 0.5485 0.3320 0.045 Uiso 1 1 calc R U . . .
H55B H 0.5398 0.5934 0.3080 0.045 Uiso 1 1 calc R U . . .
H55C H 0.4646 0.6113 0.3375 0.045 Uiso 1 1 calc R U . . .
C56 C 0.6740(4) 0.5993(2) 0.3964(2) 0.0403(15) Uani 1 1 d . . . . .
H56A H 0.6509 0.5552 0.3900 0.060 Uiso 1 1 calc R U . . .
H56B H 0.7155 0.6211 0.4295 0.060 Uiso 1 1 calc R U . . .
H56C H 0.7015 0.6024 0.3670 0.060 Uiso 1 1 calc R U . . .
C61 C 0.3854(3) 0.7942(2) 0.44288(18) 0.0202(11) Uani 1 1 d . . . . .
C57 C 0.4038(3) 0.7442(2) 0.4513(2) 0.0219(11) Uani 1 1 d . . . . .
H57A H 0.4343 0.7473 0.4830 0.026 Uiso 1 1 calc R U . . .
C58 C 0.3699(3) 0.6891(2) 0.4052(2) 0.0294(13) Uani 1 1 d . . . . .
H58A H 0.3742 0.6489 0.4002 0.035 Uiso 1 1 calc R U . . .
C59 C 0.3284(3) 0.7040(2) 0.3676(2) 0.0290(13) Uani 1 1 d . . . . .
H59A H 0.2993 0.6757 0.3329 0.035 Uiso 1 1 calc R U . . .
C60 C 0.3380(3) 0.7679(2) 0.39068(19) 0.0239(12) Uani 1 1 d . . . . .
H60A H 0.3162 0.7904 0.3740 0.029 Uiso 1 1 calc R U . . .
C62 C 0.5184(3) 0.9156(3) 0.5213(2) 0.0396(15) Uani 1 1 d . . . . .
H62A H 0.5244 0.9555 0.5509 0.059 Uiso 1 1 calc R U . . .
H62B H 0.5472 0.9235 0.4938 0.059 Uiso 1 1 calc R U . . .
H62C H 0.5438 0.8898 0.5338 0.059 Uiso 1 1 calc R U . . .
C63 C 0.3585(4) 0.9195(3) 0.4634(2) 0.0395(15) Uani 1 1 d . . . . .
H63A H 0.3662 0.9615 0.4905 0.059 Uiso 1 1 calc R U . . .
H63B H 0.2981 0.8982 0.4497 0.059 Uiso 1 1 calc R U . . .
H63C H 0.3873 0.9226 0.4345 0.059 Uiso 1 1 calc R U . . .
C64 C 0.3532(3) 0.8701(2) 0.55050(19) 0.0294(13) Uani 1 1 d . . . . .
H64A H 0.3621 0.9125 0.5771 0.044 Uiso 1 1 calc R U . . .
H64B H 0.3783 0.8467 0.5662 0.044 Uiso 1 1 calc R U . . .
H64C H 0.2924 0.8490 0.5380 0.044 Uiso 1 1 calc R U . . .
C69 C 0.5245(3) 0.8182(2) 0.29623(19) 0.0250(12) Uani 1 1 d . . . . .
C65 C 0.4365(4) 0.7865(3) 0.2846(2) 0.0344(14) Uani 1 1 d . . . . .
H65A H 0.3932 0.8063 0.2896 0.041 Uiso 1 1 calc R U . . .
C66 C 0.4231(4) 0.7224(3) 0.2648(2) 0.0344(14) Uani 1 1 d . . . . .
H66A H 0.3699 0.6912 0.2540 0.041 Uiso 1 1 calc R U . . .
C67 C 0.5030(4) 0.7121(3) 0.26371(19) 0.0337(14) Uani 1 1 d . . . . .
H67A H 0.5134 0.6727 0.2526 0.040 Uiso 1 1 calc R U . . .
C68 C 0.5641(4) 0.7703(3) 0.28193(18) 0.0277(13) Uani 1 1 d . . . . .
H68A H 0.6233 0.7768 0.2844 0.033 Uiso 1 1 calc R U . . .
C70 C 0.6102(5) 0.9400(3) 0.3943(2) 0.057(2) Uani 1 1 d . . . . .
H70A H 0.6333 0.9853 0.4059 0.085 Uiso 1 1 calc R U . . .
H70B H 0.6540 0.9234 0.4039 0.085 Uiso 1 1 calc R U . . .
H70C H 0.5621 0.9309 0.4116 0.085 Uiso 1 1 calc R U . . .
C71 C 0.4995(4) 0.9417(3) 0.3059(3) 0.075(3) Uani 1 1 d . . . . .
H71A H 0.5258 0.9870 0.3220 0.113 Uiso 1 1 calc R U . . .
H71B H 0.4482 0.9312 0.3202 0.113 Uiso 1 1 calc R U . . .
H71C H 0.4846 0.9273 0.2675 0.113 Uiso 1 1 calc R U . . .
C72 C 0.6687(4) 0.9187(3) 0.2905(3) 0.065(2) Uani 1 1 d . . . . .
H72A H 0.6964 0.9639 0.3047 0.097 Uiso 1 1 calc R U . . .
H72B H 0.6510 0.9025 0.2521 0.097 Uiso 1 1 calc R U . . .
H72C H 0.7085 0.8981 0.2986 0.097 Uiso 1 1 calc R U . . .
Eu4 Eu 0.06046(2) 0.73303(2) 0.18935(2) 0.01976(6) Uani 1 1 d . . . . .
Si10 Si 0.04529(9) 0.60020(7) 0.23990(5) 0.0227(3) Uani 1 1 d . . . . .
Si11 Si -0.09050(9) 0.85163(7) 0.22971(6) 0.0254(3) Uani 1 1 d . . . . .
Si12 Si 0.24990(10) 0.86376(7) 0.17189(6) 0.0287(4) Uani 1 1 d . . . . .
C77 C 0.0691(3) 0.6856(2) 0.26967(18) 0.0222(12) Uani 1 1 d . . . . .
C73 C 0.1507(3) 0.7301(2) 0.28187(18) 0.0244(12) Uani 1 1 d . . . . .
H73A H 0.2025 0.7203 0.2785 0.029 Uiso 1 1 calc R U . . .
C74 C 0.1423(4) 0.7899(2) 0.29941(19) 0.0281(13) Uani 1 1 d . . . . .
H74A H 0.1869 0.8276 0.3093 0.034 Uiso 1 1 calc R U . . .
C75 C 0.0564(4) 0.7847(2) 0.29993(18) 0.0282(13) Uani 1 1 d . . . . .
H75A H 0.0325 0.8183 0.3104 0.034 Uiso 1 1 calc R U . . .
C76 C 0.0119(3) 0.7211(2) 0.28232(18) 0.0237(12) Uani 1 1 d . . . . .
H76A H -0.0473 0.7045 0.2794 0.028 Uiso 1 1 calc R U . . .
C78 C -0.0010(3) 0.5684(2) 0.16760(19) 0.0295(13) Uani 1 1 d . . . . .
H78A H -0.0131 0.5229 0.1520 0.044 Uiso 1 1 calc R U . . .
H78B H 0.0395 0.5866 0.1496 0.044 Uiso 1 1 calc R U . . .
H78C H -0.0534 0.5791 0.1635 0.044 Uiso 1 1 calc R U . . .
C79 C -0.0332(4) 0.5644(2) 0.2728(2) 0.0340(14) Uani 1 1 d . . . . .
H79A H -0.0522 0.5189 0.2531 0.051 Uiso 1 1 calc R U . . .
H79B H -0.0818 0.5806 0.2735 0.051 Uiso 1 1 calc R U . . .
H79C H -0.0068 0.5748 0.3092 0.051 Uiso 1 1 calc R U . . .
C80 C 0.1441(3) 0.5781(3) 0.2465(2) 0.0398(15) Uani 1 1 d . . . . .
H80A H 0.1312 0.5326 0.2291 0.060 Uiso 1 1 calc R U . . .
H80B H 0.1674 0.5925 0.2841 0.060 Uiso 1 1 calc R U . . .
H80C H 0.1855 0.5977 0.2298 0.060 Uiso 1 1 calc R U . . .
C85 C -0.0835(3) 0.7781(2) 0.17896(19) 0.0210(11) Uani 1 1 d . . . . .
C81 C -0.1192(3) 0.7170(2) 0.1748(2) 0.0232(12) Uani 1 1 d . . . . .
H81A H -0.1468 0.7067 0.2005 0.028 Uiso 1 1 calc R U . . .
C82 C -0.1080(3) 0.6736(2) 0.12735(19) 0.0241(12) Uani 1 1 d . . . . .
H82A H -0.1260 0.6294 0.1155 0.029 Uiso 1 1 calc R U . . .
C83 C -0.0654(3) 0.7075(2) 0.1005(2) 0.0256(12) Uani 1 1 d . . . . .
H83A H -0.0497 0.6903 0.0670 0.031 Uiso 1 1 calc R U . . .
C84 C -0.0502(3) 0.7710(2) 0.13171(19) 0.0227(12) Uani 1 1 d . . . . .
H84A H -0.0221 0.8042 0.1228 0.027 Uiso 1 1 calc R U . . .
C86 C 0.0157(3) 0.9103(2) 0.2563(2) 0.0328(14) Uani 1 1 d . . . . .
H86A H 0.0104 0.9498 0.2817 0.049 Uiso 1 1 calc R U . . .
H86B H 0.0404 0.9171 0.2272 0.049 Uiso 1 1 calc R U . . .
H86C H 0.0524 0.8950 0.2742 0.049 Uiso 1 1 calc R U . . .
C87 C -0.1392(4) 0.8365(3) 0.2841(2) 0.0409(15) Uani 1 1 d . . . . .
H87A H -0.1365 0.8763 0.3128 0.061 Uiso 1 1 calc R U . . .
H87B H -0.1083 0.8142 0.2977 0.061 Uiso 1 1 calc R U . . .
H87C H -0.1985 0.8110 0.2703 0.061 Uiso 1 1 calc R U . . .
C88 C -0.1574(4) 0.8879(3) 0.2015(2) 0.0354(14) Uani 1 1 d . . . . .
H88A H -0.1551 0.9288 0.2284 0.053 Uiso 1 1 calc R U . . .
H88B H -0.2161 0.8608 0.1903 0.053 Uiso 1 1 calc R U . . .
H88C H -0.1363 0.8931 0.1709 0.053 Uiso 1 1 calc R U . . .
C93 C 0.2062(3) 0.7783(2) 0.15015(19) 0.0248(12) Uani 1 1 d . . . . .
C89 C 0.1464(3) 0.7356(2) 0.10417(19) 0.0243(12) Uani 1 1 d . . . . .
H89A H 0.1189 0.7465 0.0794 0.029 Uiso 1 1 calc R U . . .
C90 C 0.1339(3) 0.6745(2) 0.10077(19) 0.0268(12) Uani 1 1 d . . . . .
H90A H 0.0964 0.6374 0.0739 0.032 Uiso 1 1 calc R U . . .
C91 C 0.1876(3) 0.6784(3) 0.14473(19) 0.0261(12) Uani 1 1 d . . . . .
H91A H 0.1926 0.6444 0.1527 0.031 Uiso 1 1 calc R U . . .
C92 C 0.2317(3) 0.7414(3) 0.1744(2) 0.0265(13) Uani 1 1 d . . . . .
H92A H 0.2725 0.7571 0.2058 0.032 Uiso 1 1 calc R U . . .
C94 C 0.2569(3) 0.9052(2) 0.2448(2) 0.0328(13) Uani 1 1 d . . . . .
H94A H 0.2892 0.9492 0.2564 0.049 Uiso 1 1 calc R U . . .
H94B H 0.2853 0.8859 0.2633 0.049 Uiso 1 1 calc R U . . .
H94C H 0.1998 0.9021 0.2528 0.049 Uiso 1 1 calc R U . . .
C95 C 0.3602(3) 0.8843(3) 0.1597(2) 0.0424(16) Uani 1 1 d . . . . .
H95A H 0.3825 0.9297 0.1717 0.064 Uiso 1 1 calc R U . . .
H95B H 0.3603 0.8641 0.1218 0.064 Uiso 1 1 calc R U . . .
H95C H 0.3957 0.8699 0.1793 0.064 Uiso 1 1 calc R U . . .
C96 C 0.1841(4) 0.8916(3) 0.1344(2) 0.0448(16) Uani 1 1 d . . . . .
H96A H 0.2080 0.9368 0.1457 0.067 Uiso 1 1 calc R U . . .
H96B H 0.1262 0.8823 0.1413 0.067 Uiso 1 1 calc R U . . .
H96C H 0.1833 0.8704 0.0964 0.067 Uiso 1 1 calc R U . . .
Eu5 Eu 0.01590(2) 0.74354(2) 0.52360(2) 0.01591(6) Uani 1 1 d . . . . .
O7 O 0.0850(2) 0.85882(16) 0.58606(14) 0.0313(9) Uani 1 1 d . . . . .
O1 O 0.1653(2) 0.73454(15) 0.49932(12) 0.0220(8) Uani 1 1 d . . . . .
O2 O 0.0795(2) 0.78220(16) 0.45249(12) 0.0222(8) Uani 1 1 d . . . . .
O3 O -0.0038(2) 0.62463(15) 0.50113(13) 0.0245(8) Uani 1 1 d . . . . .
O4 O -0.0877(2) 0.66267(15) 0.43578(13) 0.0245(8) Uani 1 1 d . . . . .
O5 O -0.0285(2) 0.73525(17) 0.61145(12) 0.0248(8) Uani 1 1 d . . . . .
O6 O -0.1297(2) 0.76123(16) 0.55224(12) 0.0216(8) Uani 1 1 d . . . . .
N1 N 0.1222(2) 0.71195(19) 0.58820(16) 0.0224(10) Uani 1 1 d . . . . .
N2 N -0.0820(3) 0.78830(19) 0.46529(15) 0.0214(9) Uani 1 1 d . . . . .
C97 C 0.2102(3) 0.7337(3) 0.5816(2) 0.0263(12) Uani 1 1 d . . . . .
H97A H 0.2467 0.7183 0.6001 0.032 Uiso 1 1 calc R U . . .
H97B H 0.2301 0.7799 0.5981 0.032 Uiso 1 1 calc R U . . .
C98 C 0.2182(3) 0.7111(2) 0.5243(2) 0.0242(12) Uani 1 1 d . . . . .
H98A H 0.2777 0.7267 0.5209 0.029 Uiso 1 1 calc R U . . .
H98B H 0.2003 0.6649 0.5075 0.029 Uiso 1 1 calc R U . . .
C99 C 0.1674(3) 0.7170(2) 0.44405(19) 0.0256(12) Uani 1 1 d . . . . .
H99A H 0.1237 0.6767 0.4228 0.031 Uiso 1 1 calc R U . . .
H99B H 0.2235 0.7123 0.4369 0.031 Uiso 1 1 calc R U . . .
C100 C 0.1509(3) 0.7677(2) 0.43001(19) 0.0231(12) Uani 1 1 d . . . . .
H10A H 0.2010 0.8051 0.4445 0.028 Uiso 1 1 calc R U . . .
H10B H 0.1384 0.7534 0.3911 0.028 Uiso 1 1 calc R U . . .
C101 C 0.0473(3) 0.8193(3) 0.4304(2) 0.0291(13) Uani 1 1 d . . . . .
H10C H 0.0231 0.7943 0.3923 0.035 Uiso 1 1 calc R U . . .
H10D H 0.0936 0.8562 0.4338 0.035 Uiso 1 1 calc R U . . .
C102 C -0.0201(3) 0.8401(2) 0.4599(2) 0.0262(12) Uani 1 1 d . . . . .
H10E H 0.0071 0.8728 0.4956 0.031 Uiso 1 1 calc R U . . .
H10F H -0.0501 0.8587 0.4409 0.031 Uiso 1 1 calc R U . . .
C103 C 0.0968(3) 0.6445(3) 0.5761(2) 0.0317(13) Uani 1 1 d . . . . .
H10G H 0.1026 0.6391 0.6097 0.038 Uiso 1 1 calc R U . . .
H10H H 0.1362 0.6256 0.5551 0.038 Uiso 1 1 calc R U . . .
C104 C 0.0072(3) 0.6093(2) 0.5459(2) 0.0293(13) Uani 1 1 d . . . . .
H10I H -0.0024 0.5638 0.5339 0.035 Uiso 1 1 calc R U . . .
H10J H -0.0338 0.6215 0.5689 0.035 Uiso 1 1 calc R U . . .
C105 C -0.0780(3) 0.5819(2) 0.4632(2) 0.0305(13) Uani 1 1 d . . . . .
H10K H -0.1292 0.5844 0.4791 0.037 Uiso 1 1 calc R U . . .
H10L H -0.0751 0.5385 0.4516 0.037 Uiso 1 1 calc R U . . .
C106 C -0.0811(3) 0.6001(2) 0.4169(2) 0.0305(13) Uani 1 1 d . . . . .
H10M H -0.0292 0.5985 0.4016 0.037 Uiso 1 1 calc R U . . .
H10N H -0.1305 0.5710 0.3890 0.037 Uiso 1 1 calc R U . . .
C107 C -0.0936(3) 0.6840(2) 0.39417(19) 0.0274(13) Uani 1 1 d . . . . .
H10O H -0.1318 0.6502 0.3620 0.033 Uiso 1 1 calc R U . . .
H10P H -0.0371 0.6964 0.3853 0.033 Uiso 1 1 calc R U . . .
C108 C -0.1279(3) 0.7395(2) 0.41330(19) 0.0265(12) Uani 1 1 d . . . . .
H10Q H -0.1250 0.7582 0.3869 0.032 Uiso 1 1 calc R U . . .
H10R H -0.1881 0.7247 0.4155 0.032 Uiso 1 1 calc R U . . .
C109 C 0.1152(3) 0.7495(3) 0.64297(19) 0.0285(13) Uani 1 1 d . . . . .
H10S H 0.1350 0.7943 0.6498 0.034 Uiso 1 1 calc R U . . .
H10T H 0.1528 0.7423 0.6679 0.034 Uiso 1 1 calc R U . . .
C110 C 0.0265(3) 0.7340(3) 0.6535(2) 0.0329(14) Uani 1 1 d . . . . .
H11A H 0.0098 0.6921 0.6542 0.039 Uiso 1 1 calc R U . . .
H11B H 0.0228 0.7651 0.6881 0.039 Uiso 1 1 calc R U . . .
C111 C -0.1105(3) 0.7347(3) 0.6246(2) 0.0282(13) Uani 1 1 d . . . . .
H11C H -0.1082 0.7759 0.6519 0.034 Uiso 1 1 calc R U . . .
H11D H -0.1302 0.7027 0.6387 0.034 Uiso 1 1 calc R U . . .
C112 C -0.1695(3) 0.7201(2) 0.57515(19) 0.0234(12) Uani 1 1 d . . . . .
H11E H -0.1801 0.6760 0.5503 0.028 Uiso 1 1 calc R U . . .
H11F H -0.2242 0.7266 0.5835 0.028 Uiso 1 1 calc R U . . .
C113 C -0.1906(3) 0.7692(2) 0.51768(19) 0.0245(12) Uani 1 1 d . . . . .
H11G H -0.2325 0.7861 0.5375 0.029 Uiso 1 1 calc R U . . .
H11H H -0.2210 0.7285 0.4882 0.029 Uiso 1 1 calc R U . . .
C114 C -0.1431(3) 0.8138(2) 0.4966(2) 0.0262(12) Uani 1 1 d . . . . .
H11I H -0.1836 0.8218 0.4739 0.031 Uiso 1 1 calc R U . . .
H11J H -0.1125 0.8540 0.5264 0.031 Uiso 1 1 calc R U . . .
C115 C 0.0485(4) 0.8908(3) 0.6302(2) 0.0453(17) Uani 1 1 d . . . . .
H11K H 0.0578 0.8772 0.6592 0.054 Uiso 1 1 calc R U . . .
H11L H -0.0131 0.8811 0.6190 0.054 Uiso 1 1 calc R U . . .
C116 C 0.0900(5) 0.9583(3) 0.6485(3) 0.061(2) Uani 1 1 d . . . . .
H11M H 0.1328 0.9739 0.6810 0.073 Uiso 1 1 calc R U . . .
H11N H 0.0480 0.9817 0.6559 0.073 Uiso 1 1 calc R U . . .
C117 C 0.1318(4) 0.9651(3) 0.6028(2) 0.0471(17) Uani 1 1 d . . . . .
H11O H 0.0920 0.9680 0.5761 0.057 Uiso 1 1 calc R U . . .
H11P H 0.1827 1.0020 0.6155 0.057 Uiso 1 1 calc R U . . .
C118 C 0.1546(3) 0.9047(2) 0.5811(2) 0.0350(14) Uani 1 1 d . . . . .
H11Q H 0.1607 0.8932 0.5436 0.042 Uiso 1 1 calc R U . . .
H11R H 0.2083 0.9085 0.6019 0.042 Uiso 1 1 calc R U . . .
Eu6 Eu 0.53192(2) 0.73634(2) 0.02204(2) 0.01603(6) Uani 1 1 d . . . . .
O8 O 0.6843(2) 0.73490(16) -0.00098(13) 0.0237(8) Uani 1 1 d . . . . .
O9 O 0.5955(2) 0.78349(15) -0.04479(12) 0.0205(8) Uani 1 1 d . . . . .
O10 O 0.5165(2) 0.61779(16) -0.00410(14) 0.0329(9) Uani 1 1 d . . . . .
O11 O 0.4310(2) 0.65644(15) -0.06740(12) 0.0248(8) Uani 1 1 d . . . . .
O12 O 0.4874(2) 0.72116(17) 0.10774(13) 0.0283(9) Uani 1 1 d . . . . .
O13 O 0.3834(2) 0.74638(17) 0.04972(13) 0.0275(9) Uani 1 1 d . . . . .
O14 O 0.6015(2) 0.84966(16) 0.08776(13) 0.0273(8) Uani 1 1 d . . . . .
N3 N 0.6399(3) 0.7033(2) 0.08452(16) 0.0265(10) Uani 1 1 d . . . . .
N4 N 0.4319(2) 0.78166(19) -0.03331(15) 0.0216(10) Uani 1 1 d . . . . .
C119 C 0.7277(3) 0.7266(3) 0.0785(2) 0.0301(13) Uani 1 1 d . . . . .
H11S H 0.7645 0.7099 0.0954 0.036 Uiso 1 1 calc R U . . .
H11T H 0.7473 0.7727 0.0967 0.036 Uiso 1 1 calc R U . . .
C120 C 0.7352(3) 0.7074(3) 0.0212(2) 0.0321(13) Uani 1 1 d . . . . .
H12A H 0.7949 0.7223 0.0180 0.038 Uiso 1 1 calc R U . . .
H12B H 0.7151 0.6613 0.0023 0.038 Uiso 1 1 calc R U . . .
C121 C 0.6870(3) 0.7209(2) -0.05554(19) 0.0247(12) Uani 1 1 d . . . . .
H12C H 0.6443 0.6805 -0.0781 0.030 Uiso 1 1 calc R U . . .
H12D H 0.7435 0.7178 -0.0629 0.030 Uiso 1 1 calc R U . . .
C122 C 0.6686(3) 0.7725(2) -0.06691(19) 0.0253(12) Uani 1 1 d . . . . .
H12E H 0.7175 0.8107 -0.0507 0.030 Uiso 1 1 calc R U . . .
H12F H 0.6573 0.7605 -0.1056 0.030 Uiso 1 1 calc R U . . .
C123 C 0.5602(3) 0.8205(2) -0.0650(2) 0.0266(12) Uani 1 1 d . . . . .
H12G H 0.5373 0.7969 -0.1033 0.032 Uiso 1 1 calc R U . . .
H12H H 0.6045 0.8592 -0.0599 0.032 Uiso 1 1 calc R U . . .
C124 C 0.4909(3) 0.8365(2) -0.0358(2) 0.0275(13) Uani 1 1 d . . . . .
H12I H 0.5163 0.8679 0.0007 0.033 Uiso 1 1 calc R U . . .
H12J H 0.4593 0.8554 -0.0535 0.033 Uiso 1 1 calc R U . . .
C125 C 0.6159(4) 0.6355(3) 0.0702(2) 0.0407(15) Uani 1 1 d . . . . .
H12K H 0.6221 0.6283 0.1030 0.049 Uiso 1 1 calc R U . . .
H12L H 0.6557 0.6179 0.0486 0.049 Uiso 1 1 calc R U . . .
C126 C 0.5267(4) 0.6007(3) 0.0398(2) 0.0411(16) Uani 1 1 d . . . . .
H12M H 0.5171 0.5551 0.0268 0.049 Uiso 1 1 calc R U . . .
H12N H 0.4855 0.6121 0.0629 0.049 Uiso 1 1 calc R U . . .
C127 C 0.4468(4) 0.5737(3) -0.0445(2) 0.0439(17) Uani 1 1 d . . . . .
H12O H 0.3934 0.5714 -0.0304 0.053 Uiso 1 1 calc R U . . .
H12P H 0.4547 0.5317 -0.0578 0.053 Uiso 1 1 calc R U . . .
C128 C 0.4437(4) 0.5962(2) -0.0883(2) 0.0381(15) Uani 1 1 d . . . . .
H12Q H 0.4974 0.5988 -0.1020 0.046 Uiso 1 1 calc R U . . .
H12R H 0.3969 0.5666 -0.1178 0.046 Uiso 1 1 calc R U . . .
C129 C 0.4253(3) 0.6807(2) -0.10736(18) 0.0249(12) Uani 1 1 d . . . . .
H12S H 0.3890 0.6476 -0.1406 0.030 Uiso 1 1 calc R U . . .
H12T H 0.4822 0.6957 -0.1148 0.030 Uiso 1 1 calc R U . . .
C130 C 0.3880(3) 0.7337(2) -0.08682(19) 0.0259(12) Uani 1 1 d . . . . .
H13A H 0.3899 0.7540 -0.1119 0.031 Uiso 1 1 calc R U . . .
H13B H 0.3278 0.7166 -0.0855 0.031 Uiso 1 1 calc R U . . .
C131 C 0.6322(3) 0.7388(3) 0.13958(19) 0.0308(13) Uani 1 1 d . . . . .
H13C H 0.6505 0.7840 0.1474 0.037 Uiso 1 1 calc R U . . .
H13D H 0.6707 0.7315 0.1640 0.037 Uiso 1 1 calc R U . . .
C132 C 0.5435(3) 0.7210(3) 0.1497(2) 0.0351(14) Uani 1 1 d . . . . .
H13E H 0.5289 0.6790 0.1502 0.042 Uiso 1 1 calc R U . . .
H13F H 0.5386 0.7514 0.1843 0.042 Uiso 1 1 calc R U . . .
C133 C 0.4039(3) 0.7161(3) 0.1197(2) 0.0345(14) Uani 1 1 d . . . . .
H13G H 0.4031 0.7556 0.1482 0.041 Uiso 1 1 calc R U . . .
H13H H 0.3862 0.6821 0.1320 0.041 Uiso 1 1 calc R U . . .
C134 C 0.3450(3) 0.7023(3) 0.0704(2) 0.0341(14) Uani 1 1 d . . . . .
H13I H 0.3367 0.6591 0.0444 0.041 Uiso 1 1 calc R U . . .
H13J H 0.2893 0.7067 0.0787 0.041 Uiso 1 1 calc R U . . .
C135 C 0.3216(3) 0.7546(3) 0.0162(2) 0.0303(13) Uani 1 1 d . . . . .
H13K H 0.2784 0.7691 0.0362 0.036 Uiso 1 1 calc R U . . .
H13L H 0.2931 0.7147 -0.0145 0.036 Uiso 1 1 calc R U . . .
C136 C 0.3677(3) 0.8025(3) -0.0022(2) 0.0278(13) Uani 1 1 d . . . . .
H13M H 0.3265 0.8107 -0.0243 0.033 Uiso 1 1 calc R U . . .
H13N H 0.3959 0.8421 0.0289 0.033 Uiso 1 1 calc R U . . .
C137 C 0.6712(3) 0.8961(2) 0.0839(2) 0.0332(14) Uani 1 1 d . . . . .
H13O H 0.6763 0.8864 0.0465 0.040 Uiso 1 1 calc R U . . .
H13P H 0.7249 0.8981 0.1034 0.040 Uiso 1 1 calc R U . . .
C138 C 0.6507(4) 0.9569(3) 0.1085(3) 0.0565(19) Uani 1 1 d . . . . .
