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

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

data_mr18
_database_code_depnum_ccdc_archive 'CCDC 1855352'
_audit_update_record             
;
2018-07-12 deposited with the CCDC.
2018-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H69 La'
_chemical_formula_weight         676.85

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'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   10.4567(5)
_cell_length_b                   10.5827(5)
_cell_length_c                   20.0128(9)
_cell_angle_alpha                78.364(4)
_cell_angle_beta                 87.397(4)
_cell_angle_gamma                61.049(5)
_cell_volume                     1894.51(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14645
_cell_measurement_theta_min      2.5090
_cell_measurement_theta_max      24.8090

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             720
_exptl_absorpt_coefficient_mu    1.150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.96804
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1419
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            112554
_diffrn_reflns_av_R_equivalents  0.0919
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         30.03
_reflns_number_total             10931
_reflns_number_gt                9485
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_data_reduction        
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97

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

 For the pentadienyl ligands, the CH2 and CH hydrogens were refined freely
 (but with C-H distance restraints). Methyls were refined as idealised
 rigid groups allowed to rotate but not tip.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0227P)²+1.6707P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10931
_refine_ls_number_parameters     439
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.0734
_refine_ls_wR_factor_gt          0.0692
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.756352(15) 0.608103(15) 0.750304(7) 0.01022(4) Uani 1 1 d . . .
C101 C 0.8871(3) 0.3907(3) 0.66778(14) 0.0214(5) Uani 1 1 d D . .
H10B H 0.966(3) 0.393(3) 0.6933(14) 0.027(8) Uiso 1 1 d D . .
H10A H 0.902(3) 0.397(3) 0.6177(8) 0.032(9) Uiso 1 1 d D . .
C102 C 0.7851(3) 0.3544(3) 0.69710(13) 0.0166(5) Uani 1 1 d . . .
C103 C 0.7571(3) 0.3383(3) 0.76823(12) 0.0137(5) Uani 1 1 d D . .
H103 H 0.676(3) 0.328(3) 0.7796(15) 0.026(8) Uiso 1 1 d D . .
C104 C 0.8493(3) 0.3059(3) 0.82693(13) 0.0181(5) Uani 1 1 d . . .
C105 C 0.9697(3) 0.3258(3) 0.82662(14) 0.0222(6) Uani 1 1 d D . .
H10D H 1.019(3) 0.350(3) 0.7854(11) 0.026(8) Uiso 1 1 d D . .
H10C H 1.028(3) 0.301(3) 0.8703(11) 0.036(9) Uiso 1 1 d D . .
C106 C 0.6939(3) 0.3249(3) 0.64907(13) 0.0173(5) Uani 1 1 d . . .
C107 C 0.6479(3) 0.4342(3) 0.57983(13) 0.0262(6) Uani 1 1 d . . .
H10E H 0.5918 0.4107 0.5513 0.039 Uiso 1 1 calc R . .
H10F H 0.7354 0.4266 0.5569 0.039 Uiso 1 1 calc R . .
H10G H 0.5871 0.5349 0.5872 0.039 Uiso 1 1 calc R . .
C108 C 0.7958(3) 0.1688(3) 0.63659(16) 0.0314(7) Uani 1 1 d . . .
H10H H 0.8308 0.0988 0.6805 0.047 Uiso 1 1 calc R . .
H10I H 0.8795 0.1675 0.6120 0.047 Uiso 1 1 calc R . .
H10J H 0.7419 0.1407 0.6093 0.047 Uiso 1 1 calc R . .
C109 C 0.5562(3) 0.3262(3) 0.67870(14) 0.0256(6) Uani 1 1 d . . .
H10K H 0.4930 0.4213 0.6916 0.038 Uiso 1 1 calc R . .
H10L H 0.5838 0.2466 0.7192 0.038 Uiso 1 1 calc R . .
H10M H 0.5034 0.3116 0.6444 0.038 Uiso 1 1 calc R . .
C110 C 0.8130(3) 0.2367(3) 0.89604(12) 0.0174(5) Uani 1 1 d . . .
C111 C 0.6524(3) 0.2733(3) 0.90149(14) 0.0247(6) Uani 1 1 d . . .
H11A H 0.6238 0.2411 0.8649 0.037 Uiso 1 1 calc R . .
H11B H 0.5902 0.3800 0.8971 0.037 Uiso 1 1 calc R . .
H11C H 0.6406 0.2221 0.9459 0.037 Uiso 1 1 calc R . .
C112 C 0.8549(3) 0.2801(3) 0.95714(13) 0.0283(6) Uani 1 1 d . . .
H11D H 0.8232 0.2406 0.9992 0.042 Uiso 1 1 calc R . .
H11E H 0.8069 0.3879 0.9502 0.042 Uiso 1 1 calc R . .
H11F H 0.9614 0.2395 0.9609 0.042 Uiso 1 1 calc R . .
C113 C 0.9050(3) 0.0687(3) 0.90240(16) 0.0321(7) Uani 1 1 d . . .
H11G H 1.0091 0.0407 0.9012 0.048 Uiso 1 1 calc R . .
H11H H 0.8769 0.0400 0.8643 0.048 Uiso 1 1 calc R . .
H11I H 0.8877 0.0184 0.9457 0.048 Uiso 1 1 calc R . .
C201 C 0.4682(3) 0.6944(3) 0.69875(14) 0.0214(5) Uani 1 1 d D . .
H20A H 0.436(3) 0.675(3) 0.6575(10) 0.015(7) Uiso 1 1 d D . .
H20B H 0.492(3) 0.608(3) 0.7371(12) 0.038(9) Uiso 1 1 d D . .
C202 C 0.4526(3) 0.8292(3) 0.70165(13) 0.0181(5) Uani 1 1 d . . .
C203 C 0.4952(3) 0.8649(3) 0.75925(13) 0.0151(5) Uani 1 1 d D . .
H203 H 0.485(3) 0.958(2) 0.7505(13) 0.011(6) Uiso 1 1 d D . .
C204 C 0.5201(3) 0.7945(3) 0.83003(13) 0.0184(5) Uani 1 1 d . . .
C205 C 0.5574(3) 0.6495(3) 0.85535(14) 0.0204(5) Uani 1 1 d D . .
H20C H 0.561(3) 0.571(3) 0.8328(14) 0.025(8) Uiso 1 1 d D . .
H20D H 0.574(3) 0.604(3) 0.9062(8) 0.033(9) Uiso 1 1 d D . .
C206 C 0.3759(3) 0.9572(3) 0.63841(13) 0.0187(5) Uani 1 1 d . . .
C207 C 0.2120(3) 1.0197(3) 0.64813(16) 0.0319(7) Uani 1 1 d . . .
H20E H 0.1566 1.1029 0.6103 0.048 Uiso 1 1 calc R . .
H20F H 0.1893 1.0535 0.6915 0.048 Uiso 1 1 calc R . .
H20G H 0.1850 0.9428 0.6489 0.048 Uiso 1 1 calc R . .
C208 C 0.4119(3) 0.9016(3) 0.57133(14) 0.0270(6) Uani 1 1 d . . .
H20H H 0.3712 0.8360 0.5698 0.041 Uiso 1 1 calc R . .
H20I H 0.5184 0.8474 0.5686 0.041 Uiso 1 1 calc R . .
H20J H 0.3692 0.9858 0.5327 0.041 Uiso 1 1 calc R . .
C209 C 0.4118(3) 1.0835(3) 0.63194(15) 0.0287(6) Uani 1 1 d . . .
H20K H 0.3612 1.1576 0.5904 0.043 Uiso 1 1 calc R . .
H20L H 0.5177 1.0445 0.6293 0.043 Uiso 1 1 calc R . .
H20M H 0.3795 1.1291 0.6719 0.043 Uiso 1 1 calc R . .
C210 C 0.4975(3) 0.8917(3) 0.88285(13) 0.0180(5) Uani 1 1 d . . .
C211 C 0.5152(3) 1.0276(3) 0.85590(15) 0.0267(6) Uani 1 1 d . . .
H21A H 0.5021 1.0805 0.8928 0.040 Uiso 1 1 calc R . .
H21B H 0.4415 1.0927 0.8184 0.040 Uiso 1 1 calc R . .
H21C H 0.6133 0.9969 0.8391 0.040 Uiso 1 1 calc R . .
C212 C 0.3373(3) 0.9467(3) 0.90172(15) 0.0272(6) Uani 1 1 d . . .
H21D H 0.3227 0.8619 0.9204 0.041 Uiso 1 1 calc R . .
H21E H 0.2718 1.0057 0.8608 0.041 Uiso 1 1 calc R . .
H21F H 0.3155 1.0076 0.9360 0.041 Uiso 1 1 calc R . .
C213 C 0.5987(3) 0.8047(3) 0.94785(13) 0.0258(6) Uani 1 1 d . . .
H21G H 0.7009 0.7587 0.9355 0.039 Uiso 1 1 calc R . .
H21H H 0.5757 0.7281 0.9712 0.039 Uiso 1 1 calc R . .
H21I H 0.5841 0.8719 0.9783 0.039 Uiso 1 1 calc R . .
C301 C 0.7942(3) 0.8123(3) 0.64742(14) 0.0221(6) Uani 1 1 d D . .
H30A H 0.745(3) 0.860(3) 0.6001(9) 0.024(8) Uiso 1 1 d D . .
H30B H 0.732(3) 0.866(3) 0.6825(13) 0.032(9) Uiso 1 1 d D . .
C302 C 0.9366(3) 0.7013(3) 0.65796(13) 0.0185(5) Uani 1 1 d . . .
C303 C 1.0143(3) 0.6233(3) 0.72294(12) 0.0147(5) Uani 1 1 d D . .
H303 H 1.103(2) 0.543(2) 0.7212(13) 0.011(6) Uiso 1 1 d D . .
C304 C 0.9894(3) 0.6644(3) 0.78845(13) 0.0180(5) Uani 1 1 d . . .
C305 C 0.8609(3) 0.7728(3) 0.80622(14) 0.0212(5) Uani 1 1 d D . .
H30C H 0.854(3) 0.791(3) 0.8538(9) 0.023(8) Uiso 1 1 d D . .
H30D H 0.770(2) 0.854(3) 0.7780(14) 0.034(9) Uiso 1 1 d D . .
C306 C 1.0242(3) 0.6596(3) 0.59388(13) 0.0194(5) Uani 1 1 d . . .
C307 C 0.9278(4) 0.6823(3) 0.53248(14) 0.0347(7) Uani 1 1 d . . .
H30E H 0.9895 0.6462 0.4949 0.052 Uiso 1 1 calc R . .
H30F H 0.8582 0.7876 0.5177 0.052 Uiso 1 1 calc R . .
H30G H 0.8740 0.6276 0.5455 0.052 Uiso 1 1 calc R . .
C308 C 1.1500(3) 0.5001(3) 0.60446(14) 0.0272(6) Uani 1 1 d . . .
H30H H 1.1982 0.4827 0.5615 0.041 Uiso 1 1 calc R . .
H30I H 1.1110 0.4319 0.6187 0.041 Uiso 1 1 calc R . .
H30J H 1.2211 0.4840 0.6399 0.041 Uiso 1 1 calc R . .
C309 C 1.0904(5) 0.7625(4) 0.57652(19) 0.0507(10) Uani 1 1 d . . .
H30K H 1.1563 0.7446 0.6148 0.076 Uiso 1 1 calc R . .
H30L H 1.0118 0.8652 0.5682 0.076 Uiso 1 1 calc R . .
H30M H 1.1454 0.7434 0.5354 0.076 Uiso 1 1 calc R . .
C310 C 1.1194(3) 0.5833(3) 0.84312(13) 0.0187(5) Uani 1 1 d . . .
C311 C 1.1794(3) 0.6900(3) 0.84327(16) 0.0311(7) Uani 1 1 d . . .
H31A H 1.2655 0.6424 0.8754 0.047 Uiso 1 1 calc R . .
H31B H 1.1039 0.7794 0.8573 0.047 Uiso 1 1 calc R . .
H31C H 1.2071 0.7164 0.7972 0.047 Uiso 1 1 calc R . .
C312 C 1.2454(3) 0.4387(3) 0.82903(15) 0.0279(6) Uani 1 1 d . . .
H31D H 1.3202 0.3927 0.8669 0.042 Uiso 1 1 calc R . .
H31E H 1.2886 0.4593 0.7865 0.042 Uiso 1 1 calc R . .
H31F H 1.2081 0.3717 0.8246 0.042 Uiso 1 1 calc R . .
C313 C 1.0689(3) 0.5500(3) 0.91458(13) 0.0258(6) Uani 1 1 d . . .
H31G H 1.0182 0.4930 0.9136 0.039 Uiso 1 1 calc R . .
H31H H 1.0021 0.6429 0.9285 0.039 Uiso 1 1 calc R . .
H31I H 1.1542 0.4929 0.9473 0.039 Uiso 1 1 calc R . .


_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
La1 C203 2.801(2) . ?
La1 C103 2.801(2) . ?
La1 C303 2.802(2) . ?
La1 C301 2.833(3) . ?
La1 C205 2.834(3) . ?
La1 C101 2.859(3) . ?
La1 C201 2.866(3) . ?
La1 C305 2.868(3) . ?
La1 C105 2.873(3) . ?
La1 C304 2.939(2) . ?
La1 C104 2.945(2) . ?
La1 C202 2.946(2) . ?
La1 C302 2.948(3) . ?
La1 C204 2.955(2) . ?
La1 C102 2.962(2) . ?
C101 C102 1.370(4) . ?
C102 C103 1.433(3) . ?
C102 C106 1.556(3) . ?
C103 C104 1.431(3) . ?
C104 C105 1.372(4) . ?
C104 C110 1.551(3) . ?
C106 C109 1.527(4) . ?
C106 C107 1.538(4) . ?
C106 C108 1.538(4) . ?
C110 C111 1.534(4) . ?
C110 C113 1.538(4) . ?
C110 C112 1.539(4) . ?
C201 C202 1.368(4) . ?
C202 C203 1.433(3) . ?
C202 C206 1.558(3) . ?
C203 C204 1.432(3) . ?
C204 C205 1.374(4) . ?
C204 C210 1.553(3) . ?
C206 C207 1.528(4) . ?
C206 C208 1.532(4) . ?
C206 C209 1.536(4) . ?
C210 C211 1.526(4) . ?
C210 C213 1.536(4) . ?
C210 C212 1.541(4) . ?
C301 C302 1.370(4) . ?
C302 C303 1.430(3) . ?
C302 C306 1.552(3) . ?
C303 C304 1.437(3) . ?
C304 C305 1.370(4) . ?
C304 C310 1.552(3) . ?
C306 C309 1.530(4) . ?
C306 C307 1.531(4) . ?
C306 C308 1.534(4) . ?
C310 C312 1.531(4) . ?
C310 C313 1.535(4) . ?
C310 C311 1.536(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C203 La1 C103 119.66(7) . . ?
C203 La1 C303 119.77(7) . . ?
C103 La1 C303 120.57(7) . . ?
C203 La1 C301 80.61(8) . . ?
C103 La1 C301 140.20(8) . . ?
C303 La1 C301 52.54(7) . . ?
C203 La1 C205 52.58(7) . . ?
C103 La1 C205 81.66(7) . . ?
C303 La1 C205 138.56(8) . . ?
C301 La1 C205 131.61(8) . . ?
C203 La1 C101 140.91(8) . . ?
C103 La1 C101 52.31(7) . . ?
C303 La1 C101 80.75(8) . . ?
C301 La1 C101 89.74(8) . . ?
C205 La1 C101 133.26(8) . . ?
C203 La1 C201 52.14(8) . . ?
C103 La1 C201 77.21(7) . . ?
C303 La1 C201 145.81(8) . . ?
C301 La1 C201 94.50(8) . . ?
C205 La1 C201 67.98(8) . . ?
C101 La1 C201 91.54(8) . . ?
C203 La1 C305 78.28(8) . . ?
C103 La1 C305 144.87(7) . . ?
C303 La1 C305 52.17(7) . . ?
C301 La1 C305 67.92(8) . . ?
C205 La1 C305 88.90(8) . . ?
C101 La1 C305 132.51(8) . . ?
C201 La1 C305 129.92(8) . . ?
C203 La1 C105 143.85(8) . . ?
C103 La1 C105 52.10(7) . . ?
C303 La1 C105 79.38(8) . . ?
C301 La1 C105 130.01(8) . . ?
C205 La1 C105 92.25(8) . . ?
C101 La1 C105 67.41(8) . . ?
C201 La1 C105 128.20(8) . . ?
C305 La1 C105 94.93(8) . . ?
C203 La1 C304 104.90(7) . . ?
C103 La1 C304 128.57(7) . . ?
C303 La1 C304 28.87(7) . . ?
C301 La1 C304 67.28(8) . . ?
C205 La1 C304 109.69(8) . . ?
C101 La1 C304 105.96(8) . . ?
C201 La1 C304 154.14(8) . . ?
C305 La1 C304 27.26(7) . . ?
C105 La1 C304 76.93(7) . . ?
C203 La1 C104 127.51(7) . . ?
C103 La1 C104 28.70(7) . . ?
C303 La1 C104 105.94(7) . . ?
C301 La1 C104 151.72(8) . . ?
C205 La1 C104 76.45(7) . . ?
C101 La1 C104 66.69(7) . . ?
C201 La1 C104 101.24(8) . . ?
C305 La1 C104 116.17(7) . . ?
C105 La1 C104 27.26(7) . . ?
C304 La1 C104 103.12(7) . . ?
C203 La1 C202 28.75(7) . . ?
C103 La1 C202 103.87(7) . . ?
C303 La1 C202 128.87(7) . . ?
C301 La1 C202 77.45(7) . . ?
C205 La1 C202 67.09(7) . . ?
C101 La1 C202 112.19(8) . . ?
C201 La1 C202 27.19(7) . . ?
C305 La1 C202 103.33(8) . . ?
C105 La1 C202 151.75(8) . . ?
C304 La1 C202 127.08(7) . . ?
C104 La1 C202 124.86(7) . . ?
C203 La1 C302 106.57(7) . . ?
C103 La1 C302 126.41(7) . . ?
C303 La1 C302 28.67(7) . . ?
C301 La1 C302 27.32(7) . . ?
C205 La1 C302 151.73(7) . . ?
C101 La1 C302 74.98(7) . . ?
C201 La1 C302 117.17(8) . . ?
C305 La1 C302 66.28(7) . . ?
C105 La1 C302 102.73(8) . . ?
C304 La1 C302 52.54(7) . . ?
C104 La1 C302 125.69(7) . . ?
C202 La1 C302 104.28(7) . . ?
C203 La1 C204 28.64(7) . . ?
C103 La1 C204 107.37(7) . . ?
C303 La1 C204 124.98(7) . . ?
C301 La1 C204 104.32(8) . . ?
C205 La1 C204 27.35(7) . . ?
C101 La1 C204 154.21(8) . . ?
C201 La1 C204 66.25(8) . . ?
C305 La1 C204 73.25(7) . . ?
C105 La1 C204 115.30(8) . . ?
C304 La1 C204 99.45(7) . . ?
C104 La1 C204 103.49(7) . . ?
C202 La1 C204 52.32(7) . . ?
C302 La1 C204 125.94(7) . . ?
C203 La1 C102 126.28(7) . . ?
C103 La1 C102 28.62(7) . . ?
C303 La1 C102 106.78(7) . . ?
C301 La1 C102 111.58(8) . . ?
C205 La1 C102 106.44(7) . . ?
C101 La1 C102 27.15(7) . . ?
C201 La1 C102 74.39(7) . . ?
C305 La1 C102 155.44(7) . . ?
C105 La1 C102 66.01(7) . . ?
C304 La1 C102 128.43(7) . . ?
C104 La1 C102 52.20(7) . . ?
C202 La1 C102 100.34(7) . . ?
C302 La1 C102 101.55(7) . . ?
C204 La1 C102 127.96(7) . . ?
C102 C101 La1 80.62(15) . . ?
C101 C102 C103 125.8(2) . . ?
C101 C102 C106 117.0(2) . . ?
C103 C102 C106 117.2(2) . . ?
C101 C102 La1 72.22(15) . . ?
C103 C102 La1 69.43(13) . . ?
C106 C102 La1 137.32(16) . . ?
C104 C103 C102 130.3(2) . . ?
C104 C103 La1 81.23(14) . . ?
C102 C103 La1 81.95(14) . . ?
C105 C104 C103 125.5(2) . . ?
C105 C104 C110 117.6(2) . . ?
C103 C104 C110 116.9(2) . . ?
C105 C104 La1 73.45(15) . . ?
C103 C104 La1 70.07(13) . . ?
C110 C104 La1 135.41(16) . . ?
C104 C105 La1 79.29(15) . . ?
C109 C106 C107 107.6(2) . . ?
C109 C106 C108 107.3(2) . . ?
C107 C106 C108 108.6(2) . . ?
C109 C106 C102 115.1(2) . . ?
C107 C106 C102 112.4(2) . . ?
C108 C106 C102 105.6(2) . . ?
C111 C110 C113 107.2(2) . . ?
C111 C110 C112 107.3(2) . . ?
C113 C110 C112 109.1(2) . . ?
C111 C110 C104 115.2(2) . . ?
C113 C110 C104 105.6(2) . . ?
C112 C110 C104 112.2(2) . . ?
C202 C201 La1 79.64(15) . . ?
C201 C202 C203 125.5(2) . . ?
C201 C202 C206 117.6(2) . . ?
C203 C202 C206 116.9(2) . . ?
C201 C202 La1 73.17(15) . . ?
C203 C202 La1 70.00(13) . . ?
C206 C202 La1 136.21(16) . . ?
C204 C203 C202 130.5(2) . . ?
C204 C203 La1 81.67(14) . . ?
C202 C203 La1 81.26(14) . . ?
C205 C204 C203 125.6(2) . . ?
C205 C204 C210 117.1(2) . . ?
C203 C204 C210 117.2(2) . . ?
C205 C204 La1 71.41(15) . . ?
C203 C204 La1 69.69(13) . . ?
C210 C204 La1 138.93(16) . . ?
C204 C205 La1 81.24(15) . . ?
C207 C206 C208 109.5(2) . . ?
C207 C206 C209 108.0(2) . . ?
C208 C206 C209 107.5(2) . . ?
C207 C206 C202 105.1(2) . . ?
C208 C206 C202 111.8(2) . . ?
C209 C206 C202 114.9(2) . . ?
C211 C210 C213 107.7(2) . . ?
C211 C210 C212 107.3(2) . . ?
C213 C210 C212 109.0(2) . . ?
C211 C210 C204 115.0(2) . . ?
C213 C210 C204 112.7(2) . . ?
C212 C210 C204 104.8(2) . . ?
C302 C301 La1 81.00(15) . . ?
C301 C302 C303 125.9(2) . . ?
C301 C302 C306 117.4(2) . . ?
C303 C302 C306 116.6(2) . . ?
C301 C302 La1 71.67(15) . . ?
C303 C302 La1 69.99(14) . . ?
C306 C302 La1 138.33(16) . . ?
C302 C303 C304 130.6(2) . . ?
C302 C303 La1 81.34(14) . . ?
C304 C303 La1 80.87(14) . . ?
C305 C304 C303 125.3(2) . . ?
C305 C304 C310 116.9(2) . . ?
C303 C304 C310 117.8(2) . . ?
C305 C304 La1 73.50(15) . . ?
C303 C304 La1 70.25(14) . . ?
C310 C304 La1 134.24(17) . . ?
C304 C305 La1 79.24(15) . . ?
C309 C306 C307 109.2(3) . . ?
C309 C306 C308 107.9(3) . . ?
C307 C306 C308 106.6(2) . . ?
C309 C306 C302 105.3(2) . . ?
C307 C306 C302 112.9(2) . . ?
C308 C306 C302 114.8(2) . . ?
C312 C310 C313 107.9(2) . . ?
C312 C310 C311 107.8(2) . . ?
C313 C310 C311 108.6(2) . . ?
C312 C310 C304 114.9(2) . . ?
C313 C310 C304 111.5(2) . . ?
C311 C310 C304 105.8(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C203 La1 C101 C102 -69.9(2) . . . . ?
C103 La1 C101 C102 22.45(14) . . . . ?
C303 La1 C101 C102 163.43(17) . . . . ?
C301 La1 C101 C102 -144.56(16) . . . . ?
C205 La1 C101 C102 10.6(2) . . . . ?
C201 La1 C101 C102 -50.06(16) . . . . ?
C305 La1 C101 C102 156.38(15) . . . . ?
C105 La1 C101 C102 81.16(16) . . . . ?
C304 La1 C101 C102 149.21(15) . . . . ?
C104 La1 C101 C102 51.52(15) . . . . ?
C202 La1 C101 C102 -68.24(17) . . . . ?
C302 La1 C101 C102 -167.82(17) . . . . ?
C204 La1 C101 C102 -20.5(3) . . . . ?
La1 C101 C102 C103 -46.7(2) . . . . ?
La1 C101 C102 C106 134.7(2) . . . . ?
C203 La1 C102 C101 132.74(16) . . . . ?
C103 La1 C102 C101 -140.9(2) . . . . ?
C303 La1 C102 C101 -17.10(17) . . . . ?
C301 La1 C102 C101 38.58(17) . . . . ?
C205 La1 C102 C101 -171.96(16) . . . . ?
C201 La1 C102 C101 127.27(17) . . . . ?
C305 La1 C102 C101 -45.3(3) . . . . ?
C105 La1 C102 C101 -86.92(17) . . . . ?
C304 La1 C102 C101 -38.92(19) . . . . ?
C104 La1 C102 C101 -114.52(18) . . . . ?
C202 La1 C102 C101 119.06(16) . . . . ?
C302 La1 C102 C101 12.00(17) . . . . ?
C204 La1 C102 C101 168.83(15) . . . . ?
C203 La1 C102 C103 -86.36(15) . . . . ?
C303 La1 C102 C103 123.80(14) . . . . ?
C301 La1 C102 C103 179.48(14) . . . . ?
C205 La1 C102 C103 -31.06(15) . . . . ?
C101 La1 C102 C103 140.9(2) . . . . ?
C201 La1 C102 C103 -91.83(15) . . . . ?
C305 La1 C102 C103 95.6(2) . . . . ?
C105 La1 C102 C103 53.97(14) . . . . ?
C304 La1 C102 C103 101.98(15) . . . . ?
C104 La1 C102 C103 26.38(13) . . . . ?
C202 La1 C102 C103 -100.04(14) . . . . ?
C302 La1 C102 C103 152.90(14) . . . . ?
C204 La1 C102 C103 -50.27(17) . . . . ?
C203 La1 C102 C106 21.9(3) . . . . ?
C103 La1 C102 C106 108.2(3) . . . . ?
C303 La1 C102 C106 -128.0(2) . . . . ?
C301 La1 C102 C106 -72.3(3) . . . . ?
C205 La1 C102 C106 77.1(2) . . . . ?
C101 La1 C102 C106 -110.9(3) . . . . ?
C201 La1 C102 C106 16.4(2) . . . . ?
C305 La1 C102 C106 -156.2(2) . . . . ?
C105 La1 C102 C106 162.2(3) . . . . ?
C304 La1 C102 C106 -149.8(2) . . . . ?
C104 La1 C102 C106 134.6(3) . . . . ?
C202 La1 C102 C106 8.2(2) . . . . ?
C302 La1 C102 C106 -98.9(2) . . . . ?
C204 La1 C102 C106 57.9(3) . . . . ?
C101 C102 C103 C104 -23.5(4) . . . . ?
C106 C102 C103 C104 155.1(2) . . . . ?
La1 C102 C103 C104 -71.2(3) . . . . ?
C101 C102 C103 La1 47.8(3) . . . . ?
C106 C102 C103 La1 -133.63(19) . . . . ?
C203 La1 C103 C104 -114.77(15) . . . . ?
C303 La1 C103 C104 65.50(16) . . . . ?
C301 La1 C103 C104 132.27(15) . . . . ?
C205 La1 C103 C104 -76.99(15) . . . . ?
C101 La1 C103 C104 111.69(17) . . . . ?
C201 La1 C103 C104 -146.18(16) . . . . ?
C305 La1 C103 C104 -1.0(2) . . . . ?
C105 La1 C103 C104 22.48(14) . . . . ?
C304 La1 C103 C104 31.59(18) . . . . ?
C202 La1 C103 C104 -140.79(14) . . . . ?
C302 La1 C103 C104 99.35(15) . . . . ?
C204 La1 C103 C104 -86.42(15) . . . . ?
C102 La1 C103 C104 133.0(2) . . . . ?
C203 La1 C103 C102 112.20(14) . . . . ?
C303 La1 C103 C102 -67.52(16) . . . . ?
C301 La1 C103 C102 -0.8(2) . . . . ?
C205 La1 C103 C102 149.99(15) . . . . ?
C101 La1 C103 C102 -21.33(14) . . . . ?
C201 La1 C103 C102 80.80(15) . . . . ?
C305 La1 C103 C102 -134.03(15) . . . . ?
C105 La1 C103 C102 -110.55(17) . . . . ?
C304 La1 C103 C102 -101.44(15) . . . . ?
C104 La1 C103 C102 -133.0(2) . . . . ?
C202 La1 C103 C102 86.18(15) . . . . ?
C302 La1 C103 C102 -33.68(17) . . . . ?
C204 La1 C103 C102 140.56(14) . . . . ?
C102 C103 C104 C105 20.7(4) . . . . ?
La1 C103 C104 C105 -50.9(3) . . . . ?
C102 C103 C104 C110 -156.7(2) . . . . ?
La1 C103 C104 C110 131.7(2) . . . . ?
C102 C103 C104 La1 71.6(3) . . . . ?
C203 La1 C104 C105 -137.12(16) . . . . ?
C103 La1 C104 C105 138.8(2) . . . . ?
C303 La1 C104 C105 13.37(17) . . . . ?
C301 La1 C104 C105 49.8(2) . . . . ?
C205 La1 C104 C105 -123.78(17) . . . . ?
C101 La1 C104 C105 85.60(17) . . . . ?
C201 La1 C104 C105 172.40(16) . . . . ?
C305 La1 C104 C105 -41.85(18) . . . . ?
C304 La1 C104 C105 -16.34(17) . . . . ?
C202 La1 C104 C105 -172.80(15) . . . . ?
C302 La1 C104 C105 36.68(19) . . . . ?
C204 La1 C104 C105 -119.60(16) . . . . ?
C102 La1 C104 C105 112.48(18) . . . . ?
C203 La1 C104 C103 84.09(16) . . . . ?
C303 La1 C104 C103 -125.43(14) . . . . ?
C301 La1 C104 C103 -89.0(2) . . . . ?
C205 La1 C104 C103 97.43(15) . . . . ?
C101 La1 C104 C103 -53.19(15) . . . . ?
C201 La1 C104 C103 33.60(16) . . . . ?
C305 La1 C104 C103 179.35(14) . . . . ?
C105 La1 C104 C103 -138.8(2) . . . . ?
C304 La1 C104 C103 -155.13(14) . . . . ?
C202 La1 C104 C103 48.41(17) . . . . ?
C302 La1 C104 C103 -102.11(15) . . . . ?
C204 La1 C104 C103 101.61(15) . . . . ?
C102 La1 C104 C103 -26.31(13) . . . . ?
C203 La1 C104 C110 -24.4(3) . . . . ?
C103 La1 C104 C110 -108.5(3) . . . . ?
C303 La1 C104 C110 126.1(2) . . . . ?
C301 La1 C104 C110 162.6(2) . . . . ?
C205 La1 C104 C110 -11.0(2) . . . . ?
C101 La1 C104 C110 -161.6(3) . . . . ?
C201 La1 C104 C110 -74.9(2) . . . . ?
C305 La1 C104 C110 70.9(2) . . . . ?
C105 La1 C104 C110 112.8(3) . . . . ?
C304 La1 C104 C110 96.4(2) . . . . ?
C202 La1 C104 C110 -60.0(3) . . . . ?
C302 La1 C104 C110 149.4(2) . . . . ?
C204 La1 C104 C110 -6.8(2) . . . . ?
C102 La1 C104 C110 -134.8(3) . . . . ?
C103 C104 C105 La1 49.5(2) . . . . ?
C110 C104 C105 La1 -133.1(2) . . . . ?
C203 La1 C105 C104 66.2(2) . . . . ?
C103 La1 C105 C104 -23.64(14) . . . . ?
C303 La1 C105 C104 -166.93(17) . . . . ?
C301 La1 C105 C104 -151.79(15) . . . . ?
C205 La1 C105 C104 53.97(17) . . . . ?
C101 La1 C105 C104 -82.62(16) . . . . ?
C201 La1 C105 C104 -9.5(2) . . . . ?
C305 La1 C105 C104 143.05(16) . . . . ?
C304 La1 C105 C104 163.66(17) . . . . ?
C202 La1 C105 C104 12.6(3) . . . . ?
C302 La1 C105 C104 -150.18(16) . . . . ?
C204 La1 C105 C104 69.26(17) . . . . ?
C102 La1 C105 C104 -53.04(15) . . . . ?
C101 C102 C106 C109 -164.2(2) . . . . ?
C103 C102 C106 C109 17.0(3) . . . . ?
La1 C102 C106 C109 -71.5(3) . . . . ?
C101 C102 C106 C107 -40.6(3) . . . . ?
C103 C102 C106 C107 140.7(2) . . . . ?
La1 C102 C106 C107 52.2(3) . . . . ?
C101 C102 C106 C108 77.7(3) . . . . ?
C103 C102 C106 C108 -101.1(3) . . . . ?
La1 C102 C106 C108 170.4(2) . . . . ?
C105 C104 C110 C111 156.0(2) . . . . ?
C103 C104 C110 C111 -26.4(3) . . . . ?
La1 C104 C110 C111 61.9(3) . . . . ?
C105 C104 C110 C113 -85.9(3) . . . . ?
C103 C104 C110 C113 91.7(3) . . . . ?
La1 C104 C110 C113 179.97(19) . . . . ?
C105 C104 C110 C112 32.8(3) . . . . ?
C103 C104 C110 C112 -149.6(2) . . . . ?
La1 C104 C110 C112 -61.3(3) . . . . ?
C203 La1 C201 C202 23.50(14) . . . . ?
C103 La1 C201 C202 168.50(17) . . . . ?
C303 La1 C201 C202 -65.1(2) . . . . ?
C301 La1 C201 C202 -50.92(17) . . . . ?
C205 La1 C201 C202 82.44(16) . . . . ?
C101 La1 C201 C202 -140.79(16) . . . . ?
C305 La1 C201 C202 13.9(2) . . . . ?
C105 La1 C201 C202 157.11(15) . . . . ?
C304 La1 C201 C202 -7.5(3) . . . . ?
C104 La1 C201 C202 152.69(16) . . . . ?
C302 La1 C201 C202 -66.91(17) . . . . ?
C204 La1 C201 C202 52.76(15) . . . . ?
C102 La1 C201 C202 -162.09(17) . . . . ?
La1 C201 C202 C203 -49.1(2) . . . . ?
La1 C201 C202 C206 133.9(2) . . . . ?
C203 La1 C202 C201 -139.1(2) . . . . ?
C103 La1 C202 C201 -11.55(17) . . . . ?
C303 La1 C202 C201 139.11(16) . . . . ?
C301 La1 C202 C201 127.55(17) . . . . ?
C205 La1 C202 C201 -86.09(17) . . . . ?
C101 La1 C202 C201 43.04(18) . . . . ?
C305 La1 C202 C201 -169.10(16) . . . . ?
C105 La1 C202 C201 -40.2(2) . . . . ?
C304 La1 C202 C201 175.92(15) . . . . ?
C104 La1 C202 C201 -33.26(19) . . . . ?
C302 La1 C202 C201 122.38(16) . . . . ?
C204 La1 C202 C201 -112.96(18) . . . . ?
C102 La1 C202 C201 17.52(17) . . . . ?
C103 La1 C202 C203 127.57(14) . . . . ?
C303 La1 C202 C203 -81.77(16) . . . . ?
C301 La1 C202 C203 -93.34(15) . . . . ?
C205 La1 C202 C203 53.03(15) . . . . ?
C101 La1 C202 C203 -177.84(14) . . . . ?
C201 La1 C202 C203 139.1(2) . . . . ?
C305 La1 C202 C203 -29.99(16) . . . . ?
C105 La1 C202 C203 98.9(2) . . . . ?
C304 La1 C202 C203 -44.97(17) . . . . ?
C104 La1 C202 C203 105.85(15) . . . . ?
C302 La1 C202 C203 -98.50(15) . . . . ?
C204 La1 C202 C203 26.15(14) . . . . ?
C102 La1 C202 C203 156.64(14) . . . . ?
C203 La1 C202 C206 108.4(3) . . . . ?
C103 La1 C202 C206 -124.1(2) . . . . ?
C303 La1 C202 C206 26.6(3) . . . . ?
C301 La1 C202 C206 15.0(2) . . . . ?
C205 La1 C202 C206 161.4(3) . . . . ?
C101 La1 C202 C206 -69.5(3) . . . . ?
C201 La1 C202 C206 -112.5(3) . . . . ?
C305 La1 C202 C206 78.4(2) . . . . ?
C105 La1 C202 C206 -152.8(2) . . . . ?
C304 La1 C202 C206 63.4(3) . . . . ?
C104 La1 C202 C206 -145.8(2) . . . . ?
C302 La1 C202 C206 9.9(3) . . . . ?
C204 La1 C202 C206 134.5(3) . . . . ?
C102 La1 C202 C206 -95.0(2) . . . . ?
C201 C202 C203 C204 -20.8(4) . . . . ?
C206 C202 C203 C204 156.3(2) . . . . ?
La1 C202 C203 C204 -71.1(3) . . . . ?
C201 C202 C203 La1 50.3(3) . . . . ?
C206 C202 C203 La1 -132.6(2) . . . . ?
C103 La1 C203 C204 70.99(16) . . . . ?
C303 La1 C203 C204 -109.28(15) . . . . ?
C301 La1 C203 C204 -145.69(16) . . . . ?
C205 La1 C203 C204 21.23(14) . . . . ?
C101 La1 C203 C204 136.48(15) . . . . ?
C201 La1 C203 C204 111.05(17) . . . . ?
C305 La1 C203 C204 -76.47(15) . . . . ?
C105 La1 C203 C204 5.8(2) . . . . ?
C304 La1 C203 C204 -82.38(15) . . . . ?
C104 La1 C203 C204 37.64(18) . . . . ?
C202 La1 C203 C204 133.3(2) . . . . ?
C302 La1 C203 C204 -137.11(14) . . . . ?
C102 La1 C203 C204 104.37(15) . . . . ?
C103 La1 C203 C202 -62.32(16) . . . . ?
C303 La1 C203 C202 117.40(14) . . . . ?
C301 La1 C203 C202 81.00(15) . . . . ?
C205 La1 C203 C202 -112.08(17) . . . . ?
C101 La1 C203 C202 3.2(2) . . . . ?
C201 La1 C203 C202 -22.26(14) . . . . ?
C305 La1 C203 C202 150.22(16) . . . . ?
C105 La1 C203 C202 -127.56(16) . . . . ?
C304 La1 C203 C202 144.31(14) . . . . ?
C104 La1 C203 C202 -95.67(15) . . . . ?
C302 La1 C203 C202 89.58(15) . . . . ?
C204 La1 C203 C202 -133.3(2) . . . . ?
C102 La1 C203 C202 -28.94(17) . . . . ?
C202 C203 C204 C205 24.0(4) . . . . ?
La1 C203 C204 C205 -46.9(3) . . . . ?
C202 C203 C204 C210 -153.5(3) . . . . ?
La1 C203 C204 C210 135.5(2) . . . . ?
C202 C203 C204 La1 70.9(3) . . . . ?
C203 La1 C204 C205 141.2(2) . . . . ?
C103 La1 C204 C205 20.66(17) . . . . ?
C303 La1 C204 C205 -129.70(16) . . . . ?
C301 La1 C204 C205 176.27(16) . . . . ?
C101 La1 C204 C205 55.1(3) . . . . ?
C201 La1 C204 C205 87.64(17) . . . . ?
C305 La1 C204 C205 -122.54(17) . . . . ?
C105 La1 C204 C205 -35.00(18) . . . . ?
C304 La1 C204 C205 -114.93(16) . . . . ?
C104 La1 C204 C205 -8.87(17) . . . . ?
C202 La1 C204 C205 115.00(18) . . . . ?
C302 La1 C204 C205 -165.07(15) . . . . ?
C102 La1 C204 C205 43.37(19) . . . . ?
C103 La1 C204 C203 -120.59(15) . . . . ?
C303 La1 C204 C203 89.06(16) . . . . ?
C301 La1 C204 C203 35.03(16) . . . . ?
C205 La1 C204 C203 -141.2(2) . . . . ?
C101 La1 C204 C203 -86.2(2) . . . . ?
C201 La1 C204 C203 -53.61(15) . . . . ?
C305 La1 C204 C203 96.21(16) . . . . ?
C105 La1 C204 C203 -176.25(14) . . . . ?
C304 La1 C204 C203 103.82(15) . . . . ?
C104 La1 C204 C203 -150.12(14) . . . . ?
C202 La1 C204 C203 -26.24(14) . . . . ?
C302 La1 C204 C203 53.68(17) . . . . ?
C102 La1 C204 C203 -97.88(16) . . . . ?
C203 La1 C204 C210 -108.5(3) . . . . ?
C103 La1 C204 C210 130.9(2) . . . . ?
C303 La1 C204 C210 -19.4(3) . . . . ?
C301 La1 C204 C210 -73.4(3) . . . . ?
C205 La1 C204 C210 110.3(3) . . . . ?
C101 La1 C204 C210 165.4(2) . . . . ?
C201 La1 C204 C210 -162.1(3) . . . . ?
C305 La1 C204 C210 -12.3(2) . . . . ?
C105 La1 C204 C210 75.3(3) . . . . ?
C304 La1 C204 C210 -4.6(3) . . . . ?
C104 La1 C204 C210 101.4(3) . . . . ?
C202 La1 C204 C210 -134.7(3) . . . . ?
C302 La1 C204 C210 -54.8(3) . . . . ?
C102 La1 C204 C210 153.7(2) . . . . ?
C203 C204 C205 La1 46.2(2) . . . . ?
C210 C204 C205 La1 -136.2(2) . . . . ?
C203 La1 C205 C204 -22.20(15) . . . . ?
C103 La1 C205 C204 -160.10(17) . . . . ?
C303 La1 C205 C204 72.28(19) . . . . ?
C301 La1 C205 C204 -4.8(2) . . . . ?
C101 La1 C205 C204 -150.66(15) . . . . ?
C201 La1 C205 C204 -80.59(17) . . . . ?
C305 La1 C205 C204 53.84(16) . . . . ?
C105 La1 C205 C204 148.73(16) . . . . ?
C304 La1 C205 C204 71.82(17) . . . . ?
C104 La1 C205 C204 171.13(17) . . . . ?
C202 La1 C205 C204 -51.14(16) . . . . ?
C302 La1 C205 C204 26.1(3) . . . . ?
C102 La1 C205 C204 -145.63(15) . . . . ?
C201 C202 C206 C207 83.7(3) . . . . ?
C203 C202 C206 C207 -93.6(3) . . . . ?
La1 C202 C206 C207 177.9(2) . . . . ?
C201 C202 C206 C208 -35.0(3) . . . . ?
C203 C202 C206 C208 147.7(2) . . . . ?
La1 C202 C206 C208 59.2(3) . . . . ?
C201 C202 C206 C209 -157.8(2) . . . . ?
C203 C202 C206 C209 24.9(3) . . . . ?
La1 C202 C206 C209 -63.6(3) . . . . ?
C205 C204 C210 C211 157.3(2) . . . . ?
C203 C204 C210 C211 -24.9(3) . . . . ?
La1 C204 C210 C211 64.9(3) . . . . ?
C205 C204 C210 C213 33.3(3) . . . . ?
C203 C204 C210 C213 -148.9(2) . . . . ?
La1 C204 C210 C213 -59.1(3) . . . . ?
C205 C204 C210 C212 -85.1(3) . . . . ?
C203 C204 C210 C212 92.7(3) . . . . ?
La1 C204 C210 C212 -177.5(2) . . . . ?
C203 La1 C301 C302 161.84(17) . . . . ?
C103 La1 C301 C302 -72.4(2) . . . . ?
C303 La1 C301 C302 22.30(14) . . . . ?
C205 La1 C301 C302 147.93(15) . . . . ?
C101 La1 C301 C302 -56.21(17) . . . . ?
C201 La1 C301 C302 -147.73(16) . . . . ?
C305 La1 C301 C302 80.76(16) . . . . ?
C105 La1 C301 C302 3.4(2) . . . . ?
C304 La1 C301 C302 51.24(16) . . . . ?
C104 La1 C301 C302 -23.7(3) . . . . ?
C202 La1 C301 C302 -169.04(17) . . . . ?
C204 La1 C301 C302 145.64(16) . . . . ?
C102 La1 C301 C302 -72.75(17) . . . . ?
La1 C301 C302 C303 -46.8(3) . . . . ?
La1 C301 C302 C306 135.6(2) . . . . ?
C203 La1 C302 C301 -18.72(18) . . . . ?
C103 La1 C302 C301 130.72(16) . . . . ?
C303 La1 C302 C301 -141.1(2) . . . . ?
C205 La1 C302 C301 -57.0(2) . . . . ?
C101 La1 C302 C301 120.63(17) . . . . ?
C201 La1 C302 C301 36.74(18) . . . . ?
C305 La1 C302 C301 -87.47(17) . . . . ?
C105 La1 C302 C301 -177.30(16) . . . . ?
C304 La1 C302 C301 -115.02(18) . . . . ?
C104 La1 C302 C301 166.41(15) . . . . ?
C202 La1 C302 C301 11.04(17) . . . . ?
C204 La1 C302 C301 -42.48(19) . . . . ?
C102 La1 C302 C301 114.99(16) . . . . ?
C203 La1 C302 C303 122.39(14) . . . . ?
C103 La1 C302 C303 -88.18(16) . . . . ?
C301 La1 C302 C303 141.1(2) . . . . ?
C205 La1 C302 C303 84.1(2) . . . . ?
C101 La1 C302 C303 -98.27(15) . . . . ?
C201 La1 C302 C303 177.85(14) . . . . ?
C305 La1 C302 C303 53.63(15) . . . . ?
C105 La1 C302 C303 -36.19(16) . . . . ?
C304 La1 C302 C303 26.08(13) . . . . ?
C104 La1 C302 C303 -52.48(17) . . . . ?
C202 La1 C302 C303 152.14(14) . . . . ?
C204 La1 C302 C303 98.62(15) . . . . ?
C102 La1 C302 C303 -103.91(15) . . . . ?
C203 La1 C302 C306 -129.7(2) . . . . ?
C103 La1 C302 C306 19.7(3) . . . . ?
C303 La1 C302 C306 107.9(3) . . . . ?
C301 La1 C302 C306 -111.0(3) . . . . ?
C205 La1 C302 C306 -167.9(2) . . . . ?
C101 La1 C302 C306 9.6(2) . . . . ?
C201 La1 C302 C306 -74.2(3) . . . . ?
C305 La1 C302 C306 161.5(3) . . . . ?
C105 La1 C302 C306 71.7(3) . . . . ?
C304 La1 C302 C306 134.0(3) . . . . ?
C104 La1 C302 C306 55.4(3) . . . . ?
C202 La1 C302 C306 -99.9(3) . . . . ?
C204 La1 C302 C306 -153.5(2) . . . . ?
C102 La1 C302 C306 4.0(3) . . . . ?
C301 C302 C303 C304 -22.6(4) . . . . ?
C306 C302 C303 C304 155.0(3) . . . . ?
La1 C302 C303 C304 -70.0(3) . . . . ?
C301 C302 C303 La1 47.4(3) . . . . ?
C306 C302 C303 La1 -135.0(2) . . . . ?
C203 La1 C303 C302 -68.82(16) . . . . ?
C103 La1 C303 C302 110.90(15) . . . . ?
C301 La1 C303 C302 -21.29(14) . . . . ?
C205 La1 C303 C302 -134.62(15) . . . . ?
C101 La1 C303 C302 75.55(15) . . . . ?
C201 La1 C303 C302 -3.4(2) . . . . ?
C305 La1 C303 C302 -111.03(17) . . . . ?
C105 La1 C303 C302 144.12(16) . . . . ?
C304 La1 C303 C302 -133.7(2) . . . . ?
C104 La1 C303 C302 137.94(14) . . . . ?
C202 La1 C303 C302 -35.56(18) . . . . ?
C204 La1 C303 C302 -102.34(15) . . . . ?
C102 La1 C303 C302 83.37(15) . . . . ?
C203 La1 C303 C304 64.90(16) . . . . ?
C103 La1 C303 C304 -115.38(14) . . . . ?
C301 La1 C303 C304 112.43(17) . . . . ?
C205 La1 C303 C304 -0.9(2) . . . . ?
C101 La1 C303 C304 -150.73(15) . . . . ?
C201 La1 C303 C304 130.31(16) . . . . ?
C305 La1 C303 C304 22.69(14) . . . . ?
C105 La1 C303 C304 -82.16(15) . . . . ?
C104 La1 C303 C304 -88.34(15) . . . . ?
C202 La1 C303 C304 98.16(15) . . . . ?
C302 La1 C303 C304 133.7(2) . . . . ?
C204 La1 C303 C304 31.38(17) . . . . ?
C102 La1 C303 C304 -142.91(14) . . . . ?
C302 C303 C304 C305 18.8(4) . . . . ?
La1 C303 C304 C305 -51.4(3) . . . . ?
C302 C303 C304 C310 -159.3(3) . . . . ?
La1 C303 C304 C310 130.4(2) . . . . ?
C302 C303 C304 La1 70.2(3) . . . . ?
C203 La1 C304 C305 12.72(17) . . . . ?
C103 La1 C304 C305 -137.40(16) . . . . ?
C303 La1 C304 C305 138.3(2) . . . . ?
C301 La1 C304 C305 85.59(17) . . . . ?
C205 La1 C304 C305 -42.34(17) . . . . ?
C101 La1 C304 C305 168.42(16) . . . . ?
C201 La1 C304 C305 37.6(3) . . . . ?
C105 La1 C304 C305 -130.03(17) . . . . ?
C104 La1 C304 C305 -122.43(16) . . . . ?
C202 La1 C304 C305 33.31(19) . . . . ?
C302 La1 C304 C305 112.39(18) . . . . ?
C204 La1 C304 C305 -16.08(17) . . . . ?
C102 La1 C304 C305 -174.23(15) . . . . ?
C203 La1 C304 C303 -125.57(14) . . . . ?
C103 La1 C304 C303 84.30(16) . . . . ?
C301 La1 C304 C303 -52.70(15) . . . . ?
C205 La1 C304 C303 179.37(14) . . . . ?
C101 La1 C304 C303 30.13(16) . . . . ?
C201 La1 C304 C303 -100.7(2) . . . . ?
C305 La1 C304 C303 -138.3(2) . . . . ?
C105 La1 C304 C303 91.67(15) . . . . ?
C104 La1 C304 C303 99.27(15) . . . . ?
C202 La1 C304 C303 -104.98(15) . . . . ?
C302 La1 C304 C303 -25.90(13) . . . . ?
C204 La1 C304 C303 -154.37(14) . . . . ?
C102 La1 C304 C303 47.48(17) . . . . ?
C203 La1 C304 C310 124.5(2) . . . . ?
C103 La1 C304 C310 -25.6(3) . . . . ?
C303 La1 C304 C310 -109.9(3) . . . . ?
C301 La1 C304 C310 -162.7(2) . . . . ?
C205 La1 C304 C310 69.4(2) . . . . ?
C101 La1 C304 C310 -79.8(2) . . . . ?
C201 La1 C304 C310 149.3(2) . . . . ?
C305 La1 C304 C310 111.8(3) . . . . ?
C105 La1 C304 C310 -18.3(2) . . . . ?
C104 La1 C304 C310 -10.7(2) . . . . ?
C202 La1 C304 C310 145.1(2) . . . . ?
C302 La1 C304 C310 -135.8(3) . . . . ?
C204 La1 C304 C310 95.7(2) . . . . ?
C102 La1 C304 C310 -62.5(2) . . . . ?
C303 C304 C305 La1 50.1(2) . . . . ?
C310 C304 C305 La1 -131.7(2) . . . . ?
C203 La1 C305 C304 -167.45(17) . . . . ?
C103 La1 C305 C304 66.9(2) . . . . ?
C303 La1 C305 C304 -24.00(14) . . . . ?
C301 La1 C305 C304 -82.94(16) . . . . ?
C205 La1 C305 C304 140.63(16) . . . . ?
C101 La1 C305 C304 -15.2(2) . . . . ?
C201 La1 C305 C304 -159.71(15) . . . . ?
C105 La1 C305 C304 48.47(17) . . . . ?
C104 La1 C305 C304 66.33(17) . . . . ?
C202 La1 C305 C304 -153.24(15) . . . . ?
C302 La1 C305 C304 -53.28(16) . . . . ?
C204 La1 C305 C304 163.43(17) . . . . ?
C102 La1 C305 C304 10.9(3) . . . . ?
C301 C302 C306 C309 87.6(3) . . . . ?
C303 C302 C306 C309 -90.2(3) . . . . ?
La1 C302 C306 C309 -179.5(2) . . . . ?
C301 C302 C306 C307 -31.4(3) . . . . ?
C303 C302 C306 C307 150.8(2) . . . . ?
La1 C302 C306 C307 61.5(3) . . . . ?
C301 C302 C306 C308 -153.8(2) . . . . ?
C303 C302 C306 C308 28.3(3) . . . . ?
La1 C302 C306 C308 -60.9(3) . . . . ?
C305 C304 C310 C312 164.6(2) . . . . ?
C303 C304 C310 C312 -17.1(3) . . . . ?
La1 C304 C310 C312 71.7(3) . . . . ?
C305 C304 C310 C313 41.3(3) . . . . ?
C303 C304 C310 C313 -140.4(2) . . . . ?
La1 C304 C310 C313 -51.5(3) . . . . ?
C305 C304 C310 C311 -76.6(3) . . . . ?
C303 C304 C310 C311 101.7(3) . . . . ?
La1 C304 C310 C311 -169.50(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        30.03
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.120

####################################################################### 
# 
# 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_mr58
_database_code_depnum_ccdc_archive 'CCDC 1855354'
_audit_update_record             
;
2018-07-12 deposited with the CCDC.
2018-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H69 Pr'
_chemical_formula_weight         678.85

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'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   10.4209(8)
_cell_length_b                   10.5363(6)
_cell_length_c                   20.0361(15)
_cell_angle_alpha                78.174(6)
_cell_angle_beta                 87.186(6)
_cell_angle_gamma                61.117(7)
_cell_volume                     1882.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8914
_cell_measurement_theta_min      2.8500
_cell_measurement_theta_max      29.3250

_exptl_crystal_description       irregular
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             724
_exptl_absorpt_coefficient_mu    1.317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.96100
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;

_exptl_special_details           
;
 The crystal was lost during the data collection (presumably because
 of a delayed phase change that caused the crystal to shatter) so that the
 data are only 96% complete and the redundancy is only 3 instead of the
 planned value of 10. Nevertheless, we see no reason to doubt the results
 thus obtained.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1419
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34181
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0652
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         30.03
_reflns_number_total             10589
_reflns_number_gt                9316
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97

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

 For the pentadienyl ligands, the CH2 and CH hydrogens were refined freely
 (but with C-H distance restraints). Methyls were refined as idealised
 rigid groups allowed to rotate but not tip.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0204P)²+0.2568P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10589
_refine_ls_number_parameters     439
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.0685
_refine_ls_wR_factor_gt          0.0652
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr1 Pr 0.756739(13) 0.608319(13) 0.750299(7) 0.00912(4) Uani 1 1 d . . .
C101 C 0.8853(3) 0.3951(3) 0.66772(14) 0.0193(5) Uani 1 1 d D . .
H10B H 0.966(2) 0.398(3) 0.6926(13) 0.025(8) Uiso 1 1 d D . .
H10A H 0.899(3) 0.411(3) 0.6169(8) 0.026(8) Uiso 1 1 d D . .
C102 C 0.7834(3) 0.3582(2) 0.69736(13) 0.0158(5) Uani 1 1 d . . .
C103 C 0.7559(3) 0.3413(3) 0.76853(13) 0.0123(5) Uani 1 1 d D . .
H103 H 0.677(2) 0.332(3) 0.7768(13) 0.015(7) Uiso 1 1 d D . .
C104 C 0.8480(3) 0.3087(2) 0.82705(13) 0.0154(5) Uani 1 1 d . . .
C105 C 0.9686(3) 0.3303(3) 0.82602(15) 0.0208(6) Uani 1 1 d D . .
H10D H 1.023(3) 0.351(3) 0.7853(11) 0.037(9) Uiso 1 1 d D . .
H10C H 1.027(3) 0.308(3) 0.8699(11) 0.044(10) Uiso 1 1 d D . .
C106 C 0.6935(3) 0.3264(3) 0.64968(13) 0.0152(5) Uani 1 1 d . . .
C107 C 0.6490(3) 0.4338(3) 0.57986(14) 0.0240(6) Uani 1 1 d . . .
H10E H 0.5960 0.4073 0.5512 0.036 Uiso 1 1 calc R . .
H10F H 0.7373 0.4275 0.5576 0.036 Uiso 1 1 calc R . .
H10G H 0.5855 0.5352 0.5862 0.036 Uiso 1 1 calc R . .
C108 C 0.7974(3) 0.1684(3) 0.63836(16) 0.0300(7) Uani 1 1 d . . .
H10H H 0.8296 0.0989 0.6826 0.045 Uiso 1 1 calc R . .
H10I H 0.8831 0.1664 0.6151 0.045 Uiso 1 1 calc R . .
H10J H 0.7454 0.1397 0.6102 0.045 Uiso 1 1 calc R . .
C109 C 0.5552(3) 0.3272(3) 0.67942(15) 0.0235(6) Uani 1 1 d . . .
H10K H 0.4918 0.4225 0.6923 0.035 Uiso 1 1 calc R . .
H10L H 0.5828 0.2471 0.7199 0.035 Uiso 1 1 calc R . .
H10M H 0.5024 0.3126 0.6451 0.035 Uiso 1 1 calc R . .
C110 C 0.8133(3) 0.2385(3) 0.89608(13) 0.0160(5) Uani 1 1 d . . .
C111 C 0.6524(3) 0.2737(3) 0.90272(14) 0.0223(6) Uani 1 1 d . . .
H11A H 0.6225 0.2433 0.8659 0.033 Uiso 1 1 calc R . .
H11B H 0.5898 0.3804 0.8996 0.033 Uiso 1 1 calc R . .
H11C H 0.6423 0.2199 0.9469 0.033 Uiso 1 1 calc R . .
C112 C 0.8566(3) 0.2804(3) 0.95735(14) 0.0261(6) Uani 1 1 d . . .
H11D H 0.8252 0.2398 0.9994 0.039 Uiso 1 1 calc R . .
H11E H 0.8086 0.3886 0.9509 0.039 Uiso 1 1 calc R . .
H11F H 0.9633 0.2396 0.9607 0.039 Uiso 1 1 calc R . .
C113 C 0.9058(3) 0.0702(3) 0.90146(16) 0.0306(7) Uani 1 1 d . . .
H11G H 1.0101 0.0422 0.9012 0.046 Uiso 1 1 calc R . .
H11H H 0.8791 0.0428 0.8625 0.046 Uiso 1 1 calc R . .
H11I H 0.8870 0.0183 0.9440 0.046 Uiso 1 1 calc R . .
C201 C 0.4730(3) 0.6915(3) 0.69906(15) 0.0193(6) Uani 1 1 d D . .
H20A H 0.447(3) 0.670(3) 0.6566(10) 0.030(8) Uiso 1 1 d D . .
H20B H 0.499(3) 0.601(2) 0.7357(11) 0.018(7) Uiso 1 1 d D . .
C202 C 0.4566(3) 0.8281(3) 0.70182(14) 0.0175(5) Uani 1 1 d . . .
C203 C 0.4986(3) 0.8641(3) 0.75893(13) 0.0136(5) Uani 1 1 d D . .
H203 H 0.490(3) 0.952(2) 0.7529(13) 0.014(7) Uiso 1 1 d D . .
C204 C 0.5233(2) 0.7927(3) 0.82965(13) 0.0162(5) Uani 1 1 d . . .
C205 C 0.5621(3) 0.6465(3) 0.85506(14) 0.0192(5) Uani 1 1 d D . .
H20C H 0.564(3) 0.571(3) 0.8305(14) 0.034(9) Uiso 1 1 d D . .
H20D H 0.588(3) 0.594(3) 0.9049(9) 0.038(9) Uiso 1 1 d D . .
C206 C 0.3792(3) 0.9557(3) 0.63844(13) 0.0168(5) Uani 1 1 d . . .
C207 C 0.2143(3) 1.0178(3) 0.64895(16) 0.0291(7) Uani 1 1 d . . .
H20E H 0.1581 1.0991 0.6105 0.044 Uiso 1 1 calc R . .
H20F H 0.1914 1.0548 0.6915 0.044 Uiso 1 1 calc R . .
H20G H 0.1882 0.9392 0.6516 0.044 Uiso 1 1 calc R . .
C208 C 0.4138(3) 0.9001(3) 0.57119(14) 0.0239(6) Uani 1 1 d . . .
H20H H 0.3716 0.8352 0.5699 0.036 Uiso 1 1 calc R . .
H20I H 0.5204 0.8449 0.5681 0.036 Uiso 1 1 calc R . .
H20J H 0.3714 0.9849 0.5326 0.036 Uiso 1 1 calc R . .
C209 C 0.4140(3) 1.0834(3) 0.63111(15) 0.0262(6) Uani 1 1 d . . .
H20K H 0.3629 1.1572 0.5895 0.039 Uiso 1 1 calc R . .
H20L H 0.5201 1.0451 0.6283 0.039 Uiso 1 1 calc R . .
H20M H 0.3812 1.1298 0.6708 0.039 Uiso 1 1 calc R . .
C210 C 0.4992(3) 0.8907(3) 0.88228(13) 0.0161(5) Uani 1 1 d . . .
C211 C 0.5167(3) 1.0280(3) 0.85571(15) 0.0248(6) Uani 1 1 d . . .
H21A H 0.5043 1.0799 0.8929 0.037 Uiso 1 1 calc R . .
H21B H 0.4422 1.0942 0.8187 0.037 Uiso 1 1 calc R . .
H21C H 0.6147 0.9979 0.8385 0.037 Uiso 1 1 calc R . .
C212 C 0.3384(3) 0.9447(3) 0.90085(15) 0.0264(6) Uani 1 1 d . . .
H21D H 0.3245 0.8591 0.9199 0.040 Uiso 1 1 calc R . .
H21E H 0.2732 1.0026 0.8597 0.040 Uiso 1 1 calc R . .
H21F H 0.3151 1.0069 0.9347 0.040 Uiso 1 1 calc R . .
C213 C 0.5998(3) 0.8036(3) 0.94794(14) 0.0240(6) Uani 1 1 d . . .
H21G H 0.7027 0.7595 0.9361 0.036 Uiso 1 1 calc R . .
H21H H 0.5782 0.7250 0.9707 0.036 Uiso 1 1 calc R . .
H21I H 0.5825 0.8710 0.9787 0.036 Uiso 1 1 calc R . .
C301 C 0.7924(3) 0.8101(3) 0.64773(14) 0.0191(5) Uani 1 1 d D . .
H30A H 0.738(3) 0.857(3) 0.6013(10) 0.036(9) Uiso 1 1 d D . .
H30B H 0.720(3) 0.870(3) 0.6794(13) 0.047(10) Uiso 1 1 d D . .
C302 C 0.9360(3) 0.6991(3) 0.65807(14) 0.0177(5) Uani 1 1 d . . .
C303 C 1.0133(3) 0.6220(3) 0.72301(13) 0.0127(5) Uani 1 1 d D . .
H303 H 1.097(2) 0.546(2) 0.7219(14) 0.018(7) Uiso 1 1 d D . .
C304 C 0.9886(3) 0.6631(3) 0.78800(14) 0.0165(5) Uani 1 1 d . . .
C305 C 0.8582(3) 0.7721(3) 0.80539(15) 0.0201(6) Uani 1 1 d D . .
H30C H 0.843(3) 0.788(3) 0.8538(9) 0.046(10) Uiso 1 1 d D . .
H30D H 0.768(2) 0.856(2) 0.7755(11) 0.012(6) Uiso 1 1 d D . .
C306 C 1.0239(3) 0.6589(3) 0.59388(13) 0.0171(5) Uani 1 1 d . . .
C307 C 0.9275(3) 0.6841(3) 0.53191(14) 0.0313(7) Uani 1 1 d . . .
H30E H 0.9895 0.6506 0.4940 0.047 Uiso 1 1 calc R . .
H30F H 0.8570 0.7898 0.5181 0.047 Uiso 1 1 calc R . .
H30G H 0.8743 0.6279 0.5440 0.047 Uiso 1 1 calc R . .
C308 C 1.1500(3) 0.4989(3) 0.60391(14) 0.0241(6) Uani 1 1 d . . .
H30H H 1.1997 0.4830 0.5612 0.036 Uiso 1 1 calc R . .
H30I H 1.1107 0.4302 0.6169 0.036 Uiso 1 1 calc R . .
H30J H 1.2203 0.4815 0.6400 0.036 Uiso 1 1 calc R . .
C309 C 1.0914(4) 0.7618(4) 0.57763(18) 0.0470(10) Uani 1 1 d . . .
H30K H 1.1561 0.7434 0.6164 0.071 Uiso 1 1 calc R . .
H30L H 1.0130 0.8651 0.5691 0.071 Uiso 1 1 calc R . .
H30M H 1.1483 0.7426 0.5370 0.071 Uiso 1 1 calc R . .
C310 C 1.1185(2) 0.5835(3) 0.84269(13) 0.0160(5) Uani 1 1 d . . .
C311 C 1.1789(3) 0.6919(3) 0.84074(16) 0.0301(7) Uani 1 1 d . . .
H31A H 1.2634 0.6468 0.8737 0.045 Uiso 1 1 calc R . .
H31B H 1.1022 0.7839 0.8525 0.045 Uiso 1 1 calc R . .
H31C H 1.2096 0.7140 0.7947 0.045 Uiso 1 1 calc R . .
C312 C 1.2456(3) 0.4384(3) 0.82889(15) 0.0252(6) Uani 1 1 d . . .
H31D H 1.3184 0.3909 0.8676 0.038 Uiso 1 1 calc R . .
H31E H 1.2915 0.4595 0.7873 0.038 Uiso 1 1 calc R . .
H31F H 1.2080 0.3720 0.8229 0.038 Uiso 1 1 calc R . .
C313 C 1.0680(3) 0.5519(3) 0.91436(14) 0.0239(6) Uani 1 1 d . . .
H31G H 1.0167 0.4947 0.9142 0.036 Uiso 1 1 calc R . .
H31H H 1.0013 0.6458 0.9278 0.036 Uiso 1 1 calc R . .
H31I H 1.1535 0.4951 0.9469 0.036 Uiso 1 1 calc R . .


_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
Pr1 C103 2.766(2) . ?
Pr1 C303 2.768(2) . ?
Pr1 C203 2.770(2) . ?
Pr1 C301 2.789(3) . ?
Pr1 C205 2.796(3) . ?
Pr1 C305 2.824(3) . ?
Pr1 C101 2.824(3) . ?
Pr1 C201 2.827(3) . ?
Pr1 C105 2.831(3) . ?
Pr1 C304 2.906(2) . ?
Pr1 C202 2.910(2) . ?
Pr1 C302 2.912(3) . ?
Pr1 C104 2.913(2) . ?
Pr1 C204 2.922(2) . ?
Pr1 C102 2.925(2) . ?
C101 C102 1.369(4) . ?
C102 C103 1.433(4) . ?
C102 C106 1.557(3) . ?
C103 C104 1.429(3) . ?
C104 C105 1.379(3) . ?
C104 C110 1.543(4) . ?
C106 C109 1.528(3) . ?
C106 C107 1.537(4) . ?
C106 C108 1.544(3) . ?
C110 C111 1.537(3) . ?
C110 C113 1.538(3) . ?
C110 C112 1.541(3) . ?
C201 C202 1.378(3) . ?
C202 C203 1.425(3) . ?
C202 C206 1.557(3) . ?
C203 C204 1.432(3) . ?
C204 C205 1.375(3) . ?
C204 C210 1.553(3) . ?
C206 C209 1.533(3) . ?
C206 C207 1.536(3) . ?
C206 C208 1.536(4) . ?
C210 C211 1.529(3) . ?
C210 C212 1.541(3) . ?
C210 C213 1.544(3) . ?
C301 C302 1.375(3) . ?
C302 C303 1.428(3) . ?
C302 C306 1.551(4) . ?
C303 C304 1.428(3) . ?
C304 C305 1.378(3) . ?
C304 C310 1.552(3) . ?
C306 C309 1.531(4) . ?
C306 C307 1.533(3) . ?
C306 C308 1.535(3) . ?
C310 C312 1.533(3) . ?
C310 C313 1.533(4) . ?
C310 C311 1.542(3) . ?