H13W H 0.6071 0.9604 0.0845 0.068 Uiso 0.5 1 calc R U P A 1
H13X H 0.7017 0.9934 0.1193 0.068 Uiso 0.5 1 calc R U P A 1
H13U H 0.6303 0.9691 0.0807 0.068 Uiso 0.5 1 calc R U P B 2
H13V H 0.7014 0.9905 0.1320 0.068 Uiso 0.5 1 calc R U P B 2
C140 C 0.5683(4) 0.8804(3) 0.1331(2) 0.0466(17) Uani 1 1 d . . . . .
H14J H 0.5745 0.8629 0.1597 0.056 Uiso 0.5 1 calc R U P C 1
H14K H 0.5074 0.8747 0.1228 0.056 Uiso 0.5 1 calc R U P C 1
H14H H 0.5971 0.8790 0.1649 0.056 Uiso 0.5 1 calc R U P D 2
H14I H 0.5070 0.8594 0.1279 0.056 Uiso 0.5 1 calc R U P D 2
C139 C 0.6173(15) 0.9491(11) 0.1559(8) 0.046(3) Uani 0.51(2) 1 d . . P E 1
H13Q H 0.6641 0.9595 0.1851 0.055 Uiso 0.51(2) 1 calc R U P E 1
H13R H 0.5801 0.9756 0.1692 0.055 Uiso 0.51(2) 1 calc R U P E 1
C141 C 0.5823(15) 0.9453(12) 0.1399(9) 0.046(3) Uani 0.49(2) 1 d . . P E 2
H14D H 0.6010 0.9741 0.1778 0.055 Uiso 0.49(2) 1 calc R U P E 2
H14E H 0.5299 0.9512 0.1260 0.055 Uiso 0.49(2) 1 calc R U P E 2
O1S O 0.0812(4) 0.9894(3) 0.4626(3) 0.142(3) Uani 1 1 d . . . . .
C1S C 0.0748(4) 0.9598(3) 0.4079(2) 0.0439(16) Uani 1 1 d . . . . .
H1SA H 0.0465 0.9803 0.3899 0.053 Uiso 1 1 calc R U . . .
H1SB H 0.0408 0.9154 0.3949 0.053 Uiso 1 1 calc R U . . .
C2S C 0.1602(4) 0.9643(3) 0.3963(2) 0.0475(17) Uani 1 1 d . . . . .
H2SA H 0.1658 0.9726 0.3641 0.057 Uiso 1 1 calc R U . . .
H2SB H 0.1744 0.9254 0.3912 0.057 Uiso 1 1 calc R U . . .
C3S C 0.2146(4) 1.0171(3) 0.4434(2) 0.0450(16) Uani 1 1 d . . . . .
H3SA H 0.2199 1.0572 0.4403 0.054 Uiso 1 1 calc R U . . .
H3SB H 0.2717 1.0125 0.4489 0.054 Uiso 1 1 calc R U . . .
C4S C 0.1691(4) 1.0133(3) 0.4876(2) 0.059(2) Uani 1 1 d . . . . .
H4SA H 0.1852 0.9846 0.5015 0.071 Uiso 1 1 calc R U . . .
H4SB H 0.1813 1.0550 0.5170 0.071 Uiso 1 1 calc R U . . .
O2S O 0.6047(4) 0.9789(3) 0.9865(2) 0.0835(17) Uani 1 1 d . . . . .
C5S C 0.6913(5) 0.9950(4) 0.9894(3) 0.069(2) Uani 1 1 d . . . . .
H5SA H 0.7149 0.9656 0.9984 0.082 Uiso 1 1 calc R U . . .
H5SB H 0.7186 1.0378 1.0168 0.082 Uiso 1 1 calc R U . . .
C6S C 0.7060(5) 0.9918(4) 0.9359(3) 0.069(2) Uani 1 1 d . . . . .
H6SA H 0.7595 1.0230 0.9386 0.083 Uiso 1 1 calc R U . . .
H6SB H 0.7077 0.9496 0.9126 0.083 Uiso 1 1 calc R U . . .
C7S C 0.6348(6) 1.0055(6) 0.9169(4) 0.128(4) Uani 1 1 d . . . . .
H7SA H 0.6175 0.9812 0.8782 0.153 Uiso 1 1 calc R U . . .
H7SB H 0.6500 1.0505 0.9240 0.153 Uiso 1 1 calc R U . . .
C8S C 0.5657(6) 0.9902(5) 0.9427(5) 0.127(5) Uani 1 1 d . . . . .
H8SA H 0.5207 0.9523 0.9181 0.152 Uiso 1 1 calc R U . . .
H8SB H 0.5412 1.0252 0.9565 0.152 Uiso 1 1 calc R U . . .
O3S O 0.2369(3) 0.5322(2) 0.65218(16) 0.0506(12) Uani 1 1 d . . . . .
C9S C 0.1897(4) 0.5752(3) 0.6605(3) 0.0452(16) Uani 1 1 d . . . . .
H9SA H 0.1299 0.5528 0.6431 0.054 Uiso 1 1 calc R U . . .
H9SB H 0.2127 0.6055 0.6452 0.054 Uiso 1 1 calc R U . . .
C10S C 0.1957(4) 0.6087(3) 0.7191(3) 0.0544(19) Uani 1 1 d . . . . .
H10U H 0.1439 0.5916 0.7308 0.065 Uiso 1 1 calc R U . . .
H10V H 0.2056 0.6541 0.7296 0.065 Uiso 1 1 calc R U . . .
C11S C 0.2710(4) 0.5954(3) 0.7409(3) 0.062(2) Uani 1 1 d . . . . .
H11U H 0.3246 0.6263 0.7430 0.074 Uiso 1 1 calc R U . . .
H11V H 0.2672 0.5957 0.7765 0.074 Uiso 1 1 calc R U . . .
C12S C 0.2646(4) 0.5323(3) 0.7017(2) 0.0469(17) Uani 1 1 d . . . . .
H12U H 0.3203 0.5244 0.7028 0.056 Uiso 1 1 calc R U . . .
H12V H 0.2235 0.4999 0.7085 0.056 Uiso 1 1 calc R U . . .
O4S O 0.3657(3) 0.4387(2) 0.84158(18) 0.0528(12) Uani 1 1 d . . . . .
C13S C 0.2834(3) 0.4371(3) 0.8492(2) 0.0415(16) Uani 1 1 d . . . . .
H13S H 0.2831 0.4752 0.8797 0.050 Uiso 1 1 calc R U . . .
H13T H 0.2563 0.4001 0.8562 0.050 Uiso 1 1 calc R U . . .
C14S C 0.2380(4) 0.4335(4) 0.7997(3) 0.064(2) Uani 1 1 d . . . . .
H14F H 0.2453 0.4758 0.8006 0.076 Uiso 1 1 calc R U . . .
H14G H 0.1769 0.4119 0.7941 0.076 Uiso 1 1 calc R U . . .
C15S C 0.2781(5) 0.3970(4) 0.7575(3) 0.068(2) Uani 1 1 d . . . . .
H15D H 0.2406 0.3538 0.7372 0.082 Uiso 1 1 calc R U . . .
H15E H 0.2920 0.4173 0.7328 0.082 Uiso 1 1 calc R U . . .
C16S C 0.3562(5) 0.3974(4) 0.7877(3) 0.076(3) Uani 1 1 d . . . . .
H16D H 0.3518 0.3547 0.7850 0.091 Uiso 1 1 calc R U . . .
H16E H 0.4060 0.4115 0.7729 0.091 Uiso 1 1 calc R U . . .
O5S O 0.9659(3) 0.51422(19) 0.61308(17) 0.0509(12) Uani 1 1 d . . . . .
C17S C 0.9462(5) 0.5472(3) 0.6630(3) 0.064(2) Uani 1 1 d . . . . .
H17A H 0.9660 0.5927 0.6724 0.077 Uiso 1 1 calc R U . . .
H17B H 0.9750 0.5387 0.6908 0.077 Uiso 1 1 calc R U . . .
C18S C 0.8534(5) 0.5265(3) 0.6596(3) 0.071(2) Uani 1 1 d . . . . .
H18A H 0.8264 0.5552 0.6518 0.085 Uiso 1 1 calc R U . . .
H18B H 0.8389 0.5238 0.6928 0.085 Uiso 1 1 calc R U . . .
C19S C 0.8272(4) 0.4634(3) 0.6147(3) 0.062(2) Uani 1 1 d . . . . .
H19A H 0.7686 0.4530 0.5963 0.074 Uiso 1 1 calc R U . . .
H19B H 0.8312 0.4306 0.6272 0.074 Uiso 1 1 calc R U . . .
C20S C 0.8899(4) 0.4705(3) 0.5793(2) 0.0437(16) Uani 1 1 d . . . . .
H20A H 0.8993 0.4299 0.5590 0.052 Uiso 1 1 calc R U . . .
H20B H 0.8690 0.4860 0.5540 0.052 Uiso 1 1 calc R U . . .
O6S O 0.7610(2) 0.53265(19) 0.52043(16) 0.0490(12) Uani 1 1 d . . . . .
C21S C 0.7035(4) 0.5543(4) 0.5518(3) 0.087(3) Uani 1 1 d . . . . .
H21A H 0.7160 0.5530 0.5868 0.104 Uiso 1 1 calc R U . . .
H21B H 0.7096 0.5982 0.5577 0.104 Uiso 1 1 calc R U . . .
C22S C 0.6219(5) 0.5181(4) 0.5276(3) 0.104(4) Uani 1 1 d . . . . .
H22D H 0.5891 0.5441 0.5204 0.124 Uiso 1 1 calc R U . . .
H22E H 0.5943 0.5003 0.5512 0.124 Uiso 1 1 calc R U . . .
C23S C 0.6232(4) 0.4682(3) 0.4784(3) 0.059(2) Uani 1 1 d . . . . .
H23D H 0.5934 0.4715 0.4478 0.071 Uiso 1 1 calc R U . . .
H23E H 0.5960 0.4268 0.4784 0.071 Uiso 1 1 calc R U . . .
C24S C 0.7147(4) 0.4770(3) 0.4760(2) 0.0486(17) Uani 1 1 d . . . . .
H24D H 0.7309 0.4408 0.4773 0.058 Uiso 1 1 calc R U . . .
H24E H 0.7266 0.4808 0.4427 0.058 Uiso 1 1 calc R U . . .
O7S O 0.3798(3) 0.4644(3) 0.1112(2) 0.0793(17) Uani 1 1 d . . . . .
C25S C 0.3099(5) 0.4399(3) 0.1302(3) 0.0563(19) Uani 1 1 d . . . . .
H25A H 0.3231 0.4117 0.1458 0.068 Uiso 1 1 calc R U . . .
H25B H 0.2610 0.4153 0.1007 0.068 Uiso 1 1 calc R U . . .
C26S C 0.2889(7) 0.4913(4) 0.1704(3) 0.095(3) Uani 1 1 d . . . . .
H26A H 0.2446 0.5037 0.1549 0.114 Uiso 1 1 calc R U . . .
H26B H 0.2699 0.4802 0.1995 0.114 Uiso 1 1 calc R U . . .
C27S C 0.3643(7) 0.5372(5) 0.1874(6) 0.173(8) Uani 1 1 d . . . . .
H27A H 0.3988 0.5336 0.2161 0.207 Uiso 1 1 calc R U . . .
H27B H 0.3546 0.5786 0.2015 0.207 Uiso 1 1 calc R U . . .
C28S C 0.4107(7) 0.5307(6) 0.1410(6) 0.164(6) Uani 1 1 d . . . . .
H28A H 0.3949 0.5536 0.1207 0.197 Uiso 1 1 calc R U . . .
H28B H 0.4728 0.5451 0.1528 0.197 Uiso 1 1 calc R U . . .
O8S O 0.2564(4) 0.5166(3) -0.0097(3) 0.089(2) Uani 1 1 d . . . . .
C29S C 0.1766(6) 0.5259(4) -0.0179(4) 0.096(3) Uani 1 1 d . . . . .
H29A H 0.1568 0.5133 -0.0561 0.115 Uiso 1 1 calc R U . . .
H29B H 0.1807 0.5705 0.0012 0.115 Uiso 1 1 calc R U . . .
C30S C 0.1178(5) 0.4878(4) 0.0022(4) 0.088(3) Uani 1 1 d . . . . .
H30D H 0.0900 0.5135 0.0284 0.105 Uiso 1 1 calc R U . . .
H30E H 0.0738 0.4539 -0.0270 0.105 Uiso 1 1 calc R U . . .
C31S C 0.1704(6) 0.4624(5) 0.0267(4) 0.103(3) Uani 1 1 d . . . . .
H31D H 0.1736 0.4799 0.0656 0.124 Uiso 1 1 calc R U . . .
H31E H 0.1475 0.4163 0.0126 0.124 Uiso 1 1 calc R U . . .
C32S C 0.2504(6) 0.4800(7) 0.0140(5) 0.165(7) Uani 1 1 d . . . . .
H32D H 0.2932 0.5009 0.0470 0.198 Uiso 1 1 calc R U . . .
H32E H 0.2636 0.4420 -0.0088 0.198 Uiso 1 1 calc R 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
Eu1 Cnt1 2.617 . ?
Eu1 Cnt2 2.614 . ?
Eu1 Cnt3 2.618 . ?
Eu2 Cnt4 2.613 . ?
Eu2 Cnt5 2.604 . ?
Eu2 Cnt6 2.627 . ?
Eu3 Cnt7 2.614 . ?
Eu3 Cnt8 2.617 . ?
Eu3 Cnt9 2.613 . ?
Eu4 Cnt10 2.615 . ?
Eu4 Cnt11 2.627 . ?
Eu4 Cnt12 2.602 . ?
Eu1 C12 2.843(5) . ?
Eu1 C5 2.844(5) . ?
Eu1 C20 2.846(5) . ?
Eu1 C19 2.848(5) . ?
Eu1 C11 2.848(5) . ?
Eu1 C4 2.861(5) . ?
Eu1 C1 2.868(5) . ?
Eu1 C10 2.886(5) . ?
Eu1 C13 2.889(5) . ?
Eu1 C18 2.892(5) . ?
Eu1 C21 2.893(5) . ?
Eu1 C9 2.906(5) . ?
Eu1 C2 2.910(5) . ?
Eu1 C3 2.910(5) . ?
Eu1 C17 2.912(5) . ?
Si1 C5 1.836(5) . ?
Si1 C7 1.869(5) . ?
Si1 C8 1.871(5) . ?
Si1 C6 1.873(5) . ?
Si2 C13 1.837(5) . ?
Si2 C15 1.848(7) . ?
Si2 C14 1.858(6) . ?
Si2 C16 1.871(7) . ?
Si3 C21 1.838(5) . ?
Si3 C22 1.860(5) . ?
Si3 C23 1.864(5) . ?
Si3 C24 1.869(5) . ?
C5 C4 1.422(6) . ?
C5 C1 1.423(6) . ?
C1 C2 1.387(7) . ?
C2 C3 1.408(7) . ?
C3 C4 1.405(7) . ?
C13 C9 1.418(7) . ?
C13 C12 1.421(7) . ?
C9 C10 1.391(7) . ?
C10 C11 1.408(7) . ?
C11 C12 1.393(7) . ?
C21 C17 1.417(7) . ?
C21 C20 1.433(7) . ?
C17 C18 1.394(7) . ?
C18 C19 1.412(7) . ?
C19 C20 1.379(7) . ?
Eu2 C25 2.834(5) . ?
Eu2 C34 2.845(5) . ?
Eu2 C26 2.849(5) . ?
Eu2 C35 2.854(5) . ?
Eu2 C44 2.860(5) . ?
Eu2 C33 2.865(5) . ?
Eu2 C43 2.874(5) . ?
Eu2 C36 2.876(5) . ?
Eu2 C29 2.878(5) . ?
Eu2 C37 2.887(5) . ?
Eu2 C42 2.889(5) . ?
Eu2 C27 2.896(5) . ?
Eu2 C45 2.907(5) . ?
Eu2 C41 2.910(5) . ?
Eu2 C28 2.918(5) . ?
Si4 C29 1.846(5) . ?
Si4 C31 1.860(5) . ?
Si4 C30 1.879(5) . ?
Si4 C32 1.885(5) . ?
Si5 C37 1.842(5) . ?
Si5 C38 1.864(5) . ?
Si5 C39 1.866(5) . ?
Si5 C40 1.869(5) . ?
Si6 C45 1.838(5) . ?
Si6 C47 1.869(6) . ?
Si6 C46 1.873(5) . ?
Si6 C48 1.874(5) . ?
C29 C28 1.424(7) . ?
C29 C25 1.432(7) . ?
C25 C26 1.393(7) . ?
C26 C27 1.408(8) . ?
C27 C28 1.394(7) . ?
C37 C33 1.412(7) . ?
C37 C36 1.422(7) . ?
C33 C34 1.393(7) . ?
C34 C35 1.417(7) . ?
C35 C36 1.393(7) . ?
C45 C41 1.422(7) . ?
C45 C44 1.428(6) . ?
C41 C42 1.406(7) . ?
C42 C43 1.403(7) . ?
C43 C44 1.393(7) . ?
Eu3 C67 2.819(5) . ?
Eu3 C60 2.839(5) . ?
Eu3 C68 2.839(5) . ?
Eu3 C53 2.858(5) . ?
Eu3 C59 2.865(5) . ?
Eu3 C52 2.867(5) . ?
Eu3 C61 2.876(5) . ?
Eu3 C50 2.878(5) . ?
Eu3 C49 2.881(5) . ?
Eu3 C66 2.887(5) . ?
Eu3 C51 2.890(5) . ?
Eu3 C58 2.900(5) . ?
Eu3 C69 2.901(5) . ?
Eu3 C57 2.913(5) . ?
Eu3 C65 2.919(5) . ?
Si7 C53 1.841(5) . ?
Si7 C54 1.869(5) . ?
Si7 C56 1.870(5) . ?
Si7 C55 1.873(5) . ?
Si8 C61 1.842(5) . ?
Si8 C62 1.859(6) . ?
Si8 C63 1.867(5) . ?
Si8 C64 1.871(5) . ?
Si9 C69 1.837(5) . ?
Si9 C71 1.847(6) . ?
Si9 C70 1.857(6) . ?
Si9 C72 1.862(7) . ?
C53 C52 1.418(7) . ?
C53 C49 1.422(6) . ?
C49 C50 1.405(7) . ?
C50 C51 1.392(7) . ?
C51 C52 1.393(7) . ?
C61 C57 1.414(7) . ?
C61 C60 1.419(6) . ?
C57 C58 1.404(7) . ?
C58 C59 1.412(7) . ?
C59 C60 1.395(7) . ?
C69 C68 1.414(7) . ?
C69 C65 1.420(7) . ?
C65 C66 1.389(8) . ?
C66 C67 1.410(8) . ?
C67 C68 1.395(7) . ?
Eu4 C76 2.847(5) . ?
Eu4 C75 2.856(5) . ?
Eu4 C89 2.856(5) . ?
Eu4 C93 2.861(5) . ?
Eu4 C90 2.864(5) . ?
Eu4 C77 2.870(5) . ?
Eu4 C92 2.872(5) . ?
Eu4 C91 2.875(5) . ?
Eu4 C84 2.879(5) . ?
Eu4 C83 2.880(5) . ?
Eu4 C82 2.882(5) . ?
Eu4 C81 2.889(5) . ?
Eu4 C74 2.894(5) . ?
Eu4 C85 2.902(5) . ?
Eu4 C73 2.910(5) . ?
Si10 C77 1.837(5) . ?
Si10 C80 1.865(6) . ?
Si10 C79 1.867(5) . ?
Si10 C78 1.878(5) . ?
Si11 C85 1.846(5) . ?
Si11 C86 1.858(5) . ?
Si11 C88 1.869(5) . ?
Si11 C87 1.872(6) . ?
Si12 C93 1.849(5) . ?
Si12 C96 1.860(6) . ?
Si12 C95 1.864(5) . ?
Si12 C94 1.867(5) . ?
C77 C76 1.410(7) . ?
C77 C73 1.429(7) . ?
C73 C74 1.391(7) . ?
C74 C75 1.402(7) . ?
C75 C76 1.404(7) . ?
C85 C81 1.405(7) . ?
C85 C84 1.425(7) . ?
C81 C82 1.401(7) . ?
C82 C83 1.403(7) . ?
C83 C84 1.396(7) . ?
C93 C89 1.414(7) . ?
C93 C92 1.423(7) . ?
C89 C90 1.404(7) . ?
C90 C91 1.415(7) . ?
C91 C92 1.396(7) . ?
Eu5 O7 2.567(3) . ?
Eu5 O4 2.621(3) . ?
Eu5 O3 2.632(3) . ?
Eu5 O1 2.655(3) . ?
Eu5 O5 2.657(3) . ?
Eu5 O2 2.657(3) . ?
Eu5 O6 2.682(3) . ?
Eu5 N1 2.855(4) . ?
Eu5 N2 2.870(4) . ?
O7 C118 1.444(6) . ?
O7 C115 1.446(6) . ?
O1 C98 1.424(5) . ?
O1 C99 1.433(5) . ?
O2 C100 1.436(5) . ?
O2 C101 1.440(6) . ?
O3 C104 1.432(6) . ?
O3 C105 1.435(6) . ?
O4 C107 1.436(6) . ?
O4 C106 1.439(6) . ?
O5 C111 1.432(6) . ?
O5 C110 1.442(5) . ?
O6 C112 1.428(6) . ?
O6 C113 1.441(5) . ?
N1 C97 1.474(6) . ?
N1 C103 1.476(6) . ?
N1 C109 1.478(6) . ?
N2 C102 1.472(6) . ?
N2 C108 1.473(6) . ?
N2 C114 1.483(6) . ?
C97 C98 1.502(7) . ?
C99 C100 1.496(7) . ?
C101 C102 1.510(7) . ?
C103 C104 1.515(7) . ?
C105 C106 1.509(7) . ?
C107 C108 1.516(7) . ?
C109 C110 1.504(7) . ?
C111 C112 1.494(7) . ?
C113 C114 1.498(7) . ?
C115 C116 1.472(8) . ?
C116 C117 1.529(8) . ?
C117 C118 1.513(8) . ?
Eu6 O14 2.558(3) . ?
Eu6 O10 2.620(3) . ?
Eu6 O11 2.625(3) . ?
Eu6 O8 2.660(3) . ?
Eu6 O12 2.663(3) . ?
Eu6 O9 2.665(3) . ?
Eu6 O13 2.676(3) . ?
Eu6 N4 2.849(4) . ?
Eu6 N3 2.857(4) . ?
O8 C121 1.427(5) . ?
O8 C120 1.430(6) . ?
O9 C123 1.430(6) . ?
O9 C122 1.438(5) . ?
O10 C127 1.427(6) . ?
O10 C126 1.435(6) . ?
O11 C128 1.429(6) . ?
O11 C129 1.442(6) . ?
O12 C133 1.434(6) . ?
O12 C132 1.439(6) . ?
O13 C134 1.431(6) . ?
O13 C135 1.435(6) . ?
O14 C140 1.428(6) . ?
O14 C137 1.439(6) . ?
N3 C119 1.472(6) . ?
N3 C125 1.473(7) . ?
N3 C131 1.477(6) . ?
N4 C124 1.468(6) . ?
N4 C136 1.486(6) . ?
N4 C130 1.487(6) . ?
C119 C120 1.501(7) . ?
C121 C122 1.491(7) . ?
C123 C124 1.500(7) . ?
C125 C126 1.511(8) . ?
C127 C128 1.507(7) . ?
C129 C130 1.499(7) . ?
C131 C132 1.506(7) . ?
C133 C134 1.496(7) . ?
C135 C136 1.498(7) . ?
C137 C138 1.507(8) . ?
C138 C141 1.51(3) . ?
C138 C139 1.52(2) . ?
C140 C141 1.46(3) . ?
C140 C139 1.51(2) . ?
O1S C1S 1.396(8) . ?
O1S C4S 1.442(9) . ?
C1S C2S 1.463(8) . ?
C2S C3S 1.468(8) . ?
C3S C4S 1.505(8) . ?
O2S C5S 1.381(8) . ?
O2S C8S 1.480(10) . ?
C5S C6S 1.496(9) . ?
C6S C7S 1.424(10) . ?
C7S C8S 1.439(12) . ?
O3S C9S 1.414(7) . ?
O3S C12S 1.414(7) . ?
C9S C10S 1.500(8) . ?
C10S C11S 1.508(9) . ?
C11S C12S 1.478(8) . ?
O4S C13S 1.391(6) . ?
O4S C16S 1.422(8) . ?
C13S C14S 1.480(8) . ?
C14S C15S 1.491(9) . ?
C15S C16S 1.488(9) . ?
O5S C20S 1.419(7) . ?
O5S C17S 1.423(7) . ?
C17S C18S 1.481(9) . ?
C18S C19S 1.495(9) . ?
C19S C20S 1.502(8) . ?
O6S C21S 1.404(7) . ?
O6S C24S 1.423(7) . ?
C21S C22S 1.375(9) . ?
C22S C23S 1.451(9) . ?
C23S C24S 1.491(8) . ?
O7S C25S 1.399(8) . ?
O7S C28S 1.432(12) . ?
C25S C26S 1.464(9) . ?
C26S C27S 1.360(13) . ?
C27S C28S 1.522(16) . ?
O8S C32S 1.274(10) . ?
O8S C29S 1.415(9) . ?
C29S C30S 1.457(10) . ?
C30S C31S 1.448(10) . ?
C31S C32S 1.403(11) . ?

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
Cnt1 Eu1 Cnt2 117.6 . . ?
Cnt1 Eu1 Cnt3 123.1 . . ?
Cnt2 Eu1 Cnt3 118.5 . . ?
Cnt4 Eu2 Cnt5 117.6 . . ?
Cnt4 Eu2 Cnt6 122.9 . . ?
Cnt5 Eu2 Cnt6 119.3 . . ?
Cnt7 Eu3 Cnt8 123.0 . . ?
Cnt7 Eu3 Cnt9 117.6 . . ?
Cnt8 Eu3 Cnt9 118.7 . . ?
Cnt10 Eu4 Cnt11 122.5 . . ?
Cnt10 Eu4 Cnt12 119.0 . . ?
Cnt11 Eu4 Cnt12 118.4 . . ?
C12 Eu1 C5 101.41(14) . . ?
C12 Eu1 C20 121.56(14) . . ?
C5 Eu1 C20 135.72(14) . . ?
C12 Eu1 C19 120.64(15) . . ?
C5 Eu1 C19 120.39(15) . . ?
C20 Eu1 C19 28.03(14) . . ?
C12 Eu1 C11 28.34(14) . . ?
C5 Eu1 C11 96.05(14) . . ?
C20 Eu1 C11 116.23(14) . . ?
C19 Eu1 C11 102.20(14) . . ?
C12 Eu1 C4 118.53(14) . . ?
C5 Eu1 C4 28.87(13) . . ?
C20 Eu1 C4 118.51(14) . . ?
C19 Eu1 C4 118.10(15) . . ?
C11 Eu1 C4 122.55(14) . . ?
C12 Eu1 C1 74.38(14) . . ?
C5 Eu1 C1 28.85(13) . . ?
C20 Eu1 C1 164.04(14) . . ?
C19 Eu1 C1 145.64(15) . . ?
C11 Eu1 C1 77.07(14) . . ?
C4 Eu1 C1 46.39(13) . . ?
C12 Eu1 C10 46.60(14) . . ?
C5 Eu1 C10 118.53(14) . . ?
C20 Eu1 C10 87.89(14) . . ?
C19 Eu1 C10 75.72(14) . . ?
C11 Eu1 C10 28.41(14) . . ?
C4 Eu1 C10 147.32(14) . . ?
C1 Eu1 C10 104.70(14) . . ?
C12 Eu1 C13 28.69(13) . . ?
C5 Eu1 C13 128.83(14) . . ?
C20 Eu1 C13 95.37(14) . . ?
C19 Eu1 C13 103.74(15) . . ?
C11 Eu1 C13 47.21(14) . . ?
C4 Eu1 C13 137.74(15) . . ?
C1 Eu1 C13 100.39(14) . . ?
C10 Eu1 C13 47.00(14) . . ?
C12 Eu1 C18 142.29(15) . . ?
C5 Eu1 C18 93.18(15) . . ?
C20 Eu1 C18 46.43(15) . . ?
C19 Eu1 C18 28.48(14) . . ?
C11 Eu1 C18 116.29(15) . . ?
C4 Eu1 C18 90.36(15) . . ?
C1 Eu1 C18 121.02(14) . . ?
C10 Eu1 C18 95.94(14) . . ?
C13 Eu1 C18 131.87(15) . . ?
C12 Eu1 C21 144.19(14) . . ?
C5 Eu1 C21 113.32(14) . . ?
C20 Eu1 C21 28.91(13) . . ?
C19 Eu1 C21 47.20(14) . . ?
C11 Eu1 C21 145.13(14) . . ?
C4 Eu1 C21 90.71(13) . . ?
C1 Eu1 C21 137.07(13) . . ?
C10 Eu1 C21 116.75(14) . . ?
C13 Eu1 C21 115.50(14) . . ?
C18 Eu1 C21 46.93(14) . . ?
C12 Eu1 C9 46.15(14) . . ?
C5 Eu1 C9 142.16(14) . . ?
C20 Eu1 C9 76.13(14) . . ?
C19 Eu1 C9 77.02(15) . . ?
C11 Eu1 C9 46.13(14) . . ?
C4 Eu1 C9 164.56(14) . . ?
C1 Eu1 C9 119.45(14) . . ?
C10 Eu1 C9 27.79(14) . . ?
C13 Eu1 C9 28.34(14) . . ?
C18 Eu1 C9 104.22(15) . . ?
C21 Eu1 C9 102.91(14) . . ?
C12 Eu1 C2 74.53(14) . . ?
C5 Eu1 C2 47.05(14) . . ?
C20 Eu1 C2 149.96(14) . . ?
C19 Eu1 C2 164.16(15) . . ?
C11 Eu1 C2 89.85(14) . . ?
C4 Eu1 C2 46.07(14) . . ?
C1 Eu1 C2 27.77(13) . . ?
C10 Eu1 C2 117.68(14) . . ?
C13 Eu1 C2 91.98(14) . . ?
C18 Eu1 C2 136.06(15) . . ?
C21 Eu1 C2 123.71(14) . . ?
C9 Eu1 C2 118.80(15) . . ?
C12 Eu1 C3 100.95(15) . . ?
C5 Eu1 C3 47.44(13) . . ?
C20 Eu1 C3 124.51(14) . . ?
C19 Eu1 C3 138.20(14) . . ?
C11 Eu1 C3 117.78(14) . . ?
C4 Eu1 C3 28.16(13) . . ?
C1 Eu1 C3 46.26(14) . . ?
C10 Eu1 C3 145.67(14) . . ?
C13 Eu1 C3 111.94(14) . . ?
C18 Eu1 C3 114.26(14) . . ?
C21 Eu1 C3 96.39(14) . . ?
C9 Eu1 C3 140.25(15) . . ?
C2 Eu1 C3 28.01(13) . . ?
C12 Eu1 C17 166.54(14) . . ?
C5 Eu1 C17 89.90(14) . . ?
C20 Eu1 C17 46.15(14) . . ?
C19 Eu1 C17 46.18(14) . . ?
C11 Eu1 C17 144.06(15) . . ?
C4 Eu1 C17 74.80(14) . . ?
C1 Eu1 C17 117.91(14) . . ?
C10 Eu1 C17 121.26(14) . . ?
C13 Eu1 C17 141.22(14) . . ?
C18 Eu1 C17 27.80(13) . . ?
C21 Eu1 C17 28.25(13) . . ?
C9 Eu1 C17 120.59(15) . . ?
C2 Eu1 C17 118.86(14) . . ?
C3 Eu1 C17 92.06(14) . . ?
C5 Si1 C7 109.4(2) . . ?
C5 Si1 C8 109.8(2) . . ?
C7 Si1 C8 110.0(2) . . ?
C5 Si1 C6 111.7(2) . . ?
C7 Si1 C6 106.3(2) . . ?
C8 Si1 C6 109.6(2) . . ?
C13 Si2 C15 110.1(3) . . ?
C13 Si2 C14 111.1(3) . . ?
C15 Si2 C14 108.2(3) . . ?
C13 Si2 C16 109.5(3) . . ?
C15 Si2 C16 111.0(4) . . ?
C14 Si2 C16 106.8(3) . . ?
C21 Si3 C22 109.5(2) . . ?
C21 Si3 C23 113.0(2) . . ?
C22 Si3 C23 105.7(2) . . ?
C21 Si3 C24 108.5(2) . . ?
C22 Si3 C24 110.1(2) . . ?
C23 Si3 C24 110.0(3) . . ?
C4 C5 C1 105.0(4) . . ?
C4 C5 Si1 128.1(4) . . ?
C1 C5 Si1 126.9(4) . . ?
C4 C5 Eu1 76.3(3) . . ?
C1 C5 Eu1 76.5(3) . . ?
Si1 C5 Eu1 110.7(2) . . ?
C2 C1 C5 109.7(4) . . ?
C2 C1 Eu1 77.8(3) . . ?
C5 C1 Eu1 74.6(3) . . ?
C1 C2 C3 108.6(4) . . ?
C1 C2 Eu1 74.4(3) . . ?
C3 C2 Eu1 76.0(3) . . ?
C4 C3 C2 106.8(4) . . ?
C4 C3 Eu1 74.0(3) . . ?
C2 C3 Eu1 76.0(3) . . ?
C3 C4 C5 110.0(4) . . ?
C3 C4 Eu1 77.8(3) . . ?
C5 C4 Eu1 74.9(3) . . ?
C9 C13 C12 105.1(4) . . ?
C9 C13 Si2 128.8(4) . . ?
C12 C13 Si2 126.1(4) . . ?
C9 C13 Eu1 76.5(3) . . ?
C12 C13 Eu1 73.9(3) . . ?
Si2 C13 Eu1 113.7(2) . . ?
C10 C9 C13 110.1(5) . . ?
C10 C9 Eu1 75.3(3) . . ?
C13 C9 Eu1 75.2(3) . . ?
C9 C10 C11 107.3(5) . . ?
C9 C10 Eu1 76.9(3) . . ?
C11 C10 Eu1 74.3(3) . . ?
C12 C11 C10 108.1(5) . . ?
C12 C11 Eu1 75.6(3) . . ?
C10 C11 Eu1 77.3(3) . . ?
C11 C12 C13 109.5(5) . . ?
C11 C12 Eu1 76.0(3) . . ?
C13 C12 Eu1 77.4(3) . . ?
C17 C21 C20 104.8(4) . . ?
C17 C21 Si3 127.0(4) . . ?
C20 C21 Si3 127.3(4) . . ?
C17 C21 Eu1 76.6(3) . . ?
C20 C21 Eu1 73.7(3) . . ?
Si3 C21 Eu1 123.1(2) . . ?
C18 C17 C21 110.0(5) . . ?
C18 C17 Eu1 75.3(3) . . ?
C21 C17 Eu1 75.1(3) . . ?
C17 C18 C19 107.2(5) . . ?
C17 C18 Eu1 76.9(3) . . ?
C19 C18 Eu1 74.0(3) . . ?
C20 C19 C18 108.3(4) . . ?
C20 C19 Eu1 75.9(3) . . ?
C18 C19 Eu1 77.5(3) . . ?
C19 C20 C21 109.7(5) . . ?
C19 C20 Eu1 76.1(3) . . ?
C21 C20 Eu1 77.4(3) . . ?
C25 Eu2 C34 138.08(15) . . ?
C25 Eu2 C26 28.39(14) . . ?
C34 Eu2 C26 151.66(16) . . ?
C25 Eu2 C35 115.84(14) . . ?
C34 Eu2 C35 28.80(13) . . ?
C26 Eu2 C35 122.89(15) . . ?
C25 Eu2 C44 119.26(14) . . ?
C34 Eu2 C44 94.19(14) . . ?
C26 Eu2 C44 113.75(15) . . ?
C35 Eu2 C44 122.23(14) . . ?
C25 Eu2 C33 162.37(14) . . ?
C34 Eu2 C33 28.23(13) . . ?
C26 Eu2 C33 150.69(15) . . ?
C35 Eu2 C33 46.77(14) . . ?
C44 Eu2 C33 78.15(14) . . ?
C25 Eu2 C43 119.22(15) . . ?
C34 Eu2 C43 78.42(14) . . ?
C26 Eu2 C43 128.89(16) . . ?
C35 Eu2 C43 106.70(14) . . ?
C44 Eu2 C43 28.12(13) . . ?
C33 Eu2 C43 74.40(14) . . ?
C25 Eu2 C36 117.83(14) . . ?
C34 Eu2 C36 46.60(14) . . ?
C26 Eu2 C36 109.89(16) . . ?
C35 Eu2 C36 28.14(14) . . ?
C44 Eu2 C36 121.49(14) . . ?
C33 Eu2 C36 46.27(14) . . ?
C43 Eu2 C36 120.15(14) . . ?
C25 Eu2 C29 29.03(14) . . ?
C34 Eu2 C29 110.43(14) . . ?
C26 Eu2 C29 47.43(14) . . ?
C35 Eu2 C29 86.82(14) . . ?
C44 Eu2 C29 145.61(15) . . ?
C33 Eu2 C29 133.53(14) . . ?
C43 Eu2 C29 133.31(15) . . ?
C36 Eu2 C29 92.86(14) . . ?
C25 Eu2 C37 141.42(14) . . ?
C34 Eu2 C37 47.17(14) . . ?
C26 Eu2 C37 122.31(15) . . ?
C35 Eu2 C37 47.29(14) . . ?
C44 Eu2 C37 93.68(14) . . ?
C33 Eu2 C37 28.42(13) . . ?
C43 Eu2 C37 99.33(14) . . ?
C36 Eu2 C37 28.58(13) . . ?
C29 Eu2 C37 120.62(14) . . ?
C25 Eu2 C42 91.90(15) . . ?
C34 Eu2 C42 94.56(14) . . ?
C26 Eu2 C42 107.88(16) . . ?
C35 Eu2 C42 117.81(14) . . ?
C44 Eu2 C42 46.49(15) . . ?
C33 Eu2 C42 99.56(14) . . ?
C43 Eu2 C42 28.18(14) . . ?
C36 Eu2 C42 141.08(14) . . ?
C29 Eu2 C42 105.96(15) . . ?
C37 Eu2 C42 126.54(14) . . ?
C25 Eu2 C27 46.58(15) . . ?
C34 Eu2 C27 125.44(15) . . ?
C26 Eu2 C27 28.37(15) . . ?
C35 Eu2 C27 97.33(15) . . ?
C44 Eu2 C27 133.20(15) . . ?
C33 Eu2 C27 124.52(15) . . ?
C43 Eu2 C27 155.97(15) . . ?
C36 Eu2 C27 81.53(15) . . ?
C29 Eu2 C27 46.94(14) . . ?
C37 Eu2 C27 96.69(15) . . ?
C42 Eu2 C27 135.79(15) . . ?
C25 Eu2 C45 91.49(14) . . ?
C34 Eu2 C45 122.27(14) . . ?
C26 Eu2 C45 86.03(15) . . ?
C35 Eu2 C45 150.78(14) . . ?
C44 Eu2 C45 28.65(13) . . ?
C33 Eu2 C45 106.12(14) . . ?
C43 Eu2 C45 46.88(14) . . ?
C36 Eu2 C45 144.49(14) . . ?
C29 Eu2 C45 119.75(14) . . ?
C37 Eu2 C45 116.14(13) . . ?
C42 Eu2 C45 46.95(14) . . ?
C27 Eu2 C45 109.62(15) . . ?
C25 Eu2 C41 75.81(14) . . ?
C34 Eu2 C41 121.82(14) . . ?
C26 Eu2 C41 83.38(15) . . ?
C35 Eu2 C41 145.70(14) . . ?
C44 Eu2 C41 46.23(14) . . ?
C33 Eu2 C41 119.83(14) . . ?
C43 Eu2 C41 46.08(14) . . ?
C36 Eu2 C41 166.09(14) . . ?
C29 Eu2 C41 99.48(14) . . ?
C37 Eu2 C41 139.90(14) . . ?
C42 Eu2 C41 28.06(13) . . ?
C27 Eu2 C41 111.64(15) . . ?
C45 Eu2 C41 28.30(13) . . ?
C25 Eu2 C28 46.48(15) . . ?
C34 Eu2 C28 105.47(15) . . ?
C26 Eu2 C28 46.30(15) . . ?
C35 Eu2 C28 76.90(14) . . ?
C44 Eu2 C28 159.73(14) . . ?
C33 Eu2 C28 117.51(14) . . ?
C43 Eu2 C28 161.70(15) . . ?
C36 Eu2 C28 71.48(14) . . ?
C29 Eu2 C28 28.43(14) . . ?
C37 Eu2 C28 96.06(14) . . ?
C42 Eu2 C28 134.19(15) . . ?
C27 Eu2 C28 27.75(14) . . ?
C45 Eu2 C28 132.25(14) . . ?
C41 Eu2 C28 122.26(14) . . ?
C29 Si4 C31 111.2(2) . . ?
C29 Si4 C30 110.4(2) . . ?
C31 Si4 C30 107.3(3) . . ?
C29 Si4 C32 110.7(3) . . ?
C31 Si4 C32 108.3(3) . . ?
C30 Si4 C32 108.7(2) . . ?
C37 Si5 C38 109.7(2) . . ?
C37 Si5 C39 111.2(2) . . ?
C38 Si5 C39 110.8(3) . . ?
C37 Si5 C40 110.2(2) . . ?
C38 Si5 C40 108.5(3) . . ?
C39 Si5 C40 106.4(3) . . ?
C45 Si6 C47 110.1(2) . . ?
C45 Si6 C46 110.9(2) . . ?
C47 Si6 C46 109.9(3) . . ?
C45 Si6 C48 111.1(2) . . ?
C47 Si6 C48 107.6(3) . . ?
C46 Si6 C48 107.1(3) . . ?
C28 C29 C25 105.3(4) . . ?
C28 C29 Si4 126.7(4) . . ?
C25 C29 Si4 127.8(4) . . ?
C28 C29 Eu2 77.3(3) . . ?
C25 C29 Eu2 73.8(3) . . ?
Si4 C29 Eu2 110.6(2) . . ?
C26 C25 C29 109.2(5) . . ?
C26 C25 Eu2 76.4(3) . . ?
C29 C25 Eu2 77.2(3) . . ?
C25 C26 C27 108.0(5) . . ?
C25 C26 Eu2 75.2(3) . . ?
C27 C26 Eu2 77.7(3) . . ?
C28 C27 C26 108.1(5) . . ?
C28 C27 Eu2 77.0(3) . . ?
C26 C27 Eu2 74.0(3) . . ?
C27 C28 C29 109.4(5) . . ?
C27 C28 Eu2 75.2(3) . . ?
C29 C28 Eu2 74.2(3) . . ?
C33 C37 C36 105.5(4) . . ?
C33 C37 Si5 128.6(4) . . ?
C36 C37 Si5 125.6(4) . . ?
C33 C37 Eu2 75.0(3) . . ?
C36 C37 Eu2 75.3(3) . . ?
Si5 C37 Eu2 119.7(2) . . ?
C34 C33 C37 109.8(4) . . ?
C34 C33 Eu2 75.1(3) . . ?
C37 C33 Eu2 76.6(3) . . ?
C33 C34 C35 107.8(4) . . ?
C33 C34 Eu2 76.7(3) . . ?
C35 C34 Eu2 75.9(3) . . ?
C36 C35 C34 107.3(4) . . ?
C36 C35 Eu2 76.8(3) . . ?
C34 C35 Eu2 75.3(3) . . ?
C35 C36 C37 109.7(4) . . ?
C35 C36 Eu2 75.0(3) . . ?
C37 C36 Eu2 76.1(3) . . ?
C41 C45 C44 105.3(4) . . ?
C41 C45 Si6 127.0(4) . . ?
C44 C45 Si6 127.5(4) . . ?
C41 C45 Eu2 76.0(3) . . ?
C44 C45 Eu2 73.9(3) . . ?
Si6 C45 Eu2 119.5(2) . . ?
C42 C41 C45 109.5(5) . . ?
C42 C41 Eu2 75.2(3) . . ?
C45 C41 Eu2 75.7(3) . . ?
C43 C42 C41 107.4(5) . . ?
C43 C42 Eu2 75.3(3) . . ?
C41 C42 Eu2 76.8(3) . . ?
C44 C43 C42 108.5(5) . . ?
C44 C43 Eu2 75.4(3) . . ?
C42 C43 Eu2 76.5(3) . . ?
C43 C44 C45 109.3(5) . . ?
C43 C44 Eu2 76.5(3) . . ?
C45 C44 Eu2 77.5(3) . . ?
C67 Eu3 C60 109.57(16) . . ?
C67 Eu3 C68 28.55(15) . . ?
C60 Eu3 C68 122.65(15) . . ?
C67 Eu3 C53 101.78(15) . . ?
C60 Eu3 C53 134.03(15) . . ?
C68 Eu3 C53 100.87(15) . . ?
C67 Eu3 C59 96.78(16) . . ?
C60 Eu3 C59 28.31(14) . . ?
C68 Eu3 C59 120.70(15) . . ?
C53 Eu3 C59 117.37(15) . . ?
C67 Eu3 C52 82.13(16) . . ?
C60 Eu3 C52 162.71(14) . . ?
C68 Eu3 C52 73.67(15) . . ?
C53 Eu3 C52 28.68(13) . . ?
C59 Eu3 C52 141.17(15) . . ?
C67 Eu3 C61 138.32(16) . . ?
C60 Eu3 C61 28.76(13) . . ?
C68 Eu3 C61 145.80(14) . . ?
C53 Eu3 C61 112.90(14) . . ?
C59 Eu3 C61 47.22(14) . . ?
C52 Eu3 C61 138.15(14) . . ?
C67 Eu3 C50 121.27(16) . . ?
C60 Eu3 C50 127.76(14) . . ?
C68 Eu3 C50 99.47(15) . . ?
C53 Eu3 C50 47.13(14) . . ?
C59 Eu3 C50 139.82(15) . . ?
C52 Eu3 C50 46.19(14) . . ?
C61 Eu3 C50 99.56(14) . . ?
C67 Eu3 C49 127.97(16) . . ?
C60 Eu3 C49 119.16(14) . . ?
C68 Eu3 C49 117.53(15) . . ?
C53 Eu3 C49 28.68(13) . . ?
C59 Eu3 C49 117.44(15) . . ?
C52 Eu3 C49 46.43(13) . . ?
C61 Eu3 C49 91.79(13) . . ?
C50 Eu3 C49 28.24(14) . . ?
C67 Eu3 C66 28.58(16) . . ?
C60 Eu3 C66 81.51(16) . . ?
C68 Eu3 C66 46.56(16) . . ?
C53 Eu3 C66 127.71(15) . . ?
C59 Eu3 C66 74.15(16) . . ?
C52 Eu3 C66 110.70(15) . . ?
C61 Eu3 C66 110.10(15) . . ?
C50 Eu3 C66 146.03(16) . . ?
C49 Eu3 C66 155.81(15) . . ?
C67 Eu3 C51 93.34(16) . . ?
C60 Eu3 C51 153.96(14) . . ?
C68 Eu3 C51 73.15(15) . . ?
C53 Eu3 C51 47.02(14) . . ?
C59 Eu3 C51 163.22(15) . . ?
C52 Eu3 C51 28.01(13) . . ?
C61 Eu3 C51 127.10(14) . . ?
C50 Eu3 C51 27.94(13) . . ?
C49 Eu3 C51 46.28(14) . . ?
C66 Eu3 C51 119.15(16) . . ?
C67 Eu3 C58 113.27(16) . . ?
C60 Eu3 C58 46.47(15) . . ?
C68 Eu3 C58 141.52(15) . . ?
C53 Eu3 C58 90.64(15) . . ?
C59 Eu3 C58 28.35(15) . . ?
C52 Eu3 C58 117.74(15) . . ?
C61 Eu3 C58 46.84(14) . . ?
C50 Eu3 C58 114.70(15) . . ?
C49 Eu3 C58 89.56(15) . . ?
C66 Eu3 C58 97.90(16) . . ?
C51 Eu3 C58 134.87(15) . . ?
C67 Eu3 C69 47.35(15) . . ?
C60 Eu3 C69 100.86(15) . . ?
C68 Eu3 C69 28.50(14) . . ?
C53 Eu3 C69 125.09(14) . . ?
C59 Eu3 C69 111.31(15) . . ?
C52 Eu3 C69 96.43(14) . . ?
C61 Eu3 C69 118.36(14) . . ?
C50 Eu3 C69 104.47(15) . . ?
C49 Eu3 C69 130.89(15) . . ?
C66 Eu3 C69 46.83(15) . . ?
C51 Eu3 C69 85.37(14) . . ?
C58 Eu3 C69 139.50(15) . . ?
C67 Eu3 C57 140.78(16) . . ?
C60 Eu3 C57 46.30(14) . . ?
C68 Eu3 C57 167.03(15) . . ?
C53 Eu3 C57 88.46(14) . . ?
C59 Eu3 C57 46.37(14) . . ?
C52 Eu3 C57 116.72(14) . . ?
C61 Eu3 C57 28.27(13) . . ?
C50 Eu3 C57 93.48(14) . . ?
C49 Eu3 C57 74.75(14) . . ?
C66 Eu3 C57 120.48(16) . . ?
C51 Eu3 C57 119.73(14) . . ?
C58 Eu3 C57 27.95(13) . . ?
C69 Eu3 C57 145.74(14) . . ?
C67 Eu3 C65 46.30(16) . . ?
C60 Eu3 C65 76.91(16) . . ?
C68 Eu3 C65 45.98(16) . . ?
C53 Eu3 C65 145.98(15) . . ?
C59 Eu3 C65 83.17(16) . . ?
C52 Eu3 C65 119.65(15) . . ?
C61 Eu3 C65 100.96(15) . . ?
C50 Eu3 C65 131.69(15) . . ?
C49 Eu3 C65 159.08(15) . . ?
C66 Eu3 C65 27.67(15) . . ?
C51 Eu3 C65 113.40(15) . . ?
C58 Eu3 C65 111.27(16) . . ?
C69 Eu3 C65 28.23(14) . . ?
C57 Eu3 C65 123.11(15) . . ?
C53 Si7 C54 110.3(2) . . ?
C53 Si7 C56 111.8(2) . . ?
C54 Si7 C56 108.3(3) . . ?
C53 Si7 C55 109.0(2) . . ?
C54 Si7 C55 110.3(3) . . ?
C56 Si7 C55 107.0(3) . . ?
C61 Si8 C62 113.0(2) . . ?
C61 Si8 C63 109.0(2) . . ?
C62 Si8 C63 109.5(3) . . ?
C61 Si8 C64 109.2(2) . . ?
C62 Si8 C64 106.0(3) . . ?
C63 Si8 C64 110.1(3) . . ?
C69 Si9 C71 110.8(3) . . ?
C69 Si9 C70 112.6(3) . . ?
C71 Si9 C70 106.8(3) . . ?
C69 Si9 C72 109.4(3) . . ?
C71 Si9 C72 109.4(4) . . ?
C70 Si9 C72 107.7(3) . . ?
C52 C53 C49 105.8(4) . . ?
C52 C53 Si7 126.1(4) . . ?
C49 C53 Si7 128.0(4) . . ?
C52 C53 Eu3 76.0(3) . . ?
C49 C53 Eu3 76.6(3) . . ?
Si7 C53 Eu3 114.2(2) . . ?
C50 C49 C53 108.4(4) . . ?
C50 C49 Eu3 75.7(3) . . ?
C53 C49 Eu3 74.8(3) . . ?
C51 C50 C49 108.4(4) . . ?
C51 C50 Eu3 76.5(3) . . ?
C49 C50 Eu3 76.0(3) . . ?
C50 C51 C52 108.0(4) . . ?
C50 C51 Eu3 75.5(3) . . ?
C52 C51 Eu3 75.1(3) . . ?
C51 C52 C53 109.3(4) . . ?
C51 C52 Eu3 76.9(3) . . ?
C53 C52 Eu3 75.3(3) . . ?
C57 C61 C60 106.0(4) . . ?
C57 C61 Si8 126.2(4) . . ?
C60 C61 Si8 127.2(4) . . ?
C57 C61 Eu3 77.3(3) . . ?
C60 C61 Eu3 74.2(3) . . ?
Si8 C61 Eu3 121.4(2) . . ?
C58 C57 C61 109.1(5) . . ?
C58 C57 Eu3 75.5(3) . . ?
C61 C57 Eu3 74.4(3) . . ?
C57 C58 C59 107.8(5) . . ?
C57 C58 Eu3 76.5(3) . . ?
C59 C58 Eu3 74.4(3) . . ?
C60 C59 C58 107.6(5) . . ?
C60 C59 Eu3 74.8(3) . . ?
C58 C59 Eu3 77.2(3) . . ?
C59 C60 C61 109.5(5) . . ?
C59 C60 Eu3 76.9(3) . . ?
C61 C60 Eu3 77.1(3) . . ?
C68 C69 C65 105.1(5) . . ?
C68 C69 Si9 128.1(4) . . ?
C65 C69 Si9 126.7(4) . . ?
C68 C69 Eu3 73.3(3) . . ?
C65 C69 Eu3 76.6(3) . . ?
Si9 C69 Eu3 117.5(2) . . ?
C66 C65 C69 110.0(5) . . ?
C66 C65 Eu3 74.9(3) . . ?
C69 C65 Eu3 75.2(3) . . ?
C65 C66 C67 107.5(5) . . ?
C65 C66 Eu3 77.5(3) . . ?
C67 C66 Eu3 73.1(3) . . ?
C68 C67 C66 107.6(5) . . ?
C68 C67 Eu3 76.5(3) . . ?
C66 C67 Eu3 78.4(3) . . ?
C67 C68 C69 109.8(5) . . ?
C67 C68 Eu3 74.9(3) . . ?
C69 C68 Eu3 78.2(3) . . ?
C76 Eu4 C75 28.50(14) . . ?
C76 Eu4 C89 164.73(15) . . ?
C75 Eu4 C89 148.88(16) . . ?
C76 Eu4 C93 141.26(15) . . ?
C75 Eu4 C93 120.45(15) . . ?
C89 Eu4 C93 28.63(14) . . ?
C76 Eu4 C90 141.24(15) . . ?
C75 Eu4 C90 152.88(15) . . ?
C89 Eu4 C90 28.42(14) . . ?
C93 Eu4 C90 47.44(15) . . ?
C76 Eu4 C77 28.54(14) . . ?
C75 Eu4 C77 47.23(14) . . ?
C89 Eu4 C77 136.84(14) . . ?
C93 Eu4 C77 122.63(14) . . ?
C90 Eu4 C77 113.74(14) . . ?
C76 Eu4 C92 118.96(15) . . ?
C75 Eu4 C92 109.62(15) . . ?
C89 Eu4 C92 46.50(14) . . ?
C93 Eu4 C92 28.75(14) . . ?
C90 Eu4 C92 46.66(14) . . ?
C77 Eu4 C92 95.12(14) . . ?
C76 Eu4 C91 118.73(14) . . ?
C75 Eu4 C91 124.34(15) . . ?
C89 Eu4 C91 46.71(15) . . ?
C93 Eu4 C91 47.33(15) . . ?
C90 Eu4 C91 28.55(14) . . ?
C77 Eu4 C91 90.25(14) . . ?
C92 Eu4 C91 28.13(14) . . ?
C76 Eu4 C84 116.52(15) . . ?
C75 Eu4 C84 111.00(15) . . ?
C89 Eu4 C84 78.75(14) . . ?
C93 Eu4 C84 94.17(14) . . ?
C90 Eu4 C84 95.11(14) . . ?
C77 Eu4 C84 142.68(14) . . ?
C92 Eu4 C84 122.18(14) . . ?
C91 Eu4 C84 122.85(14) . . ?
C76 Eu4 C83 120.65(15) . . ?
C75 Eu4 C83 129.45(15) . . ?
C89 Eu4 C83 72.70(15) . . ?
C93 Eu4 C83 97.66(15) . . ?
C90 Eu4 C83 77.47(15) . . ?
C77 Eu4 C83 134.86(15) . . ?
C92 Eu4 C83 118.76(14) . . ?
C91 Eu4 C83 105.66(14) . . ?
C84 Eu4 C83 28.05(13) . . ?
C76 Eu4 C82 94.39(15) . . ?
C75 Eu4 C82 111.13(15) . . ?
C89 Eu4 C82 97.00(14) . . ?
C93 Eu4 C82 124.34(14) . . ?
C90 Eu4 C82 91.99(14) . . ?