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
C103 Pr1 C303 120.51(7) . . ?
C103 Pr1 C203 119.71(7) . . ?
C303 Pr1 C203 119.78(7) . . ?
C103 Pr1 C301 139.86(8) . . ?
C303 Pr1 C301 53.29(7) . . ?
C203 Pr1 C301 80.23(8) . . ?
C103 Pr1 C205 81.16(7) . . ?
C303 Pr1 C205 138.36(8) . . ?
C203 Pr1 C205 53.38(7) . . ?
C301 Pr1 C205 132.14(8) . . ?
C103 Pr1 C305 144.96(8) . . ?
C303 Pr1 C305 52.77(7) . . ?
C203 Pr1 C305 77.70(7) . . ?
C301 Pr1 C305 68.73(8) . . ?
C205 Pr1 C305 88.43(8) . . ?
C103 Pr1 C101 52.99(8) . . ?
C303 Pr1 C101 80.39(7) . . ?
C203 Pr1 C101 140.59(8) . . ?
C301 Pr1 C101 88.87(8) . . ?
C205 Pr1 C101 133.47(8) . . ?
C305 Pr1 C101 132.85(8) . . ?
C103 Pr1 C201 76.65(7) . . ?
C303 Pr1 C201 145.84(8) . . ?
C203 Pr1 C201 52.88(7) . . ?
C301 Pr1 C201 93.94(8) . . ?
C205 Pr1 C201 68.86(8) . . ?
C305 Pr1 C201 130.11(7) . . ?
C101 Pr1 C201 90.77(8) . . ?
C103 Pr1 C105 52.83(7) . . ?
C303 Pr1 C105 78.70(8) . . ?
C203 Pr1 C105 143.93(8) . . ?
C301 Pr1 C105 130.07(8) . . ?
C205 Pr1 C105 91.68(8) . . ?
C305 Pr1 C105 94.52(8) . . ?
C101 Pr1 C105 68.34(8) . . ?
C201 Pr1 C105 128.46(8) . . ?
C103 Pr1 C304 128.50(7) . . ?
C303 Pr1 C304 29.03(7) . . ?
C203 Pr1 C304 104.83(7) . . ?
C301 Pr1 C304 68.18(8) . . ?
C205 Pr1 C304 109.35(8) . . ?
C305 Pr1 C304 27.77(7) . . ?
C101 Pr1 C304 105.89(7) . . ?
C201 Pr1 C304 154.79(7) . . ?
C105 Pr1 C304 76.11(7) . . ?
C103 Pr1 C202 103.84(7) . . ?
C303 Pr1 C202 128.87(7) . . ?
C203 Pr1 C202 28.93(7) . . ?
C301 Pr1 C202 76.74(7) . . ?
C205 Pr1 C202 67.99(8) . . ?
C305 Pr1 C202 102.98(7) . . ?
C101 Pr1 C202 111.72(7) . . ?
C201 Pr1 C202 27.76(7) . . ?
C105 Pr1 C202 152.43(8) . . ?
C304 Pr1 C202 127.17(7) . . ?
C103 Pr1 C302 126.16(7) . . ?
C303 Pr1 C302 28.98(7) . . ?
C203 Pr1 C302 106.61(7) . . ?
C301 Pr1 C302 27.80(7) . . ?
C205 Pr1 C302 152.44(7) . . ?
C305 Pr1 C302 67.10(8) . . ?
C101 Pr1 C302 74.07(7) . . ?
C201 Pr1 C302 116.88(8) . . ?
C105 Pr1 C302 102.31(8) . . ?
C304 Pr1 C302 53.07(7) . . ?
C202 Pr1 C302 104.07(7) . . ?
C103 Pr1 C104 29.00(7) . . ?
C303 Pr1 C104 105.73(7) . . ?
C203 Pr1 C104 127.56(7) . . ?
C301 Pr1 C104 152.03(7) . . ?
C205 Pr1 C104 75.66(7) . . ?
C305 Pr1 C104 115.97(7) . . ?
C101 Pr1 C104 67.63(8) . . ?
C201 Pr1 C104 101.05(7) . . ?
C105 Pr1 C104 27.74(7) . . ?
C304 Pr1 C104 102.75(7) . . ?
C202 Pr1 C104 125.07(7) . . ?
C302 Pr1 C104 125.61(7) . . ?
C103 Pr1 C204 107.14(7) . . ?
C303 Pr1 C204 125.09(7) . . ?
C203 Pr1 C204 28.99(7) . . ?
C301 Pr1 C204 104.50(7) . . ?
C205 Pr1 C204 27.72(7) . . ?
C305 Pr1 C204 72.70(7) . . ?
C101 Pr1 C204 154.44(7) . . ?
C201 Pr1 C204 67.01(7) . . ?
C105 Pr1 C204 114.99(8) . . ?
C304 Pr1 C204 99.34(7) . . ?
C202 Pr1 C204 52.76(7) . . ?
C302 Pr1 C204 126.41(7) . . ?
C104 Pr1 C204 103.08(7) . . ?
C103 Pr1 C102 28.98(7) . . ?
C303 Pr1 C102 106.67(7) . . ?
C203 Pr1 C102 126.18(7) . . ?
C301 Pr1 C102 110.88(8) . . ?
C205 Pr1 C102 106.35(8) . . ?
C305 Pr1 C102 156.10(7) . . ?
C101 Pr1 C102 27.49(7) . . ?
C201 Pr1 C102 73.53(7) . . ?
C105 Pr1 C102 66.95(7) . . ?
C304 Pr1 C102 128.55(7) . . ?
C202 Pr1 C102 100.01(7) . . ?
C302 Pr1 C102 100.99(7) . . ?
C104 Pr1 C102 52.86(7) . . ?
C204 Pr1 C102 127.95(7) . . ?
C102 C101 Pr1 80.37(15) . . ?
C101 C102 C103 125.8(2) . . ?
C101 C102 C106 116.9(2) . . ?
C103 C102 C106 117.3(2) . . ?
C101 C102 Pr1 72.14(14) . . ?
C103 C102 Pr1 69.33(13) . . ?
C106 C102 Pr1 138.44(15) . . ?
C104 C103 C102 130.5(2) . . ?
C104 C103 Pr1 81.23(13) . . ?
C102 C103 Pr1 81.69(14) . . ?
C105 C104 C103 124.9(2) . . ?
C105 C104 C110 117.6(2) . . ?
C103 C104 C110 117.4(2) . . ?
C105 C104 Pr1 72.82(15) . . ?
C103 C104 Pr1 69.78(13) . . ?
C110 C104 Pr1 136.11(16) . . ?
C104 C105 Pr1 79.44(15) . . ?
C109 C106 C107 108.0(2) . . ?
C109 C106 C108 107.3(2) . . ?
C107 C106 C108 108.4(2) . . ?
C109 C106 C102 115.0(2) . . ?
C107 C106 C102 112.4(2) . . ?
C108 C106 C102 105.41(19) . . ?
C111 C110 C113 107.1(2) . . ?
C111 C110 C112 107.1(2) . . ?
C113 C110 C112 109.1(2) . . ?
C111 C110 C104 115.4(2) . . ?
C113 C110 C104 105.2(2) . . ?
C112 C110 C104 112.7(2) . . ?
C202 C201 Pr1 79.47(15) . . ?
C201 C202 C203 125.5(2) . . ?
C201 C202 C206 117.2(2) . . ?
C203 C202 C206 117.3(2) . . ?
C201 C202 Pr1 72.78(14) . . ?
C203 C202 Pr1 70.08(13) . . ?
C206 C202 Pr1 136.77(16) . . ?
C202 C203 C204 130.1(2) . . ?
C202 C203 Pr1 81.00(14) . . ?
C204 C203 Pr1 81.42(13) . . ?
C205 C204 C203 125.9(2) . . ?
C205 C204 C210 117.2(2) . . ?
C203 C204 C210 116.9(2) . . ?
C205 C204 Pr1 71.04(15) . . ?
C203 C204 Pr1 69.58(13) . . ?
C210 C204 Pr1 139.59(15) . . ?
C204 C205 Pr1 81.24(16) . . ?
C209 C206 C207 107.8(2) . . ?
C209 C206 C208 107.5(2) . . ?
C207 C206 C208 109.2(2) . . ?
C209 C206 C202 114.9(2) . . ?
C207 C206 C202 104.9(2) . . ?
C208 C206 C202 112.3(2) . . ?
C211 C210 C212 107.4(2) . . ?
C211 C210 C213 107.5(2) . . ?
C212 C210 C213 108.8(2) . . ?
C211 C210 C204 115.4(2) . . ?
C212 C210 C204 104.7(2) . . ?
C213 C210 C204 112.80(19) . . ?
C302 C301 Pr1 81.09(16) . . ?
C301 C302 C303 125.5(2) . . ?
C301 C302 C306 117.4(2) . . ?
C303 C302 C306 117.1(2) . . ?
C301 C302 Pr1 71.11(15) . . ?
C303 C302 Pr1 69.89(14) . . ?
C306 C302 Pr1 139.44(16) . . ?
C302 C303 C304 131.0(2) . . ?
C302 C303 Pr1 81.13(14) . . ?
C304 C303 Pr1 80.86(14) . . ?
C305 C304 C303 124.7(2) . . ?
C305 C304 C310 117.0(2) . . ?
C303 C304 C310 118.2(2) . . ?
C305 C304 Pr1 72.79(14) . . ?
C303 C304 Pr1 70.11(13) . . ?
C310 C304 Pr1 135.06(16) . . ?
C304 C305 Pr1 79.44(15) . . ?
C309 C306 C307 109.2(2) . . ?
C309 C306 C308 107.5(2) . . ?
C307 C306 C308 106.8(2) . . ?
C309 C306 C302 105.2(2) . . ?
C307 C306 C302 113.1(2) . . ?
C308 C306 C302 114.8(2) . . ?
C312 C310 C313 108.4(2) . . ?
C312 C310 C311 107.2(2) . . ?
C313 C310 C311 109.2(2) . . ?
C312 C310 C304 114.7(2) . . ?
C313 C310 C304 111.7(2) . . ?
C311 C310 C304 105.5(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C103 Pr1 C101 C102 22.39(14) . . . . ?
C303 Pr1 C101 C102 162.97(17) . . . . ?
C203 Pr1 C101 C102 -71.1(2) . . . . ?
C301 Pr1 C101 C102 -144.12(16) . . . . ?
C205 Pr1 C101 C102 10.9(2) . . . . ?
C305 Pr1 C101 C102 156.76(15) . . . . ?
C201 Pr1 C101 C102 -50.19(16) . . . . ?
C105 Pr1 C101 C102 81.41(16) . . . . ?
C304 Pr1 C101 C102 148.97(15) . . . . ?
C202 Pr1 C101 C102 -68.88(17) . . . . ?
C302 Pr1 C101 C102 -167.99(17) . . . . ?
C104 Pr1 C101 C102 51.44(15) . . . . ?
C204 Pr1 C101 C102 -21.5(3) . . . . ?
Pr1 C101 C102 C103 -46.4(2) . . . . ?
Pr1 C101 C102 C106 135.89(19) . . . . ?
C103 Pr1 C102 C101 -141.1(2) . . . . ?
C303 Pr1 C102 C101 -17.54(17) . . . . ?
C203 Pr1 C102 C101 131.94(16) . . . . ?
C301 Pr1 C102 C101 38.84(17) . . . . ?
C205 Pr1 C102 C101 -171.81(16) . . . . ?
C305 Pr1 C102 C101 -45.6(3) . . . . ?
C201 Pr1 C102 C101 126.78(17) . . . . ?
C105 Pr1 C102 C101 -87.07(17) . . . . ?
C304 Pr1 C102 C101 -39.34(19) . . . . ?
C202 Pr1 C102 C101 118.36(16) . . . . ?
C302 Pr1 C102 C101 11.76(17) . . . . ?
C104 Pr1 C102 C101 -114.90(18) . . . . ?
C204 Pr1 C102 C101 168.43(15) . . . . ?
C303 Pr1 C102 C103 123.58(14) . . . . ?
C203 Pr1 C102 C103 -86.95(15) . . . . ?
C301 Pr1 C102 C103 179.96(13) . . . . ?
C205 Pr1 C102 C103 -30.70(15) . . . . ?
C305 Pr1 C102 C103 95.6(2) . . . . ?
C101 Pr1 C102 C103 141.1(2) . . . . ?
C201 Pr1 C102 C103 -92.11(15) . . . . ?
C105 Pr1 C102 C103 54.05(14) . . . . ?
C304 Pr1 C102 C103 101.77(15) . . . . ?
C202 Pr1 C102 C103 -100.53(14) . . . . ?
C302 Pr1 C102 C103 152.87(14) . . . . ?
C104 Pr1 C102 C103 26.22(13) . . . . ?
C204 Pr1 C102 C103 -50.45(16) . . . . ?
C103 Pr1 C102 C106 108.2(3) . . . . ?
C303 Pr1 C102 C106 -128.2(3) . . . . ?
C203 Pr1 C102 C106 21.3(3) . . . . ?
C301 Pr1 C102 C106 -71.8(3) . . . . ?
C205 Pr1 C102 C106 77.5(3) . . . . ?
C305 Pr1 C102 C106 -156.2(2) . . . . ?
C101 Pr1 C102 C106 -110.7(3) . . . . ?
C201 Pr1 C102 C106 16.1(2) . . . . ?
C105 Pr1 C102 C106 162.3(3) . . . . ?
C304 Pr1 C102 C106 -150.0(2) . . . . ?
C202 Pr1 C102 C106 7.7(3) . . . . ?
C302 Pr1 C102 C106 -98.9(3) . . . . ?
C104 Pr1 C102 C106 134.4(3) . . . . ?
C204 Pr1 C102 C106 57.8(3) . . . . ?
C101 C102 C103 C104 -23.4(4) . . . . ?
C106 C102 C103 C104 154.3(2) . . . . ?
Pr1 C102 C103 C104 -70.9(2) . . . . ?
C101 C102 C103 Pr1 47.5(2) . . . . ?
C106 C102 C103 Pr1 -134.85(18) . . . . ?
C303 Pr1 C103 C104 65.53(16) . . . . ?
C203 Pr1 C103 C104 -114.72(15) . . . . ?
C301 Pr1 C103 C104 133.35(15) . . . . ?
C205 Pr1 C103 C104 -76.31(15) . . . . ?
C305 Pr1 C103 C104 -2.0(2) . . . . ?
C101 Pr1 C103 C104 112.13(16) . . . . ?
C201 Pr1 C103 C104 -146.55(16) . . . . ?
C105 Pr1 C103 C104 22.61(14) . . . . ?
C304 Pr1 C103 C104 31.43(18) . . . . ?
C202 Pr1 C103 C104 -140.92(14) . . . . ?
C302 Pr1 C103 C104 99.74(15) . . . . ?
C204 Pr1 C103 C104 -86.11(15) . . . . ?
C102 Pr1 C103 C104 133.4(2) . . . . ?
C303 Pr1 C103 C102 -67.88(15) . . . . ?
C203 Pr1 C103 C102 111.88(14) . . . . ?
C301 Pr1 C103 C102 -0.06(19) . . . . ?
C205 Pr1 C103 C102 150.28(15) . . . . ?
C305 Pr1 C103 C102 -135.38(15) . . . . ?
C101 Pr1 C103 C102 -21.27(13) . . . . ?
C201 Pr1 C103 C102 80.04(14) . . . . ?
C105 Pr1 C103 C102 -110.79(17) . . . . ?
C304 Pr1 C103 C102 -101.98(15) . . . . ?
C202 Pr1 C103 C102 85.68(14) . . . . ?
C302 Pr1 C103 C102 -33.67(17) . . . . ?
C104 Pr1 C103 C102 -133.4(2) . . . . ?
C204 Pr1 C103 C102 140.49(13) . . . . ?
C102 C103 C104 C105 21.0(4) . . . . ?
Pr1 C103 C104 C105 -50.1(2) . . . . ?
C102 C103 C104 C110 -156.6(2) . . . . ?
Pr1 C103 C104 C110 132.38(19) . . . . ?
C102 C103 C104 Pr1 71.1(2) . . . . ?
C103 Pr1 C104 C105 138.8(2) . . . . ?
C303 Pr1 C104 C105 13.39(18) . . . . ?
C203 Pr1 C104 C105 -136.77(16) . . . . ?
C301 Pr1 C104 C105 50.8(2) . . . . ?
C205 Pr1 C104 C105 -123.45(18) . . . . ?
C305 Pr1 C104 C105 -42.42(18) . . . . ?
C101 Pr1 C104 C105 85.71(17) . . . . ?
C201 Pr1 C104 C105 171.96(17) . . . . ?
C304 Pr1 C104 C105 -16.43(18) . . . . ?
C202 Pr1 C104 C105 -172.75(16) . . . . ?
C302 Pr1 C104 C105 37.01(19) . . . . ?
C204 Pr1 C104 C105 -119.34(17) . . . . ?
C102 Pr1 C104 C105 112.63(19) . . . . ?
C303 Pr1 C104 C103 -125.45(14) . . . . ?
C203 Pr1 C104 C103 84.40(16) . . . . ?
C301 Pr1 C104 C103 -88.0(2) . . . . ?
C205 Pr1 C104 C103 97.71(15) . . . . ?
C305 Pr1 C104 C103 178.74(14) . . . . ?
C101 Pr1 C104 C103 -53.12(14) . . . . ?
C201 Pr1 C104 C103 33.13(16) . . . . ?
C105 Pr1 C104 C103 -138.8(2) . . . . ?
C304 Pr1 C104 C103 -155.26(14) . . . . ?
C202 Pr1 C104 C103 48.41(17) . . . . ?
C302 Pr1 C104 C103 -101.83(15) . . . . ?
C204 Pr1 C104 C103 101.82(15) . . . . ?
C102 Pr1 C104 C103 -26.20(13) . . . . ?
C103 Pr1 C104 C110 -108.9(3) . . . . ?
C303 Pr1 C104 C110 125.7(2) . . . . ?
C203 Pr1 C104 C110 -24.5(3) . . . . ?
C301 Pr1 C104 C110 163.1(2) . . . . ?
C205 Pr1 C104 C110 -11.2(2) . . . . ?
C305 Pr1 C104 C110 69.9(2) . . . . ?
C101 Pr1 C104 C110 -162.0(2) . . . . ?
C201 Pr1 C104 C110 -75.8(2) . . . . ?
C105 Pr1 C104 C110 112.3(3) . . . . ?
C304 Pr1 C104 C110 95.8(2) . . . . ?
C202 Pr1 C104 C110 -60.5(2) . . . . ?
C302 Pr1 C104 C110 149.3(2) . . . . ?
C204 Pr1 C104 C110 -7.1(2) . . . . ?
C102 Pr1 C104 C110 -135.1(3) . . . . ?
C103 C104 C105 Pr1 48.9(2) . . . . ?
C110 C104 C105 Pr1 -133.6(2) . . . . ?
C103 Pr1 C105 C104 -23.61(14) . . . . ?
C303 Pr1 C105 C104 -166.86(17) . . . . ?
C203 Pr1 C105 C104 67.3(2) . . . . ?
C301 Pr1 C105 C104 -151.62(15) . . . . ?
C205 Pr1 C105 C104 53.97(17) . . . . ?
C305 Pr1 C105 C104 142.53(16) . . . . ?
C101 Pr1 C105 C104 -82.83(17) . . . . ?
C201 Pr1 C105 C104 -10.1(2) . . . . ?
C304 Pr1 C105 C104 163.49(18) . . . . ?
C202 Pr1 C105 C104 12.9(3) . . . . ?
C302 Pr1 C105 C104 -149.94(16) . . . . ?
C204 Pr1 C105 C104 69.52(17) . . . . ?
C102 Pr1 C105 C104 -53.10(16) . . . . ?
C101 C102 C106 C109 -164.1(2) . . . . ?
C103 C102 C106 C109 18.0(3) . . . . ?
Pr1 C102 C106 C109 -71.1(3) . . . . ?
C101 C102 C106 C107 -40.0(3) . . . . ?
C103 C102 C106 C107 142.1(2) . . . . ?
Pr1 C102 C106 C107 53.0(3) . . . . ?
C101 C102 C106 C108 77.9(3) . . . . ?
C103 C102 C106 C108 -100.0(3) . . . . ?
Pr1 C102 C106 C108 171.0(2) . . . . ?
C105 C104 C110 C111 155.7(2) . . . . ?
C103 C104 C110 C111 -26.6(3) . . . . ?
Pr1 C104 C110 C111 62.1(3) . . . . ?
C105 C104 C110 C113 -86.5(3) . . . . ?
C103 C104 C110 C113 91.2(2) . . . . ?
Pr1 C104 C110 C113 179.87(18) . . . . ?
C105 C104 C110 C112 32.2(3) . . . . ?
C103 C104 C110 C112 -150.1(2) . . . . ?
Pr1 C104 C110 C112 -61.4(3) . . . . ?
C103 Pr1 C201 C202 168.19(18) . . . . ?
C303 Pr1 C201 C202 -66.4(2) . . . . ?
C203 Pr1 C201 C202 23.26(15) . . . . ?
C301 Pr1 C201 C202 -51.34(17) . . . . ?
C205 Pr1 C201 C202 82.64(17) . . . . ?
C305 Pr1 C201 C202 14.0(2) . . . . ?
C101 Pr1 C201 C202 -140.26(17) . . . . ?
C105 Pr1 C201 C202 157.16(16) . . . . ?
C304 Pr1 C201 C202 -8.1(3) . . . . ?
C302 Pr1 C201 C202 -67.78(18) . . . . ?
C104 Pr1 C201 C202 152.39(16) . . . . ?
C204 Pr1 C201 C202 52.74(16) . . . . ?
C102 Pr1 C201 C202 -161.96(18) . . . . ?
Pr1 C201 C202 C203 -48.7(2) . . . . ?
Pr1 C201 C202 C206 134.3(2) . . . . ?
C103 Pr1 C202 C201 -11.83(18) . . . . ?
C303 Pr1 C202 C201 138.65(16) . . . . ?
C203 Pr1 C202 C201 -139.4(2) . . . . ?
C301 Pr1 C202 C201 126.83(18) . . . . ?
C205 Pr1 C202 C201 -86.15(17) . . . . ?
C305 Pr1 C202 C201 -169.07(17) . . . . ?
C101 Pr1 C202 C201 43.47(18) . . . . ?
C105 Pr1 C202 C201 -41.0(3) . . . . ?
C304 Pr1 C202 C201 175.68(16) . . . . ?
C302 Pr1 C202 C201 121.66(17) . . . . ?
C104 Pr1 C202 C201 -33.76(19) . . . . ?
C204 Pr1 C202 C201 -113.01(19) . . . . ?
C102 Pr1 C202 C201 17.55(18) . . . . ?
C103 Pr1 C202 C203 127.55(15) . . . . ?
C303 Pr1 C202 C203 -81.97(17) . . . . ?
C301 Pr1 C202 C203 -93.78(15) . . . . ?
C205 Pr1 C202 C203 53.23(15) . . . . ?
C305 Pr1 C202 C203 -29.68(16) . . . . ?
C101 Pr1 C202 C203 -177.14(14) . . . . ?
C201 Pr1 C202 C203 139.4(2) . . . . ?
C105 Pr1 C202 C203 98.3(2) . . . . ?
C304 Pr1 C202 C203 -44.93(18) . . . . ?
C302 Pr1 C202 C203 -98.96(15) . . . . ?
C104 Pr1 C202 C203 105.63(15) . . . . ?
C204 Pr1 C202 C203 26.37(14) . . . . ?
C102 Pr1 C202 C203 156.93(15) . . . . ?
C103 Pr1 C202 C206 -123.4(2) . . . . ?
C303 Pr1 C202 C206 27.0(3) . . . . ?
C203 Pr1 C202 C206 109.0(3) . . . . ?
C301 Pr1 C202 C206 15.2(2) . . . . ?
C205 Pr1 C202 C206 162.2(3) . . . . ?
C305 Pr1 C202 C206 79.3(2) . . . . ?
C101 Pr1 C202 C206 -68.1(2) . . . . ?
C201 Pr1 C202 C206 -111.6(3) . . . . ?
C105 Pr1 C202 C206 -152.6(2) . . . . ?
C304 Pr1 C202 C206 64.1(3) . . . . ?
C302 Pr1 C202 C206 10.1(2) . . . . ?
C104 Pr1 C202 C206 -145.4(2) . . . . ?
C204 Pr1 C202 C206 135.4(3) . . . . ?
C102 Pr1 C202 C206 -94.0(2) . . . . ?
C201 C202 C203 C204 -20.9(4) . . . . ?
C206 C202 C203 C204 156.1(2) . . . . ?
Pr1 C202 C203 C204 -70.7(2) . . . . ?
C201 C202 C203 Pr1 49.8(3) . . . . ?
C206 C202 C203 Pr1 -133.2(2) . . . . ?
C103 Pr1 C203 C202 -62.41(17) . . . . ?
C303 Pr1 C203 C202 117.35(15) . . . . ?
C301 Pr1 C203 C202 80.23(15) . . . . ?
C205 Pr1 C203 C202 -112.29(17) . . . . ?
C305 Pr1 C203 C202 150.40(16) . . . . ?
C101 Pr1 C203 C202 4.2(2) . . . . ?
C201 Pr1 C203 C202 -22.35(14) . . . . ?
C105 Pr1 C203 C202 -128.94(16) . . . . ?
C304 Pr1 C203 C202 144.40(15) . . . . ?
C302 Pr1 C203 C202 89.12(15) . . . . ?
C104 Pr1 C203 C202 -96.15(16) . . . . ?
C204 Pr1 C203 C202 -133.2(2) . . . . ?
C102 Pr1 C203 C202 -28.56(18) . . . . ?
C103 Pr1 C203 C204 70.75(15) . . . . ?
C303 Pr1 C203 C204 -109.50(14) . . . . ?
C301 Pr1 C203 C204 -146.61(15) . . . . ?
C205 Pr1 C203 C204 20.86(13) . . . . ?
C305 Pr1 C203 C204 -76.44(15) . . . . ?
C101 Pr1 C203 C204 137.34(15) . . . . ?
C201 Pr1 C203 C204 110.81(17) . . . . ?
C105 Pr1 C203 C204 4.2(2) . . . . ?
C304 Pr1 C203 C204 -82.45(15) . . . . ?
C202 Pr1 C203 C204 133.2(2) . . . . ?
C302 Pr1 C203 C204 -137.72(14) . . . . ?
C104 Pr1 C203 C204 37.00(17) . . . . ?
C102 Pr1 C203 C204 104.60(15) . . . . ?
C202 C203 C204 C205 24.7(4) . . . . ?
Pr1 C203 C204 C205 -45.8(2) . . . . ?
C202 C203 C204 C210 -153.3(2) . . . . ?
Pr1 C203 C204 C210 136.24(19) . . . . ?
C202 C203 C204 Pr1 70.5(2) . . . . ?
C103 Pr1 C204 C205 21.18(17) . . . . ?
C303 Pr1 C204 C205 -128.80(15) . . . . ?
C203 Pr1 C204 C205 142.1(2) . . . . ?
C301 Pr1 C204 C205 176.15(15) . . . . ?
C305 Pr1 C204 C205 -122.08(17) . . . . ?
C101 Pr1 C204 C205 56.6(2) . . . . ?
C201 Pr1 C204 C205 88.02(16) . . . . ?
C105 Pr1 C204 C205 -35.18(17) . . . . ?
C304 Pr1 C204 C205 -114.13(16) . . . . ?
C202 Pr1 C204 C205 115.77(17) . . . . ?
C302 Pr1 C204 C205 -164.68(15) . . . . ?
C104 Pr1 C204 C205 -8.59(16) . . . . ?
C102 Pr1 C204 C205 44.20(18) . . . . ?
C103 Pr1 C204 C203 -120.90(14) . . . . ?
C303 Pr1 C204 C203 89.11(15) . . . . ?
C301 Pr1 C204 C203 34.07(15) . . . . ?
C205 Pr1 C204 C203 -142.1(2) . . . . ?
C305 Pr1 C204 C203 95.84(15) . . . . ?
C101 Pr1 C204 C203 -85.5(2) . . . . ?
C201 Pr1 C204 C203 -54.06(14) . . . . ?
C105 Pr1 C204 C203 -177.27(13) . . . . ?
C304 Pr1 C204 C203 103.79(14) . . . . ?
C202 Pr1 C204 C203 -26.31(13) . . . . ?
C302 Pr1 C204 C203 53.24(16) . . . . ?
C104 Pr1 C204 C203 -150.67(14) . . . . ?
C102 Pr1 C204 C203 -97.89(15) . . . . ?
C103 Pr1 C204 C210 131.2(2) . . . . ?
C303 Pr1 C204 C210 -18.8(3) . . . . ?
C203 Pr1 C204 C210 -107.9(3) . . . . ?
C301 Pr1 C204 C210 -73.8(3) . . . . ?
C205 Pr1 C204 C210 110.0(3) . . . . ?
C305 Pr1 C204 C210 -12.1(2) . . . . ?
C101 Pr1 C204 C210 166.6(2) . . . . ?
C201 Pr1 C204 C210 -162.0(3) . . . . ?
C105 Pr1 C204 C210 74.8(3) . . . . ?
C304 Pr1 C204 C210 -4.1(3) . . . . ?
C202 Pr1 C204 C210 -134.2(3) . . . . ?
C302 Pr1 C204 C210 -54.7(3) . . . . ?
C104 Pr1 C204 C210 101.4(3) . . . . ?
C102 Pr1 C204 C210 154.2(2) . . . . ?
C203 C204 C205 Pr1 45.3(2) . . . . ?
C210 C204 C205 Pr1 -136.78(19) . . . . ?
C103 Pr1 C205 C204 -159.55(16) . . . . ?
C303 Pr1 C205 C204 73.69(18) . . . . ?
C203 Pr1 C205 C204 -21.78(14) . . . . ?
C301 Pr1 C205 C204 -5.0(2) . . . . ?
C305 Pr1 C205 C204 54.03(16) . . . . ?
C101 Pr1 C205 C204 -150.25(14) . . . . ?
C201 Pr1 C205 C204 -80.52(16) . . . . ?
C105 Pr1 C205 C204 148.50(16) . . . . ?
C304 Pr1 C205 C204 72.64(16) . . . . ?
C202 Pr1 C205 C204 -50.65(15) . . . . ?
C302 Pr1 C205 C204 27.4(3) . . . . ?
C104 Pr1 C205 C204 171.36(17) . . . . ?
C102 Pr1 C205 C204 -145.05(15) . . . . ?
C201 C202 C206 C209 -157.7(2) . . . . ?
C203 C202 C206 C209 25.1(3) . . . . ?
Pr1 C202 C206 C209 -64.2(3) . . . . ?
C201 C202 C206 C207 84.1(3) . . . . ?
C203 C202 C206 C207 -93.1(3) . . . . ?
Pr1 C202 C206 C207 177.52(19) . . . . ?
C201 C202 C206 C208 -34.4(3) . . . . ?
C203 C202 C206 C208 148.4(2) . . . . ?
Pr1 C202 C206 C208 59.1(3) . . . . ?
C205 C204 C210 C211 156.8(2) . . . . ?
C203 C204 C210 C211 -25.1(3) . . . . ?
Pr1 C204 C210 C211 64.5(3) . . . . ?
C205 C204 C210 C212 -85.4(3) . . . . ?
C203 C204 C210 C212 92.7(3) . . . . ?
Pr1 C204 C210 C212 -177.7(2) . . . . ?
C205 C204 C210 C213 32.7(3) . . . . ?
C203 C204 C210 C213 -149.2(2) . . . . ?
Pr1 C204 C210 C213 -59.7(3) . . . . ?
C103 Pr1 C301 C302 -73.35(19) . . . . ?
C303 Pr1 C301 C302 22.28(14) . . . . ?
C203 Pr1 C301 C302 161.49(17) . . . . ?
C205 Pr1 C301 C302 147.91(15) . . . . ?
C305 Pr1 C301 C302 80.98(16) . . . . ?
C101 Pr1 C301 C302 -56.55(16) . . . . ?
C201 Pr1 C301 C302 -147.25(16) . . . . ?
C105 Pr1 C301 C302 3.5(2) . . . . ?
C304 Pr1 C301 C302 51.08(15) . . . . ?
C202 Pr1 C301 C302 -169.19(17) . . . . ?
C104 Pr1 C301 C302 -24.6(3) . . . . ?
C204 Pr1 C301 C302 145.50(15) . . . . ?
C102 Pr1 C301 C302 -73.38(16) . . . . ?
Pr1 C301 C302 C303 -46.3(2) . . . . ?
Pr1 C301 C302 C306 136.6(2) . . . . ?
C103 Pr1 C302 C301 130.10(16) . . . . ?
C303 Pr1 C302 C301 -141.1(2) . . . . ?
C203 Pr1 C302 C301 -19.06(17) . . . . ?
C205 Pr1 C302 C301 -58.4(2) . . . . ?
C305 Pr1 C302 C301 -87.51(17) . . . . ?
C101 Pr1 C302 C301 119.83(17) . . . . ?
C201 Pr1 C302 C301 37.24(18) . . . . ?
C105 Pr1 C302 C301 -177.25(16) . . . . ?
C304 Pr1 C302 C301 -115.37(18) . . . . ?
C202 Pr1 C302 C301 10.85(17) . . . . ?
C104 Pr1 C302 C301 166.09(15) . . . . ?
C204 Pr1 C302 C301 -42.96(18) . . . . ?
C102 Pr1 C302 C301 114.21(16) . . . . ?
C103 Pr1 C302 C303 -88.76(15) . . . . ?
C203 Pr1 C302 C303 122.09(14) . . . . ?
C301 Pr1 C302 C303 141.1(2) . . . . ?
C205 Pr1 C302 C303 82.8(2) . . . . ?
C305 Pr1 C302 C303 53.63(14) . . . . ?
C101 Pr1 C302 C303 -99.02(15) . . . . ?
C201 Pr1 C302 C303 178.38(13) . . . . ?
C105 Pr1 C302 C303 -36.10(15) . . . . ?
C304 Pr1 C302 C303 25.78(13) . . . . ?
C202 Pr1 C302 C303 152.00(14) . . . . ?
C104 Pr1 C302 C303 -52.76(16) . . . . ?
C204 Pr1 C302 C303 98.19(15) . . . . ?
C102 Pr1 C302 C303 -104.64(14) . . . . ?
C103 Pr1 C302 C306 19.7(3) . . . . ?
C303 Pr1 C302 C306 108.5(3) . . . . ?
C203 Pr1 C302 C306 -129.4(2) . . . . ?
C301 Pr1 C302 C306 -110.4(3) . . . . ?
C205 Pr1 C302 C306 -168.7(2) . . . . ?
C305 Pr1 C302 C306 162.1(3) . . . . ?
C101 Pr1 C302 C306 9.5(2) . . . . ?
C201 Pr1 C302 C306 -73.1(3) . . . . ?
C105 Pr1 C302 C306 72.4(3) . . . . ?
C304 Pr1 C302 C306 134.3(3) . . . . ?
C202 Pr1 C302 C306 -99.5(3) . . . . ?
C104 Pr1 C302 C306 55.7(3) . . . . ?
C204 Pr1 C302 C306 -153.3(2) . . . . ?
C102 Pr1 C302 C306 3.9(3) . . . . ?
C301 C302 C303 C304 -22.8(4) . . . . ?
C306 C302 C303 C304 154.2(2) . . . . ?
Pr1 C302 C303 C304 -69.6(3) . . . . ?
C301 C302 C303 Pr1 46.8(2) . . . . ?
C306 C302 C303 Pr1 -136.17(19) . . . . ?
C103 Pr1 C303 C302 110.46(14) . . . . ?
C203 Pr1 C303 C302 -69.29(16) . . . . ?
C301 Pr1 C303 C302 -21.41(13) . . . . ?
C205 Pr1 C303 C302 -136.30(14) . . . . ?
C305 Pr1 C303 C302 -111.31(16) . . . . ?
C101 Pr1 C303 C302 74.41(14) . . . . ?
C201 Pr1 C303 C302 -2.6(2) . . . . ?
C105 Pr1 C303 C302 144.06(15) . . . . ?
C304 Pr1 C303 C302 -134.2(2) . . . . ?
C202 Pr1 C303 C302 -35.80(17) . . . . ?
C104 Pr1 C303 C302 137.75(14) . . . . ?
C204 Pr1 C303 C302 -103.23(15) . . . . ?
C102 Pr1 C303 C302 82.52(14) . . . . ?
C103 Pr1 C303 C304 -115.29(14) . . . . ?
C203 Pr1 C303 C304 64.96(16) . . . . ?
C301 Pr1 C303 C304 112.84(16) . . . . ?
C205 Pr1 C303 C304 -2.05(19) . . . . ?
C305 Pr1 C303 C304 22.94(13) . . . . ?
C101 Pr1 C303 C304 -151.34(15) . . . . ?
C201 Pr1 C303 C304 131.68(16) . . . . ?
C105 Pr1 C303 C304 -81.70(15) . . . . ?
C202 Pr1 C303 C304 98.45(15) . . . . ?
C302 Pr1 C303 C304 134.2(2) . . . . ?
C104 Pr1 C303 C304 -88.01(14) . . . . ?
C204 Pr1 C303 C304 31.01(17) . . . . ?
C102 Pr1 C303 C304 -143.23(14) . . . . ?
C302 C303 C304 C305 19.0(4) . . . . ?
Pr1 C303 C304 C305 -50.7(2) . . . . ?
C302 C303 C304 C310 -159.0(2) . . . . ?
Pr1 C303 C304 C310 131.3(2) . . . . ?
C302 C303 C304 Pr1 69.7(3) . . . . ?
C103 Pr1 C304 C305 -137.29(16) . . . . ?
C303 Pr1 C304 C305 138.2(2) . . . . ?
C203 Pr1 C304 C305 12.67(18) . . . . ?
C301 Pr1 C304 C305 85.51(17) . . . . ?
C205 Pr1 C304 C305 -43.21(18) . . . . ?
C101 Pr1 C304 C305 167.69(17) . . . . ?
C201 Pr1 C304 C305 38.1(3) . . . . ?
C105 Pr1 C304 C305 -130.06(18) . . . . ?
C202 Pr1 C304 C305 33.4(2) . . . . ?
C302 Pr1 C304 C305 112.51(18) . . . . ?
C104 Pr1 C304 C305 -122.27(17) . . . . ?
C204 Pr1 C304 C305 -16.47(18) . . . . ?
C102 Pr1 C304 C305 -174.60(16) . . . . ?
C103 Pr1 C304 C303 84.47(16) . . . . ?
C203 Pr1 C304 C303 -125.57(14) . . . . ?
C301 Pr1 C304 C303 -52.73(14) . . . . ?
C205 Pr1 C304 C303 178.55(14) . . . . ?
C305 Pr1 C304 C303 -138.2(2) . . . . ?
C101 Pr1 C304 C303 29.45(16) . . . . ?
C201 Pr1 C304 C303 -100.2(2) . . . . ?
C105 Pr1 C304 C303 91.70(15) . . . . ?
C202 Pr1 C304 C303 -104.87(15) . . . . ?
C302 Pr1 C304 C303 -25.73(13) . . . . ?
C104 Pr1 C304 C303 99.49(14) . . . . ?
C204 Pr1 C304 C303 -154.71(14) . . . . ?
C102 Pr1 C304 C303 47.16(17) . . . . ?
C103 Pr1 C304 C310 -26.0(3) . . . . ?
C303 Pr1 C304 C310 -110.5(3) . . . . ?
C203 Pr1 C304 C310 124.0(2) . . . . ?
C301 Pr1 C304 C310 -163.2(2) . . . . ?
C205 Pr1 C304 C310 68.1(2) . . . . ?
C305 Pr1 C304 C310 111.3(3) . . . . ?
C101 Pr1 C304 C310 -81.0(2) . . . . ?
C201 Pr1 C304 C310 149.4(2) . . . . ?
C105 Pr1 C304 C310 -18.8(2) . . . . ?
C202 Pr1 C304 C310 144.6(2) . . . . ?
C302 Pr1 C304 C310 -136.2(3) . . . . ?
C104 Pr1 C304 C310 -11.0(2) . . . . ?
C204 Pr1 C304 C310 94.8(2) . . . . ?
C102 Pr1 C304 C310 -63.3(3) . . . . ?
C303 C304 C305 Pr1 49.6(2) . . . . ?
C310 C304 C305 Pr1 -132.4(2) . . . . ?
C103 Pr1 C305 C304 67.6(2) . . . . ?
C303 Pr1 C305 C304 -23.95(15) . . . . ?
C203 Pr1 C305 C304 -167.46(18) . . . . ?
C301 Pr1 C305 C304 -83.29(17) . . . . ?
C205 Pr1 C305 C304 139.75(17) . . . . ?
C101 Pr1 C305 C304 -16.2(2) . . . . ?
C201 Pr1 C305 C304 -159.90(16) . . . . ?
C105 Pr1 C305 C304 48.18(18) . . . . ?
C202 Pr1 C305 C304 -153.27(16) . . . . ?
C302 Pr1 C305 C304 -53.29(16) . . . . ?
C104 Pr1 C305 C304 66.54(18) . . . . ?
C204 Pr1 C305 C304 162.97(18) . . . . ?
C102 Pr1 C305 C304 10.5(3) . . . . ?
C301 C302 C306 C309 88.6(3) . . . . ?
C303 C302 C306 C309 -88.7(3) . . . . ?
Pr1 C302 C306 C309 -178.8(2) . . . . ?
C301 C302 C306 C307 -30.5(3) . . . . ?
C303 C302 C306 C307 152.2(2) . . . . ?
Pr1 C302 C306 C307 62.1(3) . . . . ?
C301 C302 C306 C308 -153.4(2) . . . . ?
C303 C302 C306 C308 29.4(3) . . . . ?
Pr1 C302 C306 C308 -60.8(3) . . . . ?
C305 C304 C310 C312 164.5(2) . . . . ?
C303 C304 C310 C312 -17.3(3) . . . . ?
Pr1 C304 C310 C312 72.2(3) . . . . ?
C305 C304 C310 C313 40.7(3) . . . . ?
C303 C304 C310 C313 -141.2(2) . . . . ?
Pr1 C304 C310 C313 -51.7(3) . . . . ?
C305 C304 C310 C311 -77.8(3) . . . . ?
C303 C304 C310 C311 100.4(3) . . . . ?
Pr1 C304 C310 C311 -170.12(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.963
_diffrn_reflns_theta_full        30.03
_diffrn_measured_fraction_theta_full 0.963
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.115

####################################################################### 
# 
# 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_mr20_neu
_database_code_depnum_ccdc_archive 'CCDC 1855360'
_audit_update_record             
;
2018-07-12 deposited with the CCDC.
2018-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H82 O2 Y2'
_chemical_formula_weight         856.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Y Y -0.2670 2.0244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

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

_cell_length_a                   10.10986(14)
_cell_length_b                   20.1309(2)
_cell_length_c                   22.7725(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4634.67(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    37700
_cell_measurement_theta_min      3.8570
_cell_measurement_theta_max      75.9110

_exptl_crystal_description       irregular
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1832
_exptl_absorpt_coefficient_mu    3.581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74831
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Atlas, Nova'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 10.3543
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            97035
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.88
_diffrn_reflns_theta_max         76.30
_reflns_number_total             9708
_reflns_number_gt                9155
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97

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

 The t-butyl group at C23 is disordered over two positions. The THF at O2
 is also disordered over two positions; the O2 site is common to both.
 Appropriate restraints were employed to improve refinement stability,
 but the dimensions of the minor components are not entirely satisfactory.
 Dimensions of disordered groups should always be interpreted with
 caution.

 CH and CH2 hydrogen atoms of the pentadienyl ligands were refined freely,
 but with C-H distance restraints (SADI) for chemically equivalent
 hydrogens.

 The compound crystallizes by accident in a chiral (Sohncke) space group;
 it is not enantiomerically pure. The structure was refined as an
 inversion twin with components 0.485, 0.515(8).
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0382P)²+0.2638P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.485(8)
_chemical_absolute_configuration .
_refine_ls_number_reflns         9708
_refine_ls_number_parameters     556
_refine_ls_number_restraints     98
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0250
_refine_ls_wR_factor_ref         0.0619
_refine_ls_wR_factor_gt          0.0601
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.033
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.730080(19) 0.531031(10) 0.546886(7) 0.01789(5) Uani 1 1 d . . .
Y2 Y 0.608544(18) 0.467277(10) 0.662730(7) 0.01744(5) Uani 1 1 d . B .
C1 C 0.5448(3) 0.56924(11) 0.60345(10) 0.0209(4) Uani 1 1 d D . .
H1 H 0.458(2) 0.5708(14) 0.5986(12) 0.015(6) Uiso 1 1 d D . .
C2 C 0.6057(3) 0.63108(11) 0.59763(9) 0.0200(4) Uani 1 1 d . . .
C3 C 0.7451(3) 0.64010(11) 0.60500(10) 0.0205(5) Uani 1 1 d D . .
H3 H 0.783(3) 0.6800(11) 0.5947(12) 0.024(7) Uiso 1 1 d D . .
C4 C 0.8382(3) 0.59886(12) 0.63694(10) 0.0208(4) Uani 1 1 d . . .
C5 C 0.8148(2) 0.53168(13) 0.64636(8) 0.0200(4) Uani 1 1 d D . .
H5 H 0.880(2) 0.5105(12) 0.6659(11) 0.012(6) Uiso 1 1 d D . .
C6 C 0.5310(3) 0.69563(11) 0.57892(10) 0.0231(5) Uani 1 1 d . . .
C7 C 0.3828(3) 0.68495(13) 0.57109(14) 0.0372(6) Uani 1 1 d . . .
H7A H 0.3677 0.6527 0.5396 0.056 Uiso 1 1 calc R . .
H7B H 0.3406 0.7272 0.5609 0.056 Uiso 1 1 calc R . .
H7C H 0.3450 0.6680 0.6078 0.056 Uiso 1 1 calc R . .
C8 C 0.5849(3) 0.72255(13) 0.52065(11) 0.0347(6) Uani 1 1 d . . .
H8A H 0.5717 0.6894 0.4897 0.052 Uiso 1 1 calc R . .
H8B H 0.6795 0.7320 0.5247 0.052 Uiso 1 1 calc R . .
H8C H 0.5378 0.7635 0.5103 0.052 Uiso 1 1 calc R . .
C9 C 0.5511(3) 0.74949(12) 0.62628(11) 0.0301(5) Uani 1 1 d . . .
H9A H 0.5073 0.7906 0.6139 0.045 Uiso 1 1 calc R . .
H9B H 0.6459 0.7578 0.6315 0.045 Uiso 1 1 calc R . .
H9C H 0.5129 0.7343 0.6635 0.045 Uiso 1 1 calc R . .
C10 C 0.9617(2) 0.63548(11) 0.66095(11) 0.0233(5) Uani 1 1 d . . .
C11 C 1.0736(3) 0.58823(14) 0.67782(13) 0.0345(6) Uani 1 1 d . . .
H11A H 1.1483 0.6139 0.6933 0.052 Uiso 1 1 calc R . .
H11B H 1.1022 0.5634 0.6431 0.052 Uiso 1 1 calc R . .
H11C H 1.0423 0.5572 0.7079 0.052 Uiso 1 1 calc R . .
C12 C 0.9175(3) 0.67254(14) 0.71690(11) 0.0329(6) Uani 1 1 d . . .
H12A H 0.8820 0.6406 0.7453 0.049 Uiso 1 1 calc R . .
H12B H 0.8489 0.7050 0.7068 0.049 Uiso 1 1 calc R . .
H12C H 0.9935 0.6956 0.7342 0.049 Uiso 1 1 calc R . .
C13 C 1.0196(3) 0.68732(13) 0.61848(11) 0.0294(5) Uani 1 1 d . . .
H13A H 0.9531 0.7215 0.6104 0.044 Uiso 1 1 calc R . .
H13B H 1.0449 0.6655 0.5817 0.044 Uiso 1 1 calc R . .
H13C H 1.0977 0.7079 0.6363 0.044 Uiso 1 1 calc R . .
C14 C 0.5914(3) 0.55342(12) 0.44464(11) 0.0255(5) Uani 1 1 d D . .
H14A H 0.4974(18) 0.5514(16) 0.4424(14) 0.032(8) Uiso 1 1 d D . .
H14B H 0.637(3) 0.5946(11) 0.4472(13) 0.024(7) Uiso 1 1 d D . .
C15 C 0.6634(3) 0.49704(12) 0.43212(10) 0.0222(5) Uani 1 1 d . . .
C16 C 0.8036(3) 0.48904(11) 0.44036(10) 0.0217(5) Uani 1 1 d D . .
H16 H 0.835(3) 0.4463(11) 0.4326(12) 0.019(7) Uiso 1 1 d D . .
C17 C 0.9029(2) 0.53665(12) 0.45588(9) 0.0229(4) Uani 1 1 d . A .
C18 C 0.8813(3) 0.60307(12) 0.46864(10) 0.0250(5) Uani 1 1 d D . .
H18A H 0.801(2) 0.6244(15) 0.4580(13) 0.029(8) Uiso 1 1 d D . .
H18B H 0.953(2) 0.6309(13) 0.4802(13) 0.024(7) Uiso 1 1 d D . .
C19 C 0.5827(3) 0.43632(13) 0.40980(11) 0.0265(5) Uani 1 1 d . . .
C20 C 0.4651(3) 0.42011(13) 0.45001(12) 0.0302(5) Uani 1 1 d . . .
H20A H 0.4085 0.3869 0.4310 0.045 Uiso 1 1 calc R . .
H20B H 0.4139 0.4606 0.4573 0.045 Uiso 1 1 calc R . .
H20C H 0.4979 0.4024 0.4874 0.045 Uiso 1 1 calc R . .
C21 C 0.6622(3) 0.37259(13) 0.40297(13) 0.0326(6) Uani 1 1 d . . .
H21A H 0.7005 0.3602 0.4409 0.049 Uiso 1 1 calc R . .
H21B H 0.7333 0.3796 0.3744 0.049 Uiso 1 1 calc R . .
H21C H 0.6040 0.3369 0.3892 0.049 Uiso 1 1 calc R . .
C22 C 0.5285(3) 0.45510(14) 0.34855(11) 0.0341(6) Uani 1 1 d . . .
H22A H 0.4774 0.4179 0.3326 0.051 Uiso 1 1 calc R . .
H22B H 0.6025 0.4651 0.3222 0.051 Uiso 1 1 calc R . .
H22C H 0.4714 0.4942 0.3520 0.051 Uiso 1 1 calc R . .
C23 C 1.0469(3) 0.50947(12) 0.46166(11) 0.0260(5) Uani 1 1 d D . .
C24 C 1.0518(4) 0.45037(18) 0.50519(17) 0.0381(9) Uani 0.801(6) 1 d PD A 1
H24A H 1.1428 0.4340 0.5082 0.057 Uiso 0.801(6) 1 calc PR A 1
H24B H 0.9942 0.4146 0.4910 0.057 Uiso 0.801(6) 1 calc PR A 1
H24C H 1.0214 0.4651 0.5439 0.057 Uiso 0.801(6) 1 calc PR A 1
C25 C 1.1455(4) 0.5610(2) 0.4855(2) 0.0413(10) Uani 0.801(6) 1 d PDU A 1
H25A H 1.2339 0.5411 0.4877 0.062 Uiso 0.801(6) 1 calc PR A 1
H25B H 1.1178 0.5751 0.5248 0.062 Uiso 0.801(6) 1 calc PR A 1
H25C H 1.1478 0.5995 0.4593 0.062 Uiso 0.801(6) 1 calc PR A 1
C26 C 1.0934(4) 0.4869(2) 0.40189(16) 0.0479(12) Uani 0.801(6) 1 d PD A 1
H26A H 1.0917 0.5245 0.3746 0.072 Uiso 0.801(6) 1 calc PR A 1
H26B H 1.0349 0.4518 0.3873 0.072 Uiso 0.801(6) 1 calc PR A 1
H26C H 1.1839 0.4698 0.4049 0.072 Uiso 0.801(6) 1 calc PR A 1
C24' C 1.1164(18) 0.5345(10) 0.5135(6) 0.052(4) Uiso 0.199(6) 1 d PDU A 2
H24D H 1.0870 0.5099 0.5483 0.078 Uiso 0.199(6) 1 calc PR A 2
H24E H 1.0970 0.5818 0.5186 0.078 Uiso 0.199(6) 1 calc PR A 2
H24F H 1.2119 0.5284 0.5084 0.078 Uiso 0.199(6) 1 calc PR A 2
C25' C 1.1161(15) 0.5374(8) 0.4036(5) 0.040(4) Uiso 0.199(6) 1 d PD A 2
H25D H 1.1184 0.5860 0.4051 0.060 Uiso 0.199(6) 1 calc PR A 2
H25E H 1.0659 0.5231 0.3691 0.060 Uiso 0.199(6) 1 calc PR A 2
H25F H 1.2067 0.5202 0.4011 0.060 Uiso 0.199(6) 1 calc PR A 2
C26' C 1.056(2) 0.4345(6) 0.4542(8) 0.051(5) Uiso 0.199(6) 1 d PD A 2
H26D H 1.1435 0.4191 0.4662 0.077 Uiso 0.199(6) 1 calc PR A 2
H26E H 1.0404 0.4229 0.4129 0.077 Uiso 0.199(6) 1 calc PR A 2
H26F H 0.9882 0.4130 0.4787 0.077 Uiso 0.199(6) 1 calc PR A 2
C27 C 0.3884(3) 0.43893(12) 0.60876(10) 0.0231(5) Uani 1 1 d D . .
H27A H 0.3040(19) 0.4592(13) 0.6099(11) 0.017(6) Uiso 1 1 d D . .
H27B H 0.454(2) 0.4554(12) 0.5820(10) 0.014(6) Uiso 1 1 d D . .
C28 C 0.4114(3) 0.37979(11) 0.63806(10) 0.0226(5) Uani 1 1 d . . .
C29 C 0.5374(3) 0.34788(12) 0.64019(10) 0.0226(5) Uani 1 1 d D . .
H29 H 0.530(3) 0.3118(12) 0.6646(12) 0.026(7) Uiso 1 1 d D . .
C30 C 0.6530(2) 0.35423(11) 0.60122(10) 0.0203(4) Uani 1 1 d . . .
C31 C 0.6916(2) 0.41362(11) 0.57568(10) 0.0206(5) Uani 1 1 d D . .
H31 H 0.761(3) 0.4124(15) 0.5508(11) 0.025 Uiso 1 1 d D . .
C32 C 0.2999(3) 0.34851(12) 0.67491(11) 0.0261(5) Uani 1 1 d . . .
C33 C 0.1722(3) 0.38918(14) 0.67494(13) 0.0359(6) Uani 1 1 d . . .
H33A H 0.1420 0.3956 0.6344 0.054 Uiso 1 1 calc R . .
H33B H 0.1886 0.4325 0.6931 0.054 Uiso 1 1 calc R . .
H33C H 0.1040 0.3655 0.6973 0.054 Uiso 1 1 calc R . .
C34 C 0.3418(3) 0.33927(16) 0.73944(12) 0.0353(6) Uani 1 1 d . . .
H34A H 0.2705 0.3172 0.7611 0.053 Uiso 1 1 calc R . .
H34B H 0.3596 0.3828 0.7571 0.053 Uiso 1 1 calc R . .
H34C H 0.4219 0.3119 0.7412 0.053 Uiso 1 1 calc R . .
C35 C 0.2667(3) 0.28067(13) 0.64803(13) 0.0360(6) Uani 1 1 d . . .
H35A H 0.2363 0.2867 0.6075 0.054 Uiso 1 1 calc R . .
H35B H 0.1968 0.2594 0.6711 0.054 Uiso 1 1 calc R . .
H35C H 0.3459 0.2526 0.6483 0.054 Uiso 1 1 calc R . .
C36 C 0.7290(3) 0.28741(11) 0.59156(11) 0.0246(5) Uani 1 1 d . . .
C37 C 0.7689(3) 0.25473(13) 0.64978(11) 0.0342(6) Uani 1 1 d . . .
H37A H 0.8098 0.2115 0.6419 0.051 Uiso 1 1 calc R . .
H37B H 0.6902 0.2485 0.6743 0.051 Uiso 1 1 calc R . .
H37C H 0.8322 0.2833 0.6704 0.051 Uiso 1 1 calc R . .
C38 C 0.6368(3) 0.24029(13) 0.55775(13) 0.0374(6) Uani 1 1 d . . .
H38A H 0.6125 0.2606 0.5201 0.056 Uiso 1 1 calc R . .
H38B H 0.5568 0.2321 0.5810 0.056 Uiso 1 1 calc R . .
H38C H 0.6824 0.1981 0.5506 0.056 Uiso 1 1 calc R . .
C39 C 0.8560(3) 0.29622(13) 0.55616(12) 0.0336(6) Uani 1 1 d . . .
H39A H 0.9156 0.3265 0.5770 0.050 Uiso 1 1 calc R . .
H39B H 0.8347 0.3148 0.5175 0.050 Uiso 1 1 calc R . .
H39C H 0.8993 0.2530 0.5512 0.050 Uiso 1 1 calc R . .
O1 O 0.72793(18) 0.42747(9) 0.74813(7) 0.0250(3) Uani 1 1 d . . .
C40 C 0.8657(3) 0.40583(13) 0.74337(11) 0.0269(5) Uani 1 1 d . . .
H40A H 0.9265 0.4438 0.7491 0.032 Uiso 1 1 calc R . .
H40B H 0.8827 0.3861 0.7043 0.032 Uiso 1 1 calc R . .
C41 C 0.8854(3) 0.35388(14) 0.79175(12) 0.0336(6) Uani 1 1 d . . .
H41A H 0.9335 0.3147 0.7765 0.040 Uiso 1 1 calc R . .
H41B H 0.9354 0.3728 0.8252 0.040 Uiso 1 1 calc R . .
C42 C 0.7457(3) 0.33528(13) 0.81022(11) 0.0313(6) Uani 1 1 d . . .
H42A H 0.7086 0.3001 0.7846 0.038 Uiso 1 1 calc R . .
H42B H 0.7428 0.3202 0.8516 0.038 Uiso 1 1 calc R . .
C43 C 0.6734(3) 0.40031(13) 0.80225(10) 0.0278(5) Uani 1 1 d . . .
H43A H 0.5769 0.3930 0.7986 0.033 Uiso 1 1 calc R . .
H43B H 0.6900 0.4305 0.8358 0.033 Uiso 1 1 calc R . .
O2 O 0.50962(17) 0.52266(9) 0.74568(7) 0.0245(3) Uani 1 1 d D . .
C44 C 0.5994(4) 0.5679(3) 0.7752(2) 0.0308(11) Uani 0.780(13) 1 d PDU B 1
H44C H 0.6854 0.5702 0.7545 0.037 Uiso 0.780(13) 1 calc PR B 1
H44D H 0.6149 0.5539 0.8163 0.037 Uiso 0.780(13) 1 calc PR B 1
C45 C 0.5283(9) 0.6349(3) 0.7730(4) 0.068(2) Uani 0.780(13) 1 d PDU B 1
H45C H 0.5190 0.6530 0.8132 0.082 Uiso 0.780(13) 1 calc PR B 1
H45D H 0.5807 0.6668 0.7495 0.082 Uiso 0.780(13) 1 calc PR B 1
C46 C 0.3977(5) 0.62612(19) 0.7466(3) 0.0445(14) Uani 0.780(13) 1 d PDU B 1
H46C H 0.3953 0.6450 0.7065 0.053 Uiso 0.780(13) 1 calc PR B 1
H46D H 0.3286 0.6479 0.7707 0.053 Uiso 0.780(13) 1 calc PR B 1
C47 C 0.3775(6) 0.5508(3) 0.7451(5) 0.031(2) Uani 0.780(13) 1 d PDU B 1
H47A H 0.3265 0.5359 0.7798 0.037 Uiso 0.780(13) 1 calc PR B 1
H47B H 0.3294 0.5375 0.7091 0.037 Uiso 0.780(13) 1 calc PR B 1
C44' C 0.6000(15) 0.5779(7) 0.7616(9) 0.032(5) Uiso 0.220(13) 1 d PDU B 2
H44A H 0.6465 0.5946 0.7264 0.038 Uiso 0.220(13) 1 calc PR B 2
H44B H 0.6668 0.5625 0.7904 0.038 Uiso 0.220(13) 1 calc PR B 2
C45' C 0.5151(12) 0.6320(7) 0.7881(6) 0.011(3) Uiso 0.220(13) 1 d PDU B 2
H45A H 0.5296 0.6346 0.8311 0.013 Uiso 0.220(13) 1 calc PR B 2
H45B H 0.5369 0.6755 0.7705 0.013 Uiso 0.220(13) 1 calc PR B 2
C46' C 0.3805(14) 0.6144(8) 0.7757(9) 0.045(4) Uiso 0.220(13) 1 d PDU B 2
H46A H 0.3360 0.6515 0.7550 0.053 Uiso 0.220(13) 1 calc PR B 2
H46B H 0.3324 0.6058 0.8128 0.053 Uiso 0.220(13) 1 calc PR B 2
C47' C 0.3787(16) 0.5524(11) 0.7373(15) 0.019(6) Uiso 0.220(13) 1 d PDU B 2
H47C H 0.3082 0.5214 0.7500 0.023 Uiso 0.220(13) 1 calc PR B 2
H47D H 0.3642 0.5641 0.6956 0.023 Uiso 0.220(13) 1 calc PR B 2


_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
Y1 C1 2.400(2) . ?
Y1 C5 2.4217(19) . ?
Y1 C31 2.484(2) . ?
Y1 C3 2.568(2) . ?
Y1 C2 2.641(2) . ?
Y1 C16 2.674(2) . ?
Y1 C4 2.695(2) . ?
Y1 C17 2.713(2) . ?
Y1 C14 2.755(2) . ?
Y1 C18 2.759(2) . ?
Y1 C15 2.784(2) . ?
Y1 Y2 3.1806(2) . ?
Y2 C31 2.409(2) . ?
Y2 O2 2.4106(16) . ?
Y2 O1 2.4250(16) . ?
Y2 C5 2.484(2) . ?
Y2 C1 2.540(2) . ?
Y2 C29 2.561(2) . ?
Y2 C27 2.605(3) . ?
Y2 C30 2.710(2) . ?
Y2 C28 2.718(2) . ?
C1 C2 1.395(3) . ?
C2 C3 1.431(4) . ?
C2 C6 1.562(3) . ?
C3 C4 1.450(3) . ?
C4 C5 1.389(3) . ?
C4 C10 1.549(3) . ?
C6 C7 1.524(4) . ?
C6 C8 1.533(3) . ?
C6 C9 1.543(3) . ?
C10 C11 1.528(4) . ?
C10 C13 1.539(3) . ?
C10 C12 1.543(3) . ?
C14 C15 1.378(4) . ?
C15 C16 1.439(4) . ?
C15 C19 1.555(3) . ?
C16 C17 1.432(3) . ?
C17 C18 1.386(3) . ?
C17 C23 1.561(3) . ?
C19 C21 1.522(4) . ?
C19 C20 1.536(4) . ?
C19 C22 1.545(3) . ?
C23 C24' 1.464(12) . ?
C23 C26 1.510(4) . ?
C23 C26' 1.522(12) . ?
C23 C25 1.538(4) . ?
C23 C24 1.549(4) . ?
C23 C25' 1.598(11) . ?
C27 C28 1.384(3) . ?
C28 C29 1.428(4) . ?
C28 C32 1.540(3) . ?
C29 C30 1.473(3) . ?
C30 C31 1.386(3) . ?
C30 C36 1.565(3) . ?
C32 C33 1.529(4) . ?
C32 C35 1.534(3) . ?
C32 C34 1.541(4) . ?
C36 C39 1.527(4) . ?
C36 C37 1.534(3) . ?
C36 C38 1.536(4) . ?
O1 C43 1.457(3) . ?
O1 C40 1.463(3) . ?
C40 C41 1.532(3) . ?
C41 C42 1.521(4) . ?
C42 C43 1.510(4) . ?
O2 C44 1.452(4) . ?
O2 C47 1.451(5) . ?
O2 C47' 1.465(14) . ?
O2 C44' 1.484(13) . ?
C44 C45 1.529(7) . ?
C45 C46 1.462(7) . ?
C46 C47 1.530(7) . ?
C44' C45' 1.512(14) . ?
C45' C46' 1.434(14) . ?
C46' C47' 1.525(15) . ?