C77 Eu4 C82 106.88(15) . . ?
C92 Eu4 C82 138.55(14) . . ?
C91 Eu4 C82 115.39(14) . . ?
C84 Eu4 C82 46.29(14) . . ?
C83 Eu4 C82 28.19(14) . . ?
C76 Eu4 C81 75.64(15) . . ?
C75 Eu4 C81 85.21(15) . . ?
C89 Eu4 C81 118.55(14) . . ?
C93 Eu4 C81 139.81(14) . . ?
C90 Eu4 C81 119.67(14) . . ?
C77 Eu4 C81 97.56(14) . . ?
C92 Eu4 C81 164.82(14) . . ?
C91 Eu4 C81 143.15(14) . . ?
C84 Eu4 C81 45.90(14) . . ?
C83 Eu4 C81 46.07(14) . . ?
C82 Eu4 C81 28.11(13) . . ?
C76 Eu4 C74 46.56(15) . . ?
C75 Eu4 C74 28.22(15) . . ?
C89 Eu4 C74 123.97(15) . . ?
C93 Eu4 C74 95.75(15) . . ?
C90 Eu4 C74 125.88(15) . . ?
C77 Eu4 C74 47.04(14) . . ?
C92 Eu4 C74 81.42(15) . . ?
C91 Eu4 C74 98.20(15) . . ?
C84 Eu4 C74 130.93(14) . . ?
C83 Eu4 C74 155.85(15) . . ?
C82 Eu4 C74 138.75(15) . . ?
C81 Eu4 C74 113.43(15) . . ?
C76 Eu4 C85 88.24(14) . . ?
C75 Eu4 C85 84.41(15) . . ?
C89 Eu4 C85 106.98(14) . . ?
C93 Eu4 C85 117.70(14) . . ?
C90 Eu4 C85 122.54(14) . . ?
C77 Eu4 C85 115.66(14) . . ?
C92 Eu4 C85 146.29(14) . . ?
C91 Eu4 C85 150.95(14) . . ?
C84 Eu4 C85 28.53(13) . . ?
C83 Eu4 C85 46.90(14) . . ?
C82 Eu4 C85 46.88(14) . . ?
C81 Eu4 C85 28.07(13) . . ?
C74 Eu4 C85 108.96(14) . . ?
C76 Eu4 C73 46.24(15) . . ?
C75 Eu4 C73 46.09(15) . . ?
C89 Eu4 C73 119.12(14) . . ?
C93 Eu4 C73 96.97(14) . . ?
C90 Eu4 C73 107.31(15) . . ?
C77 Eu4 C73 28.62(14) . . ?
C92 Eu4 C73 72.75(14) . . ?
C91 Eu4 C73 78.97(14) . . ?
C84 Eu4 C73 156.92(14) . . ?
C83 Eu4 C73 163.46(14) . . ?
C82 Eu4 C73 135.45(14) . . ?
C81 Eu4 C73 121.83(14) . . ?
C74 Eu4 C73 27.73(14) . . ?
C85 Eu4 C73 130.07(14) . . ?
C77 Si10 C80 110.0(2) . . ?
C77 Si10 C79 110.2(2) . . ?
C80 Si10 C79 109.7(3) . . ?
C77 Si10 C78 110.1(2) . . ?
C80 Si10 C78 108.5(3) . . ?
C79 Si10 C78 108.3(2) . . ?
C85 Si11 C86 110.6(2) . . ?
C85 Si11 C88 111.6(2) . . ?
C86 Si11 C88 106.0(3) . . ?
C85 Si11 C87 110.2(2) . . ?
C86 Si11 C87 110.8(3) . . ?
C88 Si11 C87 107.5(3) . . ?
C93 Si12 C96 109.9(3) . . ?
C93 Si12 C95 110.5(3) . . ?
C96 Si12 C95 108.5(3) . . ?
C93 Si12 C94 110.9(2) . . ?
C96 Si12 C94 111.1(3) . . ?
C95 Si12 C94 105.9(3) . . ?
C76 C77 C73 105.6(4) . . ?
C76 C77 Si10 128.1(4) . . ?
C73 C77 Si10 126.2(4) . . ?
C76 C77 Eu4 74.8(3) . . ?
C73 C77 Eu4 77.2(3) . . ?
Si10 C77 Eu4 110.9(2) . . ?
C74 C73 C77 109.3(5) . . ?
C74 C73 Eu4 75.5(3) . . ?
C77 C73 Eu4 74.2(3) . . ?
C73 C74 C75 107.9(5) . . ?
C73 C74 Eu4 76.8(3) . . ?
C75 C74 Eu4 74.4(3) . . ?
C74 C75 C76 107.9(5) . . ?
C74 C75 Eu4 77.4(3) . . ?
C76 C75 Eu4 75.4(3) . . ?
C75 C76 C77 109.2(5) . . ?
C75 C76 Eu4 76.1(3) . . ?
C77 C76 Eu4 76.6(3) . . ?
C81 C85 C84 105.3(4) . . ?
C81 C85 Si11 127.7(4) . . ?
C84 C85 Si11 126.5(4) . . ?
C81 C85 Eu4 75.5(3) . . ?
C84 C85 Eu4 74.9(3) . . ?
Si11 C85 Eu4 121.0(2) . . ?
C82 C81 C85 110.2(5) . . ?
C82 C81 Eu4 75.7(3) . . ?
C85 C81 Eu4 76.5(3) . . ?
C81 C82 C83 107.2(5) . . ?
C81 C82 Eu4 76.2(3) . . ?
C83 C82 Eu4 75.8(3) . . ?
C84 C83 C82 108.0(5) . . ?
C84 C83 Eu4 76.0(3) . . ?
C82 C83 Eu4 76.0(3) . . ?
C83 C84 C85 109.3(5) . . ?
C83 C84 Eu4 76.0(3) . . ?
C85 C84 Eu4 76.6(3) . . ?
C89 C93 C92 105.7(5) . . ?
C89 C93 Si12 127.7(4) . . ?
C92 C93 Si12 126.4(4) . . ?
C89 C93 Eu4 75.5(3) . . ?
C92 C93 Eu4 76.1(3) . . ?
Si12 C93 Eu4 117.8(2) . . ?
C90 C89 C93 109.6(5) . . ?
C90 C89 Eu4 76.1(3) . . ?
C93 C89 Eu4 75.8(3) . . ?
C89 C90 C91 107.4(5) . . ?
C89 C90 Eu4 75.5(3) . . ?
C91 C90 Eu4 76.2(3) . . ?
C92 C91 C90 107.8(5) . . ?
C92 C91 Eu4 75.8(3) . . ?
C90 C91 Eu4 75.3(3) . . ?
C91 C92 C93 109.5(4) . . ?
C91 C92 Eu4 76.1(3) . . ?
C93 C92 Eu4 75.2(3) . . ?
O7 Eu5 O4 147.30(11) . . ?
O7 Eu5 O3 149.38(11) . . ?
O4 Eu5 O3 63.32(10) . . ?
O7 Eu5 O1 89.95(11) . . ?
O4 Eu5 O1 101.90(10) . . ?
O3 Eu5 O1 79.17(10) . . ?
O7 Eu5 O5 82.80(11) . . ?
O4 Eu5 O5 114.93(11) . . ?
O3 Eu5 O5 78.79(10) . . ?
O1 Eu5 O5 121.24(10) . . ?
O7 Eu5 O2 82.49(11) . . ?
O4 Eu5 O2 78.29(10) . . ?
O3 Eu5 O2 114.32(10) . . ?
O1 Eu5 O2 58.39(10) . . ?
O5 Eu5 O2 165.28(11) . . ?
O7 Eu5 O6 86.03(11) . . ?
O4 Eu5 O6 81.42(10) . . ?
O3 Eu5 O6 104.49(10) . . ?
O1 Eu5 O6 175.97(10) . . ?
O5 Eu5 O6 58.55(10) . . ?
O2 Eu5 O6 120.63(10) . . ?
O7 Eu5 N1 88.08(12) . . ?
O4 Eu5 N1 124.39(11) . . ?
O3 Eu5 N1 61.54(11) . . ?
O1 Eu5 N1 61.39(11) . . ?
O5 Eu5 N1 60.14(10) . . ?
O2 Eu5 N1 118.89(11) . . ?
O6 Eu5 N1 118.67(10) . . ?
O7 Eu5 N2 86.14(12) . . ?
O4 Eu5 N2 61.34(11) . . ?
O3 Eu5 N2 124.25(11) . . ?
O1 Eu5 N2 118.09(11) . . ?
O5 Eu5 N2 119.42(10) . . ?
O2 Eu5 N2 59.85(10) . . ?
O6 Eu5 N2 61.38(10) . . ?
N1 Eu5 N2 174.20(12) . . ?
C118 O7 C115 107.9(4) . . ?
C118 O7 Eu5 129.4(3) . . ?
C115 O7 Eu5 122.1(3) . . ?
C98 O1 C99 113.4(4) . . ?
C98 O1 Eu5 123.2(3) . . ?
C99 O1 Eu5 113.5(3) . . ?
C100 O2 C101 110.5(4) . . ?
C100 O2 Eu5 124.1(3) . . ?
C101 O2 Eu5 125.4(3) . . ?
C104 O3 C105 111.5(4) . . ?
C104 O3 Eu5 115.5(3) . . ?
C105 O3 Eu5 115.3(3) . . ?
C107 O4 C106 112.3(4) . . ?
C107 O4 Eu5 115.2(3) . . ?
C106 O4 Eu5 115.8(3) . . ?
C111 O5 C110 110.6(4) . . ?
C111 O5 Eu5 123.8(3) . . ?
C110 O5 Eu5 125.5(3) . . ?
C112 O6 C113 111.4(4) . . ?
C112 O6 Eu5 112.9(3) . . ?
C113 O6 Eu5 120.9(3) . . ?
C97 N1 C103 111.0(4) . . ?
C97 N1 C109 108.2(4) . . ?
C103 N1 C109 111.7(4) . . ?
C97 N1 Eu5 108.4(3) . . ?
C103 N1 Eu5 112.8(3) . . ?
C109 N1 Eu5 104.4(3) . . ?
C102 N2 C108 111.6(4) . . ?
C102 N2 C114 108.3(4) . . ?
C108 N2 C114 109.4(4) . . ?
C102 N2 Eu5 104.8(3) . . ?
C108 N2 Eu5 112.7(3) . . ?
C114 N2 Eu5 109.9(3) . . ?
N1 C97 C98 111.8(4) . . ?
O1 C98 C97 107.3(4) . . ?
O1 C99 C100 107.3(4) . . ?
O2 C100 C99 107.5(4) . . ?
O2 C101 C102 108.5(4) . . ?
N2 C102 C101 112.4(4) . . ?
N1 C103 C104 114.4(4) . . ?
O3 C104 C103 108.0(4) . . ?
O3 C105 C106 107.1(4) . . ?
O4 C106 C105 107.9(4) . . ?
O4 C107 C108 108.2(4) . . ?
N2 C108 C107 113.6(4) . . ?
N1 C109 C110 113.1(4) . . ?
O5 C110 C109 107.5(4) . . ?
O5 C111 C112 107.7(4) . . ?
O6 C112 C111 106.8(4) . . ?
O6 C113 C114 107.4(4) . . ?
N2 C114 C113 111.0(4) . . ?
O7 C115 C116 107.6(5) . . ?
C115 C116 C117 104.9(5) . . ?
C118 C117 C116 100.6(5) . . ?
O7 C118 C117 104.8(4) . . ?
O14 Eu6 O10 147.94(11) . . ?
O14 Eu6 O11 149.06(11) . . ?
O10 Eu6 O11 62.97(10) . . ?
O14 Eu6 O8 87.02(11) . . ?
O10 Eu6 O8 80.56(11) . . ?
O11 Eu6 O8 102.54(10) . . ?
O14 Eu6 O12 83.38(11) . . ?
O10 Eu6 O12 78.18(11) . . ?
O11 Eu6 O12 114.63(10) . . ?
O8 Eu6 O12 121.20(10) . . ?
O14 Eu6 O9 81.03(10) . . ?
O10 Eu6 O9 115.74(10) . . ?
O11 Eu6 O9 79.43(10) . . ?
O8 Eu6 O9 58.23(10) . . ?
O12 Eu6 O9 164.40(10) . . ?
O14 Eu6 O13 88.93(11) . . ?
O10 Eu6 O13 103.10(12) . . ?
O11 Eu6 O13 80.85(10) . . ?
O8 Eu6 O13 175.94(11) . . ?
O12 Eu6 O13 58.49(10) . . ?
O9 Eu6 O13 120.80(10) . . ?
O14 Eu6 N4 87.81(11) . . ?
O10 Eu6 N4 124.13(11) . . ?
O11 Eu6 N4 61.61(11) . . ?
O8 Eu6 N4 117.75(11) . . ?
O12 Eu6 N4 119.63(11) . . ?
O9 Eu6 N4 59.69(10) . . ?
O13 Eu6 N4 61.76(11) . . ?
O14 Eu6 N3 86.62(12) . . ?
O10 Eu6 N3 61.45(12) . . ?
O11 Eu6 N3 123.94(11) . . ?
O8 Eu6 N3 61.87(11) . . ?
O12 Eu6 N3 59.74(11) . . ?
O9 Eu6 N3 119.20(11) . . ?
O13 Eu6 N3 118.17(11) . . ?
N4 Eu6 N3 174.42(12) . . ?
C121 O8 C120 113.0(4) . . ?
C121 O8 Eu6 112.9(3) . . ?
C120 O8 Eu6 121.2(3) . . ?
C123 O9 C122 111.2(4) . . ?
C123 O9 Eu6 125.2(3) . . ?
C122 O9 Eu6 123.6(3) . . ?
C127 O10 C126 111.9(4) . . ?
C127 O10 Eu6 117.0(3) . . ?
C126 O10 Eu6 114.9(3) . . ?
C128 O11 C129 111.7(4) . . ?
C128 O11 Eu6 115.0(3) . . ?
C129 O11 Eu6 114.4(3) . . ?
C133 O12 C132 110.8(4) . . ?
C133 O12 Eu6 123.7(3) . . ?
C132 O12 Eu6 125.5(3) . . ?
C134 O13 C135 111.4(4) . . ?
C134 O13 Eu6 113.5(3) . . ?
C135 O13 Eu6 120.9(3) . . ?
C140 O14 C137 107.1(4) . . ?
C140 O14 Eu6 123.6(3) . . ?
C137 O14 Eu6 128.9(3) . . ?
C119 N3 C125 110.8(4) . . ?
C119 N3 C131 108.2(4) . . ?
C125 N3 C131 112.3(4) . . ?
C119 N3 Eu6 108.5(3) . . ?
C125 N3 Eu6 112.5(3) . . ?
C131 N3 Eu6 104.2(3) . . ?
C124 N4 C136 108.3(4) . . ?
C124 N4 C130 112.1(4) . . ?
C136 N4 C130 108.9(4) . . ?
C124 N4 Eu6 105.2(3) . . ?
C136 N4 Eu6 109.7(3) . . ?
C130 N4 Eu6 112.4(3) . . ?
N3 C119 C120 111.5(4) . . ?
O8 C120 C119 107.5(4) . . ?
O8 C121 C122 107.4(4) . . ?
O9 C122 C121 107.4(4) . . ?
O9 C123 C124 108.4(4) . . ?
N4 C124 C123 112.4(4) . . ?
N3 C125 C126 114.0(5) . . ?
O10 C126 C125 107.6(5) . . ?
O10 C127 C128 106.8(4) . . ?
O11 C128 C127 108.3(4) . . ?
O11 C129 C130 107.8(4) . . ?
N4 C130 C129 113.9(4) . . ?
N3 C131 C132 112.9(4) . . ?
O12 C132 C131 107.7(4) . . ?
O12 C133 C134 108.0(4) . . ?
O13 C134 C133 106.7(4) . . ?
O13 C135 C136 107.1(4) . . ?
N4 C136 C135 111.7(4) . . ?
O14 C137 C138 105.2(4) . . ?
C137 C138 C141 106.0(10) . . ?
C137 C138 C139 99.5(10) . . ?
O14 C140 C141 108.0(10) . . ?
O14 C140 C139 107.6(9) . . ?
C140 C139 C138 102.3(13) . . ?
C140 C141 C138 104.9(14) . . ?
C1S O1S C4S 109.3(5) . . ?
O1S C1S C2S 108.2(5) . . ?
C1S C2S C3S 104.0(5) . . ?
C2S C3S C4S 103.3(5) . . ?
O1S C4S C3S 103.3(5) . . ?
C5S O2S C8S 108.9(6) . . ?
O2S C5S C6S 106.1(6) . . ?
C7S C6S C5S 102.9(7) . . ?
C6S C7S C8S 109.9(8) . . ?
C7S C8S O2S 104.0(7) . . ?
C9S O3S C12S 108.3(5) . . ?
O3S C9S C10S 108.1(5) . . ?
C9S C10S C11S 101.9(5) . . ?
C12S C11S C10S 102.5(5) . . ?
O3S C12S C11S 104.9(5) . . ?
C13S O4S C16S 104.3(5) . . ?
O4S C13S C14S 106.1(5) . . ?
C13S C14S C15S 104.2(5) . . ?
C16S C15S C14S 103.2(6) . . ?
O4S C16S C15S 108.6(5) . . ?
C20S O5S C17S 108.2(5) . . ?
O5S C17S C18S 108.7(6) . . ?
C17S C18S C19S 102.6(6) . . ?
C18S C19S C20S 102.9(6) . . ?
O5S C20S C19S 106.3(5) . . ?
C21S O6S C24S 108.0(5) . . ?
C22S C21S O6S 110.5(6) . . ?
C21S C22S C23S 109.3(6) . . ?
C22S C23S C24S 104.7(5) . . ?
O6S C24S C23S 107.3(5) . . ?
C25S O7S C28S 109.1(7) . . ?
O7S C25S C26S 109.0(7) . . ?
C27S C26S C25S 101.8(9) . . ?
C26S C27S C28S 108.9(10) . . ?
O7S C28S C27S 100.2(8) . . ?
C32S O8S C29S 108.5(6) . . ?
O8S C29S C30S 107.6(6) . . ?
C31S C30S C29S 104.2(7) . . ?
C32S C31S C30S 105.3(7) . . ?
O8S C32S C31S 113.9(8) . . ?

_refine_diff_density_max         2.880
_refine_diff_density_min         -1.434
_refine_diff_density_rms         0.128

####################################################################### 
# 
# 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_dnh16
_database_code_depnum_ccdc_archive 'CCDC 1551235'
_audit_update_record             
;
2017-05-19 deposited with the CCDC.
2017-07-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_dnh16               
;
PROBLEM: Atom C122            has ADP max/min Ratio .....        7.0 oblate
RESPONSE: Low resolution data set resulted in a less than satisfactory refinement.
;
_vrf_PLAT213_dnh16_2             
;
PROBLEM: Atom C126            has ADP max/min Ratio .....       10.0 prolat
RESPONSE: Low resolution data set resulted in a less than satisfactory refinement.
;
_vrf_PLAT213_dnh16_3             
;
PROBLEM: Atom C132            has ADP max/min Ratio .....        9.1 prolat
RESPONSE: Low resolution data set resulted in a less than satisfactory refinement.
;
_vrf_PLAT201_dnh16               
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          1 Report
RESPONSE: Atoms C139 and C141 were refined isotropically due to disorder.
;
_vrf_PLAT213_dnh16_4             
;
PROBLEM: Atom C113            has ADP max/min Ratio .....        4.3 oblate
RESPONSE: Low resolution data set resulted in a less than satisfactory refinement.
;
_vrf_PLAT213_dnh16_5             
;
PROBLEM: Atom C114            has ADP max/min Ratio .....        3.3 prolat
RESPONSE: Low resolution data set resulted in a less than satisfactory refinement.
;
# Added during the CSD deposition process: Friday 19 May 2017 09:17 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C86 H154 N2 O11 Si6 Sm3'
_chemical_formula_weight         2011.69

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.635(2)
_cell_length_b                   24.176(3)
_cell_length_c                   27.798(4)
_cell_angle_alpha                112.1043(15)
_cell_angle_beta                 94.4050(16)
_cell_angle_gamma                104.1064(16)
_cell_volume                     9867(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    88(2)
_cell_measurement_reflns_used    5507
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      23.14

_exptl_crystal_description       irregular
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_F_000             4168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.141
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    1.887
_shelx_estimated_absorpt_T_min   0.777
_shelx_estimated_absorpt_T_max   0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6245
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      88(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            100892
_diffrn_reflns_av_unetI/netI     0.2057
_diffrn_reflns_av_R_equivalents  0.1569
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.285
_diffrn_reflns_theta_max         25.696
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             37384
_reflns_number_gt                17221
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
A violet crystal of approximate dimensions 0.130 x 0.130 x 0.141 mm was 
mounted in a cryoloop and transferred to a Bruker SMART APEX II 
diffractometer..  The APEX2 program package was used to determine the 
unit-cell parameters and for data collection (30 sec/frame scan time for 
a sphere of diffraction data).  The raw frame data was processed using 
SAINT and SADABS to yield the reflection data file.  Subsequent 
calculations were carried out using the SHELXTL program.  There were 
no systematic absences nor any diffraction symmetry other than the 
Friedel condition.  The centrosymmetric triclinic space group P  was 
assigned and later determined to be correct.

The structure was solved using the coordinates of the europium analogue 
and refined on F2 by full-matrix least-squares techniques.  The 
analytical scattering factors for neutral atoms were used throughout 
the analysis.  Hydrogen atoms were included using a riding model.  
Disordered atoms were included using multiple components with partial 
site-occupancy factors.  There were two formula-units present (Z=4) 
and four molecules of tetrahydrofuran solvent present per formula-unit.

Least-squares analysis yielded wR2 = 0.1442 and Goof = 0.941 for 1975 
variables refined against 37384 data (0.82Å), R1 = 0.0674 for 
those 17221 data with I > 2.0sigma(I).  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0363P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         37384
_refine_ls_number_parameters     1975
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1798
_refine_ls_R_factor_gt           0.0674
_refine_ls_wR_factor_ref         0.1442
_refine_ls_wR_factor_gt          0.1079
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_restrained_S_all      0.941
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.02694(3) 0.76624(3) 0.87361(2) 0.02199(14) Uani 1 1 d . . . . .
Si1 Si 0.10442(18) 0.63464(13) 0.89216(12) 0.0243(7) Uani 1 1 d . . . . .
Si2 Si 0.0594(2) 0.90231(15) 0.82120(13) 0.0350(8) Uani 1 1 d . . . . .
Si3 Si -0.06721(19) 0.87655(14) 0.99845(12) 0.0266(7) Uani 1 1 d . . . . .
C5 C 0.1475(6) 0.7185(5) 0.9104(4) 0.022(3) Uani 1 1 d . . . . .
C1 C 0.1919(6) 0.7486(5) 0.8800(4) 0.025(3) Uani 1 1 d . . . . .
H1A H 0.2064 0.7275 0.8470 0.030 Uiso 1 1 calc R U . . .
C2 C 0.2103(6) 0.8127(5) 0.9059(4) 0.024(3) Uani 1 1 d . . . . .
H2A H 0.2379 0.8427 0.8937 0.028 Uiso 1 1 calc R U . . .
C3 C 0.1806(6) 0.8254(5) 0.9538(4) 0.023(3) Uani 1 1 d . . . . .
H3A H 0.1852 0.8660 0.9793 0.028 Uiso 1 1 calc R U . . .
C4 C 0.1430(6) 0.7691(5) 0.9583(4) 0.024(3) Uani 1 1 d . . . . .
H4A H 0.1193 0.7650 0.9873 0.029 Uiso 1 1 calc R U . . .
C6 C 0.1865(6) 0.5935(5) 0.8770(4) 0.035(3) Uani 1 1 d . . . . .
H6A H 0.1613 0.5490 0.8681 0.053 Uiso 1 1 calc R U . . .
H6B H 0.2320 0.6113 0.9079 0.053 Uiso 1 1 calc R U . . .
H6C H 0.2094 0.5986 0.8470 0.053 Uiso 1 1 calc R U . . .
C7 C 0.0248(6) 0.5990(4) 0.8294(4) 0.029(3) Uani 1 1 d . . . . .
H7A H 0.0047 0.5536 0.8182 0.044 Uiso 1 1 calc R U . . .
H7B H 0.0509 0.6084 0.8019 0.044 Uiso 1 1 calc R U . . .
H7C H -0.0229 0.6163 0.8353 0.044 Uiso 1 1 calc R U . . .
C8 C 0.0544(6) 0.6207(5) 0.9456(4) 0.032(3) Uani 1 1 d . . . . .
H8A H 0.0330 0.5757 0.9358 0.047 Uiso 1 1 calc R U . . .
H8B H 0.0076 0.6390 0.9507 0.047 Uiso 1 1 calc R U . . .
H8C H 0.0963 0.6401 0.9785 0.047 Uiso 1 1 calc R U . . .
C13 C 0.0309(6) 0.8156(5) 0.7935(4) 0.024(3) Uani 1 1 d . . . . .
C9 C -0.0501(7) 0.7716(5) 0.7785(4) 0.028(3) Uani 1 1 d . . . . .
H9A H -0.1020 0.7814 0.7796 0.034 Uiso 1 1 calc R U . . .
C10 C -0.0416(6) 0.7117(5) 0.7619(4) 0.028(3) Uani 1 1 d . . . . .
H10W H -0.0865 0.6740 0.7504 0.034 Uiso 1 1 calc R U . . .
C11 C 0.0439(6) 0.7164(5) 0.7652(4) 0.026(3) Uani 1 1 d . . . . .
H11W H 0.0674 0.6826 0.7558 0.031 Uiso 1 1 calc R U . . .
C12 C 0.0892(6) 0.7798(5) 0.7847(4) 0.023(3) Uani 1 1 d . . . . .
H12W H 0.1489 0.7963 0.7911 0.027 Uiso 1 1 calc R U . . .
C14 C 0.1082(8) 0.9363(5) 0.8918(5) 0.053(4) Uani 1 1 d . . . . .
H14A H 0.1300 0.9818 0.9045 0.080 Uiso 1 1 calc R U . . .
H14B H 0.1547 0.9194 0.8963 0.080 Uiso 1 1 calc R U . . .
H14C H 0.0659 0.9258 0.9121 0.080 Uiso 1 1 calc R U . . .
C15 C -0.0369(9) 0.9267(6) 0.8139(6) 0.083(5) Uani 1 1 d . . . . .
H15A H -0.0206 0.9716 0.8226 0.124 Uiso 1 1 calc R U . . .
H15B H -0.0729 0.9176 0.8380 0.124 Uiso 1 1 calc R U . . .
H15C H -0.0678 0.9036 0.7774 0.124 Uiso 1 1 calc R U . . .
C16 C 0.1382(9) 0.9323(6) 0.7858(5) 0.074(5) Uani 1 1 d . . . . .
H16A H 0.1560 0.9781 0.8019 0.111 Uiso 1 1 calc R U . . .
H16B H 0.1126 0.9173 0.7485 0.111 Uiso 1 1 calc R U . . .
H16C H 0.1873 0.9173 0.7884 0.111 Uiso 1 1 calc R U . . .
C21 C -0.0894(6) 0.7983(5) 0.9445(4) 0.026(3) Uani 1 1 d . . . . .
C17 C -0.0738(6) 0.7451(5) 0.9499(4) 0.026(3) Uani 1 1 d . . . . .
H17C H -0.0445 0.7447 0.9804 0.032 Uiso 1 1 calc R U . . .
C18 C -0.1104(6) 0.6930(5) 0.9010(4) 0.023(3) Uani 1 1 d . . . . .
H18C H -0.1083 0.6516 0.8929 0.028 Uiso 1 1 calc R U . . .
C19 C -0.1498(6) 0.7121(5) 0.8667(4) 0.029(3) Uani 1 1 d . . . . .
H19C H -0.1805 0.6863 0.8318 0.035 Uiso 1 1 calc R U . . .
C20 C -0.1358(6) 0.7759(5) 0.8930(4) 0.023(3) Uani 1 1 d . . . . .
H20C H -0.1549 0.8011 0.8783 0.028 Uiso 1 1 calc R U . . .
C22 C -0.1229(6) 0.8706(5) 1.0532(4) 0.034(3) Uani 1 1 d . . . . .
H22A H -0.1093 0.9120 1.0823 0.051 Uiso 1 1 calc R U . . .
H22B H -0.1046 0.8421 1.0659 0.051 Uiso 1 1 calc R U . . .