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
C1 Y1 C5 76.83(8) . . ?
C1 Y1 C31 92.36(8) . . ?
C5 Y1 C31 79.25(8) . . ?
C1 Y1 C3 59.71(8) . . ?
C5 Y1 C3 59.50(8) . . ?
C31 Y1 C3 133.38(7) . . ?
C1 Y1 C2 31.68(8) . . ?
C5 Y1 C2 75.82(7) . . ?
C31 Y1 C2 122.40(7) . . ?
C3 Y1 C2 31.86(8) . . ?
C1 Y1 C16 143.63(8) . . ?
C5 Y1 C16 138.75(8) . . ?
C31 Y1 C16 88.98(7) . . ?
C3 Y1 C16 136.15(7) . . ?
C2 Y1 C16 140.39(7) . . ?
C1 Y1 C4 75.27(8) . . ?
C5 Y1 C4 30.92(8) . . ?
C31 Y1 C4 110.16(7) . . ?
C3 Y1 C4 31.87(7) . . ?
C2 Y1 C4 58.25(7) . . ?
C16 Y1 C4 137.52(8) . . ?
C1 Y1 C17 154.06(7) . . ?
C5 Y1 C17 119.12(7) . . ?
C31 Y1 C17 110.01(7) . . ?
C3 Y1 C17 108.65(8) . . ?
C2 Y1 C17 127.53(7) . . ?
C16 Y1 C17 30.82(7) . . ?
C4 Y1 C17 107.39(7) . . ?
C1 Y1 C14 90.23(8) . . ?
C5 Y1 C14 165.84(8) . . ?
C31 Y1 C14 107.41(8) . . ?
C3 Y1 C14 109.01(7) . . ?
C2 Y1 C14 90.16(7) . . ?
C16 Y1 C14 55.01(8) . . ?
C4 Y1 C14 140.04(7) . . ?
C17 Y1 C14 71.05(7) . . ?
C1 Y1 C18 127.63(8) . . ?
C5 Y1 C18 113.90(8) . . ?
C31 Y1 C18 139.23(7) . . ?
C3 Y1 C18 81.41(7) . . ?
C2 Y1 C18 98.37(7) . . ?
C16 Y1 C18 55.00(7) . . ?
C4 Y1 C18 90.02(7) . . ?
C17 Y1 C18 29.32(7) . . ?
C14 Y1 C18 69.53(8) . . ?
C1 Y1 C15 113.18(8) . . ?
C5 Y1 C15 164.77(8) . . ?
C31 Y1 C15 88.63(7) . . ?
C3 Y1 C15 135.09(7) . . ?
C2 Y1 C15 118.88(7) . . ?
C16 Y1 C15 30.48(8) . . ?
C4 Y1 C15 159.52(7) . . ?
C17 Y1 C15 56.57(7) . . ?
C14 Y1 C15 28.81(7) . . ?
C18 Y1 C15 69.95(7) . . ?
C1 Y1 Y2 51.87(5) . . ?
C5 Y1 Y2 50.43(5) . . ?
C31 Y1 Y2 48.43(5) . . ?
C3 Y1 Y2 86.59(5) . . ?
C2 Y1 Y2 76.16(5) . . ?
C16 Y1 Y2 137.07(5) . . ?
C4 Y1 Y2 74.34(5) . . ?
C17 Y1 Y2 154.05(5) . . ?
C14 Y1 Y2 124.78(6) . . ?
C18 Y1 Y2 164.07(5) . . ?
C15 Y1 Y2 125.86(5) . . ?
C31 Y2 O2 175.52(7) . . ?
C31 Y2 O1 109.76(7) . . ?
O2 Y2 O1 74.39(6) . . ?
C31 Y2 C5 79.50(8) . . ?
O2 Y2 C5 102.98(7) . . ?
O1 Y2 C5 82.82(6) . . ?
C31 Y2 C1 90.78(7) . . ?
O2 Y2 C1 86.41(7) . . ?
O1 Y2 C1 145.04(7) . . ?
C5 Y2 C1 73.22(8) . . ?
C31 Y2 C29 60.80(8) . . ?
O2 Y2 C29 118.33(7) . . ?
O1 Y2 C29 89.45(7) . . ?
C5 Y2 C29 134.08(8) . . ?
C1 Y2 C29 125.50(8) . . ?
C31 Y2 C27 79.13(8) . . ?
O2 Y2 C27 96.70(7) . . ?
O1 Y2 C27 136.97(7) . . ?
C5 Y2 C27 139.52(7) . . ?
C1 Y2 C27 73.12(8) . . ?
C29 Y2 C27 57.32(8) . . ?
C31 Y2 C30 30.70(7) . . ?
O2 Y2 C30 149.57(7) . . ?
O1 Y2 C30 93.13(6) . . ?
C5 Y2 C30 102.80(8) . . ?
C1 Y2 C30 116.49(7) . . ?
C29 Y2 C30 32.30(7) . . ?
C27 Y2 C30 73.37(7) . . ?
C31 Y2 C28 78.18(8) . . ?
O2 Y2 C28 99.06(7) . . ?
O1 Y2 C28 108.46(7) . . ?
C5 Y2 C28 157.33(7) . . ?
C1 Y2 C28 103.16(8) . . ?
C29 Y2 C28 31.20(8) . . ?
C27 Y2 C28 30.04(7) . . ?
C30 Y2 C28 58.04(7) . . ?
C31 Y2 Y1 50.48(6) . . ?
O2 Y2 Y1 128.58(4) . . ?
O1 Y2 Y1 127.32(4) . . ?
C5 Y2 Y1 48.74(4) . . ?
C1 Y2 Y1 48.02(6) . . ?
C29 Y2 Y1 108.72(5) . . ?
C27 Y2 Y1 91.55(5) . . ?
C30 Y2 Y1 81.14(5) . . ?
C28 Y2 Y1 111.91(5) . . ?
C2 C1 Y1 83.72(15) . . ?
C2 C1 Y2 131.28(17) . . ?
Y1 C1 Y2 80.11(7) . . ?
C1 C2 C3 122.5(2) . . ?
C1 C2 C6 123.7(2) . . ?
C3 C2 C6 113.7(2) . . ?
C1 C2 Y1 64.60(13) . . ?
C3 C2 Y1 71.28(13) . . ?
C6 C2 Y1 138.18(14) . . ?
C2 C3 C4 128.7(2) . . ?
C2 C3 Y1 76.86(13) . . ?
C4 C3 Y1 78.89(13) . . ?
C5 C4 C3 121.6(2) . . ?
C5 C4 C10 123.1(2) . . ?
C3 C4 C10 115.3(2) . . ?
C5 C4 Y1 63.60(12) . . ?
C3 C4 Y1 69.23(13) . . ?
C10 C4 Y1 146.75(16) . . ?
C4 C5 Y1 85.48(13) . . ?
C4 C5 Y2 132.39(17) . . ?
Y1 C5 Y2 80.83(6) . . ?
C7 C6 C8 107.3(2) . . ?
C7 C6 C9 108.1(2) . . ?
C8 C6 C9 108.1(2) . . ?
C7 C6 C2 112.9(2) . . ?
C8 C6 C2 111.0(2) . . ?
C9 C6 C2 109.29(19) . . ?
C11 C10 C13 107.4(2) . . ?
C11 C10 C12 107.9(2) . . ?
C13 C10 C12 107.5(2) . . ?
C11 C10 C4 112.9(2) . . ?
C13 C10 C4 114.0(2) . . ?
C12 C10 C4 106.8(2) . . ?
C15 C14 Y1 76.77(15) . . ?
C14 C15 C16 125.8(2) . . ?
C14 C15 C19 116.0(2) . . ?
C16 C15 C19 118.1(2) . . ?
C14 C15 Y1 74.42(14) . . ?
C16 C15 Y1 70.53(13) . . ?
C19 C15 Y1 128.83(15) . . ?
C17 C16 C15 130.4(2) . . ?
C17 C16 Y1 76.07(13) . . ?
C15 C16 Y1 78.99(14) . . ?
C18 C17 C16 126.0(2) . . ?
C18 C17 C23 117.9(2) . . ?
C16 C17 C23 116.1(2) . . ?
C18 C17 Y1 77.21(14) . . ?
C16 C17 Y1 73.11(13) . . ?
C23 C17 Y1 121.44(14) . . ?
C17 C18 Y1 73.47(13) . . ?
C21 C19 C20 106.9(2) . . ?
C21 C19 C22 107.5(2) . . ?
C20 C19 C22 108.4(2) . . ?
C21 C19 C15 114.8(2) . . ?
C20 C19 C15 112.2(2) . . ?
C22 C19 C15 106.8(2) . . ?
C24' C23 C26' 113.8(11) . . ?
C26 C23 C25 108.6(3) . . ?
C26 C23 C24 109.6(3) . . ?
C25 C23 C24 105.7(3) . . ?
C26 C23 C17 108.7(2) . . ?
C25 C23 C17 113.5(2) . . ?
C24 C23 C17 110.7(2) . . ?
C24' C23 C25' 109.6(10) . . ?
C26' C23 C25' 103.4(9) . . ?
C28 C27 Y2 79.50(15) . . ?
C27 C28 C29 123.6(2) . . ?
C27 C28 C32 119.4(2) . . ?
C29 C28 C32 116.8(2) . . ?
C27 C28 Y2 70.46(15) . . ?
C29 C28 Y2 68.30(13) . . ?
C32 C28 Y2 133.55(16) . . ?
C28 C29 C30 130.4(2) . . ?
C28 C29 Y2 80.51(14) . . ?
C30 C29 Y2 79.43(13) . . ?
C31 C30 C29 123.5(2) . . ?
C31 C30 C36 123.0(2) . . ?
C29 C30 C36 113.6(2) . . ?
C31 C30 Y2 62.56(13) . . ?
C29 C30 Y2 68.28(13) . . ?
C36 C30 Y2 151.17(17) . . ?
C30 C31 Y2 86.75(14) . . ?
C30 C31 Y1 167.44(18) . . ?
Y2 C31 Y1 81.09(7) . . ?
C33 C32 C35 107.0(2) . . ?
C33 C32 C34 107.2(2) . . ?
C35 C32 C34 109.5(2) . . ?
C33 C32 C28 113.6(2) . . ?
C35 C32 C28 107.9(2) . . ?
C34 C32 C28 111.6(2) . . ?
C39 C36 C37 106.5(2) . . ?
C39 C36 C38 108.5(2) . . ?
C37 C36 C38 109.1(2) . . ?
C39 C36 C30 112.8(2) . . ?
C37 C36 C30 112.1(2) . . ?
C38 C36 C30 107.7(2) . . ?
C43 O1 C40 108.14(18) . . ?
C43 O1 Y2 127.88(15) . . ?
C40 O1 Y2 120.85(13) . . ?
O1 C40 C41 105.9(2) . . ?
C42 C41 C40 104.3(2) . . ?
C43 C42 C41 101.7(2) . . ?
O1 C43 C42 104.1(2) . . ?
C44 O2 C47 109.6(3) . . ?
C47' O2 C44' 106.4(10) . . ?
C44 O2 Y2 113.2(2) . . ?
C47 O2 Y2 123.8(4) . . ?
C47' O2 Y2 117.5(11) . . ?
C44' O2 Y2 106.4(7) . . ?
O2 C44 C45 104.2(4) . . ?
C46 C45 C44 109.4(4) . . ?
C45 C46 C47 104.4(4) . . ?
O2 C47 C46 105.3(5) . . ?
O2 C44' C45' 106.7(10) . . ?
C46' C45' C44' 106.4(10) . . ?
C45' C46' C47' 109.1(11) . . ?
O2 C47' C46' 104.4(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Y1 Y2 C31 139.99(11) . . . . ?
C5 Y1 Y2 C31 -114.17(11) . . . . ?
C3 Y1 Y2 C31 -166.55(10) . . . . ?
C2 Y1 Y2 C31 162.95(9) . . . . ?
C16 Y1 Y2 C31 8.76(11) . . . . ?
C4 Y1 Y2 C31 -136.64(10) . . . . ?
C17 Y1 Y2 C31 -38.98(14) . . . . ?
C14 Y1 Y2 C31 82.60(10) . . . . ?
C18 Y1 Y2 C31 -125.5(2) . . . . ?
C15 Y1 Y2 C31 47.12(10) . . . . ?
C1 Y1 Y2 O2 -34.37(9) . . . . ?
C5 Y1 Y2 O2 71.47(9) . . . . ?
C31 Y1 Y2 O2 -174.36(9) . . . . ?
C3 Y1 Y2 O2 19.09(8) . . . . ?
C2 Y1 Y2 O2 -11.41(8) . . . . ?
C16 Y1 Y2 O2 -165.60(10) . . . . ?
C4 Y1 Y2 O2 49.00(7) . . . . ?
C17 Y1 Y2 O2 146.66(13) . . . . ?
C14 Y1 Y2 O2 -91.76(8) . . . . ?
C18 Y1 Y2 O2 60.1(2) . . . . ?
C15 Y1 Y2 O2 -127.24(8) . . . . ?
C1 Y1 Y2 O1 -134.46(9) . . . . ?
C5 Y1 Y2 O1 -28.62(9) . . . . ?
C31 Y1 Y2 O1 85.55(9) . . . . ?
C3 Y1 Y2 O1 -81.00(8) . . . . ?
C2 Y1 Y2 O1 -111.50(8) . . . . ?
C16 Y1 Y2 O1 94.31(10) . . . . ?
C4 Y1 Y2 O1 -51.09(8) . . . . ?
C17 Y1 Y2 O1 46.57(13) . . . . ?
C14 Y1 Y2 O1 168.14(8) . . . . ?
C18 Y1 Y2 O1 -40.0(2) . . . . ?
C15 Y1 Y2 O1 132.67(9) . . . . ?
C1 Y1 Y2 C5 -105.84(11) . . . . ?
C31 Y1 Y2 C5 114.17(11) . . . . ?
C3 Y1 Y2 C5 -52.38(9) . . . . ?
C2 Y1 Y2 C5 -82.89(9) . . . . ?
C16 Y1 Y2 C5 122.93(11) . . . . ?
C4 Y1 Y2 C5 -22.47(9) . . . . ?
C17 Y1 Y2 C5 75.19(14) . . . . ?
C14 Y1 Y2 C5 -163.24(10) . . . . ?
C18 Y1 Y2 C5 -11.4(2) . . . . ?
C15 Y1 Y2 C5 161.29(10) . . . . ?
C5 Y1 Y2 C1 105.84(11) . . . . ?
C31 Y1 Y2 C1 -139.99(11) . . . . ?
C3 Y1 Y2 C1 53.45(9) . . . . ?
C2 Y1 Y2 C1 22.95(9) . . . . ?
C16 Y1 Y2 C1 -131.23(11) . . . . ?
C4 Y1 Y2 C1 83.36(9) . . . . ?
C17 Y1 Y2 C1 -178.97(14) . . . . ?
C14 Y1 Y2 C1 -57.40(10) . . . . ?
C18 Y1 Y2 C1 94.5(2) . . . . ?
C15 Y1 Y2 C1 -92.87(10) . . . . ?
C1 Y1 Y2 C29 121.33(10) . . . . ?
C5 Y1 Y2 C29 -132.83(10) . . . . ?
C31 Y1 Y2 C29 -18.66(10) . . . . ?
C3 Y1 Y2 C29 174.78(8) . . . . ?
C2 Y1 Y2 C29 144.28(8) . . . . ?
C16 Y1 Y2 C29 -9.90(10) . . . . ?
C4 Y1 Y2 C29 -155.31(8) . . . . ?
C17 Y1 Y2 C29 -57.64(13) . . . . ?
C14 Y1 Y2 C29 63.93(9) . . . . ?
C18 Y1 Y2 C29 -144.2(2) . . . . ?
C15 Y1 Y2 C29 28.46(9) . . . . ?
C1 Y1 Y2 C27 65.47(9) . . . . ?
C5 Y1 Y2 C27 171.31(9) . . . . ?
C31 Y1 Y2 C27 -74.52(9) . . . . ?
C3 Y1 Y2 C27 118.92(8) . . . . ?
C2 Y1 Y2 C27 88.42(8) . . . . ?
C16 Y1 Y2 C27 -65.77(10) . . . . ?
C4 Y1 Y2 C27 148.83(8) . . . . ?
C17 Y1 Y2 C27 -113.50(13) . . . . ?
C14 Y1 Y2 C27 8.07(8) . . . . ?
C18 Y1 Y2 C27 159.9(2) . . . . ?
C15 Y1 Y2 C27 -27.41(9) . . . . ?
C1 Y1 Y2 C30 138.37(9) . . . . ?
C5 Y1 Y2 C30 -115.79(9) . . . . ?
C31 Y1 Y2 C30 -1.62(9) . . . . ?
C3 Y1 Y2 C30 -168.17(8) . . . . ?
C2 Y1 Y2 C30 161.33(8) . . . . ?
C16 Y1 Y2 C30 7.14(10) . . . . ?
C4 Y1 Y2 C30 -138.26(8) . . . . ?
C17 Y1 Y2 C30 -40.60(13) . . . . ?
C14 Y1 Y2 C30 80.97(8) . . . . ?
C18 Y1 Y2 C30 -127.2(2) . . . . ?
C15 Y1 Y2 C30 45.50(9) . . . . ?
C1 Y1 Y2 C28 88.17(9) . . . . ?
C5 Y1 Y2 C28 -165.99(9) . . . . ?
C31 Y1 Y2 C28 -51.82(9) . . . . ?
C3 Y1 Y2 C28 141.63(8) . . . . ?
C2 Y1 Y2 C28 111.13(8) . . . . ?
C16 Y1 Y2 C28 -43.06(10) . . . . ?
C4 Y1 Y2 C28 171.54(8) . . . . ?
C17 Y1 Y2 C28 -90.80(13) . . . . ?
C14 Y1 Y2 C28 30.78(8) . . . . ?
C18 Y1 Y2 C28 -177.3(2) . . . . ?
C15 Y1 Y2 C28 -4.70(9) . . . . ?
C5 Y1 C1 C2 84.25(14) . . . . ?
C31 Y1 C1 C2 162.64(14) . . . . ?
C3 Y1 C1 C2 22.10(13) . . . . ?
C16 Y1 C1 C2 -105.88(16) . . . . ?
C4 Y1 C1 C2 52.40(13) . . . . ?
C17 Y1 C1 C2 -47.2(2) . . . . ?
C14 Y1 C1 C2 -89.92(14) . . . . ?
C18 Y1 C1 C2 -25.93(17) . . . . ?
C15 Y1 C1 C2 -107.84(14) . . . . ?
Y2 Y1 C1 C2 133.86(16) . . . . ?
C5 Y1 C1 Y2 -49.61(7) . . . . ?
C31 Y1 C1 Y2 28.78(7) . . . . ?
C3 Y1 C1 Y2 -111.76(9) . . . . ?
C2 Y1 C1 Y2 -133.86(16) . . . . ?
C16 Y1 C1 Y2 120.26(11) . . . . ?
C4 Y1 C1 Y2 -81.46(7) . . . . ?
C17 Y1 C1 Y2 178.97(14) . . . . ?
C14 Y1 C1 Y2 136.22(7) . . . . ?
C18 Y1 C1 Y2 -159.79(7) . . . . ?
C15 Y1 C1 Y2 118.30(7) . . . . ?
C31 Y2 C1 C2 -102.2(2) . . . . ?
O2 Y2 C1 C2 81.3(2) . . . . ?
O1 Y2 C1 C2 25.3(3) . . . . ?
C5 Y2 C1 C2 -23.4(2) . . . . ?
C29 Y2 C1 C2 -156.1(2) . . . . ?
C27 Y2 C1 C2 179.4(2) . . . . ?
C30 Y2 C1 C2 -119.7(2) . . . . ?
C28 Y2 C1 C2 179.7(2) . . . . ?
Y1 Y2 C1 C2 -72.5(2) . . . . ?
C31 Y2 C1 Y1 -29.73(8) . . . . ?
O2 Y2 C1 Y1 153.76(7) . . . . ?
O1 Y2 C1 Y1 97.82(11) . . . . ?
C5 Y2 C1 Y1 49.05(7) . . . . ?
C29 Y2 C1 Y1 -83.59(10) . . . . ?
C27 Y2 C1 Y1 -108.13(8) . . . . ?
C30 Y2 C1 Y1 -47.17(9) . . . . ?
C28 Y2 C1 Y1 -107.77(7) . . . . ?
Y1 C1 C2 C3 -43.7(2) . . . . ?
Y2 C1 C2 C3 27.2(3) . . . . ?
Y1 C1 C2 C6 132.5(2) . . . . ?
Y2 C1 C2 C6 -156.60(17) . . . . ?
Y2 C1 C2 Y1 70.94(17) . . . . ?
C5 Y1 C2 C1 -87.83(14) . . . . ?
C31 Y1 C2 C1 -20.68(16) . . . . ?
C3 Y1 C2 C1 -142.0(2) . . . . ?
C16 Y1 C2 C1 116.54(15) . . . . ?
C4 Y1 C2 C1 -115.69(15) . . . . ?
C17 Y1 C2 C1 156.14(13) . . . . ?
C14 Y1 C2 C1 90.19(14) . . . . ?
C18 Y1 C2 C1 159.51(14) . . . . ?
C15 Y1 C2 C1 87.84(15) . . . . ?
Y2 Y1 C2 C1 -35.74(13) . . . . ?
C1 Y1 C2 C3 142.0(2) . . . . ?
C5 Y1 C2 C3 54.18(13) . . . . ?
C31 Y1 C2 C3 121.33(13) . . . . ?
C16 Y1 C2 C3 -101.45(16) . . . . ?
C4 Y1 C2 C3 26.32(12) . . . . ?
C17 Y1 C2 C3 -61.84(15) . . . . ?
C14 Y1 C2 C3 -127.80(13) . . . . ?
C18 Y1 C2 C3 -58.48(13) . . . . ?
C15 Y1 C2 C3 -130.14(13) . . . . ?
Y2 Y1 C2 C3 106.27(12) . . . . ?
C1 Y1 C2 C6 -113.0(3) . . . . ?
C5 Y1 C2 C6 159.2(3) . . . . ?
C31 Y1 C2 C6 -133.7(2) . . . . ?
C3 Y1 C2 C6 105.0(3) . . . . ?
C16 Y1 C2 C6 3.5(3) . . . . ?
C4 Y1 C2 C6 131.3(3) . . . . ?
C17 Y1 C2 C6 43.1(3) . . . . ?
C14 Y1 C2 C6 -22.8(3) . . . . ?
C18 Y1 C2 C6 46.5(3) . . . . ?
C15 Y1 C2 C6 -25.2(3) . . . . ?
Y2 Y1 C2 C6 -148.7(3) . . . . ?
C1 C2 C3 C4 -22.7(4) . . . . ?
C6 C2 C3 C4 160.8(2) . . . . ?
Y1 C2 C3 C4 -63.9(2) . . . . ?
C1 C2 C3 Y1 41.2(2) . . . . ?
C6 C2 C3 Y1 -135.29(17) . . . . ?
C1 Y1 C3 C2 -21.98(12) . . . . ?
C5 Y1 C3 C2 -114.16(14) . . . . ?
C31 Y1 C3 C2 -82.88(16) . . . . ?
C16 Y1 C3 C2 115.58(14) . . . . ?
C4 Y1 C3 C2 -134.4(2) . . . . ?
C17 Y1 C3 C2 132.44(12) . . . . ?
C14 Y1 C3 C2 56.70(14) . . . . ?
C18 Y1 C3 C2 121.47(13) . . . . ?
C15 Y1 C3 C2 71.45(16) . . . . ?
Y2 Y1 C3 C2 -69.03(12) . . . . ?
C1 Y1 C3 C4 112.45(15) . . . . ?
C5 Y1 C3 C4 20.27(13) . . . . ?
C31 Y1 C3 C4 51.55(18) . . . . ?
C2 Y1 C3 C4 134.4(2) . . . . ?
C16 Y1 C3 C4 -109.99(15) . . . . ?
C17 Y1 C3 C4 -93.13(14) . . . . ?
C14 Y1 C3 C4 -168.87(13) . . . . ?
C18 Y1 C3 C4 -104.10(15) . . . . ?
C15 Y1 C3 C4 -154.12(13) . . . . ?
Y2 Y1 C3 C4 65.40(13) . . . . ?
C2 C3 C4 C5 25.3(4) . . . . ?
Y1 C3 C4 C5 -37.7(2) . . . . ?
C2 C3 C4 C10 -152.9(2) . . . . ?
Y1 C3 C4 C10 144.10(18) . . . . ?
C2 C3 C4 Y1 63.0(2) . . . . ?
C1 Y1 C4 C5 88.88(14) . . . . ?
C31 Y1 C4 C5 1.81(16) . . . . ?
C3 Y1 C4 C5 144.5(2) . . . . ?
C2 Y1 C4 C5 118.18(16) . . . . ?
C16 Y1 C4 C5 -110.08(15) . . . . ?
C17 Y1 C4 C5 -117.99(14) . . . . ?
C14 Y1 C4 C5 160.99(14) . . . . ?
C18 Y1 C4 C5 -141.98(14) . . . . ?
C15 Y1 C4 C5 -153.8(2) . . . . ?
Y2 Y1 C4 C5 34.99(12) . . . . ?
C1 Y1 C4 C3 -55.61(14) . . . . ?
C5 Y1 C4 C3 -144.5(2) . . . . ?
C31 Y1 C4 C3 -142.67(14) . . . . ?
C2 Y1 C4 C3 -26.31(13) . . . . ?
C16 Y1 C4 C3 105.43(16) . . . . ?
C17 Y1 C4 C3 97.52(14) . . . . ?
C14 Y1 C4 C3 16.5(2) . . . . ?
C18 Y1 C4 C3 73.53(15) . . . . ?
C15 Y1 C4 C3 61.8(3) . . . . ?
Y2 Y1 C4 C3 -109.50(14) . . . . ?
C1 Y1 C4 C10 -160.4(3) . . . . ?
C5 Y1 C4 C10 110.7(3) . . . . ?
C31 Y1 C4 C10 112.6(3) . . . . ?
C3 Y1 C4 C10 -104.8(3) . . . . ?
C2 Y1 C4 C10 -131.1(3) . . . . ?
C16 Y1 C4 C10 0.7(3) . . . . ?
C17 Y1 C4 C10 -7.2(3) . . . . ?
C14 Y1 C4 C10 -88.3(3) . . . . ?
C18 Y1 C4 C10 -31.2(3) . . . . ?
C15 Y1 C4 C10 -43.0(4) . . . . ?
Y2 Y1 C4 C10 145.7(3) . . . . ?
C3 C4 C5 Y1 39.6(2) . . . . ?
C10 C4 C5 Y1 -142.3(2) . . . . ?
C3 C4 C5 Y2 -33.6(3) . . . . ?
C10 C4 C5 Y2 144.50(18) . . . . ?
Y1 C4 C5 Y2 -73.22(15) . . . . ?
C1 Y1 C5 C4 -83.25(15) . . . . ?
C31 Y1 C5 C4 -178.27(15) . . . . ?
C3 Y1 C5 C4 -20.85(14) . . . . ?
C2 Y1 C5 C4 -50.64(14) . . . . ?
C16 Y1 C5 C4 105.85(16) . . . . ?
C17 Y1 C5 C4 74.70(16) . . . . ?
C14 Y1 C5 C4 -58.7(4) . . . . ?
C18 Y1 C5 C4 42.36(16) . . . . ?
C15 Y1 C5 C4 143.9(3) . . . . ?
Y2 Y1 C5 C4 -134.25(16) . . . . ?
C1 Y1 C5 Y2 51.01(7) . . . . ?
C31 Y1 C5 Y2 -44.01(7) . . . . ?
C3 Y1 C5 Y2 113.40(9) . . . . ?
C2 Y1 C5 Y2 83.62(7) . . . . ?
C16 Y1 C5 Y2 -119.89(9) . . . . ?
C4 Y1 C5 Y2 134.25(16) . . . . ?
C17 Y1 C5 Y2 -151.04(6) . . . . ?
C14 Y1 C5 Y2 75.5(3) . . . . ?
C18 Y1 C5 Y2 176.61(6) . . . . ?
C15 Y1 C5 Y2 -81.8(3) . . . . ?
C31 Y2 C5 C4 120.9(2) . . . . ?
O2 Y2 C5 C4 -55.3(2) . . . . ?
O1 Y2 C5 C4 -127.4(2) . . . . ?
C1 Y2 C5 C4 26.87(19) . . . . ?
C29 Y2 C5 C4 150.40(19) . . . . ?
C27 Y2 C5 C4 61.7(2) . . . . ?
C30 Y2 C5 C4 141.03(19) . . . . ?
C28 Y2 C5 C4 110.9(2) . . . . ?
Y1 Y2 C5 C4 75.19(19) . . . . ?
C31 Y2 C5 Y1 45.71(7) . . . . ?
O2 Y2 C5 Y1 -130.48(6) . . . . ?
O1 Y2 C5 Y1 157.42(7) . . . . ?
C1 Y2 C5 Y1 -48.32(7) . . . . ?
C29 Y2 C5 Y1 75.21(11) . . . . ?
C27 Y2 C5 Y1 -13.46(14) . . . . ?
C30 Y2 C5 Y1 65.83(7) . . . . ?
C28 Y2 C5 Y1 35.7(2) . . . . ?
C1 C2 C6 C7 3.3(3) . . . . ?
C3 C2 C6 C7 179.8(2) . . . . ?
Y1 C2 C6 C7 91.8(3) . . . . ?
C1 C2 C6 C8 -117.2(3) . . . . ?
C3 C2 C6 C8 59.2(3) . . . . ?
Y1 C2 C6 C8 -28.8(3) . . . . ?
C1 C2 C6 C9 123.7(2) . . . . ?
C3 C2 C6 C9 -59.9(3) . . . . ?
Y1 C2 C6 C9 -147.9(2) . . . . ?
C5 C4 C10 C11 18.7(3) . . . . ?
C3 C4 C10 C11 -163.1(2) . . . . ?
Y1 C4 C10 C11 -72.8(3) . . . . ?
C5 C4 C10 C13 141.6(2) . . . . ?
C3 C4 C10 C13 -40.2(3) . . . . ?
Y1 C4 C10 C13 50.1(4) . . . . ?
C5 C4 C10 C12 -99.8(3) . . . . ?
C3 C4 C10 C12 78.4(3) . . . . ?
Y1 C4 C10 C12 168.7(2) . . . . ?
C1 Y1 C14 C15 -144.06(16) . . . . ?
C5 Y1 C14 C15 -167.9(3) . . . . ?
C31 Y1 C14 C15 -51.51(17) . . . . ?
C3 Y1 C14 C15 158.09(15) . . . . ?
C2 Y1 C14 C15 -175.74(16) . . . . ?
C16 Y1 C14 C15 24.47(14) . . . . ?
C4 Y1 C14 C15 148.96(15) . . . . ?
C17 Y1 C14 C15 54.24(16) . . . . ?
C18 Y1 C14 C15 85.39(16) . . . . ?
Y2 Y1 C14 C15 -102.55(15) . . . . ?
Y1 C14 C15 C16 -51.1(2) . . . . ?
Y1 C14 C15 C19 126.03(19) . . . . ?
C1 Y1 C15 C14 39.68(17) . . . . ?
C5 Y1 C15 C14 168.7(3) . . . . ?
C31 Y1 C15 C14 131.66(16) . . . . ?
C3 Y1 C15 C14 -30.0(2) . . . . ?
C2 Y1 C15 C14 4.87(18) . . . . ?
C16 Y1 C15 C14 -138.0(2) . . . . ?
C4 Y1 C15 C14 -71.2(3) . . . . ?
C17 Y1 C15 C14 -113.13(18) . . . . ?
C18 Y1 C15 C14 -83.74(16) . . . . ?
Y2 Y1 C15 C14 98.41(15) . . . . ?
C1 Y1 C15 C16 177.71(14) . . . . ?
C5 Y1 C15 C16 -53.3(3) . . . . ?
C31 Y1 C15 C16 -90.31(15) . . . . ?
C3 Y1 C15 C16 108.04(16) . . . . ?
C2 Y1 C15 C16 142.89(14) . . . . ?
C4 Y1 C15 C16 66.8(3) . . . . ?
C17 Y1 C15 C16 24.89(13) . . . . ?
C14 Y1 C15 C16 138.0(2) . . . . ?
C18 Y1 C15 C16 54.29(14) . . . . ?
Y2 Y1 C15 C16 -123.57(12) . . . . ?
C1 Y1 C15 C19 -71.3(2) . . . . ?
C5 Y1 C15 C19 57.7(4) . . . . ?
C31 Y1 C15 C19 20.6(2) . . . . ?
C3 Y1 C15 C19 -141.0(2) . . . . ?
C2 Y1 C15 C19 -106.2(2) . . . . ?
C16 Y1 C15 C19 111.0(3) . . . . ?
C4 Y1 C15 C19 177.8(2) . . . . ?
C17 Y1 C15 C19 135.8(2) . . . . ?
C14 Y1 C15 C19 -111.0(3) . . . . ?
C18 Y1 C15 C19 165.2(2) . . . . ?
Y2 Y1 C15 C19 -12.6(3) . . . . ?
C14 C15 C16 C17 -8.2(4) . . . . ?
C19 C15 C16 C17 174.7(2) . . . . ?
Y1 C15 C16 C17 -60.9(2) . . . . ?
C14 C15 C16 Y1 52.6(2) . . . . ?
C19 C15 C16 Y1 -124.40(19) . . . . ?
C1 Y1 C16 C17 133.15(15) . . . . ?
C5 Y1 C16 C17 -61.91(18) . . . . ?
C31 Y1 C16 C17 -134.26(14) . . . . ?
C3 Y1 C16 C17 32.43(19) . . . . ?
C2 Y1 C16 C17 80.74(18) . . . . ?
C4 Y1 C16 C17 -14.85(19) . . . . ?
C14 Y1 C16 C17 113.54(16) . . . . ?
C18 Y1 C16 C17 25.32(13) . . . . ?
C15 Y1 C16 C17 136.7(2) . . . . ?
Y2 Y1 C16 C17 -140.80(11) . . . . ?
C1 Y1 C16 C15 -3.6(2) . . . . ?
C5 Y1 C16 C15 161.38(14) . . . . ?
C31 Y1 C16 C15 89.03(15) . . . . ?
C3 Y1 C16 C15 -104.27(16) . . . . ?
C2 Y1 C16 C15 -55.97(19) . . . . ?
C4 Y1 C16 C15 -151.56(13) . . . . ?
C17 Y1 C16 C15 -136.7(2) . . . . ?
C14 Y1 C16 C15 -23.17(14) . . . . ?
C18 Y1 C16 C15 -111.38(16) . . . . ?
Y2 Y1 C16 C15 82.49(15) . . . . ?
C15 C16 C17 C18 2.5(4) . . . . ?
Y1 C16 C17 C18 -59.6(2) . . . . ?
C15 C16 C17 C23 179.3(2) . . . . ?
Y1 C16 C17 C23 117.28(17) . . . . ?
C15 C16 C17 Y1 62.0(2) . . . . ?
C1 Y1 C17 C18 35.9(3) . . . . ?
C5 Y1 C17 C18 -87.44(16) . . . . ?
C31 Y1 C17 C18 -176.04(15) . . . . ?
C3 Y1 C17 C18 -22.60(16) . . . . ?
C2 Y1 C17 C18 6.81(18) . . . . ?
C16 Y1 C17 C18 134.3(2) . . . . ?
C4 Y1 C17 C18 -56.14(16) . . . . ?
C14 Y1 C17 C18 81.73(15) . . . . ?
C15 Y1 C17 C18 109.67(16) . . . . ?
Y2 Y1 C17 C18 -145.99(13) . . . . ?
C1 Y1 C17 C16 -98.4(2) . . . . ?
C5 Y1 C17 C16 138.25(14) . . . . ?
C31 Y1 C17 C16 49.65(15) . . . . ?
C3 Y1 C17 C16 -156.91(13) . . . . ?
C2 Y1 C17 C16 -127.50(14) . . . . ?
C4 Y1 C17 C16 169.55(13) . . . . ?
C14 Y1 C17 C16 -52.57(14) . . . . ?
C18 Y1 C17 C16 -134.3(2) . . . . ?
C15 Y1 C17 C16 -24.63(13) . . . . ?
Y2 Y1 C17 C16 79.70(17) . . . . ?
C1 Y1 C17 C23 150.89(18) . . . . ?
C5 Y1 C17 C23 27.6(2) . . . . ?
C31 Y1 C17 C23 -61.02(19) . . . . ?
C3 Y1 C17 C23 92.42(19) . . . . ?
C2 Y1 C17 C23 121.84(18) . . . . ?
C16 Y1 C17 C23 -110.7(2) . . . . ?
C4 Y1 C17 C23 58.88(19) . . . . ?
C14 Y1 C17 C23 -163.2(2) . . . . ?
C18 Y1 C17 C23 115.0(2) . . . . ?
C15 Y1 C17 C23 -135.3(2) . . . . ?
Y2 Y1 C17 C23 -31.0(3) . . . . ?
C16 C17 C18 Y1 57.8(2) . . . . ?
C23 C17 C18 Y1 -119.02(18) . . . . ?
C1 Y1 C18 C17 -161.12(14) . . . . ?
C5 Y1 C18 C17 107.33(15) . . . . ?
C31 Y1 C18 C17 5.7(2) . . . . ?
C3 Y1 C18 C17 158.39(16) . . . . ?
C2 Y1 C18 C17 -174.54(14) . . . . ?
C16 Y1 C18 C17 -26.59(13) . . . . ?
C4 Y1 C18 C17 127.58(15) . . . . ?
C14 Y1 C18 C17 -87.52(15) . . . . ?
C15 Y1 C18 C17 -56.77(14) . . . . ?
Y2 Y1 C18 C17 116.89(19) . . . . ?
C14 C15 C19 C21 -173.4(2) . . . . ?
C16 C15 C19 C21 3.9(3) . . . . ?
Y1 C15 C19 C21 -82.9(3) . . . . ?
C14 C15 C19 C20 -51.1(3) . . . . ?
C16 C15 C19 C20 126.2(2) . . . . ?
Y1 C15 C19 C20 39.4(3) . . . . ?
C14 C15 C19 C22 67.6(3) . . . . ?
C16 C15 C19 C22 -115.1(2) . . . . ?
Y1 C15 C19 C22 158.06(18) . . . . ?
C18 C17 C23 C24' 41.3(9) . . . . ?
C16 C17 C23 C24' -135.9(9) . . . . ?
Y1 C17 C23 C24' -50.4(9) . . . . ?
C18 C17 C23 C26 -116.9(3) . . . . ?
C16 C17 C23 C26 66.0(3) . . . . ?
Y1 C17 C23 C26 151.4(2) . . . . ?
C18 C17 C23 C26' 172.7(8) . . . . ?
C16 C17 C23 C26' -4.5(8) . . . . ?
Y1 C17 C23 C26' 81.0(8) . . . . ?
C18 C17 C23 C25 4.1(3) . . . . ?
C16 C17 C23 C25 -173.1(3) . . . . ?
Y1 C17 C23 C25 -87.6(3) . . . . ?
C18 C17 C23 C24 122.7(3) . . . . ?
C16 C17 C23 C24 -54.4(3) . . . . ?
Y1 C17 C23 C24 31.0(3) . . . . ?
C18 C17 C23 C25' -76.7(6) . . . . ?
C16 C17 C23 C25' 106.1(6) . . . . ?
Y1 C17 C23 C25' -168.5(6) . . . . ?
C31 Y2 C27 C28 85.13(15) . . . . ?
O2 Y2 C27 C28 -96.52(14) . . . . ?
O1 Y2 C27 C28 -22.26(19) . . . . ?
C5 Y2 C27 C28 144.41(14) . . . . ?
C1 Y2 C27 C28 179.30(16) . . . . ?
C29 Y2 C27 C28 22.98(13) . . . . ?
C30 Y2 C27 C28 54.06(14) . . . . ?
Y1 Y2 C27 C28 134.34(14) . . . . ?
Y2 C27 C28 C29 -45.0(2) . . . . ?
Y2 C27 C28 C32 129.7(2) . . . . ?
C31 Y2 C28 C27 -88.70(15) . . . . ?
O2 Y2 C28 C27 87.72(14) . . . . ?
O1 Y2 C28 C27 164.19(14) . . . . ?
C5 Y2 C28 C27 -78.6(2) . . . . ?
C1 Y2 C28 C27 -0.69(16) . . . . ?
C29 Y2 C28 C27 -140.6(2) . . . . ?
C30 Y2 C28 C27 -113.89(16) . . . . ?
Y1 Y2 C28 C27 -50.41(15) . . . . ?
C31 Y2 C28 C29 51.93(14) . . . . ?
O2 Y2 C28 C29 -131.66(13) . . . . ?
O1 Y2 C28 C29 -55.19(14) . . . . ?
C5 Y2 C28 C29 62.0(2) . . . . ?
C1 Y2 C28 C29 139.94(14) . . . . ?
C27 Y2 C28 C29 140.6(2) . . . . ?
C30 Y2 C28 C29 26.73(13) . . . . ?
Y1 Y2 C28 C29 90.21(13) . . . . ?
C31 Y2 C28 C32 158.8(2) . . . . ?
O2 Y2 C28 C32 -24.7(2) . . . . ?
O1 Y2 C28 C32 51.7(2) . . . . ?
C5 Y2 C28 C32 168.9(2) . . . . ?
C1 Y2 C28 C32 -113.1(2) . . . . ?
C29 Y2 C28 C32 106.9(3) . . . . ?
C27 Y2 C28 C32 -112.5(3) . . . . ?
C30 Y2 C28 C32 133.6(2) . . . . ?
Y1 Y2 C28 C32 -162.9(2) . . . . ?
C27 C28 C29 C30 -21.4(4) . . . . ?
C32 C28 C29 C30 163.7(2) . . . . ?
Y2 C28 C29 C30 -67.2(2) . . . . ?
C27 C28 C29 Y2 45.9(2) . . . . ?
C32 C28 C29 Y2 -129.03(19) . . . . ?
C31 Y2 C29 C28 -118.03(16) . . . . ?
O2 Y2 C29 C28 56.96(15) . . . . ?
O1 Y2 C29 C28 128.84(13) . . . . ?
C5 Y2 C29 C28 -151.72(12) . . . . ?
C1 Y2 C29 C28 -50.34(16) . . . . ?
C27 Y2 C29 C28 -22.17(13) . . . . ?
C30 Y2 C29 C28 -134.4(2) . . . . ?
Y1 Y2 C29 C28 -101.60(13) . . . . ?
C31 Y2 C29 C30 16.39(13) . . . . ?
O2 Y2 C29 C30 -168.62(12) . . . . ?
O1 Y2 C29 C30 -96.74(14) . . . . ?
C5 Y2 C29 C30 -17.30(18) . . . . ?
C1 Y2 C29 C30 84.08(16) . . . . ?
C27 Y2 C29 C30 112.25(16) . . . . ?
C28 Y2 C29 C30 134.4(2) . . . . ?
Y1 Y2 C29 C30 32.82(14) . . . . ?
C28 C29 C30 C31 36.8(4) . . . . ?
Y2 C29 C30 C31 -30.9(2) . . . . ?
C28 C29 C30 C36 -143.5(3) . . . . ?
Y2 C29 C30 C36 148.77(19) . . . . ?
C28 C29 C30 Y2 67.7(2) . . . . ?
O2 Y2 C30 C31 171.20(14) . . . . ?
O1 Y2 C30 C31 -124.85(15) . . . . ?
C5 Y2 C30 C31 -41.50(16) . . . . ?
C1 Y2 C30 C31 35.93(17) . . . . ?
C29 Y2 C30 C31 151.2(2) . . . . ?
C27 Y2 C30 C31 96.76(16) . . . . ?
C28 Y2 C30 C31 125.30(17) . . . . ?
Y1 Y2 C30 C31 2.45(14) . . . . ?
C31 Y2 C30 C29 -151.2(2) . . . . ?
O2 Y2 C30 C29 20.0(2) . . . . ?
O1 Y2 C30 C29 84.00(14) . . . . ?
C5 Y2 C30 C29 167.34(13) . . . . ?
C1 Y2 C30 C29 -115.22(14) . . . . ?
C27 Y2 C30 C29 -54.39(14) . . . . ?
C28 Y2 C30 C29 -25.85(13) . . . . ?
Y1 Y2 C30 C29 -148.70(14) . . . . ?
C31 Y2 C30 C36 109.2(4) . . . . ?
O2 Y2 C30 C36 -79.6(4) . . . . ?
O1 Y2 C30 C36 -15.7(3) . . . . ?
C5 Y2 C30 C36 67.7(3) . . . . ?
C1 Y2 C30 C36 145.1(3) . . . . ?
C29 Y2 C30 C36 -99.7(4) . . . . ?
C27 Y2 C30 C36 -154.1(4) . . . . ?
C28 Y2 C30 C36 -125.5(4) . . . . ?
Y1 Y2 C30 C36 111.6(3) . . . . ?
C29 C30 C31 Y2 32.5(2) . . . . ?
C36 C30 C31 Y2 -147.1(2) . . . . ?
C29 C30 C31 Y1 18.1(10) . . . . ?
C36 C30 C31 Y1 -161.5(7) . . . . ?
Y2 C30 C31 Y1 -14.4(8) . . . . ?
O1 Y2 C31 C30 60.55(16) . . . . ?
C5 Y2 C31 C30 138.91(16) . . . . ?
C1 Y2 C31 C30 -148.31(15) . . . . ?
C29 Y2 C31 C30 -17.18(14) . . . . ?
C27 Y2 C31 C30 -75.67(15) . . . . ?
C28 Y2 C31 C30 -45.03(15) . . . . ?
Y1 Y2 C31 C30 -176.86(18) . . . . ?
O1 Y2 C31 Y1 -122.59(6) . . . . ?
C5 Y2 C31 Y1 -44.23(7) . . . . ?
C1 Y2 C31 Y1 28.55(8) . . . . ?
C29 Y2 C31 Y1 159.68(10) . . . . ?
C27 Y2 C31 Y1 101.19(7) . . . . ?
C30 Y2 C31 Y1 176.86(18) . . . . ?
C28 Y2 C31 Y1 131.83(8) . . . . ?
C1 Y1 C31 C30 -15.8(9) . . . . ?
C5 Y1 C31 C30 60.3(9) . . . . ?
C3 Y1 C31 C30 33.2(9) . . . . ?
C2 Y1 C31 C30 -5.1(9) . . . . ?
C16 Y1 C31 C30 -159.5(9) . . . . ?
C4 Y1 C31 C30 59.3(9) . . . . ?
C17 Y1 C31 C30 177.5(9) . . . . ?
C14 Y1 C31 C30 -106.8(9) . . . . ?
C18 Y1 C31 C30 174.6(8) . . . . ?
C15 Y1 C31 C30 -129.0(9) . . . . ?
Y2 Y1 C31 C30 14.6(8) . . . . ?
C1 Y1 C31 Y2 -30.41(8) . . . . ?
C5 Y1 C31 Y2 45.72(7) . . . . ?
C3 Y1 C31 Y2 18.63(13) . . . . ?
C2 Y1 C31 Y2 -19.71(10) . . . . ?
C16 Y1 C31 Y2 -174.05(8) . . . . ?
C4 Y1 C31 Y2 44.77(9) . . . . ?
C17 Y1 C31 Y2 162.97(6) . . . . ?
C14 Y1 C31 Y2 -121.39(7) . . . . ?
C18 Y1 C31 Y2 160.00(9) . . . . ?
C15 Y1 C31 Y2 -143.56(8) . . . . ?
C27 C28 C32 C33 -0.6(3) . . . . ?
C29 C28 C32 C33 174.5(2) . . . . ?
Y2 C28 C32 C33 89.7(3) . . . . ?
C27 C28 C32 C35 117.8(3) . . . . ?
C29 C28 C32 C35 -67.1(3) . . . . ?
Y2 C28 C32 C35 -151.88(19) . . . . ?
C27 C28 C32 C34 -122.0(3) . . . . ?
C29 C28 C32 C34 53.1(3) . . . . ?
Y2 C28 C32 C34 -31.6(3) . . . . ?
C31 C30 C36 C39 5.4(3) . . . . ?
C29 C30 C36 C39 -174.2(2) . . . . ?
Y2 C30 C36 C39 -86.8(4) . . . . ?
C31 C30 C36 C37 125.7(3) . . . . ?
C29 C30 C36 C37 -54.0(3) . . . . ?
Y2 C30 C36 C37 33.4(5) . . . . ?
C31 C30 C36 C38 -114.2(3) . . . . ?
C29 C30 C36 C38 66.1(3) . . . . ?
Y2 C30 C36 C38 153.5(3) . . . . ?
C31 Y2 O1 C43 -127.52(19) . . . . ?
O2 Y2 O1 C43 50.72(19) . . . . ?
C5 Y2 O1 C43 156.4(2) . . . . ?
C1 Y2 O1 C43 109.9(2) . . . . ?
C29 Y2 O1 C43 -68.99(19) . . . . ?
C27 Y2 O1 C43 -32.3(2) . . . . ?
C30 Y2 O1 C43 -101.09(19) . . . . ?
C28 Y2 O1 C43 -43.8(2) . . . . ?
Y1 Y2 O1 C43 177.67(17) . . . . ?
C31 Y2 O1 C40 29.99(19) . . . . ?
O2 Y2 O1 C40 -151.77(18) . . . . ?
C5 Y2 O1 C40 -46.09(17) . . . . ?
C1 Y2 O1 C40 -92.6(2) . . . . ?
C29 Y2 O1 C40 88.53(18) . . . . ?
C27 Y2 O1 C40 125.23(17) . . . . ?
C30 Y2 O1 C40 56.43(18) . . . . ?
C28 Y2 O1 C40 113.70(17) . . . . ?
Y1 Y2 O1 C40 -24.82(19) . . . . ?
C43 O1 C40 C41 9.8(3) . . . . ?
Y2 O1 C40 C41 -151.64(16) . . . . ?
O1 C40 C41 C42 15.4(3) . . . . ?
C40 C41 C42 C43 -33.6(3) . . . . ?
C40 O1 C43 C42 -31.5(3) . . . . ?
Y2 O1 C43 C42 128.26(19) . . . . ?
C41 C42 C43 O1 40.0(3) . . . . ?
O1 Y2 O2 C44 65.3(3) . . . . ?
C5 Y2 O2 C44 -13.3(3) . . . . ?
C1 Y2 O2 C44 -85.1(3) . . . . ?
C29 Y2 O2 C44 146.0(3) . . . . ?
C27 Y2 O2 C44 -157.6(3) . . . . ?
C30 Y2 O2 C44 134.0(3) . . . . ?
C28 Y2 O2 C44 172.1(3) . . . . ?
Y1 Y2 O2 C44 -60.3(3) . . . . ?
O1 Y2 O2 C47 -158.3(5) . . . . ?
C5 Y2 O2 C47 123.1(5) . . . . ?
C1 Y2 O2 C47 51.3(5) . . . . ?
C29 Y2 O2 C47 -77.6(5) . . . . ?
C27 Y2 O2 C47 -21.3(5) . . . . ?
C30 Y2 O2 C47 -89.6(5) . . . . ?
C28 Y2 O2 C47 -51.5(5) . . . . ?
Y1 Y2 O2 C47 76.1(5) . . . . ?
O1 Y2 O2 C47' -162.1(13) . . . . ?
C5 Y2 O2 C47' 119.2(13) . . . . ?
C1 Y2 O2 C47' 47.4(13) . . . . ?
C29 Y2 O2 C47' -81.5(13) . . . . ?
C27 Y2 O2 C47' -25.1(13) . . . . ?
C30 Y2 O2 C47' -93.5(13) . . . . ?
C28 Y2 O2 C47' -55.4(13) . . . . ?
Y1 Y2 O2 C47' 72.2(13) . . . . ?
O1 Y2 O2 C44' 78.8(8) . . . . ?
C5 Y2 O2 C44' 0.2(8) . . . . ?
C1 Y2 O2 C44' -71.7(8) . . . . ?
C29 Y2 O2 C44' 159.5(8) . . . . ?
C27 Y2 O2 C44' -144.2(8) . . . . ?
C30 Y2 O2 C44' 147.5(8) . . . . ?
C28 Y2 O2 C44' -174.4(8) . . . . ?
Y1 Y2 O2 C44' -46.8(8) . . . . ?
C47 O2 C44 C45 -19.8(8) . . . . ?
C47' O2 C44 C45 -12.6(17) . . . . ?
C44' O2 C44 C45 58(3) . . . . ?
Y2 O2 C44 C45 122.7(5) . . . . ?
O2 C44 C45 C46 3.9(8) . . . . ?
C44 C45 C46 C47 12.2(8) . . . . ?
C44 O2 C47 C46 27.8(9) . . . . ?
C47' O2 C47 C46 -81(8) . . . . ?
C44' O2 C47 C46 13.2(12) . . . . ?
Y2 O2 C47 C46 -109.9(5) . . . . ?
C45 C46 C47 O2 -23.9(8) . . . . ?
C44 O2 C44' C45' -89(3) . . . . ?
C47 O2 C44' C45' 17.1(17) . . . . ?
C47' O2 C44' C45' 24(2) . . . . ?
Y2 O2 C44' C45' 150.5(12) . . . . ?
O2 C44' C45' C46' -12.2(18) . . . . ?
C44' C45' C46' C47' -4(2) . . . . ?
C44 O2 C47' C46' -12(3) . . . . ?
C47 O2 C47' C46' 62(7) . . . . ?
C44' O2 C47' C46' -26(3) . . . . ?
Y2 O2 C47' C46' -145.5(16) . . . . ?
C45' C46' C47' O2 19(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        75.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_mr16
_database_code_depnum_ccdc_archive 'CCDC 1855355'
_audit_update_record             
;
2018-07-12 deposited with the CCDC.
2018-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H69 Nd'
_chemical_formula_weight         682.18

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'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   10.4084(4)
_cell_length_b                   10.5181(4)
_cell_length_c                   20.0441(5)
_cell_angle_alpha                78.116(3)
_cell_angle_beta                 87.094(3)
_cell_angle_gamma                61.100(4)
_cell_volume                     1876.83(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    26384
_cell_measurement_theta_min      2.6410
_cell_measurement_theta_max      27.2670

_exptl_crystal_description       irregular
_exptl_crystal_colour            olive-green
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             726
_exptl_absorpt_coefficient_mu    1.406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95719
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1419
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            137971
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         30.03
_reflns_number_total             10866
_reflns_number_gt                9847
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_data_reduction        
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97

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

 For the pentadienyl ligands, the CH2 and CH hydrogens were refined freely
 (but with C-H distance restraints). Methyls were refined as idealised
 rigid groups allowed to rotate but not tip.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0192P)²+1.3125P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10866
_refine_ls_number_parameters     439
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.0570
_refine_ls_wR_factor_gt          0.0547
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.087
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.756991(11) 0.608239(11) 0.750242(5) 0.01041(3) Uani 1 1 d . . .
C101 C 0.8841(2) 0.3979(2) 0.66810(11) 0.0201(4) Uani 1 1 d D . .
H10B H 0.962(2) 0.401(2) 0.6925(11) 0.018(6) Uiso 1 1 d D . .
H10A H 0.890(3) 0.414(3) 0.6180(7) 0.025(6) Uiso 1 1 d D . .
C102 C 0.7830(2) 0.3589(2) 0.69752(10) 0.0156(4) Uani 1 1 d . . .
C103 C 0.7559(2) 0.3411(2) 0.76887(10) 0.0137(4) Uani 1 1 d D . .
H103 H 0.676(2) 0.328(2) 0.7780(11) 0.016(6) Uiso 1 1 d D . .
C104 C 0.8480(2) 0.3101(2) 0.82686(10) 0.0160(4) Uani 1 1 d . . .
C105 C 0.9671(2) 0.3333(2) 0.82609(11) 0.0199(4) Uani 1 1 d D . .
H10D H 1.016(3) 0.353(3) 0.7844(9) 0.031(7) Uiso 1 1 d D . .
H10C H 1.025(2) 0.311(3) 0.8683(9) 0.024(6) Uiso 1 1 d D . .
C106 C 0.6936(2) 0.3268(2) 0.64991(10) 0.0170(4) Uani 1 1 d . . .
C107 C 0.6501(3) 0.4333(3) 0.57982(11) 0.0247(5) Uani 1 1 d . . .
H10E H 0.5935 0.4092 0.5520 0.037 Uiso 1 1 calc R . .
H10F H 0.7390 0.4231 0.5569 0.037 Uiso 1 1 calc R . .
H10G H 0.5902 0.5357 0.5859 0.037 Uiso 1 1 calc R . .
C108 C 0.7975(3) 0.1680(3) 0.63918(13) 0.0290(5) Uani 1 1 d . . .
H10H H 0.8279 0.0987 0.6835 0.044 Uiso 1 1 calc R . .
H10I H 0.8845 0.1650 0.6167 0.044 Uiso 1 1 calc R . .
H10J H 0.7462 0.1396 0.6105 0.044 Uiso 1 1 calc R . .
C109 C 0.5548(2) 0.3283(3) 0.67935(11) 0.0239(4) Uani 1 1 d . . .
H10K H 0.4918 0.4235 0.6925 0.036 Uiso 1 1 calc R . .
H10L H 0.5819 0.2475 0.7196 0.036 Uiso 1 1 calc R . .
H10M H 0.5016 0.3147 0.6448 0.036 Uiso 1 1 calc R . .
C110 C 0.8130(2) 0.2390(2) 0.89633(10) 0.0168(4) Uani 1 1 d . . .
C111 C 0.6522(2) 0.2747(2) 0.90288(11) 0.0227(4) Uani 1 1 d . . .
H11A H 0.6223 0.2442 0.8661 0.034 Uiso 1 1 calc R . .
H11B H 0.5897 0.3817 0.8996 0.034 Uiso 1 1 calc R . .
H11C H 0.6418 0.2210 0.9471 0.034 Uiso 1 1 calc R . .
C112 C 0.8569(3) 0.2803(3) 0.95737(11) 0.0268(5) Uani 1 1 d . . .
H11D H 0.8239 0.2412 0.9994 0.040 Uiso 1 1 calc R . .
H11E H 0.8107 0.3886 0.9506 0.040 Uiso 1 1 calc R . .
H11F H 0.9640 0.2374 0.9610 0.040 Uiso 1 1 calc R . .
C113 C 0.9051(3) 0.0703(2) 0.90114(12) 0.0293(5) Uani 1 1 d . . .
H11G H 1.0096 0.0420 0.9003 0.044 Uiso 1 1 calc R . .
H11H H 0.8770 0.0436 0.8623 0.044 Uiso 1 1 calc R . .
H11I H 0.8871 0.0179 0.9439 0.044 Uiso 1 1 calc R . .
C201 C 0.4751(2) 0.6911(2) 0.69895(11) 0.0197(4) Uani 1 1 d D . .
H20A H 0.450(3) 0.672(3) 0.6567(10) 0.035(7) Uiso 1 1 d D . .
H20B H 0.497(3) 0.606(2) 0.7366(10) 0.033(7) Uiso 1 1 d D . .
C202 C 0.4578(2) 0.8277(2) 0.70153(10) 0.0163(4) Uani 1 1 d . . .
C203 C 0.4993(2) 0.8642(2) 0.75860(10) 0.0146(4) Uani 1 1 d D . .
H203 H 0.487(2) 0.957(2) 0.7518(11) 0.018(6) Uiso 1 1 d D . .
C204 C 0.5249(2) 0.7922(2) 0.82953(10) 0.0174(4) Uani 1 1 d . . .
C205 C 0.5649(2) 0.6456(2) 0.85467(11) 0.0194(4) Uani 1 1 d D . .
H20C H 0.563(3) 0.575(2) 0.8299(11) 0.026(6) Uiso 1 1 d D . .
H20D H 0.586(3) 0.600(3) 0.9040(8) 0.030(7) Uiso 1 1 d D . .
C206 C 0.3800(2) 0.9556(2) 0.63828(10) 0.0181(4) Uani 1 1 d . . .
C207 C 0.2150(2) 1.0180(3) 0.64901(12) 0.0282(5) Uani 1 1 d . . .
H20E H 0.1587 1.1003 0.6109 0.042 Uiso 1 1 calc R . .
H20F H 0.1926 1.0538 0.6918 0.042 Uiso 1 1 calc R . .
H20G H 0.1885 0.9396 0.6512 0.042 Uiso 1 1 calc R . .
C208 C 0.4141(3) 0.8996(3) 0.57115(11) 0.0258(5) Uani 1 1 d . . .
H20H H 0.3714 0.8349 0.5701 0.039 Uiso 1 1 calc R . .
H20I H 0.5208 0.8438 0.5680 0.039 Uiso 1 1 calc R . .
H20J H 0.3719 0.9845 0.5325 0.039 Uiso 1 1 calc R . .
C209 C 0.4152(3) 1.0836(2) 0.63110(12) 0.0257(5) Uani 1 1 d . . .
H20K H 0.3660 1.1566 0.5890 0.039 Uiso 1 1 calc R . .
H20L H 0.5217 1.0446 0.6293 0.039 Uiso 1 1 calc R . .
H20M H 0.3804 1.1312 0.6704 0.039 Uiso 1 1 calc R . .
C210 C 0.5002(2) 0.8904(2) 0.88225(10) 0.0171(4) Uani 1 1 d . . .
C211 C 0.5177(3) 1.0277(2) 0.85553(12) 0.0250(5) Uani 1 1 d . . .
H21A H 0.5029 1.0811 0.8924 0.037 Uiso 1 1 calc R . .
H21B H 0.4447 1.0929 0.8178 0.037 Uiso 1 1 calc R . .
H21C H 0.6167 0.9973 0.8393 0.037 Uiso 1 1 calc R . .
C212 C 0.3385(2) 0.9448(3) 0.90031(12) 0.0264(5) Uani 1 1 d . . .
H21D H 0.3247 0.8591 0.9198 0.040 Uiso 1 1 calc R . .
H21E H 0.2740 1.0015 0.8589 0.040 Uiso 1 1 calc R . .
H21F H 0.3141 1.0083 0.9337 0.040 Uiso 1 1 calc R . .
C213 C 0.5999(2) 0.8033(3) 0.94767(11) 0.0242(4) Uani 1 1 d . . .
H21G H 0.7029 0.7566 0.9359 0.036 Uiso 1 1 calc R . .
H21H H 0.5760 0.7265 0.9710 0.036 Uiso 1 1 calc R . .
H21I H 0.5844 0.8712 0.9779 0.036 Uiso 1 1 calc R . .
C301 C 0.7916(2) 0.8088(2) 0.64764(11) 0.0203(4) Uani 1 1 d D . .
H30A H 0.745(2) 0.855(2) 0.6017(8) 0.014(5) Uiso 1 1 d D . .
H30B H 0.727(2) 0.863(3) 0.6817(11) 0.029(7) Uiso 1 1 d D . .
C302 C 0.9355(2) 0.6987(2) 0.65791(10) 0.0161(4) Uani 1 1 d . . .
C303 C 1.0136(2) 0.6214(2) 0.72269(10) 0.0145(4) Uani 1 1 d D . .
H303 H 1.104(2) 0.545(2) 0.7211(12) 0.022(6) Uiso 1 1 d D . .
C304 C 0.9879(2) 0.6629(2) 0.78769(10) 0.0169(4) Uani 1 1 d . . .
C305 C 0.8576(2) 0.7706(2) 0.80539(11) 0.0196(4) Uani 1 1 d D . .
H30C H 0.849(2) 0.786(2) 0.8528(8) 0.020(6) Uiso 1 1 d D . .
H30D H 0.772(2) 0.847(2) 0.7749(11) 0.025(6) Uiso 1 1 d D . .
C306 C 1.0247(2) 0.6580(2) 0.59378(10) 0.0181(4) Uani 1 1 d . . .
C307 C 0.9277(3) 0.6849(3) 0.53189(11) 0.0314(5) Uani 1 1 d . . .
H30E H 0.9899 0.6469 0.4946 0.047 Uiso 1 1 calc R . .
H30F H 0.8612 0.7916 0.5170 0.047 Uiso 1 1 calc R . .
H30G H 0.8700 0.6334 0.5445 0.047 Uiso 1 1 calc R . .
C308 C 1.1503(2) 0.4974(3) 0.60367(11) 0.0249(5) Uani 1 1 d . . .
H30H H 1.1987 0.4808 0.5607 0.037 Uiso 1 1 calc R . .
H30I H 1.1105 0.4290 0.6175 0.037 Uiso 1 1 calc R . .
H30J H 1.2218 0.4798 0.6391 0.037 Uiso 1 1 calc R . .
C309 C 1.0924(4) 0.7610(3) 0.57814(15) 0.0452(7) Uani 1 1 d . . .
H30K H 1.1566 0.7423 0.6172 0.068 Uiso 1 1 calc R . .
H30L H 1.0139 0.8646 0.5696 0.068 Uiso 1 1 calc R . .
H30M H 1.1499 0.7422 0.5376 0.068 Uiso 1 1 calc R . .
C310 C 1.1182(2) 0.5833(2) 0.84234(10) 0.0183(4) Uani 1 1 d . . .
C311 C 1.1787(3) 0.6922(3) 0.84016(13) 0.0301(5) Uani 1 1 d . . .
H31A H 1.2642 0.6465 0.8725 0.045 Uiso 1 1 calc R . .
H31B H 1.1023 0.7837 0.8527 0.045 Uiso 1 1 calc R . .
H31C H 1.2079 0.7155 0.7940 0.045 Uiso 1 1 calc R . .
C312 C 1.2453(2) 0.4378(3) 0.82902(12) 0.0258(5) Uani 1 1 d . . .
H31D H 1.3194 0.3921 0.8672 0.039 Uiso 1 1 calc R . .
H31E H 1.2898 0.4580 0.7867 0.039 Uiso 1 1 calc R . .
H31F H 1.2083 0.3699 0.8247 0.039 Uiso 1 1 calc R . .
C313 C 1.0683(2) 0.5525(3) 0.91441(11) 0.0255(5) Uani 1 1 d . . .
H31G H 1.0173 0.4946 0.9149 0.038 Uiso 1 1 calc R . .
H31H H 1.0014 0.6468 0.9276 0.038 Uiso 1 1 calc R . .
H31I H 1.1543 0.4963 0.9468 0.038 Uiso 1 1 calc R . .


_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
Nd1 C203 2.7626(19) . ?
Nd1 C303 2.7629(19) . ?
Nd1 C103 2.7632(18) . ?
Nd1 C301 2.771(2) . ?
Nd1 C205 2.773(2) . ?
Nd1 C101 2.794(2) . ?
Nd1 C305 2.804(2) . ?
Nd1 C105 2.805(2) . ?
Nd1 C201 2.809(2) . ?
Nd1 C304 2.8925(19) . ?
Nd1 C104 2.8953(19) . ?
Nd1 C202 2.9006(19) . ?
Nd1 C302 2.9009(19) . ?
Nd1 C204 2.909(2) . ?
Nd1 C102 2.9150(19) . ?
C101 C102 1.371(3) . ?
C102 C103 1.435(3) . ?
C102 C106 1.555(3) . ?
C103 C104 1.425(3) . ?
C104 C105 1.374(3) . ?
C104 C110 1.554(3) . ?
C106 C109 1.526(3) . ?
C106 C107 1.536(3) . ?
C106 C108 1.544(3) . ?
C110 C111 1.533(3) . ?
C110 C112 1.537(3) . ?
C110 C113 1.540(3) . ?
C201 C202 1.371(3) . ?
C202 C203 1.426(3) . ?
C202 C206 1.556(3) . ?
C203 C204 1.437(3) . ?
C204 C205 1.373(3) . ?
C204 C210 1.554(3) . ?
C206 C207 1.535(3) . ?
C206 C209 1.535(3) . ?
C206 C208 1.536(3) . ?
C210 C211 1.528(3) . ?
C210 C213 1.536(3) . ?
C210 C212 1.544(3) . ?
C301 C302 1.372(3) . ?
C302 C303 1.429(3) . ?
C302 C306 1.556(3) . ?
C303 C304 1.430(3) . ?
C304 C305 1.371(3) . ?
C304 C310 1.554(3) . ?
C306 C309 1.531(3) . ?
C306 C307 1.531(3) . ?
C306 C308 1.535(3) . ?
C310 C312 1.530(3) . ?
C310 C313 1.535(3) . ?
C310 C311 1.544(3) . ?

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
C203 Nd1 C303 119.79(6) . . ?
C203 Nd1 C103 119.72(6) . . ?
C303 Nd1 C103 120.49(6) . . ?
C203 Nd1 C301 80.09(6) . . ?
C303 Nd1 C301 53.56(6) . . ?
C103 Nd1 C301 139.69(6) . . ?
C203 Nd1 C205 53.72(6) . . ?
C303 Nd1 C205 138.23(6) . . ?
C103 Nd1 C205 81.03(6) . . ?
C301 Nd1 C205 132.35(6) . . ?
C203 Nd1 C101 140.38(6) . . ?
C303 Nd1 C101 80.20(6) . . ?
C103 Nd1 C101 53.32(6) . . ?
C301 Nd1 C101 88.42(6) . . ?
C205 Nd1 C101 133.68(6) . . ?
C203 Nd1 C305 77.68(6) . . ?
C303 Nd1 C305 53.05(6) . . ?
C103 Nd1 C305 144.67(6) . . ?
C301 Nd1 C305 69.36(6) . . ?
C205 Nd1 C305 88.06(6) . . ?
C101 Nd1 C305 132.95(6) . . ?
C203 Nd1 C105 143.72(6) . . ?
C303 Nd1 C105 78.59(6) . . ?
C103 Nd1 C105 53.13(6) . . ?
C301 Nd1 C105 130.29(6) . . ?
C205 Nd1 C105 91.20(6) . . ?
C101 Nd1 C105 69.01(6) . . ?
C305 Nd1 C105 93.98(6) . . ?
C203 Nd1 C201 52.98(6) . . ?
C303 Nd1 C201 145.62(6) . . ?
C103 Nd1 C201 76.67(6) . . ?
C301 Nd1 C201 93.47(6) . . ?
C205 Nd1 C201 69.38(6) . . ?
C101 Nd1 C201 90.54(6) . . ?
C305 Nd1 C201 130.21(6) . . ?
C105 Nd1 C201 128.76(6) . . ?
C203 Nd1 C304 104.78(6) . . ?
C303 Nd1 C304 29.18(5) . . ?
C103 Nd1 C304 128.50(6) . . ?
C301 Nd1 C304 68.57(6) . . ?
C205 Nd1 C304 109.07(6) . . ?
C101 Nd1 C304 105.92(6) . . ?
C305 Nd1 C304 27.80(6) . . ?
C105 Nd1 C304 75.83(6) . . ?
C201 Nd1 C304 154.77(6) . . ?
C203 Nd1 C104 127.65(6) . . ?
C303 Nd1 C104 105.63(6) . . ?
C103 Nd1 C104 29.06(5) . . ?
C301 Nd1 C104 152.04(6) . . ?
C205 Nd1 C104 75.45(6) . . ?
C101 Nd1 C104 67.98(6) . . ?
C305 Nd1 C104 115.63(6) . . ?
C105 Nd1 C104 27.83(6) . . ?
C201 Nd1 C104 101.22(6) . . ?
C304 Nd1 C104 102.64(6) . . ?
C203 Nd1 C202 29.04(5) . . ?
C303 Nd1 C202 128.82(6) . . ?
C103 Nd1 C202 103.81(6) . . ?
C301 Nd1 C202 76.42(6) . . ?
C205 Nd1 C202 68.46(6) . . ?
C101 Nd1 C202 111.40(6) . . ?
C305 Nd1 C202 103.12(6) . . ?
C105 Nd1 C202 152.58(6) . . ?
C201 Nd1 C202 27.73(6) . . ?
C304 Nd1 C202 127.20(6) . . ?
C104 Nd1 C202 125.19(6) . . ?
C203 Nd1 C302 106.49(6) . . ?
C303 Nd1 C302 29.09(5) . . ?
C103 Nd1 C302 126.20(6) . . ?
C301 Nd1 C302 27.88(6) . . ?
C205 Nd1 C302 152.52(6) . . ?
C101 Nd1 C302 73.78(6) . . ?
C305 Nd1 C302 67.51(6) . . ?
C105 Nd1 C302 102.44(6) . . ?
C201 Nd1 C302 116.54(6) . . ?
C304 Nd1 C302 53.28(5) . . ?
C104 Nd1 C302 125.64(6) . . ?
C202 Nd1 C302 103.85(6) . . ?
C203 Nd1 C204 29.21(5) . . ?
C303 Nd1 C204 125.07(6) . . ?
C103 Nd1 C204 107.08(6) . . ?
C301 Nd1 C204 104.60(6) . . ?
C205 Nd1 C204 27.83(6) . . ?
C101 Nd1 C204 154.63(6) . . ?
C305 Nd1 C204 72.42(6) . . ?
C105 Nd1 C204 114.55(6) . . ?
C201 Nd1 C204 67.37(6) . . ?
C304 Nd1 C204 99.14(6) . . ?
C104 Nd1 C204 102.99(6) . . ?
C202 Nd1 C204 53.10(6) . . ?
C302 Nd1 C204 126.44(6) . . ?
C203 Nd1 C102 126.07(5) . . ?
C303 Nd1 C102 106.65(6) . . ?
C103 Nd1 C102 29.12(5) . . ?
C301 Nd1 C102 110.57(6) . . ?
C205 Nd1 C102 106.36(6) . . ?
C101 Nd1 C102 27.69(6) . . ?
C305 Nd1 C102 156.23(6) . . ?
C105 Nd1 C102 67.49(6) . . ?
C201 Nd1 C102 73.32(6) . . ?
C304 Nd1 C102 128.70(6) . . ?
C104 Nd1 C102 53.06(5) . . ?
C202 Nd1 C102 99.78(6) . . ?
C302 Nd1 C102 100.91(5) . . ?
C204 Nd1 C102 127.98(6) . . ?
C102 C101 Nd1 81.06(12) . . ?
C101 C102 C103 125.40(18) . . ?
C101 C102 C106 117.20(17) . . ?
C103 C102 C106 117.37(17) . . ?
C101 C102 Nd1 71.25(11) . . ?
C103 C102 Nd1 69.56(10) . . ?
C106 C102 Nd1 138.69(13) . . ?
C104 C103 C102 130.28(18) . . ?
C104 C103 Nd1 80.62(11) . . ?
C102 C103 Nd1 81.32(11) . . ?
C105 C104 C103 125.66(18) . . ?
C105 C104 C110 117.54(17) . . ?
C103 C104 C110 116.77(17) . . ?
C105 C104 Nd1 72.44(11) . . ?
C103 C104 Nd1 70.32(10) . . ?
C110 C104 Nd1 136.26(13) . . ?
C104 C105 Nd1 79.72(12) . . ?
C109 C106 C107 107.96(17) . . ?
C109 C106 C108 107.23(17) . . ?
C107 C106 C108 108.34(17) . . ?
C109 C106 C102 114.97(16) . . ?
C107 C106 C102 112.61(16) . . ?
C108 C106 C102 105.40(16) . . ?
C111 C110 C112 107.39(17) . . ?
C111 C110 C113 107.01(17) . . ?
C112 C110 C113 109.30(17) . . ?
C111 C110 C104 115.30(16) . . ?
C112 C110 C104 112.58(16) . . ?
C113 C110 C104 105.01(16) . . ?
C202 C201 Nd1 79.85(12) . . ?
C201 C202 C203 125.41(18) . . ?
C201 C202 C206 117.45(18) . . ?
C203 C202 C206 117.08(17) . . ?
C201 C202 Nd1 72.42(11) . . ?
C203 C202 Nd1 70.11(11) . . ?
C206 C202 Nd1 137.04(13) . . ?
C202 C203 C204 130.17(18) . . ?
C202 C203 Nd1 80.85(11) . . ?
C204 C203 Nd1 81.07(11) . . ?
C205 C204 C203 125.69(18) . . ?
C205 C204 C210 117.36(18) . . ?
C203 C204 C210 116.92(17) . . ?
C205 C204 Nd1 70.54(12) . . ?
C203 C204 Nd1 69.72(11) . . ?
C210 C204 Nd1 139.95(13) . . ?
C204 C205 Nd1 81.63(12) . . ?
C207 C206 C209 107.83(17) . . ?
C207 C206 C208 109.09(17) . . ?
C209 C206 C208 107.91(18) . . ?
C207 C206 C202 104.95(16) . . ?
C209 C206 C202 114.73(16) . . ?
C208 C206 C202 112.13(17) . . ?
C211 C210 C213 107.80(17) . . ?
C211 C210 C212 107.40(17) . . ?
C213 C210 C212 108.96(17) . . ?
C211 C210 C204 115.14(17) . . ?
C213 C210 C204 112.73(16) . . ?
C212 C210 C204 104.52(16) . . ?
C302 C301 Nd1 81.32(12) . . ?
C301 C302 C303 125.76(19) . . ?
C301 C302 C306 117.73(18) . . ?
C303 C302 C306 116.45(17) . . ?
C301 C302 Nd1 70.79(11) . . ?
C303 C302 Nd1 70.09(10) . . ?
C306 C302 Nd1 139.75(12) . . ?
C302 C303 C304 130.65(18) . . ?
C302 C303 Nd1 80.82(11) . . ?
C304 C303 Nd1 80.44(11) . . ?
C305 C304 C303 125.13(19) . . ?
C305 C304 C310 116.89(17) . . ?
C303 C304 C310 117.96(17) . . ?
C305 C304 Nd1 72.50(11) . . ?
C303 C304 Nd1 70.38(10) . . ?
C310 C304 Nd1 135.20(13) . . ?
C304 C305 Nd1 79.70(12) . . ?
C309 C306 C307 109.2(2) . . ?
C309 C306 C308 107.94(19) . . ?
C307 C306 C308 107.06(17) . . ?
C309 C306 C302 104.95(17) . . ?
C307 C306 C302 112.54(17) . . ?
C308 C306 C302 114.95(17) . . ?
C312 C310 C313 108.20(18) . . ?
C312 C310 C311 107.29(17) . . ?
C313 C310 C311 108.61(17) . . ?
C312 C310 C304 114.90(16) . . ?
C313 C310 C304 112.06(16) . . ?
C311 C310 C304 105.49(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C203 Nd1 C101 C102 -71.64(15) . . . . ?
C303 Nd1 C101 C102 162.76(13) . . . . ?
C103 Nd1 C101 C102 22.35(11) . . . . ?
C301 Nd1 C101 C102 -143.99(13) . . . . ?
C205 Nd1 C101 C102 10.91(17) . . . . ?
C305 Nd1 C101 C102 156.50(11) . . . . ?
C105 Nd1 C101 C102 81.31(13) . . . . ?
C201 Nd1 C101 C102 -50.53(13) . . . . ?
C304 Nd1 C101 C102 148.84(12) . . . . ?
C104 Nd1 C101 C102 51.36(12) . . . . ?
C202 Nd1 C101 C102 -69.25(13) . . . . ?
C302 Nd1 C101 C102 -168.09(14) . . . . ?
C204 Nd1 C101 C102 -22.0(2) . . . . ?
Nd1 C101 C102 C103 -46.08(19) . . . . ?
Nd1 C101 C102 C106 135.84(16) . . . . ?
C203 Nd1 C102 C101 131.52(12) . . . . ?
C303 Nd1 C102 C101 -17.75(14) . . . . ?
C103 Nd1 C102 C101 -141.20(18) . . . . ?
C301 Nd1 C102 C101 38.88(14) . . . . ?
C205 Nd1 C102 C101 -171.80(12) . . . . ?
C305 Nd1 C102 C101 -46.4(2) . . . . ?
C105 Nd1 C102 C101 -87.42(13) . . . . ?
C201 Nd1 C102 C101 126.31(14) . . . . ?
C304 Nd1 C102 C101 -39.61(15) . . . . ?
C104 Nd1 C102 C101 -115.04(14) . . . . ?
C202 Nd1 C102 C101 117.94(13) . . . . ?
C302 Nd1 C102 C101 11.65(13) . . . . ?
C204 Nd1 C102 C101 168.27(12) . . . . ?
C203 Nd1 C102 C103 -87.28(12) . . . . ?
C303 Nd1 C102 C103 123.45(11) . . . . ?
C301 Nd1 C102 C103 -179.91(11) . . . . ?
C205 Nd1 C102 C103 -30.59(12) . . . . ?
C101 Nd1 C102 C103 141.20(18) . . . . ?
C305 Nd1 C102 C103 94.79(17) . . . . ?
C105 Nd1 C102 C103 53.78(11) . . . . ?
C201 Nd1 C102 C103 -92.49(12) . . . . ?
C304 Nd1 C102 C103 101.59(12) . . . . ?
C104 Nd1 C102 C103 26.16(10) . . . . ?
C202 Nd1 C102 C103 -100.86(11) . . . . ?
C302 Nd1 C102 C103 152.85(11) . . . . ?
C204 Nd1 C102 C103 -50.53(13) . . . . ?
C203 Nd1 C102 C106 21.3(2) . . . . ?
C303 Nd1 C102 C106 -127.94(19) . . . . ?
C103 Nd1 C102 C106 108.6(2) . . . . ?
C301 Nd1 C102 C106 -71.3(2) . . . . ?
C205 Nd1 C102 C106 78.0(2) . . . . ?
C101 Nd1 C102 C106 -110.2(2) . . . . ?
C305 Nd1 C102 C106 -156.60(18) . . . . ?
C105 Nd1 C102 C106 162.4(2) . . . . ?
C201 Nd1 C102 C106 16.12(19) . . . . ?
C304 Nd1 C102 C106 -149.80(18) . . . . ?
C104 Nd1 C102 C106 134.8(2) . . . . ?
C202 Nd1 C102 C106 7.8(2) . . . . ?
C302 Nd1 C102 C106 -98.5(2) . . . . ?
C204 Nd1 C102 C106 58.1(2) . . . . ?
C101 C102 C103 C104 -23.1(3) . . . . ?
C106 C102 C103 C104 155.01(19) . . . . ?
Nd1 C102 C103 C104 -69.78(19) . . . . ?
C101 C102 C103 Nd1 46.7(2) . . . . ?
C106 C102 C103 Nd1 -135.21(15) . . . . ?
C203 Nd1 C103 C104 -114.89(11) . . . . ?
C303 Nd1 C103 C104 65.42(13) . . . . ?
C301 Nd1 C103 C104 133.61(12) . . . . ?
C205 Nd1 C103 C104 -76.15(12) . . . . ?
C101 Nd1 C103 C104 112.20(13) . . . . ?
C305 Nd1 C103 C104 -2.53(17) . . . . ?
C105 Nd1 C103 C104 22.18(11) . . . . ?
C201 Nd1 C103 C104 -146.94(12) . . . . ?
C304 Nd1 C103 C104 31.14(14) . . . . ?
C202 Nd1 C103 C104 -141.21(11) . . . . ?
C302 Nd1 C103 C104 99.76(12) . . . . ?
C204 Nd1 C103 C104 -86.05(12) . . . . ?
C102 Nd1 C103 C104 133.48(17) . . . . ?
C203 Nd1 C103 C102 111.63(11) . . . . ?
C303 Nd1 C103 C102 -68.07(12) . . . . ?
C301 Nd1 C103 C102 0.12(16) . . . . ?
C205 Nd1 C103 C102 150.37(12) . . . . ?
C101 Nd1 C103 C102 -21.28(11) . . . . ?
C305 Nd1 C103 C102 -136.01(12) . . . . ?
C105 Nd1 C103 C102 -111.30(13) . . . . ?
C201 Nd1 C103 C102 79.58(11) . . . . ?
C304 Nd1 C103 C102 -102.35(12) . . . . ?
C104 Nd1 C103 C102 -133.48(17) . . . . ?
C202 Nd1 C103 C102 85.31(11) . . . . ?
C302 Nd1 C103 C102 -33.73(13) . . . . ?
C204 Nd1 C103 C102 140.47(11) . . . . ?
C102 C103 C104 C105 20.7(3) . . . . ?
Nd1 C103 C104 C105 -49.4(2) . . . . ?
C102 C103 C104 C110 -157.15(19) . . . . ?
Nd1 C103 C104 C110 132.77(15) . . . . ?
C102 C103 C104 Nd1 70.1(2) . . . . ?
C203 Nd1 C104 C105 -136.02(12) . . . . ?
C303 Nd1 C104 C105 14.15(13) . . . . ?
C103 Nd1 C104 C105 139.69(19) . . . . ?
C301 Nd1 C104 C105 52.09(19) . . . . ?
C205 Nd1 C104 C105 -122.53(13) . . . . ?
C101 Nd1 C104 C105 86.46(13) . . . . ?
C305 Nd1 C104 C105 -41.93(14) . . . . ?
C201 Nd1 C104 C105 172.46(13) . . . . ?
C304 Nd1 C104 C105 -15.81(13) . . . . ?
C202 Nd1 C104 C105 -172.20(12) . . . . ?
C302 Nd1 C104 C105 37.81(14) . . . . ?
C204 Nd1 C104 C105 -118.45(13) . . . . ?
C102 Nd1 C104 C105 113.47(14) . . . . ?
C203 Nd1 C104 C103 84.29(13) . . . . ?
C303 Nd1 C104 C103 -125.54(11) . . . . ?
C301 Nd1 C104 C103 -87.60(16) . . . . ?
C205 Nd1 C104 C103 97.78(12) . . . . ?
C101 Nd1 C104 C103 -53.23(11) . . . . ?
C305 Nd1 C104 C103 178.38(11) . . . . ?
C105 Nd1 C104 C103 -139.69(19) . . . . ?
C201 Nd1 C104 C103 32.77(12) . . . . ?
C304 Nd1 C104 C103 -155.50(11) . . . . ?
C202 Nd1 C104 C103 48.11(13) . . . . ?
C302 Nd1 C104 C103 -101.88(12) . . . . ?
C204 Nd1 C104 C103 101.86(12) . . . . ?
C102 Nd1 C104 C103 -26.22(11) . . . . ?
C203 Nd1 C104 C110 -24.3(2) . . . . ?
C303 Nd1 C104 C110 125.91(18) . . . . ?
C103 Nd1 C104 C110 -108.5(2) . . . . ?
C301 Nd1 C104 C110 163.85(16) . . . . ?
C205 Nd1 C104 C110 -10.77(17) . . . . ?
C101 Nd1 C104 C110 -161.77(19) . . . . ?
C305 Nd1 C104 C110 69.83(19) . . . . ?
C105 Nd1 C104 C110 111.8(2) . . . . ?
C201 Nd1 C104 C110 -75.78(18) . . . . ?
C304 Nd1 C104 C110 95.95(18) . . . . ?
C202 Nd1 C104 C110 -60.44(19) . . . . ?
C302 Nd1 C104 C110 149.57(17) . . . . ?
C204 Nd1 C104 C110 -6.69(19) . . . . ?
C102 Nd1 C104 C110 -134.8(2) . . . . ?
C103 C104 C105 Nd1 48.57(19) . . . . ?
C110 C104 C105 Nd1 -133.61(16) . . . . ?
C203 Nd1 C105 C104 68.32(16) . . . . ?
C303 Nd1 C105 C104 -166.11(13) . . . . ?
C103 Nd1 C105 C104 -23.13(11) . . . . ?
C301 Nd1 C105 C104 -151.00(12) . . . . ?
C205 Nd1 C105 C104 54.71(13) . . . . ?
C101 Nd1 C105 C104 -82.34(13) . . . . ?
C305 Nd1 C105 C104 142.85(13) . . . . ?
C201 Nd1 C105 C104 -9.51(16) . . . . ?
C304 Nd1 C105 C104 164.09(13) . . . . ?
C202 Nd1 C105 C104 13.9(2) . . . . ?
C302 Nd1 C105 C104 -149.32(12) . . . . ?
C204 Nd1 C105 C104 70.37(13) . . . . ?
C102 Nd1 C105 C104 -52.52(12) . . . . ?
C101 C102 C106 C109 -163.07(19) . . . . ?
C103 C102 C106 C109 18.7(3) . . . . ?
Nd1 C102 C106 C109 -70.9(2) . . . . ?
C101 C102 C106 C107 -38.8(3) . . . . ?
C103 C102 C106 C107 142.91(18) . . . . ?
Nd1 C102 C106 C107 53.3(3) . . . . ?
C101 C102 C106 C108 79.1(2) . . . . ?
C103 C102 C106 C108 -99.2(2) . . . . ?
Nd1 C102 C106 C108 171.22(16) . . . . ?
C105 C104 C110 C111 154.79(19) . . . . ?
C103 C104 C110 C111 -27.2(2) . . . . ?
Nd1 C104 C110 C111 61.8(2) . . . . ?
C105 C104 C110 C112 31.1(3) . . . . ?
C103 C104 C110 C112 -150.87(18) . . . . ?
Nd1 C104 C110 C112 -61.9(2) . . . . ?
C105 C104 C110 C113 -87.7(2) . . . . ?
C103 C104 C110 C113 90.3(2) . . . . ?
Nd1 C104 C110 C113 179.26(15) . . . . ?
C203 Nd1 C201 C202 23.23(11) . . . . ?
C303 Nd1 C201 C202 -66.76(17) . . . . ?
C103 Nd1 C201 C202 167.98(13) . . . . ?
C301 Nd1 C201 C202 -51.60(13) . . . . ?
C205 Nd1 C201 C202 82.69(13) . . . . ?
C101 Nd1 C201 C202 -140.05(13) . . . . ?
C305 Nd1 C201 C202 14.13(16) . . . . ?
C105 Nd1 C201 C202 156.82(12) . . . . ?
C304 Nd1 C201 C202 -8.5(2) . . . . ?
C104 Nd1 C201 C202 152.31(12) . . . . ?
C302 Nd1 C201 C202 -67.96(13) . . . . ?
C204 Nd1 C201 C202 52.78(12) . . . . ?
C102 Nd1 C201 C202 -162.04(14) . . . . ?
Nd1 C201 C202 C203 -48.47(19) . . . . ?
Nd1 C201 C202 C206 134.47(16) . . . . ?
C203 Nd1 C202 C201 -139.55(18) . . . . ?
C303 Nd1 C202 C201 138.24(12) . . . . ?
C103 Nd1 C202 C201 -12.04(13) . . . . ?
C301 Nd1 C202 C201 126.42(13) . . . . ?
C205 Nd1 C202 C201 -86.40(13) . . . . ?
C101 Nd1 C202 C201 43.60(14) . . . . ?
C305 Nd1 C202 C201 -168.96(13) . . . . ?
C105 Nd1 C202 C201 -41.8(2) . . . . ?
C304 Nd1 C202 C201 175.47(12) . . . . ?
C104 Nd1 C202 C201 -33.90(15) . . . . ?
C302 Nd1 C202 C201 121.34(13) . . . . ?
C204 Nd1 C202 C201 -113.21(14) . . . . ?
C102 Nd1 C202 C201 17.44(13) . . . . ?
C303 Nd1 C202 C203 -82.21(13) . . . . ?
C103 Nd1 C202 C203 127.50(11) . . . . ?
C301 Nd1 C202 C203 -94.04(12) . . . . ?
C205 Nd1 C202 C203 53.15(11) . . . . ?
C101 Nd1 C202 C203 -176.85(11) . . . . ?
C305 Nd1 C202 C203 -29.42(12) . . . . ?
C105 Nd1 C202 C203 97.74(16) . . . . ?
C201 Nd1 C202 C203 139.55(18) . . . . ?
C304 Nd1 C202 C203 -44.98(13) . . . . ?
C104 Nd1 C202 C203 105.64(12) . . . . ?
C302 Nd1 C202 C203 -99.11(11) . . . . ?
C204 Nd1 C202 C203 26.34(11) . . . . ?
C102 Nd1 C202 C203 156.99(11) . . . . ?
C203 Nd1 C202 C206 108.8(2) . . . . ?
C303 Nd1 C202 C206 26.6(2) . . . . ?
C103 Nd1 C202 C206 -123.72(19) . . . . ?
C301 Nd1 C202 C206 14.74(18) . . . . ?
C205 Nd1 C202 C206 161.9(2) . . . . ?
C101 Nd1 C202 C206 -68.1(2) . . . . ?
C305 Nd1 C202 C206 79.36(19) . . . . ?
C105 Nd1 C202 C206 -153.48(17) . . . . ?
C201 Nd1 C202 C206 -111.7(2) . . . . ?
C304 Nd1 C202 C206 63.8(2) . . . . ?
C104 Nd1 C202 C206 -145.58(17) . . . . ?
C302 Nd1 C202 C206 9.7(2) . . . . ?
C204 Nd1 C202 C206 135.1(2) . . . . ?
C102 Nd1 C202 C206 -94.23(19) . . . . ?
C201 C202 C203 C204 -20.6(3) . . . . ?
C206 C202 C203 C204 156.4(2) . . . . ?
Nd1 C202 C203 C204 -70.0(2) . . . . ?
C201 C202 C203 Nd1 49.4(2) . . . . ?
C206 C202 C203 Nd1 -133.56(16) . . . . ?
C303 Nd1 C203 C202 117.19(11) . . . . ?
C103 Nd1 C203 C202 -62.50(12) . . . . ?
C301 Nd1 C203 C202 79.84(12) . . . . ?
C205 Nd1 C203 C202 -112.58(13) . . . . ?
C101 Nd1 C203 C202 4.60(16) . . . . ?
C305 Nd1 C203 C202 150.68(12) . . . . ?
C105 Nd1 C203 C202 -129.55(12) . . . . ?
C201 Nd1 C203 C202 -22.21(11) . . . . ?
C304 Nd1 C203 C202 144.39(11) . . . . ?
C104 Nd1 C203 C202 -96.32(12) . . . . ?
C302 Nd1 C203 C202 88.91(11) . . . . ?
C204 Nd1 C203 C202 -133.37(17) . . . . ?
C102 Nd1 C203 C202 -28.46(13) . . . . ?
C303 Nd1 C203 C204 -109.44(11) . . . . ?
C103 Nd1 C203 C204 70.87(12) . . . . ?
C301 Nd1 C203 C204 -146.80(12) . . . . ?
C205 Nd1 C203 C204 20.79(11) . . . . ?
C101 Nd1 C203 C204 137.97(11) . . . . ?
C305 Nd1 C203 C204 -75.95(11) . . . . ?
C105 Nd1 C203 C204 3.82(16) . . . . ?
C201 Nd1 C203 C204 111.16(13) . . . . ?
C304 Nd1 C203 C204 -82.25(11) . . . . ?
C104 Nd1 C203 C204 37.05(13) . . . . ?
C202 Nd1 C203 C204 133.37(17) . . . . ?
C302 Nd1 C203 C204 -137.72(11) . . . . ?
C102 Nd1 C203 C204 104.91(11) . . . . ?
C202 C203 C204 C205 24.6(3) . . . . ?
Nd1 C203 C204 C205 -45.3(2) . . . . ?
C202 C203 C204 C210 -153.4(2) . . . . ?
Nd1 C203 C204 C210 136.68(15) . . . . ?
C202 C203 C204 Nd1 69.9(2) . . . . ?
C203 Nd1 C204 C205 142.21(18) . . . . ?
C303 Nd1 C204 C205 -128.47(12) . . . . ?
C103 Nd1 C204 C205 21.34(13) . . . . ?
C301 Nd1 C204 C205 176.09(12) . . . . ?
C101 Nd1 C204 C205 57.2(2) . . . . ?
C305 Nd1 C204 C205 -121.60(13) . . . . ?
C105 Nd1 C204 C205 -35.31(14) . . . . ?
C201 Nd1 C204 C205 88.42(13) . . . . ?
C304 Nd1 C204 C205 -113.82(13) . . . . ?
C104 Nd1 C204 C205 -8.48(13) . . . . ?
C202 Nd1 C204 C205 116.02(14) . . . . ?
C302 Nd1 C204 C205 -164.49(12) . . . . ?
C102 Nd1 C204 C205 44.48(14) . . . . ?
C303 Nd1 C204 C203 89.33(12) . . . . ?
C103 Nd1 C204 C203 -120.87(11) . . . . ?
C301 Nd1 C204 C203 33.88(12) . . . . ?
C205 Nd1 C204 C203 -142.21(18) . . . . ?
C101 Nd1 C204 C203 -84.99(18) . . . . ?
C305 Nd1 C204 C203 96.20(12) . . . . ?
C105 Nd1 C204 C203 -177.51(11) . . . . ?
C201 Nd1 C204 C203 -53.78(11) . . . . ?
C304 Nd1 C204 C203 103.97(11) . . . . ?
C104 Nd1 C204 C203 -150.69(11) . . . . ?
C202 Nd1 C204 C203 -26.18(10) . . . . ?
C302 Nd1 C204 C203 53.31(13) . . . . ?
C102 Nd1 C204 C203 -97.72(12) . . . . ?
C203 Nd1 C204 C210 -108.1(2) . . . . ?
C303 Nd1 C204 C210 -18.8(2) . . . . ?
C103 Nd1 C204 C210 131.0(2) . . . . ?
C301 Nd1 C204 C210 -74.2(2) . . . . ?
C205 Nd1 C204 C210 109.7(3) . . . . ?
C101 Nd1 C204 C210 166.92(18) . . . . ?
C305 Nd1 C204 C210 -11.9(2) . . . . ?
C105 Nd1 C204 C210 74.4(2) . . . . ?
C201 Nd1 C204 C210 -161.9(2) . . . . ?
C304 Nd1 C204 C210 -4.1(2) . . . . ?
C104 Nd1 C204 C210 101.2(2) . . . . ?
C202 Nd1 C204 C210 -134.3(2) . . . . ?
C302 Nd1 C204 C210 -54.8(2) . . . . ?
C102 Nd1 C204 C210 154.18(19) . . . . ?
C203 C204 C205 Nd1 45.05(19) . . . . ?
C210 C204 C205 Nd1 -136.99(16) . . . . ?
C203 Nd1 C205 C204 -21.78(11) . . . . ?
C303 Nd1 C205 C204 74.15(15) . . . . ?
C103 Nd1 C205 C204 -159.38(13) . . . . ?
C301 Nd1 C205 C204 -5.13(16) . . . . ?
C101 Nd1 C205 C204 -150.12(12) . . . . ?
C305 Nd1 C205 C204 54.34(13) . . . . ?
C105 Nd1 C205 C204 148.28(12) . . . . ?
C201 Nd1 C205 C204 -80.33(13) . . . . ?
C304 Nd1 C205 C204 72.86(13) . . . . ?
C104 Nd1 C205 C204 171.46(13) . . . . ?
C202 Nd1 C205 C204 -50.59(12) . . . . ?
C302 Nd1 C205 C204 27.8(2) . . . . ?
C102 Nd1 C205 C204 -144.86(12) . . . . ?
C201 C202 C206 C207 84.5(2) . . . . ?
C203 C202 C206 C207 -92.8(2) . . . . ?
Nd1 C202 C206 C207 177.87(15) . . . . ?
C201 C202 C206 C209 -157.33(19) . . . . ?
C203 C202 C206 C209 25.4(3) . . . . ?
Nd1 C202 C206 C209 -64.0(3) . . . . ?
C201 C202 C206 C208 -33.8(3) . . . . ?
C203 C202 C206 C208 148.92(18) . . . . ?
Nd1 C202 C206 C208 59.6(2) . . . . ?
C205 C204 C210 C211 156.24(19) . . . . ?
C203 C204 C210 C211 -25.6(3) . . . . ?
Nd1 C204 C210 C211 64.4(3) . . . . ?
C205 C204 C210 C213 32.0(3) . . . . ?
C203 C204 C210 C213 -149.86(18) . . . . ?
Nd1 C204 C210 C213 -59.9(3) . . . . ?
C205 C204 C210 C212 -86.2(2) . . . . ?
C203 C204 C210 C212 92.0(2) . . . . ?
Nd1 C204 C210 C212 -178.05(16) . . . . ?
C203 Nd1 C301 C302 161.13(13) . . . . ?
C303 Nd1 C301 C302 22.02(11) . . . . ?
C103 Nd1 C301 C302 -73.98(15) . . . . ?
C205 Nd1 C301 C302 147.57(11) . . . . ?
C101 Nd1 C301 C302 -56.95(12) . . . . ?
C305 Nd1 C301 C302 80.67(12) . . . . ?
C105 Nd1 C301 C302 3.50(16) . . . . ?
C201 Nd1 C301 C302 -147.40(12) . . . . ?
C304 Nd1 C301 C302 50.84(12) . . . . ?
C104 Nd1 C301 C302 -25.4(2) . . . . ?
C202 Nd1 C301 C302 -169.43(13) . . . . ?
C204 Nd1 C301 C302 145.10(12) . . . . ?
C102 Nd1 C301 C302 -73.92(13) . . . . ?
Nd1 C301 C302 C303 -45.95(19) . . . . ?
Nd1 C301 C302 C306 136.88(15) . . . . ?
C203 Nd1 C302 C301 -19.41(13) . . . . ?
C303 Nd1 C302 C301 -141.66(18) . . . . ?
C103 Nd1 C302 C301 129.60(12) . . . . ?
C205 Nd1 C302 C301 -59.19(18) . . . . ?
C101 Nd1 C302 C301 119.23(13) . . . . ?
C305 Nd1 C302 C301 -88.10(13) . . . . ?
C105 Nd1 C302 C301 -177.27(12) . . . . ?
C201 Nd1 C302 C301 36.95(14) . . . . ?
C304 Nd1 C302 C301 -115.78(14) . . . . ?
C104 Nd1 C302 C301 165.69(12) . . . . ?
C202 Nd1 C302 C301 10.59(13) . . . . ?
C204 Nd1 C302 C301 -43.49(14) . . . . ?
C102 Nd1 C302 C301 113.63(12) . . . . ?
C203 Nd1 C302 C303 122.26(11) . . . . ?
C103 Nd1 C302 C303 -88.74(12) . . . . ?
C301 Nd1 C302 C303 141.66(18) . . . . ?
C205 Nd1 C302 C303 82.47(17) . . . . ?
C101 Nd1 C302 C303 -99.11(12) . . . . ?
C305 Nd1 C302 C303 53.56(11) . . . . ?
C105 Nd1 C302 C303 -35.61(12) . . . . ?
C201 Nd1 C302 C303 178.61(11) . . . . ?
C304 Nd1 C302 C303 25.88(11) . . . . ?
C104 Nd1 C302 C303 -52.65(13) . . . . ?
C202 Nd1 C302 C303 152.25(11) . . . . ?
C204 Nd1 C302 C303 98.17(12) . . . . ?
C102 Nd1 C302 C303 -104.71(11) . . . . ?
C203 Nd1 C302 C306 -130.0(2) . . . . ?
C303 Nd1 C302 C306 107.8(2) . . . . ?
C103 Nd1 C302 C306 19.1(2) . . . . ?
C301 Nd1 C302 C306 -110.6(2) . . . . ?
C205 Nd1 C302 C306 -169.75(18) . . . . ?
C101 Nd1 C302 C306 8.7(2) . . . . ?
C305 Nd1 C302 C306 161.4(2) . . . . ?
C105 Nd1 C302 C306 72.2(2) . . . . ?
C201 Nd1 C302 C306 -73.6(2) . . . . ?
C304 Nd1 C302 C306 133.7(2) . . . . ?
C104 Nd1 C302 C306 55.1(2) . . . . ?
C202 Nd1 C302 C306 -100.0(2) . . . . ?
C204 Nd1 C302 C306 -154.04(19) . . . . ?
C102 Nd1 C302 C306 3.1(2) . . . . ?
C301 C302 C303 C304 -22.7(3) . . . . ?
C306 C302 C303 C304 154.54(19) . . . . ?
Nd1 C302 C303 C304 -68.9(2) . . . . ?
C301 C302 C303 Nd1 46.21(19) . . . . ?
C306 C302 C303 Nd1 -136.59(15) . . . . ?
C203 Nd1 C303 C302 -69.13(12) . . . . ?
C103 Nd1 C303 C302 110.56(11) . . . . ?
C301 Nd1 C303 C302 -21.14(11) . . . . ?
C205 Nd1 C303 C302 -136.63(11) . . . . ?
C101 Nd1 C303 C302 74.18(12) . . . . ?
C305 Nd1 C303 C302 -111.55(13) . . . . ?
C105 Nd1 C303 C302 144.55(12) . . . . ?
C201 Nd1 C303 C302 -2.20(17) . . . . ?
C304 Nd1 C303 C302 -134.14(18) . . . . ?
C104 Nd1 C303 C302 137.86(11) . . . . ?
C202 Nd1 C303 C302 -35.47(14) . . . . ?
C204 Nd1 C303 C302 -103.35(12) . . . . ?
C102 Nd1 C303 C302 82.45(12) . . . . ?
C203 Nd1 C303 C304 65.01(13) . . . . ?
C103 Nd1 C303 C304 -115.30(12) . . . . ?
C301 Nd1 C303 C304 113.00(13) . . . . ?
C205 Nd1 C303 C304 -2.49(16) . . . . ?
C101 Nd1 C303 C304 -151.68(12) . . . . ?
C305 Nd1 C303 C304 22.59(11) . . . . ?
C105 Nd1 C303 C304 -81.31(12) . . . . ?
C201 Nd1 C303 C304 131.94(13) . . . . ?
C104 Nd1 C303 C304 -88.00(12) . . . . ?
C202 Nd1 C303 C304 98.66(12) . . . . ?
C302 Nd1 C303 C304 134.14(18) . . . . ?
C204 Nd1 C303 C304 30.79(14) . . . . ?
C102 Nd1 C303 C304 -143.41(11) . . . . ?
C302 C303 C304 C305 18.9(3) . . . . ?
Nd1 C303 C304 C305 -50.12(19) . . . . ?
C302 C303 C304 C310 -159.40(19) . . . . ?
Nd1 C303 C304 C310 131.58(16) . . . . ?
C302 C303 C304 Nd1 69.0(2) . . . . ?
C203 Nd1 C304 C305 13.28(14) . . . . ?
C303 Nd1 C304 C305 138.85(19) . . . . ?
C103 Nd1 C304 C305 -136.59(12) . . . . ?
C301 Nd1 C304 C305 86.14(13) . . . . ?
C205 Nd1 C304 C305 -42.91(14) . . . . ?
C101 Nd1 C304 C305 167.93(13) . . . . ?
C105 Nd1 C304 C305 -129.21(14) . . . . ?
C201 Nd1 C304 C305 39.0(2) . . . . ?
C104 Nd1 C304 C305 -121.67(13) . . . . ?
C202 Nd1 C304 C305 34.07(15) . . . . ?
C302 Nd1 C304 C305 113.04(14) . . . . ?
C204 Nd1 C304 C305 -16.04(13) . . . . ?
C102 Nd1 C304 C305 -174.12(12) . . . . ?
C203 Nd1 C304 C303 -125.56(12) . . . . ?
C103 Nd1 C304 C303 84.57(13) . . . . ?
C301 Nd1 C304 C303 -52.70(12) . . . . ?
C205 Nd1 C304 C303 178.24(11) . . . . ?
C101 Nd1 C304 C303 29.09(13) . . . . ?
C305 Nd1 C304 C303 -138.85(19) . . . . ?
C105 Nd1 C304 C303 91.94(12) . . . . ?
C201 Nd1 C304 C303 -99.84(17) . . . . ?
C104 Nd1 C304 C303 99.48(12) . . . . ?
C202 Nd1 C304 C303 -104.78(12) . . . . ?
C302 Nd1 C304 C303 -25.81(11) . . . . ?
C204 Nd1 C304 C303 -154.89(12) . . . . ?
C102 Nd1 C304 C303 47.03(14) . . . . ?
C203 Nd1 C304 C310 124.11(18) . . . . ?
C303 Nd1 C304 C310 -110.3(2) . . . . ?
C103 Nd1 C304 C310 -25.8(2) . . . . ?
C301 Nd1 C304 C310 -163.0(2) . . . . ?
C205 Nd1 C304 C310 67.92(19) . . . . ?
C101 Nd1 C304 C310 -81.24(19) . . . . ?
C305 Nd1 C304 C310 110.8(2) . . . . ?
C105 Nd1 C304 C310 -18.39(18) . . . . ?
C201 Nd1 C304 C310 149.84(17) . . . . ?
C104 Nd1 C304 C310 -10.85(19) . . . . ?
C202 Nd1 C304 C310 144.89(17) . . . . ?
C302 Nd1 C304 C310 -136.1(2) . . . . ?
C204 Nd1 C304 C310 94.78(18) . . . . ?
C102 Nd1 C304 C310 -63.3(2) . . . . ?
C303 C304 C305 Nd1 49.28(19) . . . . ?
C310 C304 C305 Nd1 -132.40(16) . . . . ?
C203 Nd1 C305 C304 -166.86(13) . . . . ?
C303 Nd1 C305 C304 -23.67(11) . . . . ?
C103 Nd1 C305 C304 68.44(16) . . . . ?
C301 Nd1 C305 C304 -82.94(13) . . . . ?
C205 Nd1 C305 C304 139.92(13) . . . . ?
C101 Nd1 C305 C304 -15.94(16) . . . . ?
C105 Nd1 C305 C304 48.85(13) . . . . ?
C201 Nd1 C305 C304 -159.43(12) . . . . ?
C104 Nd1 C305 C304 67.08(14) . . . . ?
C202 Nd1 C305 C304 -152.73(12) . . . . ?
C302 Nd1 C305 C304 -52.97(12) . . . . ?
C204 Nd1 C305 C304 163.37(14) . . . . ?
C102 Nd1 C305 C304 11.4(2) . . . . ?
C301 C302 C306 C309 89.3(2) . . . . ?
C303 C302 C306 C309 -88.1(2) . . . . ?
Nd1 C302 C306 C309 -178.09(19) . . . . ?
C301 C302 C306 C307 -29.4(3) . . . . ?
C303 C302 C306 C307 153.20(18) . . . . ?
Nd1 C302 C306 C307 63.3(3) . . . . ?
C301 C302 C306 C308 -152.29(19) . . . . ?
C303 C302 C306 C308 30.3(2) . . . . ?
Nd1 C302 C306 C308 -59.7(3) . . . . ?
C305 C304 C310 C312 163.67(19) . . . . ?
C303 C304 C310 C312 -17.9(3) . . . . ?
Nd1 C304 C310 C312 71.8(2) . . . . ?
C305 C304 C310 C313 39.6(3) . . . . ?
C303 C304 C310 C313 -141.92(19) . . . . ?
Nd1 C304 C310 C313 -52.2(2) . . . . ?
C305 C304 C310 C311 -78.4(2) . . . . ?
C303 C304 C310 C311 100.1(2) . . . . ?
Nd1 C304 C310 C311 -170.22(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        30.03
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.097


#=============================================================================
#  end of cif data for "mr16" (compound 1-Nd)
#=============================================================================


####################################################################### 
# 
# 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_mr27
_database_code_depnum_ccdc_archive 'CCDC 1855357'
_audit_update_record             
;
2018-07-12 deposited with the CCDC.
2018-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H54 Eu O'
_chemical_formula_weight         582.69

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'
O O 0.0106 0.0060 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   9.8002(4)
_cell_length_b                   14.2312(6)
_cell_length_c                   23.3058(8)
_cell_angle_alpha                88.589(3)
_cell_angle_beta                 79.930(3)
_cell_angle_gamma                71.121(4)
_cell_volume                     3026.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    23880
_cell_measurement_theta_min      2.5300
_cell_measurement_theta_max      29.0560

_exptl_crystal_description       irregular
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1220
_exptl_absorpt_coefficient_mu    2.090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.94644
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1419
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            166896
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         30.03
_reflns_number_total             17449
_reflns_number_gt                13741
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_data_reduction        
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97

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

 For the pentadienyl ligands, the CH2 and CH hydrogens were refined freely
 (but with C-H distance restraints). Methyls were refined as idealised
 rigid groups allowed to rotate but not tip.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0154P)²+1.0624P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17449
_refine_ls_number_parameters     680
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0582
_refine_ls_wR_factor_gt          0.0532
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.503089(13) 0.165044(9) 0.147461(5) 0.01583(3) Uani 1 1 d . . .
O1 O 0.4419(2) 0.00451(13) 0.14531(8) 0.0253(4) Uani 1 1 d . . .
C1 C 0.7077(3) 0.0777(2) 0.04683(12) 0.0232(6) Uani 1 1 d D . .
H1A H 0.627(2) 0.0597(19) 0.0407(11) 0.027(8) Uiso 1 1 d D . .
H1B H 0.7947(19) 0.0259(15) 0.0458(11) 0.022(7) Uiso 1 1 d D . .
C2 C 0.7027(3) 0.17499(19) 0.04407(10) 0.0184(5) Uani 1 1 d . . .
C3 C 0.5750(3) 0.25904(19) 0.04516(11) 0.0175(5) Uani 1 1 d D . .
H3 H 0.592(3) 0.3183(14) 0.0430(10) 0.014(7) Uiso 1 1 d D . .
C4 C 0.4260(3) 0.26916(18) 0.04293(10) 0.0174(5) Uani 1 1 d . . .
C5 C 0.3647(3) 0.1942(2) 0.04719(12) 0.0233(6) Uani 1 1 d D . .
H5A H 0.2658(16) 0.2106(18) 0.0446(11) 0.019(7) Uiso 1 1 d D . .
H5B H 0.419(3) 0.1262(12) 0.0447(12) 0.035(9) Uiso 1 1 d D . .
C6 C 0.8496(3) 0.1978(2) 0.03906(11) 0.0221(6) Uani 1 1 d . . .
C7 C 0.8321(3) 0.2959(2) 0.07035(14) 0.0318(7) Uani 1 1 d . . .
H7A H 0.7819 0.2966 0.1107 0.048 Uiso 1 1 calc R . .
H7B H 0.7743 0.3517 0.0501 0.048 Uiso 1 1 calc R . .
H7C H 0.9290 0.3019 0.0703 0.048 Uiso 1 1 calc R . .
C8 C 0.9664(3) 0.1165(2) 0.06437(13) 0.0288(6) Uani 1 1 d . . .
H8A H 1.0541 0.1361 0.0624 0.043 Uiso 1 1 calc R . .
H8B H 0.9915 0.0541 0.0418 0.043 Uiso 1 1 calc R . .
H8C H 0.9283 0.1071 0.1051 0.043 Uiso 1 1 calc R . .
C9 C 0.9060(3) 0.2050(3) -0.02607(12) 0.0371(8) Uani 1 1 d . . .
H9A H 0.9983 0.2197 -0.0309 0.056 Uiso 1 1 calc R . .
H9B H 0.8333 0.2582 -0.0425 0.056 Uiso 1 1 calc R . .
H9C H 0.9223 0.1418 -0.0463 0.056 Uiso 1 1 calc R . .
C10 C 0.3272(3) 0.37680(19) 0.03511(11) 0.0202(5) Uani 1 1 d . . .
C11 C 0.1661(3) 0.3870(2) 0.03683(14) 0.0341(7) Uani 1 1 d . . .
H11A H 0.1585 0.3453 0.0055 0.051 Uiso 1 1 calc R . .
H11B H 0.1104 0.4565 0.0316 0.051 Uiso 1 1 calc R . .
H11C H 0.1264 0.3656 0.0745 0.051 Uiso 1 1 calc R . .
C12 C 0.3857(3) 0.4101(2) -0.02490(11) 0.0293(7) Uani 1 1 d . . .
H12A H 0.4853 0.4114 -0.0256 0.044 Uiso 1 1 calc R . .
H12B H 0.3220 0.4767 -0.0319 0.044 Uiso 1 1 calc R . .
H12C H 0.3869 0.3634 -0.0554 0.044 Uiso 1 1 calc R . .
C13 C 0.3305(3) 0.44913(19) 0.08264(11) 0.0255(6) Uani 1 1 d . . .
H13A H 0.2895 0.4303 0.1209 0.038 Uiso 1 1 calc R . .
H13B H 0.2721 0.5169 0.0749 0.038 Uiso 1 1 calc R . .
H13C H 0.4319 0.4462 0.0824 0.038 Uiso 1 1 calc R . .
C14 C 0.6853(3) 0.2266(2) 0.21806(12) 0.0233(6) Uani 1 1 d D . .
H14A H 0.627(3) 0.2918(12) 0.2131(11) 0.028(8) Uiso 1 1 d D . .
H14B H 0.7855(17) 0.214(2) 0.2070(12) 0.036(9) Uiso 1 1 d D . .
C15 C 0.6284(3) 0.16144(19) 0.24972(11) 0.0198(5) Uani 1 1 d . . .
C16 C 0.4756(3) 0.17399(19) 0.26722(11) 0.0192(5) Uani 1 1 d D . .
H16 H 0.457(3) 0.1249(16) 0.2902(10) 0.023 Uiso 1 1 d D . .
C17 C 0.3493(3) 0.25470(19) 0.25941(11) 0.0195(5) Uani 1 1 d . . .
C18 C 0.3469(3) 0.3361(2) 0.22614(12) 0.0250(6) Uani 1 1 d D . .
H18A H 0.2562(19) 0.3838(16) 0.2233(11) 0.024(7) Uiso 1 1 d D . .
H18B H 0.431(2) 0.3543(17) 0.2142(10) 0.015(7) Uiso 1 1 d D . .
C19 C 0.7361(3) 0.05940(19) 0.26249(12) 0.0229(6) Uani 1 1 d . . .
C20 C 0.8933(3) 0.0610(2) 0.25761(17) 0.0476(9) Uani 1 1 d . . .
H20A H 0.8947 0.1129 0.2842 0.071 Uiso 1 1 calc R . .
H20B H 0.9297 0.0748 0.2175 0.071 Uiso 1 1 calc R . .
H20C H 0.9561 -0.0037 0.2681 0.071 Uiso 1 1 calc R . .
C21 C 0.7388(4) -0.0173(2) 0.21711(13) 0.0357(7) Uani 1 1 d . . .
H21A H 0.7727 0.0025 0.1781 0.054 Uiso 1 1 calc R . .
H21B H 0.6399 -0.0210 0.2193 0.054 Uiso 1 1 calc R . .
H21C H 0.8054 -0.0825 0.2249 0.054 Uiso 1 1 calc R . .
C22 C 0.6911(4) 0.0252(3) 0.32317(14) 0.0519(10) Uani 1 1 d . . .
H22A H 0.7678 -0.0350 0.3313 0.078 Uiso 1 1 calc R . .
H22B H 0.5991 0.0109 0.3251 0.078 Uiso 1 1 calc R . .
H22C H 0.6775 0.0777 0.3521 0.078 Uiso 1 1 calc R . .
C23 C 0.1959(3) 0.2506(2) 0.28927(11) 0.0229(6) Uani 1 1 d . . .
C24 C 0.2008(3) 0.1546(2) 0.32146(14) 0.0365(7) Uani 1 1 d . . .
H24A H 0.2471 0.0975 0.2941 0.055 Uiso 1 1 calc R . .
H24B H 0.1008 0.1565 0.3380 0.055 Uiso 1 1 calc R . .
H24C H 0.2575 0.1485 0.3529 0.055 Uiso 1 1 calc R . .
C25 C 0.1278(3) 0.3378(2) 0.33417(12) 0.0315(7) Uani 1 1 d . . .
H25A H 0.1932 0.3329 0.3623 0.047 Uiso 1 1 calc R . .
H25B H 0.0329 0.3355 0.3548 0.047 Uiso 1 1 calc R . .
H25C H 0.1140 0.4007 0.3141 0.047 Uiso 1 1 calc R . .
C26 C 0.0943(3) 0.2616(2) 0.24432(12) 0.0288(6) Uani 1 1 d . . .
H26A H 0.0828 0.3250 0.2250 0.043 Uiso 1 1 calc R . .
H26B H -0.0017 0.2601 0.2641 0.043 Uiso 1 1 calc R . .
H26C H 0.1371 0.2068 0.2152 0.043 Uiso 1 1 calc R . .
C27 C 0.5317(4) -0.0945(2) 0.12447(18) 0.0530(10) Uani 1 1 d . . .
H27A H 0.5864 -0.1295 0.1549 0.064 Uiso 1 1 calc R . .
H27B H 0.6033 -0.0914 0.0894 0.064 Uiso 1 1 calc R . .
C28 C 0.4350(3) -0.1486(2) 0.10997(12) 0.0316(7) Uani 1 1 d . . .
H28A H 0.4334 -0.2027 0.1373 0.038 Uiso 1 1 calc R . .
H28B H 0.4686 -0.1775 0.0697 0.038 Uiso 1 1 calc R . .
C29 C 0.2845(3) -0.0704(2) 0.11587(14) 0.0351(7) Uani 1 1 d . . .
H29A H 0.2660 -0.0417 0.0777 0.042 Uiso 1 1 calc R . .
H29B H 0.2065 -0.0986 0.1321 0.042 Uiso 1 1 calc R . .
C30 C 0.2921(3) 0.0063(2) 0.15715(12) 0.0295(7) Uani 1 1 d . . .
H30A H 0.2253 0.0728 0.1502 0.035 Uiso 1 1 calc R . .
H30B H 0.2648 -0.0104 0.1981 0.035 Uiso 1 1 calc R . .
Eu1' Eu 0.526282(13) 0.653900(9) 0.349659(5) 0.01503(3) Uani 1 1 d . . .
O1' O 0.5461(2) 0.47171(13) 0.34921(8) 0.0226(4) Uani 1 1 d . . .
C1' C 0.3275(3) 0.6996(2) 0.45620(12) 0.0251(6) Uani 1 1 d D . .
H1A' H 0.378(3) 0.6322(12) 0.4605(13) 0.040(9) Uiso 1 1 d D . .
H1B' H 0.2248(16) 0.7162(18) 0.4609(11) 0.022(7) Uiso 1 1 d D . .
C2' C 0.3939(3) 0.77184(19) 0.45459(10) 0.0196(5) Uani 1 1 d . . .
C3' C 0.5471(3) 0.75573(19) 0.44743(11) 0.0188(5) Uani 1 1 d D . .
H3' H 0.572(3) 0.8122(15) 0.4463(11) 0.022(7) Uiso 1 1 d D . .
C4' C 0.6702(3) 0.66743(19) 0.44712(10) 0.0200(5) Uani 1 1 d . . .
C5' C 0.6666(3) 0.5719(2) 0.44817(12) 0.0261(6) Uani 1 1 d D . .
H5B' H 0.581(2) 0.554(2) 0.4568(12) 0.040(9) Uiso 1 1 d D . .
H5A' H 0.751(2) 0.5173(14) 0.4471(11) 0.024(7) Uiso 1 1 d D . .
C6' C 0.2944(3) 0.8825(2) 0.46083(11) 0.0245(6) Uani 1 1 d . . .
C7' C 0.3599(3) 0.9520(2) 0.42209(12) 0.0347(7) Uani 1 1 d . . .
H7'1 H 0.3809 0.9286 0.3813 0.052 Uiso 1 1 calc R . .
H7'2 H 0.4507 0.9522 0.4341 0.052 Uiso 1 1 calc R . .
H7'3 H 0.2896 1.0196 0.4262 0.052 Uiso 1 1 calc R . .
C8' C 0.1425(3) 0.8982(2) 0.44647(14) 0.0391(8) Uani 1 1 d . . .
H8'1 H 0.0883 0.9695 0.4475 0.059 Uiso 1 1 calc R . .
H8'2 H 0.0893 0.8653 0.4752 0.059 Uiso 1 1 calc R . .
H8'3 H 0.1526 0.8699 0.4075 0.059 Uiso 1 1 calc R . .
C9' C 0.2770(3) 0.9154(2) 0.52506(12) 0.0345(7) Uani 1 1 d . . .
H9'1 H 0.3737 0.9068 0.5346 0.052 Uiso 1 1 calc R . .
H9'2 H 0.2298 0.8747 0.5505 0.052 Uiso 1 1 calc R . .
H9'3 H 0.2164 0.9854 0.5309 0.052 Uiso 1 1 calc R . .
C10' C 0.8199(3) 0.6837(2) 0.44592(11) 0.0260(6) Uani 1 1 d . . .
C11' C 0.9507(4) 0.5913(3) 0.4244(2) 0.0769(14) Uani 1 1 d . . .
H11D H 1.0418 0.6071 0.4220 0.115 Uiso 1 1 calc R . .
H11E H 0.9432 0.5698 0.3858 0.115 Uiso 1 1 calc R . .
H11F H 0.9511 0.5379 0.4518 0.115 Uiso 1 1 calc R . .
C12' C 0.8263(4) 0.7100(4) 0.50787(14) 0.0712(14) Uani 1 1 d . . .
H12D H 0.9196 0.7209 0.5087 0.107 Uiso 1 1 calc R . .
H12E H 0.8182 0.6553 0.5332 0.107 Uiso 1 1 calc R . .
H12F H 0.7452 0.7706 0.5217 0.107 Uiso 1 1 calc R . .
C13' C 0.8419(4) 0.7661(3) 0.40642(15) 0.0491(10) Uani 1 1 d . . .
H13D H 0.7696 0.8298 0.4215 0.074 Uiso 1 1 calc R . .
H13E H 0.8297 0.7525 0.3670 0.074 Uiso 1 1 calc R . .
H13F H 0.9408 0.7692 0.4053 0.074 Uiso 1 1 calc R . .
C14' C 0.3538(3) 0.8195(2) 0.28228(11) 0.0200(5) Uani 1 1 d D . .
H14C H 0.423(2) 0.8511(17) 0.2827(11) 0.017(7) Uiso 1 1 d D . .
H14D H 0.2589(17) 0.8601(16) 0.2954(11) 0.021(7) Uiso 1 1 d D . .
C15' C 0.3848(3) 0.73162(18) 0.25254(10) 0.0147(5) Uani 1 1 d . . .
C16' C 0.5287(3) 0.66501(18) 0.23050(10) 0.0137(5) Uani 1 1 d D . .
H16' H 0.530(3) 0.6107(15) 0.2095(9) 0.011(6) Uiso 1 1 d D . .
C17' C 0.6689(3) 0.67200(18) 0.23335(10) 0.0141(5) Uani 1 1 d . . .
C18' C 0.6979(3) 0.7389(2) 0.26684(12) 0.0220(6) Uani 1 1 d D . .
H18C H 0.625(2) 0.7963(14) 0.2832(11) 0.029(8) Uiso 1 1 d D . .
H18D H 0.7936(17) 0.7364(19) 0.2655(11) 0.020(7) Uiso 1 1 d D . .
C19' C 0.2571(3) 0.69278(19) 0.24636(11) 0.0181(5) Uani 1 1 d . . .
C20' C 0.1081(3) 0.7747(2) 0.25876(14) 0.0347(7) Uani 1 1 d . . .
H20D H 0.0868 0.7973 0.2997 0.052 Uiso 1 1 calc R . .
H20E H 0.0319 0.7487 0.2508 0.052 Uiso 1 1 calc R . .
H20F H 0.1103 0.8307 0.2336 0.052 Uiso 1 1 calc R . .
C21' C 0.2565(3) 0.6107(2) 0.29024(12) 0.0294(7) Uani 1 1 d . . .
H21D H 0.3506 0.5570 0.2822 0.044 Uiso 1 1 calc R . .
H21E H 0.1772 0.5846 0.2867 0.044 Uiso 1 1 calc R . .
H21F H 0.2414 0.6382 0.3299 0.044 Uiso 1 1 calc R . .
C22' C 0.2741(3) 0.6500(2) 0.18471(12) 0.0293(7) Uani 1 1 d . . .
H22D H 0.2792 0.7011 0.1562 0.044 Uiso 1 1 calc R . .
H22E H 0.1897 0.6287 0.1820 0.044 Uiso 1 1 calc R . .
H22F H 0.3642 0.5929 0.1766 0.044 Uiso 1 1 calc R . .
C23' C 0.8043(3) 0.59467(19) 0.19586(10) 0.0184(5) Uani 1 1 d . . .
C24' C 0.7714(3) 0.50725(19) 0.17042(12) 0.0252(6) Uani 1 1 d . . .
H24D H 0.7011 0.5324 0.1440 0.038 Uiso 1 1 calc R . .
H24E H 0.7299 0.4728 0.2022 0.038 Uiso 1 1 calc R . .
H24F H 0.8624 0.4609 0.1489 0.038 Uiso 1 1 calc R . .
C25' C 0.8610(3) 0.6510(2) 0.14487(12) 0.0283(6) Uani 1 1 d . . .
H25D H 0.8915 0.7031 0.1602 0.042 Uiso 1 1 calc R . .
H25E H 0.7828 0.6813 0.1225 0.042 Uiso 1 1 calc R . .
H25F H 0.9448 0.6046 0.1195 0.042 Uiso 1 1 calc R . .
C26' C 0.9269(3) 0.5497(2) 0.23129(12) 0.0260(6) Uani 1 1 d . . .
H26D H 1.0132 0.5056 0.2058 0.039 Uiso 1 1 calc R . .
H26E H 0.8931 0.5117 0.2630 0.039 Uiso 1 1 calc R . .
H26F H 0.9527 0.6032 0.2477 0.039 Uiso 1 1 calc R . .
C27' C 0.4478(3) 0.4251(2) 0.38305(14) 0.0338(7) Uani 1 1 d . . .
H27C H 0.3656 0.4290 0.3627 0.041 Uiso 1 1 calc R . .
H27D H 0.4070 0.4591 0.4218 0.041 Uiso 1 1 calc R . .
C28' C 0.5360(3) 0.3184(2) 0.38963(12) 0.0280(6) Uani 1 1 d . . .
H28C H 0.5234 0.2746 0.3600 0.034 Uiso 1 1 calc R . .
H28D H 0.5076 0.2955 0.4290 0.034 Uiso 1 1 calc R . .
C29' C 0.6934(3) 0.3202(2) 0.38018(12) 0.0297(7) Uani 1 1 d . . .
H29C H 0.7186 0.3383 0.4168 0.036 Uiso 1 1 calc R . .
H29D H 0.7641 0.2551 0.3648 0.036 Uiso 1 1 calc R . .
C30' C 0.6907(3) 0.3994(2) 0.33580(11) 0.0250(6) Uani 1 1 d . . .
H30C H 0.7664 0.4303 0.3389 0.030 Uiso 1 1 calc R . .
H30D H 0.7089 0.3708 0.2958 0.030 Uiso 1 1 calc R . .


_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 O1 2.5462(17) . ?
Eu1 C16 2.759(3) . ?
Eu1 C3 2.799(2) . ?
Eu1 C1 2.820(3) . ?
Eu1 C15 2.858(2) . ?
Eu1 C2 2.858(2) . ?
Eu1 C5 2.858(3) . ?
Eu1 C17 2.872(2) . ?
Eu1 C4 2.906(2) . ?
Eu1 C18 2.909(3) . ?
Eu1 C14 2.962(3) . ?
O1 C30 1.438(3) . ?
O1 C27 1.441(3) . ?
C1 C2 1.370(4) . ?
C2 C3 1.421(3) . ?
C2 C6 1.560(3) . ?
C3 C4 1.430(3) . ?
C4 C5 1.377(3) . ?
C4 C10 1.551(3) . ?
C6 C8 1.530(4) . ?
C6 C9 1.535(4) . ?
C6 C7 1.537(4) . ?
C10 C11 1.531(4) . ?
C10 C12 1.540(4) . ?
C10 C13 1.542(3) . ?
C14 C15 1.369(4) . ?
C15 C16 1.434(4) . ?
C15 C19 1.552(4) . ?
C16 C17 1.426(4) . ?
C17 C18 1.374(4) . ?
C17 C23 1.561(3) . ?
C19 C22 1.523(4) . ?
C19 C21 1.529(4) . ?
C19 C20 1.533(4) . ?
C23 C24 1.533(4) . ?
C23 C25 1.538(4) . ?
C23 C26 1.539(4) . ?
C27 C28 1.484(4) . ?
C28 C29 1.520(4) . ?
C29 C30 1.501(4) . ?
Eu1' O1' 2.5368(17) . ?
Eu1' C16' 2.774(2) . ?
Eu1' C3' 2.802(2) . ?
Eu1' C1' 2.820(3) . ?
Eu1' C18' 2.843(3) . ?
Eu1' C2' 2.857(2) . ?
Eu1' C17' 2.871(2) . ?
Eu1' C15' 2.872(2) . ?
Eu1' C5' 2.908(3) . ?
Eu1' C4' 2.916(2) . ?
Eu1' C14' 3.007(3) . ?
O1' C30' 1.443(3) . ?
O1' C27' 1.453(3) . ?
C1' C2' 1.380(4) . ?
C2' C3' 1.423(4) . ?
C2' C6' 1.556(4) . ?
C3' C4' 1.432(4) . ?
C4' C5' 1.370(4) . ?
C4' C10' 1.553(4) . ?
C6' C8' 1.527(4) . ?
C6' C7' 1.540(4) . ?
C6' C9' 1.543(3) . ?
C10' C12' 1.517(4) . ?
C10' C13' 1.520(4) . ?
C10' C11' 1.530(4) . ?
C14' C15' 1.363(3) . ?
C15' C16' 1.434(3) . ?
C15' C19' 1.552(3) . ?
C16' C17' 1.423(3) . ?
C17' C18' 1.373(3) . ?
C17' C23' 1.559(3) . ?
C19' C20' 1.530(4) . ?
C19' C21' 1.534(4) . ?
C19' C22' 1.535(3) . ?
C23' C26' 1.536(3) . ?
C23' C24' 1.538(3) . ?
C23' C25' 1.541(3) . ?
C27' C28' 1.504(4) . ?
C28' C29' 1.528(4) . ?
C29' C30' 1.508(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Eu1 C16 94.43(7) . . ?
O1 Eu1 C3 121.87(6) . . ?
C16 Eu1 C3 143.66(7) . . ?
O1 Eu1 C1 82.99(7) . . ?
C16 Eu1 C1 141.12(8) . . ?
C3 Eu1 C1 52.59(8) . . ?
O1 Eu1 C15 106.20(7) . . ?
C16 Eu1 C15 29.51(7) . . ?
C3 Eu1 C15 124.26(7) . . ?
C1 Eu1 C15 114.40(8) . . ?
O1 Eu1 C2 109.91(6) . . ?
C16 Eu1 C2 140.63(7) . . ?
C3 Eu1 C2 29.08(7) . . ?
C1 Eu1 C2 27.92(7) . . ?
C15 Eu1 C2 111.67(7) . . ?
O1 Eu1 C5 79.79(7) . . ?
C16 Eu1 C5 148.56(8) . . ?
C3 Eu1 C5 52.63(7) . . ?
C1 Eu1 C5 69.34(8) . . ?
C15 Eu1 C5 173.06(8) . . ?
C2 Eu1 C5 68.62(8) . . ?
O1 Eu1 C17 103.31(7) . . ?
C16 Eu1 C17 29.25(7) . . ?
C3 Eu1 C17 128.23(7) . . ?
C1 Eu1 C17 167.68(8) . . ?
C15 Eu1 C17 53.89(7) . . ?
C2 Eu1 C17 146.62(7) . . ?
C5 Eu1 C17 121.88(8) . . ?
O1 Eu1 C4 106.83(6) . . ?
C16 Eu1 C4 147.06(7) . . ?
C3 Eu1 C4 28.96(7) . . ?
C1 Eu1 C4 68.03(8) . . ?
C15 Eu1 C4 146.91(7) . . ?
C2 Eu1 C4 53.89(7) . . ?
C5 Eu1 C4 27.62(7) . . ?
C17 Eu1 C4 118.99(7) . . ?
O1 Eu1 C18 126.09(7) . . ?
C16 Eu1 C18 52.32(8) . . ?
C3 Eu1 C18 100.75(8) . . ?
C1 Eu1 C18 150.34(8) . . ?
C15 Eu1 C18 66.95(8) . . ?
C2 Eu1 C18 122.48(7) . . ?
C5 Eu1 C18 106.80(8) . . ?
C17 Eu1 C18 27.50(7) . . ?
C4 Eu1 C18 94.76(7) . . ?
O1 Eu1 C14 130.78(7) . . ?
C16 Eu1 C14 51.56(8) . . ?
C3 Eu1 C14 97.34(7) . . ?
C1 Eu1 C14 102.26(8) . . ?
C15 Eu1 C14 27.13(7) . . ?
C2 Eu1 C14 89.64(7) . . ?
C5 Eu1 C14 148.26(8) . . ?
C17 Eu1 C14 65.57(7) . . ?
C4 Eu1 C14 120.65(7) . . ?
C18 Eu1 C14 64.85(8) . . ?
C30 O1 C27 107.7(2) . . ?
C30 O1 Eu1 120.46(15) . . ?
C27 O1 Eu1 131.06(17) . . ?
C2 C1 Eu1 77.57(15) . . ?
C1 C2 C3 126.2(2) . . ?
C1 C2 C6 118.1(2) . . ?
C3 C2 C6 115.7(2) . . ?
C1 C2 Eu1 74.51(15) . . ?
C3 C2 Eu1 73.17(14) . . ?
C6 C2 Eu1 128.07(16) . . ?
C2 C3 C4 132.7(2) . . ?
C2 C3 Eu1 77.75(14) . . ?
C4 C3 Eu1 79.66(14) . . ?
C5 C4 C3 126.7(2) . . ?
C5 C4 C10 118.6(2) . . ?
C3 C4 C10 114.7(2) . . ?
C5 C4 Eu1 74.27(16) . . ?
C3 C4 Eu1 71.39(14) . . ?
C10 C4 Eu1 130.80(15) . . ?
C4 C5 Eu1 78.11(15) . . ?
C8 C6 C9 108.7(2) . . ?
C8 C6 C7 106.6(2) . . ?
C9 C6 C7 108.5(2) . . ?
C8 C6 C2 112.6(2) . . ?
C9 C6 C2 107.2(2) . . ?
C7 C6 C2 113.1(2) . . ?
C11 C10 C12 107.8(2) . . ?
C11 C10 C13 106.8(2) . . ?
C12 C10 C13 108.8(2) . . ?
C11 C10 C4 113.8(2) . . ?
C12 C10 C4 107.7(2) . . ?
C13 C10 C4 111.7(2) . . ?
C15 C14 Eu1 72.17(15) . . ?
C14 C15 C16 125.8(3) . . ?
C14 C15 C19 118.0(2) . . ?
C16 C15 C19 115.9(2) . . ?
C14 C15 Eu1 80.69(16) . . ?
C16 C15 Eu1 71.43(14) . . ?
C19 C15 Eu1 115.43(15) . . ?
C17 C16 C15 130.4(2) . . ?
C17 C16 Eu1 79.79(14) . . ?
C15 C16 Eu1 79.06(14) . . ?
C18 C17 C16 126.7(2) . . ?
C18 C17 C23 115.2(2) . . ?
C16 C17 C23 118.1(2) . . ?
C18 C17 Eu1 77.72(15) . . ?
C16 C17 Eu1 70.97(14) . . ?
C23 C17 Eu1 124.86(16) . . ?
C17 C18 Eu1 74.79(15) . . ?
C22 C19 C21 109.1(2) . . ?
C22 C19 C20 107.6(3) . . ?
C21 C19 C20 107.2(2) . . ?
C22 C19 C15 112.0(2) . . ?
C21 C19 C15 108.4(2) . . ?
C20 C19 C15 112.4(2) . . ?
C24 C23 C25 107.8(2) . . ?
C24 C23 C26 107.4(2) . . ?
C25 C23 C26 108.7(2) . . ?
C24 C23 C17 114.1(2) . . ?
C25 C23 C17 107.7(2) . . ?
C26 C23 C17 111.0(2) . . ?
O1 C27 C28 108.5(3) . . ?
C27 C28 C29 104.7(2) . . ?
C30 C29 C28 103.4(2) . . ?
O1 C30 C29 105.3(2) . . ?
O1' Eu1' C16' 92.47(6) . . ?
O1' Eu1' C3' 123.19(7) . . ?
C16' Eu1' C3' 143.56(7) . . ?
O1' Eu1' C1' 93.89(7) . . ?
C16' Eu1' C1' 140.23(8) . . ?
C3' Eu1' C1' 52.85(8) . . ?
O1' Eu1' C18' 124.35(7) . . ?
C16' Eu1' C18' 52.78(7) . . ?
C3' Eu1' C18' 96.01(7) . . ?
C1' Eu1' C18' 141.34(8) . . ?
O1' Eu1' C2' 118.93(6) . . ?
C16' Eu1' C2' 140.04(7) . . ?
C3' Eu1' C2' 29.10(7) . . ?
C1' Eu1' C2' 28.13(7) . . ?
C18' Eu1' C2' 114.09(7) . . ?
O1' Eu1' C17' 101.46(6) . . ?
C16' Eu1' C17' 29.13(6) . . ?
C3' Eu1' C17' 123.74(7) . . ?
C1' Eu1' C17' 160.96(8) . . ?
C18' Eu1' C17' 27.80(7) . . ?
C2' Eu1' C17' 139.55(7) . . ?
O1' Eu1' C15' 104.39(6) . . ?
C16' Eu1' C15' 29.35(6) . . ?
C3' Eu1' C15' 129.01(7) . . ?
C1' Eu1' C15' 111.66(8) . . ?
C18' Eu1' C15' 67.57(7) . . ?
C2' Eu1' C15' 112.98(7) . . ?
C17' Eu1' C15' 53.69(7) . . ?
O1' Eu1' C5' 74.52(7) . . ?
C16' Eu1' C5' 150.71(8) . . ?
C3' Eu1' C5' 51.83(8) . . ?
C1' Eu1' C5' 68.02(9) . . ?
C18' Eu1' C5' 113.45(8) . . ?
C2' Eu1' C5' 67.34(8) . . ?
C17' Eu1' C5' 126.89(8) . . ?
C15' Eu1' C5' 178.79(7) . . ?
O1' Eu1' C4' 101.63(7) . . ?
C16' Eu1' C4' 147.88(7) . . ?
C3' Eu1' C4' 28.92(7) . . ?
C1' Eu1' C4' 67.99(8) . . ?
C18' Eu1' C4' 96.04(7) . . ?
C2' Eu1' C4' 53.74(7) . . ?
C17' Eu1' C4' 118.88(7) . . ?
C15' Eu1' C4' 153.92(7) . . ?
C5' Eu1' C4' 27.21(7) . . ?
O1' Eu1' C14' 129.03(6) . . ?
C16' Eu1' C14' 50.80(7) . . ?
C3' Eu1' C14' 102.33(7) . . ?
C1' Eu1' C14' 96.74(8) . . ?
C18' Eu1' C14' 65.05(8) . . ?
C2' Eu1' C14' 89.26(7) . . ?
C17' Eu1' C14' 64.81(7) . . ?
C15' Eu1' C14' 26.69(7) . . ?
C5' Eu1' C14' 154.14(7) . . ?
C4' Eu1' C14' 128.53(7) . . ?
C30' O1' C27' 108.9(2) . . ?
C30' O1' Eu1' 117.65(14) . . ?
C27' O1' Eu1' 127.99(16) . . ?
C2' C1' Eu1' 77.45(15) . . ?
C1' C2' C3' 126.4(3) . . ?
C1' C2' C6' 118.1(2) . . ?
C3' C2' C6' 115.5(2) . . ?
C1' C2' Eu1' 74.42(15) . . ?
C3' C2' Eu1' 73.29(14) . . ?
C6' C2' Eu1' 127.80(16) . . ?
C2' C3' C4' 132.2(2) . . ?
C2' C3' Eu1' 77.61(14) . . ?
C4' C3' Eu1' 79.96(14) . . ?
C5' C4' C3' 126.0(3) . . ?
C5' C4' C10' 118.2(3) . . ?
C3' C4' C10' 115.7(2) . . ?
C5' C4' Eu1' 76.08(16) . . ?
C3' C4' Eu1' 71.12(14) . . ?
C10' C4' Eu1' 128.76(15) . . ?
C4' C5' Eu1' 76.71(16) . . ?
C8' C6' C7' 106.7(2) . . ?
C8' C6' C9' 108.7(2) . . ?
C7' C6' C9' 108.0(2) . . ?
C8' C6' C2' 113.1(2) . . ?
C7' C6' C2' 113.5(2) . . ?
C9' C6' C2' 106.6(2) . . ?
C12' C10' C13' 109.0(3) . . ?
C12' C10' C11' 108.5(3) . . ?
C13' C10' C11' 105.4(3) . . ?
C12' C10' C4' 107.2(2) . . ?
C13' C10' C4' 113.6(2) . . ?
C11' C10' C4' 112.9(2) . . ?
C15' C14' Eu1' 71.12(15) . . ?
C14' C15' C16' 125.7(2) . . ?
C14' C15' C19' 118.8(2) . . ?
C16' C15' C19' 115.2(2) . . ?
C14' C15' Eu1' 82.19(15) . . ?
C16' C15' Eu1' 71.52(13) . . ?
C19' C15' Eu1' 113.92(15) . . ?
C17' C16' C15' 130.4(2) . . ?
C17' C16' Eu1' 79.21(13) . . ?
C15' C16' Eu1' 79.12(13) . . ?
C18' C17' C16' 126.6(2) . . ?
C18' C17' C23' 116.3(2) . . ?
C16' C17' C23' 117.1(2) . . ?
C18' C17' Eu1' 74.97(14) . . ?
C16' C17' Eu1' 71.66(13) . . ?
C23' C17' Eu1' 128.36(15) . . ?
C17' C18' Eu1' 77.23(14) . . ?
C20' C19' C21' 108.6(2) . . ?
C20' C19' C22' 107.0(2) . . ?
C21' C19' C22' 108.9(2) . . ?
C20' C19' C15' 112.2(2) . . ?
C21' C19' C15' 108.2(2) . . ?
C22' C19' C15' 111.76(19) . . ?
C26' C23' C24' 106.9(2) . . ?
C26' C23' C25' 108.8(2) . . ?
C24' C23' C25' 108.3(2) . . ?
C26' C23' C17' 111.4(2) . . ?
C24' C23' C17' 114.52(19) . . ?
C25' C23' C17' 106.8(2) . . ?
O1' C27' C28' 107.1(2) . . ?
C27' C28' C29' 103.3(2) . . ?
C30' C29' C28' 102.3(2) . . ?
O1' C30' C29' 105.6(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C16 Eu1 O1 C30 80.98(19) . . . . ?
C3 Eu1 O1 C30 -100.89(19) . . . . ?
C1 Eu1 O1 C30 -138.02(19) . . . . ?
C15 Eu1 O1 C30 108.55(18) . . . . ?
C2 Eu1 O1 C30 -130.51(18) . . . . ?
C5 Eu1 O1 C30 -67.84(19) . . . . ?
C17 Eu1 O1 C30 52.74(19) . . . . ?
C4 Eu1 O1 C30 -73.55(19) . . . . ?
C18 Eu1 O1 C30 35.6(2) . . . . ?
C14 Eu1 O1 C30 121.81(18) . . . . ?
C16 Eu1 O1 C27 -110.7(3) . . . . ?
C3 Eu1 O1 C27 67.4(3) . . . . ?
C1 Eu1 O1 C27 30.3(3) . . . . ?
C15 Eu1 O1 C27 -83.2(3) . . . . ?
C2 Eu1 O1 C27 37.8(3) . . . . ?
C5 Eu1 O1 C27 100.5(3) . . . . ?
C17 Eu1 O1 C27 -139.0(3) . . . . ?
C4 Eu1 O1 C27 94.7(3) . . . . ?
C18 Eu1 O1 C27 -156.1(3) . . . . ?
C14 Eu1 O1 C27 -69.9(3) . . . . ?
O1 Eu1 C1 C2 164.78(17) . . . . ?
C16 Eu1 C1 C2 -106.86(18) . . . . ?
C3 Eu1 C1 C2 24.98(15) . . . . ?
C15 Eu1 C1 C2 -90.57(17) . . . . ?
C5 Eu1 C1 C2 83.09(17) . . . . ?
C17 Eu1 C1 C2 -73.6(4) . . . . ?
C4 Eu1 C1 C2 53.43(16) . . . . ?
C18 Eu1 C1 C2 -4.7(3) . . . . ?
C14 Eu1 C1 C2 -64.92(18) . . . . ?
Eu1 C1 C2 C3 -54.9(2) . . . . ?
Eu1 C1 C2 C6 125.3(2) . . . . ?
O1 Eu1 C2 C1 -16.08(18) . . . . ?
C16 Eu1 C2 C1 108.73(18) . . . . ?
C3 Eu1 C2 C1 -136.4(2) . . . . ?
C15 Eu1 C2 C1 101.51(17) . . . . ?
C5 Eu1 C2 C1 -85.95(17) . . . . ?
C17 Eu1 C2 C1 158.16(17) . . . . ?
C4 Eu1 C2 C1 -112.80(18) . . . . ?
C18 Eu1 C2 C1 177.23(16) . . . . ?
C14 Eu1 C2 C1 117.74(17) . . . . ?
O1 Eu1 C2 C3 120.27(14) . . . . ?
C16 Eu1 C2 C3 -114.92(16) . . . . ?
C1 Eu1 C2 C3 136.4(2) . . . . ?
C15 Eu1 C2 C3 -122.14(14) . . . . ?
C5 Eu1 C2 C3 50.40(14) . . . . ?
C17 Eu1 C2 C3 -65.5(2) . . . . ?
C4 Eu1 C2 C3 23.56(13) . . . . ?
C18 Eu1 C2 C3 -46.42(17) . . . . ?
C14 Eu1 C2 C3 -105.90(15) . . . . ?
O1 Eu1 C2 C6 -129.9(2) . . . . ?
C16 Eu1 C2 C6 -5.1(3) . . . . ?
C3 Eu1 C2 C6 109.9(3) . . . . ?
C1 Eu1 C2 C6 -113.8(3) . . . . ?
C15 Eu1 C2 C6 -12.3(2) . . . . ?
C5 Eu1 C2 C6 160.3(2) . . . . ?
C17 Eu1 C2 C6 44.4(3) . . . . ?
C4 Eu1 C2 C6 133.4(2) . . . . ?
C18 Eu1 C2 C6 63.4(2) . . . . ?
C14 Eu1 C2 C6 3.9(2) . . . . ?
C1 C2 C3 C4 -7.8(5) . . . . ?
C6 C2 C3 C4 172.1(2) . . . . ?
Eu1 C2 C3 C4 -63.2(3) . . . . ?
C1 C2 C3 Eu1 55.5(3) . . . . ?
C6 C2 C3 Eu1 -124.71(19) . . . . ?
O1 Eu1 C3 C2 -72.97(15) . . . . ?
C16 Eu1 C3 C2 103.88(17) . . . . ?
C1 Eu1 C3 C2 -24.01(13) . . . . ?
C15 Eu1 C3 C2 72.20(16) . . . . ?
C5 Eu1 C3 C2 -115.46(17) . . . . ?
C17 Eu1 C3 C2 140.41(13) . . . . ?
C4 Eu1 C3 C2 -138.2(2) . . . . ?
C18 Eu1 C3 C2 141.54(14) . . . . ?
C14 Eu1 C3 C2 75.85(15) . . . . ?
O1 Eu1 C3 C4 65.20(16) . . . . ?
C16 Eu1 C3 C4 -117.94(16) . . . . ?
C1 Eu1 C3 C4 114.17(16) . . . . ?
C15 Eu1 C3 C4 -149.62(13) . . . . ?
C2 Eu1 C3 C4 138.2(2) . . . . ?
C5 Eu1 C3 C4 22.72(14) . . . . ?
C17 Eu1 C3 C4 -81.41(16) . . . . ?
C18 Eu1 C3 C4 -80.29(15) . . . . ?
C14 Eu1 C3 C4 -145.98(14) . . . . ?
C2 C3 C4 C5 9.9(5) . . . . ?
Eu1 C3 C4 C5 -52.6(2) . . . . ?
C2 C3 C4 C10 -170.4(3) . . . . ?
Eu1 C3 C4 C10 127.16(18) . . . . ?
C2 C3 C4 Eu1 62.5(3) . . . . ?
O1 Eu1 C4 C5 12.20(17) . . . . ?
C16 Eu1 C4 C5 -115.77(18) . . . . ?
C3 Eu1 C4 C5 138.5(2) . . . . ?
C1 Eu1 C4 C5 87.15(17) . . . . ?
C15 Eu1 C4 C5 -171.50(16) . . . . ?
C2 Eu1 C4 C5 114.89(18) . . . . ?
C17 Eu1 C4 C5 -104.07(16) . . . . ?
C18 Eu1 C4 C5 -117.79(17) . . . . ?
C14 Eu1 C4 C5 178.71(15) . . . . ?
O1 Eu1 C4 C3 -126.35(14) . . . . ?
C16 Eu1 C4 C3 105.69(17) . . . . ?
C1 Eu1 C4 C3 -51.39(14) . . . . ?
C15 Eu1 C4 C3 50.0(2) . . . . ?
C2 Eu1 C4 C3 -23.65(13) . . . . ?
C5 Eu1 C4 C3 -138.5(2) . . . . ?
C17 Eu1 C4 C3 117.38(14) . . . . ?
C18 Eu1 C4 C3 103.66(15) . . . . ?
C14 Eu1 C4 C3 40.17(16) . . . . ?
O1 Eu1 C4 C10 126.6(2) . . . . ?
C16 Eu1 C4 C10 -1.3(3) . . . . ?
C3 Eu1 C4 C10 -107.0(3) . . . . ?
C1 Eu1 C4 C10 -158.4(2) . . . . ?
C15 Eu1 C4 C10 -57.1(3) . . . . ?
C2 Eu1 C4 C10 -130.7(2) . . . . ?
C5 Eu1 C4 C10 114.4(3) . . . . ?
C17 Eu1 C4 C10 10.4(2) . . . . ?
C18 Eu1 C4 C10 -3.3(2) . . . . ?
C14 Eu1 C4 C10 -66.8(2) . . . . ?
C3 C4 C5 Eu1 51.5(2) . . . . ?
C10 C4 C5 Eu1 -128.3(2) . . . . ?
O1 Eu1 C5 C4 -168.14(17) . . . . ?
C16 Eu1 C5 C4 110.15(18) . . . . ?
C3 Eu1 C5 C4 -23.79(14) . . . . ?
C1 Eu1 C5 C4 -81.85(16) . . . . ?
C2 Eu1 C5 C4 -51.90(15) . . . . ?
C17 Eu1 C5 C4 92.45(16) . . . . ?
C18 Eu1 C5 C4 67.06(17) . . . . ?
C14 Eu1 C5 C4 -2.1(3) . . . . ?
C1 C2 C6 C8 -25.5(3) . . . . ?
C3 C2 C6 C8 154.6(2) . . . . ?
Eu1 C2 C6 C8 66.4(3) . . . . ?
C1 C2 C6 C9 94.0(3) . . . . ?
C3 C2 C6 C9 -85.9(3) . . . . ?
Eu1 C2 C6 C9 -174.13(18) . . . . ?
C1 C2 C6 C7 -146.5(3) . . . . ?
C3 C2 C6 C7 33.6(3) . . . . ?
Eu1 C2 C6 C7 -54.6(3) . . . . ?
C5 C4 C10 C11 3.6(3) . . . . ?
C3 C4 C10 C11 -176.2(2) . . . . ?
Eu1 C4 C10 C11 -90.0(3) . . . . ?
C5 C4 C10 C12 -115.9(3) . . . . ?
C3 C4 C10 C12 64.3(3) . . . . ?
Eu1 C4 C10 C12 150.47(18) . . . . ?
C5 C4 C10 C13 124.6(2) . . . . ?
C3 C4 C10 C13 -55.1(3) . . . . ?
Eu1 C4 C10 C13 31.0(3) . . . . ?
O1 Eu1 C14 C15 -28.9(2) . . . . ?
C16 Eu1 C14 C15 27.44(15) . . . . ?
C3 Eu1 C14 C15 -173.38(16) . . . . ?
C1 Eu1 C14 C15 -120.18(16) . . . . ?
C2 Eu1 C14 C15 -145.27(17) . . . . ?
C5 Eu1 C14 C15 169.40(16) . . . . ?
C17 Eu1 C14 C15 57.80(16) . . . . ?
C4 Eu1 C14 C15 168.26(15) . . . . ?
C18 Eu1 C14 C15 88.14(17) . . . . ?
Eu1 C14 C15 C16 -58.9(2) . . . . ?
Eu1 C14 C15 C19 113.9(2) . . . . ?
O1 Eu1 C15 C14 157.61(16) . . . . ?
C16 Eu1 C15 C14 -132.9(2) . . . . ?
C3 Eu1 C15 C14 7.95(19) . . . . ?
C1 Eu1 C15 C14 68.06(18) . . . . ?
C2 Eu1 C15 C14 37.81(18) . . . . ?
C17 Eu1 C15 C14 -107.52(18) . . . . ?
C4 Eu1 C15 C14 -18.7(2) . . . . ?
C18 Eu1 C15 C14 -79.50(17) . . . . ?
O1 Eu1 C15 C16 -69.51(15) . . . . ?
C3 Eu1 C15 C16 140.82(14) . . . . ?
C1 Eu1 C15 C16 -159.06(14) . . . . ?
C2 Eu1 C15 C16 170.69(14) . . . . ?
C17 Eu1 C15 C16 25.36(14) . . . . ?
C4 Eu1 C15 C16 114.18(17) . . . . ?
C18 Eu1 C15 C16 53.37(15) . . . . ?
C14 Eu1 C15 C16 132.9(2) . . . . ?
O1 Eu1 C15 C19 40.95(19) . . . . ?
C16 Eu1 C15 C19 110.5(2) . . . . ?
C3 Eu1 C15 C19 -108.71(18) . . . . ?
C1 Eu1 C15 C19 -48.6(2) . . . . ?
C2 Eu1 C15 C19 -78.85(18) . . . . ?
C17 Eu1 C15 C19 135.8(2) . . . . ?
C4 Eu1 C15 C19 -135.35(17) . . . . ?
C18 Eu1 C15 C19 163.8(2) . . . . ?
C14 Eu1 C15 C19 -116.7(3) . . . . ?
C14 C15 C16 C17 -3.2(4) . . . . ?
C19 C15 C16 C17 -176.2(2) . . . . ?
Eu1 C15 C16 C17 -66.3(3) . . . . ?
C14 C15 C16 Eu1 63.1(3) . . . . ?
C19 C15 C16 Eu1 -109.91(19) . . . . ?
O1 Eu1 C16 C17 -109.54(14) . . . . ?
C3 Eu1 C16 C17 73.14(19) . . . . ?
C1 Eu1 C16 C17 166.15(14) . . . . ?
C15 Eu1 C16 C17 134.9(2) . . . . ?
C2 Eu1 C16 C17 121.20(16) . . . . ?
C5 Eu1 C16 C17 -31.9(2) . . . . ?
C4 Eu1 C16 C17 21.3(2) . . . . ?
C18 Eu1 C16 C17 23.82(14) . . . . ?
C14 Eu1 C16 C17 109.66(17) . . . . ?
O1 Eu1 C16 C15 115.55(14) . . . . ?
C3 Eu1 C16 C15 -61.8(2) . . . . ?
C1 Eu1 C16 C15 31.2(2) . . . . ?
C2 Eu1 C16 C15 -13.7(2) . . . . ?
C5 Eu1 C16 C15 -166.82(15) . . . . ?
C17 Eu1 C16 C15 -134.9(2) . . . . ?
C4 Eu1 C16 C15 -113.64(17) . . . . ?
C18 Eu1 C16 C15 -111.09(17) . . . . ?
C14 Eu1 C16 C15 -25.26(14) . . . . ?
C15 C16 C17 C18 8.5(4) . . . . ?
Eu1 C16 C17 C18 -57.5(3) . . . . ?
C15 C16 C17 C23 -173.9(2) . . . . ?
Eu1 C16 C17 C23 120.1(2) . . . . ?
C15 C16 C17 Eu1 66.0(3) . . . . ?
O1 Eu1 C17 C18 -148.90(16) . . . . ?
C16 Eu1 C17 C18 136.2(2) . . . . ?
C3 Eu1 C17 C18 2.4(2) . . . . ?
C1 Eu1 C17 C18 91.4(4) . . . . ?
C15 Eu1 C17 C18 110.60(19) . . . . ?
C2 Eu1 C17 C18 36.7(2) . . . . ?
C5 Eu1 C17 C18 -62.77(19) . . . . ?
C4 Eu1 C17 C18 -30.79(19) . . . . ?
C14 Eu1 C17 C18 82.06(17) . . . . ?
O1 Eu1 C17 C16 74.92(15) . . . . ?
C3 Eu1 C17 C16 -133.78(14) . . . . ?
C1 Eu1 C17 C16 -44.8(4) . . . . ?
C15 Eu1 C17 C16 -25.58(14) . . . . ?
C2 Eu1 C17 C16 -99.52(18) . . . . ?
C5 Eu1 C17 C16 161.06(14) . . . . ?
C4 Eu1 C17 C16 -166.96(14) . . . . ?
C18 Eu1 C17 C16 -136.2(2) . . . . ?
C14 Eu1 C17 C16 -54.11(15) . . . . ?
O1 Eu1 C17 C23 -36.6(2) . . . . ?
C16 Eu1 C17 C23 -111.5(3) . . . . ?
C3 Eu1 C17 C23 114.7(2) . . . . ?
C1 Eu1 C17 C23 -156.3(3) . . . . ?
C15 Eu1 C17 C23 -137.1(2) . . . . ?
C2 Eu1 C17 C23 148.95(18) . . . . ?
C5 Eu1 C17 C23 49.5(2) . . . . ?
C4 Eu1 C17 C23 81.5(2) . . . . ?
C18 Eu1 C17 C23 112.3(3) . . . . ?
C14 Eu1 C17 C23 -165.6(2) . . . . ?
C16 C17 C18 Eu1 54.7(2) . . . . ?
C23 C17 C18 Eu1 -123.0(2) . . . . ?
O1 Eu1 C18 C17 38.5(2) . . . . ?
C16 Eu1 C18 C17 -25.30(15) . . . . ?
C3 Eu1 C18 C17 -178.08(16) . . . . ?
C1 Eu1 C18 C17 -154.47(17) . . . . ?
C15 Eu1 C18 C17 -55.27(16) . . . . ?
C2 Eu1 C18 C17 -157.09(15) . . . . ?
C5 Eu1 C18 C17 127.94(16) . . . . ?
C4 Eu1 C18 C17 153.30(17) . . . . ?
C14 Eu1 C18 C17 -84.96(17) . . . . ?
C14 C15 C19 C22 142.8(3) . . . . ?
C16 C15 C19 C22 -43.7(3) . . . . ?
Eu1 C15 C19 C22 -124.4(2) . . . . ?
C14 C15 C19 C21 -96.8(3) . . . . ?
C16 C15 C19 C21 76.7(3) . . . . ?
Eu1 C15 C19 C21 -4.0(3) . . . . ?
C14 C15 C19 C20 21.4(3) . . . . ?
C16 C15 C19 C20 -165.0(2) . . . . ?
Eu1 C15 C19 C20 114.3(2) . . . . ?
C18 C17 C23 C24 174.7(2) . . . . ?
C16 C17 C23 C24 -3.2(3) . . . . ?
Eu1 C17 C23 C24 82.3(3) . . . . ?
C18 C17 C23 C25 -65.7(3) . . . . ?
C16 C17 C23 C25 116.4(3) . . . . ?
Eu1 C17 C23 C25 -158.07(17) . . . . ?
C18 C17 C23 C26 53.1(3) . . . . ?
C16 C17 C23 C26 -124.7(2) . . . . ?
Eu1 C17 C23 C26 -39.2(3) . . . . ?
C30 O1 C27 C28 13.3(4) . . . . ?
Eu1 O1 C27 C28 -156.16(18) . . . . ?
O1 C27 C28 C29 7.5(4) . . . . ?
C27 C28 C29 C30 -24.2(3) . . . . ?
C27 O1 C30 C29 -28.9(3) . . . . ?
Eu1 O1 C30 C29 141.88(19) . . . . ?
C28 C29 C30 O1 32.7(3) . . . . ?
C16' Eu1' O1' C30' 85.74(16) . . . . ?
C3' Eu1' O1' C30' -86.29(17) . . . . ?
C1' Eu1' O1' C30' -133.54(17) . . . . ?
C18' Eu1' O1' C30' 40.48(18) . . . . ?
C2' Eu1' O1' C30' -120.04(16) . . . . ?
C17' Eu1' O1' C30' 57.79(17) . . . . ?
C15' Eu1' O1' C30' 112.92(16) . . . . ?
C5' Eu1' O1' C30' -67.62(17) . . . . ?
C4' Eu1' O1' C30' -65.22(17) . . . . ?
C14' Eu1' O1' C30' 124.54(16) . . . . ?
C16' Eu1' O1' C27' -123.4(2) . . . . ?
C3' Eu1' O1' C27' 64.6(2) . . . . ?
C1' Eu1' O1' C27' 17.3(2) . . . . ?
C18' Eu1' O1' C27' -168.6(2) . . . . ?
C2' Eu1' O1' C27' 30.8(2) . . . . ?
C17' Eu1' O1' C27' -151.3(2) . . . . ?
C15' Eu1' O1' C27' -96.2(2) . . . . ?
C5' Eu1' O1' C27' 83.3(2) . . . . ?
C4' Eu1' O1' C27' 85.7(2) . . . . ?
C14' Eu1' O1' C27' -84.6(2) . . . . ?
O1' Eu1' C1' C2' 154.32(17) . . . . ?
C16' Eu1' C1' C2' -107.09(18) . . . . ?
C3' Eu1' C1' C2' 24.77(15) . . . . ?
C18' Eu1' C1' C2' -17.8(2) . . . . ?
C17' Eu1' C1' C2' -61.8(3) . . . . ?
C15' Eu1' C1' C2' -98.52(17) . . . . ?
C5' Eu1' C1' C2' 82.74(17) . . . . ?
C4' Eu1' C1' C2' 53.35(16) . . . . ?
C14' Eu1' C1' C2' -75.61(17) . . . . ?
Eu1' C1' C2' C3' -54.8(2) . . . . ?
Eu1' C1' C2' C6' 124.9(2) . . . . ?
O1' Eu1' C2' C1' -29.60(19) . . . . ?
C16' Eu1' C2' C1' 107.82(18) . . . . ?
C3' Eu1' C2' C1' -136.6(3) . . . . ?
C18' Eu1' C2' C1' 167.95(17) . . . . ?
C17' Eu1' C2' C1' 153.68(16) . . . . ?
C15' Eu1' C2' C1' 93.28(18) . . . . ?
C5' Eu1' C2' C1' -85.46(18) . . . . ?
C4' Eu1' C2' C1' -112.72(19) . . . . ?
C14' Eu1' C2' C1' 105.84(18) . . . . ?
O1' Eu1' C2' C3' 107.03(15) . . . . ?
C16' Eu1' C2' C3' -115.55(16) . . . . ?
C1' Eu1' C2' C3' 136.6(3) . . . . ?
C18' Eu1' C2' C3' -55.42(17) . . . . ?
C17' Eu1' C2' C3' -69.69(18) . . . . ?
C15' Eu1' C2' C3' -130.09(15) . . . . ?
C5' Eu1' C2' C3' 51.17(15) . . . . ?
C4' Eu1' C2' C3' 23.91(14) . . . . ?
C14' Eu1' C2' C3' -117.53(15) . . . . ?
O1' Eu1' C2' C6' -143.3(2) . . . . ?
C16' Eu1' C2' C6' -5.9(3) . . . . ?
C3' Eu1' C2' C6' 109.6(3) . . . . ?
C1' Eu1' C2' C6' -113.7(3) . . . . ?
C18' Eu1' C2' C6' 54.2(2) . . . . ?
C17' Eu1' C2' C6' 40.0(3) . . . . ?
C15' Eu1' C2' C6' -20.4(2) . . . . ?
C5' Eu1' C2' C6' 160.8(2) . . . . ?
C4' Eu1' C2' C6' 133.6(2) . . . . ?
C14' Eu1' C2' C6' -7.9(2) . . . . ?
C1' C2' C3' C4' -8.6(4) . . . . ?
C6' C2' C3' C4' 171.6(2) . . . . ?
Eu1' C2' C3' C4' -63.9(3) . . . . ?
C1' C2' C3' Eu1' 55.3(2) . . . . ?
C6' C2' C3' Eu1' -124.45(19) . . . . ?
O1' Eu1' C3' C2' -90.77(16) . . . . ?
C16' Eu1' C3' C2' 102.71(17) . . . . ?
C1' Eu1' C3' C2' -23.96(15) . . . . ?
C18' Eu1' C3' C2' 130.91(15) . . . . ?
C17' Eu1' C3' C2' 132.98(14) . . . . ?
C15' Eu1' C3' C2' 65.02(17) . . . . ?
C5' Eu1' C3' C2' -113.87(18) . . . . ?
C4' Eu1' C3' C2' -137.5(2) . . . . ?
C14' Eu1' C3' C2' 65.18(15) . . . . ?
O1' Eu1' C3' C4' 46.71(16) . . . . ?
C16' Eu1' C3' C4' -119.81(16) . . . . ?
C1' Eu1' C3' C4' 113.52(17) . . . . ?
C18' Eu1' C3' C4' -91.61(15) . . . . ?
C2' Eu1' C3' C4' 137.5(2) . . . . ?
C17' Eu1' C3' C4' -89.54(16) . . . . ?
C15' Eu1' C3' C4' -157.50(13) . . . . ?
C5' Eu1' C3' C4' 23.61(14) . . . . ?
C14' Eu1' C3' C4' -157.34(14) . . . . ?
C2' C3' C4' C5' 7.2(4) . . . . ?
Eu1' C3' C4' C5' -55.7(2) . . . . ?
C2' C3' C4' C10' -172.3(2) . . . . ?
Eu1' C3' C4' C10' 124.72(19) . . . . ?
C2' C3' C4' Eu1' 63.0(3) . . . . ?
O1' Eu1' C4' C5' -5.06(18) . . . . ?
C16' Eu1' C4' C5' -119.30(19) . . . . ?
C3' Eu1' C4' C5' 136.5(2) . . . . ?
C1' Eu1' C4' C5' 84.46(18) . . . . ?
C18' Eu1' C4' C5' -132.01(17) . . . . ?
C2' Eu1' C4' C5' 112.43(19) . . . . ?
C17' Eu1' C4' C5' -115.25(17) . . . . ?
C15' Eu1' C4' C5' 179.04(17) . . . . ?
C14' Eu1' C4' C5' 165.24(16) . . . . ?
O1' Eu1' C4' C3' -141.55(14) . . . . ?
C16' Eu1' C4' C3' 104.22(18) . . . . ?
C1' Eu1' C4' C3' -52.03(15) . . . . ?
C18' Eu1' C4' C3' 91.51(15) . . . . ?
C2' Eu1' C4' C3' -24.05(14) . . . . ?
C17' Eu1' C4' C3' 108.27(15) . . . . ?
C15' Eu1' C4' C3' 42.6(2) . . . . ?
C5' Eu1' C4' C3' -136.5(2) . . . . ?
C14' Eu1' C4' C3' 28.76(18) . . . . ?
O1' Eu1' C4' C10' 110.2(2) . . . . ?
C16' Eu1' C4' C10' -4.1(3) . . . . ?
C3' Eu1' C4' C10' -108.3(3) . . . . ?
C1' Eu1' C4' C10' -160.3(2) . . . . ?
C18' Eu1' C4' C10' -16.8(2) . . . . ?
C2' Eu1' C4' C10' -132.3(2) . . . . ?
C17' Eu1' C4' C10' 0.0(2) . . . . ?
C15' Eu1' C4' C10' -65.7(3) . . . . ?
C5' Eu1' C4' C10' 115.2(3) . . . . ?
C14' Eu1' C4' C10' -79.5(2) . . . . ?
C3' C4' C5' Eu1' 53.7(2) . . . . ?
C10' C4' C5' Eu1' -126.8(2) . . . . ?
O1' Eu1' C5' C4' 174.86(18) . . . . ?
C16' Eu1' C5' C4' 108.58(19) . . . . ?
C3' Eu1' C5' C4' -25.06(15) . . . . ?
C1' Eu1' C5' C4' -84.32(17) . . . . ?
C18' Eu1' C5' C4' 53.65(18) . . . . ?
C2' Eu1' C5' C4' -53.87(16) . . . . ?
C17' Eu1' C5' C4' 82.00(18) . . . . ?
C14' Eu1' C5' C4' -27.2(3) . . . . ?
C1' C2' C6' C8' -20.6(3) . . . . ?
C3' C2' C6' C8' 159.2(2) . . . . ?
Eu1' C2' C6' C8' 71.1(3) . . . . ?
C1' C2' C6' C7' -142.4(3) . . . . ?
C3' C2' C6' C7' 37.4(3) . . . . ?
Eu1' C2' C6' C7' -50.7(3) . . . . ?
C1' C2' C6' C9' 98.9(3) . . . . ?
C3' C2' C6' C9' -81.4(3) . . . . ?
Eu1' C2' C6' C9' -169.48(18) . . . . ?
C5' C4' C10' C12' -98.9(3) . . . . ?
C3' C4' C10' C12' 80.7(3) . . . . ?
Eu1' C4' C10' C12' 166.4(2) . . . . ?
C5' C4' C10' C13' 140.6(3) . . . . ?
C3' C4' C10' C13' -39.8(3) . . . . ?
Eu1' C4' C10' C13' 45.9(3) . . . . ?
C5' C4' C10' C11' 20.6(4) . . . . ?
C3' C4' C10' C11' -159.8(3) . . . . ?
Eu1' C4' C10' C11' -74.1(3) . . . . ?
O1' Eu1' C14' C15' -25.76(18) . . . . ?
C16' Eu1' C14' C15' 28.12(13) . . . . ?
C3' Eu1' C14' C15' -179.72(14) . . . . ?
C1' Eu1' C14' C15' -126.35(15) . . . . ?
C18' Eu1' C14' C15' 89.33(15) . . . . ?
C2' Eu1' C14' C15' -153.52(15) . . . . ?
C17' Eu1' C14' C15' 58.58(14) . . . . ?
C5' Eu1' C14' C15' -178.01(17) . . . . ?
C4' Eu1' C14' C15' 166.50(13) . . . . ?
Eu1' C14' C15' C16' -60.5(2) . . . . ?
Eu1' C14' C15' C19' 113.1(2) . . . . ?
O1' Eu1' C15' C14' 159.61(14) . . . . ?
C16' Eu1' C15' C14' -131.8(2) . . . . ?
C3' Eu1' C15' C14' 0.36(18) . . . . ?
C1' Eu1' C15' C14' 59.39(16) . . . . ?
C18' Eu1' C15' C14' -78.77(15) . . . . ?
C2' Eu1' C15' C14' 28.97(17) . . . . ?
C17' Eu1' C15' C14' -106.61(16) . . . . ?
C4' Eu1' C15' C14' -24.5(2) . . . . ?
O1' Eu1' C15' C16' -68.57(14) . . . . ?
C3' Eu1' C15' C16' 132.18(14) . . . . ?
C1' Eu1' C15' C16' -168.78(13) . . . . ?
C18' Eu1' C15' C16' 53.05(14) . . . . ?
C2' Eu1' C15' C16' 160.79(13) . . . . ?
C17' Eu1' C15' C16' 25.21(13) . . . . ?
C4' Eu1' C15' C16' 107.29(18) . . . . ?
C14' Eu1' C15' C16' 131.8(2) . . . . ?
O1' Eu1' C15' C19' 41.51(17) . . . . ?
C16' Eu1' C15' C19' 110.1(2) . . . . ?
C3' Eu1' C15' C19' -117.74(16) . . . . ?
C1' Eu1' C15' C19' -58.71(17) . . . . ?
C18' Eu1' C15' C19' 163.13(18) . . . . ?
C2' Eu1' C15' C19' -89.13(16) . . . . ?
C17' Eu1' C15' C19' 135.29(18) . . . . ?
C4' Eu1' C15' C19' -142.64(17) . . . . ?
C14' Eu1' C15' C19' -118.1(2) . . . . ?
C14' C15' C16' C17' -0.1(4) . . . . ?
C19' C15' C16' C17' -173.9(2) . . . . ?
Eu1' C15' C16' C17' -65.5(2) . . . . ?
C14' C15' C16' Eu1' 65.4(2) . . . . ?
C19' C15' C16' Eu1' -108.37(18) . . . . ?
O1' Eu1' C16' C17' -109.33(14) . . . . ?
C3' Eu1' C16' C17' 59.40(19) . . . . ?
C1' Eu1' C16' C17' 151.57(14) . . . . ?
C18' Eu1' C16' C17' 23.24(13) . . . . ?
C2' Eu1' C16' C17' 107.02(16) . . . . ?
C15' Eu1' C16' C17' 135.2(2) . . . . ?
C5' Eu1' C16' C17' -47.3(2) . . . . ?
C4' Eu1' C16' C17' 7.3(2) . . . . ?
C14' Eu1' C16' C17' 109.58(16) . . . . ?
O1' Eu1' C16' C15' 115.51(13) . . . . ?
C3' Eu1' C16' C15' -75.76(18) . . . . ?
C1' Eu1' C16' C15' 16.4(2) . . . . ?
C18' Eu1' C16' C15' -111.92(16) . . . . ?
C2' Eu1' C16' C15' -28.14(19) . . . . ?
C17' Eu1' C16' C15' -135.2(2) . . . . ?
C5' Eu1' C16' C15' 177.53(15) . . . . ?
C4' Eu1' C16' C15' -127.87(15) . . . . ?
C14' Eu1' C16' C15' -25.58(13) . . . . ?
C15' C16' C17' C18' 11.4(4) . . . . ?
Eu1' C16' C17' C18' -54.1(3) . . . . ?
C15' C16' C17' C23' -170.1(2) . . . . ?
Eu1' C16' C17' C23' 124.39(19) . . . . ?
C15' C16' C17' Eu1' 65.5(2) . . . . ?
O1' Eu1' C17' C18' -148.22(16) . . . . ?
C16' Eu1' C17' C18' 137.6(2) . . . . ?
C3' Eu1' C17' C18' -4.41(19) . . . . ?
C1' Eu1' C17' C18' 68.7(3) . . . . ?
C2' Eu1' C17' C18' 28.9(2) . . . . ?
C15' Eu1' C17' C18' 112.24(18) . . . . ?
C5' Eu1' C17' C18' -69.08(18) . . . . ?
C4' Eu1' C17' C18' -37.94(18) . . . . ?
C14' Eu1' C17' C18' 83.84(16) . . . . ?
O1' Eu1' C17' C16' 74.14(14) . . . . ?
C3' Eu1' C17' C16' -142.05(14) . . . . ?
C1' Eu1' C17' C16' -68.9(3) . . . . ?
C18' Eu1' C17' C16' -137.6(2) . . . . ?
C2' Eu1' C17' C16' -108.79(16) . . . . ?
C15' Eu1' C17' C16' -25.40(13) . . . . ?
C5' Eu1' C17' C16' 153.28(14) . . . . ?
C4' Eu1' C17' C16' -175.58(13) . . . . ?
C14' Eu1' C17' C16' -53.80(14) . . . . ?
O1' Eu1' C17' C23' -36.3(2) . . . . ?
C16' Eu1' C17' C23' -110.5(2) . . . . ?
C3' Eu1' C17' C23' 107.48(19) . . . . ?
C1' Eu1' C17' C23' -179.4(2) . . . . ?
C18' Eu1' C17' C23' 111.9(3) . . . . ?
C2' Eu1' C17' C23' 140.75(18) . . . . ?
C15' Eu1' C17' C23' -135.9(2) . . . . ?
C5' Eu1' C17' C23' 42.8(2) . . . . ?
C4' Eu1' C17' C23' 74.0(2) . . . . ?
C14' Eu1' C17' C23' -164.3(2) . . . . ?
C16' C17' C18' Eu1' 52.8(2) . . . . ?
C23' C17' C18' Eu1' -125.7(2) . . . . ?
O1' Eu1' C18' C17' 38.69(18) . . . . ?
C16' Eu1' C18' C17' -24.33(14) . . . . ?
C3' Eu1' C18' C17' 176.31(16) . . . . ?
C1' Eu1' C18' C17' -150.88(15) . . . . ?
C2' Eu1' C18' C17' -159.95(15) . . . . ?
C15' Eu1' C18' C17' -53.80(15) . . . . ?
C5' Eu1' C18' C17' 125.48(15) . . . . ?
C4' Eu1' C18' C17' 147.22(16) . . . . ?
C14' Eu1' C18' C17' -82.86(16) . . . . ?
C14' C15' C19' C20' 17.7(3) . . . . ?
C16' C15' C19' C20' -168.1(2) . . . . ?
Eu1' C15' C19' C20' 112.0(2) . . . . ?
C14' C15' C19' C21' -102.1(3) . . . . ?
C16' C15' C19' C21' 72.1(3) . . . . ?
Eu1' C15' C19' C21' -7.8(2) . . . . ?
C14' C15' C19' C22' 138.0(2) . . . . ?
C16' C15' C19' C22' -47.8(3) . . . . ?
Eu1' C15' C19' C22' -127.80(19) . . . . ?
C18' C17' C23' C26' 45.1(3) . . . . ?
C16' C17' C23' C26' -133.5(2) . . . . ?
Eu1' C17' C23' C26' -46.2(3) . . . . ?
C18' C17' C23' C24' 166.5(2) . . . . ?
C16' C17' C23' C24' -12.1(3) . . . . ?
Eu1' C17' C23' C24' 75.2(3) . . . . ?
C18' C17' C23' C25' -73.6(3) . . . . ?
C16' C17' C23' C25' 107.8(2) . . . . ?
Eu1' C17' C23' C25' -164.87(16) . . . . ?
C30' O1' C27' C28' -1.2(3) . . . . ?
Eu1' O1' C27' C28' -154.08(17) . . . . ?
O1' C27' C28' C29' 22.2(3) . . . . ?
C27' C28' C29' C30' -33.9(3) . . . . ?
C27' O1' C30' C29' -20.9(3) . . . . ?
Eu1' O1' C30' C29' 135.20(17) . . . . ?
C28' C29' C30' O1' 33.9(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        30.03
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.114