H22C H -0.1840 0.8545 1.0400 0.051 Uiso 1 1 calc R U . . .
C23 C 0.0475(6) 0.9140(5) 1.0298(4) 0.035(3) Uani 1 1 d . . . . .
H23A H 0.0544 0.9540 1.0596 0.052 Uiso 1 1 calc R U . . .
H23B H 0.0799 0.9213 1.0037 0.052 Uiso 1 1 calc R U . . .
H23C H 0.0680 0.8864 1.0426 0.052 Uiso 1 1 calc R U . . .
C24 C -0.1061(7) 0.9272(5) 0.9716(4) 0.039(3) Uani 1 1 d . . . . .
H24A H -0.0975 0.9684 1.0002 0.059 Uiso 1 1 calc R U . . .
H24B H -0.1664 0.9081 0.9564 0.059 Uiso 1 1 calc R U . . .
H24C H -0.0750 0.9319 0.9442 0.059 Uiso 1 1 calc R U . . .
Sm2 Sm 0.55064(3) 0.75077(3) 0.69552(2) 0.02170(14) Uani 1 1 d . . . . .
Si4 Si 0.55834(19) 0.61488(14) 0.73906(12) 0.0295(8) Uani 1 1 d . . . . .
Si5 Si 0.73355(18) 0.88717(14) 0.67645(12) 0.0269(7) Uani 1 1 d . . . . .
Si6 Si 0.39809(18) 0.86720(14) 0.73378(12) 0.0284(8) Uani 1 1 d . . . . .
C29 C 0.5721(7) 0.6993(4) 0.7717(4) 0.025(3) Uani 1 1 d . . . . .
C25 C 0.5094(7) 0.7305(5) 0.7864(4) 0.023(3) Uani 1 1 d . . . . .
H25C H 0.4516 0.7104 0.7839 0.028 Uiso 1 1 calc R U . . .
C26 C 0.5468(7) 0.7965(5) 0.8055(4) 0.031(3) Uani 1 1 d . . . . .
H26C H 0.5186 0.8277 0.8156 0.038 Uiso 1 1 calc R U . . .
C27 C 0.6325(7) 0.8057(5) 0.8061(4) 0.029(3) Uani 1 1 d . . . . .
H27C H 0.6739 0.8453 0.8190 0.035 Uiso 1 1 calc R U . . .
C28 C 0.6488(7) 0.7484(5) 0.7850(4) 0.029(3) Uani 1 1 d . . . . .
H28C H 0.7027 0.7428 0.7802 0.035 Uiso 1 1 calc R U . . .
C30 C 0.4992(6) 0.5820(5) 0.6694(4) 0.028(3) Uani 1 1 d . . . . .
H30A H 0.4935 0.5373 0.6524 0.042 Uiso 1 1 calc R U . . .
H30B H 0.5302 0.6035 0.6498 0.042 Uiso 1 1 calc R U . . .
H30C H 0.4431 0.5881 0.6697 0.042 Uiso 1 1 calc R U . . .
C31 C 0.4952(7) 0.5716(5) 0.7738(4) 0.038(3) Uani 1 1 d . . . . .
H31A H 0.4747 0.5270 0.7506 0.058 Uiso 1 1 calc R U . . .
H31B H 0.4470 0.5875 0.7828 0.058 Uiso 1 1 calc R U . . .
H31C H 0.5308 0.5778 0.8063 0.058 Uiso 1 1 calc R U . . .
C32 C 0.6623(6) 0.5981(5) 0.7366(4) 0.037(3) Uani 1 1 d . . . . .
H32A H 0.6529 0.5530 0.7187 0.055 Uiso 1 1 calc R U . . .
H32B H 0.6937 0.6135 0.7727 0.055 Uiso 1 1 calc R U . . .
H32C H 0.6949 0.6192 0.7172 0.055 Uiso 1 1 calc R U . . .
C37 C 0.6935(6) 0.8027(5) 0.6561(4) 0.025(3) Uani 1 1 d . . . . .
C33 C 0.6339(6) 0.7565(5) 0.6105(4) 0.027(3) Uani 1 1 d . . . . .
H33A H 0.6036 0.7655 0.5853 0.032 Uiso 1 1 calc R U . . .
C34 C 0.6260(6) 0.6972(5) 0.6078(4) 0.025(3) Uani 1 1 d . . . . .
H34A H 0.5901 0.6593 0.5810 0.030 Uiso 1 1 calc R U . . .
C35 C 0.6812(6) 0.7031(5) 0.6521(4) 0.030(3) Uani 1 1 d . . . . .
H35A H 0.6888 0.6700 0.6608 0.036 Uiso 1 1 calc R U . . .
C36 C 0.7223(6) 0.7668(5) 0.6806(4) 0.029(3) Uani 1 1 d . . . . .
H36A H 0.7637 0.7839 0.7120 0.035 Uiso 1 1 calc R U . . .
C38 C 0.6622(7) 0.9138(5) 0.6398(5) 0.039(3) Uani 1 1 d . . . . .
H38A H 0.6811 0.9595 0.6534 0.058 Uiso 1 1 calc R U . . .
H38B H 0.6042 0.9000 0.6449 0.058 Uiso 1 1 calc R U . . .
H38C H 0.6641 0.8959 0.6020 0.058 Uiso 1 1 calc R U . . .
C39 C 0.7456(7) 0.9295(5) 0.7490(4) 0.040(3) Uani 1 1 d . . . . .
H39A H 0.7789 0.9732 0.7599 0.059 Uiso 1 1 calc R U . . .
H39B H 0.7746 0.9099 0.7669 0.059 Uiso 1 1 calc R U . . .
H39C H 0.6898 0.9279 0.7584 0.059 Uiso 1 1 calc R U . . .
C40 C 0.8414(6) 0.9083(5) 0.6607(4) 0.031(3) Uani 1 1 d . . . . .
H40A H 0.8602 0.9532 0.6690 0.046 Uiso 1 1 calc R U . . .
H40B H 0.8394 0.8846 0.6230 0.046 Uiso 1 1 calc R U . . .
H40C H 0.8810 0.8982 0.6817 0.046 Uiso 1 1 calc R U . . .
C45 C 0.4029(6) 0.7910(5) 0.6844(4) 0.030(3) Uani 1 1 d . . . . .
C41 C 0.3683(6) 0.7309(4) 0.6840(4) 0.019(2) Uani 1 1 d . . . . .
H41A H 0.3416 0.7225 0.7105 0.023 Uiso 1 1 calc R U . . .
C42 C 0.3802(6) 0.6863(5) 0.6380(4) 0.027(3) Uani 1 1 d . . . . .
H42A H 0.3652 0.6425 0.6287 0.033 Uiso 1 1 calc R U . . .
C43 C 0.4185(6) 0.7169(4) 0.6072(4) 0.016(2) Uiso 1 1 d . . . . .
H43A H 0.4312 0.6973 0.5732 0.019 Uiso 1 1 calc R U . . .
C44 C 0.4341(6) 0.7812(5) 0.6360(4) 0.025(3) Uani 1 1 d . . . . .
H44A H 0.4609 0.8130 0.6253 0.031 Uiso 1 1 calc R U . . .
C46 C 0.5056(6) 0.9242(5) 0.7601(4) 0.034(3) Uani 1 1 d . . . . .
H46A H 0.5025 0.9629 0.7879 0.051 Uiso 1 1 calc R U . . .
H46B H 0.5280 0.9334 0.7314 0.051 Uiso 1 1 calc R U . . .
H46C H 0.5429 0.9064 0.7747 0.051 Uiso 1 1 calc R U . . .
C47 C 0.3486(7) 0.8542(5) 0.7891(4) 0.040(3) Uani 1 1 d . . . . .
H47A H 0.3414 0.8935 0.8136 0.061 Uiso 1 1 calc R U . . .
H47B H 0.3853 0.8399 0.8081 0.061 Uiso 1 1 calc R U . . .
H47C H 0.2934 0.8225 0.7744 0.061 Uiso 1 1 calc R U . . .
C48 C 0.3322(6) 0.9032(5) 0.7035(4) 0.037(3) Uani 1 1 d . . . . .
H48A H 0.3344 0.9445 0.7298 0.056 Uiso 1 1 calc R U . . .
H48B H 0.2737 0.8763 0.6920 0.056 Uiso 1 1 calc R U . . .
H48C H 0.3543 0.9075 0.6730 0.056 Uiso 1 1 calc R U . . .
Sm3 Sm 0.50187(3) 0.76283(3) 0.37316(2) 0.02155(14) Uani 1 1 d . . . . .
Si7 Si 0.58745(19) 0.63594(14) 0.40214(13) 0.0289(8) Uani 1 1 d . . . . .
Si8 Si 0.40445(18) 0.87395(14) 0.49399(12) 0.0272(8) Uani 1 1 d . . . . .
Si9 Si 0.5742(2) 0.90289(15) 0.32213(13) 0.0339(8) Uani 1 1 d . . . . .
C53 C 0.6253(6) 0.7185(4) 0.4125(4) 0.020(2) Uani 1 1 d . . . . .
C49 C 0.6249(6) 0.7719(5) 0.4568(4) 0.022(3) Uani 1 1 d . . . . .
H49A H 0.6045 0.7715 0.4877 0.027 Uiso 1 1 calc R U . . .
C50 C 0.6592(6) 0.8257(5) 0.4482(4) 0.028(3) Uani 1 1 d . . . . .
H50A H 0.6644 0.8675 0.4713 0.034 Uiso 1 1 calc R U . . .
C51 C 0.6843(6) 0.8063(5) 0.3992(4) 0.026(3) Uani 1 1 d . . . . .
H51A H 0.7101 0.8327 0.3831 0.031 Uiso 1 1 calc R U . . .
C52 C 0.6646(6) 0.7418(5) 0.3785(4) 0.025(3) Uani 1 1 d . . . . .
H52A H 0.6762 0.7168 0.3457 0.030 Uiso 1 1 calc R U . . .
C54 C 0.5370(7) 0.6287(5) 0.4583(4) 0.034(3) Uani 1 1 d . . . . .
H54A H 0.5213 0.5850 0.4537 0.052 Uiso 1 1 calc R U . . .
H54B H 0.4864 0.6427 0.4590 0.052 Uiso 1 1 calc R U . . .
H54C H 0.5769 0.6547 0.4917 0.052 Uiso 1 1 calc R U . . .
C55 C 0.5104(7) 0.5907(4) 0.3372(4) 0.029(3) Uani 1 1 d . . . . .
H55A H 0.4865 0.5474 0.3327 0.044 Uiso 1 1 calc R U . . .
H55B H 0.5399 0.5912 0.3081 0.044 Uiso 1 1 calc R U . . .
H55C H 0.4650 0.6100 0.3371 0.044 Uiso 1 1 calc R U . . .
C56 C 0.6749(7) 0.5984(5) 0.3974(5) 0.040(3) Uani 1 1 d . . . . .
H56A H 0.6511 0.5540 0.3894 0.059 Uiso 1 1 calc R U . . .
H56B H 0.7150 0.6189 0.4310 0.059 Uiso 1 1 calc R U . . .
H56C H 0.7041 0.6028 0.3691 0.059 Uiso 1 1 calc R U . . .
C61 C 0.3852(6) 0.7933(5) 0.4433(4) 0.021(2) Uani 1 1 d . . . . .
C57 C 0.4056(6) 0.7436(4) 0.4515(4) 0.020(2) Uani 1 1 d . . . . .
H57A H 0.4379 0.7474 0.4829 0.025 Uiso 1 1 calc R U . . .
C58 C 0.3706(6) 0.6877(5) 0.4061(4) 0.030(3) Uani 1 1 d . . . . .
H58A H 0.3737 0.6474 0.4015 0.036 Uiso 1 1 calc R U . . .
C59 C 0.3298(6) 0.7034(5) 0.3683(4) 0.029(3) Uani 1 1 d . . . . .
H59A H 0.3021 0.6752 0.3333 0.034 Uiso 1 1 calc R U . . .
C60 C 0.3370(6) 0.7663(5) 0.3909(4) 0.024(3) Uani 1 1 d . . . . .
H60A H 0.3137 0.7882 0.3743 0.029 Uiso 1 1 calc R U . . .
C62 C 0.5180(6) 0.9154(5) 0.5219(4) 0.036(3) Uani 1 1 d . . . . .
H62A H 0.5239 0.9541 0.5527 0.054 Uiso 1 1 calc R U . . .
H62B H 0.5459 0.9253 0.4950 0.054 Uiso 1 1 calc R U . . .
H62C H 0.5443 0.8886 0.5325 0.054 Uiso 1 1 calc R U . . .
C63 C 0.3601(7) 0.9202(5) 0.4636(5) 0.041(3) Uani 1 1 d . . . . .
H63A H 0.3722 0.9633 0.4898 0.062 Uiso 1 1 calc R U . . .
H63B H 0.2989 0.9013 0.4521 0.062 Uiso 1 1 calc R U . . .
H63C H 0.3861 0.9201 0.4331 0.062 Uiso 1 1 calc R U . . .
C64 C 0.3538(6) 0.8705(5) 0.5512(4) 0.029(3) Uani 1 1 d . . . . .
H64A H 0.3616 0.9130 0.5773 0.044 Uiso 1 1 calc R U . . .
H64B H 0.3800 0.8480 0.5675 0.044 Uiso 1 1 calc R U . . .
H64C H 0.2933 0.8486 0.5386 0.044 Uiso 1 1 calc R U . . .
C69 C 0.5227(7) 0.8185(5) 0.2967(4) 0.027(3) Uani 1 1 d . . . . .
C65 C 0.4335(6) 0.7874(5) 0.2860(4) 0.025(3) Uani 1 1 d . . . . .
H65A H 0.3907 0.8078 0.2918 0.030 Uiso 1 1 calc R U . . .
C66 C 0.4197(7) 0.7240(5) 0.2661(4) 0.033(3) Uani 1 1 d . . . . .
H66A H 0.3662 0.6934 0.2562 0.040 Uiso 1 1 calc R U . . .
C67 C 0.4976(7) 0.7122(5) 0.2630(4) 0.032(3) Uani 1 1 d . . . . .
H67A H 0.5065 0.6722 0.2509 0.039 Uiso 1 1 calc R U . . .
C68 C 0.5600(7) 0.7693(5) 0.2807(4) 0.027(3) Uani 1 1 d . . . . .
H68A H 0.6187 0.7745 0.2819 0.033 Uiso 1 1 calc R U . . .
C70 C 0.6093(8) 0.9404(5) 0.3960(4) 0.050(4) Uani 1 1 d . . . . .
H70A H 0.6475 0.9826 0.4066 0.074 Uiso 1 1 calc R U . . .
H70B H 0.6389 0.9154 0.4069 0.074 Uiso 1 1 calc R U . . .
H70C H 0.5600 0.9427 0.4129 0.074 Uiso 1 1 calc R U . . .
C71 C 0.5007(8) 0.9432(6) 0.3065(6) 0.080(5) Uani 1 1 d . . . . .
H71A H 0.5293 0.9881 0.3203 0.120 Uiso 1 1 calc R U . . .
H71B H 0.4511 0.9360 0.3227 0.120 Uiso 1 1 calc R U . . .
H71C H 0.4827 0.9266 0.2680 0.120 Uiso 1 1 calc R U . . .
C72 C 0.6699(8) 0.9174(5) 0.2909(5) 0.058(4) Uani 1 1 d . . . . .
H72A H 0.6995 0.9622 0.3059 0.087 Uiso 1 1 calc R U . . .
H72B H 0.6519 0.9024 0.2526 0.087 Uiso 1 1 calc R U . . .
H72C H 0.7079 0.8949 0.2980 0.087 Uiso 1 1 calc R U . . .
Sm4 Sm 0.06355(3) 0.73060(3) 0.18848(2) 0.02341(15) Uani 1 1 d . . . . .
Si10 Si 0.04590(18) 0.59969(14) 0.24116(12) 0.0270(8) Uani 1 1 d . . . . .
Si11 Si -0.08715(18) 0.85082(14) 0.22846(12) 0.0274(7) Uani 1 1 d . . . . .
Si12 Si 0.25428(19) 0.85920(15) 0.17037(13) 0.0331(8) Uani 1 1 d . . . . .
C77 C 0.0705(6) 0.6855(5) 0.2705(4) 0.022(3) Uani 1 1 d . . . . .
C73 C 0.1536(7) 0.7288(5) 0.2823(4) 0.028(3) Uani 1 1 d . . . . .
H73A H 0.2047 0.7179 0.2789 0.034 Uiso 1 1 calc R U . . .
C74 C 0.1467(8) 0.7895(5) 0.2995(4) 0.037(3) Uani 1 1 d . . . . .
H74A H 0.1918 0.8268 0.3093 0.045 Uiso 1 1 calc R U . . .
C75 C 0.0606(7) 0.7852(5) 0.2997(4) 0.032(3) Uani 1 1 d . . . . .
H75A H 0.0379 0.8195 0.3097 0.038 Uiso 1 1 calc R U . . .
C76 C 0.0141(6) 0.7226(4) 0.2827(4) 0.021(3) Uani 1 1 d . . . . .
H76A H -0.0452 0.7073 0.2799 0.026 Uiso 1 1 calc R U . . .
C78 C 0.0005(6) 0.5683(5) 0.1690(4) 0.032(3) Uani 1 1 d . . . . .
H78A H -0.0128 0.5227 0.1534 0.048 Uiso 1 1 calc R U . . .
H78B H 0.0417 0.5859 0.1512 0.048 Uiso 1 1 calc R U . . .
H78C H -0.0511 0.5800 0.1646 0.048 Uiso 1 1 calc R U . . .
C79 C -0.0335(7) 0.5653(5) 0.2745(4) 0.034(3) Uani 1 1 d . . . . .
H79A H -0.0548 0.5199 0.2544 0.051 Uiso 1 1 calc R U . . .
H79B H -0.0805 0.5834 0.2760 0.051 Uiso 1 1 calc R U . . .
H79C H -0.0067 0.5748 0.3104 0.051 Uiso 1 1 calc R U . . .
C80 C 0.1431(6) 0.5756(5) 0.2490(5) 0.041(3) Uani 1 1 d . . . . .
H80A H 0.1294 0.5300 0.2308 0.062 Uiso 1 1 calc R U . . .
H80B H 0.1645 0.5887 0.2866 0.062 Uiso 1 1 calc R U . . .
H80C H 0.1862 0.5953 0.2336 0.062 Uiso 1 1 calc R U . . .
C85 C -0.0807(6) 0.7764(5) 0.1768(4) 0.023(3) Uani 1 1 d . . . . .
C81 C -0.1166(6) 0.7154(5) 0.1730(4) 0.023(3) Uani 1 1 d . . . . .
H81A H -0.1437 0.7054 0.1988 0.027 Uiso 1 1 calc R U . . .
C82 C -0.1063(6) 0.6724(5) 0.1260(4) 0.025(3) Uani 1 1 d . . . . .
H82A H -0.1261 0.6283 0.1138 0.030 Uiso 1 1 calc R U . . .
C83 C -0.0604(6) 0.7063(5) 0.0991(4) 0.027(3) Uani 1 1 d . . . . .
H83A H -0.0437 0.6890 0.0661 0.032 Uiso 1 1 calc R U . . .
C84 C -0.0454(6) 0.7692(5) 0.1308(4) 0.027(3) Uani 1 1 d . . . . .
H84A H -0.0158 0.8027 0.1228 0.032 Uiso 1 1 calc R U . . .
C86 C 0.0186(6) 0.9105(5) 0.2546(4) 0.038(3) Uani 1 1 d . . . . .
H86A H 0.0131 0.9494 0.2809 0.057 Uiso 1 1 calc R U . . .
H86B H 0.0410 0.9186 0.2254 0.057 Uiso 1 1 calc R U . . .
H86C H 0.0571 0.8951 0.2710 0.057 Uiso 1 1 calc R U . . .
C87 C -0.1347(7) 0.8354(5) 0.2832(4) 0.044(3) Uani 1 1 d . . . . .
H87A H -0.1311 0.8752 0.3122 0.066 Uiso 1 1 calc R U . . .
H87B H -0.1038 0.8125 0.2961 0.066 Uiso 1 1 calc R U . . .
H87C H -0.1940 0.8104 0.2698 0.066 Uiso 1 1 calc R U . . .
C88 C -0.1560(6) 0.8865(5) 0.2002(4) 0.034(3) Uani 1 1 d . . . . .
H88A H -0.1506 0.9286 0.2262 0.051 Uiso 1 1 calc R U . . .
H88B H -0.2149 0.8606 0.1918 0.051 Uiso 1 1 calc R U . . .
H88C H -0.1384 0.8887 0.1680 0.051 Uiso 1 1 calc R U . . .
C93 C 0.2103(6) 0.7748(5) 0.1484(4) 0.025(3) Uani 1 1 d . . . . .
C89 C 0.1492(6) 0.7313(5) 0.1029(4) 0.024(3) Uani 1 1 d . . . . .
H89A H 0.1207 0.7418 0.0781 0.029 Uiso 1 1 calc R U . . .
C90 C 0.1372(6) 0.6710(5) 0.1000(4) 0.031(3) Uani 1 1 d . . . . .
H90A H 0.0996 0.6339 0.0732 0.037 Uiso 1 1 calc R U . . .
C91 C 0.1901(6) 0.6741(5) 0.1435(4) 0.032(3) Uani 1 1 d . . . . .
H91A H 0.1951 0.6400 0.1515 0.038 Uiso 1 1 calc R U . . .
C92 C 0.2334(6) 0.7367(5) 0.1725(4) 0.026(3) Uani 1 1 d . . . . .
H92A H 0.2733 0.7523 0.2043 0.031 Uiso 1 1 calc R U . . .
C94 C 0.2595(6) 0.9028(5) 0.2433(4) 0.032(3) Uani 1 1 d . . . . .
H94A H 0.2935 0.9463 0.2547 0.049 Uiso 1 1 calc R U . . .
H94B H 0.2853 0.8832 0.2628 0.049 Uiso 1 1 calc R U . . .
H94C H 0.2023 0.9014 0.2502 0.049 Uiso 1 1 calc R U . . .
C95 C 0.3641(7) 0.8787(6) 0.1601(5) 0.048(4) Uani 1 1 d . . . . .
H95A H 0.3860 0.9239 0.1705 0.073 Uiso 1 1 calc R U . . .
H95B H 0.3657 0.8566 0.1227 0.073 Uiso 1 1 calc R U . . .
H95C H 0.3989 0.8660 0.1817 0.073 Uiso 1 1 calc R U . . .
C96 C 0.1906(8) 0.8877(6) 0.1315(5) 0.053(4) Uani 1 1 d . . . . .
H96A H 0.2180 0.9320 0.1406 0.079 Uiso 1 1 calc R U . . .
H96B H 0.1338 0.8824 0.1400 0.079 Uiso 1 1 calc R U . . .
H96C H 0.1865 0.8636 0.0937 0.079 Uiso 1 1 calc R U . . .
Sm5 Sm 0.01702(3) 0.74516(2) 0.52411(2) 0.01959(14) Uani 1 1 d . . . . .
O7 O 0.0867(4) 0.8623(3) 0.5862(3) 0.033(2) Uani 1 1 d . . . . .
O1 O 0.1664(4) 0.7356(3) 0.4998(3) 0.0241(17) Uani 1 1 d . . . . .
O2 O 0.0793(4) 0.7821(3) 0.4518(3) 0.0228(17) Uani 1 1 d . . . . .
O3 O -0.0015(4) 0.6256(3) 0.5019(3) 0.0279(18) Uani 1 1 d . . . . .
O4 O -0.0876(4) 0.6617(3) 0.4361(3) 0.0290(18) Uani 1 1 d . . . . .
O5 O -0.0259(4) 0.7384(3) 0.6123(3) 0.0310(19) Uani 1 1 d . . . . .
O6 O -0.1288(4) 0.7644(3) 0.5528(3) 0.0248(17) Uani 1 1 d . . . . .
N1 N 0.1237(5) 0.7140(4) 0.5898(3) 0.024(2) Uani 1 1 d . . . . .
N2 N -0.0817(5) 0.7895(4) 0.4649(3) 0.023(2) Uani 1 1 d . . . . .
C97 C 0.2129(6) 0.7355(5) 0.5827(4) 0.026(3) Uani 1 1 d . . . . .
H97A H 0.2496 0.7203 0.6014 0.031 Uiso 1 1 calc R U . . .
H97B H 0.2329 0.7817 0.5988 0.031 Uiso 1 1 calc R U . . .
C98 C 0.2198(6) 0.7117(5) 0.5249(4) 0.025(3) Uani 1 1 d . . . . .
H98A H 0.2789 0.7265 0.5211 0.030 Uiso 1 1 calc R U . . .
H98B H 0.2012 0.6654 0.5085 0.030 Uiso 1 1 calc R U . . .
C99 C 0.1677(7) 0.7174(5) 0.4438(4) 0.033(3) Uani 1 1 d . . . . .
H99A H 0.1240 0.6771 0.4227 0.040 Uiso 1 1 calc R U . . .
H99B H 0.2235 0.7127 0.4364 0.040 Uiso 1 1 calc R U . . .
C100 C 0.1502(6) 0.7682(5) 0.4301(5) 0.035(3) Uani 1 1 d . . . . .
H10A H 0.1999 0.8059 0.4451 0.042 Uiso 1 1 calc R U . . .
H10B H 0.1382 0.7543 0.3913 0.042 Uiso 1 1 calc R U . . .
C101 C 0.0467(6) 0.8194(5) 0.4303(4) 0.028(3) Uani 1 1 d . . . . .
H10C H 0.0226 0.7945 0.3923 0.034 Uiso 1 1 calc R U . . .
H10D H 0.0929 0.8561 0.4339 0.034 Uiso 1 1 calc R U . . .
C102 C -0.0197(6) 0.8405(5) 0.4588(4) 0.023(3) Uani 1 1 d . . . . .
H10E H 0.0074 0.8738 0.4942 0.028 Uiso 1 1 calc R U . . .
H10F H -0.0496 0.8586 0.4391 0.028 Uiso 1 1 calc R U . . .
C103 C 0.0987(7) 0.6466(5) 0.5771(4) 0.031(3) Uani 1 1 d . . . . .
H10G H 0.1051 0.6409 0.6105 0.037 Uiso 1 1 calc R U . . .
H10H H 0.1380 0.6279 0.5560 0.037 Uiso 1 1 calc R U . . .
C104 C 0.0093(7) 0.6111(5) 0.5470(5) 0.036(3) Uani 1 1 d . . . . .
H10I H -0.0002 0.5656 0.5356 0.043 Uiso 1 1 calc R U . . .
H10J H -0.0316 0.6238 0.5698 0.043 Uiso 1 1 calc R U . . .
C105 C -0.0759(7) 0.5826(5) 0.4637(4) 0.035(3) Uani 1 1 d . . . . .
H10K H -0.1268 0.5846 0.4798 0.042 Uiso 1 1 calc R U . . .
H10L H -0.0722 0.5394 0.4517 0.042 Uiso 1 1 calc R U . . .
C106 C -0.0821(7) 0.6001(5) 0.4182(4) 0.030(3) Uani 1 1 d . . . . .
H10M H -0.0317 0.5974 0.4017 0.036 Uiso 1 1 calc R U . . .
H10N H -0.1326 0.5710 0.3913 0.036 Uiso 1 1 calc R U . . .
C107 C -0.0945(7) 0.6837(5) 0.3949(4) 0.029(3) Uani 1 1 d . . . . .
H10O H -0.1325 0.6496 0.3628 0.035 Uiso 1 1 calc R U . . .
H10P H -0.0383 0.6959 0.3860 0.035 Uiso 1 1 calc R U . . .
C108 C -0.1287(6) 0.7389(5) 0.4125(4) 0.026(3) Uani 1 1 d . . . . .
H10Q H -0.1261 0.7564 0.3855 0.031 Uiso 1 1 calc R U . . .
H10R H -0.1888 0.7244 0.4148 0.031 Uiso 1 1 calc R U . . .
C109 C 0.1179(6) 0.7525(5) 0.6432(4) 0.031(3) Uani 1 1 d . . . . .
H10S H 0.1366 0.7970 0.6489 0.037 Uiso 1 1 calc R U . . .
H10T H 0.1565 0.7466 0.6686 0.037 Uiso 1 1 calc R U . . .
C110 C 0.0292(6) 0.7367(5) 0.6539(4) 0.033(3) Uani 1 1 d . . . . .