####################################################################### 
# 
# 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_ra18ra
_database_code_depnum_ccdc_archive 'CCDC 1855356'
_audit_update_record             
;
2018-07-12 deposited with the CCDC.
2018-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H62 O2 Sm'
_chemical_formula_weight         653.19

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'
O O 0.0106 0.0060 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'

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

_cell_length_a                   9.4134(3)
_cell_length_b                   19.5281(6)
_cell_length_c                   10.0081(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.220(4)
_cell_angle_gamma                90.00
_cell_volume                     1677.81(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18364
_cell_measurement_theta_min      2.5100
_cell_measurement_theta_max      27.4800

_exptl_crystal_description       irregular
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             688
_exptl_absorpt_coefficient_mu    1.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79148
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 16.1419
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            89769
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.37
_diffrn_reflns_theta_max         30.03
_reflns_number_total             9685
_reflns_number_gt                8704
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
  
 The hydrogen atoms of the pentadienyl ligands were refined freely but with 
 C-H distance restraints for chemically equivalent atoms. 
  
 The compound is not a pure enantiomer and crystallizes only by chance in a 
 chiral (Sohncke) space group. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0241P)²+0.3501P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.025(8)
_chemical_absolute_configuration .
_refine_ls_number_reflns         9685
_refine_ls_number_parameters     386
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0581
_refine_ls_wR_factor_gt          0.0546
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.437886(12) 0.505518(10) 0.382303(12) 0.01170(3) Uani 1 1 d . . .
C1 C 0.1271(4) 0.55100(16) 0.1946(3) 0.0177(6) Uani 1 1 d D . .
H1A H 0.115(3) 0.5219(13) 0.264(2) 0.010(8) Uiso 1 1 d D . .
H1B H 0.070(3) 0.5418(16) 0.096(2) 0.016(9) Uiso 1 1 d D . .
C2 C 0.2024(3) 0.61227(15) 0.2405(3) 0.0154(6) Uani 1 1 d . . .
C3 C 0.2934(5) 0.6322(2) 0.3891(5) 0.0145(9) Uani 1 1 d D . .
H3 H 0.333(3) 0.6723(13) 0.401(3) 0.002(8) Uiso 1 1 d D . .
C4 C 0.3074(3) 0.60331(15) 0.5244(3) 0.0157(6) Uani 1 1 d . . .
C5 C 0.2576(4) 0.53988(16) 0.5461(3) 0.0182(6) Uani 1 1 d D . .
H5A H 0.191(3) 0.5102(18) 0.473(3) 0.019(7) Uiso 1 1 d D . .
H5B H 0.274(3) 0.5291(14) 0.641(2) 0.015(9) Uiso 1 1 d D . .
C6 C 0.1915(4) 0.66549(17) 0.1221(3) 0.0195(6) Uani 1 1 d . . .
C7 C 0.1040(4) 0.63911(18) -0.0350(3) 0.0261(7) Uani 1 1 d . . .
H7A H 0.1038 0.6745 -0.1044 0.039 Uiso 1 1 calc R . .
H7B H -0.0036 0.6280 -0.0519 0.039 Uiso 1 1 calc R . .
H7C H 0.1557 0.5979 -0.0491 0.039 Uiso 1 1 calc R . .
C8 C 0.1040(4) 0.72893(17) 0.1408(4) 0.0244(7) Uani 1 1 d . . .
H8A H 0.1002 0.7640 0.0693 0.037 Uiso 1 1 calc R . .
H8B H 0.1585 0.7472 0.2401 0.037 Uiso 1 1 calc R . .
H8C H -0.0023 0.7159 0.1250 0.037 Uiso 1 1 calc R . .
C9 C 0.3543(4) 0.68830(19) 0.1381(4) 0.0280(8) Uani 1 1 d . . .
H9A H 0.4146 0.6481 0.1337 0.042 Uiso 1 1 calc R . .
H9B H 0.4082 0.7115 0.2324 0.042 Uiso 1 1 calc R . .
H9C H 0.3438 0.7198 0.0584 0.042 Uiso 1 1 calc R . .
C10 C 0.3890(4) 0.65061(16) 0.6592(3) 0.0190(6) Uani 1 1 d . . .
C11 C 0.2784(4) 0.71091(17) 0.6448(4) 0.0250(7) Uani 1 1 d . . .
H11A H 0.1791 0.6934 0.6405 0.038 Uiso 1 1 calc R . .
H11B H 0.2602 0.7365 0.5550 0.038 Uiso 1 1 calc R . .
H11C H 0.3255 0.7412 0.7297 0.038 Uiso 1 1 calc R . .
C12 C 0.5453(4) 0.67833(18) 0.6679(4) 0.0253(7) Uani 1 1 d . . .
H12A H 0.5935 0.7069 0.7555 0.038 Uiso 1 1 calc R . .
H12B H 0.5275 0.7058 0.5805 0.038 Uiso 1 1 calc R . .
H12C H 0.6145 0.6400 0.6733 0.038 Uiso 1 1 calc R . .
C13 C 0.4201(4) 0.61535(17) 0.8056(4) 0.0250(7) Uani 1 1 d . . .
H13A H 0.4911 0.5766 0.8194 0.037 Uiso 1 1 calc R . .
H13B H 0.3217 0.5987 0.8050 0.037 Uiso 1 1 calc R . .
H13C H 0.4676 0.6482 0.8858 0.037 Uiso 1 1 calc R . .
C14 C 0.4277(4) 0.37165(16) 0.5153(3) 0.0178(6) Uani 1 1 d D . .
H14A H 0.411(4) 0.3634(19) 0.600(3) 0.028(11) Uiso 1 1 d D . .
H14B H 0.529(2) 0.3788(16) 0.525(3) 0.012(8) Uiso 1 1 d D . .
C15 C 0.3038(5) 0.3682(2) 0.3811(5) 0.0123(8) Uani 1 1 d . . .
C16 C 0.3068(3) 0.38173(15) 0.2418(3) 0.0146(6) Uani 1 1 d D . .
H16 H 0.214(3) 0.3779(16) 0.171(3) 0.003(7) Uiso 1 1 d D . .
C17 C 0.4352(3) 0.38663(14) 0.2014(3) 0.0129(5) Uani 1 1 d . . .
C18 C 0.5898(3) 0.39360(16) 0.2932(3) 0.0149(6) Uani 1 1 d D . .
H18A H 0.664(3) 0.3999(19) 0.256(4) 0.028(10) Uiso 1 1 d D . .
H18B H 0.623(4) 0.3844(19) 0.393(2) 0.031(10) Uiso 1 1 d D . .
C19 C 0.1440(3) 0.34427(15) 0.3758(3) 0.0155(6) Uani 1 1 d . . .
C20 C 0.1390(4) 0.34215(18) 0.5273(4) 0.0262(7) Uani 1 1 d . . .
H20A H 0.0353 0.3275 0.5167 0.039 Uiso 1 1 calc R . .
H20B H 0.1612 0.3879 0.5715 0.039 Uiso 1 1 calc R . .
H20C H 0.2172 0.3097 0.5903 0.039 Uiso 1 1 calc R . .
C21 C 0.1195(4) 0.27084(15) 0.3152(4) 0.0200(6) Uani 1 1 d . . .
H21A H 0.0213 0.2528 0.3126 0.030 Uiso 1 1 calc R . .
H21B H 0.2059 0.2419 0.3785 0.030 Uiso 1 1 calc R . .
H21C H 0.1156 0.2711 0.2159 0.030 Uiso 1 1 calc R . .
C22 C 0.0045(4) 0.38795(18) 0.2776(4) 0.0270(7) Uani 1 1 d . . .
H22A H 0.0057 0.3927 0.1806 0.041 Uiso 1 1 calc R . .
H22B H 0.0114 0.4333 0.3216 0.041 Uiso 1 1 calc R . .
H22C H -0.0924 0.3656 0.2680 0.041 Uiso 1 1 calc R . .
C23 C 0.3904(3) 0.38680(15) 0.0332(3) 0.0158(6) Uani 1 1 d . . .
C24 C 0.3009(4) 0.32041(16) -0.0335(3) 0.0224(7) Uani 1 1 d . . .
H24A H 0.2044 0.3190 -0.0184 0.034 Uiso 1 1 calc R . .
H24B H 0.3656 0.2808 0.0141 0.034 Uiso 1 1 calc R . .
H24C H 0.2756 0.3193 -0.1388 0.034 Uiso 1 1 calc R . .
C25 C 0.2878(4) 0.44912(16) -0.0382(3) 0.0201(6) Uani 1 1 d . . .
H25A H 0.3448 0.4912 0.0052 0.030 Uiso 1 1 calc R . .
H25B H 0.1923 0.4470 -0.0217 0.030 Uiso 1 1 calc R . .
H25C H 0.2610 0.4489 -0.1437 0.030 Uiso 1 1 calc R . .
C26 C 0.5307(4) 0.38930(18) -0.0073(4) 0.0228(7) Uani 1 1 d . . .
H26A H 0.4941 0.3889 -0.1142 0.034 Uiso 1 1 calc R . .
H26B H 0.5972 0.3493 0.0341 0.034 Uiso 1 1 calc R . .
H26C H 0.5904 0.4312 0.0322 0.034 Uiso 1 1 calc R . .
O1 O 0.70487(19) 0.5003(2) 0.62040(19) 0.0184(4) Uani 1 1 d . . .
C27 C 0.7068(4) 0.48401(16) 0.7609(3) 0.0224(7) Uani 1 1 d . . .
H27A H 0.5998 0.4746 0.7519 0.027 Uiso 1 1 calc R . .
H27B H 0.7502 0.5227 0.8297 0.027 Uiso 1 1 calc R . .
C28 C 0.8088(4) 0.4205(2) 0.8162(4) 0.0286(8) Uani 1 1 d . . .
H28A H 0.7459 0.3806 0.8204 0.034 Uiso 1 1 calc R . .
H28B H 0.8920 0.4285 0.9150 0.034 Uiso 1 1 calc R . .
C29 C 0.8783(4) 0.40878(17) 0.7033(3) 0.0219(7) Uani 1 1 d . . .
H29A H 0.9906 0.3975 0.7519 0.026 Uiso 1 1 calc R . .
H29B H 0.8231 0.3716 0.6342 0.026 Uiso 1 1 calc R . .
C30 C 0.8525(3) 0.47699(17) 0.6265(4) 0.0228(7) Uani 1 1 d . . .
H30A H 0.9366 0.5095 0.6822 0.027 Uiso 1 1 calc R . .
H30B H 0.8488 0.4718 0.5267 0.027 Uiso 1 1 calc R . .
O2 O 0.6503(2) 0.57186(11) 0.3293(2) 0.0179(4) Uani 1 1 d . . .
C31 C 0.7406(4) 0.62893(16) 0.4150(3) 0.0200(6) Uani 1 1 d . . .
H31A H 0.7921 0.6164 0.5199 0.024 Uiso 1 1 calc R . .
H31B H 0.6727 0.6691 0.4047 0.024 Uiso 1 1 calc R . .
C32 C 0.8610(3) 0.64497(17) 0.3552(4) 0.0228(7) Uani 1 1 d . . .
H32A H 0.9562 0.6170 0.4037 0.027 Uiso 1 1 calc R . .
H32B H 0.8895 0.6941 0.3666 0.027 Uiso 1 1 calc R . .
C33 C 0.7741(4) 0.62553(16) 0.1945(4) 0.0219(7) Uani 1 1 d . . .
H33A H 0.7005 0.6620 0.1388 0.026 Uiso 1 1 calc R . .
H33B H 0.8470 0.6161 0.1483 0.026 Uiso 1 1 calc R . .
C34 C 0.6888(4) 0.56133(15) 0.2043(3) 0.0181(6) Uani 1 1 d . . .
H34A H 0.5932 0.5549 0.1136 0.022 Uiso 1 1 calc R . .
H34B H 0.7562 0.5206 0.2194 0.022 Uiso 1 1 calc R . .


_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 O2 2.613(2) . ?
Sm1 O1 2.6629(17) . ?
Sm1 C16 2.814(3) . ?
Sm1 C3 2.838(5) . ?
Sm1 C5 2.881(3) . ?
Sm1 C1 2.893(3) . ?
Sm1 C4 2.934(3) . ?
Sm1 C17 2.938(3) . ?
Sm1 C18 2.943(3) . ?
Sm1 C2 2.948(3) . ?
Sm1 C14 2.953(3) . ?
Sm1 C15 2.962(4) . ?
C1 C2 1.370(4) . ?
C2 C3 1.432(5) . ?
C2 C6 1.548(4) . ?
C3 C4 1.423(5) . ?
C4 C5 1.373(4) . ?
C4 C10 1.553(4) . ?
C6 C7 1.534(4) . ?
C6 C9 1.540(4) . ?
C6 C8 1.541(4) . ?
C10 C13 1.535(4) . ?
C10 C12 1.536(4) . ?
C10 C11 1.539(4) . ?
C14 C15 1.373(5) . ?
C15 C16 1.430(5) . ?
C15 C19 1.555(5) . ?
C16 C17 1.427(4) . ?
C17 C18 1.372(4) . ?
C17 C23 1.558(4) . ?
C19 C22 1.535(4) . ?
C19 C20 1.537(4) . ?
C19 C21 1.537(4) . ?
C23 C26 1.533(4) . ?
C23 C25 1.536(4) . ?
C23 C24 1.541(4) . ?
O1 C27 1.435(3) . ?
O1 C30 1.440(4) . ?
C27 C28 1.526(4) . ?
C28 C29 1.537(4) . ?
C29 C30 1.507(4) . ?
O2 C31 1.450(4) . ?
O2 C34 1.453(3) . ?
C31 C32 1.516(4) . ?
C32 C33 1.524(4) . ?
C33 C34 1.513(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Sm1 O1 71.38(7) . . ?
O2 Sm1 C16 122.66(7) . . ?
O1 Sm1 C16 118.27(11) . . ?
O2 Sm1 C3 89.22(10) . . ?
O1 Sm1 C3 107.32(12) . . ?
C16 Sm1 C3 130.15(11) . . ?
O2 Sm1 C5 132.72(8) . . ?
O1 Sm1 C5 93.43(8) . . ?
C16 Sm1 C5 104.15(9) . . ?
C3 Sm1 C5 51.93(11) . . ?
O2 Sm1 C1 111.73(8) . . ?
O1 Sm1 C1 157.62(9) . . ?
C16 Sm1 C1 79.62(9) . . ?
C3 Sm1 C1 51.75(11) . . ?
C5 Sm1 C1 67.85(9) . . ?
O2 Sm1 C4 106.43(7) . . ?
O1 Sm1 C4 91.16(9) . . ?
C16 Sm1 C4 128.04(8) . . ?
C3 Sm1 C4 28.48(11) . . ?
C5 Sm1 C4 27.29(8) . . ?
C1 Sm1 C4 66.55(8) . . ?
O2 Sm1 C17 94.62(7) . . ?
O1 Sm1 C17 106.70(9) . . ?
C16 Sm1 C17 28.62(8) . . ?
C3 Sm1 C17 145.17(11) . . ?
C5 Sm1 C17 132.58(8) . . ?
C1 Sm1 C17 95.27(8) . . ?
C4 Sm1 C17 156.00(8) . . ?
O2 Sm1 C18 78.42(8) . . ?
O1 Sm1 C18 81.09(9) . . ?
C16 Sm1 C18 51.60(8) . . ?
C3 Sm1 C18 162.15(11) . . ?
C5 Sm1 C18 144.90(9) . . ?
C1 Sm1 C18 121.26(8) . . ?
C4 Sm1 C18 169.12(8) . . ?
C17 Sm1 C18 26.98(8) . . ?
O2 Sm1 C2 92.21(8) . . ?
O1 Sm1 C2 134.83(10) . . ?
C16 Sm1 C2 106.13(8) . . ?
C3 Sm1 C2 28.58(11) . . ?
C5 Sm1 C2 66.86(8) . . ?
C1 Sm1 C2 27.11(8) . . ?
C4 Sm1 C2 52.52(8) . . ?
C17 Sm1 C2 116.59(8) . . ?
C18 Sm1 C2 137.91(8) . . ?
O2 Sm1 C14 134.39(8) . . ?
O1 Sm1 C14 75.87(10) . . ?
C16 Sm1 C14 51.40(8) . . ?
C3 Sm1 C14 131.06(11) . . ?
C5 Sm1 C14 79.29(9) . . ?
C1 Sm1 C14 110.69(9) . . ?
C4 Sm1 C14 105.09(8) . . ?
C17 Sm1 C14 65.45(8) . . ?
C18 Sm1 C14 65.72(9) . . ?
C2 Sm1 C14 133.30(8) . . ?
O2 Sm1 C15 143.94(9) . . ?
O1 Sm1 C15 102.31(12) . . ?
C16 Sm1 C15 28.53(10) . . ?
C3 Sm1 C15 125.60(9) . . ?
C5 Sm1 C15 82.17(10) . . ?
C1 Sm1 C15 87.68(10) . . ?
C4 Sm1 C15 109.20(10) . . ?
C17 Sm1 C15 52.13(10) . . ?
C18 Sm1 C15 65.52(10) . . ?
C2 Sm1 C15 113.78(10) . . ?
C14 Sm1 C15 26.84(10) . . ?
C2 C1 Sm1 78.71(18) . . ?
C1 C2 C3 126.3(3) . . ?
C1 C2 C6 117.8(3) . . ?
C3 C2 C6 115.8(3) . . ?
C1 C2 Sm1 74.17(17) . . ?
C3 C2 Sm1 71.4(2) . . ?
C6 C2 Sm1 130.07(18) . . ?
C4 C3 C2 131.5(4) . . ?
C4 C3 Sm1 79.5(2) . . ?
C2 C3 Sm1 80.0(2) . . ?
C5 C4 C3 127.2(3) . . ?
C5 C4 C10 118.6(3) . . ?
C3 C4 C10 114.2(3) . . ?
C5 C4 Sm1 74.17(17) . . ?
C3 C4 Sm1 72.0(2) . . ?
C10 C4 Sm1 130.68(19) . . ?
C4 C5 Sm1 78.54(17) . . ?
C7 C6 C9 107.3(3) . . ?
C7 C6 C8 107.8(3) . . ?
C9 C6 C8 108.3(3) . . ?
C7 C6 C2 113.5(3) . . ?
C9 C6 C2 111.3(2) . . ?
C8 C6 C2 108.5(2) . . ?
C13 C10 C12 107.5(3) . . ?
C13 C10 C11 106.8(3) . . ?
C12 C10 C11 109.3(3) . . ?
C13 C10 C4 113.3(3) . . ?
C12 C10 C4 112.3(3) . . ?
C11 C10 C4 107.4(2) . . ?
C15 C14 Sm1 77.0(2) . . ?
C14 C15 C16 126.6(4) . . ?
C14 C15 C19 118.0(3) . . ?
C16 C15 C19 115.3(3) . . ?
C14 C15 Sm1 76.2(2) . . ?
C16 C15 Sm1 70.0(2) . . ?
C19 C15 Sm1 132.6(2) . . ?
C17 C16 C15 130.2(3) . . ?
C17 C16 Sm1 80.50(16) . . ?
C15 C16 Sm1 81.5(2) . . ?
C18 C17 C16 127.3(3) . . ?
C18 C17 C23 117.8(3) . . ?
C16 C17 C23 114.9(2) . . ?
C18 C17 Sm1 76.73(17) . . ?
C16 C17 Sm1 70.88(16) . . ?
C23 C17 Sm1 126.44(18) . . ?
C17 C18 Sm1 76.29(17) . . ?
C22 C19 C20 106.4(3) . . ?
C22 C19 C21 108.4(3) . . ?
C20 C19 C21 107.7(3) . . ?
C22 C19 C15 114.6(3) . . ?
C20 C19 C15 113.3(3) . . ?
C21 C19 C15 106.3(3) . . ?
C26 C23 C25 107.3(2) . . ?
C26 C23 C24 106.8(2) . . ?
C25 C23 C24 109.7(2) . . ?
C26 C23 C17 113.9(2) . . ?
C25 C23 C17 110.2(2) . . ?
C24 C23 C17 108.9(2) . . ?
C27 O1 C30 105.4(2) . . ?
C27 O1 Sm1 120.88(16) . . ?
C30 O1 Sm1 126.17(17) . . ?
O1 C27 C28 106.7(3) . . ?
C27 C28 C29 104.4(3) . . ?
C30 C29 C28 102.4(3) . . ?
O1 C30 C29 104.6(3) . . ?
C31 O2 C34 108.9(2) . . ?
C31 O2 Sm1 124.97(17) . . ?
C34 O2 Sm1 125.93(16) . . ?
O2 C31 C32 106.1(2) . . ?
C31 C32 C33 101.6(2) . . ?
C34 C33 C32 102.0(3) . . ?
O2 C34 C33 105.4(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Sm1 C1 C2 -46.58(19) . . . . ?
O1 Sm1 C1 C2 47.2(3) . . . . ?
C16 Sm1 C1 C2 -167.76(19) . . . . ?
C3 Sm1 C1 C2 23.97(19) . . . . ?
C5 Sm1 C1 C2 82.19(19) . . . . ?
C4 Sm1 C1 C2 52.57(18) . . . . ?
C17 Sm1 C1 C2 -143.69(18) . . . . ?
C18 Sm1 C1 C2 -135.97(17) . . . . ?
C14 Sm1 C1 C2 150.58(17) . . . . ?
C15 Sm1 C1 C2 164.7(2) . . . . ?
Sm1 C1 C2 C3 -51.7(3) . . . . ?
Sm1 C1 C2 C6 127.4(2) . . . . ?
O2 Sm1 C2 C1 137.53(18) . . . . ?
O1 Sm1 C2 C1 -156.81(16) . . . . ?
C16 Sm1 C2 C1 12.5(2) . . . . ?
C3 Sm1 C2 C1 -138.2(3) . . . . ?
C5 Sm1 C2 C1 -86.27(19) . . . . ?
C4 Sm1 C2 C1 -113.4(2) . . . . ?
C17 Sm1 C2 C1 41.2(2) . . . . ?
C18 Sm1 C2 C1 62.4(2) . . . . ?
C14 Sm1 C2 C1 -39.2(2) . . . . ?
C15 Sm1 C2 C1 -16.8(2) . . . . ?
O2 Sm1 C2 C3 -84.3(2) . . . . ?
O1 Sm1 C2 C3 -18.6(3) . . . . ?
C16 Sm1 C2 C3 150.7(2) . . . . ?
C5 Sm1 C2 C3 51.9(2) . . . . ?
C1 Sm1 C2 C3 138.2(3) . . . . ?
C4 Sm1 C2 C3 24.8(2) . . . . ?
C17 Sm1 C2 C3 179.4(2) . . . . ?
C18 Sm1 C2 C3 -159.4(2) . . . . ?
C14 Sm1 C2 C3 99.0(2) . . . . ?
C15 Sm1 C2 C3 121.4(2) . . . . ?
O2 Sm1 C2 C6 24.2(3) . . . . ?
O1 Sm1 C2 C6 89.9(3) . . . . ?
C16 Sm1 C2 C6 -100.8(3) . . . . ?
C3 Sm1 C2 C6 108.5(3) . . . . ?
C5 Sm1 C2 C6 160.4(3) . . . . ?
C1 Sm1 C2 C6 -113.3(3) . . . . ?
C4 Sm1 C2 C6 133.3(3) . . . . ?
C17 Sm1 C2 C6 -72.1(3) . . . . ?
C18 Sm1 C2 C6 -50.9(3) . . . . ?
C14 Sm1 C2 C6 -152.5(2) . . . . ?
C15 Sm1 C2 C6 -130.1(3) . . . . ?
C1 C2 C3 C4 -13.5(7) . . . . ?
C6 C2 C3 C4 167.4(4) . . . . ?
Sm1 C2 C3 C4 -66.3(4) . . . . ?
C1 C2 C3 Sm1 52.8(3) . . . . ?
C6 C2 C3 Sm1 -126.3(2) . . . . ?
O2 Sm1 C3 C4 -128.2(2) . . . . ?
O1 Sm1 C3 C4 -58.0(2) . . . . ?
C16 Sm1 C3 C4 97.8(2) . . . . ?
C5 Sm1 C3 C4 22.55(18) . . . . ?
C1 Sm1 C3 C4 113.0(3) . . . . ?
C17 Sm1 C3 C4 134.8(2) . . . . ?
C18 Sm1 C3 C4 -174.0(3) . . . . ?
C2 Sm1 C3 C4 135.8(4) . . . . ?
C14 Sm1 C3 C4 28.2(3) . . . . ?
C15 Sm1 C3 C4 61.9(2) . . . . ?
O2 Sm1 C3 C2 96.1(2) . . . . ?
O1 Sm1 C3 C2 166.27(19) . . . . ?
C16 Sm1 C3 C2 -37.9(3) . . . . ?
C5 Sm1 C3 C2 -113.2(2) . . . . ?
C1 Sm1 C3 C2 -22.77(18) . . . . ?
C4 Sm1 C3 C2 -135.8(4) . . . . ?
C17 Sm1 C3 C2 -0.9(3) . . . . ?
C18 Sm1 C3 C2 50.2(5) . . . . ?
C14 Sm1 C3 C2 -107.6(2) . . . . ?
C15 Sm1 C3 C2 -73.9(2) . . . . ?
C2 C3 C4 C5 13.8(7) . . . . ?
Sm1 C3 C4 C5 -52.7(3) . . . . ?
C2 C3 C4 C10 -166.3(4) . . . . ?
Sm1 C3 C4 C10 127.3(2) . . . . ?
C2 C3 C4 Sm1 66.5(4) . . . . ?
O2 Sm1 C4 C5 -166.15(17) . . . . ?
O1 Sm1 C4 C5 -95.24(19) . . . . ?
C16 Sm1 C4 C5 32.9(2) . . . . ?
C3 Sm1 C4 C5 138.8(3) . . . . ?
C1 Sm1 C4 C5 86.82(19) . . . . ?
C17 Sm1 C4 C5 43.5(3) . . . . ?
C18 Sm1 C4 C5 -50.9(5) . . . . ?
C2 Sm1 C4 C5 113.9(2) . . . . ?
C14 Sm1 C4 C5 -19.56(19) . . . . ?
C15 Sm1 C4 C5 8.2(2) . . . . ?
O2 Sm1 C4 C3 55.0(2) . . . . ?
O1 Sm1 C4 C3 125.9(2) . . . . ?
C16 Sm1 C4 C3 -105.9(2) . . . . ?
C5 Sm1 C4 C3 -138.8(3) . . . . ?
C1 Sm1 C4 C3 -52.0(2) . . . . ?
C17 Sm1 C4 C3 -95.3(3) . . . . ?
C18 Sm1 C4 C3 170.3(4) . . . . ?
C2 Sm1 C4 C3 -24.9(2) . . . . ?
C14 Sm1 C4 C3 -158.4(2) . . . . ?
C15 Sm1 C4 C3 -130.59(19) . . . . ?
O2 Sm1 C4 C10 -51.8(3) . . . . ?
O1 Sm1 C4 C10 19.1(3) . . . . ?
C16 Sm1 C4 C10 147.3(2) . . . . ?
C3 Sm1 C4 C10 -106.8(4) . . . . ?
C5 Sm1 C4 C10 114.4(3) . . . . ?
C1 Sm1 C4 C10 -158.8(3) . . . . ?
C17 Sm1 C4 C10 157.9(2) . . . . ?
C18 Sm1 C4 C10 63.4(5) . . . . ?
C2 Sm1 C4 C10 -131.7(3) . . . . ?
C14 Sm1 C4 C10 94.8(3) . . . . ?
C15 Sm1 C4 C10 122.6(3) . . . . ?
C3 C4 C5 Sm1 51.8(3) . . . . ?
C10 C4 C5 Sm1 -128.1(2) . . . . ?
O2 Sm1 C5 C4 18.2(2) . . . . ?
O1 Sm1 C5 C4 85.87(19) . . . . ?
C16 Sm1 C5 C4 -153.83(18) . . . . ?
C3 Sm1 C5 C4 -23.50(19) . . . . ?
C1 Sm1 C5 C4 -81.48(19) . . . . ?
C17 Sm1 C5 C4 -157.63(16) . . . . ?
C18 Sm1 C5 C4 165.24(16) . . . . ?
C2 Sm1 C5 C4 -52.07(18) . . . . ?
C14 Sm1 C5 C4 160.80(19) . . . . ?
C15 Sm1 C5 C4 -172.2(2) . . . . ?
C1 C2 C6 C7 -3.9(4) . . . . ?
C3 C2 C6 C7 175.3(3) . . . . ?
Sm1 C2 C6 C7 88.5(3) . . . . ?
C1 C2 C6 C9 -125.1(3) . . . . ?
C3 C2 C6 C9 54.1(4) . . . . ?
Sm1 C2 C6 C9 -32.7(4) . . . . ?
C1 C2 C6 C8 115.9(3) . . . . ?
C3 C2 C6 C8 -65.0(4) . . . . ?
Sm1 C2 C6 C8 -151.8(2) . . . . ?
C5 C4 C10 C13 6.7(4) . . . . ?
C3 C4 C10 C13 -173.2(3) . . . . ?
Sm1 C4 C10 C13 -86.7(3) . . . . ?
C5 C4 C10 C12 128.7(3) . . . . ?
C3 C4 C10 C12 -51.2(4) . . . . ?
Sm1 C4 C10 C12 35.4(4) . . . . ?
C5 C4 C10 C11 -111.0(3) . . . . ?
C3 C4 C10 C11 69.1(4) . . . . ?
Sm1 C4 C10 C11 155.6(2) . . . . ?
O2 Sm1 C14 C15 -124.8(2) . . . . ?
O1 Sm1 C14 C15 -169.8(2) . . . . ?
C16 Sm1 C14 C15 -24.2(2) . . . . ?
C3 Sm1 C14 C15 89.3(3) . . . . ?
C5 Sm1 C14 C15 93.8(2) . . . . ?
C1 Sm1 C14 C15 32.6(2) . . . . ?
C4 Sm1 C14 C15 102.8(2) . . . . ?
C17 Sm1 C14 C15 -53.7(2) . . . . ?
C18 Sm1 C14 C15 -83.4(2) . . . . ?
C2 Sm1 C14 C15 50.5(3) . . . . ?
Sm1 C14 C15 C16 51.6(4) . . . . ?
Sm1 C14 C15 C19 -131.2(3) . . . . ?
O2 Sm1 C15 C14 85.3(3) . . . . ?
O1 Sm1 C15 C14 10.1(2) . . . . ?
C16 Sm1 C15 C14 137.9(3) . . . . ?
C3 Sm1 C15 C14 -112.0(2) . . . . ?
C5 Sm1 C15 C14 -81.7(2) . . . . ?
C1 Sm1 C15 C14 -149.7(2) . . . . ?
C4 Sm1 C15 C14 -85.5(2) . . . . ?
C17 Sm1 C15 C14 111.8(2) . . . . ?
C18 Sm1 C15 C14 84.2(2) . . . . ?
C2 Sm1 C15 C14 -142.1(2) . . . . ?
O2 Sm1 C15 C16 -52.7(3) . . . . ?
O1 Sm1 C15 C16 -127.9(2) . . . . ?
C3 Sm1 C15 C16 110.1(2) . . . . ?
C5 Sm1 C15 C16 140.3(2) . . . . ?
C1 Sm1 C15 C16 72.4(2) . . . . ?
C4 Sm1 C15 C16 136.52(19) . . . . ?
C17 Sm1 C15 C16 -26.15(17) . . . . ?
C18 Sm1 C15 C16 -53.73(19) . . . . ?
C2 Sm1 C15 C16 79.9(2) . . . . ?
C14 Sm1 C15 C16 -137.9(3) . . . . ?
O2 Sm1 C15 C19 -159.1(3) . . . . ?
O1 Sm1 C15 C19 125.7(3) . . . . ?
C16 Sm1 C15 C19 -106.5(4) . . . . ?
C3 Sm1 C15 C19 3.6(3) . . . . ?
C5 Sm1 C15 C19 33.8(3) . . . . ?
C1 Sm1 C15 C19 -34.1(3) . . . . ?
C4 Sm1 C15 C19 30.0(4) . . . . ?
C17 Sm1 C15 C19 -132.6(4) . . . . ?
C18 Sm1 C15 C19 -160.2(4) . . . . ?
C2 Sm1 C15 C19 -26.6(4) . . . . ?
C14 Sm1 C15 C19 115.6(4) . . . . ?
C14 C15 C16 C17 15.7(6) . . . . ?
C19 C15 C16 C17 -161.6(3) . . . . ?
Sm1 C15 C16 C17 69.8(3) . . . . ?
C14 C15 C16 Sm1 -54.1(4) . . . . ?
C19 C15 C16 Sm1 128.6(3) . . . . ?
O2 Sm1 C16 C17 12.79(19) . . . . ?
O1 Sm1 C16 C17 -72.29(17) . . . . ?
C3 Sm1 C16 C17 134.11(18) . . . . ?
C5 Sm1 C16 C17 -174.15(16) . . . . ?
C1 Sm1 C16 C17 122.05(17) . . . . ?
C4 Sm1 C16 C17 170.97(15) . . . . ?
C18 Sm1 C16 C17 -22.88(15) . . . . ?
C2 Sm1 C16 C17 116.28(16) . . . . ?
C14 Sm1 C16 C17 -110.67(19) . . . . ?
C15 Sm1 C16 C17 -133.4(3) . . . . ?
O2 Sm1 C16 C15 146.2(2) . . . . ?
O1 Sm1 C16 C15 61.1(2) . . . . ?
C3 Sm1 C16 C15 -92.5(2) . . . . ?
C5 Sm1 C16 C15 -40.7(2) . . . . ?
C1 Sm1 C16 C15 -104.5(2) . . . . ?
C4 Sm1 C16 C15 -55.6(2) . . . . ?
C17 Sm1 C16 C15 133.4(3) . . . . ?
C18 Sm1 C16 C15 110.6(2) . . . . ?
C2 Sm1 C16 C15 -110.3(2) . . . . ?
C14 Sm1 C16 C15 22.8(2) . . . . ?
C15 C16 C17 C18 -14.9(5) . . . . ?
Sm1 C16 C17 C18 55.3(3) . . . . ?
C15 C16 C17 C23 167.6(3) . . . . ?
Sm1 C16 C17 C23 -122.2(2) . . . . ?
C15 C16 C17 Sm1 -70.2(3) . . . . ?
O2 Sm1 C17 C18 52.97(18) . . . . ?
O1 Sm1 C17 C18 -18.97(19) . . . . ?
C16 Sm1 C17 C18 -137.8(3) . . . . ?
C3 Sm1 C17 C18 148.3(2) . . . . ?
C5 Sm1 C17 C18 -130.10(18) . . . . ?
C1 Sm1 C17 C18 165.33(18) . . . . ?
C4 Sm1 C17 C18 -155.50(19) . . . . ?
C2 Sm1 C17 C18 147.77(17) . . . . ?
C14 Sm1 C17 C18 -84.31(18) . . . . ?
C15 Sm1 C17 C18 -111.8(2) . . . . ?
O2 Sm1 C17 C16 -169.22(16) . . . . ?
O1 Sm1 C17 C16 118.85(16) . . . . ?
C3 Sm1 C17 C16 -73.9(2) . . . . ?
C5 Sm1 C17 C16 7.7(2) . . . . ?
C1 Sm1 C17 C16 -56.85(17) . . . . ?
C4 Sm1 C17 C16 -17.7(3) . . . . ?
C18 Sm1 C17 C16 137.8(3) . . . . ?
C2 Sm1 C17 C16 -74.42(18) . . . . ?
C14 Sm1 C17 C16 53.50(16) . . . . ?
C15 Sm1 C17 C16 26.06(17) . . . . ?
O2 Sm1 C17 C23 -61.9(2) . . . . ?
O1 Sm1 C17 C23 -133.9(2) . . . . ?
C16 Sm1 C17 C23 107.3(3) . . . . ?
C3 Sm1 C17 C23 33.3(3) . . . . ?
C5 Sm1 C17 C23 115.0(2) . . . . ?
C1 Sm1 C17 C23 50.4(2) . . . . ?
C4 Sm1 C17 C23 89.6(3) . . . . ?
C18 Sm1 C17 C23 -114.9(3) . . . . ?
C2 Sm1 C17 C23 32.9(2) . . . . ?
C14 Sm1 C17 C23 160.8(2) . . . . ?
C15 Sm1 C17 C23 133.3(3) . . . . ?
C16 C17 C18 Sm1 -52.9(3) . . . . ?
C23 C17 C18 Sm1 124.4(2) . . . . ?
O2 Sm1 C18 C17 -125.69(18) . . . . ?
O1 Sm1 C18 C17 161.63(19) . . . . ?
C16 Sm1 C18 C17 24.24(16) . . . . ?
C3 Sm1 C18 C17 -78.6(4) . . . . ?
C5 Sm1 C18 C17 78.4(2) . . . . ?
C1 Sm1 C18 C17 -17.2(2) . . . . ?
C4 Sm1 C18 C17 116.7(4) . . . . ?
C2 Sm1 C18 C17 -45.4(2) . . . . ?
C14 Sm1 C18 C17 83.19(18) . . . . ?
C15 Sm1 C18 C17 53.67(18) . . . . ?
C14 C15 C19 C22 134.6(4) . . . . ?
C16 C15 C19 C22 -47.9(4) . . . . ?
Sm1 C15 C19 C22 37.6(4) . . . . ?
C14 C15 C19 C20 12.3(5) . . . . ?
C16 C15 C19 C20 -170.2(3) . . . . ?
Sm1 C15 C19 C20 -84.8(4) . . . . ?
C14 C15 C19 C21 -105.8(4) . . . . ?
C16 C15 C19 C21 71.7(4) . . . . ?
Sm1 C15 C19 C21 157.2(3) . . . . ?
C18 C17 C23 C26 4.6(4) . . . . ?
C16 C17 C23 C26 -177.8(3) . . . . ?
Sm1 C17 C23 C26 98.4(3) . . . . ?
C18 C17 C23 C25 -116.0(3) . . . . ?
C16 C17 C23 C25 61.7(3) . . . . ?
Sm1 C17 C23 C25 -22.2(3) . . . . ?
C18 C17 C23 C24 123.6(3) . . . . ?
C16 C17 C23 C24 -58.7(3) . . . . ?
Sm1 C17 C23 C24 -142.6(2) . . . . ?
O2 Sm1 O1 C27 161.2(3) . . . . ?
C16 Sm1 O1 C27 -81.1(3) . . . . ?
C3 Sm1 O1 C27 78.1(3) . . . . ?
C5 Sm1 O1 C27 27.0(3) . . . . ?
C1 Sm1 O1 C27 59.2(5) . . . . ?
C4 Sm1 O1 C27 54.2(3) . . . . ?
C17 Sm1 O1 C27 -109.5(3) . . . . ?
C18 Sm1 O1 C27 -118.1(3) . . . . ?
C2 Sm1 O1 C27 87.3(3) . . . . ?
C14 Sm1 O1 C27 -51.1(3) . . . . ?
C15 Sm1 O1 C27 -55.7(3) . . . . ?
O2 Sm1 O1 C30 -53.8(3) . . . . ?
C16 Sm1 O1 C30 64.0(3) . . . . ?
C3 Sm1 O1 C30 -136.9(3) . . . . ?
C5 Sm1 O1 C30 172.0(3) . . . . ?
C1 Sm1 O1 C30 -155.8(3) . . . . ?
C4 Sm1 O1 C30 -160.7(3) . . . . ?
C17 Sm1 O1 C30 35.5(3) . . . . ?
C18 Sm1 O1 C30 26.9(3) . . . . ?
C2 Sm1 O1 C30 -127.7(3) . . . . ?
C14 Sm1 O1 C30 94.0(3) . . . . ?
C15 Sm1 O1 C30 89.3(3) . . . . ?
C30 O1 C27 C28 -29.8(4) . . . . ?
Sm1 O1 C27 C28 121.6(3) . . . . ?
O1 C27 C28 C29 6.7(4) . . . . ?
C27 C28 C29 C30 17.5(3) . . . . ?
C27 O1 C30 C29 41.7(3) . . . . ?
Sm1 O1 C30 C29 -107.7(3) . . . . ?
C28 C29 C30 O1 -36.0(3) . . . . ?
O1 Sm1 O2 C31 -56.7(2) . . . . ?
C16 Sm1 O2 C31 -168.9(2) . . . . ?
C3 Sm1 O2 C31 51.9(2) . . . . ?
C5 Sm1 O2 C31 20.3(3) . . . . ?
C1 Sm1 O2 C31 99.6(2) . . . . ?
C4 Sm1 O2 C31 28.9(2) . . . . ?
C17 Sm1 O2 C31 -162.8(2) . . . . ?
C18 Sm1 O2 C31 -141.1(2) . . . . ?
C2 Sm1 O2 C31 80.3(2) . . . . ?
C14 Sm1 O2 C31 -103.1(2) . . . . ?
C15 Sm1 O2 C31 -142.1(2) . . . . ?
O1 Sm1 O2 C34 128.2(2) . . . . ?
C16 Sm1 O2 C34 16.0(2) . . . . ?
C3 Sm1 O2 C34 -123.2(2) . . . . ?
C5 Sm1 O2 C34 -154.8(2) . . . . ?
C1 Sm1 O2 C34 -75.4(2) . . . . ?
C4 Sm1 O2 C34 -146.2(2) . . . . ?
C17 Sm1 O2 C34 22.1(2) . . . . ?
C18 Sm1 O2 C34 43.8(2) . . . . ?
C2 Sm1 O2 C34 -94.8(2) . . . . ?
C14 Sm1 O2 C34 81.9(2) . . . . ?
C15 Sm1 O2 C34 42.8(3) . . . . ?
C34 O2 C31 C32 -10.9(3) . . . . ?
Sm1 O2 C31 C32 173.32(18) . . . . ?
O2 C31 C32 C33 31.5(3) . . . . ?
C31 C32 C33 C34 -39.4(3) . . . . ?
C31 O2 C34 C33 -14.6(3) . . . . ?
Sm1 O2 C34 C33 161.10(18) . . . . ?
C32 C33 C34 O2 33.9(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        30.03
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.596
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.098

####################################################################### 
# 
# 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_mr35
_database_code_depnum_ccdc_archive 'CCDC 1855353'
_audit_update_record             
;
2018-07-12 deposited with the CCDC.
2018-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H69 Ce'
_chemical_formula_weight         678.06

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'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   10.4528(2)
_cell_length_b                   10.5711(3)
_cell_length_c                   20.0614(7)
_cell_angle_alpha                78.275(3)
_cell_angle_beta                 87.254(3)
_cell_angle_gamma                61.080(4)
_cell_volume                     1896.53(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    18059
_cell_measurement_theta_min      2.6370
_cell_measurement_theta_max      28.2000

_exptl_crystal_description       irregular
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             722
_exptl_absorpt_coefficient_mu    1.222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95948
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1419
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            87657
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         30.03
_reflns_number_total             10946
_reflns_number_gt                9728
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_data_reduction        
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
  
 For the pentadienyl ligands, the CH2 and CH hydrogens were refined freely 
 (but with C-H distance restraints). Methyls were refined as idealised 
 rigid groups allowed to rotate but not tip. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0227P)²+1.1855P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10946
_refine_ls_number_parameters     439
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0642
_refine_ls_wR_factor_gt          0.0611
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.756592(11) 0.608408(12) 0.750278(6) 0.01303(3) Uani 1 1 d . . .
C101 C 0.8856(3) 0.3944(3) 0.66791(12) 0.0259(5) Uani 1 1 d D . .
H10B H 0.964(2) 0.395(3) 0.6931(11) 0.024(6) Uiso 1 1 d D . .
H10A H 0.897(3) 0.405(3) 0.6180(8) 0.038(8) Uiso 1 1 d D . .
C102 C 0.7840(2) 0.3573(2) 0.69727(11) 0.0202(4) Uani 1 1 d . . .
C103 C 0.7562(2) 0.3408(2) 0.76858(10) 0.0170(4) Uani 1 1 d D . .
H103 H 0.677(2) 0.324(2) 0.7796(11) 0.018(6) Uiso 1 1 d D . .
C104 C 0.8487(2) 0.3076(2) 0.82677(11) 0.0203(4) Uani 1 1 d . . .
C105 C 0.9683(3) 0.3288(3) 0.82623(12) 0.0268(5) Uani 1 1 d D . .
H10D H 1.020(3) 0.350(3) 0.7861(11) 0.050(9) Uiso 1 1 d D . .
H10C H 1.027(2) 0.300(3) 0.8699(9) 0.022(6) Uiso 1 1 d D . .
C106 C 0.6931(2) 0.3268(2) 0.64968(11) 0.0216(4) Uani 1 1 d . . .
C107 C 0.6489(3) 0.4344(3) 0.58016(12) 0.0322(5) Uani 1 1 d . . .
H10E H 0.5925 0.4109 0.5520 0.048 Uiso 1 1 calc R . .
H10F H 0.7371 0.4252 0.5573 0.048 Uiso 1 1 calc R . .
H10G H 0.5890 0.5358 0.5869 0.048 Uiso 1 1 calc R . .
C108 C 0.7966(3) 0.1695(3) 0.63775(15) 0.0376(6) Uani 1 1 d . . .
H10H H 0.8288 0.0996 0.6817 0.056 Uiso 1 1 calc R . .
H10I H 0.8820 0.1677 0.6146 0.056 Uiso 1 1 calc R . .
H10J H 0.7446 0.1417 0.6093 0.056 Uiso 1 1 calc R . .
C109 C 0.5555(3) 0.3284(3) 0.67894(13) 0.0307(5) Uani 1 1 d . . .
H10K H 0.4919 0.4239 0.6913 0.046 Uiso 1 1 calc R . .
H10L H 0.5825 0.2493 0.7196 0.046 Uiso 1 1 calc R . .
H10M H 0.5034 0.3130 0.6447 0.046 Uiso 1 1 calc R . .
C110 C 0.8133(2) 0.2381(2) 0.89575(11) 0.0216(4) Uani 1 1 d . . .
C111 C 0.6533(3) 0.2739(3) 0.90178(12) 0.0297(5) Uani 1 1 d . . .
H11A H 0.6246 0.2411 0.8656 0.045 Uiso 1 1 calc R . .
H11B H 0.5908 0.3807 0.8972 0.045 Uiso 1 1 calc R . .
H11C H 0.6419 0.2229 0.9464 0.045 Uiso 1 1 calc R . .
C112 C 0.8564(3) 0.2790(3) 0.95686(12) 0.0357(6) Uani 1 1 d . . .
H11D H 0.8243 0.2392 0.9987 0.053 Uiso 1 1 calc R . .
H11E H 0.8096 0.3867 0.9505 0.053 Uiso 1 1 calc R . .
H11F H 0.9630 0.2372 0.9605 0.053 Uiso 1 1 calc R . .
C113 C 0.9046(3) 0.0698(3) 0.90108(14) 0.0396(6) Uani 1 1 d . . .
H11G H 1.0088 0.0411 0.9004 0.059 Uiso 1 1 calc R . .
H11H H 0.8766 0.0427 0.8625 0.059 Uiso 1 1 calc R . .
H11I H 0.8863 0.0186 0.9438 0.059 Uiso 1 1 calc R . .
C201 C 0.4712(2) 0.6934(3) 0.69902(12) 0.0249(5) Uani 1 1 d D . .
H20A H 0.441(3) 0.673(3) 0.6580(9) 0.027(7) Uiso 1 1 d D . .
H20B H 0.499(3) 0.605(2) 0.7360(11) 0.037(8) Uiso 1 1 d D . .
C202 C 0.4552(2) 0.8285(2) 0.70200(11) 0.0213(4) Uani 1 1 d . . .
C203 C 0.4976(2) 0.8645(2) 0.75912(11) 0.0189(4) Uani 1 1 d D . .
H203 H 0.487(3) 0.959(2) 0.7523(12) 0.023(6) Uiso 1 1 d D . .
C204 C 0.5229(2) 0.7929(2) 0.83001(11) 0.0209(4) Uani 1 1 d . . .
C205 C 0.5608(2) 0.6479(3) 0.85508(12) 0.0243(5) Uani 1 1 d D . .
H20C H 0.558(3) 0.576(2) 0.8308(12) 0.029(7) Uiso 1 1 d D . .
H20D H 0.580(3) 0.603(3) 0.9052(8) 0.038(8) Uiso 1 1 d D . .
C206 C 0.3784(2) 0.9564(2) 0.63874(11) 0.0233(5) Uani 1 1 d . . .
C207 C 0.2139(3) 1.0188(3) 0.64922(14) 0.0377(6) Uani 1 1 d . . .
H20E H 0.1579 1.1006 0.6111 0.056 Uiso 1 1 calc R . .
H20F H 0.1914 1.0547 0.6919 0.056 Uiso 1 1 calc R . .
H20G H 0.1875 0.9409 0.6514 0.056 Uiso 1 1 calc R . .
C208 C 0.4127(3) 0.9012(3) 0.57158(12) 0.0335(6) Uani 1 1 d . . .
H20H H 0.3720 0.8353 0.5705 0.050 Uiso 1 1 calc R . .
H20I H 0.5191 0.8474 0.5682 0.050 Uiso 1 1 calc R . .
H20J H 0.3691 0.9857 0.5331 0.050 Uiso 1 1 calc R . .
C209 C 0.4140(3) 1.0830(3) 0.63212(14) 0.0341(6) Uani 1 1 d . . .
H20K H 0.3623 1.1577 0.5910 0.051 Uiso 1 1 calc R . .
H20L H 0.5198 1.0444 0.6288 0.051 Uiso 1 1 calc R . .
H20M H 0.3828 1.1277 0.6723 0.051 Uiso 1 1 calc R . .
C210 C 0.4991(2) 0.8909(2) 0.88245(11) 0.0223(4) Uani 1 1 d . . .
C211 C 0.5168(3) 1.0271(3) 0.85592(13) 0.0319(5) Uani 1 1 d . . .
H21A H 0.5011 1.0809 0.8926 0.048 Uiso 1 1 calc R . .
H21B H 0.4449 1.0913 0.8178 0.048 Uiso 1 1 calc R . .
H21C H 0.6158 0.9964 0.8403 0.048 Uiso 1 1 calc R . .
C212 C 0.3382(3) 0.9457(3) 0.90099(13) 0.0339(6) Uani 1 1 d . . .
H21D H 0.3243 0.8607 0.9207 0.051 Uiso 1 1 calc R . .
H21E H 0.2734 1.0021 0.8598 0.051 Uiso 1 1 calc R . .
H21F H 0.3148 1.0090 0.9342 0.051 Uiso 1 1 calc R . .
C213 C 0.5994(3) 0.8039(3) 0.94771(12) 0.0329(6) Uani 1 1 d . . .
H21G H 0.7018 0.7564 0.9356 0.049 Uiso 1 1 calc R . .
H21H H 0.5750 0.7283 0.9714 0.049 Uiso 1 1 calc R . .
H21I H 0.5854 0.8716 0.9777 0.049 Uiso 1 1 calc R . .
C301 C 0.7932(2) 0.8107(3) 0.64760(12) 0.0250(5) Uani 1 1 d D . .
H30A H 0.746(2) 0.860(3) 0.6005(8) 0.026(6) Uiso 1 1 d D . .
H30B H 0.727(2) 0.865(3) 0.6813(11) 0.029(7) Uiso 1 1 d D . .
C302 C 0.9358(2) 0.7003(2) 0.65809(11) 0.0207(4) Uani 1 1 d . . .
C303 C 1.0133(2) 0.6224(2) 0.72271(10) 0.0171(4) Uani 1 1 d D . .
H303 H 1.1065(18) 0.542(2) 0.7225(10) 0.009(5) Uiso 1 1 d D . .
C304 C 0.9886(2) 0.6638(2) 0.78795(11) 0.0211(4) Uani 1 1 d . . .
C305 C 0.8593(2) 0.7716(3) 0.80565(12) 0.0262(5) Uani 1 1 d D . .
H30C H 0.847(3) 0.793(3) 0.8525(8) 0.030(7) Uiso 1 1 d D . .
H30D H 0.771(2) 0.855(2) 0.7761(12) 0.036(7) Uiso 1 1 d D . .
C306 C 1.0244(2) 0.6597(3) 0.59394(11) 0.0238(5) Uani 1 1 d . . .
C307 C 0.9281(3) 0.6846(3) 0.53224(12) 0.0406(7) Uani 1 1 d . . .
H30E H 0.9898 0.6512 0.4943 0.061 Uiso 1 1 calc R . .
H30F H 0.8578 0.7900 0.5185 0.061 Uiso 1 1 calc R . .
H30G H 0.8752 0.6286 0.5443 0.061 Uiso 1 1 calc R . .
C308 C 1.1487(3) 0.5003(3) 0.60412(12) 0.0316(6) Uani 1 1 d . . .
H30H H 1.1971 0.4831 0.5613 0.047 Uiso 1 1 calc R . .
H30I H 1.1089 0.4325 0.6180 0.047 Uiso 1 1 calc R . .
H30J H 1.2199 0.4830 0.6396 0.047 Uiso 1 1 calc R . .
C309 C 1.0921(4) 0.7617(4) 0.57784(17) 0.0612(10) Uani 1 1 d . . .
H30K H 1.1561 0.7437 0.6168 0.092 Uiso 1 1 calc R . .
H30L H 1.0141 0.8648 0.5690 0.092 Uiso 1 1 calc R . .
H30M H 1.1494 0.7419 0.5374 0.092 Uiso 1 1 calc R . .
C310 C 1.1190(2) 0.5829(3) 0.84254(11) 0.0226(4) Uani 1 1 d . . .
C311 C 1.1787(3) 0.6913(3) 0.84139(15) 0.0387(6) Uani 1 1 d . . .
H31A H 1.2622 0.6465 0.8747 0.058 Uiso 1 1 calc R . .
H31B H 1.1016 0.7829 0.8530 0.058 Uiso 1 1 calc R . .
H31C H 1.2102 0.7133 0.7957 0.058 Uiso 1 1 calc R . .
C312 C 1.2450(2) 0.4387(3) 0.82876(13) 0.0331(6) Uani 1 1 d . . .
H31D H 1.3190 0.3925 0.8669 0.050 Uiso 1 1 calc R . .
H31E H 1.2892 0.4592 0.7866 0.050 Uiso 1 1 calc R . .
H31F H 1.2078 0.3717 0.8239 0.050 Uiso 1 1 calc R . .
C313 C 1.0684(3) 0.5512(3) 0.91420(12) 0.0328(6) Uani 1 1 d . . .
H31G H 1.0186 0.4930 0.9140 0.049 Uiso 1 1 calc R . .
H31H H 1.0007 0.6447 0.9275 0.049 Uiso 1 1 calc R . .
H31I H 1.1535 0.4957 0.9469 0.049 Uiso 1 1 calc R . .


_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
Ce1 C103 2.779(2) . ?
Ce1 C303 2.781(2) . ?
Ce1 C203 2.784(2) . ?
Ce1 C301 2.808(2) . ?
Ce1 C205 2.811(2) . ?
Ce1 C101 2.832(2) . ?
Ce1 C305 2.837(2) . ?
Ce1 C201 2.844(2) . ?
Ce1 C105 2.850(2) . ?
Ce1 C304 2.919(2) . ?
Ce1 C202 2.927(2) . ?
Ce1 C302 2.927(2) . ?
Ce1 C104 2.931(2) . ?
Ce1 C204 2.935(2) . ?
Ce1 C102 2.940(2) . ?
C101 C102 1.371(3) . ?
C102 C103 1.438(3) . ?
C102 C106 1.557(3) . ?
C103 C104 1.426(3) . ?
C104 C105 1.372(3) . ?
C104 C110 1.547(3) . ?
C106 C109 1.521(3) . ?
C106 C107 1.537(3) . ?
C106 C108 1.545(3) . ?
C110 C111 1.530(3) . ?
C110 C112 1.533(3) . ?
C110 C113 1.542(3) . ?
C201 C202 1.370(3) . ?
C202 C203 1.429(3) . ?
C202 C206 1.560(3) . ?
C203 C204 1.439(3) . ?
C204 C205 1.370(3) . ?
C204 C210 1.553(3) . ?
C206 C209 1.533(3) . ?
C206 C208 1.535(3) . ?
C206 C207 1.537(3) . ?
C210 C211 1.525(3) . ?
C210 C213 1.539(3) . ?
C210 C212 1.545(3) . ?
C301 C302 1.369(3) . ?
C302 C303 1.427(3) . ?
C302 C306 1.557(3) . ?
C303 C304 1.436(3) . ?
C304 C305 1.371(3) . ?
C304 C310 1.557(3) . ?
C306 C308 1.529(3) . ?
C306 C309 1.531(4) . ?
C306 C307 1.531(3) . ?
C310 C312 1.527(3) . ?
C310 C313 1.537(3) . ?
C310 C311 1.543(3) . ?

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
C103 Ce1 C303 120.52(6) . . ?
C103 Ce1 C203 119.68(6) . . ?
C303 Ce1 C203 119.81(6) . . ?
C103 Ce1 C301 140.04(6) . . ?
C303 Ce1 C301 52.95(6) . . ?
C203 Ce1 C301 80.41(7) . . ?
C103 Ce1 C205 81.29(6) . . ?
C303 Ce1 C205 138.51(6) . . ?
C203 Ce1 C205 53.08(6) . . ?
C301 Ce1 C205 131.98(7) . . ?
C103 Ce1 C101 52.87(6) . . ?
C303 Ce1 C101 80.38(6) . . ?
C203 Ce1 C101 140.75(7) . . ?
C301 Ce1 C101 89.11(7) . . ?
C205 Ce1 C101 133.46(7) . . ?
C103 Ce1 C305 144.76(7) . . ?
C303 Ce1 C305 52.61(6) . . ?
C203 Ce1 C305 77.98(7) . . ?
C301 Ce1 C305 68.53(7) . . ?
C205 Ce1 C305 88.58(7) . . ?
C101 Ce1 C305 132.64(7) . . ?
C103 Ce1 C201 77.00(6) . . ?
C303 Ce1 C201 145.71(7) . . ?
C203 Ce1 C201 52.51(6) . . ?
C301 Ce1 C201 94.08(7) . . ?
C205 Ce1 C201 68.55(7) . . ?
C101 Ce1 C201 91.18(7) . . ?
C305 Ce1 C201 130.01(7) . . ?
C103 Ce1 C105 52.40(6) . . ?
C303 Ce1 C105 79.11(7) . . ?
C203 Ce1 C105 143.80(7) . . ?
C301 Ce1 C105 130.17(7) . . ?
C205 Ce1 C105 91.77(7) . . ?
C101 Ce1 C105 68.03(7) . . ?
C305 Ce1 C105 94.65(7) . . ?
C201 Ce1 C105 128.34(7) . . ?
C103 Ce1 C304 128.53(6) . . ?
C303 Ce1 C304 29.05(6) . . ?
C203 Ce1 C304 104.82(6) . . ?
C301 Ce1 C304 67.81(6) . . ?
C205 Ce1 C304 109.47(6) . . ?
C101 Ce1 C304 105.87(6) . . ?
C305 Ce1 C304 27.51(6) . . ?
C201 Ce1 C304 154.40(7) . . ?
C105 Ce1 C304 76.57(7) . . ?
C103 Ce1 C202 103.83(6) . . ?
C303 Ce1 C202 128.91(6) . . ?
C203 Ce1 C202 28.85(6) . . ?
C301 Ce1 C202 77.09(6) . . ?
C205 Ce1 C202 67.61(6) . . ?
C101 Ce1 C202 111.94(7) . . ?
C305 Ce1 C202 103.21(7) . . ?
C201 Ce1 C202 27.41(6) . . ?
C105 Ce1 C202 151.98(7) . . ?
C304 Ce1 C202 127.13(6) . . ?
C103 Ce1 C302 126.41(6) . . ?
C303 Ce1 C302 28.81(6) . . ?
C203 Ce1 C302 106.51(6) . . ?
C301 Ce1 C302 27.53(6) . . ?
C205 Ce1 C302 152.07(6) . . ?
C101 Ce1 C302 74.44(6) . . ?
C305 Ce1 C302 66.76(6) . . ?
C201 Ce1 C302 116.92(7) . . ?
C105 Ce1 C302 102.67(7) . . ?
C304 Ce1 C302 52.82(6) . . ?
C202 Ce1 C302 104.16(6) . . ?
C103 Ce1 C104 28.77(6) . . ?
C303 Ce1 C104 105.77(6) . . ?
C203 Ce1 C104 127.62(6) . . ?
C301 Ce1 C104 151.79(6) . . ?
C205 Ce1 C104 76.04(6) . . ?
C101 Ce1 C104 67.22(6) . . ?
C305 Ce1 C104 116.00(7) . . ?
C201 Ce1 C104 101.23(7) . . ?
C105 Ce1 C104 27.40(6) . . ?
C304 Ce1 C104 102.93(6) . . ?
C202 Ce1 C104 124.97(6) . . ?
C302 Ce1 C104 125.65(6) . . ?
C103 Ce1 C204 107.12(6) . . ?
C303 Ce1 C204 125.11(6) . . ?
C203 Ce1 C204 28.99(6) . . ?
C301 Ce1 C204 104.57(7) . . ?
C205 Ce1 C204 27.49(6) . . ?
C101 Ce1 C204 154.44(7) . . ?
C305 Ce1 C204 72.91(6) . . ?
C201 Ce1 C204 66.76(6) . . ?
C105 Ce1 C204 114.88(7) . . ?
C304 Ce1 C204 99.33(6) . . ?
C202 Ce1 C204 52.67(6) . . ?
C302 Ce1 C204 126.21(6) . . ?
C104 Ce1 C204 103.22(6) . . ?
C103 Ce1 C102 28.96(6) . . ?
C303 Ce1 C102 106.61(6) . . ?
C203 Ce1 C102 126.25(6) . . ?
C301 Ce1 C102 111.08(7) . . ?
C205 Ce1 C102 106.43(6) . . ?
C101 Ce1 C102 27.39(6) . . ?
C305 Ce1 C102 155.76(6) . . ?
C201 Ce1 C102 73.98(6) . . ?
C105 Ce1 C102 66.55(6) . . ?
C304 Ce1 C102 128.50(6) . . ?
C202 Ce1 C102 100.14(6) . . ?
C302 Ce1 C102 101.25(6) . . ?
C104 Ce1 C102 52.55(6) . . ?
C204 Ce1 C102 127.99(6) . . ?
C102 C101 Ce1 80.67(13) . . ?
C101 C102 C103 125.6(2) . . ?
C101 C102 C106 117.27(19) . . ?
C103 C102 C106 117.10(18) . . ?
C101 C102 Ce1 71.94(13) . . ?
C103 C102 Ce1 69.33(11) . . ?
C106 C102 Ce1 137.85(14) . . ?
C104 C103 C102 130.24(19) . . ?
C104 C103 Ce1 81.52(12) . . ?
C102 C103 Ce1 81.71(12) . . ?
C105 C104 C103 125.4(2) . . ?
C105 C104 C110 117.48(19) . . ?
C103 C104 C110 117.09(19) . . ?
C105 C104 Ce1 73.01(13) . . ?
C103 C104 Ce1 69.71(12) . . ?
C110 C104 Ce1 135.67(14) . . ?
C104 C105 Ce1 79.58(13) . . ?
C109 C106 C107 107.82(19) . . ?
C109 C106 C108 107.6(2) . . ?
C107 C106 C108 108.21(19) . . ?
C109 C106 C102 115.34(18) . . ?
C107 C106 C102 112.30(19) . . ?
C108 C106 C102 105.23(18) . . ?
C111 C110 C112 107.38(19) . . ?
C111 C110 C113 106.8(2) . . ?
C112 C110 C113 109.0(2) . . ?
C111 C110 C104 115.28(18) . . ?
C112 C110 C104 112.86(19) . . ?
C113 C110 C104 105.21(18) . . ?
C202 C201 Ce1 79.64(13) . . ?
C201 C202 C203 125.7(2) . . ?
C201 C202 C206 117.4(2) . . ?
C203 C202 C206 116.89(19) . . ?
C201 C202 Ce1 72.95(12) . . ?
C203 C202 Ce1 70.02(11) . . ?
C206 C202 Ce1 136.33(14) . . ?
C202 C203 C204 130.1(2) . . ?
C202 C203 Ce1 81.13(12) . . ?
C204 C203 Ce1 81.34(12) . . ?
C205 C204 C203 125.7(2) . . ?
C205 C204 C210 117.5(2) . . ?
C203 C204 C210 116.72(19) . . ?
C205 C204 Ce1 71.22(12) . . ?
C203 C204 Ce1 69.67(11) . . ?
C210 C204 Ce1 139.52(14) . . ?
C204 C205 Ce1 81.29(13) . . ?
C209 C206 C208 107.8(2) . . ?
C209 C206 C207 107.9(2) . . ?
C208 C206 C207 109.2(2) . . ?
C209 C206 C202 114.82(19) . . ?
C208 C206 C202 112.21(18) . . ?
C207 C206 C202 104.70(18) . . ?
C211 C210 C213 107.6(2) . . ?
C211 C210 C212 107.35(19) . . ?
C213 C210 C212 108.91(19) . . ?
C211 C210 C204 115.39(19) . . ?
C213 C210 C204 112.52(18) . . ?
C212 C210 C204 104.76(18) . . ?
C302 C301 Ce1 81.08(13) . . ?
C301 C302 C303 126.0(2) . . ?
C301 C302 C306 117.4(2) . . ?
C303 C302 C306 116.49(18) . . ?
C301 C302 Ce1 71.40(13) . . ?
C303 C302 Ce1 69.90(11) . . ?
C306 C302 Ce1 139.25(14) . . ?
C302 C303 C304 130.52(19) . . ?
C302 C303 Ce1 81.29(12) . . ?
C304 C303 Ce1 80.82(12) . . ?
C305 C304 C303 125.0(2) . . ?
C305 C304 C310 117.11(19) . . ?
C303 C304 C310 117.85(18) . . ?
C305 C304 Ce1 72.91(13) . . ?
C303 C304 Ce1 70.13(11) . . ?
C310 C304 Ce1 134.61(15) . . ?
C304 C305 Ce1 79.58(13) . . ?
C308 C306 C309 107.9(2) . . ?
C308 C306 C307 106.67(19) . . ?
C309 C306 C307 109.4(2) . . ?
C308 C306 C302 114.62(18) . . ?
C309 C306 C302 105.38(19) . . ?
C307 C306 C302 112.74(19) . . ?
C312 C310 C313 108.3(2) . . ?
C312 C310 C311 107.69(19) . . ?
C313 C310 C311 108.75(19) . . ?
C312 C310 C304 115.04(18) . . ?
C313 C310 C304 111.56(18) . . ?
C311 C310 C304 105.3(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C103 Ce1 C101 C102 22.45(12) . . . . ?
C303 Ce1 C101 C102 163.19(15) . . . . ?
C203 Ce1 C101 C102 -70.69(18) . . . . ?
C301 Ce1 C101 C102 -144.29(14) . . . . ?
C205 Ce1 C101 C102 10.80(19) . . . . ?
C305 Ce1 C101 C102 156.51(13) . . . . ?
C201 Ce1 C101 C102 -50.22(14) . . . . ?
C105 Ce1 C101 C102 81.13(14) . . . . ?
C304 Ce1 C101 C102 149.11(13) . . . . ?
C202 Ce1 C101 C102 -68.60(15) . . . . ?
C302 Ce1 C101 C102 -167.89(15) . . . . ?
C104 Ce1 C101 C102 51.46(13) . . . . ?
C204 Ce1 C101 C102 -20.9(2) . . . . ?
Ce1 C101 C102 C103 -46.4(2) . . . . ?
Ce1 C101 C102 C106 135.18(17) . . . . ?
C103 Ce1 C102 C101 -141.0(2) . . . . ?
C303 Ce1 C102 C101 -17.31(15) . . . . ?
C203 Ce1 C102 C101 132.23(14) . . . . ?
C301 Ce1 C102 C101 38.72(15) . . . . ?
C205 Ce1 C102 C101 -171.85(14) . . . . ?
C305 Ce1 C102 C101 -45.6(2) . . . . ?
C201 Ce1 C102 C101 126.92(15) . . . . ?
C105 Ce1 C102 C101 -87.17(15) . . . . ?
C304 Ce1 C102 C101 -39.13(17) . . . . ?
C202 Ce1 C102 C101 118.68(14) . . . . ?
C302 Ce1 C102 C101 11.89(15) . . . . ?
C104 Ce1 C102 C101 -114.71(16) . . . . ?
C204 Ce1 C102 C101 168.75(13) . . . . ?
C303 Ce1 C102 C103 123.73(12) . . . . ?
C203 Ce1 C102 C103 -86.73(13) . . . . ?
C301 Ce1 C102 C103 179.76(11) . . . . ?
C205 Ce1 C102 C103 -30.81(13) . . . . ?
C101 Ce1 C102 C103 141.0(2) . . . . ?
C305 Ce1 C102 C103 95.46(19) . . . . ?
C201 Ce1 C102 C103 -92.04(13) . . . . ?
C105 Ce1 C102 C103 53.87(12) . . . . ?
C304 Ce1 C102 C103 101.91(13) . . . . ?
C202 Ce1 C102 C103 -100.28(12) . . . . ?
C302 Ce1 C102 C103 152.93(12) . . . . ?
C104 Ce1 C102 C103 26.33(11) . . . . ?
C204 Ce1 C102 C103 -50.21(14) . . . . ?
C103 Ce1 C102 C106 108.0(2) . . . . ?
C303 Ce1 C102 C106 -128.3(2) . . . . ?
C203 Ce1 C102 C106 21.3(2) . . . . ?
C301 Ce1 C102 C106 -72.3(2) . . . . ?
C205 Ce1 C102 C106 77.2(2) . . . . ?
C101 Ce1 C102 C106 -111.0(3) . . . . ?
C305 Ce1 C102 C106 -156.6(2) . . . . ?
C201 Ce1 C102 C106 15.9(2) . . . . ?
C105 Ce1 C102 C106 161.9(2) . . . . ?
C304 Ce1 C102 C106 -150.10(19) . . . . ?
C202 Ce1 C102 C106 7.7(2) . . . . ?
C302 Ce1 C102 C106 -99.1(2) . . . . ?
C104 Ce1 C102 C106 134.3(2) . . . . ?
C204 Ce1 C102 C106 57.8(2) . . . . ?
C101 C102 C103 C104 -24.1(4) . . . . ?
C106 C102 C103 C104 154.4(2) . . . . ?
Ce1 C102 C103 C104 -71.4(2) . . . . ?
C101 C102 C103 Ce1 47.3(2) . . . . ?
C106 C102 C103 Ce1 -134.19(17) . . . . ?
C303 Ce1 C103 C104 65.30(13) . . . . ?
C203 Ce1 C103 C104 -114.95(12) . . . . ?
C301 Ce1 C103 C104 132.63(12) . . . . ?
C205 Ce1 C103 C104 -76.83(12) . . . . ?
C101 Ce1 C103 C104 111.70(14) . . . . ?
C305 Ce1 C103 C104 -1.92(18) . . . . ?
C201 Ce1 C103 C104 -146.68(13) . . . . ?
C105 Ce1 C103 C104 22.23(12) . . . . ?
C304 Ce1 C103 C104 31.17(15) . . . . ?
C202 Ce1 C103 C104 -141.06(12) . . . . ?
C302 Ce1 C103 C104 99.29(13) . . . . ?
C204 Ce1 C103 C104 -86.34(12) . . . . ?
C102 Ce1 C103 C104 132.98(18) . . . . ?
C303 Ce1 C103 C102 -67.68(13) . . . . ?
C203 Ce1 C103 C102 112.08(12) . . . . ?
C301 Ce1 C103 C102 -0.35(17) . . . . ?
C205 Ce1 C103 C102 150.20(13) . . . . ?
C101 Ce1 C103 C102 -21.28(12) . . . . ?
C305 Ce1 C103 C102 -134.90(13) . . . . ?
C201 Ce1 C103 C102 80.34(12) . . . . ?
C105 Ce1 C103 C102 -110.75(14) . . . . ?
C304 Ce1 C103 C102 -101.81(13) . . . . ?
C202 Ce1 C103 C102 85.96(12) . . . . ?
C302 Ce1 C103 C102 -33.69(14) . . . . ?
C104 Ce1 C103 C102 -132.98(18) . . . . ?
C204 Ce1 C103 C102 140.68(12) . . . . ?
C102 C103 C104 C105 21.7(4) . . . . ?
Ce1 C103 C104 C105 -49.8(2) . . . . ?
C102 C103 C104 C110 -156.6(2) . . . . ?
Ce1 C103 C104 C110 131.87(17) . . . . ?
C102 C103 C104 Ce1 71.5(2) . . . . ?
C103 Ce1 C104 C105 139.4(2) . . . . ?
C303 Ce1 C104 C105 13.77(15) . . . . ?
C203 Ce1 C104 C105 -136.65(14) . . . . ?
C301 Ce1 C104 C105 50.9(2) . . . . ?
C205 Ce1 C104 C105 -123.27(15) . . . . ?
C101 Ce1 C104 C105 85.90(15) . . . . ?
C305 Ce1 C104 C105 -41.88(15) . . . . ?
C201 Ce1 C104 C105 172.42(14) . . . . ?
C304 Ce1 C104 C105 -16.10(15) . . . . ?
C202 Ce1 C104 C105 -172.51(13) . . . . ?
C302 Ce1 C104 C105 37.15(16) . . . . ?
C204 Ce1 C104 C105 -119.09(14) . . . . ?
C102 Ce1 C104 C105 112.85(15) . . . . ?
C303 Ce1 C104 C103 -125.58(12) . . . . ?
C203 Ce1 C104 C103 83.99(13) . . . . ?
C301 Ce1 C104 C103 -88.50(17) . . . . ?
C205 Ce1 C104 C103 97.37(13) . . . . ?
C101 Ce1 C104 C103 -53.46(12) . . . . ?
C305 Ce1 C104 C103 178.77(11) . . . . ?
C201 Ce1 C104 C103 33.07(13) . . . . ?
C105 Ce1 C104 C103 -139.4(2) . . . . ?
C304 Ce1 C104 C103 -155.45(12) . . . . ?
C202 Ce1 C104 C103 48.13(14) . . . . ?
C302 Ce1 C104 C103 -102.21(13) . . . . ?
C204 Ce1 C104 C103 101.56(12) . . . . ?
C102 Ce1 C104 C103 -26.50(11) . . . . ?
C103 Ce1 C104 C110 -108.4(2) . . . . ?
C303 Ce1 C104 C110 125.97(19) . . . . ?
C203 Ce1 C104 C110 -24.5(2) . . . . ?
C301 Ce1 C104 C110 163.05(18) . . . . ?
C205 Ce1 C104 C110 -11.07(19) . . . . ?
C101 Ce1 C104 C110 -161.9(2) . . . . ?
C305 Ce1 C104 C110 70.3(2) . . . . ?
C201 Ce1 C104 C110 -75.4(2) . . . . ?
C105 Ce1 C104 C110 112.2(3) . . . . ?
C304 Ce1 C104 C110 96.1(2) . . . . ?
C202 Ce1 C104 C110 -60.3(2) . . . . ?
C302 Ce1 C104 C110 149.35(18) . . . . ?
C204 Ce1 C104 C110 -6.9(2) . . . . ?
C102 Ce1 C104 C110 -134.9(2) . . . . ?
C103 C104 C105 Ce1 48.6(2) . . . . ?
C110 C104 C105 Ce1 -133.17(17) . . . . ?
C103 Ce1 C105 C104 -23.31(12) . . . . ?
C303 Ce1 C105 C104 -166.51(14) . . . . ?
C203 Ce1 C105 C104 67.03(18) . . . . ?
C301 Ce1 C105 C104 -151.33(13) . . . . ?
C205 Ce1 C105 C104 54.27(14) . . . . ?
C101 Ce1 C105 C104 -82.59(14) . . . . ?
C305 Ce1 C105 C104 142.99(14) . . . . ?
C201 Ce1 C105 C104 -9.49(17) . . . . ?
C304 Ce1 C105 C104 163.87(15) . . . . ?
C202 Ce1 C105 C104 13.1(2) . . . . ?
C302 Ce1 C105 C104 -149.80(13) . . . . ?
C204 Ce1 C105 C104 69.69(15) . . . . ?
C102 Ce1 C105 C104 -52.88(13) . . . . ?
C101 C102 C106 C109 -163.7(2) . . . . ?
C103 C102 C106 C109 17.7(3) . . . . ?
Ce1 C102 C106 C109 -70.8(3) . . . . ?
C101 C102 C106 C107 -39.6(3) . . . . ?
C103 C102 C106 C107 141.8(2) . . . . ?
Ce1 C102 C106 C107 53.2(3) . . . . ?
C101 C102 C106 C108 77.9(3) . . . . ?
C103 C102 C106 C108 -100.7(2) . . . . ?
Ce1 C102 C106 C108 170.74(18) . . . . ?
C105 C104 C110 C111 155.6(2) . . . . ?
C103 C104 C110 C111 -26.0(3) . . . . ?
Ce1 C104 C110 C111 62.1(3) . . . . ?
C105 C104 C110 C112 31.7(3) . . . . ?
C103 C104 C110 C112 -149.9(2) . . . . ?
Ce1 C104 C110 C112 -61.8(3) . . . . ?
C105 C104 C110 C113 -87.1(2) . . . . ?
C103 C104 C110 C113 91.3(2) . . . . ?
Ce1 C104 C110 C113 179.40(17) . . . . ?
C103 Ce1 C201 C202 168.07(15) . . . . ?
C303 Ce1 C201 C202 -66.02(18) . . . . ?
C203 Ce1 C201 C202 23.24(12) . . . . ?
C301 Ce1 C201 C202 -51.38(14) . . . . ?
C205 Ce1 C201 C202 82.45(14) . . . . ?
C101 Ce1 C201 C202 -140.57(14) . . . . ?
C305 Ce1 C201 C202 13.84(18) . . . . ?
C105 Ce1 C201 C202 156.88(13) . . . . ?
C304 Ce1 C201 C202 -8.0(2) . . . . ?
C302 Ce1 C201 C202 -67.45(15) . . . . ?
C104 Ce1 C201 C202 152.44(13) . . . . ?
C204 Ce1 C201 C202 52.74(13) . . . . ?
C102 Ce1 C201 C202 -162.15(15) . . . . ?
Ce1 C201 C202 C203 -48.7(2) . . . . ?
Ce1 C201 C202 C206 133.89(17) . . . . ?
C103 Ce1 C202 C201 -11.97(15) . . . . ?
C303 Ce1 C202 C201 138.59(13) . . . . ?
C203 Ce1 C202 C201 -139.5(2) . . . . ?
C301 Ce1 C202 C201 126.92(15) . . . . ?
C205 Ce1 C202 C201 -86.29(14) . . . . ?
C101 Ce1 C202 C201 43.21(15) . . . . ?
C305 Ce1 C202 C201 -169.16(14) . . . . ?
C105 Ce1 C202 C201 -41.0(2) . . . . ?
C304 Ce1 C202 C201 175.65(13) . . . . ?
C302 Ce1 C202 C201 121.87(14) . . . . ?
C104 Ce1 C202 C201 -33.63(16) . . . . ?
C204 Ce1 C202 C201 -113.12(16) . . . . ?
C102 Ce1 C202 C201 17.41(15) . . . . ?
C103 Ce1 C202 C203 127.57(13) . . . . ?
C303 Ce1 C202 C203 -81.87(14) . . . . ?
C301 Ce1 C202 C203 -93.54(13) . . . . ?
C205 Ce1 C202 C203 53.25(13) . . . . ?
C101 Ce1 C202 C203 -177.25(12) . . . . ?
C305 Ce1 C202 C203 -29.62(14) . . . . ?
C201 Ce1 C202 C203 139.5(2) . . . . ?
C105 Ce1 C202 C203 98.58(18) . . . . ?
C304 Ce1 C202 C203 -44.81(15) . . . . ?
C302 Ce1 C202 C203 -98.59(13) . . . . ?
C104 Ce1 C202 C203 105.91(13) . . . . ?
C204 Ce1 C202 C203 26.42(12) . . . . ?
C102 Ce1 C202 C203 156.95(12) . . . . ?
C103 Ce1 C202 C206 -124.0(2) . . . . ?
C303 Ce1 C202 C206 26.6(2) . . . . ?
C203 Ce1 C202 C206 108.4(3) . . . . ?
C301 Ce1 C202 C206 14.9(2) . . . . ?
C205 Ce1 C202 C206 161.7(2) . . . . ?
C101 Ce1 C202 C206 -68.8(2) . . . . ?
C305 Ce1 C202 C206 78.8(2) . . . . ?
C201 Ce1 C202 C206 -112.0(3) . . . . ?
C105 Ce1 C202 C206 -153.00(19) . . . . ?
C304 Ce1 C202 C206 63.6(2) . . . . ?
C302 Ce1 C202 C206 9.8(2) . . . . ?
C104 Ce1 C202 C206 -145.67(19) . . . . ?
C204 Ce1 C202 C206 134.8(2) . . . . ?
C102 Ce1 C202 C206 -94.6(2) . . . . ?
C201 C202 C203 C204 -20.9(4) . . . . ?
C206 C202 C203 C204 156.6(2) . . . . ?
Ce1 C202 C203 C204 -70.7(2) . . . . ?
C201 C202 C203 Ce1 49.8(2) . . . . ?
C206 C202 C203 Ce1 -132.74(17) . . . . ?
C103 Ce1 C203 C202 -62.35(14) . . . . ?
C303 Ce1 C203 C202 117.41(13) . . . . ?
C301 Ce1 C203 C202 80.63(13) . . . . ?
C205 Ce1 C203 C202 -112.10(15) . . . . ?
C101 Ce1 C203 C202 4.03(18) . . . . ?
C305 Ce1 C203 C202 150.53(14) . . . . ?
C201 Ce1 C203 C202 -22.11(12) . . . . ?
C105 Ce1 C203 C202 -128.12(14) . . . . ?
C304 Ce1 C203 C202 144.47(12) . . . . ?
C302 Ce1 C203 C202 89.47(13) . . . . ?
C104 Ce1 C203 C202 -95.78(14) . . . . ?
C204 Ce1 C203 C202 -133.1(2) . . . . ?
C102 Ce1 C203 C202 -28.54(15) . . . . ?
C103 Ce1 C203 C204 70.75(14) . . . . ?
C303 Ce1 C203 C204 -109.49(13) . . . . ?
C301 Ce1 C203 C204 -146.27(13) . . . . ?
C205 Ce1 C203 C204 21.00(12) . . . . ?
C101 Ce1 C203 C204 137.13(13) . . . . ?
C305 Ce1 C203 C204 -76.36(13) . . . . ?
C201 Ce1 C203 C204 110.99(15) . . . . ?
C105 Ce1 C203 C204 4.98(19) . . . . ?
C304 Ce1 C203 C204 -82.43(13) . . . . ?
C202 Ce1 C203 C204 133.1(2) . . . . ?
C302 Ce1 C203 C204 -137.43(12) . . . . ?
C104 Ce1 C203 C204 37.32(15) . . . . ?
C102 Ce1 C203 C204 104.56(13) . . . . ?
C202 C203 C204 C205 24.2(4) . . . . ?
Ce1 C203 C204 C205 -46.4(2) . . . . ?
C202 C203 C204 C210 -153.2(2) . . . . ?
Ce1 C203 C204 C210 136.19(16) . . . . ?
C202 C203 C204 Ce1 70.6(2) . . . . ?
C103 Ce1 C204 C205 20.74(15) . . . . ?
C303 Ce1 C204 C205 -129.25(14) . . . . ?
C203 Ce1 C204 C205 141.6(2) . . . . ?
C301 Ce1 C204 C205 176.07(14) . . . . ?
C101 Ce1 C204 C205 55.7(2) . . . . ?
C305 Ce1 C204 C205 -122.33(15) . . . . ?
C201 Ce1 C204 C205 87.88(15) . . . . ?
C105 Ce1 C204 C205 -35.14(15) . . . . ?
C304 Ce1 C204 C205 -114.58(14) . . . . ?
C202 Ce1 C204 C205 115.32(16) . . . . ?
C302 Ce1 C204 C205 -164.88(13) . . . . ?
C104 Ce1 C204 C205 -8.82(15) . . . . ?
C102 Ce1 C204 C205 43.65(16) . . . . ?
C103 Ce1 C204 C203 -120.88(12) . . . . ?
C303 Ce1 C204 C203 89.13(13) . . . . ?
C301 Ce1 C204 C203 34.45(14) . . . . ?
C205 Ce1 C204 C203 -141.6(2) . . . . ?
C101 Ce1 C204 C203 -86.0(2) . . . . ?
C305 Ce1 C204 C203 96.05(13) . . . . ?
C201 Ce1 C204 C203 -53.73(13) . . . . ?
C105 Ce1 C204 C203 -176.76(12) . . . . ?
C304 Ce1 C204 C203 103.80(13) . . . . ?
C202 Ce1 C204 C203 -26.30(12) . . . . ?
C302 Ce1 C204 C203 53.50(14) . . . . ?
C104 Ce1 C204 C203 -150.44(12) . . . . ?
C102 Ce1 C204 C203 -97.97(13) . . . . ?
C103 Ce1 C204 C210 131.4(2) . . . . ?
C303 Ce1 C204 C210 -18.6(3) . . . . ?
C203 Ce1 C204 C210 -107.7(3) . . . . ?
C301 Ce1 C204 C210 -73.3(2) . . . . ?
C205 Ce1 C204 C210 110.6(3) . . . . ?
C101 Ce1 C204 C210 166.3(2) . . . . ?
C305 Ce1 C204 C210 -11.7(2) . . . . ?
C201 Ce1 C204 C210 -161.5(2) . . . . ?
C105 Ce1 C204 C210 75.5(2) . . . . ?
C304 Ce1 C204 C210 -3.9(2) . . . . ?
C202 Ce1 C204 C210 -134.0(2) . . . . ?
C302 Ce1 C204 C210 -54.2(2) . . . . ?
C104 Ce1 C204 C210 101.8(2) . . . . ?
C102 Ce1 C204 C210 154.3(2) . . . . ?
C203 C204 C205 Ce1 45.8(2) . . . . ?
C210 C204 C205 Ce1 -136.78(17) . . . . ?
C103 Ce1 C205 C204 -159.98(14) . . . . ?
C303 Ce1 C205 C204 73.00(17) . . . . ?
C203 Ce1 C205 C204 -22.11(12) . . . . ?
C301 Ce1 C205 C204 -5.12(18) . . . . ?
C101 Ce1 C205 C204 -150.60(13) . . . . ?
C305 Ce1 C205 C204 53.89(14) . . . . ?
C201 Ce1 C205 C204 -80.60(14) . . . . ?
C105 Ce1 C205 C204 148.51(14) . . . . ?
C304 Ce1 C205 C204 72.13(14) . . . . ?
C202 Ce1 C205 C204 -51.02(13) . . . . ?
C302 Ce1 C205 C204 26.7(2) . . . . ?
C104 Ce1 C205 C204 171.15(15) . . . . ?
C102 Ce1 C205 C204 -145.45(13) . . . . ?
C201 C202 C206 C209 -157.6(2) . . . . ?
C203 C202 C206 C209 24.7(3) . . . . ?
Ce1 C202 C206 C209 -63.9(3) . . . . ?
C201 C202 C206 C208 -34.1(3) . . . . ?
C203 C202 C206 C208 148.2(2) . . . . ?
Ce1 C202 C206 C208 59.6(3) . . . . ?
C201 C202 C206 C207 84.2(2) . . . . ?
C203 C202 C206 C207 -93.4(2) . . . . ?
Ce1 C202 C206 C207 177.92(17) . . . . ?
C205 C204 C210 C211 157.0(2) . . . . ?
C203 C204 C210 C211 -25.4(3) . . . . ?
Ce1 C204 C210 C211 64.1(3) . . . . ?
C205 C204 C210 C213 32.9(3) . . . . ?
C203 C204 C210 C213 -149.4(2) . . . . ?
Ce1 C204 C210 C213 -60.0(3) . . . . ?
C205 C204 C210 C212 -85.2(2) . . . . ?
C203 C204 C210 C212 92.4(2) . . . . ?
Ce1 C204 C210 C212 -178.14(18) . . . . ?
C103 Ce1 C301 C302 -73.13(17) . . . . ?
C303 Ce1 C301 C302 22.02(12) . . . . ?
C203 Ce1 C301 C302 161.41(15) . . . . ?
C205 Ce1 C301 C302 147.70(13) . . . . ?
C101 Ce1 C301 C302 -56.59(14) . . . . ?
C305 Ce1 C301 C302 80.64(14) . . . . ?
C201 Ce1 C301 C302 -147.70(14) . . . . ?
C105 Ce1 C301 C302 3.23(18) . . . . ?
C304 Ce1 C301 C302 50.97(13) . . . . ?
C202 Ce1 C301 C302 -169.36(15) . . . . ?
C104 Ce1 C301 C302 -24.6(2) . . . . ?
C204 Ce1 C301 C302 145.26(13) . . . . ?
C102 Ce1 C301 C302 -73.31(14) . . . . ?
Ce1 C301 C302 C303 -46.1(2) . . . . ?
Ce1 C301 C302 C306 136.54(18) . . . . ?
C103 Ce1 C302 C301 130.21(14) . . . . ?
C303 Ce1 C302 C301 -141.6(2) . . . . ?
C203 Ce1 C302 C301 -19.14(15) . . . . ?
C205 Ce1 C302 C301 -58.0(2) . . . . ?
C101 Ce1 C302 C301 119.96(15) . . . . ?
C305 Ce1 C302 C301 -87.82(15) . . . . ?
C201 Ce1 C302 C301 36.71(16) . . . . ?
C105 Ce1 C302 C301 -177.47(14) . . . . ?
C304 Ce1 C302 C301 -115.47(16) . . . . ?
C202 Ce1 C302 C301 10.70(15) . . . . ?
C104 Ce1 C302 C301 165.98(13) . . . . ?
C204 Ce1 C302 C301 -43.11(16) . . . . ?
C102 Ce1 C302 C301 114.31(14) . . . . ?
C103 Ce1 C302 C303 -88.17(13) . . . . ?
C203 Ce1 C302 C303 122.48(12) . . . . ?
C301 Ce1 C302 C303 141.6(2) . . . . ?
C205 Ce1 C302 C303 83.61(18) . . . . ?
C101 Ce1 C302 C303 -98.42(13) . . . . ?
C305 Ce1 C302 C303 53.80(12) . . . . ?
C201 Ce1 C302 C303 178.33(12) . . . . ?
C105 Ce1 C302 C303 -35.85(13) . . . . ?
C304 Ce1 C302 C303 26.16(11) . . . . ?
C202 Ce1 C302 C303 152.32(12) . . . . ?
C104 Ce1 C302 C303 -52.40(14) . . . . ?
C204 Ce1 C302 C303 98.51(13) . . . . ?
C102 Ce1 C302 C303 -104.07(12) . . . . ?
C103 Ce1 C302 C306 19.5(2) . . . . ?
C303 Ce1 C302 C306 107.6(3) . . . . ?
C203 Ce1 C302 C306 -129.9(2) . . . . ?
C301 Ce1 C302 C306 -110.7(3) . . . . ?
C205 Ce1 C302 C306 -168.75(19) . . . . ?
C101 Ce1 C302 C306 9.2(2) . . . . ?
C305 Ce1 C302 C306 161.4(2) . . . . ?
C201 Ce1 C302 C306 -74.0(2) . . . . ?
C105 Ce1 C302 C306 71.8(2) . . . . ?
C304 Ce1 C302 C306 133.8(2) . . . . ?
C202 Ce1 C302 C306 -100.0(2) . . . . ?
C104 Ce1 C302 C306 55.2(2) . . . . ?
C204 Ce1 C302 C306 -153.9(2) . . . . ?
C102 Ce1 C302 C306 3.6(2) . . . . ?
C301 C302 C303 C304 -23.3(4) . . . . ?
C306 C302 C303 C304 154.1(2) . . . . ?
Ce1 C302 C303 C304 -69.9(2) . . . . ?
C301 C302 C303 Ce1 46.7(2) . . . . ?
C306 C302 C303 Ce1 -135.96(17) . . . . ?
C103 Ce1 C303 C302 110.99(12) . . . . ?
C203 Ce1 C303 C302 -68.77(13) . . . . ?
C301 Ce1 C303 C302 -21.07(12) . . . . ?
C205 Ce1 C303 C302 -135.37(12) . . . . ?
C101 Ce1 C303 C302 75.14(13) . . . . ?
C305 Ce1 C303 C302 -111.05(14) . . . . ?
C201 Ce1 C303 C302 -2.65(18) . . . . ?
C105 Ce1 C303 C302 144.42(13) . . . . ?
C304 Ce1 C303 C302 -133.68(19) . . . . ?
C202 Ce1 C303 C302 -35.37(15) . . . . ?
C104 Ce1 C303 C302 138.01(12) . . . . ?
C204 Ce1 C303 C302 -102.72(13) . . . . ?
C102 Ce1 C303 C302 83.12(13) . . . . ?
C103 Ce1 C303 C304 -115.33(12) . . . . ?
C203 Ce1 C303 C304 64.91(14) . . . . ?
C301 Ce1 C303 C304 112.61(15) . . . . ?
C205 Ce1 C303 C304 -1.69(17) . . . . ?
C101 Ce1 C303 C304 -151.18(13) . . . . ?
C305 Ce1 C303 C304 22.63(12) . . . . ?
C201 Ce1 C303 C304 131.03(14) . . . . ?
C105 Ce1 C303 C304 -81.90(13) . . . . ?
C202 Ce1 C303 C304 98.31(13) . . . . ?
C302 Ce1 C303 C304 133.68(19) . . . . ?
C104 Ce1 C303 C304 -88.31(13) . . . . ?
C204 Ce1 C303 C304 30.96(15) . . . . ?
C102 Ce1 C303 C304 -143.20(12) . . . . ?
C302 C303 C304 C305 19.5(4) . . . . ?
Ce1 C303 C304 C305 -50.6(2) . . . . ?
C302 C303 C304 C310 -159.1(2) . . . . ?
Ce1 C303 C304 C310 130.81(18) . . . . ?
C302 C303 C304 Ce1 70.1(2) . . . . ?
C103 Ce1 C304 C305 -137.00(14) . . . . ?
C303 Ce1 C304 C305 138.6(2) . . . . ?
C203 Ce1 C304 C305 12.93(15) . . . . ?
C301 Ce1 C304 C305 85.83(15) . . . . ?
C205 Ce1 C304 C305 -42.63(16) . . . . ?
C101 Ce1 C304 C305 168.16(14) . . . . ?
C201 Ce1 C304 C305 38.2(2) . . . . ?
C105 Ce1 C304 C305 -129.73(15) . . . . ?
C202 Ce1 C304 C305 33.53(17) . . . . ?
C302 Ce1 C304 C305 112.61(16) . . . . ?
C104 Ce1 C304 C305 -122.19(14) . . . . ?
C204 Ce1 C304 C305 -16.20(15) . . . . ?
C102 Ce1 C304 C305 -174.27(13) . . . . ?
C103 Ce1 C304 C303 84.45(14) . . . . ?
C203 Ce1 C304 C303 -125.62(12) . . . . ?
C301 Ce1 C304 C303 -52.72(13) . . . . ?
C205 Ce1 C304 C303 178.81(12) . . . . ?
C101 Ce1 C304 C303 29.61(14) . . . . ?
C305 Ce1 C304 C303 -138.6(2) . . . . ?
C201 Ce1 C304 C303 -100.39(18) . . . . ?
C105 Ce1 C304 C303 91.72(13) . . . . ?
C202 Ce1 C304 C303 -105.03(13) . . . . ?
C302 Ce1 C304 C303 -25.94(12) . . . . ?
C104 Ce1 C304 C303 99.26(13) . . . . ?
C204 Ce1 C304 C303 -154.75(12) . . . . ?
C102 Ce1 C304 C303 47.18(15) . . . . ?
C103 Ce1 C304 C310 -25.5(2) . . . . ?
C303 Ce1 C304 C310 -109.9(2) . . . . ?
C203 Ce1 C304 C310 124.43(19) . . . . ?
C301 Ce1 C304 C310 -162.7(2) . . . . ?
C205 Ce1 C304 C310 68.9(2) . . . . ?
C101 Ce1 C304 C310 -80.34(19) . . . . ?
C305 Ce1 C304 C310 111.5(2) . . . . ?
C201 Ce1 C304 C310 149.66(18) . . . . ?
C105 Ce1 C304 C310 -18.23(18) . . . . ?
C202 Ce1 C304 C310 145.03(17) . . . . ?
C302 Ce1 C304 C310 -135.9(2) . . . . ?
C104 Ce1 C304 C310 -10.7(2) . . . . ?
C204 Ce1 C304 C310 95.30(19) . . . . ?
C102 Ce1 C304 C310 -62.8(2) . . . . ?
C303 C304 C305 Ce1 49.5(2) . . . . ?
C310 C304 C305 Ce1 -131.91(18) . . . . ?
C103 Ce1 C305 C304 67.62(18) . . . . ?
C303 Ce1 C305 C304 -23.86(13) . . . . ?
C203 Ce1 C305 C304 -167.22(15) . . . . ?
C301 Ce1 C305 C304 -82.92(15) . . . . ?
C205 Ce1 C305 C304 140.30(15) . . . . ?
C101 Ce1 C305 C304 -15.56(19) . . . . ?
C201 Ce1 C305 C304 -159.60(13) . . . . ?
C105 Ce1 C305 C304 48.64(15) . . . . ?
C202 Ce1 C305 C304 -153.11(14) . . . . ?
C302 Ce1 C305 C304 -53.17(14) . . . . ?
C104 Ce1 C305 C304 66.59(15) . . . . ?
C204 Ce1 C305 C304 163.26(16) . . . . ?
C102 Ce1 C305 C304 11.0(3) . . . . ?
C301 C302 C306 C308 -152.9(2) . . . . ?
C303 C302 C306 C308 29.5(3) . . . . ?
Ce1 C302 C306 C308 -59.9(3) . . . . ?
C301 C302 C306 C309 88.6(3) . . . . ?
C303 C302 C306 C309 -88.9(3) . . . . ?
Ce1 C302 C306 C309 -178.4(2) . . . . ?
C301 C302 C306 C307 -30.6(3) . . . . ?
C303 C302 C306 C307 151.8(2) . . . . ?
Ce1 C302 C306 C307 62.4(3) . . . . ?
C305 C304 C310 C312 164.1(2) . . . . ?
C303 C304 C310 C312 -17.2(3) . . . . ?
Ce1 C304 C310 C312 71.8(3) . . . . ?
C305 C304 C310 C313 40.3(3) . . . . ?
C303 C304 C310 C313 -141.0(2) . . . . ?
Ce1 C304 C310 C313 -52.0(3) . . . . ?
C305 C304 C310 C311 -77.5(2) . . . . ?
C303 C304 C310 C311 101.2(2) . . . . ?
Ce1 C304 C310 C311 -169.84(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        30.03
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.095

####################################################################### 
# 
# 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_ra10fr
_database_code_depnum_ccdc_archive 'CCDC 1855367'
_audit_update_record             
;
2018-07-12 deposited with the CCDC.
2018-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H82 Lu2 O2'
_chemical_formula_weight         1029.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Lu Lu -6.6179 4.6937 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

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

_cell_length_a                   10.0804(3)
_cell_length_b                   20.1583(6)
_cell_length_c                   22.4603(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4564.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    19125
_cell_measurement_theta_min      3.9170
_cell_measurement_theta_max      75.5640

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2088
_exptl_absorpt_coefficient_mu    8.316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.63254
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43c (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Atlas, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3543
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            84586
_diffrn_reflns_av_R_equivalents  0.0967
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.94
_diffrn_reflns_theta_max         76.38
_reflns_number_total             9514
_reflns_number_gt                8667
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97

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

 The t-butyl group at C23 is disordered over two positions. The THF at O2
 is also disordered over two positions; the O2 site is common to both.
 Appropriate restraints were employed to improve refinement stability,
 but the dimensions of the minor components are not entirely satisfactory.
 Dimensions of disordered groups should always be interpreted with
 caution.

 CH and CH2 hydrogen atoms of the pentadienyl ligands were refined freely,
 but with C-H distance restraints (SADI) for chemically equivalent
 hydrogens.

 The compound crystallizes by accident in a chiral (Sohncke) space group;
 it is not enantiomerically pure.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0382P)²+3.8829P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.037(12)
_chemical_absolute_configuration .
_refine_ls_number_reflns         9514
_refine_ls_number_parameters     555
_refine_ls_number_restraints     98
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0787
_refine_ls_wR_factor_gt          0.0752
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.27009(2) 0.468637(15) 0.452181(11) 0.01685(6) Uani 1 1 d . . .
Lu2 Lu 0.38798(2) 0.531397(15) 0.338933(10) 0.01687(6) Uani 1 1 d . B .
C1 C 0.4528(5) 0.4317(3) 0.3972(2) 0.0175(10) Uani 1 1 d D . .
H1 H 0.544(4) 0.432(3) 0.407(3) 0.011(14) Uiso 1 1 d D . .
C2 C 0.3934(6) 0.3698(3) 0.4020(2) 0.0199(10) Uani 1 1 d . . .
C3 C 0.2553(6) 0.3598(3) 0.3944(3) 0.0199(11) Uani 1 1 d D . .
H3 H 0.220(6) 0.319(2) 0.403(3) 0.009(14) Uiso 1 1 d D . .
C4 C 0.1611(6) 0.4014(3) 0.3628(3) 0.0222(11) Uani 1 1 d . . .
C5 C 0.1846(4) 0.4685(3) 0.3541(2) 0.0200(10) Uani 1 1 d D . .
H5 H 0.115(5) 0.492(3) 0.336(3) 0.024 Uiso 1 1 d D . .
C6 C 0.4700(6) 0.3060(3) 0.4216(3) 0.0232(12) Uani 1 1 d . . .
C7 C 0.6188(7) 0.3174(3) 0.4304(4) 0.0405(17) Uani 1 1 d . . .
H7A H 0.6326 0.3493 0.4628 0.061 Uiso 1 1 calc R . .
H7B H 0.6573 0.3350 0.3936 0.061 Uiso 1 1 calc R . .
H7C H 0.6619 0.2753 0.4405 0.061 Uiso 1 1 calc R . .
C8 C 0.4147(7) 0.2769(3) 0.4797(3) 0.0347(15) Uani 1 1 d . . .
H8A H 0.4266 0.3090 0.5120 0.052 Uiso 1 1 calc R . .
H8B H 0.4620 0.2358 0.4893 0.052 Uiso 1 1 calc R . .
H8C H 0.3200 0.2673 0.4748 0.052 Uiso 1 1 calc R . .
C9 C 0.4545(7) 0.2522(3) 0.3729(3) 0.0331(14) Uani 1 1 d . . .
H9A H 0.5073 0.2131 0.3836 0.050 Uiso 1 1 calc R . .
H9B H 0.4853 0.2698 0.3347 0.050 Uiso 1 1 calc R . .
H9C H 0.3609 0.2395 0.3696 0.050 Uiso 1 1 calc R . .
C10 C 0.0393(5) 0.3642(3) 0.3373(3) 0.0225(11) Uani 1 1 d . . .
C11 C -0.0736(6) 0.4114(3) 0.3200(3) 0.0295(13) Uani 1 1 d . . .
H11A H -0.1502 0.3855 0.3064 0.044 Uiso 1 1 calc R . .
H11B H -0.0438 0.4407 0.2879 0.044 Uiso 1 1 calc R . .
H11C H -0.0990 0.4381 0.3546 0.044 Uiso 1 1 calc R . .
C12 C 0.0841(6) 0.3269(3) 0.2811(3) 0.0268(12) Uani 1 1 d . . .
H12A H 0.1242 0.3582 0.2530 0.040 Uiso 1 1 calc R . .
H12B H 0.0071 0.3057 0.2624 0.040 Uiso 1 1 calc R . .
H12C H 0.1493 0.2929 0.2920 0.040 Uiso 1 1 calc R . .
C13 C -0.0215(6) 0.3127(3) 0.3802(3) 0.0269(12) Uani 1 1 d . . .
H13A H 0.0450 0.2789 0.3898 0.040 Uiso 1 1 calc R . .
H13B H -0.0982 0.2916 0.3612 0.040 Uiso 1 1 calc R . .
H13C H -0.0499 0.3349 0.4169 0.040 Uiso 1 1 calc R . .
C14 C 0.4120(6) 0.4480(3) 0.5513(3) 0.0237(11) Uani 1 1 d D . .
H14A H 0.500(4) 0.453(5) 0.547(4) 0.05(3) Uiso 1 1 d D . .
H14B H 0.374(9) 0.408(3) 0.548(5) 0.066 Uiso 1 1 d D . .
C15 C 0.3398(6) 0.5045(3) 0.5659(3) 0.0246(12) Uani 1 1 d . . .
C16 C 0.1991(5) 0.5115(3) 0.5590(3) 0.0194(11) Uani 1 1 d D . .
H16 H 0.165(6) 0.553(2) 0.567(3) 0.022(18) Uiso 1 1 d D . .
C17 C 0.1004(5) 0.4639(3) 0.5425(2) 0.0228(10) Uani 1 1 d . A .
C18 C 0.1224(6) 0.3983(3) 0.5290(3) 0.0235(11) Uani 1 1 d D . .
H18A H 0.197(5) 0.378(3) 0.540(3) 0.028(19) Uiso 1 1 d D . .
H18B H 0.055(5) 0.374(3) 0.514(3) 0.021(17) Uiso 1 1 d D . .
C19 C 0.4216(6) 0.5641(3) 0.5893(3) 0.0240(12) Uani 1 1 d . . .
C20 C 0.5381(6) 0.5816(3) 0.5493(3) 0.0277(12) Uani 1 1 d . . .
H20A H 0.5939 0.6147 0.5692 0.042 Uiso 1 1 calc R . .
H20B H 0.5049 0.5998 0.5117 0.042 Uiso 1 1 calc R . .
H20C H 0.5904 0.5417 0.5413 0.042 Uiso 1 1 calc R . .
C21 C 0.3416(6) 0.6273(3) 0.5972(3) 0.0288(13) Uani 1 1 d . . .
H21A H 0.3047 0.6409 0.5587 0.043 Uiso 1 1 calc R . .
H21B H 0.3994 0.6625 0.6125 0.043 Uiso 1 1 calc R . .
H21C H 0.2692 0.6194 0.6254 0.043 Uiso 1 1 calc R . .
C22 C 0.4746(7) 0.5440(3) 0.6510(3) 0.0330(14) Uani 1 1 d . . .
H22A H 0.5284 0.5802 0.6673 0.049 Uiso 1 1 calc R . .
H22B H 0.5292 0.5040 0.6472 0.049 Uiso 1 1 calc R . .
H22C H 0.3999 0.5350 0.6777 0.049 Uiso 1 1 calc R . .
C23 C -0.0457(5) 0.4896(3) 0.5383(3) 0.0236(12) Uani 1 1 d D . .
C24 C -0.0542(11) 0.5516(5) 0.4984(6) 0.045(4) Uani 0.610(16) 1 d PD A 1
H24A H -0.1464 0.5585 0.4860 0.067 Uiso 0.610(16) 1 calc PR A 1
H24B H 0.0018 0.5454 0.4632 0.067 Uiso 0.610(16) 1 calc PR A 1
H24C H -0.0234 0.5905 0.5208 0.067 Uiso 0.610(16) 1 calc PR A 1
C25 C -0.1419(11) 0.4395(5) 0.5100(6) 0.040(3) Uani 0.610(16) 1 d PDU A 1
H25A H -0.2300 0.4596 0.5064 0.060 Uiso 0.610(16) 1 calc PR A 1
H25B H -0.1475 0.3999 0.5352 0.060 Uiso 0.610(16) 1 calc PR A 1
H25C H -0.1095 0.4270 0.4704 0.060 Uiso 0.610(16) 1 calc PR A 1
C26 C -0.0944(12) 0.5057(9) 0.5998(5) 0.075(8) Uani 0.610(16) 1 d PD A 1
H26A H -0.0899 0.4659 0.6247 0.112 Uiso 0.610(16) 1 calc PR A 1
H26B H -0.1863 0.5213 0.5976 0.112 Uiso 0.610(16) 1 calc PR A 1
H26C H -0.0386 0.5406 0.6171 0.112 Uiso 0.610(16) 1 calc PR A 1
C24' C -0.1160(18) 0.4667(11) 0.4845(7) 0.039(4) Uiso 0.390(16) 1 d PDU A 2
H24D H -0.0663 0.4802 0.4490 0.059 Uiso 0.390(16) 1 calc PR A 2
H24E H -0.2048 0.4865 0.4834 0.059 Uiso 0.390(16) 1 calc PR A 2
H24F H -0.1237 0.4183 0.4854 0.059 Uiso 0.390(16) 1 calc PR A 2
C25' C -0.1145(17) 0.4617(9) 0.5947(7) 0.032(4) Uiso 0.390(16) 1 d PD A 2
H25D H -0.1129 0.4131 0.5935 0.048 Uiso 0.390(16) 1 calc PR A 2
H25E H -0.2067 0.4771 0.5960 0.048 Uiso 0.390(16) 1 calc PR A 2
H25F H -0.0675 0.4773 0.6302 0.048 Uiso 0.390(16) 1 calc PR A 2
C26' C -0.0555(19) 0.5655(6) 0.5439(9) 0.037(5) Uiso 0.390(16) 1 d PD A 2
H26D H -0.1440 0.5800 0.5315 0.055 Uiso 0.390(16) 1 calc PR A 2
H26E H 0.0115 0.5863 0.5184 0.055 Uiso 0.390(16) 1 calc PR A 2
H26F H -0.0402 0.5785 0.5854 0.055 Uiso 0.390(16) 1 calc PR A 2
C27 C 0.6056(6) 0.5603(3) 0.3908(3) 0.0233(11) Uani 1 1 d D . .
H27A H 0.682(5) 0.538(4) 0.389(3) 0.027(17) Uiso 1 1 d D . .
H27B H 0.545(6) 0.546(4) 0.417(3) 0.032 Uiso 1 1 d D . .
C28 C 0.5829(5) 0.6183(3) 0.3609(3) 0.0223(11) Uani 1 1 d . . .
C29 C 0.4572(6) 0.6505(3) 0.3589(3) 0.0219(11) Uani 1 1 d D . .
H29 H 0.460(7) 0.686(3) 0.334(3) 0.023(17) Uiso 1 1 d D . .
C30 C 0.3427(6) 0.6436(3) 0.3986(3) 0.0208(11) Uani 1 1 d . . .
C31 C 0.3042(5) 0.5834(3) 0.4247(3) 0.0194(11) Uani 1 1 d D . .
H31 H 0.234(6) 0.587(4) 0.452(3) 0.023 Uiso 1 1 d D . .
C32 C 0.6955(5) 0.6502(3) 0.3246(3) 0.0242(12) Uani 1 1 d . . .
C33 C 0.8227(6) 0.6092(4) 0.3240(3) 0.0377(16) Uani 1 1 d . . .
H33A H 0.8538 0.6026 0.3649 0.056 Uiso 1 1 calc R . .
H33B H 0.8909 0.6326 0.3011 0.056 Uiso 1 1 calc R . .
H33C H 0.8052 0.5660 0.3056 0.056 Uiso 1 1 calc R . .
C34 C 0.6551(7) 0.6614(4) 0.2597(3) 0.0391(16) Uani 1 1 d . . .
H34A H 0.7263 0.6848 0.2388 0.059 Uiso 1 1 calc R . .
H34B H 0.5738 0.6880 0.2584 0.059 Uiso 1 1 calc R . .
H34C H 0.6393 0.6185 0.2405 0.059 Uiso 1 1 calc R . .
C35 C 0.7284(7) 0.7171(3) 0.3537(3) 0.0377(15) Uani 1 1 d . . .
H35A H 0.7551 0.7099 0.3951 0.057 Uiso 1 1 calc R . .
H35B H 0.6499 0.7458 0.3526 0.057 Uiso 1 1 calc R . .
H35C H 0.8011 0.7384 0.3319 0.057 Uiso 1 1 calc R . .
C36 C 0.2650(6) 0.7100(3) 0.4085(3) 0.0225(11) Uani 1 1 d . . .
C37 C 0.2266(7) 0.7439(3) 0.3501(3) 0.0347(14) Uani 1 1 d . . .
H37A H 0.1815 0.7859 0.3588 0.052 Uiso 1 1 calc R . .
H37B H 0.1670 0.7149 0.3275 0.052 Uiso 1 1 calc R . .
H37C H 0.3067 0.7526 0.3266 0.052 Uiso 1 1 calc R . .
C38 C 0.3569(7) 0.7566(3) 0.4446(3) 0.0351(14) Uani 1 1 d . . .
H38A H 0.3803 0.7355 0.4824 0.053 Uiso 1 1 calc R . .
H38B H 0.3107 0.7985 0.4524 0.053 Uiso 1 1 calc R . .
H38C H 0.4377 0.7655 0.4217 0.053 Uiso 1 1 calc R . .
C39 C 0.1359(6) 0.7007(3) 0.4438(3) 0.0301(13) Uani 1 1 d . . .
H39A H 0.0739 0.6736 0.4206 0.045 Uiso 1 1 calc R . .
H39B H 0.0960 0.7441 0.4518 0.045 Uiso 1 1 calc R . .
H39C H 0.1554 0.6785 0.4816 0.045 Uiso 1 1 calc R . .
O1 O 0.2700(4) 0.5715(2) 0.25447(18) 0.0245(8) Uani 1 1 d . . .
C40 C 0.1329(6) 0.5933(3) 0.2581(3) 0.0267(12) Uani 1 1 d . . .
H40A H 0.1151 0.6137 0.2974 0.032 Uiso 1 1 calc R . .
H40B H 0.0720 0.5553 0.2527 0.032 Uiso 1 1 calc R . .
C41 C 0.1128(7) 0.6440(3) 0.2087(3) 0.0337(14) Uani 1 1 d . . .
H41A H 0.0629 0.6830 0.2234 0.040 Uiso 1 1 calc R . .
H41B H 0.0644 0.6243 0.1747 0.040 Uiso 1 1 calc R . .
C42 C 0.2539(7) 0.6634(3) 0.1908(3) 0.0325(14) Uani 1 1 d . . .
H42A H 0.2581 0.6783 0.1489 0.039 Uiso 1 1 calc R . .
H42B H 0.2899 0.6986 0.2170 0.039 Uiso 1 1 calc R . .
C43 C 0.3258(6) 0.5987(3) 0.1996(3) 0.0273(12) Uani 1 1 d . . .
H43A H 0.3100 0.5684 0.1657 0.033 Uiso 1 1 calc R . .
H43B H 0.4225 0.6060 0.2038 0.033 Uiso 1 1 calc R . .
O2 O 0.4853(4) 0.4786(2) 0.25637(17) 0.0243(9) Uani 1 1 d D . .
C44 C 0.3965(9) 0.4362(6) 0.2226(5) 0.027(2) Uani 0.72(3) 1 d PDU B 1
H44C H 0.3933 0.4497 0.1803 0.032 Uiso 0.72(3) 1 calc PR B 1
H44D H 0.3056 0.4373 0.2393 0.032 Uiso 0.72(3) 1 calc PR B 1
C45 C 0.4580(18) 0.3678(5) 0.2295(9) 0.054(4) Uani 0.72(3) 1 d PDU B 1
H45C H 0.4123 0.3429 0.2614 0.065 Uiso 0.72(3) 1 calc PR B 1
H45D H 0.4491 0.3425 0.1919 0.065 Uiso 0.72(3) 1 calc PR B 1
C46 C 0.5980(12) 0.3764(5) 0.2444(8) 0.049(3) Uani 0.72(3) 1 d PDU B 1
H46C H 0.6550 0.3606 0.2114 0.058 Uiso 0.72(3) 1 calc PR B 1
H46D H 0.6207 0.3512 0.2808 0.058 Uiso 0.72(3) 1 calc PR B 1
C47 C 0.6174(8) 0.4512(5) 0.2545(6) 0.028(3) Uani 0.72(3) 1 d PDU B 1
H47A H 0.6645 0.4595 0.2925 0.034 Uiso 0.72(3) 1 calc PR B 1
H47B H 0.6692 0.4711 0.2216 0.034 Uiso 0.72(3) 1 calc PR B 1
C44' C 0.399(2) 0.4241(11) 0.2361(15) 0.027(7) Uiso 0.28(3) 1 d PDU B 2
H44A H 0.3383 0.4398 0.2046 0.033 Uiso 0.28(3) 1 calc PR B 2
H44B H 0.3459 0.4069 0.2697 0.033 Uiso 0.28(3) 1 calc PR B 2
C45' C 0.490(3) 0.3697(12) 0.2118(15) 0.035(7) Uiso 0.28(3) 1 d PDU B 2
H45A H 0.4731 0.3272 0.2326 0.041 Uiso 0.28(3) 1 calc PR B 2
H45B H 0.4746 0.3633 0.1687 0.041 Uiso 0.28(3) 1 calc PR B 2
C46' C 0.624(2) 0.3915(15) 0.2224(13) 0.039(6) Uiso 0.28(3) 1 d PDU B 2
H46A H 0.6653 0.4074 0.1850 0.046 Uiso 0.28(3) 1 calc PR B 2
H46B H 0.6787 0.3547 0.2384 0.046 Uiso 0.28(3) 1 calc PR B 2
C47' C 0.6151(16) 0.4482(11) 0.2679(13) 0.011(6) Uiso 0.28(3) 1 d PDU B 2
H47C H 0.6199 0.4309 0.3091 0.014 Uiso 0.28(3) 1 calc PR B 2
H47D H 0.6875 0.4807 0.2619 0.014 Uiso 0.28(3) 1 calc PR B 2


_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
Lu1 C1 2.339(5) . ?
Lu1 C5 2.365(5) . ?
Lu1 C31 2.418(5) . ?
Lu1 C3 2.553(6) . ?
Lu1 C2 2.605(6) . ?
Lu1 C16 2.649(6) . ?
Lu1 C17 2.656(5) . ?
Lu1 C4 2.660(6) . ?
Lu1 C14 2.679(6) . ?
Lu1 C18 2.684(6) . ?
Lu1 C15 2.747(6) . ?
Lu1 Lu2 3.0794(4) . ?
Lu2 C31 2.350(6) . ?
Lu2 O2 2.352(4) . ?
Lu2 O1 2.380(4) . ?
Lu2 C5 2.435(5) . ?
Lu2 C1 2.487(5) . ?
Lu2 C29 2.540(6) . ?
Lu2 C27 2.551(6) . ?
Lu2 C30 2.668(6) . ?
Lu2 C28 2.678(6) . ?
C1 C2 1.388(8) . ?
C2 C3 1.417(8) . ?
C2 C6 1.564(7) . ?
C3 C4 1.452(8) . ?
C4 C5 1.386(8) . ?
C4 C10 1.548(8) . ?
C6 C7 1.530(9) . ?
C6 C8 1.535(9) . ?
C6 C9 1.549(8) . ?
C10 C11 1.534(8) . ?
C10 C12 1.539(8) . ?
C10 C13 1.543(8) . ?
C14 C15 1.392(8) . ?
C15 C16 1.433(8) . ?
C15 C19 1.549(8) . ?
C16 C17 1.431(8) . ?
C17 C18 1.373(9) . ?
C17 C23 1.564(7) . ?
C19 C21 1.517(9) . ?
C19 C20 1.520(8) . ?
C19 C22 1.539(8) . ?
C23 C24' 1.475(12) . ?
C23 C26 1.501(10) . ?
C23 C26' 1.538(12) . ?
C23 C25 1.538(10) . ?
C23 C24 1.540(10) . ?
C23 C25' 1.550(12) . ?
C27 C28 1.367(8) . ?
C28 C29 1.424(8) . ?
C28 C32 1.539(8) . ?
C29 C30 1.465(8) . ?
C30 C31 1.402(7) . ?
C30 C36 1.567(7) . ?
C32 C33 1.525(8) . ?
C32 C34 1.529(9) . ?
C32 C35 1.536(9) . ?
C36 C37 1.529(8) . ?
C36 C39 1.536(8) . ?
C36 C38 1.549(9) . ?
O1 C40 1.453(7) . ?
O1 C43 1.461(7) . ?
C40 C41 1.522(8) . ?
C41 C42 1.529(9) . ?
C42 C43 1.505(9) . ?
O2 C47 1.443(9) . ?
O2 C44 1.452(8) . ?
O2 C47' 1.468(14) . ?
O2 C44' 1.472(14) . ?
C44 C45 1.520(12) . ?
C45 C46 1.461(15) . ?
C46 C47 1.539(12) . ?
C44' C45' 1.528(16) . ?
C45' C46' 1.44(2) . ?
C46' C47' 1.535(16) . ?