H11A H 0.0129 0.6946 0.6542 0.040 Uiso 1 1 calc R U . . .
H11B H 0.0256 0.7675 0.6887 0.040 Uiso 1 1 calc R U . . .
C111 C -0.1088(6) 0.7370(6) 0.6254(4) 0.036(3) Uani 1 1 d . . . . .
H11C H -0.1075 0.7782 0.6524 0.043 Uiso 1 1 calc R U . . .
H11D H -0.1275 0.7051 0.6396 0.043 Uiso 1 1 calc R U . . .
C112 C -0.1683(6) 0.7213(5) 0.5753(4) 0.028(3) Uani 1 1 d . . . . .
H11E H -0.1768 0.6775 0.5503 0.034 Uiso 1 1 calc R U . . .
H11F H -0.2237 0.7265 0.5831 0.034 Uiso 1 1 calc R U . . .
C113 C -0.1902(6) 0.7711(5) 0.5181(4) 0.023(3) Uani 1 1 d . . . . .
H11G H -0.2322 0.7880 0.5375 0.027 Uiso 1 1 calc R U . . .
H11H H -0.2200 0.7301 0.4888 0.027 Uiso 1 1 calc R U . . .
C114 C -0.1432(6) 0.8153(5) 0.4968(4) 0.032(3) Uani 1 1 d . . . . .
H11I H -0.1124 0.8555 0.5265 0.039 Uiso 1 1 calc R U . . .
H11J H -0.1840 0.8234 0.4743 0.039 Uiso 1 1 calc R U . . .
C115 C 0.0494(7) 0.8932(5) 0.6301(5) 0.045(3) Uani 1 1 d . . . . .
H11K H 0.0605 0.8805 0.6593 0.054 Uiso 1 1 calc R U . . .
H11L H -0.0123 0.8825 0.6191 0.054 Uiso 1 1 calc R U . . .
C116 C 0.0907(8) 0.9626(6) 0.6476(6) 0.065(4) Uani 1 1 d . . . . .
H11M H 0.0480 0.9855 0.6540 0.078 Uiso 1 1 calc R U . . .
H11N H 0.1332 0.9795 0.6804 0.078 Uiso 1 1 calc R U . . .
C117 C 0.1321(7) 0.9687(5) 0.6027(5) 0.048(4) Uani 1 1 d . . . . .
H11O H 0.1830 1.0054 0.6155 0.058 Uiso 1 1 calc R U . . .
H11P H 0.0926 0.9718 0.5760 0.058 Uiso 1 1 calc R U . . .
C118 C 0.1545(7) 0.9076(5) 0.5810(5) 0.041(3) Uani 1 1 d . . . . .
H11Q H 0.1598 0.8958 0.5435 0.049 Uiso 1 1 calc R U . . .
H11R H 0.2085 0.9115 0.6015 0.049 Uiso 1 1 calc R U . . .
Sm6 Sm 0.53526(3) 0.73425(3) 0.02148(2) 0.02103(14) Uani 1 1 d . . . . .
O8 O 0.6887(4) 0.7368(3) -0.0024(3) 0.0277(18) Uani 1 1 d . . . . .
O9 O 0.5951(4) 0.7842(3) -0.0450(3) 0.0234(17) Uani 1 1 d . . . . .
O10 O 0.5272(5) 0.6155(3) -0.0065(3) 0.038(2) Uani 1 1 d . . . . .
O11 O 0.4338(4) 0.6528(3) -0.0686(3) 0.0262(17) Uani 1 1 d . . . . .
O12 O 0.4926(4) 0.7154(4) 0.1064(3) 0.037(2) Uani 1 1 d . . . . .
O13 O 0.3868(4) 0.7413(3) 0.0501(3) 0.0315(19) Uani 1 1 d . . . . .
O14 O 0.6050(4) 0.8489(3) 0.0878(3) 0.0315(19) Uani 1 1 d . . . . .
N3 N 0.6476(5) 0.7022(4) 0.0829(4) 0.031(2) Uani 1 1 d . . . . .
N4 N 0.4311(5) 0.7780(4) -0.0326(3) 0.025(2) Uani 1 1 d . . . . .
C119 C 0.7354(6) 0.7292(5) 0.0767(4) 0.032(3) Uani 1 1 d . . . . .
H11S H 0.7513 0.7753 0.0942 0.039 Uiso 1 1 calc R U . . .
H11T H 0.7753 0.7151 0.0942 0.039 Uiso 1 1 calc R U . . .
C120 C 0.7416(7) 0.7095(5) 0.0198(5) 0.038(3) Uani 1 1 d . . . . .
H12A H 0.8008 0.7244 0.0162 0.045 Uiso 1 1 calc R U . . .
H12B H 0.7219 0.6633 0.0012 0.045 Uiso 1 1 calc R U . . .
C121 C 0.6907(7) 0.7222(5) -0.0560(4) 0.030(3) Uani 1 1 d . . . . .
H12C H 0.6500 0.6809 -0.0783 0.036 Uiso 1 1 calc R U . . .
H12D H 0.7478 0.7210 -0.0631 0.036 Uiso 1 1 calc R U . . .
C122 C 0.6671(6) 0.7732(5) -0.0682(4) 0.024(3) Uani 1 1 d . . . . .
H12E H 0.7151 0.8120 -0.0533 0.029 Uiso 1 1 calc R U . . .
H12F H 0.6535 0.7600 -0.1069 0.029 Uiso 1 1 calc R U . . .
C123 C 0.5565(6) 0.8196(5) -0.0645(4) 0.031(3) Uani 1 1 d . . . . .
H12G H 0.5331 0.7958 -0.1028 0.038 Uiso 1 1 calc R U . . .
H12H H 0.5986 0.8591 -0.0595 0.038 Uiso 1 1 calc R U . . .
C124 C 0.4865(6) 0.8336(5) -0.0346(4) 0.033(3) Uani 1 1 d . . . . .
H12I H 0.5117 0.8649 0.0019 0.040 Uiso 1 1 calc R U . . .
H12J H 0.4528 0.8519 -0.0519 0.040 Uiso 1 1 calc R U . . .
C125 C 0.6287(7) 0.6344(6) 0.0684(5) 0.052(4) Uani 1 1 d . . . . .
H12K H 0.6347 0.6272 0.1011 0.062 Uiso 1 1 calc R U . . .
H12L H 0.6706 0.6189 0.0479 0.062 Uiso 1 1 calc R U . . .
C126 C 0.5400(8) 0.5965(5) 0.0358(5) 0.050(4) Uani 1 1 d . . . . .
H12M H 0.5346 0.5513 0.0215 0.060 Uiso 1 1 calc R U . . .
H12N H 0.4972 0.6044 0.0584 0.060 Uiso 1 1 calc R U . . .
C127 C 0.4568(8) 0.5709(5) -0.0476(4) 0.044(3) Uani 1 1 d . . . . .
H12O H 0.4039 0.5676 -0.0333 0.052 Uiso 1 1 calc R U . . .
H12P H 0.4657 0.5291 -0.0616 0.052 Uiso 1 1 calc R U . . .
C128 C 0.4515(7) 0.5937(5) -0.0900(4) 0.033(3) Uani 1 1 d . . . . .
H12Q H 0.5055 0.5988 -0.1029 0.040 Uiso 1 1 calc R U . . .
H12R H 0.4061 0.5632 -0.1200 0.040 Uiso 1 1 calc R U . . .
C129 C 0.4266(6) 0.6788(4) -0.1075(4) 0.024(3) Uani 1 1 d . . . . .
H12S H 0.3915 0.6459 -0.1412 0.029 Uiso 1 1 calc R U . . .
H12T H 0.4832 0.6951 -0.1143 0.029 Uiso 1 1 calc R U . . .
C130 C 0.3870(6) 0.7305(5) -0.0870(4) 0.027(3) Uani 1 1 d . . . . .
H13A H 0.3272 0.7124 -0.0862 0.032 Uiso 1 1 calc R U . . .
H13B H 0.3882 0.7515 -0.1115 0.032 Uiso 1 1 calc R U . . .
C131 C 0.6395(7) 0.7355(5) 0.1373(4) 0.038(3) Uani 1 1 d . . . . .
H13C H 0.6563 0.7809 0.1461 0.046 Uiso 1 1 calc R U . . .
H13D H 0.6788 0.7280 0.1611 0.046 Uiso 1 1 calc R U . . .
C132 C 0.5524(7) 0.7162(6) 0.1469(4) 0.046(4) Uani 1 1 d . . . . .
H13E H 0.5401 0.6740 0.1470 0.055 Uiso 1 1 calc R U . . .
H13F H 0.5475 0.7457 0.1819 0.055 Uiso 1 1 calc R U . . .
C133 C 0.4096(7) 0.7105(6) 0.1192(4) 0.042(3) Uani 1 1 d . . . . .
H13G H 0.4089 0.7505 0.1472 0.051 Uiso 1 1 calc R U . . .
H13H H 0.3930 0.6771 0.1320 0.051 Uiso 1 1 calc R U . . .
C134 C 0.3498(7) 0.6956(6) 0.0700(5) 0.046(3) Uani 1 1 d . . . . .
H13I H 0.3433 0.6528 0.0438 0.055 Uiso 1 1 calc R U . . .
H13J H 0.2937 0.6987 0.0781 0.055 Uiso 1 1 calc R U . . .
C135 C 0.3233(7) 0.7494(6) 0.0167(5) 0.038(3) Uani 1 1 d . . . . .
H13K H 0.2796 0.7626 0.0366 0.046 Uiso 1 1 calc R U . . .
H13L H 0.2958 0.7097 -0.0144 0.046 Uiso 1 1 calc R U . . .
C136 C 0.3669(6) 0.7982(5) -0.0004(4) 0.029(3) Uani 1 1 d . . . . .
H13M H 0.3951 0.8374 0.0310 0.035 Uiso 1 1 calc R U . . .
H13N H 0.3248 0.8066 -0.0218 0.035 Uiso 1 1 calc R U . . .
C137 C 0.6729(7) 0.8968(5) 0.0829(5) 0.039(3) Uani 1 1 d . . . . .
H13O H 0.6772 0.8866 0.0454 0.046 Uiso 1 1 calc R U . . .
H13P H 0.7278 0.9009 0.1026 0.046 Uiso 1 1 calc R U . . .
C138 C 0.6474(7) 0.9569(5) 0.1071(5) 0.048(4) Uani 1 1 d . . . . .
H13W H 0.6039 0.9592 0.0821 0.058 Uiso 0.5 1 calc R U P A 1
H13X H 0.6966 0.9947 0.1191 0.058 Uiso 0.5 1 calc R U P A 1
H13U H 0.6963 0.9919 0.1311 0.058 Uiso 0.5 1 calc R U P B 2
H13V H 0.6259 0.9683 0.0790 0.058 Uiso 0.5 1 calc R U P B 2
C140 C 0.5753(8) 0.8795(5) 0.1351(5) 0.049(4) Uani 1 1 d . . . . .
H14J H 0.5916 0.8651 0.1623 0.059 Uiso 0.5 1 calc R U P C 1
H14K H 0.5129 0.8683 0.1274 0.059 Uiso 0.5 1 calc R U P C 1
H14H H 0.6119 0.8830 0.1666 0.059 Uiso 0.5 1 calc R U P D 2
H14I H 0.5168 0.8558 0.1336 0.059 Uiso 0.5 1 calc R U P D 2
C139 C 0.611(2) 0.9471(11) 0.1551(13) 0.026(4) Uiso 0.44(4) 1 d . . P E 1
H13Q H 0.6564 0.9631 0.1864 0.031 Uiso 0.44(4) 1 calc R U P E 1
H13R H 0.5672 0.9684 0.1647 0.031 Uiso 0.44(4) 1 calc R U P E 1
C141 C 0.5785(18) 0.9427(9) 0.1374(11) 0.026(4) Uiso 0.56(4) 1 d . . P E 2
H14D H 0.5928 0.9741 0.1745 0.031 Uiso 0.56(4) 1 calc R U P E 2
H14E H 0.5236 0.9424 0.1207 0.031 Uiso 0.56(4) 1 calc R U P E 2
C1S C 0.0819(7) 0.9882(5) 0.4611(5) 0.051(4) Uani 1 1 d . . . . .
H1SA H 0.0514 0.9583 0.4747 0.061 Uiso 1 1 calc R U . . .
H1SB H 0.0558 1.0226 0.4693 0.061 Uiso 1 1 calc R U . . .
O1S O 0.0735(7) 0.9584(5) 0.4071(4) 0.100(4) Uani 1 1 d . . . . .
C2S C 0.1608(7) 0.9636(5) 0.3955(5) 0.045(3) Uani 1 1 d . . . . .
H2SA H 0.1757 0.9248 0.3902 0.054 Uiso 1 1 calc R U . . .
H2SB H 0.1660 0.9721 0.3635 0.054 Uiso 1 1 calc R U . . .
C3S C 0.2157(7) 1.0170(5) 0.4432(5) 0.044(3) Uani 1 1 d . . . . .
H3SA H 0.2214 1.0572 0.4401 0.052 Uiso 1 1 calc R U . . .
H3SB H 0.2725 1.0121 0.4494 0.052 Uiso 1 1 calc R U . . .
C4S C 0.1682(9) 1.0130(6) 0.4870(5) 0.062(4) Uani 1 1 d . . . . .
H4SA H 0.1846 0.9849 0.5016 0.075 Uiso 1 1 calc R U . . .
H4SB H 0.1788 1.0548 0.5160 0.075 Uiso 1 1 calc R U . . .
O2S O 0.6032(6) 0.9771(4) 0.9859(4) 0.060(3) Uani 1 1 d . . . . .
C5S C 0.6916(7) 0.9940(6) 0.9886(5) 0.054(4) Uani 1 1 d . . . . .
H5SA H 0.7161 0.9646 0.9971 0.065 Uiso 1 1 calc R U . . .
H5SB H 0.7189 1.0368 1.0159 0.065 Uiso 1 1 calc R U . . .
C6S C 0.7038(8) 0.9906(7) 0.9341(5) 0.056(4) Uani 1 1 d . . . . .
H6SA H 0.7594 1.0184 0.9354 0.067 Uiso 1 1 calc R U . . .
H6SB H 0.6979 0.9474 0.9090 0.067 Uiso 1 1 calc R U . . .
C7S C 0.6330(9) 1.0132(7) 0.9201(6) 0.076(5) Uani 1 1 d . . . . .
H7SA H 0.6496 1.0594 0.9350 0.091 Uiso 1 1 calc R U . . .
H7SB H 0.6150 0.9965 0.8813 0.091 Uiso 1 1 calc R U . . .
C8S C 0.5653(10) 0.9884(8) 0.9445(7) 0.083(5) Uani 1 1 d . . . . .
H8SA H 0.5338 1.0190 0.9587 0.099 Uiso 1 1 calc R U . . .
H8SB H 0.5253 0.9492 0.9178 0.099 Uiso 1 1 calc R U . . .
O3S O 0.2373(5) 0.5310(4) 0.6524(3) 0.053(2) Uani 1 1 d . . . . .
C9S C 0.1924(8) 0.5760(5) 0.6593(5) 0.047(4) Uani 1 1 d . . . . .
H9SA H 0.1327 0.5550 0.6416 0.056 Uiso 1 1 calc R U . . .
H9SB H 0.2178 0.6055 0.6439 0.056 Uiso 1 1 calc R U . . .
C10S C 0.1983(8) 0.6108(6) 0.7183(6) 0.057(4) Uani 1 1 d . . . . .
H10U H 0.2078 0.6561 0.7284 0.069 Uiso 1 1 calc R U . . .
H10V H 0.1471 0.5939 0.7302 0.069 Uiso 1 1 calc R U . . .
C11S C 0.2743(8) 0.5979(6) 0.7401(5) 0.057(4) Uani 1 1 d . . . . .
H11U H 0.3274 0.6276 0.7404 0.069 Uiso 1 1 calc R U . . .
H11V H 0.2725 0.6005 0.7764 0.069 Uiso 1 1 calc R U . . .
C12S C 0.2664(7) 0.5333(6) 0.7025(5) 0.050(4) Uani 1 1 d . . . . .
H12U H 0.3216 0.5248 0.7037 0.061 Uiso 1 1 calc R U . . .
H12V H 0.2255 0.5024 0.7108 0.061 Uiso 1 1 calc R U . . .
O4S O 0.3628(5) 0.4291(4) 0.8369(4) 0.057(3) Uani 1 1 d . . . . .
C13S C 0.2845(7) 0.4376(5) 0.8481(5) 0.044(4) Uani 1 1 d . . . . .
H13S H 0.2924 0.4776 0.8788 0.053 Uiso 1 1 calc R U . . .
H13T H 0.2511 0.4030 0.8558 0.053 Uiso 1 1 calc R U . . .
C14S C 0.2420(9) 0.4381(8) 0.7990(5) 0.081(5) Uani 1 1 d . . . . .
H14F H 0.2584 0.4807 0.7998 0.098 Uiso 1 1 calc R U . . .
H14G H 0.1798 0.4235 0.7951 0.098 Uiso 1 1 calc R U . . .
C15S C 0.2719(8) 0.3937(7) 0.7540(5) 0.060(4) Uani 1 1 d . . . . .
H15D H 0.2285 0.3526 0.7356 0.072 Uiso 1 1 calc R U . . .
H15E H 0.2878 0.4114 0.7281 0.072 Uiso 1 1 calc R U . . .
C16S C 0.3477(11) 0.3888(8) 0.7837(5) 0.087(6) Uani 1 1 d . . . . .
H16D H 0.3379 0.3453 0.7803 0.104 Uiso 1 1 calc R U . . .
H16E H 0.3978 0.3995 0.7682 0.104 Uiso 1 1 calc R U . . .
O5S O 0.9663(5) 0.5141(4) 0.6128(3) 0.050(2) Uani 1 1 d . . . . .
C17S C 0.9466(9) 0.5470(6) 0.6621(5) 0.059(4) Uani 1 1 d . . . . .
H17A H 0.9691 0.5926 0.6724 0.071 Uiso 1 1 calc R U . . .
H17B H 0.9729 0.5367 0.6896 0.071 Uiso 1 1 calc R U . . .
C18S C 0.8560(8) 0.5298(6) 0.6582(6) 0.072(5) Uani 1 1 d . . . . .
H18A H 0.8317 0.5592 0.6495 0.087 Uiso 1 1 calc R U . . .
H18B H 0.8401 0.5285 0.6914 0.087 Uiso 1 1 calc R U . . .
C19S C 0.8274(8) 0.4654(6) 0.6135(5) 0.060(4) Uani 1 1 d . . . . .
H19A H 0.8310 0.4329 0.6264 0.071 Uiso 1 1 calc R U . . .
H19B H 0.7689 0.4555 0.5954 0.071 Uiso 1 1 calc R U . . .
C20S C 0.8897(7) 0.4709(5) 0.5775(5) 0.052(4) Uani 1 1 d . . . . .
H20A H 0.8981 0.4299 0.5572 0.062 Uiso 1 1 calc R U . . .
H20B H 0.8700 0.4872 0.5525 0.062 Uiso 1 1 calc R U . . .
O6S O 0.7608(5) 0.5334(3) 0.5193(3) 0.047(2) Uani 1 1 d . . . . .
C21S C 0.7038(8) 0.5582(7) 0.5491(6) 0.077(5) Uani 1 1 d . . . . .
H21A H 0.7019 0.5972 0.5457 0.093 Uiso 1 1 calc R U . . .
H21B H 0.7232 0.5686 0.5869 0.093 Uiso 1 1 calc R U . . .
C22S C 0.6225(9) 0.5153(7) 0.5317(7) 0.096(7) Uani 1 1 d . . . . .
H22D H 0.5797 0.5368 0.5295 0.115 Uiso 1 1 calc R U . . .
H22E H 0.6100 0.4953 0.5566 0.115 Uiso 1 1 calc R U . . .
C23S C 0.6216(8) 0.4677(7) 0.4786(5) 0.065(4) Uani 1 1 d . . . . .
H23D H 0.5917 0.4749 0.4503 0.078 Uiso 1 1 calc R U . . .
H23E H 0.5940 0.4250 0.4755 0.078 Uiso 1 1 calc R U . . .
C24S C 0.7150(7) 0.4769(6) 0.4755(5) 0.052(4) Uani 1 1 d . . . . .
H24D H 0.7324 0.4413 0.4772 0.062 Uiso 1 1 calc R U . . .
H24E H 0.7255 0.4801 0.4419 0.062 Uiso 1 1 calc R U . . .
O7S O 0.3802(5) 0.4664(4) 0.1167(4) 0.064(3) Uani 1 1 d . . . . .
C25S C 0.3057(8) 0.4364(6) 0.1295(5) 0.051(4) Uani 1 1 d . . . . .
H25A H 0.3168 0.4068 0.1440 0.062 Uiso 1 1 calc R U . . .
H25B H 0.2608 0.4130 0.0976 0.062 Uiso 1 1 calc R U . . .
C26S C 0.2789(8) 0.4876(6) 0.1705(5) 0.056(4) Uani 1 1 d . . . . .
H26A H 0.2417 0.5044 0.1539 0.067 Uiso 1 1 calc R U . . .
H26B H 0.2506 0.4730 0.1954 0.067 Uiso 1 1 calc R U . . .
C27S C 0.3623(10) 0.5334(6) 0.1963(7) 0.085(6) Uani 1 1 d . . . . .
H27A H 0.3904 0.5225 0.2227 0.102 Uiso 1 1 calc R U . . .
H27B H 0.3565 0.5758 0.2145 0.102 Uiso 1 1 calc R U . . .
C28S C 0.4134(10) 0.5313(8) 0.1529(9) 0.124(8) Uani 1 1 d . . . . .
H28A H 0.4032 0.5593 0.1362 0.148 Uiso 1 1 calc R U . . .
H28B H 0.4745 0.5426 0.1665 0.148 Uiso 1 1 calc R U . . .
O8S O 0.2622(6) 0.5152(5) -0.0107(4) 0.065(3) Uani 1 1 d . . . . .
C29S C 0.1814(9) 0.5211(7) -0.0242(6) 0.073(5) Uani 1 1 d . . . . .
H29A H 0.1637 0.5036 -0.0631 0.088 Uiso 1 1 calc R U . . .
H29B H 0.1831 0.5657 -0.0095 0.088 Uiso 1 1 calc R U . . .
C30S C 0.1209(8) 0.4854(6) -0.0009(6) 0.058(4) Uani 1 1 d . . . . .
H30D H 0.0950 0.5134 0.0248 0.069 Uiso 1 1 calc R U . . .
H30E H 0.0756 0.4513 -0.0290 0.069 Uiso 1 1 calc R U . . .
C31S C 0.1733(10) 0.4603(7) 0.0255(7) 0.086(5) Uani 1 1 d . . . . .
H31D H 0.1615 0.4669 0.0613 0.103 Uiso 1 1 calc R U . . .
H31E H 0.1640 0.4151 0.0045 0.103 Uiso 1 1 calc R U . . .
C32S C 0.2593(9) 0.4968(10) 0.0280(8) 0.107(7) Uani 1 1 d . . . . .
H32D H 0.2784 0.5337 0.0622 0.128 Uiso 1 1 calc R U . . .
H32E H 0.2979 0.4709 0.0258 0.128 Uiso 1 1 calc R 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
Sm1 Cnt1 2.627 . ?
Sm1 Cnt2 2.620 . ?
Sm1 Cnt3 2.621 . ?
Sm2 Cnt4 2.612 . ?
Sm2 Cnt5 2.599 . ?
Sm2 Cnt6 2.624 . ?
Sm3 Cnt7 2.622 . ?
Sm3 Cnt8 2.616 . ?
Sm3 Cnt9 2.619 . ?
Sm4 Cnt10 2.633 . ?
Sm4 Cnt11 2.638 . ?
Sm4 Cnt12 2.621 . ?
Sm1 C5 2.846(10) . ?
Sm1 C20 2.847(9) . ?
Sm1 C12 2.850(10) . ?
Sm1 C11 2.860(10) . ?
Sm1 C19 2.871(10) . ?
Sm1 C18 2.871(10) . ?
Sm1 C1 2.880(9) . ?
Sm1 C10 2.884(10) . ?
Sm1 C13 2.894(10) . ?
Sm1 C4 2.897(10) . ?
Sm1 C21 2.898(10) . ?
Sm1 C9 2.909(11) . ?
Sm1 C3 2.913(9) . ?
Sm1 C17 2.917(10) . ?
Sm1 C2 2.919(10) . ?
Si1 C5 1.828(11) . ?
Si1 C8 1.855(11) . ?
Si1 C6 1.862(11) . ?
Si1 C7 1.869(10) . ?
Si2 C14 1.844(12) . ?
Si2 C15 1.857(13) . ?
Si2 C13 1.859(11) . ?
Si2 C16 1.867(13) . ?
Si3 C21 1.845(11) . ?
Si3 C24 1.865(12) . ?
Si3 C22 1.874(11) . ?
Si3 C23 1.879(11) . ?
C5 C1 1.444(14) . ?
C5 C4 1.453(13) . ?
C1 C2 1.381(13) . ?
C2 C3 1.405(13) . ?
C3 C4 1.409(14) . ?
C13 C9 1.416(14) . ?
C13 C12 1.426(13) . ?
C9 C10 1.391(14) . ?
C10 C11 1.391(13) . ?
C11 C12 1.400(13) . ?
C21 C20 1.407(13) . ?
C21 C17 1.431(14) . ?
C17 C18 1.420(13) . ?
C18 C19 1.391(14) . ?
C19 C20 1.383(13) . ?
Sm2 C35 2.842(10) . ?
Sm2 C34 2.843(9) . ?
Sm2 C26 2.844(10) . ?
Sm2 C25 2.851(10) . ?
Sm2 C44 2.855(10) . ?
Sm2 C33 2.860(11) . ?
Sm2 C36 2.870(9) . ?
Sm2 C29 2.872(11) . ?
Sm2 C42 2.881(10) . ?
Sm2 C43 2.883(9) . ?
Sm2 C45 2.890(10) . ?
Sm2 C28 2.896(10) . ?
Sm2 C37 2.899(10) . ?
Sm2 C27 2.910(10) . ?
Sm2 C41 2.925(9) . ?
Si4 C29 1.841(10) . ?
Si4 C32 1.871(10) . ?
Si4 C31 1.874(11) . ?
Si4 C30 1.874(11) . ?
Si5 C37 1.828(11) . ?
Si5 C39 1.854(11) . ?
Si5 C40 1.875(10) . ?
Si5 C38 1.883(11) . ?
Si6 C45 1.862(11) . ?
Si6 C46 1.864(10) . ?
Si6 C48 1.881(11) . ?
Si6 C47 1.891(11) . ?
C29 C28 1.425(14) . ?
C29 C25 1.428(13) . ?
C25 C26 1.429(14) . ?
C26 C27 1.385(14) . ?
C27 C28 1.391(14) . ?
C37 C33 1.428(13) . ?
C37 C36 1.431(14) . ?
C33 C34 1.380(13) . ?
C34 C35 1.420(14) . ?
C35 C36 1.397(14) . ?
C45 C41 1.421(14) . ?
C45 C44 1.438(14) . ?
C41 C42 1.394(13) . ?
C42 C43 1.420(13) . ?
C43 C44 1.399(13) . ?
Sm3 C67 2.825(10) . ?
Sm3 C60 2.839(10) . ?
Sm3 C59 2.840(10) . ?
Sm3 C53 2.858(9) . ?
Sm3 C68 2.859(10) . ?
Sm3 C66 2.873(11) . ?
Sm3 C52 2.876(9) . ?
Sm3 C49 2.882(9) . ?
Sm3 C61 2.882(9) . ?
Sm3 C50 2.888(10) . ?
Sm3 C51 2.893(9) . ?
Sm3 C57 2.909(10) . ?
Sm3 C69 2.914(10) . ?
Sm3 C65 2.918(10) . ?
Sm3 C58 2.919(10) . ?
Si7 C53 1.841(10) . ?
Si7 C54 1.874(11) . ?
Si7 C56 1.881(10) . ?
Si7 C55 1.891(10) . ?
Si8 C62 1.855(10) . ?
Si8 C61 1.858(10) . ?
Si8 C64 1.876(10) . ?
Si8 C63 1.877(11) . ?
Si9 C69 1.834(11) . ?
Si9 C71 1.858(13) . ?
Si9 C70 1.880(11) . ?
Si9 C72 1.892(12) . ?
C53 C52 1.398(13) . ?
C53 C49 1.411(13) . ?
C49 C50 1.402(14) . ?
C50 C51 1.395(14) . ?
C51 C52 1.386(13) . ?
C61 C57 1.416(13) . ?
C61 C60 1.427(13) . ?
C57 C58 1.407(13) . ?
C58 C59 1.421(14) . ?
C59 C60 1.380(13) . ?
C69 C68 1.414(14) . ?
C69 C65 1.441(14) . ?
C65 C66 1.371(14) . ?
C66 C67 1.397(14) . ?
C67 C68 1.391(14) . ?
Sm4 C76 2.866(10) . ?
Sm4 C89 2.869(9) . ?
Sm4 C84 2.869(10) . ?
Sm4 C92 2.870(9) . ?
Sm4 C75 2.878(11) . ?
Sm4 C90 2.878(10) . ?
Sm4 C83 2.880(10) . ?
Sm4 C77 2.880(10) . ?
Sm4 C91 2.895(10) . ?
Sm4 C93 2.895(10) . ?
Sm4 C82 2.906(9) . ?
Sm4 C81 2.906(9) . ?
Sm4 C85 2.921(9) . ?
Sm4 C74 2.923(11) . ?
Sm4 C73 2.926(10) . ?
Si10 C77 1.843(10) . ?
Si10 C80 1.871(11) . ?
Si10 C78 1.875(11) . ?
Si10 C79 1.877(11) . ?
Si11 C86 1.866(10) . ?
Si11 C85 1.867(10) . ?
Si11 C88 1.876(11) . ?
Si11 C87 1.885(11) . ?
Si12 C93 1.827(11) . ?
Si12 C95 1.845(11) . ?
Si12 C96 1.872(12) . ?
Si12 C94 1.883(11) . ?
C77 C76 1.425(13) . ?
C77 C73 1.444(13) . ?
C73 C74 1.399(14) . ?
C74 C75 1.411(15) . ?
C75 C76 1.396(14) . ?
C85 C81 1.409(13) . ?
C85 C84 1.416(13) . ?
C81 C82 1.384(13) . ?
C82 C83 1.434(14) . ?
C83 C84 1.388(13) . ?
C93 C89 1.423(13) . ?
C93 C92 1.427(14) . ?
C89 C90 1.393(14) . ?
C90 C91 1.406(14) . ?
C91 C92 1.386(14) . ?
Sm5 O7 2.600(7) . ?
Sm5 O4 2.647(7) . ?
Sm5 O3 2.651(7) . ?
Sm5 O5 2.658(7) . ?
Sm5 O1 2.667(6) . ?
Sm5 O2 2.671(7) . ?
Sm5 O6 2.702(6) . ?
Sm5 N1 2.870(8) . ?
Sm5 N2 2.886(8) . ?
O7 C118 1.426(12) . ?
O7 C115 1.446(12) . ?
O1 C98 1.437(11) . ?
O1 C99 1.452(11) . ?
O2 C100 1.420(11) . ?
O2 C101 1.433(12) . ?
O3 C104 1.431(12) . ?
O3 C105 1.443(11) . ?
O4 C106 1.411(11) . ?
O4 C107 1.438(12) . ?
O5 C110 1.439(12) . ?
O5 C111 1.449(11) . ?
O6 C113 1.432(11) . ?
O6 C112 1.458(11) . ?
N1 C109 1.452(12) . ?
N1 C103 1.472(12) . ?
N1 C97 1.501(12) . ?
N2 C102 1.476(12) . ?
N2 C108 1.499(12) . ?
N2 C114 1.501(12) . ?
C97 C98 1.515(13) . ?
C99 C100 1.499(15) . ?
C101 C102 1.486(13) . ?
C103 C104 1.514(14) . ?
C105 C106 1.480(14) . ?
C107 C108 1.506(13) . ?
C109 C110 1.515(13) . ?
C111 C112 1.507(14) . ?
C113 C114 1.497(14) . ?
C115 C116 1.517(15) . ?
C116 C117 1.506(16) . ?
C117 C118 1.522(15) . ?
Sm6 O14 2.585(7) . ?
Sm6 O10 2.643(7) . ?
Sm6 O11 2.648(6) . ?
Sm6 O13 2.677(7) . ?
Sm6 O8 2.679(7) . ?
Sm6 O12 2.683(7) . ?
Sm6 O9 2.691(7) . ?
Sm6 N4 2.841(8) . ?
Sm6 N3 2.867(9) . ?
O8 C121 1.403(12) . ?
O8 C120 1.448(12) . ?
O9 C123 1.416(11) . ?
O9 C122 1.437(10) . ?
O10 C126 1.433(12) . ?
O10 C127 1.446(12) . ?
O11 C128 1.441(11) . ?
O11 C129 1.454(11) . ?
O12 C132 1.435(12) . ?
O12 C133 1.440(12) . ?
O13 C134 1.446(13) . ?
O13 C135 1.449(12) . ?
O14 C140 1.438(12) . ?
O14 C137 1.463(12) . ?
N3 C131 1.456(13) . ?
N3 C125 1.477(13) . ?
N3 C119 1.499(13) . ?
N4 C124 1.457(13) . ?
N4 C136 1.500(12) . ?
N4 C130 1.503(12) . ?
C119 C120 1.490(15) . ?
C121 C122 1.521(14) . ?
C123 C124 1.513(14) . ?
C125 C126 1.532(15) . ?
C127 C128 1.482(14) . ?
C129 C130 1.498(13) . ?
C131 C132 1.489(15) . ?
C133 C134 1.493(15) . ?
C135 C136 1.483(14) . ?
C137 C138 1.534(14) . ?
C138 C141 1.52(2) . ?
C138 C139 1.58(3) . ?
C140 C139 1.46(3) . ?
C140 C141 1.49(2) . ?
C1S O1S 1.376(14) . ?
C1S C4S 1.427(16) . ?
O1S C2S 1.498(14) . ?
C2S C3S 1.487(15) . ?
C3S C4S 1.522(16) . ?
O2S C5S 1.416(13) . ?
O2S C8S 1.417(15) . ?
C5S C6S 1.519(16) . ?
C6S C7S 1.496(17) . ?
C7S C8S 1.476(18) . ?
O3S C12S 1.415(13) . ?
O3S C9S 1.427(12) . ?
C9S C10S 1.517(17) . ?
C10S C11S 1.509(17) . ?
C11S C12S 1.483(16) . ?
O4S C16S 1.393(15) . ?
O4S C13S 1.408(12) . ?
C13S C14S 1.495(17) . ?
C14S C15S 1.520(17) . ?
C15S C16S 1.507(18) . ?
O5S C17S 1.414(13) . ?
O5S C20S 1.436(12) . ?
C17S C18S 1.446(16) . ?
C18S C19S 1.512(16) . ?
C19S C20S 1.511(16) . ?
O6S C21S 1.404(13) . ?
O6S C24S 1.424(12) . ?
C21S C22S 1.405(17) . ?
C22S C23S 1.488(17) . ?
C23S C24S 1.528(15) . ?
O7S C25S 1.417(14) . ?
O7S C28S 1.443(17) . ?
C25S C26S 1.521(16) . ?
C26S C27S 1.472(17) . ?
C27S C28S 1.52(2) . ?
O8S C32S 1.310(16) . ?
O8S C29S 1.423(14) . ?
C29S C30S 1.509(17) . ?
C30S C31S 1.470(18) . ?
C31S C32S 1.467(19) . ?

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
Cnt1 Sm1 Cnt2 117.7 . . ?
Cnt1 Sm1 Cnt3 123.0 . . ?
Cnt2 Sm1 Cnt3 118.4 . . ?
Cnt4 Sm2 Cnt5 117.7 . . ?
Cnt4 Sm2 Cnt6 123.0 . . ?
Cnt5 Sm2 Cnt6 119.1 . . ?
Cnt7 Sm3 Cnt8 122.9 . . ?
Cnt7 Sm3 Cnt9 117.7 . . ?
Cnt8 Sm3 Cnt9 118.9 . . ?
Cnt10 Sm4 Cnt11 122.3 . . ?
Cnt10 Sm4 Cnt12 119.6 . . ?
Cnt11 Sm4 Cnt12 118.0 . . ?
C5 Sm1 C20 135.2(3) . . ?
C5 Sm1 C12 101.4(3) . . ?
C20 Sm1 C12 122.0(3) . . ?
C5 Sm1 C11 96.1(3) . . ?
C20 Sm1 C11 116.3(3) . . ?
C12 Sm1 C11 28.4(3) . . ?
C5 Sm1 C19 120.0(3) . . ?
C20 Sm1 C19 28.0(3) . . ?
C12 Sm1 C19 120.6(3) . . ?
C11 Sm1 C19 101.9(3) . . ?
C5 Sm1 C18 93.2(3) . . ?
C20 Sm1 C18 45.9(3) . . ?
C12 Sm1 C18 141.8(3) . . ?
C11 Sm1 C18 115.7(3) . . ?
C19 Sm1 C18 28.1(3) . . ?
C5 Sm1 C1 29.2(3) . . ?
C20 Sm1 C1 163.8(3) . . ?
C12 Sm1 C1 74.2(3) . . ?
C11 Sm1 C1 77.3(3) . . ?
C19 Sm1 C1 145.8(3) . . ?
C18 Sm1 C1 121.5(3) . . ?
C5 Sm1 C10 118.3(3) . . ?
C20 Sm1 C10 88.3(3) . . ?
C12 Sm1 C10 46.4(3) . . ?
C11 Sm1 C10 28.0(3) . . ?
C19 Sm1 C10 75.9(3) . . ?
C18 Sm1 C10 95.7(3) . . ?
C1 Sm1 C10 104.6(3) . . ?
C5 Sm1 C13 128.9(3) . . ?
C20 Sm1 C13 95.8(3) . . ?
C12 Sm1 C13 28.7(3) . . ?
C11 Sm1 C13 47.0(3) . . ?
C19 Sm1 C13 103.7(3) . . ?
C18 Sm1 C13 131.3(3) . . ?
C1 Sm1 C13 100.2(3) . . ?
C10 Sm1 C13 46.7(3) . . ?
C5 Sm1 C4 29.3(3) . . ?
C20 Sm1 C4 117.6(3) . . ?
C12 Sm1 C4 119.1(3) . . ?
C11 Sm1 C4 123.2(3) . . ?
C19 Sm1 C4 117.4(3) . . ?
C18 Sm1 C4 90.1(3) . . ?
C1 Sm1 C4 47.0(3) . . ?
C10 Sm1 C4 147.5(3) . . ?
C13 Sm1 C4 138.5(3) . . ?
C5 Sm1 C21 113.4(3) . . ?
C20 Sm1 C21 28.3(3) . . ?
C12 Sm1 C21 144.3(3) . . ?
C11 Sm1 C21 144.6(3) . . ?
C19 Sm1 C21 46.9(3) . . ?
C18 Sm1 C21 46.8(3) . . ?
C1 Sm1 C21 137.3(3) . . ?
C10 Sm1 C21 116.6(3) . . ?
C13 Sm1 C21 115.5(3) . . ?
C4 Sm1 C21 90.4(3) . . ?
C5 Sm1 C9 142.1(3) . . ?
C20 Sm1 C9 76.5(3) . . ?
C12 Sm1 C9 46.3(3) . . ?
C11 Sm1 C9 46.0(3) . . ?
C19 Sm1 C9 77.0(3) . . ?
C18 Sm1 C9 103.7(3) . . ?
C1 Sm1 C9 119.4(3) . . ?
C10 Sm1 C9 27.8(3) . . ?
C13 Sm1 C9 28.2(3) . . ?
C4 Sm1 C9 165.3(3) . . ?
C21 Sm1 C9 102.7(3) . . ?
C5 Sm1 C3 47.1(3) . . ?
C20 Sm1 C3 124.6(3) . . ?
C12 Sm1 C3 101.1(3) . . ?
C11 Sm1 C3 117.8(3) . . ?
C19 Sm1 C3 138.2(3) . . ?
C18 Sm1 C3 114.4(3) . . ?
C1 Sm1 C3 45.6(3) . . ?
C10 Sm1 C3 145.4(3) . . ?
C13 Sm1 C3 112.5(3) . . ?
C4 Sm1 C3 28.1(3) . . ?
C21 Sm1 C3 97.0(3) . . ?
C9 Sm1 C3 140.7(3) . . ?
C5 Sm1 C17 89.3(3) . . ?
C20 Sm1 C17 46.2(3) . . ?
C12 Sm1 C17 167.1(3) . . ?
C11 Sm1 C17 144.1(3) . . ?
C19 Sm1 C17 46.6(3) . . ?
C18 Sm1 C17 28.4(3) . . ?
C1 Sm1 C17 117.6(3) . . ?
C10 Sm1 C17 121.8(3) . . ?
C13 Sm1 C17 141.7(3) . . ?
C4 Sm1 C17 73.7(3) . . ?
C21 Sm1 C17 28.5(3) . . ?
C9 Sm1 C17 121.0(3) . . ?
C3 Sm1 C17 91.5(3) . . ?
C5 Sm1 C2 47.4(3) . . ?
C20 Sm1 C2 149.9(3) . . ?
C12 Sm1 C2 74.5(3) . . ?
C11 Sm1 C2 90.1(3) . . ?
C19 Sm1 C2 164.1(3) . . ?
C18 Sm1 C2 136.5(3) . . ?
C1 Sm1 C2 27.5(3) . . ?
C10 Sm1 C2 117.5(3) . . ?
C13 Sm1 C2 92.1(3) . . ?
C4 Sm1 C2 46.7(3) . . ?
C21 Sm1 C2 124.0(3) . . ?
C9 Sm1 C2 118.9(3) . . ?
C3 Sm1 C2 27.9(3) . . ?
C17 Sm1 C2 118.4(3) . . ?
C5 Si1 C8 110.3(5) . . ?
C5 Si1 C6 111.9(5) . . ?
C8 Si1 C6 110.3(5) . . ?
C5 Si1 C7 109.3(5) . . ?
C8 Si1 C7 109.9(5) . . ?
C6 Si1 C7 105.0(5) . . ?
C14 Si2 C15 109.2(6) . . ?
C14 Si2 C13 110.6(5) . . ?
C15 Si2 C13 109.7(6) . . ?
C14 Si2 C16 107.6(7) . . ?
C15 Si2 C16 110.4(7) . . ?
C13 Si2 C16 109.4(5) . . ?
C21 Si3 C24 108.3(5) . . ?
C21 Si3 C22 109.8(5) . . ?
C24 Si3 C22 109.7(5) . . ?
C21 Si3 C23 113.6(5) . . ?
C24 Si3 C23 110.0(5) . . ?
C22 Si3 C23 105.3(5) . . ?
C1 C5 C4 105.3(9) . . ?
C1 C5 Si1 127.6(8) . . ?
C4 C5 Si1 127.2(8) . . ?
C1 C5 Sm1 76.7(5) . . ?
C4 C5 Sm1 77.3(6) . . ?
Si1 C5 Sm1 111.1(4) . . ?
C2 C1 C5 110.1(9) . . ?
C2 C1 Sm1 77.8(6) . . ?
C5 C1 Sm1 74.1(5) . . ?
C1 C2 C3 107.6(9) . . ?
C1 C2 Sm1 74.7(6) . . ?
C3 C2 Sm1 75.9(6) . . ?
C2 C3 C4 110.0(9) . . ?
C2 C3 Sm1 76.3(6) . . ?
C4 C3 Sm1 75.3(5) . . ?
C3 C4 C5 107.0(10) . . ?
C3 C4 Sm1 76.6(6) . . ?
C5 C4 Sm1 73.4(6) . . ?
C9 C13 C12 105.6(9) . . ?
C9 C13 Si2 128.8(8) . . ?
C12 C13 Si2 125.6(8) . . ?
C9 C13 Sm1 76.5(6) . . ?
C12 C13 Sm1 73.9(6) . . ?
Si2 C13 Sm1 113.4(4) . . ?
C10 C9 C13 109.3(10) . . ?
C10 C9 Sm1 75.1(6) . . ?
C13 C9 Sm1 75.3(6) . . ?
C9 C10 C11 108.4(10) . . ?
C9 C10 Sm1 77.1(6) . . ?
C11 C10 Sm1 75.0(6) . . ?
C10 C11 C12 108.1(9) . . ?
C10 C11 Sm1 77.0(6) . . ?
C12 C11 Sm1 75.4(6) . . ?
C11 C12 C13 108.7(9) . . ?
C11 C12 Sm1 76.2(6) . . ?
C13 C12 Sm1 77.3(5) . . ?
C20 C21 C17 105.9(9) . . ?
C20 C21 Si3 128.0(8) . . ?
C17 C21 Si3 125.4(8) . . ?
C20 C21 Sm1 73.8(6) . . ?
C17 C21 Sm1 76.5(6) . . ?
Si3 C21 Sm1 122.3(5) . . ?
C18 C17 C21 107.0(10) . . ?
C18 C17 Sm1 74.0(6) . . ?
C21 C17 Sm1 75.0(6) . . ?
C19 C18 C17 109.2(10) . . ?
C19 C18 Sm1 76.0(6) . . ?
C17 C18 Sm1 77.6(6) . . ?
C20 C19 C18 107.0(9) . . ?
C20 C19 Sm1 75.1(6) . . ?
C18 C19 Sm1 76.0(6) . . ?
C19 C20 C21 110.9(10) . . ?
C19 C20 Sm1 76.9(6) . . ?
C21 C20 Sm1 77.8(6) . . ?
C35 Sm2 C34 28.9(3) . . ?
C35 Sm2 C26 122.9(3) . . ?
C34 Sm2 C26 151.8(3) . . ?
C35 Sm2 C25 115.7(3) . . ?
C34 Sm2 C25 138.3(3) . . ?
C26 Sm2 C25 29.1(3) . . ?
C35 Sm2 C44 121.9(3) . . ?
C34 Sm2 C44 93.6(3) . . ?
C26 Sm2 C44 114.0(3) . . ?
C25 Sm2 C44 119.7(3) . . ?
C35 Sm2 C33 46.7(3) . . ?
C34 Sm2 C33 28.0(3) . . ?
C26 Sm2 C33 150.0(3) . . ?
C25 Sm2 C33 162.2(3) . . ?
C44 Sm2 C33 77.9(3) . . ?
C35 Sm2 C36 28.3(3) . . ?
C34 Sm2 C36 46.7(3) . . ?
C26 Sm2 C36 109.5(3) . . ?
C25 Sm2 C36 117.7(3) . . ?
C44 Sm2 C36 121.1(3) . . ?
C33 Sm2 C36 46.2(3) . . ?
C35 Sm2 C29 86.9(3) . . ?
C34 Sm2 C29 110.5(3) . . ?
C26 Sm2 C29 48.3(3) . . ?
C25 Sm2 C29 28.9(3) . . ?
C44 Sm2 C29 145.6(3) . . ?
C33 Sm2 C29 133.5(3) . . ?
C36 Sm2 C29 93.2(3) . . ?
C35 Sm2 C42 117.6(3) . . ?
C34 Sm2 C42 94.5(3) . . ?
C26 Sm2 C42 108.3(3) . . ?
C25 Sm2 C42 91.9(3) . . ?
C44 Sm2 C42 46.7(3) . . ?
C33 Sm2 C42 99.7(3) . . ?
C36 Sm2 C42 141.1(3) . . ?
C29 Sm2 C42 105.3(3) . . ?
C35 Sm2 C43 106.2(3) . . ?
C34 Sm2 C43 77.8(3) . . ?
C26 Sm2 C43 129.5(3) . . ?
C25 Sm2 C43 119.7(3) . . ?
C44 Sm2 C43 28.2(3) . . ?
C33 Sm2 C43 74.1(3) . . ?
C36 Sm2 C43 119.7(3) . . ?
C29 Sm2 C43 132.9(3) . . ?
C42 Sm2 C43 28.5(3) . . ?
C35 Sm2 C45 150.7(3) . . ?
C34 Sm2 C45 122.0(3) . . ?
C26 Sm2 C45 86.1(3) . . ?
C25 Sm2 C45 91.5(3) . . ?
C44 Sm2 C45 29.0(3) . . ?
C33 Sm2 C45 106.3(3) . . ?
C36 Sm2 C45 144.7(3) . . ?
C29 Sm2 C45 119.4(3) . . ?
C42 Sm2 C45 46.7(3) . . ?
C43 Sm2 C45 47.0(3) . . ?
C35 Sm2 C28 76.7(3) . . ?
C34 Sm2 C28 105.4(3) . . ?
C26 Sm2 C28 46.7(3) . . ?
C25 Sm2 C28 46.3(3) . . ?
C44 Sm2 C28 160.4(3) . . ?
C33 Sm2 C28 117.4(3) . . ?
C36 Sm2 C28 71.5(3) . . ?
C29 Sm2 C28 28.6(3) . . ?
C42 Sm2 C28 133.8(3) . . ?
C43 Sm2 C28 161.4(3) . . ?
C45 Sm2 C28 132.6(3) . . ?
C35 Sm2 C37 47.8(3) . . ?
C34 Sm2 C37 47.6(3) . . ?
C26 Sm2 C37 121.3(3) . . ?
C25 Sm2 C37 141.1(3) . . ?
C44 Sm2 C37 93.3(3) . . ?
C33 Sm2 C37 28.7(3) . . ?
C36 Sm2 C37 28.7(3) . . ?
C29 Sm2 C37 121.1(3) . . ?
C42 Sm2 C37 126.8(3) . . ?
C43 Sm2 C37 99.1(3) . . ?
C45 Sm2 C37 116.2(3) . . ?
C28 Sm2 C37 96.2(3) . . ?
C35 Sm2 C27 97.3(3) . . ?
C34 Sm2 C27 125.6(3) . . ?
C26 Sm2 C27 27.8(3) . . ?
C25 Sm2 C27 46.0(3) . . ?
C44 Sm2 C27 133.9(3) . . ?
C33 Sm2 C27 124.8(3) . . ?
C36 Sm2 C27 81.7(3) . . ?
C29 Sm2 C27 46.8(3) . . ?
C42 Sm2 C27 135.4(3) . . ?
C43 Sm2 C27 156.5(3) . . ?
C45 Sm2 C27 110.1(3) . . ?
C28 Sm2 C27 27.7(3) . . ?
C37 Sm2 C27 96.8(3) . . ?
C35 Sm2 C41 145.2(3) . . ?
C34 Sm2 C41 121.5(3) . . ?
C26 Sm2 C41 83.9(3) . . ?
C25 Sm2 C41 75.9(3) . . ?
C44 Sm2 C41 46.7(3) . . ?
C33 Sm2 C41 119.9(3) . . ?
C36 Sm2 C41 166.0(3) . . ?
C29 Sm2 C41 99.0(3) . . ?
C42 Sm2 C41 27.8(3) . . ?
C43 Sm2 C41 46.4(3) . . ?
C45 Sm2 C41 28.3(3) . . ?
C28 Sm2 C41 122.2(3) . . ?
C37 Sm2 C41 140.0(3) . . ?
C27 Sm2 C41 111.7(3) . . ?
C29 Si4 C32 111.4(5) . . ?
C29 Si4 C31 111.2(5) . . ?
C32 Si4 C31 108.9(5) . . ?
C29 Si4 C30 110.5(5) . . ?
C32 Si4 C30 107.8(5) . . ?
C31 Si4 C30 106.8(5) . . ?
C37 Si5 C39 111.1(5) . . ?
C37 Si5 C40 110.3(5) . . ?
C39 Si5 C40 106.1(5) . . ?
C37 Si5 C38 110.1(5) . . ?
C39 Si5 C38 111.2(5) . . ?
C40 Si5 C38 107.9(5) . . ?
C45 Si6 C46 110.6(5) . . ?
C45 Si6 C48 111.6(5) . . ?
C46 Si6 C48 106.8(5) . . ?
C45 Si6 C47 109.1(5) . . ?
C46 Si6 C47 110.7(5) . . ?
C48 Si6 C47 108.0(5) . . ?
C28 C29 C25 104.7(9) . . ?
C28 C29 Si4 126.6(8) . . ?
C25 C29 Si4 128.6(8) . . ?
C28 C29 Sm2 76.6(6) . . ?
C25 C29 Sm2 74.7(6) . . ?
Si4 C29 Sm2 111.1(4) . . ?
C29 C25 C26 109.7(9) . . ?
C29 C25 Sm2 76.4(6) . . ?
C26 C25 Sm2 75.2(6) . . ?
C27 C26 C25 106.1(10) . . ?
C27 C26 Sm2 78.7(6) . . ?
C25 C26 Sm2 75.8(6) . . ?
C26 C27 C28 109.9(10) . . ?
C26 C27 Sm2 73.4(6) . . ?
C28 C27 Sm2 75.6(6) . . ?
C27 C28 C29 109.4(10) . . ?
C27 C28 Sm2 76.7(6) . . ?
C29 C28 Sm2 74.8(6) . . ?
C33 C37 C36 103.6(9) . . ?
C33 C37 Si5 129.6(8) . . ?
C36 C37 Si5 126.6(8) . . ?
C33 C37 Sm2 74.1(6) . . ?
C36 C37 Sm2 74.5(6) . . ?
Si5 C37 Sm2 120.2(5) . . ?
C34 C33 C37 111.1(9) . . ?
C34 C33 Sm2 75.3(6) . . ?
C37 C33 Sm2 77.2(6) . . ?
C33 C34 C35 107.7(9) . . ?
C33 C34 Sm2 76.7(6) . . ?
C35 C34 Sm2 75.5(6) . . ?
C36 C35 C34 106.9(10) . . ?
C36 C35 Sm2 77.0(6) . . ?
C34 C35 Sm2 75.6(6) . . ?
C35 C36 C37 110.7(10) . . ?
C35 C36 Sm2 74.7(6) . . ?
C37 C36 Sm2 76.8(6) . . ?
C41 C45 C44 106.6(9) . . ?
C41 C45 Si6 127.2(8) . . ?
C44 C45 Si6 125.9(8) . . ?
C41 C45 Sm2 77.2(6) . . ?
C44 C45 Sm2 74.2(6) . . ?
Si6 C45 Sm2 119.6(4) . . ?
C42 C41 C45 108.5(10) . . ?
C42 C41 Sm2 74.3(6) . . ?
C45 C41 Sm2 74.5(5) . . ?
C41 C42 C43 108.8(9) . . ?
C41 C42 Sm2 77.9(6) . . ?
C43 C42 Sm2 75.8(5) . . ?
C44 C43 C42 107.6(9) . . ?
C44 C43 Sm2 74.8(6) . . ?
C42 C43 Sm2 75.7(6) . . ?
C43 C44 C45 108.5(9) . . ?
C43 C44 Sm2 77.0(6) . . ?
C45 C44 Sm2 76.9(6) . . ?
C67 Sm3 C60 108.6(3) . . ?
C67 Sm3 C59 96.4(3) . . ?
C60 Sm3 C59 28.1(3) . . ?
C67 Sm3 C53 103.1(3) . . ?
C60 Sm3 C53 133.8(3) . . ?
C59 Sm3 C53 117.2(3) . . ?
C67 Sm3 C68 28.3(3) . . ?
C60 Sm3 C68 122.4(3) . . ?
C59 Sm3 C68 120.6(3) . . ?
C53 Sm3 C68 101.3(3) . . ?
C67 Sm3 C66 28.4(3) . . ?
C60 Sm3 C66 80.9(3) . . ?
C59 Sm3 C66 74.3(3) . . ?
C53 Sm3 C66 129.1(3) . . ?
C68 Sm3 C66 46.3(3) . . ?
C67 Sm3 C52 83.7(3) . . ?
C60 Sm3 C52 162.1(3) . . ?
C59 Sm3 C52 140.8(3) . . ?
C53 Sm3 C52 28.2(3) . . ?
C68 Sm3 C52 74.5(3) . . ?
C66 Sm3 C52 112.0(3) . . ?
C67 Sm3 C49 128.8(3) . . ?
C60 Sm3 C49 119.6(3) . . ?
C59 Sm3 C49 117.8(3) . . ?
C53 Sm3 C49 28.5(3) . . ?
C68 Sm3 C49 117.4(3) . . ?
C66 Sm3 C49 156.7(3) . . ?
C52 Sm3 C49 45.5(3) . . ?
C67 Sm3 C61 137.4(3) . . ?
C60 Sm3 C61 28.9(3) . . ?
C59 Sm3 C61 47.1(3) . . ?
C53 Sm3 C61 112.7(3) . . ?
C68 Sm3 C61 145.6(3) . . ?
C66 Sm3 C61 109.5(3) . . ?
C52 Sm3 C61 137.6(3) . . ?