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
C1 Lu1 C5 78.19(18) . . ?
C1 Lu1 C31 93.33(19) . . ?
C5 Lu1 C31 79.4(2) . . ?
C1 Lu1 C3 60.27(18) . . ?
C5 Lu1 C3 60.3(2) . . ?
C31 Lu1 C3 134.46(19) . . ?
C1 Lu1 C2 32.04(18) . . ?
C5 Lu1 C2 76.70(18) . . ?
C31 Lu1 C2 123.61(18) . . ?
C3 Lu1 C2 31.86(18) . . ?
C1 Lu1 C16 142.61(18) . . ?
C5 Lu1 C16 138.22(17) . . ?
C31 Lu1 C16 87.58(19) . . ?
C3 Lu1 C16 136.45(17) . . ?
C2 Lu1 C16 140.36(16) . . ?
C1 Lu1 C17 154.00(18) . . ?
C5 Lu1 C17 118.48(16) . . ?
C31 Lu1 C17 108.7(2) . . ?
C3 Lu1 C17 108.64(19) . . ?
C2 Lu1 C17 127.59(18) . . ?
C16 Lu1 C17 31.30(17) . . ?
C1 Lu1 C4 76.39(18) . . ?
C5 Lu1 C4 31.32(19) . . ?
C31 Lu1 C4 110.68(19) . . ?
C3 Lu1 C4 32.28(18) . . ?
C2 Lu1 C4 58.73(17) . . ?
C16 Lu1 C4 137.59(17) . . ?
C17 Lu1 C4 107.01(17) . . ?
C1 Lu1 C14 88.20(19) . . ?
C5 Lu1 C14 165.54(18) . . ?
C31 Lu1 C14 106.55(18) . . ?
C3 Lu1 C14 108.67(17) . . ?
C2 Lu1 C14 89.19(17) . . ?
C16 Lu1 C14 56.08(17) . . ?
C17 Lu1 C14 72.73(17) . . ?
C4 Lu1 C14 140.25(18) . . ?
C1 Lu1 C18 127.44(18) . . ?
C5 Lu1 C18 113.32(18) . . ?
C31 Lu1 C18 138.41(19) . . ?
C3 Lu1 C18 80.83(18) . . ?
C2 Lu1 C18 97.98(18) . . ?
C16 Lu1 C18 55.92(17) . . ?
C17 Lu1 C18 29.80(18) . . ?
C4 Lu1 C18 89.27(18) . . ?
C14 Lu1 C18 71.32(18) . . ?
C1 Lu1 C15 111.91(18) . . ?
C5 Lu1 C15 163.70(19) . . ?
C31 Lu1 C15 87.09(19) . . ?
C3 Lu1 C15 135.56(18) . . ?
C2 Lu1 C15 118.80(17) . . ?
C16 Lu1 C15 30.74(16) . . ?
C17 Lu1 C15 57.55(17) . . ?
C4 Lu1 C15 160.39(19) . . ?
C14 Lu1 C15 29.69(16) . . ?
C18 Lu1 C15 71.51(18) . . ?
C1 Lu1 Lu2 52.50(13) . . ?
C5 Lu1 Lu2 51.10(12) . . ?
C31 Lu1 Lu2 48.80(14) . . ?
C3 Lu1 Lu2 87.47(12) . . ?
C2 Lu1 Lu2 76.88(12) . . ?
C16 Lu1 Lu2 135.94(12) . . ?
C17 Lu1 Lu2 153.45(13) . . ?
C4 Lu1 Lu2 75.24(13) . . ?
C14 Lu1 Lu2 122.98(13) . . ?
C18 Lu1 Lu2 164.18(12) . . ?
C15 Lu1 Lu2 124.15(13) . . ?
C31 Lu2 O2 176.22(16) . . ?
C31 Lu2 O1 108.80(17) . . ?
O2 Lu2 O1 74.55(14) . . ?
C31 Lu2 C5 79.33(18) . . ?
O2 Lu2 C5 103.06(16) . . ?
O1 Lu2 C5 82.42(15) . . ?
C31 Lu2 C1 91.32(18) . . ?
O2 Lu2 C1 86.56(16) . . ?
O1 Lu2 C1 145.65(17) . . ?
C5 Lu2 C1 74.11(18) . . ?
C31 Lu2 C29 62.13(18) . . ?
O2 Lu2 C29 116.88(17) . . ?
O1 Lu2 C29 87.55(17) . . ?
C5 Lu2 C29 134.35(19) . . ?
C1 Lu2 C29 126.77(19) . . ?
C31 Lu2 C27 80.39(18) . . ?
O2 Lu2 C27 96.00(16) . . ?
O1 Lu2 C27 135.70(17) . . ?
C5 Lu2 C27 141.18(17) . . ?
C1 Lu2 C27 73.64(19) . . ?
C29 Lu2 C27 57.79(19) . . ?
C31 Lu2 C30 31.65(18) . . ?
O2 Lu2 C30 148.30(17) . . ?
O1 Lu2 C30 91.56(16) . . ?
C5 Lu2 C30 103.13(18) . . ?
C1 Lu2 C30 117.73(17) . . ?
C29 Lu2 C30 32.56(17) . . ?
C27 Lu2 C30 73.98(17) . . ?
C31 Lu2 C28 79.69(17) . . ?
O2 Lu2 C28 97.76(15) . . ?
O1 Lu2 C28 106.93(16) . . ?
C5 Lu2 C28 158.86(18) . . ?
C1 Lu2 C28 103.82(18) . . ?
C29 Lu2 C28 31.53(17) . . ?
C27 Lu2 C28 30.17(18) . . ?
C30 Lu2 C28 58.57(17) . . ?
C31 Lu2 Lu1 50.75(13) . . ?
O2 Lu2 Lu1 128.78(11) . . ?
O1 Lu2 Lu1 127.24(10) . . ?
C5 Lu2 Lu1 49.11(11) . . ?
C1 Lu2 Lu1 48.26(12) . . ?
C29 Lu2 Lu1 110.38(13) . . ?
C27 Lu2 Lu1 92.79(14) . . ?
C30 Lu2 Lu1 82.36(12) . . ?
C28 Lu2 Lu1 113.55(13) . . ?
C2 C1 Lu1 84.6(3) . . ?
C2 C1 Lu2 130.8(4) . . ?
Lu1 C1 Lu2 79.24(15) . . ?
C1 C2 C3 122.8(5) . . ?
C1 C2 C6 123.2(5) . . ?
C3 C2 C6 113.8(5) . . ?
C1 C2 Lu1 63.4(3) . . ?
C3 C2 Lu1 72.0(3) . . ?
C6 C2 Lu1 138.0(4) . . ?
C2 C3 C4 128.3(5) . . ?
C2 C3 Lu1 76.1(3) . . ?
C4 C3 Lu1 77.9(3) . . ?
C5 C4 C3 121.4(5) . . ?
C5 C4 C10 123.8(5) . . ?
C3 C4 C10 114.8(5) . . ?
C5 C4 Lu1 62.5(3) . . ?
C3 C4 Lu1 69.8(3) . . ?
C10 C4 Lu1 148.6(4) . . ?
C4 C5 Lu1 86.1(3) . . ?
C4 C5 Lu2 132.2(4) . . ?
Lu1 C5 Lu2 79.79(15) . . ?
C7 C6 C8 107.7(6) . . ?
C7 C6 C9 107.2(5) . . ?
C8 C6 C9 107.2(5) . . ?
C7 C6 C2 113.4(5) . . ?
C8 C6 C2 111.9(5) . . ?
C9 C6 C2 109.1(5) . . ?
C11 C10 C12 108.2(5) . . ?
C11 C10 C13 106.3(5) . . ?
C12 C10 C13 107.4(5) . . ?
C11 C10 C4 112.4(5) . . ?
C12 C10 C4 107.9(5) . . ?
C13 C10 C4 114.3(5) . . ?
C15 C14 Lu1 77.9(4) . . ?
C14 C15 C16 124.9(6) . . ?
C14 C15 C19 115.9(5) . . ?
C16 C15 C19 119.2(5) . . ?
C14 C15 Lu1 72.4(4) . . ?
C16 C15 Lu1 70.8(3) . . ?
C19 C15 Lu1 131.0(4) . . ?
C17 C16 C15 130.6(5) . . ?
C17 C16 Lu1 74.6(3) . . ?
C15 C16 Lu1 78.4(3) . . ?
C18 C17 C16 126.2(5) . . ?
C18 C17 C23 117.2(5) . . ?
C16 C17 C23 116.6(5) . . ?
C18 C17 Lu1 76.2(3) . . ?
C16 C17 Lu1 74.1(3) . . ?
C23 C17 Lu1 123.2(3) . . ?
C17 C18 Lu1 74.0(3) . . ?
C21 C19 C20 106.5(5) . . ?
C21 C19 C22 107.5(5) . . ?
C20 C19 C22 109.0(5) . . ?
C21 C19 C15 114.1(5) . . ?
C20 C19 C15 113.0(5) . . ?
C22 C19 C15 106.6(5) . . ?
C24' C23 C26' 110.3(12) . . ?
C26 C23 C25 108.4(7) . . ?
C26 C23 C24 109.9(8) . . ?
C25 C23 C24 105.0(7) . . ?
C24' C23 C25' 109.9(10) . . ?
C26' C23 C25' 105.4(10) . . ?
C24' C23 C17 113.5(9) . . ?
C26 C23 C17 108.9(7) . . ?
C26' C23 C17 112.7(9) . . ?
C25 C23 C17 113.7(6) . . ?
C24 C23 C17 110.9(6) . . ?
C25' C23 C17 104.6(8) . . ?
C28 C27 Lu2 80.1(4) . . ?
C27 C28 C29 123.6(5) . . ?
C27 C28 C32 119.6(5) . . ?
C29 C28 C32 116.7(5) . . ?
C27 C28 Lu2 69.8(3) . . ?
C29 C28 Lu2 68.8(3) . . ?
C32 C28 Lu2 135.8(4) . . ?
C28 C29 C30 129.7(5) . . ?
C28 C29 Lu2 79.6(3) . . ?
C30 C29 Lu2 78.5(3) . . ?
C31 C30 C29 123.7(5) . . ?
C31 C30 C36 122.8(5) . . ?
C29 C30 C36 113.5(5) . . ?
C31 C30 Lu2 61.6(3) . . ?
C29 C30 Lu2 68.9(3) . . ?
C36 C30 Lu2 151.7(4) . . ?
C30 C31 Lu2 86.8(4) . . ?
C30 C31 Lu1 166.8(5) . . ?
Lu2 C31 Lu1 80.44(18) . . ?
C33 C32 C34 107.2(5) . . ?
C33 C32 C35 107.4(5) . . ?
C34 C32 C35 109.5(6) . . ?
C33 C32 C28 113.5(5) . . ?
C34 C32 C28 111.7(5) . . ?
C35 C32 C28 107.4(5) . . ?
C37 C36 C39 106.5(5) . . ?
C37 C36 C38 109.2(5) . . ?
C39 C36 C38 108.1(5) . . ?
C37 C36 C30 112.8(5) . . ?
C39 C36 C30 113.1(5) . . ?
C38 C36 C30 107.1(5) . . ?
C40 O1 C43 107.5(4) . . ?
C40 O1 Lu2 122.2(3) . . ?
C43 O1 Lu2 127.4(3) . . ?
O1 C40 C41 106.8(5) . . ?
C40 C41 C42 103.8(5) . . ?
C43 C42 C41 101.1(5) . . ?
O1 C43 C42 104.5(5) . . ?
C47 O2 C44 109.2(6) . . ?
C47' O2 C44' 105.4(13) . . ?
C47 O2 Lu2 125.5(6) . . ?
C44 O2 Lu2 114.9(4) . . ?
C47' O2 Lu2 114.9(10) . . ?
C44' O2 Lu2 109.7(11) . . ?
O2 C44 C45 103.3(8) . . ?
C46 C45 C44 108.0(8) . . ?
C45 C46 C47 105.8(7) . . ?
O2 C47 C46 105.2(7) . . ?
O2 C44' C45' 107.1(13) . . ?
C46' C45' C44' 106.5(12) . . ?
C45' C46' C47' 106.2(13) . . ?
O2 C47' C46' 104.3(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Lu1 Lu2 C31 -140.3(2) . . . . ?
C5 Lu1 Lu2 C31 113.0(2) . . . . ?
C3 Lu1 Lu2 C31 166.0(2) . . . . ?
C2 Lu1 Lu2 C31 -163.6(2) . . . . ?
C16 Lu1 Lu2 C31 -9.9(2) . . . . ?
C17 Lu1 Lu2 C31 37.1(3) . . . . ?
C4 Lu1 Lu2 C31 135.7(2) . . . . ?
C14 Lu1 Lu2 C31 -83.3(2) . . . . ?
C18 Lu1 Lu2 C31 123.8(5) . . . . ?
C15 Lu1 Lu2 C31 -47.5(2) . . . . ?
C1 Lu1 Lu2 O2 34.9(2) . . . . ?
C5 Lu1 Lu2 O2 -71.8(2) . . . . ?
C31 Lu1 Lu2 O2 175.2(2) . . . . ?
C3 Lu1 Lu2 O2 -18.81(17) . . . . ?
C2 Lu1 Lu2 O2 11.58(17) . . . . ?
C16 Lu1 Lu2 O2 165.2(2) . . . . ?
C17 Lu1 Lu2 O2 -147.7(3) . . . . ?
C4 Lu1 Lu2 O2 -49.09(17) . . . . ?
C14 Lu1 Lu2 O2 91.88(18) . . . . ?
C18 Lu1 Lu2 O2 -61.0(5) . . . . ?
C15 Lu1 Lu2 O2 127.66(19) . . . . ?
C1 Lu1 Lu2 O1 135.4(2) . . . . ?
C5 Lu1 Lu2 O1 28.7(2) . . . . ?
C31 Lu1 Lu2 O1 -84.4(2) . . . . ?
C3 Lu1 Lu2 O1 81.65(19) . . . . ?
C2 Lu1 Lu2 O1 112.03(19) . . . . ?
C16 Lu1 Lu2 O1 -94.3(2) . . . . ?
C17 Lu1 Lu2 O1 -47.2(3) . . . . ?
C4 Lu1 Lu2 O1 51.37(19) . . . . ?
C14 Lu1 Lu2 O1 -167.67(19) . . . . ?
C18 Lu1 Lu2 O1 39.5(5) . . . . ?
C15 Lu1 Lu2 O1 -131.9(2) . . . . ?
C1 Lu1 Lu2 C5 106.7(3) . . . . ?
C31 Lu1 Lu2 C5 -113.0(2) . . . . ?
C3 Lu1 Lu2 C5 53.0(2) . . . . ?
C2 Lu1 Lu2 C5 83.4(2) . . . . ?
C16 Lu1 Lu2 C5 -123.0(2) . . . . ?
C17 Lu1 Lu2 C5 -75.9(3) . . . . ?
C4 Lu1 Lu2 C5 22.7(2) . . . . ?
C14 Lu1 Lu2 C5 163.7(2) . . . . ?
C18 Lu1 Lu2 C5 10.8(5) . . . . ?
C15 Lu1 Lu2 C5 -160.5(2) . . . . ?
C5 Lu1 Lu2 C1 -106.7(3) . . . . ?
C31 Lu1 Lu2 C1 140.3(2) . . . . ?
C3 Lu1 Lu2 C1 -53.7(2) . . . . ?
C2 Lu1 Lu2 C1 -23.3(2) . . . . ?
C16 Lu1 Lu2 C1 130.3(2) . . . . ?
C17 Lu1 Lu2 C1 177.4(3) . . . . ?
C4 Lu1 Lu2 C1 -84.0(2) . . . . ?
C14 Lu1 Lu2 C1 57.0(2) . . . . ?
C18 Lu1 Lu2 C1 -95.9(5) . . . . ?
C15 Lu1 Lu2 C1 92.7(2) . . . . ?
C1 Lu1 Lu2 C29 -121.6(2) . . . . ?
C5 Lu1 Lu2 C29 131.7(2) . . . . ?
C31 Lu1 Lu2 C29 18.6(2) . . . . ?
C3 Lu1 Lu2 C29 -175.35(19) . . . . ?
C2 Lu1 Lu2 C29 -144.96(19) . . . . ?
C16 Lu1 Lu2 C29 8.7(2) . . . . ?
C17 Lu1 Lu2 C29 55.8(3) . . . . ?
C4 Lu1 Lu2 C29 154.37(18) . . . . ?
C14 Lu1 Lu2 C29 -64.7(2) . . . . ?
C18 Lu1 Lu2 C29 142.5(5) . . . . ?
C15 Lu1 Lu2 C29 -28.9(2) . . . . ?
C1 Lu1 Lu2 C27 -65.1(2) . . . . ?
C5 Lu1 Lu2 C27 -171.8(2) . . . . ?
C31 Lu1 Lu2 C27 75.2(2) . . . . ?
C3 Lu1 Lu2 C27 -118.80(18) . . . . ?
C2 Lu1 Lu2 C27 -88.41(18) . . . . ?
C16 Lu1 Lu2 C27 65.3(2) . . . . ?
C17 Lu1 Lu2 C27 112.3(3) . . . . ?
C4 Lu1 Lu2 C27 -149.08(18) . . . . ?
C14 Lu1 Lu2 C27 -8.11(19) . . . . ?
C18 Lu1 Lu2 C27 -161.0(5) . . . . ?
C15 Lu1 Lu2 C27 27.7(2) . . . . ?
C1 Lu1 Lu2 C30 -138.5(2) . . . . ?
C5 Lu1 Lu2 C30 114.8(2) . . . . ?
C31 Lu1 Lu2 C30 1.8(2) . . . . ?
C3 Lu1 Lu2 C30 167.78(17) . . . . ?
C2 Lu1 Lu2 C30 -161.83(17) . . . . ?
C16 Lu1 Lu2 C30 -8.2(2) . . . . ?
C17 Lu1 Lu2 C30 38.9(3) . . . . ?
C4 Lu1 Lu2 C30 137.50(18) . . . . ?
C14 Lu1 Lu2 C30 -81.53(18) . . . . ?
C18 Lu1 Lu2 C30 125.6(5) . . . . ?
C15 Lu1 Lu2 C30 -45.75(19) . . . . ?
C1 Lu1 Lu2 C28 -87.7(2) . . . . ?
C5 Lu1 Lu2 C28 165.6(2) . . . . ?
C31 Lu1 Lu2 C28 52.5(2) . . . . ?
C3 Lu1 Lu2 C28 -141.44(18) . . . . ?
C2 Lu1 Lu2 C28 -111.05(18) . . . . ?
C16 Lu1 Lu2 C28 42.6(2) . . . . ?
C17 Lu1 Lu2 C28 89.7(3) . . . . ?
C4 Lu1 Lu2 C28 -171.72(18) . . . . ?
C14 Lu1 Lu2 C28 -30.76(19) . . . . ?
C18 Lu1 Lu2 C28 176.4(5) . . . . ?
C15 Lu1 Lu2 C28 5.03(19) . . . . ?
C5 Lu1 C1 C2 -83.8(3) . . . . ?
C31 Lu1 C1 C2 -162.2(3) . . . . ?
C3 Lu1 C1 C2 -21.4(3) . . . . ?
C16 Lu1 C1 C2 107.5(4) . . . . ?
C17 Lu1 C1 C2 49.3(6) . . . . ?
C4 Lu1 C1 C2 -51.7(3) . . . . ?
C14 Lu1 C1 C2 91.4(3) . . . . ?
C18 Lu1 C1 C2 26.7(4) . . . . ?
C15 Lu1 C1 C2 109.6(3) . . . . ?
Lu2 Lu1 C1 C2 -133.4(4) . . . . ?
C5 Lu1 C1 Lu2 49.60(18) . . . . ?
C31 Lu1 C1 Lu2 -28.80(17) . . . . ?
C3 Lu1 C1 Lu2 112.0(2) . . . . ?
C2 Lu1 C1 Lu2 133.4(4) . . . . ?
C16 Lu1 C1 Lu2 -119.2(2) . . . . ?
C17 Lu1 C1 Lu2 -177.4(3) . . . . ?
C4 Lu1 C1 Lu2 81.68(17) . . . . ?
C14 Lu1 C1 Lu2 -135.28(16) . . . . ?
C18 Lu1 C1 Lu2 160.04(16) . . . . ?
C15 Lu1 C1 Lu2 -117.00(17) . . . . ?
C31 Lu2 C1 C2 102.8(5) . . . . ?
O2 Lu2 C1 C2 -80.4(5) . . . . ?
O1 Lu2 C1 C2 -24.5(6) . . . . ?
C5 Lu2 C1 C2 24.2(5) . . . . ?
C29 Lu2 C1 C2 158.2(5) . . . . ?
C27 Lu2 C1 C2 -177.7(5) . . . . ?
C30 Lu2 C1 C2 121.0(5) . . . . ?
C28 Lu2 C1 C2 -177.5(5) . . . . ?
Lu1 Lu2 C1 C2 73.1(5) . . . . ?
C31 Lu2 C1 Lu1 29.68(17) . . . . ?
O2 Lu2 C1 Lu1 -153.45(15) . . . . ?
O1 Lu2 C1 Lu1 -97.6(3) . . . . ?
C5 Lu2 C1 Lu1 -48.83(16) . . . . ?
C29 Lu2 C1 Lu1 85.2(2) . . . . ?
C27 Lu2 C1 Lu1 109.26(19) . . . . ?
C30 Lu2 C1 Lu1 47.9(2) . . . . ?
C28 Lu2 C1 Lu1 109.39(17) . . . . ?
Lu1 C1 C2 C3 42.8(5) . . . . ?
Lu2 C1 C2 C3 -27.9(8) . . . . ?
Lu1 C1 C2 C6 -131.7(5) . . . . ?
Lu2 C1 C2 C6 157.5(4) . . . . ?
Lu2 C1 C2 Lu1 -70.7(4) . . . . ?
C5 Lu1 C2 C1 88.9(3) . . . . ?
C31 Lu1 C2 C1 21.5(4) . . . . ?
C3 Lu1 C2 C1 143.1(5) . . . . ?
C16 Lu1 C2 C1 -114.8(4) . . . . ?
C17 Lu1 C2 C1 -155.2(3) . . . . ?
C4 Lu1 C2 C1 116.8(4) . . . . ?
C14 Lu1 C2 C1 -87.9(3) . . . . ?
C18 Lu1 C2 C1 -158.9(3) . . . . ?
C15 Lu1 C2 C1 -85.7(4) . . . . ?
Lu2 Lu1 C2 C1 36.3(3) . . . . ?
C1 Lu1 C2 C3 -143.1(5) . . . . ?
C5 Lu1 C2 C3 -54.2(3) . . . . ?
C31 Lu1 C2 C3 -121.6(3) . . . . ?
C16 Lu1 C2 C3 102.1(4) . . . . ?
C17 Lu1 C2 C3 61.7(4) . . . . ?
C4 Lu1 C2 C3 -26.3(3) . . . . ?
C14 Lu1 C2 C3 129.0(3) . . . . ?
C18 Lu1 C2 C3 58.0(3) . . . . ?
C15 Lu1 C2 C3 131.2(3) . . . . ?
Lu2 Lu1 C2 C3 -106.8(3) . . . . ?
C1 Lu1 C2 C6 111.0(7) . . . . ?
C5 Lu1 C2 C6 -160.1(6) . . . . ?
C31 Lu1 C2 C6 132.6(6) . . . . ?
C3 Lu1 C2 C6 -105.9(7) . . . . ?
C16 Lu1 C2 C6 -3.7(7) . . . . ?
C17 Lu1 C2 C6 -44.2(7) . . . . ?
C4 Lu1 C2 C6 -132.1(6) . . . . ?
C14 Lu1 C2 C6 23.1(6) . . . . ?
C18 Lu1 C2 C6 -47.9(6) . . . . ?
C15 Lu1 C2 C6 25.3(6) . . . . ?
Lu2 Lu1 C2 C6 147.3(6) . . . . ?
C1 C2 C3 C4 22.3(9) . . . . ?
C6 C2 C3 C4 -162.7(6) . . . . ?
Lu1 C2 C3 C4 61.9(6) . . . . ?
C1 C2 C3 Lu1 -39.7(5) . . . . ?
C6 C2 C3 Lu1 135.3(4) . . . . ?
C1 Lu1 C3 C2 21.5(3) . . . . ?
C5 Lu1 C3 C2 114.6(3) . . . . ?
C31 Lu1 C3 C2 83.7(4) . . . . ?
C16 Lu1 C3 C2 -115.1(3) . . . . ?
C17 Lu1 C3 C2 -132.6(3) . . . . ?
C4 Lu1 C3 C2 134.9(5) . . . . ?
C14 Lu1 C3 C2 -55.1(3) . . . . ?
C18 Lu1 C3 C2 -121.7(3) . . . . ?
C15 Lu1 C3 C2 -70.3(4) . . . . ?
Lu2 Lu1 C3 C2 68.9(3) . . . . ?
C1 Lu1 C3 C4 -113.4(4) . . . . ?
C5 Lu1 C3 C4 -20.2(3) . . . . ?
C31 Lu1 C3 C4 -51.2(4) . . . . ?
C2 Lu1 C3 C4 -134.9(5) . . . . ?
C16 Lu1 C3 C4 110.0(3) . . . . ?
C17 Lu1 C3 C4 92.5(3) . . . . ?
C14 Lu1 C3 C4 170.0(3) . . . . ?
C18 Lu1 C3 C4 103.4(3) . . . . ?
C15 Lu1 C3 C4 154.8(3) . . . . ?
Lu2 Lu1 C3 C4 -65.9(3) . . . . ?
C2 C3 C4 C5 -24.2(9) . . . . ?
Lu1 C3 C4 C5 36.9(5) . . . . ?
C2 C3 C4 C10 152.6(6) . . . . ?
Lu1 C3 C4 C10 -146.3(5) . . . . ?
C2 C3 C4 Lu1 -61.2(6) . . . . ?
C1 Lu1 C4 C5 -89.6(3) . . . . ?
C31 Lu1 C4 C5 -1.1(4) . . . . ?
C3 Lu1 C4 C5 -144.7(5) . . . . ?
C2 Lu1 C4 C5 -118.7(4) . . . . ?
C16 Lu1 C4 C5 109.1(3) . . . . ?
C17 Lu1 C4 C5 117.2(3) . . . . ?
C14 Lu1 C4 C5 -159.6(3) . . . . ?
C18 Lu1 C4 C5 141.5(3) . . . . ?
C15 Lu1 C4 C5 152.7(5) . . . . ?
Lu2 Lu1 C4 C5 -35.3(3) . . . . ?
C1 Lu1 C4 C3 55.1(3) . . . . ?
C5 Lu1 C4 C3 144.7(5) . . . . ?
C31 Lu1 C4 C3 143.5(3) . . . . ?
C2 Lu1 C4 C3 26.0(3) . . . . ?
C16 Lu1 C4 C3 -106.2(4) . . . . ?
C17 Lu1 C4 C3 -98.1(3) . . . . ?
C14 Lu1 C4 C3 -14.9(5) . . . . ?
C18 Lu1 C4 C3 -73.8(3) . . . . ?
C15 Lu1 C4 C3 -62.6(6) . . . . ?
Lu2 Lu1 C4 C3 109.4(3) . . . . ?
C1 Lu1 C4 C10 159.9(8) . . . . ?
C5 Lu1 C4 C10 -110.6(9) . . . . ?
C31 Lu1 C4 C10 -111.7(8) . . . . ?
C3 Lu1 C4 C10 104.8(9) . . . . ?
C2 Lu1 C4 C10 130.7(8) . . . . ?
C16 Lu1 C4 C10 -1.4(9) . . . . ?
C17 Lu1 C4 C10 6.6(8) . . . . ?
C14 Lu1 C4 C10 89.9(8) . . . . ?
C18 Lu1 C4 C10 30.9(8) . . . . ?
C15 Lu1 C4 C10 42.2(11) . . . . ?
Lu2 Lu1 C4 C10 -145.9(8) . . . . ?
C3 C4 C5 Lu1 -39.5(5) . . . . ?
C10 C4 C5 Lu1 144.0(5) . . . . ?
C3 C4 C5 Lu2 33.0(8) . . . . ?
C10 C4 C5 Lu2 -143.5(4) . . . . ?
Lu1 C4 C5 Lu2 72.5(4) . . . . ?
C1 Lu1 C5 C4 83.2(3) . . . . ?
C31 Lu1 C5 C4 178.9(3) . . . . ?
C3 Lu1 C5 C4 20.8(3) . . . . ?
C2 Lu1 C5 C4 50.4(3) . . . . ?
C16 Lu1 C5 C4 -107.0(4) . . . . ?
C17 Lu1 C5 C4 -75.4(4) . . . . ?
C14 Lu1 C5 C4 63.3(8) . . . . ?
C18 Lu1 C5 C4 -42.7(4) . . . . ?
C15 Lu1 C5 C4 -146.8(6) . . . . ?
Lu2 Lu1 C5 C4 134.1(4) . . . . ?
C1 Lu1 C5 Lu2 -50.93(17) . . . . ?
C31 Lu1 C5 Lu2 44.80(17) . . . . ?
C3 Lu1 C5 Lu2 -113.3(2) . . . . ?
C2 Lu1 C5 Lu2 -83.74(17) . . . . ?
C16 Lu1 C5 Lu2 118.9(2) . . . . ?
C17 Lu1 C5 Lu2 150.46(16) . . . . ?
C4 Lu1 C5 Lu2 -134.1(4) . . . . ?
C14 Lu1 C5 Lu2 -70.9(8) . . . . ?
C18 Lu1 C5 Lu2 -176.81(15) . . . . ?
C15 Lu1 C5 Lu2 79.1(6) . . . . ?
C31 Lu2 C5 C4 -121.7(5) . . . . ?
O2 Lu2 C5 C4 55.3(5) . . . . ?
O1 Lu2 C5 C4 127.5(5) . . . . ?
C1 Lu2 C5 C4 -27.2(5) . . . . ?
C29 Lu2 C5 C4 -153.5(5) . . . . ?
C27 Lu2 C5 C4 -62.0(6) . . . . ?
C30 Lu2 C5 C4 -142.7(5) . . . . ?
C28 Lu2 C5 C4 -114.5(6) . . . . ?
Lu1 Lu2 C5 C4 -75.2(5) . . . . ?
C31 Lu2 C5 Lu1 -46.49(17) . . . . ?
O2 Lu2 C5 Lu1 130.52(14) . . . . ?
O1 Lu2 C5 Lu1 -157.34(17) . . . . ?
C1 Lu2 C5 Lu1 47.99(16) . . . . ?
C29 Lu2 C5 Lu1 -78.3(3) . . . . ?
C27 Lu2 C5 Lu1 13.2(4) . . . . ?
C30 Lu2 C5 Lu1 -67.50(18) . . . . ?
C28 Lu2 C5 Lu1 -39.3(5) . . . . ?
C1 C2 C6 C7 -4.4(8) . . . . ?
C3 C2 C6 C7 -179.4(6) . . . . ?
Lu1 C2 C6 C7 -90.2(7) . . . . ?
C1 C2 C6 C8 117.8(6) . . . . ?
C3 C2 C6 C8 -57.2(7) . . . . ?
Lu1 C2 C6 C8 32.0(8) . . . . ?
C1 C2 C6 C9 -123.8(6) . . . . ?
C3 C2 C6 C9 61.3(7) . . . . ?
Lu1 C2 C6 C9 150.5(5) . . . . ?
C5 C4 C10 C11 -19.1(8) . . . . ?
C3 C4 C10 C11 164.2(5) . . . . ?
Lu1 C4 C10 C11 72.7(9) . . . . ?
C5 C4 C10 C12 100.2(6) . . . . ?
C3 C4 C10 C12 -76.5(6) . . . . ?
Lu1 C4 C10 C12 -168.0(6) . . . . ?
C5 C4 C10 C13 -140.4(6) . . . . ?
C3 C4 C10 C13 42.9(7) . . . . ?
Lu1 C4 C10 C13 -48.6(9) . . . . ?
C1 Lu1 C14 C15 144.0(4) . . . . ?
C5 Lu1 C14 C15 163.5(7) . . . . ?
C31 Lu1 C14 C15 51.1(4) . . . . ?
C3 Lu1 C14 C15 -158.3(3) . . . . ?
C2 Lu1 C14 C15 176.1(4) . . . . ?
C16 Lu1 C14 C15 -24.3(3) . . . . ?
C17 Lu1 C14 C15 -53.9(4) . . . . ?
C4 Lu1 C14 C15 -149.9(3) . . . . ?
C18 Lu1 C14 C15 -85.2(4) . . . . ?
Lu2 Lu1 C14 C15 102.3(3) . . . . ?
Lu1 C14 C15 C16 50.2(6) . . . . ?
Lu1 C14 C15 C19 -127.7(5) . . . . ?
C1 Lu1 C15 C14 -39.3(4) . . . . ?
C5 Lu1 C15 C14 -165.4(5) . . . . ?
C31 Lu1 C15 C14 -131.7(4) . . . . ?
C3 Lu1 C15 C14 30.0(5) . . . . ?
C2 Lu1 C15 C14 -4.5(4) . . . . ?
C16 Lu1 C15 C14 138.1(6) . . . . ?
C17 Lu1 C15 C14 113.9(4) . . . . ?
C4 Lu1 C15 C14 72.7(6) . . . . ?
C18 Lu1 C15 C14 84.5(4) . . . . ?
Lu2 Lu1 C15 C14 -97.9(4) . . . . ?
C1 Lu1 C15 C16 -177.4(3) . . . . ?
C5 Lu1 C15 C16 56.5(8) . . . . ?
C31 Lu1 C15 C16 90.2(4) . . . . ?
C3 Lu1 C15 C16 -108.1(4) . . . . ?
C2 Lu1 C15 C16 -142.6(3) . . . . ?
C17 Lu1 C15 C16 -24.3(3) . . . . ?
C4 Lu1 C15 C16 -65.5(7) . . . . ?
C14 Lu1 C15 C16 -138.1(6) . . . . ?
C18 Lu1 C15 C16 -53.6(3) . . . . ?
Lu2 Lu1 C15 C16 123.9(3) . . . . ?
C1 Lu1 C15 C19 70.1(5) . . . . ?
C5 Lu1 C15 C19 -56.0(9) . . . . ?
C31 Lu1 C15 C19 -22.3(5) . . . . ?
C3 Lu1 C15 C19 139.5(5) . . . . ?
C2 Lu1 C15 C19 104.9(5) . . . . ?
C16 Lu1 C15 C19 -112.4(7) . . . . ?
C17 Lu1 C15 C19 -136.7(6) . . . . ?
C4 Lu1 C15 C19 -177.9(5) . . . . ?
C14 Lu1 C15 C19 109.4(6) . . . . ?
C18 Lu1 C15 C19 -166.0(6) . . . . ?
Lu2 Lu1 C15 C19 11.5(6) . . . . ?
C14 C15 C16 C17 7.0(11) . . . . ?
C19 C15 C16 C17 -175.1(6) . . . . ?
Lu1 C15 C16 C17 57.9(6) . . . . ?
C14 C15 C16 Lu1 -50.9(6) . . . . ?
C19 C15 C16 Lu1 127.0(5) . . . . ?
C1 Lu1 C16 C17 -134.2(4) . . . . ?
C5 Lu1 C16 C17 62.4(4) . . . . ?
C31 Lu1 C16 C17 133.5(3) . . . . ?
C3 Lu1 C16 C17 -33.2(4) . . . . ?
C2 Lu1 C16 C17 -81.7(4) . . . . ?
C4 Lu1 C16 C17 14.9(4) . . . . ?
C14 Lu1 C16 C17 -114.7(4) . . . . ?
C18 Lu1 C16 C17 -25.3(3) . . . . ?
C15 Lu1 C16 C17 -138.1(5) . . . . ?
Lu2 Lu1 C16 C17 140.9(3) . . . . ?
C1 Lu1 C16 C15 4.0(5) . . . . ?
C5 Lu1 C16 C15 -159.4(3) . . . . ?
C31 Lu1 C16 C15 -88.4(4) . . . . ?
C3 Lu1 C16 C15 105.0(4) . . . . ?
C2 Lu1 C16 C15 56.5(5) . . . . ?
C17 Lu1 C16 C15 138.1(5) . . . . ?
C4 Lu1 C16 C15 153.1(3) . . . . ?
C14 Lu1 C16 C15 23.5(3) . . . . ?
C18 Lu1 C16 C15 112.8(4) . . . . ?
Lu2 Lu1 C16 C15 -80.9(4) . . . . ?
C15 C16 C17 C18 -0.4(10) . . . . ?
Lu1 C16 C17 C18 59.0(5) . . . . ?
C15 C16 C17 C23 -179.0(6) . . . . ?
Lu1 C16 C17 C23 -119.6(4) . . . . ?
C15 C16 C17 Lu1 -59.4(6) . . . . ?
C1 Lu1 C17 C18 -37.9(6) . . . . ?
C5 Lu1 C17 C18 87.6(4) . . . . ?
C31 Lu1 C17 C18 175.5(3) . . . . ?
C3 Lu1 C17 C18 22.0(4) . . . . ?
C2 Lu1 C17 C18 -7.4(4) . . . . ?
C16 Lu1 C17 C18 -134.6(5) . . . . ?
C4 Lu1 C17 C18 55.9(4) . . . . ?
C14 Lu1 C17 C18 -82.4(3) . . . . ?
C15 Lu1 C17 C18 -110.7(4) . . . . ?
Lu2 Lu1 C17 C18 146.8(3) . . . . ?
C1 Lu1 C17 C16 96.7(5) . . . . ?
C5 Lu1 C17 C16 -137.8(3) . . . . ?
C31 Lu1 C17 C16 -49.9(3) . . . . ?
C3 Lu1 C17 C16 156.6(3) . . . . ?
C2 Lu1 C17 C16 127.2(3) . . . . ?
C4 Lu1 C17 C16 -169.5(3) . . . . ?
C14 Lu1 C17 C16 52.2(3) . . . . ?
C18 Lu1 C17 C16 134.6(5) . . . . ?
C15 Lu1 C17 C16 23.8(3) . . . . ?
Lu2 Lu1 C17 C16 -78.6(4) . . . . ?
C1 Lu1 C17 C23 -151.6(4) . . . . ?
C5 Lu1 C17 C23 -26.1(5) . . . . ?
C31 Lu1 C17 C23 61.8(5) . . . . ?
C3 Lu1 C17 C23 -91.7(5) . . . . ?
C2 Lu1 C17 C23 -121.1(4) . . . . ?
C16 Lu1 C17 C23 111.7(6) . . . . ?
C4 Lu1 C17 C23 -57.8(5) . . . . ?
C14 Lu1 C17 C23 163.9(5) . . . . ?
C18 Lu1 C17 C23 -113.7(6) . . . . ?
C15 Lu1 C17 C23 135.6(5) . . . . ?
Lu2 Lu1 C17 C23 33.1(6) . . . . ?
C16 C17 C18 Lu1 -58.1(5) . . . . ?
C23 C17 C18 Lu1 120.5(5) . . . . ?
C1 Lu1 C18 C17 160.2(3) . . . . ?
C5 Lu1 C18 C17 -107.0(3) . . . . ?
C31 Lu1 C18 C17 -6.5(5) . . . . ?
C3 Lu1 C18 C17 -158.9(4) . . . . ?
C2 Lu1 C18 C17 174.1(3) . . . . ?
C16 Lu1 C18 C17 26.5(3) . . . . ?
C4 Lu1 C18 C17 -127.6(3) . . . . ?
C14 Lu1 C18 C17 87.7(3) . . . . ?
C15 Lu1 C18 C17 56.3(3) . . . . ?
Lu2 Lu1 C18 C17 -116.1(5) . . . . ?
C14 C15 C19 C21 172.6(6) . . . . ?
C16 C15 C19 C21 -5.5(8) . . . . ?
Lu1 C15 C19 C21 83.8(6) . . . . ?
C14 C15 C19 C20 50.7(8) . . . . ?
C16 C15 C19 C20 -127.3(6) . . . . ?
Lu1 C15 C19 C20 -38.0(8) . . . . ?
C14 C15 C19 C22 -68.9(7) . . . . ?
C16 C15 C19 C22 113.1(6) . . . . ?
Lu1 C15 C19 C22 -157.7(4) . . . . ?
C18 C17 C23 C24' -44.0(12) . . . . ?
C16 C17 C23 C24' 134.7(11) . . . . ?
Lu1 C17 C23 C24' 47.0(11) . . . . ?
C18 C17 C23 C26 112.1(9) . . . . ?
C16 C17 C23 C26 -69.2(9) . . . . ?
Lu1 C17 C23 C26 -156.9(8) . . . . ?
C18 C17 C23 C26' -170.3(10) . . . . ?
C16 C17 C23 C26' 8.5(11) . . . . ?
Lu1 C17 C23 C26' -79.3(10) . . . . ?
C18 C17 C23 C25 -8.9(9) . . . . ?
C16 C17 C23 C25 169.9(7) . . . . ?
Lu1 C17 C23 C25 82.1(7) . . . . ?
C18 C17 C23 C24 -126.8(7) . . . . ?
C16 C17 C23 C24 51.9(8) . . . . ?
Lu1 C17 C23 C24 -35.9(8) . . . . ?
C18 C17 C23 C25' 75.8(9) . . . . ?
C16 C17 C23 C25' -105.5(9) . . . . ?
Lu1 C17 C23 C25' 166.8(8) . . . . ?
C31 Lu2 C27 C28 -86.0(4) . . . . ?
O2 Lu2 C27 C28 95.1(3) . . . . ?
O1 Lu2 C27 C28 21.1(4) . . . . ?
C5 Lu2 C27 C28 -145.3(4) . . . . ?
C1 Lu2 C27 C28 179.8(4) . . . . ?
C29 Lu2 C27 C28 -23.0(3) . . . . ?
C30 Lu2 C27 C28 -54.2(3) . . . . ?
Lu1 Lu2 C27 C28 -135.4(3) . . . . ?
Lu2 C27 C28 C29 45.0(6) . . . . ?
Lu2 C27 C28 C32 -132.0(5) . . . . ?
C31 Lu2 C28 C27 88.6(4) . . . . ?
O2 Lu2 C28 C27 -88.6(4) . . . . ?
O1 Lu2 C28 C27 -164.7(3) . . . . ?
C5 Lu2 C28 C27 81.4(6) . . . . ?
C1 Lu2 C28 C27 -0.2(4) . . . . ?
C29 Lu2 C28 C27 140.8(5) . . . . ?
C30 Lu2 C28 C27 114.0(4) . . . . ?
Lu1 Lu2 C28 C27 49.9(4) . . . . ?
C31 Lu2 C28 C29 -52.3(3) . . . . ?
O2 Lu2 C28 C29 130.6(3) . . . . ?
O1 Lu2 C28 C29 54.4(4) . . . . ?
C5 Lu2 C28 C29 -59.5(6) . . . . ?
C1 Lu2 C28 C29 -141.1(3) . . . . ?
C27 Lu2 C28 C29 -140.8(5) . . . . ?
C30 Lu2 C28 C29 -26.8(3) . . . . ?
Lu1 Lu2 C28 C29 -90.9(3) . . . . ?
C31 Lu2 C28 C32 -159.3(6) . . . . ?
O2 Lu2 C28 C32 23.5(5) . . . . ?
O1 Lu2 C28 C32 -52.6(6) . . . . ?
C5 Lu2 C28 C32 -166.5(5) . . . . ?
C1 Lu2 C28 C32 111.9(5) . . . . ?
C29 Lu2 C28 C32 -107.1(7) . . . . ?
C27 Lu2 C28 C32 112.1(7) . . . . ?
C30 Lu2 C28 C32 -133.9(6) . . . . ?
Lu1 Lu2 C28 C32 162.0(5) . . . . ?
C27 C28 C29 C30 20.2(10) . . . . ?
C32 C28 C29 C30 -162.8(6) . . . . ?
Lu2 C28 C29 C30 65.5(6) . . . . ?
C27 C28 C29 Lu2 -45.4(6) . . . . ?
C32 C28 C29 Lu2 131.7(5) . . . . ?
C31 Lu2 C29 C28 118.4(4) . . . . ?
O2 Lu2 C29 C28 -57.5(4) . . . . ?
O1 Lu2 C29 C28 -128.8(3) . . . . ?
C5 Lu2 C29 C28 154.3(3) . . . . ?
C1 Lu2 C29 C28 49.6(4) . . . . ?
C27 Lu2 C29 C28 22.0(3) . . . . ?
C30 Lu2 C29 C28 134.4(5) . . . . ?
Lu1 Lu2 C29 C28 102.1(3) . . . . ?
C31 Lu2 C29 C30 -16.0(3) . . . . ?
O2 Lu2 C29 C30 168.1(3) . . . . ?
O1 Lu2 C29 C30 96.8(3) . . . . ?
C5 Lu2 C29 C30 19.9(4) . . . . ?
C1 Lu2 C29 C30 -84.8(4) . . . . ?
C27 Lu2 C29 C30 -112.4(4) . . . . ?
C28 Lu2 C29 C30 -134.4(5) . . . . ?
Lu1 Lu2 C29 C30 -32.3(3) . . . . ?
C28 C29 C30 C31 -36.5(10) . . . . ?
Lu2 C29 C30 C31 29.5(6) . . . . ?
C28 C29 C30 C36 144.6(6) . . . . ?
Lu2 C29 C30 C36 -149.5(4) . . . . ?
C28 C29 C30 Lu2 -66.0(6) . . . . ?
O2 Lu2 C30 C31 -172.8(3) . . . . ?
O1 Lu2 C30 C31 124.8(3) . . . . ?
C5 Lu2 C30 C31 42.2(3) . . . . ?
C1 Lu2 C30 C31 -36.6(4) . . . . ?
C29 Lu2 C30 C31 -152.3(5) . . . . ?
C27 Lu2 C30 C31 -97.8(3) . . . . ?
C28 Lu2 C30 C31 -126.3(4) . . . . ?
Lu1 Lu2 C30 C31 -2.6(3) . . . . ?
C31 Lu2 C30 C29 152.3(5) . . . . ?
O2 Lu2 C30 C29 -20.5(5) . . . . ?
O1 Lu2 C30 C29 -83.0(3) . . . . ?
C5 Lu2 C30 C29 -165.6(3) . . . . ?
C1 Lu2 C30 C29 115.7(3) . . . . ?
C27 Lu2 C30 C29 54.5(3) . . . . ?
C28 Lu2 C30 C29 26.0(3) . . . . ?
Lu1 Lu2 C30 C29 149.6(3) . . . . ?
C31 Lu2 C30 C36 -107.1(9) . . . . ?
O2 Lu2 C30 C36 80.1(9) . . . . ?
O1 Lu2 C30 C36 17.7(8) . . . . ?
C5 Lu2 C30 C36 -64.9(8) . . . . ?
C1 Lu2 C30 C36 -143.6(8) . . . . ?
C29 Lu2 C30 C36 100.7(9) . . . . ?
C27 Lu2 C30 C36 155.2(9) . . . . ?
C28 Lu2 C30 C36 126.6(9) . . . . ?
Lu1 Lu2 C30 C36 -109.7(8) . . . . ?
C29 C30 C31 Lu2 -31.5(6) . . . . ?
C36 C30 C31 Lu2 147.4(5) . . . . ?
C29 C30 C31 Lu1 -17(2) . . . . ?
C36 C30 C31 Lu1 162.0(16) . . . . ?
Lu2 C30 C31 Lu1 14.6(17) . . . . ?
O1 Lu2 C31 C30 -60.2(3) . . . . ?
C5 Lu2 C31 C30 -138.3(3) . . . . ?
C1 Lu2 C31 C30 148.2(3) . . . . ?
C29 Lu2 C31 C30 16.5(3) . . . . ?
C27 Lu2 C31 C30 75.0(3) . . . . ?
C28 Lu2 C31 C30 44.4(3) . . . . ?
Lu1 Lu2 C31 C30 176.7(4) . . . . ?
O1 Lu2 C31 Lu1 123.18(14) . . . . ?
C5 Lu2 C31 Lu1 45.07(15) . . . . ?
C1 Lu2 C31 Lu1 -28.50(17) . . . . ?
C29 Lu2 C31 Lu1 -160.2(2) . . . . ?
C27 Lu2 C31 Lu1 -101.66(18) . . . . ?
C30 Lu2 C31 Lu1 -176.7(4) . . . . ?
C28 Lu2 C31 Lu1 -132.30(18) . . . . ?
C1 Lu1 C31 C30 15.8(19) . . . . ?
C5 Lu1 C31 C30 -61.6(19) . . . . ?
C3 Lu1 C31 C30 -35(2) . . . . ?
C2 Lu1 C31 C30 4.5(19) . . . . ?
C16 Lu1 C31 C30 158.3(19) . . . . ?
C17 Lu1 C31 C30 -178.2(18) . . . . ?
C4 Lu1 C31 C30 -61.0(19) . . . . ?
C14 Lu1 C31 C30 104.9(19) . . . . ?
C18 Lu1 C31 C30 -174.8(17) . . . . ?
C15 Lu1 C31 C30 127.6(19) . . . . ?
Lu2 Lu1 C31 C30 -14.8(18) . . . . ?
C1 Lu1 C31 Lu2 30.53(18) . . . . ?
C5 Lu1 C31 Lu2 -46.78(15) . . . . ?
C3 Lu1 C31 Lu2 -19.8(3) . . . . ?
C2 Lu1 C31 Lu2 19.3(2) . . . . ?
C16 Lu1 C31 Lu2 173.11(16) . . . . ?
C17 Lu1 C31 Lu2 -163.44(14) . . . . ?
C4 Lu1 C31 Lu2 -46.2(2) . . . . ?
C14 Lu1 C31 Lu2 119.64(16) . . . . ?
C18 Lu1 C31 Lu2 -160.1(2) . . . . ?
C15 Lu1 C31 Lu2 142.33(17) . . . . ?
C27 C28 C32 C33 2.9(8) . . . . ?
C29 C28 C32 C33 -174.2(6) . . . . ?
Lu2 C28 C32 C33 -87.8(7) . . . . ?
C27 C28 C32 C34 124.3(6) . . . . ?
C29 C28 C32 C34 -52.9(8) . . . . ?
Lu2 C28 C32 C34 33.6(8) . . . . ?
C27 C28 C32 C35 -115.6(6) . . . . ?
C29 C28 C32 C35 67.2(7) . . . . ?
Lu2 C28 C32 C35 153.7(5) . . . . ?
C31 C30 C36 C37 -126.9(6) . . . . ?
C29 C30 C36 C37 52.1(7) . . . . ?
Lu2 C30 C36 C37 -36.8(11) . . . . ?
C31 C30 C36 C39 -6.0(8) . . . . ?
C29 C30 C36 C39 173.0(5) . . . . ?
Lu2 C30 C36 C39 84.1(9) . . . . ?
C31 C30 C36 C38 113.0(6) . . . . ?
C29 C30 C36 C38 -68.1(7) . . . . ?
Lu2 C30 C36 C38 -156.9(7) . . . . ?
C31 Lu2 O1 C40 -29.8(5) . . . . ?
O2 Lu2 O1 C40 152.0(4) . . . . ?
C5 Lu2 O1 C40 46.2(4) . . . . ?
C1 Lu2 O1 C40 93.0(5) . . . . ?
C29 Lu2 O1 C40 -89.2(4) . . . . ?
C27 Lu2 O1 C40 -125.3(4) . . . . ?
C30 Lu2 O1 C40 -56.9(4) . . . . ?
C28 Lu2 O1 C40 -114.4(4) . . . . ?
Lu1 Lu2 O1 C40 24.7(5) . . . . ?
C31 Lu2 O1 C43 128.4(5) . . . . ?
O2 Lu2 O1 C43 -49.8(4) . . . . ?
C5 Lu2 O1 C43 -155.7(5) . . . . ?
C1 Lu2 O1 C43 -108.8(5) . . . . ?
C29 Lu2 O1 C43 69.0(5) . . . . ?
C27 Lu2 O1 C43 32.8(5) . . . . ?
C30 Lu2 O1 C43 101.3(5) . . . . ?
C28 Lu2 O1 C43 43.8(5) . . . . ?
Lu1 Lu2 O1 C43 -177.1(4) . . . . ?
C43 O1 C40 C41 -9.0(7) . . . . ?
Lu2 O1 C40 C41 153.0(4) . . . . ?
O1 C40 C41 C42 -16.4(7) . . . . ?
C40 C41 C42 C43 34.3(7) . . . . ?
C40 O1 C43 C42 31.4(6) . . . . ?
Lu2 O1 C43 C42 -129.3(4) . . . . ?
C41 C42 C43 O1 -40.4(6) . . . . ?
O1 Lu2 O2 C47 157.2(7) . . . . ?
C5 Lu2 O2 C47 -124.6(7) . . . . ?
C1 Lu2 O2 C47 -51.8(7) . . . . ?
C29 Lu2 O2 C47 78.1(7) . . . . ?
C27 Lu2 O2 C47 21.3(7) . . . . ?
C30 Lu2 O2 C47 90.3(7) . . . . ?
C28 Lu2 O2 C47 51.7(7) . . . . ?
Lu1 Lu2 O2 C47 -77.2(7) . . . . ?
O1 Lu2 O2 C44 -61.9(7) . . . . ?
C5 Lu2 O2 C44 16.3(7) . . . . ?
C1 Lu2 O2 C44 89.1(7) . . . . ?
C29 Lu2 O2 C44 -140.9(7) . . . . ?
C27 Lu2 O2 C44 162.3(7) . . . . ?
C30 Lu2 O2 C44 -128.7(7) . . . . ?
C28 Lu2 O2 C44 -167.4(7) . . . . ?
Lu1 Lu2 O2 C44 63.8(7) . . . . ?
O1 Lu2 O2 C47' 164.0(12) . . . . ?
C5 Lu2 O2 C47' -117.8(12) . . . . ?
C1 Lu2 O2 C47' -45.0(12) . . . . ?
C29 Lu2 O2 C47' 84.9(12) . . . . ?
C27 Lu2 O2 C47' 28.1(12) . . . . ?
C30 Lu2 O2 C47' 97.1(12) . . . . ?
C28 Lu2 O2 C47' 58.5(12) . . . . ?
Lu1 Lu2 O2 C47' -70.3(12) . . . . ?
O1 Lu2 O2 C44' -77.5(14) . . . . ?
C5 Lu2 O2 C44' 0.7(14) . . . . ?
C1 Lu2 O2 C44' 73.5(14) . . . . ?
C29 Lu2 O2 C44' -156.6(14) . . . . ?
C27 Lu2 O2 C44' 146.6(14) . . . . ?
C30 Lu2 O2 C44' -144.3(14) . . . . ?
C28 Lu2 O2 C44' 177.0(14) . . . . ?
Lu1 Lu2 O2 C44' 48.2(14) . . . . ?
C47 O2 C44 C45 29.9(18) . . . . ?
Lu2 O2 C44 C45 -117.2(12) . . . . ?
O2 C44 C45 C46 -22.2(17) . . . . ?
C44 C45 C46 C47 7.1(17) . . . . ?
C44 O2 C47 C46 -25.9(17) . . . . ?
Lu2 O2 C47 C46 116.9(11) . . . . ?
C45 C46 C47 O2 10.8(16) . . . . ?
C47' O2 C44' C45' -23(3) . . . . ?
Lu2 O2 C44' C45' -147(2) . . . . ?
O2 C44' C45' C46' 4(4) . . . . ?
C44' C45' C46' C47' 16(3) . . . . ?
C44' O2 C47' C46' 32(3) . . . . ?
Lu2 O2 C47' C46' 153(2) . . . . ?
C45' C46' C47' O2 -30(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        75.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.560
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.110



#=============================================================================
# end of cif data for "ra10fr" (compound 3-Lu)
#=============================================================================



####################################################################### 
# 
# 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_ra12fr
_database_code_depnum_ccdc_archive 'CCDC 1855361'
_audit_update_record             
;
2018-07-12 deposited with the CCDC.
2018-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H82 Gd2 O2'
_chemical_formula_weight         993.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

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

_cell_length_a                   10.1181(5)
_cell_length_b                   20.1122(9)
_cell_length_c                   22.9975(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4679.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12239
_cell_measurement_theta_min      3.8120
_cell_measurement_theta_max      75.7480

_exptl_crystal_description       irregular
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2032
_exptl_absorpt_coefficient_mu    18.367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.37326
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43c (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Atlas, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3543
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            53902
_diffrn_reflns_av_R_equivalents  0.1049
_diffrn_reflns_av_sigmaI/netI    0.0676
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.84
_diffrn_reflns_theta_max         76.21
_reflns_number_total             9724
_reflns_number_gt                8781
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
  
 The t-butyl group at C23 is disordered over two positions. The THF at O2 
 is also disordered over two positions; the O2 site is common to both. 
 Appropriate restraints were employed to improve refinement stability, 
 but the dimensions of the minor components are not entirely satisfactory. 
 Dimensions of disordered groups should always be interpreted with 
 caution. 
  
 CH and CH2 hydrogen atoms of the pentadienyl ligands were refined freely, 
 but with C-H distance restraints (SADI) for chemically equivalent 
 hydrogens. 
  
 The compound crystallizes by accident in a chiral (Sohncke) space group; 
 it is not enantiomerically pure. 
  
 Ten reflections at high angle, all with Fo << Fc, seem to have been 
 affected by an unidentifed systematic error and were omitted from the 
 refinement. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0135P)²+6.4861P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.012(4)
_chemical_absolute_configuration .
_refine_ls_number_reflns         9724
_refine_ls_number_parameters     552
_refine_ls_number_restraints     98
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.0831
_refine_ls_wR_factor_gt          0.0796
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.72851(3) 0.530654(18) 0.545850(12) 0.01602(7) Uani 1 1 d . . .
Gd2 Gd 0.60549(3) 0.466238(17) 0.663390(12) 0.01497(7) Uani 1 1 d . B .
C1 C 0.5432(5) 0.5694(3) 0.6037(2) 0.0177(11) Uani 1 1 d D . .
H1 H 0.456(4) 0.567(3) 0.599(3) 0.028(19) Uiso 1 1 d D . .
C2 C 0.6041(6) 0.6313(3) 0.5983(2) 0.0176(10) Uani 1 1 d . . .
C3 C 0.7443(6) 0.6399(3) 0.6051(2) 0.0203(11) Uani 1 1 d D . .
H3 H 0.773(7) 0.675(2) 0.590(3) 0.024 Uiso 1 1 d D . .
C4 C 0.8367(5) 0.5987(3) 0.6370(2) 0.0178(11) Uani 1 1 d . . .
C5 C 0.8131(5) 0.5309(3) 0.6453(2) 0.0176(10) Uani 1 1 d D . .
H5 H 0.882(5) 0.508(3) 0.659(2) 0.011(14) Uiso 1 1 d D . .
C6 C 0.5305(6) 0.6961(3) 0.5796(2) 0.0214(11) Uani 1 1 d . . .
C7 C 0.3820(7) 0.6864(3) 0.5719(3) 0.0341(15) Uani 1 1 d . . .
H7A H 0.3659 0.6544 0.5406 0.051 Uiso 1 1 calc R . .
H7B H 0.3409 0.7291 0.5619 0.051 Uiso 1 1 calc R . .
H7C H 0.3437 0.6696 0.6082 0.051 Uiso 1 1 calc R . .
C8 C 0.5851(7) 0.7222(3) 0.5215(3) 0.0314(14) Uani 1 1 d . . .
H8A H 0.5726 0.6884 0.4913 0.047 Uiso 1 1 calc R . .
H8B H 0.6796 0.7319 0.5256 0.047 Uiso 1 1 calc R . .
H8C H 0.5379 0.7628 0.5105 0.047 Uiso 1 1 calc R . .
C9 C 0.5508(6) 0.7497(3) 0.6263(3) 0.0259(13) Uani 1 1 d . . .
H9A H 0.5074 0.7910 0.6141 0.039 Uiso 1 1 calc R . .
H9B H 0.6456 0.7579 0.6315 0.039 Uiso 1 1 calc R . .
H9C H 0.5125 0.7346 0.6632 0.039 Uiso 1 1 calc R . .
C10 C 0.9604(6) 0.6348(3) 0.6600(3) 0.0216(11) Uani 1 1 d . . .
C11 C 1.0721(6) 0.5869(3) 0.6756(3) 0.0338(15) Uani 1 1 d . . .
H11A H 1.1482 0.6122 0.6899 0.051 Uiso 1 1 calc R . .
H11B H 1.0979 0.5616 0.6410 0.051 Uiso 1 1 calc R . .
H11C H 1.0419 0.5562 0.7059 0.051 Uiso 1 1 calc R . .
C12 C 0.9200(7) 0.6716(3) 0.7157(3) 0.0310(14) Uani 1 1 d . . .
H12A H 0.8794 0.6401 0.7429 0.047 Uiso 1 1 calc R . .
H12B H 0.8565 0.7067 0.7061 0.047 Uiso 1 1 calc R . .
H12C H 0.9985 0.6914 0.7337 0.047 Uiso 1 1 calc R . .
C13 C 1.0177(6) 0.6868(3) 0.6182(3) 0.0257(12) Uani 1 1 d . . .
H13A H 0.9508 0.7209 0.6102 0.039 Uiso 1 1 calc R . .
H13B H 1.0433 0.6651 0.5817 0.039 Uiso 1 1 calc R . .
H13C H 1.0954 0.7076 0.6359 0.039 Uiso 1 1 calc R . .
C14 C 0.5887(6) 0.5552(3) 0.4411(3) 0.0248(12) Uani 1 1 d D . .
H14A H 0.496(3) 0.549(5) 0.443(4) 0.07(3) Uiso 1 1 d D . .
H14B H 0.625(10) 0.598(3) 0.443(5) 0.080 Uiso 1 1 d D . .
C15 C 0.6620(6) 0.4982(3) 0.4296(2) 0.0194(11) Uani 1 1 d . . .
C16 C 0.8007(6) 0.4902(3) 0.4382(2) 0.0222(12) Uani 1 1 d D . .
H16 H 0.833(7) 0.452(2) 0.436(3) 0.027 Uiso 1 1 d D . .
C17 C 0.9013(5) 0.5377(3) 0.4538(2) 0.0201(10) Uani 1 1 d . A .
C18 C 0.8809(6) 0.6040(3) 0.4663(3) 0.0265(13) Uani 1 1 d D . .
H18A H 0.802(4) 0.626(3) 0.456(3) 0.027(18) Uiso 1 1 d D . .
H18B H 0.941(7) 0.631(4) 0.486(4) 0.06(3) Uiso 1 1 d D . .
C19 C 0.5804(6) 0.4380(3) 0.4083(2) 0.0228(12) Uani 1 1 d . . .
C20 C 0.4641(6) 0.4219(3) 0.4486(3) 0.0303(14) Uani 1 1 d . . .
H20A H 0.4126 0.3852 0.4321 0.045 Uiso 1 1 calc R . .
H20B H 0.4075 0.4612 0.4525 0.045 Uiso 1 1 calc R . .
H20C H 0.4977 0.4091 0.4869 0.045 Uiso 1 1 calc R . .
C21 C 0.6595(7) 0.3734(3) 0.4025(3) 0.0299(14) Uani 1 1 d . . .
H21A H 0.6968 0.3613 0.4404 0.045 Uiso 1 1 calc R . .
H21B H 0.7312 0.3797 0.3744 0.045 Uiso 1 1 calc R . .
H21C H 0.6010 0.3377 0.3890 0.045 Uiso 1 1 calc R . .
C22 C 0.5276(7) 0.4553(3) 0.3478(3) 0.0336(15) Uani 1 1 d . . .
H22A H 0.4741 0.4183 0.3331 0.050 Uiso 1 1 calc R . .
H22B H 0.6019 0.4631 0.3213 0.050 Uiso 1 1 calc R . .
H22C H 0.4731 0.4954 0.3501 0.050 Uiso 1 1 calc R . .
C23 C 1.0451(6) 0.5104(3) 0.4598(2) 0.0235(12) Uani 1 1 d D . .
C24 C 1.0496(7) 0.4523(4) 0.5035(3) 0.037(2) Uani 0.881(13) 1 d PD A 1
H24A H 1.1409 0.4366 0.5075 0.056 Uiso 0.881(13) 1 calc PR A 1
H24B H 0.9939 0.4159 0.4893 0.056 Uiso 0.881(13) 1 calc PR A 1
H24C H 1.0170 0.4674 0.5413 0.056 Uiso 0.881(13) 1 calc PR A 1
C25 C 1.1434(7) 0.5624(4) 0.4823(4) 0.039(2) Uani 0.881(13) 1 d PDU A 1
H25A H 1.2313 0.5423 0.4855 0.058 Uiso 0.881(13) 1 calc PR A 1
H25B H 1.1149 0.5781 0.5206 0.058 Uiso 0.881(13) 1 calc PR A 1
H25C H 1.1468 0.5999 0.4552 0.058 Uiso 0.881(13) 1 calc PR A 1
C26 C 1.0905(8) 0.4861(5) 0.4007(3) 0.042(2) Uani 0.881(13) 1 d PD A 1
H26A H 1.0938 0.5237 0.3735 0.062 Uiso 0.881(13) 1 calc PR A 1
H26B H 1.0285 0.4526 0.3861 0.062 Uiso 0.881(13) 1 calc PR A 1
H26C H 1.1788 0.4664 0.4041 0.062 Uiso 0.881(13) 1 calc PR A 1
C24' C 1.122(6) 0.540(3) 0.5103(18) 0.045(13) Uiso 0.119(13) 1 d PDU A 2
H24D H 1.1890 0.5084 0.5234 0.067 Uiso 0.119(13) 1 calc PR A 2
H24E H 1.0610 0.5499 0.5423 0.067 Uiso 0.119(13) 1 calc PR A 2
H24F H 1.1648 0.5814 0.4976 0.067 Uiso 0.119(13) 1 calc PR A 2
C25' C 1.110(6) 0.537(3) 0.4037(16) 0.048(16) Uiso 0.119(13) 1 d PD A 2
H25D H 1.2062 0.5296 0.4059 0.071 Uiso 0.119(13) 1 calc PR A 2
H25E H 1.0919 0.5841 0.3995 0.071 Uiso 0.119(13) 1 calc PR A 2
H25F H 1.0748 0.5125 0.3701 0.071 Uiso 0.119(13) 1 calc PR A 2
C26' C 1.059(7) 0.4348(8) 0.458(3) 0.06(2) Uiso 0.119(13) 1 d PD A 2
H26D H 1.0950 0.4191 0.4951 0.091 Uiso 0.119(13) 1 calc PR A 2
H26E H 1.1186 0.4222 0.4264 0.091 Uiso 0.119(13) 1 calc PR A 2
H26F H 0.9720 0.4146 0.4516 0.091 Uiso 0.119(13) 1 calc PR A 2
C27 C 0.3840(6) 0.4378(3) 0.6074(2) 0.0210(11) Uani 1 1 d D . .
H27A H 0.303(4) 0.459(3) 0.614(2) 0.008(13) Uiso 1 1 d D . .
H27B H 0.446(5) 0.457(3) 0.582(2) 0.012(14) Uiso 1 1 d D . .
C28 C 0.4083(6) 0.3786(3) 0.6363(2) 0.0207(11) Uani 1 1 d . . .
C29 C 0.5322(6) 0.3459(3) 0.6379(2) 0.0192(11) Uani 1 1 d D . .
H29 H 0.535(6) 0.314(2) 0.661(2) 0.007(13) Uiso 1 1 d D . .
C30 C 0.6486(6) 0.3523(3) 0.5996(2) 0.0190(11) Uani 1 1 d . . .
C31 C 0.6873(5) 0.4126(3) 0.5761(2) 0.0192(11) Uani 1 1 d D . .
H31 H 0.758(5) 0.409(3) 0.554(3) 0.023 Uiso 1 1 d D . .
C32 C 0.2948(6) 0.3471(3) 0.6730(3) 0.0240(12) Uani 1 1 d . . .
C33 C 0.1681(6) 0.3880(3) 0.6729(3) 0.0343(15) Uani 1 1 d . . .
H33A H 0.1362 0.3930 0.6329 0.051 Uiso 1 1 calc R . .
H33B H 0.1858 0.4321 0.6895 0.051 Uiso 1 1 calc R . .
H33C H 0.1008 0.3654 0.6963 0.051 Uiso 1 1 calc R . .
C34 C 0.3390(6) 0.3400(4) 0.7368(3) 0.0330(15) Uani 1 1 d . . .
H34A H 0.2672 0.3204 0.7597 0.049 Uiso 1 1 calc R . .
H34B H 0.3609 0.3839 0.7525 0.049 Uiso 1 1 calc R . .
H34C H 0.4170 0.3112 0.7388 0.049 Uiso 1 1 calc R . .
C35 C 0.2626(7) 0.2781(3) 0.6479(3) 0.0338(14) Uani 1 1 d . . .
H35A H 0.2271 0.2830 0.6085 0.051 Uiso 1 1 calc R . .
H35B H 0.1970 0.2561 0.6727 0.051 Uiso 1 1 calc R . .
H35C H 0.3433 0.2512 0.6466 0.051 Uiso 1 1 calc R . .
C36 C 0.7246(6) 0.2862(3) 0.5909(2) 0.0221(12) Uani 1 1 d . . .
C37 C 0.7661(7) 0.2543(3) 0.6485(3) 0.0298(13) Uani 1 1 d . . .
H37A H 0.8094 0.2116 0.6408 0.045 Uiso 1 1 calc R . .
H37B H 0.6879 0.2471 0.6728 0.045 Uiso 1 1 calc R . .
H37C H 0.8278 0.2839 0.6688 0.045 Uiso 1 1 calc R . .
C38 C 0.6336(7) 0.2375(3) 0.5576(3) 0.0385(17) Uani 1 1 d . . .
H38A H 0.6140 0.2557 0.5190 0.058 Uiso 1 1 calc R . .
H38B H 0.5511 0.2315 0.5792 0.058 Uiso 1 1 calc R . .
H38C H 0.6782 0.1945 0.5534 0.058 Uiso 1 1 calc R . .
C39 C 0.8512(6) 0.2949(3) 0.5552(3) 0.0306(14) Uani 1 1 d . . .
H39A H 0.9142 0.3222 0.5770 0.046 Uiso 1 1 calc R . .
H39B H 0.8301 0.3167 0.5183 0.046 Uiso 1 1 calc R . .
H39C H 0.8904 0.2512 0.5474 0.046 Uiso 1 1 calc R . .
O1 O 0.7274(4) 0.4275(2) 0.74967(17) 0.0249(9) Uani 1 1 d . . .
C40 C 0.8628(6) 0.4051(3) 0.7440(3) 0.0236(12) Uani 1 1 d . . .
H40A H 0.9245 0.4429 0.7491 0.028 Uiso 1 1 calc R . .
H40B H 0.8775 0.3855 0.7050 0.028 Uiso 1 1 calc R . .
C41 C 0.8857(7) 0.3527(3) 0.7914(3) 0.0312(14) Uani 1 1 d . . .
H41A H 0.9338 0.3138 0.7757 0.037 Uiso 1 1 calc R . .
H41B H 0.9363 0.3715 0.8244 0.037 Uiso 1 1 calc R . .
C42 C 0.7456(7) 0.3336(3) 0.8101(3) 0.0302(14) Uani 1 1 d . . .
H42A H 0.7080 0.2988 0.7846 0.036 Uiso 1 1 calc R . .
H42B H 0.7433 0.3182 0.8509 0.036 Uiso 1 1 calc R . .
C43 C 0.6738(6) 0.3993(3) 0.8027(3) 0.0266(13) Uani 1 1 d . . .
H43A H 0.5773 0.3921 0.7992 0.032 Uiso 1 1 calc R . .
H43B H 0.6907 0.4289 0.8363 0.032 Uiso 1 1 calc R . .
O2 O 0.5056(4) 0.5241(2) 0.74720(17) 0.0231(8) Uani 1 1 d D . .
C44 C 0.5953(8) 0.5721(4) 0.7733(5) 0.031(2) Uani 0.82(3) 1 d PDU B 1
H44C H 0.6744 0.5784 0.7485 0.037 Uiso 0.82(3) 1 calc PR B 1
H44D H 0.6240 0.5571 0.8123 0.037 Uiso 0.82(3) 1 calc PR B 1
C45 C 0.5163(14) 0.6367(5) 0.7777(7) 0.051(4) Uani 0.82(3) 1 d PDU B 1
H45C H 0.4959 0.6467 0.8189 0.061 Uiso 0.82(3) 1 calc PR B 1
H45D H 0.5677 0.6741 0.7613 0.061 Uiso 0.82(3) 1 calc PR B 1
C46 C 0.3939(10) 0.6271(4) 0.7447(6) 0.036(3) Uani 0.82(3) 1 d PDU B 1
H46C H 0.4034 0.6436 0.7043 0.043 Uiso 0.82(3) 1 calc PR B 1
H46D H 0.3189 0.6503 0.7635 0.043 Uiso 0.82(3) 1 calc PR B 1
C47 C 0.3740(9) 0.5522(5) 0.7457(8) 0.028(3) Uani 0.82(3) 1 d PDU B 1
H47A H 0.3231 0.5387 0.7805 0.034 Uiso 0.82(3) 1 calc PR B 1
H47B H 0.3260 0.5372 0.7106 0.034 Uiso 0.82(3) 1 calc PR B 1
C44' C 0.602(2) 0.5764(15) 0.758(2) 0.030(9) Uiso 0.18(3) 1 d PDU B 2
H44A H 0.6397 0.5927 0.7205 0.036 Uiso 0.18(3) 1 calc PR B 2
H44B H 0.6743 0.5605 0.7829 0.036 Uiso 0.18(3) 1 calc PR B 2
C45' C 0.522(4) 0.631(2) 0.788(3) 0.024(8) Uiso 0.18(3) 1 d PDU B 2
H45A H 0.5336 0.6285 0.8303 0.029 Uiso 0.18(3) 1 calc PR B 2
H45B H 0.5497 0.6753 0.7740 0.029 Uiso 0.18(3) 1 calc PR B 2
C46' C 0.384(3) 0.6186(18) 0.772(3) 0.039(8) Uiso 0.18(3) 1 d PDU B 2
H46A H 0.3496 0.6559 0.7486 0.047 Uiso 0.18(3) 1 calc PR B 2
H46B H 0.3298 0.6148 0.8079 0.047 Uiso 0.18(3) 1 calc PR B 2
C47' C 0.378(3) 0.554(2) 0.738(4) 0.021(9) Uiso 0.18(3) 1 d PDU B 2
H47C H 0.3058 0.5254 0.7523 0.025 Uiso 0.18(3) 1 calc PR B 2
H47D H 0.3629 0.5634 0.6960 0.025 Uiso 0.18(3) 1 calc PR B 2


_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
Gd1 C1 2.428(6) . ?
Gd1 C5 2.442(5) . ?
Gd1 C31 2.509(6) . ?
Gd1 C3 2.591(6) . ?
Gd1 C2 2.672(5) . ?
Gd1 C16 2.707(6) . ?
Gd1 C4 2.731(6) . ?
Gd1 C17 2.748(5) . ?
Gd1 C18 2.811(6) . ?
Gd1 C15 2.834(6) . ?
Gd1 C14 2.836(6) . ?
Gd1 Gd2 3.2457(4) . ?
Gd2 C31 2.424(6) . ?
Gd2 O1 2.463(4) . ?
Gd2 O2 2.468(4) . ?
Gd2 C5 2.505(5) . ?
Gd2 C1 2.567(6) . ?
Gd2 C29 2.598(6) . ?
Gd2 C27 2.648(6) . ?
Gd2 C28 2.735(6) . ?
Gd2 C30 2.755(6) . ?
C1 C2 1.395(8) . ?
C2 C3 1.438(8) . ?
C2 C6 1.560(7) . ?
C3 C4 1.449(8) . ?
C4 C5 1.398(8) . ?
C4 C10 1.541(8) . ?
C6 C7 1.526(9) . ?
C6 C9 1.536(8) . ?
C6 C8 1.540(8) . ?
C10 C11 1.528(8) . ?
C10 C13 1.534(8) . ?
C10 C12 1.535(8) . ?
C14 C15 1.390(8) . ?
C15 C16 1.427(8) . ?
C15 C19 1.544(8) . ?
C16 C17 1.440(8) . ?
C17 C18 1.381(9) . ?
C17 C23 1.561(8) . ?
C19 C22 1.530(8) . ?
C19 C21 1.533(9) . ?
C19 C20 1.533(8) . ?
C23 C26 1.517(8) . ?
C23 C24' 1.519(16) . ?
C23 C26' 1.527(16) . ?
C23 C25 1.533(8) . ?
C23 C25' 1.542(16) . ?
C23 C24 1.542(8) . ?
C27 C28 1.387(8) . ?
C28 C29 1.416(8) . ?
C28 C32 1.559(8) . ?
C29 C30 1.476(8) . ?
C30 C31 1.384(8) . ?
C30 C36 1.550(8) . ?
C32 C33 1.524(8) . ?
C32 C35 1.538(8) . ?
C32 C34 1.540(9) . ?
C36 C37 1.530(8) . ?
C36 C39 1.532(8) . ?
C36 C38 1.547(9) . ?
O1 C40 1.448(7) . ?
O1 C43 1.451(7) . ?
C40 C41 1.534(8) . ?
C41 C42 1.530(9) . ?
C42 C43 1.516(9) . ?
O2 C47 1.446(8) . ?
O2 C47' 1.447(16) . ?
O2 C44' 1.454(16) . ?
O2 C44 1.456(8) . ?
C44 C45 1.528(11) . ?
C45 C46 1.466(13) . ?
C46 C47 1.521(12) . ?
C44' C45' 1.527(17) . ?
C45' C46' 1.45(2) . ?
C46' C47' 1.517(18) . ?