C49 Sm3 C61 92.1(3) . . ?
C67 Sm3 C50 121.7(3) . . ?
C60 Sm3 C50 128.1(3) . . ?
C59 Sm3 C50 140.0(3) . . ?
C53 Sm3 C50 47.1(3) . . ?
C68 Sm3 C50 99.4(3) . . ?
C66 Sm3 C50 145.6(3) . . ?
C52 Sm3 C50 45.8(3) . . ?
C49 Sm3 C50 28.1(3) . . ?
C61 Sm3 C50 99.8(3) . . ?
C67 Sm3 C51 93.8(3) . . ?
C60 Sm3 C51 154.5(3) . . ?
C59 Sm3 C51 163.1(3) . . ?
C53 Sm3 C51 46.9(3) . . ?
C68 Sm3 C51 73.2(3) . . ?
C66 Sm3 C51 119.1(3) . . ?
C52 Sm3 C51 27.8(3) . . ?
C49 Sm3 C51 45.9(3) . . ?
C61 Sm3 C51 127.4(3) . . ?
C50 Sm3 C51 27.9(3) . . ?
C67 Sm3 C57 140.8(3) . . ?
C60 Sm3 C57 46.5(3) . . ?
C59 Sm3 C57 46.5(3) . . ?
C53 Sm3 C57 88.2(3) . . ?
C68 Sm3 C57 167.0(3) . . ?
C66 Sm3 C57 120.7(3) . . ?
C52 Sm3 C57 115.9(3) . . ?
C49 Sm3 C57 75.0(3) . . ?
C61 Sm3 C57 28.3(3) . . ?
C50 Sm3 C57 93.6(3) . . ?
C51 Sm3 C57 119.7(3) . . ?
C67 Sm3 C69 47.1(3) . . ?
C60 Sm3 C69 101.4(3) . . ?
C59 Sm3 C69 112.2(3) . . ?
C53 Sm3 C69 124.7(3) . . ?
C68 Sm3 C69 28.3(3) . . ?
C66 Sm3 C69 46.8(3) . . ?
C52 Sm3 C69 96.5(3) . . ?
C49 Sm3 C69 129.7(3) . . ?
C61 Sm3 C69 118.6(3) . . ?
C50 Sm3 C69 103.3(3) . . ?
C51 Sm3 C69 84.6(3) . . ?
C57 Sm3 C69 146.2(3) . . ?
C67 Sm3 C65 45.9(3) . . ?
C60 Sm3 C65 76.8(3) . . ?
C59 Sm3 C65 83.6(3) . . ?
C53 Sm3 C65 146.6(3) . . ?
C68 Sm3 C65 46.0(3) . . ?
C66 Sm3 C65 27.4(3) . . ?
C52 Sm3 C65 120.5(3) . . ?
C49 Sm3 C65 158.1(3) . . ?
C61 Sm3 C65 100.6(3) . . ?
C50 Sm3 C65 130.7(3) . . ?
C51 Sm3 C65 113.1(3) . . ?
C57 Sm3 C65 123.2(3) . . ?
C69 Sm3 C65 28.6(3) . . ?
C67 Sm3 C58 113.5(3) . . ?
C60 Sm3 C58 46.5(3) . . ?
C59 Sm3 C58 28.5(3) . . ?
C53 Sm3 C58 90.3(3) . . ?
C68 Sm3 C58 141.6(3) . . ?
C66 Sm3 C58 98.6(3) . . ?
C52 Sm3 C58 117.0(3) . . ?
C49 Sm3 C58 89.7(3) . . ?
C61 Sm3 C58 46.8(3) . . ?
C50 Sm3 C58 114.7(3) . . ?
C51 Sm3 C58 134.6(3) . . ?
C57 Sm3 C58 27.9(3) . . ?
C69 Sm3 C58 140.6(3) . . ?
C65 Sm3 C58 112.0(3) . . ?
C53 Si7 C54 110.4(5) . . ?
C53 Si7 C56 112.6(5) . . ?
C54 Si7 C56 107.4(5) . . ?
C53 Si7 C55 108.9(5) . . ?
C54 Si7 C55 111.0(5) . . ?
C56 Si7 C55 106.5(5) . . ?
C62 Si8 C61 113.1(5) . . ?
C62 Si8 C64 106.0(5) . . ?
C61 Si8 C64 109.2(5) . . ?
C62 Si8 C63 108.5(5) . . ?
C61 Si8 C63 109.2(5) . . ?
C64 Si8 C63 111.0(5) . . ?
C69 Si9 C71 110.7(6) . . ?
C69 Si9 C70 112.8(5) . . ?
C71 Si9 C70 106.4(6) . . ?
C69 Si9 C72 109.2(5) . . ?
C71 Si9 C72 109.2(7) . . ?
C70 Si9 C72 108.4(6) . . ?
C52 C53 C49 105.0(9) . . ?
C52 C53 Si7 126.7(8) . . ?
C49 C53 Si7 128.2(8) . . ?
C52 C53 Sm3 76.6(5) . . ?
C49 C53 Sm3 76.7(5) . . ?
Si7 C53 Sm3 114.4(4) . . ?
C50 C49 C53 109.5(10) . . ?
C50 C49 Sm3 76.2(6) . . ?
C53 C49 Sm3 74.8(5) . . ?
C51 C50 C49 107.3(9) . . ?
C51 C50 Sm3 76.2(6) . . ?
C49 C50 Sm3 75.7(5) . . ?
C52 C51 C50 107.5(10) . . ?
C52 C51 Sm3 75.4(5) . . ?
C50 C51 Sm3 75.8(6) . . ?
C51 C52 C53 110.6(9) . . ?
C51 C52 Sm3 76.8(6) . . ?
C53 C52 Sm3 75.2(5) . . ?
C57 C61 C60 105.9(9) . . ?
C57 C61 Si8 126.2(8) . . ?
C60 C61 Si8 127.4(8) . . ?
C57 C61 Sm3 76.9(6) . . ?
C60 C61 Sm3 73.9(5) . . ?
Si8 C61 Sm3 121.1(4) . . ?
C58 C57 C61 109.5(9) . . ?
C58 C57 Sm3 76.4(6) . . ?
C61 C57 Sm3 74.8(6) . . ?
C57 C58 C59 106.7(9) . . ?
C57 C58 Sm3 75.6(6) . . ?
C59 C58 Sm3 72.7(6) . . ?
C60 C59 C58 108.7(9) . . ?
C60 C59 Sm3 75.9(6) . . ?
C58 C59 Sm3 78.8(6) . . ?
C59 C60 C61 109.2(9) . . ?
C59 C60 Sm3 76.0(6) . . ?
C61 C60 Sm3 77.2(5) . . ?
C68 C69 C65 104.4(10) . . ?
C68 C69 Si9 128.6(9) . . ?
C65 C69 Si9 127.0(9) . . ?
C68 C69 Sm3 73.7(6) . . ?
C65 C69 Sm3 75.8(6) . . ?
Si9 C69 Sm3 117.6(5) . . ?
C66 C65 C69 109.6(10) . . ?
C66 C65 Sm3 74.5(6) . . ?
C69 C65 Sm3 75.6(6) . . ?
C65 C66 C67 108.3(10) . . ?
C65 C66 Sm3 78.1(6) . . ?
C67 C66 Sm3 73.9(6) . . ?
C68 C67 C66 108.0(10) . . ?
C68 C67 Sm3 77.2(6) . . ?
C66 C67 Sm3 77.7(6) . . ?
C67 C68 C69 109.7(10) . . ?
C67 C68 Sm3 74.5(6) . . ?
C69 C68 Sm3 78.0(6) . . ?
C76 Sm4 C89 165.7(3) . . ?
C76 Sm4 C84 115.6(3) . . ?
C89 Sm4 C84 78.6(3) . . ?
C76 Sm4 C92 120.2(3) . . ?
C89 Sm4 C92 46.0(3) . . ?
C84 Sm4 C92 121.6(3) . . ?
C76 Sm4 C75 28.1(3) . . ?
C89 Sm4 C75 148.6(3) . . ?
C84 Sm4 C75 110.6(3) . . ?
C92 Sm4 C75 110.2(3) . . ?
C76 Sm4 C90 142.7(3) . . ?
C89 Sm4 C90 28.1(3) . . ?
C84 Sm4 C90 95.1(3) . . ?
C92 Sm4 C90 45.8(3) . . ?
C75 Sm4 C90 153.0(3) . . ?
C76 Sm4 C83 121.0(3) . . ?
C89 Sm4 C83 71.9(3) . . ?
C84 Sm4 C83 27.9(3) . . ?
C92 Sm4 C83 117.5(3) . . ?
C75 Sm4 C83 129.7(3) . . ?
C90 Sm4 C83 77.2(3) . . ?
C76 Sm4 C77 28.7(3) . . ?
C89 Sm4 C77 137.8(3) . . ?
C84 Sm4 C77 142.1(3) . . ?
C92 Sm4 C77 96.3(3) . . ?
C75 Sm4 C77 46.9(3) . . ?
C90 Sm4 C77 114.9(3) . . ?
C83 Sm4 C77 135.6(3) . . ?
C76 Sm4 C91 120.1(3) . . ?
C89 Sm4 C91 46.5(3) . . ?
C84 Sm4 C91 122.6(3) . . ?
C92 Sm4 C91 27.8(3) . . ?
C75 Sm4 C91 124.8(3) . . ?
C90 Sm4 C91 28.2(3) . . ?
C83 Sm4 C91 105.1(3) . . ?
C77 Sm4 C91 91.5(3) . . ?
C76 Sm4 C93 141.6(3) . . ?
C89 Sm4 C93 28.6(3) . . ?
C84 Sm4 C93 93.8(3) . . ?
C92 Sm4 C93 28.7(3) . . ?
C75 Sm4 C93 120.2(3) . . ?
C90 Sm4 C93 47.1(3) . . ?
C83 Sm4 C93 96.7(3) . . ?
C77 Sm4 C93 123.4(3) . . ?
C91 Sm4 C93 47.3(3) . . ?
C76 Sm4 C82 94.5(3) . . ?
C89 Sm4 C82 96.8(3) . . ?
C84 Sm4 C82 46.1(3) . . ?
C92 Sm4 C82 138.1(3) . . ?
C75 Sm4 C82 111.2(3) . . ?
C90 Sm4 C82 92.4(3) . . ?
C83 Sm4 C82 28.7(3) . . ?
C77 Sm4 C82 107.1(3) . . ?
C91 Sm4 C82 115.5(3) . . ?
C93 Sm4 C82 124.0(3) . . ?
C76 Sm4 C81 75.4(3) . . ?
C89 Sm4 C81 118.2(3) . . ?
C84 Sm4 C81 45.9(3) . . ?
C92 Sm4 C81 163.9(3) . . ?
C75 Sm4 C81 85.6(3) . . ?
C90 Sm4 C81 119.6(3) . . ?
C83 Sm4 C81 46.4(3) . . ?
C77 Sm4 C81 97.1(3) . . ?
C91 Sm4 C81 142.7(3) . . ?
C93 Sm4 C81 139.4(3) . . ?
C82 Sm4 C81 27.6(3) . . ?
C76 Sm4 C85 87.5(3) . . ?
C89 Sm4 C85 106.7(3) . . ?
C84 Sm4 C85 28.3(3) . . ?
C92 Sm4 C85 146.0(3) . . ?
C75 Sm4 C85 84.5(3) . . ?
C90 Sm4 C85 122.3(3) . . ?
C83 Sm4 C85 46.7(3) . . ?
C77 Sm4 C85 115.0(3) . . ?
C91 Sm4 C85 150.3(3) . . ?
C93 Sm4 C85 117.4(3) . . ?
C82 Sm4 C85 46.1(3) . . ?
C81 Sm4 C85 28.0(3) . . ?
C76 Sm4 C74 46.6(3) . . ?
C89 Sm4 C74 123.9(3) . . ?
C84 Sm4 C74 130.4(3) . . ?
C92 Sm4 C74 82.1(3) . . ?
C75 Sm4 C74 28.1(3) . . ?
C90 Sm4 C74 125.8(3) . . ?
C83 Sm4 C74 155.8(3) . . ?
C77 Sm4 C74 47.0(3) . . ?
C91 Sm4 C74 98.6(3) . . ?
C93 Sm4 C74 95.7(3) . . ?
C82 Sm4 C74 138.9(3) . . ?
C81 Sm4 C74 113.7(3) . . ?
C85 Sm4 C74 109.1(3) . . ?
C76 Sm4 C73 46.6(3) . . ?
C89 Sm4 C73 119.5(3) . . ?
C84 Sm4 C73 156.3(3) . . ?
C92 Sm4 C73 73.6(3) . . ?
C75 Sm4 C73 45.9(3) . . ?
C90 Sm4 C73 107.7(3) . . ?
C83 Sm4 C73 164.4(3) . . ?
C77 Sm4 C73 28.8(3) . . ?
C91 Sm4 C73 79.7(3) . . ?
C93 Sm4 C73 97.3(3) . . ?
C82 Sm4 C73 135.8(3) . . ?
C81 Sm4 C73 121.8(3) . . ?
C85 Sm4 C73 130.0(3) . . ?
C74 Sm4 C73 27.7(3) . . ?
C77 Si10 C80 110.9(5) . . ?
C77 Si10 C78 109.5(5) . . ?
C80 Si10 C78 108.9(5) . . ?
C77 Si10 C79 109.8(5) . . ?
C80 Si10 C79 108.8(5) . . ?
C78 Si10 C79 108.9(5) . . ?
C86 Si11 C85 111.2(5) . . ?
C86 Si11 C88 105.6(5) . . ?
C85 Si11 C88 111.0(5) . . ?
C86 Si11 C87 111.3(5) . . ?
C85 Si11 C87 110.1(5) . . ?
C88 Si11 C87 107.5(5) . . ?
C93 Si12 C95 110.4(5) . . ?
C93 Si12 C96 109.8(5) . . ?
C95 Si12 C96 108.5(6) . . ?
C93 Si12 C94 112.2(5) . . ?
C95 Si12 C94 105.5(5) . . ?
C96 Si12 C94 110.3(5) . . ?
C76 C77 C73 105.9(9) . . ?
C76 C77 Si10 128.9(7) . . ?
C73 C77 Si10 125.1(8) . . ?
C76 C77 Sm4 75.1(6) . . ?
C73 C77 Sm4 77.4(6) . . ?
Si10 C77 Sm4 110.2(4) . . ?
C74 C73 C77 108.9(10) . . ?
C74 C73 Sm4 76.0(6) . . ?
C77 C73 Sm4 73.8(6) . . ?
C73 C74 C75 107.4(10) . . ?
C73 C74 Sm4 76.3(6) . . ?
C75 C74 Sm4 74.1(6) . . ?
C76 C75 C74 109.3(10) . . ?
C76 C75 Sm4 75.5(6) . . ?
C74 C75 Sm4 77.7(6) . . ?
C75 C76 C77 108.5(9) . . ?
C75 C76 Sm4 76.4(6) . . ?
C77 C76 Sm4 76.2(5) . . ?
C81 C85 C84 105.9(9) . . ?
C81 C85 Si11 127.0(8) . . ?
C84 C85 Si11 126.9(8) . . ?
C81 C85 Sm4 75.4(5) . . ?
C84 C85 Sm4 73.8(6) . . ?
Si11 C85 Sm4 120.3(4) . . ?
C82 C81 C85 109.5(10) . . ?
C82 C81 Sm4 76.2(6) . . ?
C85 C81 Sm4 76.6(5) . . ?
C81 C82 C83 108.0(10) . . ?
C81 C82 Sm4 76.2(6) . . ?
C83 C82 Sm4 74.7(5) . . ?
C84 C83 C82 106.4(9) . . ?
C84 C83 Sm4 75.6(6) . . ?
C82 C83 Sm4 76.6(6) . . ?
C83 C84 C85 110.1(10) . . ?
C83 C84 Sm4 76.5(6) . . ?
C85 C84 Sm4 77.9(6) . . ?
C89 C93 C92 103.7(9) . . ?
C89 C93 Si12 129.0(8) . . ?
C92 C93 Si12 127.2(8) . . ?
C89 C93 Sm4 74.7(5) . . ?
C92 C93 Sm4 74.7(6) . . ?
Si12 C93 Sm4 117.5(5) . . ?
C90 C89 C93 109.8(10) . . ?
C90 C89 Sm4 76.3(6) . . ?
C93 C89 Sm4 76.7(6) . . ?
C89 C90 C91 108.6(10) . . ?
C89 C90 Sm4 75.6(6) . . ?
C91 C90 Sm4 76.6(6) . . ?
C92 C91 C90 106.4(10) . . ?
C92 C91 Sm4 75.1(6) . . ?
C90 C91 Sm4 75.2(6) . . ?
C91 C92 C93 111.5(10) . . ?
C91 C92 Sm4 77.1(6) . . ?
C93 C92 Sm4 76.6(6) . . ?
O7 Sm5 O4 147.7(2) . . ?
O7 Sm5 O3 149.7(2) . . ?
O4 Sm5 O3 62.6(2) . . ?
O7 Sm5 O5 82.9(2) . . ?
O4 Sm5 O5 114.8(2) . . ?
O3 Sm5 O5 79.2(2) . . ?
O7 Sm5 O1 89.9(2) . . ?
O4 Sm5 O1 101.7(2) . . ?
O3 Sm5 O1 78.9(2) . . ?
O5 Sm5 O1 121.2(2) . . ?
O7 Sm5 O2 82.5(2) . . ?
O4 Sm5 O2 78.4(2) . . ?
O3 Sm5 O2 113.7(2) . . ?
O5 Sm5 O2 165.5(2) . . ?
O1 Sm5 O2 58.4(2) . . ?
O7 Sm5 O6 85.7(2) . . ?
O4 Sm5 O6 81.8(2) . . ?
O3 Sm5 O6 105.2(2) . . ?
O5 Sm5 O6 58.8(2) . . ?
O1 Sm5 O6 175.6(2) . . ?
O2 Sm5 O6 120.3(2) . . ?
O7 Sm5 N1 88.4(2) . . ?
O4 Sm5 N1 123.7(2) . . ?
O3 Sm5 N1 61.4(2) . . ?
O5 Sm5 N1 59.7(2) . . ?
O1 Sm5 N1 61.8(2) . . ?
O2 Sm5 N1 119.3(2) . . ?
O6 Sm5 N1 118.6(2) . . ?
O7 Sm5 N2 85.8(2) . . ?
O4 Sm5 N2 62.1(2) . . ?
O3 Sm5 N2 124.3(2) . . ?
O5 Sm5 N2 119.6(2) . . ?
O1 Sm5 N2 117.9(2) . . ?
O2 Sm5 N2 59.6(2) . . ?
O6 Sm5 N2 61.3(2) . . ?
N1 Sm5 N2 174.2(2) . . ?
C118 O7 C115 109.0(8) . . ?
C118 O7 Sm5 129.9(6) . . ?
C115 O7 Sm5 120.5(6) . . ?
C98 O1 C99 113.5(8) . . ?
C98 O1 Sm5 123.1(6) . . ?
C99 O1 Sm5 113.2(6) . . ?
C100 O2 C101 111.0(8) . . ?
C100 O2 Sm5 124.3(6) . . ?
C101 O2 Sm5 124.7(6) . . ?
C104 O3 C105 111.8(8) . . ?
C104 O3 Sm5 115.0(6) . . ?
C105 O3 Sm5 114.9(6) . . ?
C106 O4 C107 114.0(7) . . ?
C106 O4 Sm5 116.6(6) . . ?
C107 O4 Sm5 113.9(5) . . ?
C110 O5 C111 110.5(8) . . ?
C110 O5 Sm5 125.5(6) . . ?
C111 O5 Sm5 124.0(6) . . ?
C113 O6 C112 111.1(7) . . ?
C113 O6 Sm5 121.0(6) . . ?
C112 O6 Sm5 111.2(5) . . ?
C109 N1 C103 113.8(9) . . ?
C109 N1 C97 107.8(8) . . ?
C103 N1 C97 110.4(8) . . ?
C109 N1 Sm5 104.1(6) . . ?
C103 N1 Sm5 112.3(6) . . ?
C97 N1 Sm5 108.1(6) . . ?
C102 N2 C108 111.8(8) . . ?
C102 N2 C114 109.6(8) . . ?
C108 N2 C114 109.5(8) . . ?
C102 N2 Sm5 104.6(6) . . ?
C108 N2 Sm5 112.1(6) . . ?
C114 N2 Sm5 109.1(6) . . ?
N1 C97 C98 111.6(8) . . ?
O1 C98 C97 107.2(8) . . ?
O1 C99 C100 106.8(9) . . ?
O2 C100 C99 107.9(9) . . ?
O2 C101 C102 109.9(8) . . ?
N2 C102 C101 112.9(8) . . ?
N1 C103 C104 114.9(9) . . ?
O3 C104 C103 107.7(8) . . ?
O3 C105 C106 108.5(9) . . ?
O4 C106 C105 109.1(8) . . ?
O4 C107 C108 110.5(8) . . ?
N2 C108 C107 113.3(8) . . ?
N1 C109 C110 112.3(9) . . ?
O5 C110 C109 107.1(9) . . ?
O5 C111 C112 107.3(8) . . ?
O6 C112 C111 106.3(8) . . ?
O6 C113 C114 106.7(8) . . ?
C113 C114 N2 111.6(8) . . ?
O7 C115 C116 105.8(9) . . ?
C117 C116 C115 105.5(10) . . ?
C116 C117 C118 100.9(10) . . ?
O7 C118 C117 105.5(9) . . ?
O14 Sm6 O10 147.4(2) . . ?
O14 Sm6 O11 149.4(2) . . ?
O10 Sm6 O11 63.0(2) . . ?
O14 Sm6 O13 89.8(2) . . ?
O10 Sm6 O13 104.2(2) . . ?
O11 Sm6 O13 81.0(2) . . ?
O14 Sm6 O8 85.7(2) . . ?
O10 Sm6 O8 80.0(2) . . ?
O11 Sm6 O8 102.6(2) . . ?
O13 Sm6 O8 175.5(2) . . ?
O14 Sm6 O12 84.9(2) . . ?
O10 Sm6 O12 78.2(2) . . ?
O11 Sm6 O12 113.7(2) . . ?
O13 Sm6 O12 58.2(2) . . ?
O8 Sm6 O12 121.7(2) . . ?
O14 Sm6 O9 80.1(2) . . ?
O10 Sm6 O9 115.2(2) . . ?
O11 Sm6 O9 79.8(2) . . ?
O13 Sm6 O9 120.8(2) . . ?
O8 Sm6 O9 57.9(2) . . ?
O12 Sm6 O9 165.0(2) . . ?
O14 Sm6 N4 88.1(2) . . ?
O10 Sm6 N4 124.5(2) . . ?
O11 Sm6 N4 61.8(2) . . ?
O13 Sm6 N4 61.9(2) . . ?
O8 Sm6 N4 117.3(2) . . ?
O12 Sm6 N4 119.7(2) . . ?
O9 Sm6 N4 59.6(2) . . ?
O14 Sm6 N3 86.4(2) . . ?
O10 Sm6 N3 61.0(2) . . ?
O11 Sm6 N3 123.6(2) . . ?
O13 Sm6 N3 118.0(2) . . ?
O8 Sm6 N3 62.3(2) . . ?
O12 Sm6 N3 59.8(2) . . ?
O9 Sm6 N3 119.3(2) . . ?
N4 Sm6 N3 174.6(2) . . ?
C121 O8 C120 112.2(8) . . ?
C121 O8 Sm6 113.7(6) . . ?
C120 O8 Sm6 120.0(6) . . ?
C123 O9 C122 112.2(8) . . ?
C123 O9 Sm6 124.7(6) . . ?
C122 O9 Sm6 122.9(6) . . ?
C126 O10 C127 111.8(8) . . ?
C126 O10 Sm6 116.1(6) . . ?
C127 O10 Sm6 115.7(6) . . ?
C128 O11 C129 112.4(7) . . ?
C128 O11 Sm6 114.0(5) . . ?
C129 O11 Sm6 113.0(5) . . ?
C132 O12 C133 112.8(9) . . ?
C132 O12 Sm6 123.3(6) . . ?
C133 O12 Sm6 123.5(6) . . ?
C134 O13 C135 111.3(8) . . ?
C134 O13 Sm6 113.9(6) . . ?
C135 O13 Sm6 120.3(6) . . ?
C140 O14 C137 106.5(8) . . ?
C140 O14 Sm6 124.3(6) . . ?
C137 O14 Sm6 128.8(6) . . ?
C131 N3 C125 111.6(9) . . ?
C131 N3 C119 108.4(8) . . ?
C125 N3 C119 111.0(9) . . ?
C131 N3 Sm6 104.4(6) . . ?
C125 N3 Sm6 113.9(6) . . ?
C119 N3 Sm6 107.2(6) . . ?
C124 N4 C136 107.3(8) . . ?
C124 N4 C130 111.2(9) . . ?
C136 N4 C130 109.5(7) . . ?
C124 N4 Sm6 105.7(6) . . ?
C136 N4 Sm6 109.5(6) . . ?
C130 N4 Sm6 113.4(6) . . ?
C120 C119 N3 111.1(9) . . ?
O8 C120 C119 107.0(9) . . ?
O8 C121 C122 106.8(8) . . ?
O9 C122 C121 108.4(8) . . ?
O9 C123 C124 108.4(9) . . ?
N4 C124 C123 112.4(9) . . ?
N3 C125 C126 113.6(10) . . ?
O10 C126 C125 108.1(9) . . ?
O10 C127 C128 107.2(8) . . ?
O11 C128 C127 108.3(9) . . ?
O11 C129 C130 109.0(8) . . ?
C129 C130 N4 112.6(8) . . ?
N3 C131 C132 113.1(9) . . ?
O12 C132 C131 109.9(9) . . ?
O12 C133 C134 107.7(9) . . ?
O13 C134 C133 105.7(9) . . ?
O13 C135 C136 107.2(8) . . ?
C135 C136 N4 111.1(9) . . ?
O14 C137 C138 104.2(9) . . ?
C141 C138 C137 105.8(11) . . ?
C137 C138 C139 99.6(13) . . ?
O14 C140 C139 110.4(13) . . ?
O14 C140 C141 105.9(12) . . ?
C140 C139 C138 103.5(17) . . ?
C140 C141 C138 104.7(14) . . ?
O1S C1S C4S 112.0(11) . . ?
C1S O1S C2S 106.8(10) . . ?
C3S C2S O1S 104.2(10) . . ?
C2S C3S C4S 102.5(10) . . ?
C1S C4S C3S 103.4(10) . . ?
C5S O2S C8S 108.4(11) . . ?
O2S C5S C6S 105.3(10) . . ?
C7S C6S C5S 100.7(11) . . ?
C8S C7S C6S 103.5(12) . . ?
O2S C8S C7S 108.0(12) . . ?
C12S O3S C9S 108.9(9) . . ?
O3S C9S C10S 107.3(10) . . ?
C11S C10S C9S 101.1(10) . . ?
C12S C11S C10S 102.9(10) . . ?
O3S C12S C11S 104.5(10) . . ?
C16S O4S C13S 106.1(10) . . ?
O4S C13S C14S 104.4(10) . . ?
C13S C14S C15S 105.2(11) . . ?
C16S C15S C14S 101.0(11) . . ?
O4S C16S C15S 110.5(11) . . ?
C17S O5S C20S 108.7(9) . . ?
O5S C17S C18S 109.3(11) . . ?
C17S C18S C19S 102.5(10) . . ?
C20S C19S C18S 102.3(10) . . ?
O5S C20S C19S 104.4(9) . . ?
C21S O6S C24S 108.9(8) . . ?
O6S C21S C22S 110.8(11) . . ?
C21S C22S C23S 106.8(12) . . ?
C22S C23S C24S 103.9(10) . . ?
O6S C24S C23S 106.8(9) . . ?
C25S O7S C28S 111.5(11) . . ?
O7S C25S C26S 106.8(11) . . ?
C27S C26S C25S 99.4(11) . . ?
C26S C27S C28S 106.7(13) . . ?
O7S C28S C27S 101.2(13) . . ?
C32S O8S C29S 107.4(10) . . ?
O8S C29S C30S 106.7(11) . . ?
C31S C30S C29S 104.5(12) . . ?
C32S C31S C30S 102.7(13) . . ?
O8S C32S C31S 110.8(14) . . ?

_refine_diff_density_max         2.660
_refine_diff_density_min         -1.384
_refine_diff_density_rms         0.179