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
C1 Gd1 C5 75.94(18) . . ?
C1 Gd1 C31 91.33(18) . . ?
C5 Gd1 C31 78.47(19) . . ?
C1 Gd1 C3 59.14(18) . . ?
C5 Gd1 C3 58.96(18) . . ?
C31 Gd1 C3 131.83(17) . . ?
C1 Gd1 C2 31.29(18) . . ?
C5 Gd1 C2 75.00(17) . . ?
C31 Gd1 C2 120.90(17) . . ?
C3 Gd1 C2 31.66(18) . . ?
C1 Gd1 C16 143.74(18) . . ?
C5 Gd1 C16 139.69(18) . . ?
C31 Gd1 C16 90.83(18) . . ?
C3 Gd1 C16 136.00(18) . . ?
C2 Gd1 C16 140.15(17) . . ?
C1 Gd1 C4 74.23(17) . . ?
C5 Gd1 C4 30.70(18) . . ?
C31 Gd1 C4 109.13(17) . . ?
C3 Gd1 C4 31.45(17) . . ?
C2 Gd1 C4 57.52(17) . . ?
C16 Gd1 C4 138.08(17) . . ?
C1 Gd1 C17 153.73(18) . . ?
C5 Gd1 C17 119.87(16) . . ?
C31 Gd1 C17 111.59(18) . . ?
C3 Gd1 C17 108.80(18) . . ?
C2 Gd1 C17 127.46(17) . . ?
C16 Gd1 C17 30.60(17) . . ?
C4 Gd1 C17 108.07(16) . . ?
C1 Gd1 C18 127.72(19) . . ?
C5 Gd1 C18 114.58(18) . . ?
C31 Gd1 C18 140.22(18) . . ?
C3 Gd1 C18 82.13(18) . . ?
C2 Gd1 C18 98.87(17) . . ?
C16 Gd1 C18 54.15(18) . . ?
C4 Gd1 C18 90.94(18) . . ?
C17 Gd1 C18 28.73(18) . . ?
C1 Gd1 C15 114.06(18) . . ?
C5 Gd1 C15 165.34(17) . . ?
C31 Gd1 C15 90.26(17) . . ?
C3 Gd1 C15 134.94(17) . . ?
C2 Gd1 C15 119.24(16) . . ?
C16 Gd1 C15 29.73(17) . . ?
C4 Gd1 C15 159.15(17) . . ?
C17 Gd1 C15 55.68(16) . . ?
C18 Gd1 C15 68.73(17) . . ?
C1 Gd1 C14 91.39(18) . . ?
C5 Gd1 C14 165.88(17) . . ?
C31 Gd1 C14 108.50(18) . . ?
C3 Gd1 C14 109.26(17) . . ?
C2 Gd1 C14 90.94(16) . . ?
C16 Gd1 C14 53.85(18) . . ?
C4 Gd1 C14 139.83(17) . . ?
C17 Gd1 C14 69.78(17) . . ?
C18 Gd1 C14 68.28(18) . . ?
C15 Gd1 C14 28.39(16) . . ?
C1 Gd1 Gd2 51.36(13) . . ?
C5 Gd1 Gd2 49.85(13) . . ?
C31 Gd1 Gd2 47.73(13) . . ?
C3 Gd1 Gd2 85.66(12) . . ?
C2 Gd1 Gd2 75.29(11) . . ?
C16 Gd1 Gd2 138.20(13) . . ?
C4 Gd1 Gd2 73.42(12) . . ?
C17 Gd1 Gd2 154.91(12) . . ?
C18 Gd1 Gd2 164.12(13) . . ?
C15 Gd1 Gd2 127.08(12) . . ?
C14 Gd1 Gd2 125.83(13) . . ?
C31 Gd2 O1 110.82(16) . . ?
C31 Gd2 O2 175.01(16) . . ?
O1 Gd2 O2 74.04(13) . . ?
C31 Gd2 C5 78.87(18) . . ?
O1 Gd2 C5 83.00(15) . . ?
O2 Gd2 C5 103.24(15) . . ?
C31 Gd2 C1 90.04(18) . . ?
O1 Gd2 C1 144.07(16) . . ?
O2 Gd2 C1 86.33(16) . . ?
C5 Gd2 C1 72.40(18) . . ?
C31 Gd2 C29 59.76(18) . . ?
O1 Gd2 C29 91.69(16) . . ?
O2 Gd2 C29 119.88(16) . . ?
C5 Gd2 C29 133.24(18) . . ?
C1 Gd2 C29 124.24(18) . . ?
C31 Gd2 C27 77.87(18) . . ?
O1 Gd2 C27 138.37(16) . . ?
O2 Gd2 C27 97.77(15) . . ?
C5 Gd2 C27 137.83(17) . . ?
C1 Gd2 C27 72.95(18) . . ?
C29 Gd2 C27 56.46(18) . . ?
C31 Gd2 C28 76.93(18) . . ?
O1 Gd2 C28 110.16(16) . . ?
O2 Gd2 C28 100.52(15) . . ?
C5 Gd2 C28 155.31(16) . . ?
C1 Gd2 C28 102.74(17) . . ?
C29 Gd2 C28 30.66(17) . . ?
C27 Gd2 C28 29.80(17) . . ?
C31 Gd2 C30 30.13(18) . . ?
O1 Gd2 C30 94.98(15) . . ?
O2 Gd2 C30 150.76(15) . . ?
C5 Gd2 C30 102.14(17) . . ?
C1 Gd2 C30 115.23(16) . . ?
C29 Gd2 C30 31.84(17) . . ?
C27 Gd2 C30 72.23(17) . . ?
C28 Gd2 C30 57.18(17) . . ?
C31 Gd2 Gd1 49.99(14) . . ?
O1 Gd2 Gd1 127.25(10) . . ?
O2 Gd2 Gd1 128.28(10) . . ?
C5 Gd2 Gd1 48.15(11) . . ?
C1 Gd2 Gd1 47.63(12) . . ?
C29 Gd2 Gd1 107.08(12) . . ?
C27 Gd2 Gd1 90.33(12) . . ?
C28 Gd2 Gd1 110.35(12) . . ?
C30 Gd2 Gd1 80.08(11) . . ?
C2 C1 Gd1 84.1(3) . . ?
C2 C1 Gd2 131.4(4) . . ?
Gd1 C1 Gd2 81.02(17) . . ?
C1 C2 C3 122.3(5) . . ?
C1 C2 C6 124.0(5) . . ?
C3 C2 C6 113.6(5) . . ?
C1 C2 Gd1 64.7(3) . . ?
C3 C2 Gd1 71.1(3) . . ?
C6 C2 Gd1 137.2(3) . . ?
C2 C3 C4 128.5(5) . . ?
C2 C3 Gd1 77.3(3) . . ?
C4 C3 Gd1 79.6(3) . . ?
C5 C4 C3 121.2(5) . . ?
C5 C4 C10 123.5(5) . . ?
C3 C4 C10 115.3(5) . . ?
C5 C4 Gd1 63.1(3) . . ?
C3 C4 Gd1 68.9(3) . . ?
C10 C4 Gd1 145.6(4) . . ?
C4 C5 Gd1 86.2(3) . . ?
C4 C5 Gd2 132.2(4) . . ?
Gd1 C5 Gd2 82.00(15) . . ?
C7 C6 C9 107.6(5) . . ?
C7 C6 C8 107.2(5) . . ?
C9 C6 C8 108.7(5) . . ?
C7 C6 C2 113.3(5) . . ?
C9 C6 C2 109.3(5) . . ?
C8 C6 C2 110.6(5) . . ?
C11 C10 C13 107.3(5) . . ?
C11 C10 C12 107.7(5) . . ?
C13 C10 C12 107.2(5) . . ?
C11 C10 C4 112.6(5) . . ?
C13 C10 C4 114.4(5) . . ?
C12 C10 C4 107.3(5) . . ?
C15 C14 Gd1 75.7(3) . . ?
C14 C15 C16 126.2(6) . . ?
C14 C15 C19 114.9(5) . . ?
C16 C15 C19 118.8(5) . . ?
C14 C15 Gd1 75.9(3) . . ?
C16 C15 Gd1 70.2(3) . . ?
C19 C15 Gd1 127.3(4) . . ?
C15 C16 C17 130.9(6) . . ?
C15 C16 Gd1 80.1(3) . . ?
C17 C16 Gd1 76.3(3) . . ?
C18 C17 C16 126.0(5) . . ?
C18 C17 C23 117.4(5) . . ?
C16 C17 C23 116.6(5) . . ?
C18 C17 Gd1 78.1(3) . . ?
C16 C17 Gd1 73.1(3) . . ?
C23 C17 Gd1 120.5(3) . . ?
C17 C18 Gd1 73.1(3) . . ?
C22 C19 C21 107.2(5) . . ?
C22 C19 C20 109.3(5) . . ?
C21 C19 C20 105.9(5) . . ?
C22 C19 C15 107.3(5) . . ?
C21 C19 C15 114.4(5) . . ?
C20 C19 C15 112.6(5) . . ?
C24' C23 C26' 111(2) . . ?
C26 C23 C25 109.0(5) . . ?
C24' C23 C25' 107(2) . . ?
C26' C23 C25' 106(2) . . ?
C26 C23 C24 109.3(5) . . ?
C25 C23 C24 106.1(5) . . ?
C26 C23 C17 108.5(5) . . ?
C24' C23 C17 114(3) . . ?
C26' C23 C17 116(3) . . ?
C25 C23 C17 113.3(5) . . ?
C25' C23 C17 102(2) . . ?
C24 C23 C17 110.6(5) . . ?
C28 C27 Gd2 78.6(4) . . ?
C27 C28 C29 124.6(5) . . ?
C27 C28 C32 118.6(5) . . ?
C29 C28 C32 116.7(5) . . ?
C27 C28 Gd2 71.6(3) . . ?
C29 C28 Gd2 69.4(3) . . ?
C32 C28 Gd2 132.5(4) . . ?
C28 C29 C30 130.5(5) . . ?
C28 C29 Gd2 80.0(3) . . ?
C30 C29 Gd2 79.9(3) . . ?
C31 C30 C29 122.4(5) . . ?
C31 C30 C36 124.2(5) . . ?
C29 C30 C36 113.4(5) . . ?
C31 C30 Gd2 61.6(3) . . ?
C29 C30 Gd2 68.2(3) . . ?
C36 C30 Gd2 149.4(4) . . ?
C30 C31 Gd2 88.3(4) . . ?
C30 C31 Gd1 169.9(4) . . ?
Gd2 C31 Gd1 82.27(18) . . ?
C33 C32 C35 108.0(5) . . ?
C33 C32 C34 107.2(5) . . ?
C35 C32 C34 109.6(5) . . ?
C33 C32 C28 113.5(5) . . ?
C35 C32 C28 108.6(5) . . ?
C34 C32 C28 109.8(5) . . ?
C37 C36 C39 106.4(5) . . ?
C37 C36 C38 109.1(5) . . ?
C39 C36 C38 107.7(5) . . ?
C37 C36 C30 112.6(5) . . ?
C39 C36 C30 112.7(5) . . ?
C38 C36 C30 108.2(5) . . ?
C40 O1 C43 107.9(4) . . ?
C40 O1 Gd2 120.0(3) . . ?
C43 O1 Gd2 127.9(3) . . ?
O1 C40 C41 107.0(5) . . ?
C42 C41 C40 103.4(5) . . ?
C43 C42 C41 101.2(5) . . ?
O1 C43 C42 104.8(5) . . ?
C47' O2 C44' 109(2) . . ?
C47 O2 C44 108.9(5) . . ?
C47 O2 Gd2 122.9(7) . . ?
C47' O2 Gd2 117(3) . . ?
C44' O2 Gd2 101.2(16) . . ?
C44 O2 Gd2 112.3(4) . . ?
O2 C44 C45 105.4(6) . . ?
C46 C45 C44 107.2(7) . . ?
C45 C46 C47 103.5(7) . . ?
O2 C47 C46 105.4(8) . . ?
O2 C44' C45' 103.7(17) . . ?
C46' C45' C44' 106.1(14) . . ?
C45' C46' C47' 108.2(14) . . ?
O2 C47' C46' 104.0(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Gd1 Gd2 C31 140.1(2) . . . . ?
C5 Gd1 Gd2 C31 -114.4(2) . . . . ?
C3 Gd1 Gd2 C31 -166.6(2) . . . . ?
C2 Gd1 Gd2 C31 163.0(2) . . . . ?
C16 Gd1 Gd2 C31 9.2(3) . . . . ?
C4 Gd1 Gd2 C31 -137.1(2) . . . . ?
C17 Gd1 Gd2 C31 -39.8(3) . . . . ?
C18 Gd1 Gd2 C31 -126.9(5) . . . . ?
C15 Gd1 Gd2 C31 47.2(2) . . . . ?
C14 Gd1 Gd2 C31 82.7(2) . . . . ?
C1 Gd1 Gd2 O1 -133.1(2) . . . . ?
C5 Gd1 Gd2 O1 -27.6(2) . . . . ?
C31 Gd1 Gd2 O1 86.8(2) . . . . ?
C3 Gd1 Gd2 O1 -79.81(18) . . . . ?
C2 Gd1 Gd2 O1 -110.20(18) . . . . ?
C16 Gd1 Gd2 O1 96.0(2) . . . . ?
C4 Gd1 Gd2 O1 -50.27(17) . . . . ?
C17 Gd1 Gd2 O1 47.1(3) . . . . ?
C18 Gd1 Gd2 O1 -40.1(5) . . . . ?
C15 Gd1 Gd2 O1 134.04(19) . . . . ?
C14 Gd1 Gd2 O1 169.51(19) . . . . ?
C1 Gd1 Gd2 O2 -33.9(2) . . . . ?
C5 Gd1 Gd2 O2 71.6(2) . . . . ?
C31 Gd1 Gd2 O2 -174.0(2) . . . . ?
C3 Gd1 Gd2 O2 19.40(17) . . . . ?
C2 Gd1 Gd2 O2 -10.99(17) . . . . ?
C16 Gd1 Gd2 O2 -164.8(2) . . . . ?
C4 Gd1 Gd2 O2 48.94(15) . . . . ?
C17 Gd1 Gd2 O2 146.3(3) . . . . ?
C18 Gd1 Gd2 O2 59.1(5) . . . . ?
C15 Gd1 Gd2 O2 -126.75(18) . . . . ?
C14 Gd1 Gd2 O2 -91.28(18) . . . . ?
C1 Gd1 Gd2 C5 -105.5(2) . . . . ?
C31 Gd1 Gd2 C5 114.4(2) . . . . ?
C3 Gd1 Gd2 C5 -52.2(2) . . . . ?
C2 Gd1 Gd2 C5 -82.6(2) . . . . ?
C16 Gd1 Gd2 C5 123.6(3) . . . . ?
C4 Gd1 Gd2 C5 -22.7(2) . . . . ?
C17 Gd1 Gd2 C5 74.6(3) . . . . ?
C18 Gd1 Gd2 C5 -12.5(5) . . . . ?
C15 Gd1 Gd2 C5 161.6(2) . . . . ?
C14 Gd1 Gd2 C5 -162.9(2) . . . . ?
C5 Gd1 Gd2 C1 105.5(2) . . . . ?
C31 Gd1 Gd2 C1 -140.1(2) . . . . ?
C3 Gd1 Gd2 C1 53.3(2) . . . . ?
C2 Gd1 Gd2 C1 22.9(2) . . . . ?
C16 Gd1 Gd2 C1 -130.9(3) . . . . ?
C4 Gd1 Gd2 C1 82.8(2) . . . . ?
C17 Gd1 Gd2 C1 -179.9(3) . . . . ?
C18 Gd1 Gd2 C1 93.0(5) . . . . ?
C15 Gd1 Gd2 C1 -92.9(2) . . . . ?
C14 Gd1 Gd2 C1 -57.4(2) . . . . ?
C1 Gd1 Gd2 C29 121.1(2) . . . . ?
C5 Gd1 Gd2 C29 -133.4(2) . . . . ?
C31 Gd1 Gd2 C29 -19.0(2) . . . . ?
C3 Gd1 Gd2 C29 174.39(19) . . . . ?
C2 Gd1 Gd2 C29 144.00(19) . . . . ?
C16 Gd1 Gd2 C29 -9.8(2) . . . . ?
C4 Gd1 Gd2 C29 -156.08(18) . . . . ?
C17 Gd1 Gd2 C29 -58.8(3) . . . . ?
C18 Gd1 Gd2 C29 -145.9(5) . . . . ?
C15 Gd1 Gd2 C29 28.2(2) . . . . ?
C14 Gd1 Gd2 C29 63.7(2) . . . . ?
C1 Gd1 Gd2 C27 66.3(2) . . . . ?
C5 Gd1 Gd2 C27 171.8(2) . . . . ?
C31 Gd1 Gd2 C27 -73.8(2) . . . . ?
C3 Gd1 Gd2 C27 119.58(18) . . . . ?
C2 Gd1 Gd2 C27 89.19(18) . . . . ?
C16 Gd1 Gd2 C27 -64.6(2) . . . . ?
C4 Gd1 Gd2 C27 149.11(17) . . . . ?
C17 Gd1 Gd2 C27 -113.6(3) . . . . ?
C18 Gd1 Gd2 C27 159.3(5) . . . . ?
C15 Gd1 Gd2 C27 -26.57(19) . . . . ?
C14 Gd1 Gd2 C27 8.90(19) . . . . ?
C1 Gd1 Gd2 C28 88.9(2) . . . . ?
C5 Gd1 Gd2 C28 -165.6(2) . . . . ?
C31 Gd1 Gd2 C28 -51.2(2) . . . . ?
C3 Gd1 Gd2 C28 142.14(18) . . . . ?
C2 Gd1 Gd2 C28 111.76(18) . . . . ?
C16 Gd1 Gd2 C28 -42.0(2) . . . . ?
C4 Gd1 Gd2 C28 171.68(17) . . . . ?
C17 Gd1 Gd2 C28 -91.0(3) . . . . ?
C18 Gd1 Gd2 C28 -178.1(5) . . . . ?
C15 Gd1 Gd2 C28 -4.00(19) . . . . ?
C14 Gd1 Gd2 C28 31.5(2) . . . . ?
C1 Gd1 Gd2 C30 138.2(2) . . . . ?
C5 Gd1 Gd2 C30 -116.3(2) . . . . ?
C31 Gd1 Gd2 C30 -1.9(2) . . . . ?
C3 Gd1 Gd2 C30 -168.53(17) . . . . ?
C2 Gd1 Gd2 C30 161.08(17) . . . . ?
C16 Gd1 Gd2 C30 7.3(2) . . . . ?
C4 Gd1 Gd2 C30 -139.00(17) . . . . ?
C17 Gd1 Gd2 C30 -41.7(3) . . . . ?
C18 Gd1 Gd2 C30 -128.8(5) . . . . ?
C15 Gd1 Gd2 C30 45.32(19) . . . . ?
C14 Gd1 Gd2 C30 80.79(19) . . . . ?
C5 Gd1 C1 C2 84.2(3) . . . . ?
C31 Gd1 C1 C2 161.9(3) . . . . ?
C3 Gd1 C1 C2 22.2(3) . . . . ?
C16 Gd1 C1 C2 -104.8(4) . . . . ?
C4 Gd1 C1 C2 52.4(3) . . . . ?
C17 Gd1 C1 C2 -46.6(6) . . . . ?
C18 Gd1 C1 C2 -26.2(4) . . . . ?
C15 Gd1 C1 C2 -107.2(3) . . . . ?
C14 Gd1 C1 C2 -89.5(3) . . . . ?
Gd2 Gd1 C1 C2 133.6(4) . . . . ?
C5 Gd1 C1 Gd2 -49.40(17) . . . . ?
C31 Gd1 C1 Gd2 28.36(17) . . . . ?
C3 Gd1 C1 Gd2 -111.4(2) . . . . ?
C2 Gd1 C1 Gd2 -133.6(4) . . . . ?
C16 Gd1 C1 Gd2 121.6(3) . . . . ?
C4 Gd1 C1 Gd2 -81.15(16) . . . . ?
C17 Gd1 C1 Gd2 179.9(3) . . . . ?
C18 Gd1 C1 Gd2 -159.79(17) . . . . ?
C15 Gd1 C1 Gd2 119.24(16) . . . . ?
C14 Gd1 C1 Gd2 136.91(17) . . . . ?
C31 Gd2 C1 C2 -103.2(5) . . . . ?
O1 Gd2 C1 C2 24.1(7) . . . . ?
O2 Gd2 C1 C2 80.2(5) . . . . ?
C5 Gd2 C1 C2 -24.9(5) . . . . ?
C29 Gd2 C1 C2 -155.7(5) . . . . ?
C27 Gd2 C1 C2 179.5(5) . . . . ?
C28 Gd2 C1 C2 -179.8(5) . . . . ?
C30 Gd2 C1 C2 -120.4(5) . . . . ?
Gd1 Gd2 C1 C2 -73.8(5) . . . . ?
C31 Gd2 C1 Gd1 -29.44(17) . . . . ?
O1 Gd2 C1 Gd1 97.9(3) . . . . ?
O2 Gd2 C1 Gd1 153.99(15) . . . . ?
C5 Gd2 C1 Gd1 48.86(15) . . . . ?
C29 Gd2 C1 Gd1 -81.9(2) . . . . ?
C27 Gd2 C1 Gd1 -106.73(18) . . . . ?
C28 Gd2 C1 Gd1 -106.04(16) . . . . ?
C30 Gd2 C1 Gd1 -46.6(2) . . . . ?
Gd1 C1 C2 C3 -43.7(5) . . . . ?
Gd2 C1 C2 C3 28.8(8) . . . . ?
Gd1 C1 C2 C6 131.3(5) . . . . ?
Gd2 C1 C2 C6 -156.3(4) . . . . ?
Gd2 C1 C2 Gd1 72.5(4) . . . . ?
C5 Gd1 C2 C1 -87.5(3) . . . . ?
C31 Gd1 C2 C1 -21.2(4) . . . . ?
C3 Gd1 C2 C1 -141.9(5) . . . . ?
C16 Gd1 C2 C1 116.8(4) . . . . ?
C4 Gd1 C2 C1 -115.3(4) . . . . ?
C17 Gd1 C2 C1 156.1(3) . . . . ?
C18 Gd1 C2 C1 159.3(3) . . . . ?
C15 Gd1 C2 C1 88.8(3) . . . . ?
C14 Gd1 C2 C1 91.1(3) . . . . ?
Gd2 Gd1 C2 C1 -35.8(3) . . . . ?
C1 Gd1 C2 C3 141.9(5) . . . . ?
C5 Gd1 C2 C3 54.4(3) . . . . ?
C31 Gd1 C2 C3 120.7(3) . . . . ?
C16 Gd1 C2 C3 -101.3(4) . . . . ?
C4 Gd1 C2 C3 26.6(3) . . . . ?
C17 Gd1 C2 C3 -62.0(4) . . . . ?
C18 Gd1 C2 C3 -58.8(3) . . . . ?
C15 Gd1 C2 C3 -129.4(3) . . . . ?
C14 Gd1 C2 C3 -127.0(3) . . . . ?
Gd2 Gd1 C2 C3 106.1(3) . . . . ?
C1 Gd1 C2 C6 -113.5(7) . . . . ?
C5 Gd1 C2 C6 159.0(6) . . . . ?
C31 Gd1 C2 C6 -134.7(5) . . . . ?
C3 Gd1 C2 C6 104.6(7) . . . . ?
C16 Gd1 C2 C6 3.4(7) . . . . ?
C4 Gd1 C2 C6 131.2(6) . . . . ?
C17 Gd1 C2 C6 42.6(6) . . . . ?
C18 Gd1 C2 C6 45.8(6) . . . . ?
C15 Gd1 C2 C6 -24.7(6) . . . . ?
C14 Gd1 C2 C6 -22.4(6) . . . . ?
Gd2 Gd1 C2 C6 -149.3(6) . . . . ?
C1 C2 C3 C4 -24.1(9) . . . . ?
C6 C2 C3 C4 160.5(5) . . . . ?
Gd1 C2 C3 C4 -65.4(6) . . . . ?
C1 C2 C3 Gd1 41.3(5) . . . . ?
C6 C2 C3 Gd1 -134.1(4) . . . . ?
C1 Gd1 C3 C2 -21.9(3) . . . . ?
C5 Gd1 C3 C2 -113.6(3) . . . . ?
C31 Gd1 C3 C2 -82.0(4) . . . . ?
C16 Gd1 C3 C2 115.2(3) . . . . ?
C4 Gd1 C3 C2 -133.7(5) . . . . ?
C17 Gd1 C3 C2 132.2(3) . . . . ?
C18 Gd1 C3 C2 121.4(3) . . . . ?
C15 Gd1 C3 C2 72.3(4) . . . . ?
C14 Gd1 C3 C2 57.8(3) . . . . ?
Gd2 Gd1 C3 C2 -68.8(3) . . . . ?
C1 Gd1 C3 C4 111.7(4) . . . . ?
C5 Gd1 C3 C4 20.0(3) . . . . ?
C31 Gd1 C3 C4 51.6(4) . . . . ?
C2 Gd1 C3 C4 133.7(5) . . . . ?
C16 Gd1 C3 C4 -111.1(3) . . . . ?
C17 Gd1 C3 C4 -94.1(3) . . . . ?
C18 Gd1 C3 C4 -104.9(3) . . . . ?
C15 Gd1 C3 C4 -154.0(3) . . . . ?
C14 Gd1 C3 C4 -168.6(3) . . . . ?
Gd2 Gd1 C3 C4 64.9(3) . . . . ?
C2 C3 C4 C5 27.5(9) . . . . ?
Gd1 C3 C4 C5 -36.9(5) . . . . ?
C2 C3 C4 C10 -152.9(6) . . . . ?
Gd1 C3 C4 C10 142.7(4) . . . . ?
C2 C3 C4 Gd1 64.4(6) . . . . ?
C1 Gd1 C4 C5 88.9(3) . . . . ?
C31 Gd1 C4 C5 3.1(3) . . . . ?
C3 Gd1 C4 C5 144.9(5) . . . . ?
C2 Gd1 C4 C5 118.1(3) . . . . ?
C16 Gd1 C4 C5 -111.1(4) . . . . ?
C17 Gd1 C4 C5 -118.5(3) . . . . ?
C18 Gd1 C4 C5 -141.9(3) . . . . ?
C15 Gd1 C4 C5 -154.4(4) . . . . ?
C14 Gd1 C4 C5 161.7(3) . . . . ?
Gd2 Gd1 C4 C5 35.3(3) . . . . ?
C1 Gd1 C4 C3 -56.0(3) . . . . ?
C5 Gd1 C4 C3 -144.9(5) . . . . ?
C31 Gd1 C4 C3 -141.8(3) . . . . ?
C2 Gd1 C4 C3 -26.8(3) . . . . ?
C16 Gd1 C4 C3 104.0(4) . . . . ?
C17 Gd1 C4 C3 96.7(3) . . . . ?
C18 Gd1 C4 C3 73.2(3) . . . . ?
C15 Gd1 C4 C3 60.7(6) . . . . ?
C14 Gd1 C4 C3 16.9(4) . . . . ?
Gd2 Gd1 C4 C3 -109.6(3) . . . . ?
C1 Gd1 C4 C10 -160.3(7) . . . . ?
C5 Gd1 C4 C10 110.8(8) . . . . ?
C31 Gd1 C4 C10 113.8(7) . . . . ?
C3 Gd1 C4 C10 -104.4(8) . . . . ?
C2 Gd1 C4 C10 -131.1(7) . . . . ?
C16 Gd1 C4 C10 -0.3(8) . . . . ?
C17 Gd1 C4 C10 -7.7(7) . . . . ?
C18 Gd1 C4 C10 -31.2(7) . . . . ?
C15 Gd1 C4 C10 -43.7(9) . . . . ?
C14 Gd1 C4 C10 -87.5(7) . . . . ?
Gd2 Gd1 C4 C10 146.0(7) . . . . ?
C3 C4 C5 Gd1 38.9(5) . . . . ?
C10 C4 C5 Gd1 -140.7(5) . . . . ?
C3 C4 C5 Gd2 -36.7(8) . . . . ?
C10 C4 C5 Gd2 143.7(4) . . . . ?
Gd1 C4 C5 Gd2 -75.6(4) . . . . ?
C1 Gd1 C5 C4 -82.7(3) . . . . ?
C31 Gd1 C5 C4 -177.0(3) . . . . ?
C3 Gd1 C5 C4 -20.5(3) . . . . ?
C2 Gd1 C5 C4 -50.4(3) . . . . ?
C16 Gd1 C5 C4 105.5(4) . . . . ?
C17 Gd1 C5 C4 74.5(3) . . . . ?
C18 Gd1 C5 C4 42.7(4) . . . . ?
C15 Gd1 C5 C4 142.6(6) . . . . ?
C14 Gd1 C5 C4 -56.0(9) . . . . ?
Gd2 Gd1 C5 C4 -133.6(4) . . . . ?
C1 Gd1 C5 Gd2 50.88(16) . . . . ?
C31 Gd1 C5 Gd2 -43.45(16) . . . . ?
C3 Gd1 C5 Gd2 113.1(2) . . . . ?
C2 Gd1 C5 Gd2 83.22(16) . . . . ?
C16 Gd1 C5 Gd2 -120.9(2) . . . . ?
C4 Gd1 C5 Gd2 133.6(4) . . . . ?
C17 Gd1 C5 Gd2 -151.87(15) . . . . ?
C18 Gd1 C5 Gd2 176.26(15) . . . . ?
C15 Gd1 C5 Gd2 -83.8(7) . . . . ?
C14 Gd1 C5 Gd2 77.6(8) . . . . ?
C31 Gd2 C5 C4 122.7(5) . . . . ?
O1 Gd2 C5 C4 -124.4(5) . . . . ?
O2 Gd2 C5 C4 -52.7(5) . . . . ?
C1 Gd2 C5 C4 29.1(5) . . . . ?
C29 Gd2 C5 C4 149.9(5) . . . . ?
C27 Gd2 C5 C4 65.1(6) . . . . ?
C28 Gd2 C5 C4 111.2(6) . . . . ?
C30 Gd2 C5 C4 142.0(5) . . . . ?
Gd1 Gd2 C5 C4 77.4(5) . . . . ?
C31 Gd2 C5 Gd1 45.31(17) . . . . ?
O1 Gd2 C5 Gd1 158.20(16) . . . . ?
O2 Gd2 C5 Gd1 -130.06(13) . . . . ?
C1 Gd2 C5 Gd1 -48.32(16) . . . . ?
C29 Gd2 C5 Gd1 72.5(2) . . . . ?
C27 Gd2 C5 Gd1 -12.3(3) . . . . ?
C28 Gd2 C5 Gd1 33.9(5) . . . . ?
C30 Gd2 C5 Gd1 64.59(17) . . . . ?
C1 C2 C6 C7 4.1(8) . . . . ?
C3 C2 C6 C7 179.4(5) . . . . ?
Gd1 C2 C6 C7 92.2(7) . . . . ?
C1 C2 C6 C9 124.1(6) . . . . ?
C3 C2 C6 C9 -60.5(6) . . . . ?
Gd1 C2 C6 C9 -147.7(5) . . . . ?
C1 C2 C6 C8 -116.3(6) . . . . ?
C3 C2 C6 C8 59.1(6) . . . . ?
Gd1 C2 C6 C8 -28.1(8) . . . . ?
C5 C4 C10 C11 17.8(8) . . . . ?
C3 C4 C10 C11 -161.8(5) . . . . ?
Gd1 C4 C10 C11 -72.6(8) . . . . ?
C5 C4 C10 C13 140.7(5) . . . . ?
C3 C4 C10 C13 -38.9(7) . . . . ?
Gd1 C4 C10 C13 50.3(9) . . . . ?
C5 C4 C10 C12 -100.6(6) . . . . ?
C3 C4 C10 C12 79.8(6) . . . . ?
Gd1 C4 C10 C12 169.0(5) . . . . ?
C1 Gd1 C14 C15 -144.3(4) . . . . ?
C5 Gd1 C14 C15 -170.2(7) . . . . ?
C31 Gd1 C14 C15 -52.5(4) . . . . ?
C3 Gd1 C14 C15 158.0(3) . . . . ?
C2 Gd1 C14 C15 -175.6(4) . . . . ?
C16 Gd1 C14 C15 24.5(3) . . . . ?
C4 Gd1 C14 C15 148.8(3) . . . . ?
C17 Gd1 C14 C15 54.4(4) . . . . ?
C18 Gd1 C14 C15 85.2(4) . . . . ?
Gd2 Gd1 C14 C15 -103.2(3) . . . . ?
Gd1 C14 C15 C16 -51.9(6) . . . . ?
Gd1 C14 C15 C19 125.0(5) . . . . ?
C1 Gd1 C15 C14 39.7(4) . . . . ?
C5 Gd1 C15 C14 170.6(6) . . . . ?
C31 Gd1 C15 C14 131.2(4) . . . . ?
C3 Gd1 C15 C14 -30.0(5) . . . . ?
C2 Gd1 C15 C14 5.0(4) . . . . ?
C16 Gd1 C15 C14 -137.5(6) . . . . ?
C4 Gd1 C15 C14 -70.0(6) . . . . ?
C17 Gd1 C15 C14 -112.5(4) . . . . ?
C18 Gd1 C15 C14 -83.4(4) . . . . ?
Gd2 Gd1 C15 C14 98.3(4) . . . . ?
C1 Gd1 C15 C16 177.2(3) . . . . ?
C5 Gd1 C15 C16 -51.9(8) . . . . ?
C31 Gd1 C15 C16 -91.2(4) . . . . ?
C3 Gd1 C15 C16 107.6(4) . . . . ?
C2 Gd1 C15 C16 142.5(3) . . . . ?
C4 Gd1 C15 C16 67.6(6) . . . . ?
C17 Gd1 C15 C16 25.0(3) . . . . ?
C18 Gd1 C15 C16 54.2(4) . . . . ?
C14 Gd1 C15 C16 137.5(6) . . . . ?
Gd2 Gd1 C15 C16 -124.1(3) . . . . ?
C1 Gd1 C15 C19 -71.2(5) . . . . ?
C5 Gd1 C15 C19 59.8(9) . . . . ?
C31 Gd1 C15 C19 20.4(5) . . . . ?
C3 Gd1 C15 C19 -140.8(4) . . . . ?
C2 Gd1 C15 C19 -105.8(5) . . . . ?
C16 Gd1 C15 C19 111.6(6) . . . . ?
C4 Gd1 C15 C19 179.2(4) . . . . ?
C17 Gd1 C15 C19 136.7(5) . . . . ?
C18 Gd1 C15 C19 165.8(5) . . . . ?
C14 Gd1 C15 C19 -110.8(6) . . . . ?
Gd2 Gd1 C15 C19 -12.5(5) . . . . ?
C14 C15 C16 C17 -7.8(10) . . . . ?
C19 C15 C16 C17 175.5(5) . . . . ?
Gd1 C15 C16 C17 -62.0(6) . . . . ?
C14 C15 C16 Gd1 54.2(6) . . . . ?
C19 C15 C16 Gd1 -122.5(5) . . . . ?
C1 Gd1 C16 C15 -4.3(5) . . . . ?
C5 Gd1 C16 C15 162.1(3) . . . . ?
C31 Gd1 C16 C15 89.1(4) . . . . ?
C3 Gd1 C16 C15 -103.7(4) . . . . ?
C2 Gd1 C16 C15 -55.9(5) . . . . ?
C4 Gd1 C16 C15 -150.5(3) . . . . ?
C17 Gd1 C16 C15 -136.6(5) . . . . ?
C18 Gd1 C16 C15 -111.3(4) . . . . ?
C14 Gd1 C16 C15 -23.4(3) . . . . ?
Gd2 Gd1 C16 C15 82.3(4) . . . . ?
C1 Gd1 C16 C17 132.3(4) . . . . ?
C5 Gd1 C16 C17 -61.3(4) . . . . ?
C31 Gd1 C16 C17 -134.3(3) . . . . ?
C3 Gd1 C16 C17 32.9(4) . . . . ?
C2 Gd1 C16 C17 80.7(4) . . . . ?
C4 Gd1 C16 C17 -13.8(5) . . . . ?
C18 Gd1 C16 C17 25.4(3) . . . . ?
C15 Gd1 C16 C17 136.6(5) . . . . ?
C14 Gd1 C16 C17 113.2(4) . . . . ?
Gd2 Gd1 C16 C17 -141.1(3) . . . . ?
C15 C16 C17 C18 2.6(10) . . . . ?
Gd1 C16 C17 C18 -60.9(5) . . . . ?
C15 C16 C17 C23 179.6(6) . . . . ?
Gd1 C16 C17 C23 116.1(4) . . . . ?
C15 C16 C17 Gd1 63.5(6) . . . . ?
C1 Gd1 C17 C18 34.9(6) . . . . ?
C5 Gd1 C17 C18 -87.1(4) . . . . ?
C31 Gd1 C17 C18 -176.0(3) . . . . ?
C3 Gd1 C17 C18 -22.8(4) . . . . ?
C2 Gd1 C17 C18 6.5(4) . . . . ?
C16 Gd1 C17 C18 133.7(5) . . . . ?
C4 Gd1 C17 C18 -56.0(4) . . . . ?
C15 Gd1 C17 C18 109.4(4) . . . . ?
C14 Gd1 C17 C18 81.4(4) . . . . ?
Gd2 Gd1 C17 C18 -145.4(3) . . . . ?
C1 Gd1 C17 C16 -98.8(5) . . . . ?
C5 Gd1 C17 C16 139.1(3) . . . . ?
C31 Gd1 C17 C16 50.3(4) . . . . ?
C3 Gd1 C17 C16 -156.5(3) . . . . ?
C2 Gd1 C17 C16 -127.2(3) . . . . ?
C4 Gd1 C17 C16 170.3(3) . . . . ?
C18 Gd1 C17 C16 -133.7(5) . . . . ?
C15 Gd1 C17 C16 -24.3(3) . . . . ?
C14 Gd1 C17 C16 -52.3(3) . . . . ?
Gd2 Gd1 C17 C16 80.9(4) . . . . ?
C1 Gd1 C17 C23 149.8(4) . . . . ?
C5 Gd1 C17 C23 27.8(5) . . . . ?
C31 Gd1 C17 C23 -61.0(4) . . . . ?
C3 Gd1 C17 C23 92.1(4) . . . . ?
C2 Gd1 C17 C23 121.5(4) . . . . ?
C16 Gd1 C17 C23 -111.4(6) . . . . ?
C4 Gd1 C17 C23 59.0(4) . . . . ?
C18 Gd1 C17 C23 114.9(6) . . . . ?
C15 Gd1 C17 C23 -135.7(5) . . . . ?
C14 Gd1 C17 C23 -163.6(5) . . . . ?
Gd2 Gd1 C17 C23 -30.4(6) . . . . ?
C16 C17 C18 Gd1 58.7(5) . . . . ?
C23 C17 C18 Gd1 -118.3(4) . . . . ?
C1 Gd1 C18 C17 -161.3(3) . . . . ?
C5 Gd1 C18 C17 107.8(3) . . . . ?
C31 Gd1 C18 C17 5.9(5) . . . . ?
C3 Gd1 C18 C17 158.3(4) . . . . ?
C2 Gd1 C18 C17 -174.8(3) . . . . ?
C16 Gd1 C18 C17 -27.0(3) . . . . ?
C4 Gd1 C18 C17 128.0(3) . . . . ?
C15 Gd1 C18 C17 -56.7(3) . . . . ?
C14 Gd1 C18 C17 -87.3(4) . . . . ?
Gd2 Gd1 C18 C17 118.2(5) . . . . ?
C14 C15 C19 C22 68.0(6) . . . . ?
C16 C15 C19 C22 -114.9(6) . . . . ?
Gd1 C15 C19 C22 159.0(4) . . . . ?
C14 C15 C19 C21 -173.2(5) . . . . ?
C16 C15 C19 C21 3.9(8) . . . . ?
Gd1 C15 C19 C21 -82.2(6) . . . . ?
C14 C15 C19 C20 -52.2(7) . . . . ?
C16 C15 C19 C20 124.9(6) . . . . ?
Gd1 C15 C19 C20 38.7(7) . . . . ?
C18 C17 C23 C26 -118.2(6) . . . . ?
C16 C17 C23 C26 64.5(7) . . . . ?
Gd1 C17 C23 C26 149.8(5) . . . . ?
C18 C17 C23 C24' 37(3) . . . . ?
C16 C17 C23 C24' -141(3) . . . . ?
Gd1 C17 C23 C24' -55(3) . . . . ?
C18 C17 C23 C26' 168(3) . . . . ?
C16 C17 C23 C26' -10(3) . . . . ?
Gd1 C17 C23 C26' 76(3) . . . . ?
C18 C17 C23 C25 3.0(7) . . . . ?
C16 C17 C23 C25 -174.3(6) . . . . ?
Gd1 C17 C23 C25 -89.1(6) . . . . ?
C18 C17 C23 C25' -78(2) . . . . ?
C16 C17 C23 C25' 105(2) . . . . ?
Gd1 C17 C23 C25' -170(2) . . . . ?
C18 C17 C23 C24 122.0(6) . . . . ?
C16 C17 C23 C24 -55.4(7) . . . . ?
Gd1 C17 C23 C24 29.9(6) . . . . ?
C31 Gd2 C27 C28 84.8(3) . . . . ?
O1 Gd2 C27 C28 -22.9(4) . . . . ?
O2 Gd2 C27 C28 -97.6(3) . . . . ?
C5 Gd2 C27 C28 142.7(3) . . . . ?
C1 Gd2 C27 C28 178.7(4) . . . . ?
C29 Gd2 C27 C28 23.2(3) . . . . ?
C30 Gd2 C27 C28 54.1(3) . . . . ?
Gd1 Gd2 C27 C28 133.6(3) . . . . ?
Gd2 C27 C28 C29 -47.1(5) . . . . ?
Gd2 C27 C28 C32 129.1(5) . . . . ?
C31 Gd2 C28 C27 -88.4(3) . . . . ?
O1 Gd2 C28 C27 164.0(3) . . . . ?
O2 Gd2 C28 C27 87.3(3) . . . . ?
C5 Gd2 C28 C27 -76.8(5) . . . . ?
C1 Gd2 C28 C27 -1.3(4) . . . . ?
C29 Gd2 C28 C27 -139.9(5) . . . . ?
C30 Gd2 C28 C27 -113.3(4) . . . . ?
Gd1 Gd2 C28 C27 -50.5(3) . . . . ?
C31 Gd2 C28 C29 51.5(3) . . . . ?
O1 Gd2 C28 C29 -56.1(3) . . . . ?
O2 Gd2 C28 C29 -132.9(3) . . . . ?
C5 Gd2 C28 C29 63.1(6) . . . . ?
C1 Gd2 C28 C29 138.6(3) . . . . ?
C27 Gd2 C28 C29 139.9(5) . . . . ?
C30 Gd2 C28 C29 26.6(3) . . . . ?
Gd1 Gd2 C28 C29 89.3(3) . . . . ?
C31 Gd2 C28 C32 159.4(5) . . . . ?
O1 Gd2 C28 C32 51.7(5) . . . . ?
O2 Gd2 C28 C32 -25.0(5) . . . . ?
C5 Gd2 C28 C32 170.9(4) . . . . ?
C1 Gd2 C28 C32 -113.6(5) . . . . ?
C29 Gd2 C28 C32 107.9(6) . . . . ?
C27 Gd2 C28 C32 -112.3(6) . . . . ?
C30 Gd2 C28 C32 134.4(6) . . . . ?
Gd1 Gd2 C28 C32 -162.8(5) . . . . ?
C27 C28 C29 C30 -19.4(10) . . . . ?
C32 C28 C29 C30 164.3(6) . . . . ?
Gd2 C28 C29 C30 -67.4(6) . . . . ?
C27 C28 C29 Gd2 48.0(6) . . . . ?
C32 C28 C29 Gd2 -128.2(5) . . . . ?
C31 Gd2 C29 C28 -118.0(4) . . . . ?
O1 Gd2 C29 C28 128.8(3) . . . . ?
O2 Gd2 C29 C28 56.2(4) . . . . ?
C5 Gd2 C29 C28 -149.3(3) . . . . ?
C1 Gd2 C29 C28 -51.3(4) . . . . ?
C27 Gd2 C29 C28 -22.6(3) . . . . ?
C30 Gd2 C29 C28 -134.5(5) . . . . ?
Gd1 Gd2 C29 C28 -101.3(3) . . . . ?
C31 Gd2 C29 C30 16.5(3) . . . . ?
O1 Gd2 C29 C30 -96.7(3) . . . . ?
O2 Gd2 C29 C30 -169.2(3) . . . . ?
C5 Gd2 C29 C30 -14.7(4) . . . . ?
C1 Gd2 C29 C30 83.2(4) . . . . ?
C27 Gd2 C29 C30 111.9(4) . . . . ?
C28 Gd2 C29 C30 134.5(5) . . . . ?
Gd1 Gd2 C29 C30 33.3(3) . . . . ?
C28 C29 C30 C31 36.8(10) . . . . ?
Gd2 C29 C30 C31 -30.6(5) . . . . ?
C28 C29 C30 C36 -145.7(6) . . . . ?
Gd2 C29 C30 C36 146.9(4) . . . . ?
C28 C29 C30 Gd2 67.4(6) . . . . ?
O1 Gd2 C30 C31 -124.1(3) . . . . ?
O2 Gd2 C30 C31 170.1(3) . . . . ?
C5 Gd2 C30 C31 -40.2(4) . . . . ?
C1 Gd2 C30 C31 35.9(4) . . . . ?
C29 Gd2 C30 C31 150.7(5) . . . . ?
C27 Gd2 C30 C31 96.5(4) . . . . ?
C28 Gd2 C30 C31 125.1(4) . . . . ?
Gd1 Gd2 C30 C31 2.9(3) . . . . ?
C31 Gd2 C30 C29 -150.7(5) . . . . ?
O1 Gd2 C30 C29 85.2(3) . . . . ?
O2 Gd2 C30 C29 19.3(5) . . . . ?
C5 Gd2 C30 C29 169.1(3) . . . . ?
C1 Gd2 C30 C29 -114.8(3) . . . . ?
C27 Gd2 C30 C29 -54.3(3) . . . . ?
C28 Gd2 C30 C29 -25.6(3) . . . . ?
Gd1 Gd2 C30 C29 -147.8(3) . . . . ?
C31 Gd2 C30 C36 109.8(9) . . . . ?
O1 Gd2 C30 C36 -14.3(8) . . . . ?
O2 Gd2 C30 C36 -80.1(9) . . . . ?
C5 Gd2 C30 C36 69.6(8) . . . . ?
C1 Gd2 C30 C36 145.7(7) . . . . ?
C29 Gd2 C30 C36 -99.5(8) . . . . ?
C27 Gd2 C30 C36 -153.7(8) . . . . ?
C28 Gd2 C30 C36 -125.1(8) . . . . ?
Gd1 Gd2 C30 C36 112.7(8) . . . . ?
C29 C30 C31 Gd2 32.5(6) . . . . ?
C36 C30 C31 Gd2 -144.7(5) . . . . ?
C29 C30 C31 Gd1 11(3) . . . . ?
C36 C30 C31 Gd1 -166(2) . . . . ?
Gd2 C30 C31 Gd1 -21(2) . . . . ?
O1 Gd2 C31 C30 62.0(4) . . . . ?
C5 Gd2 C31 C30 140.0(4) . . . . ?
C1 Gd2 C31 C30 -148.0(3) . . . . ?
C29 Gd2 C31 C30 -17.4(3) . . . . ?
C27 Gd2 C31 C30 -75.4(3) . . . . ?
C28 Gd2 C31 C30 -44.9(3) . . . . ?
Gd1 Gd2 C31 C30 -176.3(4) . . . . ?
O1 Gd2 C31 Gd1 -121.75(14) . . . . ?
C5 Gd2 C31 Gd1 -43.74(16) . . . . ?
C1 Gd2 C31 Gd1 28.30(17) . . . . ?
C29 Gd2 C31 Gd1 158.9(2) . . . . ?
C27 Gd2 C31 Gd1 100.84(17) . . . . ?
C28 Gd2 C31 Gd1 131.38(18) . . . . ?
C30 Gd2 C31 Gd1 176.3(4) . . . . ?
C1 Gd1 C31 C30 -8(2) . . . . ?
C5 Gd1 C31 C30 67(2) . . . . ?
C3 Gd1 C31 C30 40(3) . . . . ?
C2 Gd1 C31 C30 2(3) . . . . ?
C16 Gd1 C31 C30 -152(2) . . . . ?
C4 Gd1 C31 C30 65(2) . . . . ?
C17 Gd1 C31 C30 -175(2) . . . . ?
C18 Gd1 C31 C30 -178(2) . . . . ?
C15 Gd1 C31 C30 -123(2) . . . . ?
C14 Gd1 C31 C30 -100(2) . . . . ?
Gd2 Gd1 C31 C30 22(2) . . . . ?
C1 Gd1 C31 Gd2 -30.09(18) . . . . ?
C5 Gd1 C31 Gd2 45.27(15) . . . . ?
C3 Gd1 C31 Gd2 18.0(3) . . . . ?
C2 Gd1 C31 Gd2 -19.3(2) . . . . ?
C16 Gd1 C31 Gd2 -173.89(17) . . . . ?
C4 Gd1 C31 Gd2 43.67(19) . . . . ?
C17 Gd1 C31 Gd2 163.04(13) . . . . ?
C18 Gd1 C31 Gd2 160.0(2) . . . . ?
C15 Gd1 C31 Gd2 -144.16(16) . . . . ?
C14 Gd1 C31 Gd2 -122.01(16) . . . . ?
C27 C28 C32 C33 -1.1(8) . . . . ?
C29 C28 C32 C33 175.4(6) . . . . ?
Gd2 C28 C32 C33 89.6(6) . . . . ?
C27 C28 C32 C35 119.1(6) . . . . ?
C29 C28 C32 C35 -64.5(7) . . . . ?
Gd2 C28 C32 C35 -150.2(4) . . . . ?
C27 C28 C32 C34 -121.1(6) . . . . ?
C29 C28 C32 C34 55.4(7) . . . . ?
Gd2 C28 C32 C34 -30.4(7) . . . . ?
C31 C30 C36 C37 122.5(6) . . . . ?
C29 C30 C36 C37 -54.9(7) . . . . ?
Gd2 C30 C36 C37 31.5(10) . . . . ?
C31 C30 C36 C39 2.2(8) . . . . ?
C29 C30 C36 C39 -175.2(5) . . . . ?
Gd2 C30 C36 C39 -88.8(8) . . . . ?
C31 C30 C36 C38 -116.8(6) . . . . ?
C29 C30 C36 C38 65.8(7) . . . . ?
Gd2 C30 C36 C38 152.2(6) . . . . ?
C31 Gd2 O1 C40 28.2(4) . . . . ?
O2 Gd2 O1 C40 -153.0(4) . . . . ?
C5 Gd2 O1 C40 -47.0(4) . . . . ?
C1 Gd2 O1 C40 -93.5(5) . . . . ?
C29 Gd2 O1 C40 86.4(4) . . . . ?
C27 Gd2 O1 C40 123.3(4) . . . . ?
C28 Gd2 O1 C40 111.4(4) . . . . ?
C30 Gd2 O1 C40 54.6(4) . . . . ?
Gd1 Gd2 O1 C40 -26.7(4) . . . . ?
C31 Gd2 O1 C43 -125.8(5) . . . . ?
O2 Gd2 O1 C43 53.0(4) . . . . ?
C5 Gd2 O1 C43 158.9(5) . . . . ?
C1 Gd2 O1 C43 112.5(5) . . . . ?
C29 Gd2 O1 C43 -67.7(5) . . . . ?
C27 Gd2 O1 C43 -30.7(5) . . . . ?
C28 Gd2 O1 C43 -42.6(5) . . . . ?
C30 Gd2 O1 C43 -99.4(5) . . . . ?
Gd1 Gd2 O1 C43 179.3(4) . . . . ?
C43 O1 C40 C41 8.4(7) . . . . ?
Gd2 O1 C40 C41 -150.3(4) . . . . ?
O1 C40 C41 C42 16.5(7) . . . . ?
C40 C41 C42 C43 -33.6(6) . . . . ?
C40 O1 C43 C42 -30.5(6) . . . . ?
Gd2 O1 C43 C42 126.0(4) . . . . ?
C41 C42 C43 O1 39.7(6) . . . . ?
O1 Gd2 O2 C47 -158.8(8) . . . . ?
C5 Gd2 O2 C47 122.6(8) . . . . ?
C1 Gd2 O2 C47 51.7(8) . . . . ?
C29 Gd2 O2 C47 -76.2(8) . . . . ?
C27 Gd2 O2 C47 -20.6(8) . . . . ?
C28 Gd2 O2 C47 -50.6(8) . . . . ?
C30 Gd2 O2 C47 -87.8(8) . . . . ?
Gd1 Gd2 O2 C47 76.0(8) . . . . ?
O1 Gd2 O2 C47' -164(3) . . . . ?
C5 Gd2 O2 C47' 118(3) . . . . ?
C1 Gd2 O2 C47' 47(3) . . . . ?
C29 Gd2 O2 C47' -81(3) . . . . ?
C27 Gd2 O2 C47' -26(3) . . . . ?
C28 Gd2 O2 C47' -56(3) . . . . ?
C30 Gd2 O2 C47' -93(3) . . . . ?
Gd1 Gd2 O2 C47' 71(3) . . . . ?
O1 Gd2 O2 C44' 79(2) . . . . ?
C5 Gd2 O2 C44' 0(2) . . . . ?
C1 Gd2 O2 C44' -71(2) . . . . ?
C29 Gd2 O2 C44' 161(2) . . . . ?
C27 Gd2 O2 C44' -143(2) . . . . ?
C28 Gd2 O2 C44' -173(2) . . . . ?
C30 Gd2 O2 C44' 150(2) . . . . ?
Gd1 Gd2 O2 C44' -46(2) . . . . ?
O1 Gd2 O2 C44 68.2(5) . . . . ?
C5 Gd2 O2 C44 -10.4(5) . . . . ?
C1 Gd2 O2 C44 -81.3(5) . . . . ?
C29 Gd2 O2 C44 150.8(5) . . . . ?
C27 Gd2 O2 C44 -153.6(5) . . . . ?
C28 Gd2 O2 C44 176.4(5) . . . . ?
C30 Gd2 O2 C44 139.2(5) . . . . ?
Gd1 Gd2 O2 C44 -57.0(5) . . . . ?
C47 O2 C44 C45 -10.1(16) . . . . ?
C47' O2 C44 C45 -2(4) . . . . ?
C44' O2 C44 C45 85(6) . . . . ?
Gd2 O2 C44 C45 129.4(9) . . . . ?
O2 C44 C45 C46 -10.2(14) . . . . ?
C44 C45 C46 C47 25.1(15) . . . . ?
C47' O2 C47 C46 -73(13) . . . . ?
C44' O2 C47 C46 10(3) . . . . ?
C44 O2 C47 C46 25.9(16) . . . . ?
Gd2 O2 C47 C46 -108.5(10) . . . . ?
C45 C46 C47 O2 -31.3(16) . . . . ?
C47 O2 C44' C45' 24(5) . . . . ?
C47' O2 C44' C45' 32(6) . . . . ?
C44 O2 C44' C45' -66(6) . . . . ?
Gd2 O2 C44' C45' 155(4) . . . . ?
O2 C44' C45' C46' -22(6) . . . . ?
C44' C45' C46' C47' 5(7) . . . . ?
C47 O2 C47' C46' 71(11) . . . . ?
C44' O2 C47' C46' -29(7) . . . . ?
C44 O2 C47' C46' -13(6) . . . . ?
Gd2 O2 C47' C46' -142(4) . . . . ?
C45' C46' C47' O2 14(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        75.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.096


# start Validation Reply Form
_vrf_PLAT412_ra12fr              
;
PROBLEM: Short Intra XH3 .. XHn     H16      ..H26F             1.63 Ang.  
RESPONSE: H26F belongs to a minor (12%) disorder component and its
position may be associated with a high uncertainty.
;
####################################################################### 
# 
# 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_ra13fr
_database_code_depnum_ccdc_archive 'CCDC 1855365'
_audit_update_record             
;
2018-07-12 deposited with the CCDC.
2018-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H82 Er2 O2'
_chemical_formula_weight         1013.65

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'
Er Er -0.2586 4.9576 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

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

_cell_length_a                   10.0818(2)
_cell_length_b                   20.1270(4)
_cell_length_c                   22.6200(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4589.97(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    28911
_cell_measurement_theta_min      2.4350
_cell_measurement_theta_max      30.3080

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2064
_exptl_absorpt_coefficient_mu    3.665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84845
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1419
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            122576
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         30.03
_reflns_number_total             13338
_reflns_number_gt                12202
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97

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

 The t-butyl group at C23 is disordered over two positions. The THF at O2
 is also disordered over two positions; the O2 and C44 sites are common
 to both.
 Appropriate restraints were employed to improve refinement stability,
 but the dimensions of the minor components are not entirely satisfactory.
 Dimensions of disordered groups should always be interpreted with
 caution.

 CH and CH2 hydrogen atoms of the pentadienyl ligands were refined freely,
 but with C-H distance restraints (SADI) for chemically equivalent
 hydrogens.

 The compound crystallizes by accident in a chiral (Sohncke) space group;
 it is not enantiomerically pure.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0130P)²+2.5558P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.026(6)
_chemical_absolute_configuration .
_refine_ls_number_reflns         13338
_refine_ls_number_parameters     549
_refine_ls_number_restraints     89
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0253
_refine_ls_wR_factor_ref         0.0470
_refine_ls_wR_factor_gt          0.0450
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.098
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.729627(12) 0.531179(8) 0.547200(5) 0.01119(3) Uani 1 1 d . . .
Er2 Er 0.609640(12) 0.467975(7) 0.662145(5) 0.01109(3) Uani 1 1 d . B .
C1 C 0.5451(3) 0.56895(16) 0.60319(14) 0.0135(6) Uani 1 1 d D . .
H1 H 0.456(2) 0.5669(16) 0.5983(14) 0.010(9) Uiso 1 1 d D . .
C2 C 0.6055(3) 0.63084(14) 0.59778(13) 0.0119(6) Uani 1 1 d . . .
C3 C 0.7450(3) 0.64022(15) 0.60556(14) 0.0148(7) Uani 1 1 d D . .
H3 H 0.774(3) 0.6796(12) 0.5968(14) 0.015(9) Uiso 1 1 d D . .
C4 C 0.8386(3) 0.59870(15) 0.63755(14) 0.0121(6) Uani 1 1 d . . .
C5 C 0.8151(3) 0.53174(18) 0.64610(12) 0.0141(6) Uani 1 1 d D . .
H5 H 0.882(3) 0.5117(17) 0.6663(15) 0.032(11) Uiso 1 1 d D . .
C6 C 0.5300(3) 0.69504(15) 0.57894(15) 0.0173(7) Uani 1 1 d . . .
C7 C 0.3815(4) 0.68391(18) 0.57059(19) 0.0313(9) Uani 1 1 d . . .
H7A H 0.3670 0.6531 0.5377 0.047 Uiso 1 1 calc R . .
H7B H 0.3382 0.7264 0.5618 0.047 Uiso 1 1 calc R . .
H7C H 0.3438 0.6651 0.6069 0.047 Uiso 1 1 calc R . .
C8 C 0.5845(4) 0.72268(17) 0.52061(15) 0.0288(9) Uani 1 1 d . . .
H8A H 0.5747 0.6892 0.4894 0.043 Uiso 1 1 calc R . .
H8B H 0.6786 0.7337 0.5254 0.043 Uiso 1 1 calc R . .
H8C H 0.5351 0.7628 0.5097 0.043 Uiso 1 1 calc R . .
C9 C 0.5488(4) 0.74881(16) 0.62653(15) 0.0227(8) Uani 1 1 d . . .
H9A H 0.5036 0.7896 0.6142 0.034 Uiso 1 1 calc R . .
H9B H 0.6436 0.7578 0.6317 0.034 Uiso 1 1 calc R . .
H9C H 0.5111 0.7333 0.6640 0.034 Uiso 1 1 calc R . .
C10 C 0.9617(3) 0.63535(15) 0.66178(15) 0.0162(6) Uani 1 1 d . . .
C11 C 1.0733(3) 0.58812(18) 0.67866(17) 0.0256(8) Uani 1 1 d . . .
H11A H 1.1509 0.6138 0.6913 0.038 Uiso 1 1 calc R . .
H11B H 1.0969 0.5607 0.6444 0.038 Uiso 1 1 calc R . .
H11C H 1.0441 0.5594 0.7111 0.038 Uiso 1 1 calc R . .
C12 C 0.9178(4) 0.67200(17) 0.71765(15) 0.0230(8) Uani 1 1 d . . .
H12A H 0.8799 0.6402 0.7458 0.034 Uiso 1 1 calc R . .
H12B H 0.8508 0.7053 0.7073 0.034 Uiso 1 1 calc R . .
H12C H 0.9945 0.6940 0.7357 0.034 Uiso 1 1 calc R . .
C13 C 1.0205(4) 0.68717(17) 0.61924(16) 0.0230(8) Uani 1 1 d . . .
H13A H 0.9560 0.7229 0.6129 0.034 Uiso 1 1 calc R . .
H13B H 1.0413 0.6659 0.5814 0.034 Uiso 1 1 calc R . .
H13C H 1.1018 0.7057 0.6364 0.034 Uiso 1 1 calc R . .
C14 C 0.5893(3) 0.55291(16) 0.44624(16) 0.0186(7) Uani 1 1 d D . .
H14A H 0.5005(19) 0.5531(19) 0.4422(17) 0.033(12) Uiso 1 1 d D . .
H14B H 0.624(4) 0.5937(12) 0.4486(18) 0.039 Uiso 1 1 d D . .
C15 C 0.6618(3) 0.49673(16) 0.43273(14) 0.0154(7) Uani 1 1 d . . .
C16 C 0.8011(3) 0.48980(16) 0.44088(14) 0.0152(7) Uani 1 1 d D . .
H16 H 0.829(3) 0.4507(13) 0.4305(15) 0.018 Uiso 1 1 d D . .
C17 C 0.9014(3) 0.53706(17) 0.45602(12) 0.0152(6) Uani 1 1 d . A .
C18 C 0.8784(4) 0.60280(16) 0.46953(14) 0.0169(7) Uani 1 1 d D . .
H18A H 0.805(2) 0.6248(14) 0.4609(14) 0.009(8) Uiso 1 1 d D . .
H18B H 0.943(3) 0.6315(14) 0.4788(15) 0.019(10) Uiso 1 1 d D . .
C19 C 0.5807(3) 0.43598(16) 0.40979(14) 0.0166(7) Uani 1 1 d . . .
C20 C 0.4625(3) 0.41965(17) 0.44979(16) 0.0219(7) Uani 1 1 d . . .
H20A H 0.4074 0.3857 0.4309 0.033 Uiso 1 1 calc R . .
H20B H 0.4097 0.4599 0.4562 0.033 Uiso 1 1 calc R . .
H20C H 0.4949 0.4030 0.4879 0.033 Uiso 1 1 calc R . .
C21 C 0.6613(4) 0.37256(16) 0.40281(16) 0.0222(8) Uani 1 1 d . . .
H21A H 0.7030 0.3613 0.4406 0.033 Uiso 1 1 calc R . .
H21B H 0.7300 0.3793 0.3728 0.033 Uiso 1 1 calc R . .
H21C H 0.6027 0.3362 0.3905 0.033 Uiso 1 1 calc R . .
C22 C 0.5269(4) 0.45544(18) 0.34840(14) 0.0258(8) Uani 1 1 d . . .
H22A H 0.4727 0.4191 0.3327 0.039 Uiso 1 1 calc R . .
H22B H 0.6013 0.4640 0.3216 0.039 Uiso 1 1 calc R . .
H22C H 0.4726 0.4956 0.3519 0.039 Uiso 1 1 calc R . .
C23 C 1.0454(3) 0.51001(16) 0.46131(15) 0.0185(7) Uani 1 1 d D . .
C24 C 1.0527(5) 0.4500(2) 0.5031(3) 0.0327(16) Uani 0.729(7) 1 d PD A 1
H24A H 1.1447 0.4346 0.5058 0.049 Uiso 0.729(7) 1 calc PR A 1
H24B H 0.9967 0.4142 0.4878 0.049 Uiso 0.729(7) 1 calc PR A 1
H24C H 1.0215 0.4631 0.5425 0.049 Uiso 0.729(7) 1 calc PR A 1
C25 C 1.1438(5) 0.5614(3) 0.4871(3) 0.0317(14) Uani 0.729(7) 1 d PDU A 1
H25A H 1.2322 0.5414 0.4899 0.048 Uiso 0.729(7) 1 calc PR A 1
H25B H 1.1141 0.5750 0.5265 0.048 Uiso 0.729(7) 1 calc PR A 1
H25C H 1.1474 0.6004 0.4611 0.048 Uiso 0.729(7) 1 calc PR A 1
C26 C 1.0943(5) 0.4907(3) 0.4009(2) 0.0412(19) Uani 0.729(7) 1 d PD A 1
H26A H 1.0841 0.5284 0.3738 0.062 Uiso 0.729(7) 1 calc PR A 1
H26B H 1.0425 0.4530 0.3862 0.062 Uiso 0.729(7) 1 calc PR A 1
H26C H 1.1881 0.4782 0.4032 0.062 Uiso 0.729(7) 1 calc PR A 1
C24' C 1.1179(14) 0.5356(8) 0.5122(5) 0.031(3) Uiso 0.271(7) 1 d PDU A 2
H24D H 1.2134 0.5308 0.5053 0.047 Uiso 0.271(7) 1 calc PR A 2
H24E H 1.0928 0.5105 0.5476 0.047 Uiso 0.271(7) 1 calc PR A 2
H24F H 1.0963 0.5826 0.5178 0.047 Uiso 0.271(7) 1 calc PR A 2
C25' C 1.1135(13) 0.5382(7) 0.4029(5) 0.022(3) Uiso 0.271(7) 1 d PD A 2
H25D H 1.1182 0.5868 0.4052 0.033 Uiso 0.271(7) 1 calc PR A 2
H25E H 1.0610 0.5252 0.3684 0.033 Uiso 0.271(7) 1 calc PR A 2
H25F H 1.2033 0.5200 0.3994 0.033 Uiso 0.271(7) 1 calc PR A 2
C26' C 1.0560(15) 0.4338(5) 0.4536(7) 0.030(4) Uiso 0.271(7) 1 d PD A 2
H26D H 1.0158 0.4208 0.4159 0.044 Uiso 0.271(7) 1 calc PR A 2
H26E H 1.0094 0.4116 0.4861 0.044 Uiso 0.271(7) 1 calc PR A 2
H26F H 1.1496 0.4206 0.4540 0.044 Uiso 0.271(7) 1 calc PR A 2
C27 C 0.3899(3) 0.43967(16) 0.60892(14) 0.0158(6) Uani 1 1 d D . .
H27A H 0.3073(19) 0.4555(15) 0.6075(13) 0.006(8) Uiso 1 1 d D . .
H27B H 0.450(3) 0.4547(15) 0.5828(11) 0.011(9) Uiso 1 1 d D . .
C28 C 0.4129(3) 0.38086(15) 0.63801(14) 0.0146(6) Uani 1 1 d . . .
C29 C 0.5388(3) 0.34859(16) 0.64000(15) 0.0157(7) Uani 1 1 d D . .
H29 H 0.539(4) 0.3138(14) 0.6621(15) 0.022(10) Uiso 1 1 d D . .
C30 C 0.6548(3) 0.35568(15) 0.60094(14) 0.0141(6) Uani 1 1 d . . .
C31 C 0.6925(3) 0.41454(16) 0.57586(14) 0.0148(7) Uani 1 1 d D . .
H31 H 0.758(3) 0.4113(17) 0.5502(13) 0.018 Uiso 1 1 d D . .
C32 C 0.3011(3) 0.34883(16) 0.67493(15) 0.0195(7) Uani 1 1 d . . .
C33 C 0.1735(3) 0.38966(19) 0.67475(18) 0.0304(9) Uani 1 1 d . . .
H33A H 0.1446 0.3969 0.6339 0.046 Uiso 1 1 calc R . .
H33B H 0.1897 0.4326 0.6938 0.046 Uiso 1 1 calc R . .
H33C H 0.1043 0.3657 0.6964 0.046 Uiso 1 1 calc R . .
C34 C 0.3426(4) 0.3393(2) 0.73954(16) 0.0311(9) Uani 1 1 d . . .
H34A H 0.2707 0.3173 0.7613 0.047 Uiso 1 1 calc R . .
H34B H 0.3609 0.3826 0.7574 0.047 Uiso 1 1 calc R . .
H34C H 0.4226 0.3117 0.7412 0.047 Uiso 1 1 calc R . .
C35 C 0.2672(4) 0.28177(18) 0.64740(17) 0.0311(9) Uani 1 1 d . . .
H35A H 0.2388 0.2883 0.6064 0.047 Uiso 1 1 calc R . .
H35B H 0.1954 0.2609 0.6699 0.047 Uiso 1 1 calc R . .
H35C H 0.3457 0.2531 0.6482 0.047 Uiso 1 1 calc R . .
C36 C 0.7314(4) 0.28901(15) 0.59146(14) 0.0162(7) Uani 1 1 d . . .
C37 C 0.7702(4) 0.25547(17) 0.64977(16) 0.0271(8) Uani 1 1 d . . .
H37A H 0.8114 0.2124 0.6415 0.041 Uiso 1 1 calc R . .
H37B H 0.6908 0.2489 0.6740 0.041 Uiso 1 1 calc R . .
H37C H 0.8333 0.2837 0.6711 0.041 Uiso 1 1 calc R . .
C38 C 0.6400(4) 0.24208(17) 0.55666(18) 0.0298(9) Uani 1 1 d . . .
H38A H 0.6208 0.2614 0.5178 0.045 Uiso 1 1 calc R . .
H38B H 0.5569 0.2359 0.5785 0.045 Uiso 1 1 calc R . .
H38C H 0.6839 0.1990 0.5515 0.045 Uiso 1 1 calc R . .
C39 C 0.8602(3) 0.29749(17) 0.55621(16) 0.0243(8) Uani 1 1 d . . .
H39A H 0.9197 0.3278 0.5774 0.036 Uiso 1 1 calc R . .
H39B H 0.8398 0.3159 0.5172 0.036 Uiso 1 1 calc R . .
H39C H 0.9034 0.2542 0.5516 0.036 Uiso 1 1 calc R . .
O1 O 0.7283(2) 0.42788(11) 0.74774(10) 0.0185(5) Uani 1 1 d . . .
C40 C 0.8662(3) 0.40611(17) 0.74336(15) 0.0193(7) Uani 1 1 d . . .
H40A H 0.9271 0.4441 0.7492 0.023 Uiso 1 1 calc R . .
H40B H 0.8835 0.3865 0.7040 0.023 Uiso 1 1 calc R . .
C41 C 0.8865(4) 0.35456(18) 0.79153(16) 0.0262(8) Uani 1 1 d . . .
H41A H 0.9367 0.3735 0.8252 0.031 Uiso 1 1 calc R . .
H41B H 0.9347 0.3154 0.7761 0.031 Uiso 1 1 calc R . .
C42 C 0.7463(4) 0.33603(18) 0.81007(16) 0.0257(8) Uani 1 1 d . . .
H42A H 0.7094 0.3006 0.7845 0.031 Uiso 1 1 calc R . .
H42B H 0.7433 0.3213 0.8518 0.031 Uiso 1 1 calc R . .
C43 C 0.6739(3) 0.40042(18) 0.80163(15) 0.0220(7) Uani 1 1 d . . .
H43A H 0.5773 0.3928 0.7976 0.026 Uiso 1 1 calc R . .
H43B H 0.6896 0.4307 0.8354 0.026 Uiso 1 1 calc R . .
O2 O 0.5105(2) 0.52247(12) 0.74575(9) 0.0185(5) Uani 1 1 d D . .
C44 C 0.5994(4) 0.56967(19) 0.77339(17) 0.0331(9) Uani 1 1 d D B .
H44A H 0.6841 0.5721 0.7513 0.040 Uiso 0.725(19) 1 calc PR B 1
H44B H 0.6187 0.5562 0.8146 0.040 Uiso 0.725(19) 1 calc PR B 1
H44C H 0.6724 0.5818 0.7461 0.040 Uiso 0.275(19) 1 calc PR B 2
H44D H 0.6382 0.5508 0.8099 0.040 Uiso 0.275(19) 1 calc PR B 2
C45 C 0.5309(10) 0.6350(3) 0.7723(5) 0.059(3) Uani 0.725(19) 1 d PDU B 1
H45C H 0.5256 0.6534 0.8129 0.071 Uiso 0.725(19) 1 calc PR B 1
H45D H 0.5809 0.6666 0.7473 0.071 Uiso 0.725(19) 1 calc PR B 1
C46 C 0.3991(6) 0.6254(3) 0.7487(5) 0.038(2) Uani 0.725(19) 1 d PDU B 1
H46C H 0.3918 0.6455 0.7089 0.046 Uiso 0.725(19) 1 calc PR B 1
H46D H 0.3321 0.6462 0.7749 0.046 Uiso 0.725(19) 1 calc PR B 1
C47 C 0.3781(7) 0.5509(4) 0.7456(5) 0.023(2) Uani 0.725(19) 1 d PDU B 1
H47A H 0.3266 0.5351 0.7801 0.028 Uiso 0.725(19) 1 calc PR B 1
H47B H 0.3301 0.5386 0.7090 0.028 Uiso 0.725(19) 1 calc PR B 1
C45' C 0.5153(14) 0.6298(7) 0.7876(9) 0.017(4) Uiso 0.275(19) 1 d PDU B 2
H45A H 0.5248 0.6419 0.8298 0.020 Uiso 0.275(19) 1 calc PR B 2
H45B H 0.5433 0.6682 0.7632 0.020 Uiso 0.275(19) 1 calc PR B 2
C46' C 0.3819(15) 0.6127(9) 0.7749(10) 0.036(5) Uiso 0.275(19) 1 d PDU B 2
H46A H 0.3379 0.6498 0.7538 0.043 Uiso 0.275(19) 1 calc PR B 2
H46B H 0.3331 0.6045 0.8121 0.043 Uiso 0.275(19) 1 calc PR B 2
C47' C 0.3797(15) 0.5510(10) 0.7368(14) 0.015(5) Uiso 0.275(19) 1 d PDU B 2
H47C H 0.3093 0.5200 0.7499 0.018 Uiso 0.275(19) 1 calc PR B 2
H47D H 0.3651 0.5624 0.6947 0.018 Uiso 0.275(19) 1 calc PR B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 C1 2.376(3) . ?
Er1 C5 2.397(3) . ?
Er1 C31 2.464(3) . ?
Er1 C3 2.566(3) . ?
Er1 C2 2.626(3) . ?
Er1 C16 2.645(3) . ?
Er1 C4 2.689(3) . ?
Er1 C17 2.696(3) . ?
Er1 C14 2.722(3) . ?
Er1 C18 2.723(3) . ?
Er1 C15 2.766(3) . ?
Er1 Er2 3.13717(18) . ?
Er2 C31 2.380(3) . ?
Er2 O2 2.404(2) . ?
Er2 O1 2.415(2) . ?
Er2 C5 2.463(3) . ?
Er2 C1 2.516(3) . ?
Er2 C29 2.556(3) . ?
Er2 C27 2.585(3) . ?
Er2 C30 2.689(3) . ?
Er2 C28 2.703(3) . ?
C1 C2 1.392(4) . ?
C2 C3 1.430(5) . ?
C2 C6 1.559(4) . ?
C3 C4 1.454(4) . ?
C4 C5 1.382(5) . ?
C4 C10 1.544(4) . ?
C6 C7 1.526(5) . ?
C6 C8 1.534(5) . ?
C6 C9 1.538(5) . ?
C10 C11 1.522(4) . ?
C10 C12 1.529(5) . ?
C10 C13 1.538(4) . ?
C14 C15 1.381(4) . ?
C15 C16 1.423(5) . ?
C15 C19 1.560(4) . ?
C16 C17 1.430(4) . ?
C17 C18 1.378(5) . ?
C17 C23 1.555(4) . ?
C19 C21 1.521(5) . ?
C19 C20 1.532(4) . ?
C19 C22 1.541(4) . ?
C23 C24' 1.457(10) . ?
C23 C26 1.504(5) . ?
C23 C24 1.535(5) . ?
C23 C25 1.547(5) . ?
C23 C26' 1.548(10) . ?
C23 C25' 1.593(10) . ?
C27 C28 1.374(4) . ?
C28 C29 1.426(4) . ?
C28 C32 1.544(4) . ?
C29 C30 1.472(4) . ?
C30 C31 1.367(4) . ?
C30 C36 1.563(4) . ?
C32 C35 1.525(5) . ?
C32 C33 1.526(5) . ?
C32 C34 1.532(5) . ?
C36 C37 1.532(5) . ?
C36 C39 1.533(5) . ?
C36 C38 1.537(5) . ?
O1 C43 1.446(4) . ?
O1 C40 1.461(4) . ?
C40 C41 1.518(4) . ?
C41 C42 1.521(5) . ?
C42 C43 1.500(5) . ?
O2 C44 1.448(4) . ?
O2 C47 1.452(6) . ?
O2 C47' 1.453(13) . ?
C44 C45 1.485(8) . ?
C44 C45' 1.512(12) . ?
C45 C46 1.446(9) . ?
C46 C47 1.517(9) . ?
C45' C46' 1.417(15) . ?
C46' C47' 1.511(14) . ?

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
C1 Er1 C5 77.43(10) . . ?
C1 Er1 C31 92.61(11) . . ?
C5 Er1 C31 79.26(11) . . ?
C1 Er1 C3 59.95(11) . . ?
C5 Er1 C3 59.61(11) . . ?
C31 Er1 C3 133.53(10) . . ?
C1 Er1 C2 31.82(10) . . ?
C5 Er1 C2 76.17(10) . . ?
C31 Er1 C2 122.73(10) . . ?
C3 Er1 C2 31.94(10) . . ?
C1 Er1 C16 143.02(11) . . ?
C5 Er1 C16 138.77(10) . . ?
C31 Er1 C16 88.89(10) . . ?
C3 Er1 C16 136.11(10) . . ?
C2 Er1 C16 140.03(9) . . ?
C1 Er1 C4 75.71(10) . . ?
C5 Er1 C4 30.86(10) . . ?
C31 Er1 C4 110.10(10) . . ?
C3 Er1 C4 32.01(10) . . ?
C2 Er1 C4 58.51(9) . . ?
C16 Er1 C4 137.63(10) . . ?
C1 Er1 C17 153.76(10) . . ?
C5 Er1 C17 118.89(9) . . ?
C31 Er1 C17 109.92(10) . . ?
C3 Er1 C17 108.50(10) . . ?
C2 Er1 C17 127.29(10) . . ?
C16 Er1 C17 31.04(10) . . ?
C4 Er1 C17 107.27(9) . . ?
C1 Er1 C14 89.36(11) . . ?
C5 Er1 C14 165.70(10) . . ?
C31 Er1 C14 107.15(10) . . ?
C3 Er1 C14 109.01(10) . . ?
C2 Er1 C14 89.73(10) . . ?
C16 Er1 C14 55.20(10) . . ?
C4 Er1 C14 140.26(10) . . ?
C17 Er1 C14 71.63(10) . . ?
C1 Er1 C18 127.30(10) . . ?
C5 Er1 C18 113.69(10) . . ?
C31 Er1 C18 139.27(10) . . ?
C3 Er1 C18 81.14(10) . . ?
C2 Er1 C18 98.00(10) . . ?
C16 Er1 C18 55.25(10) . . ?
C4 Er1 C18 89.87(10) . . ?
C17 Er1 C18 29.45(10) . . ?
C14 Er1 C18 70.11(11) . . ?
C1 Er1 C15 112.69(10) . . ?
C5 Er1 C15 164.46(10) . . ?
C31 Er1 C15 88.28(10) . . ?
C3 Er1 C15 135.31(10) . . ?
C2 Er1 C15 118.78(9) . . ?
C16 Er1 C15 30.38(10) . . ?
C4 Er1 C15 159.88(10) . . ?
C17 Er1 C15 56.87(9) . . ?
C14 Er1 C15 29.13(9) . . ?
C18 Er1 C15 70.41(10) . . ?
C1 Er1 Er2 52.11(8) . . ?
C5 Er1 Er2 50.73(7) . . ?
C31 Er1 Er2 48.47(8) . . ?
C3 Er1 Er2 86.77(7) . . ?
C2 Er1 Er2 76.40(6) . . ?
C16 Er1 Er2 136.96(7) . . ?
C4 Er1 Er2 74.49(7) . . ?
C17 Er1 Er2 154.11(7) . . ?
C14 Er1 Er2 124.06(8) . . ?
C18 Er1 Er2 164.12(7) . . ?
C15 Er1 Er2 125.37(7) . . ?
C31 Er2 O2 175.82(10) . . ?
C31 Er2 O1 109.43(9) . . ?
O2 Er2 O1 74.19(8) . . ?
C31 Er2 C5 79.60(10) . . ?
O2 Er2 C5 103.16(9) . . ?
O1 Er2 C5 82.86(8) . . ?
C31 Er2 C1 91.21(10) . . ?
O2 Er2 C1 86.61(9) . . ?
O1 Er2 C1 145.38(9) . . ?
C5 Er2 C1 73.65(11) . . ?
C31 Er2 C29 60.83(11) . . ?
O2 Er2 C29 117.84(9) . . ?
O1 Er2 C29 88.93(10) . . ?
C5 Er2 C29 134.08(11) . . ?
C1 Er2 C29 125.67(11) . . ?
C31 Er2 C27 79.58(11) . . ?
O2 Er2 C27 96.36(9) . . ?
O1 Er2 C27 136.42(9) . . ?
C5 Er2 C27 140.06(10) . . ?
C1 Er2 C27 73.11(10) . . ?
C29 Er2 C27 57.46(11) . . ?
C31 Er2 C30 30.52(10) . . ?
O2 Er2 C30 149.19(9) . . ?
O1 Er2 C30 92.76(9) . . ?
C5 Er2 C30 102.69(10) . . ?
C1 Er2 C30 116.72(10) . . ?
C29 Er2 C30 32.48(10) . . ?
C27 Er2 C30 73.74(10) . . ?
C31 Er2 C28 78.39(10) . . ?
O2 Er2 C28 98.63(9) . . ?
O1 Er2 C28 107.98(9) . . ?
C5 Er2 C28 157.68(9) . . ?
C1 Er2 C28 103.13(10) . . ?
C29 Er2 C28 31.32(10) . . ?
C27 Er2 C28 30.02(10) . . ?
C30 Er2 C28 58.33(10) . . ?
C31 Er2 Er1 50.82(8) . . ?
O2 Er2 Er1 128.85(6) . . ?
O1 Er2 Er1 127.51(5) . . ?
C5 Er2 Er1 48.88(6) . . ?
C1 Er2 Er1 48.17(7) . . ?
C29 Er2 Er1 109.06(8) . . ?
C27 Er2 Er1 91.94(7) . . ?
C30 Er2 Er1 81.31(7) . . ?
C28 Er2 Er1 112.24(7) . . ?
C2 C1 Er1 84.07(19) . . ?
C2 C1 Er2 131.0(2) . . ?
Er1 C1 Er2 79.72(9) . . ?
C1 C2 C3 122.5(3) . . ?
C1 C2 C6 123.5(3) . . ?
C3 C2 C6 113.8(3) . . ?
C1 C2 Er1 64.11(17) . . ?
C3 C2 Er1 71.69(18) . . ?
C6 C2 Er1 138.3(2) . . ?
C2 C3 C4 128.6(3) . . ?
C2 C3 Er1 76.37(18) . . ?
C4 C3 Er1 78.68(18) . . ?
C5 C4 C3 121.2(3) . . ?
C5 C4 C10 123.7(3) . . ?
C3 C4 C10 115.1(3) . . ?
C5 C4 Er1 62.82(16) . . ?
C3 C4 Er1 69.31(17) . . ?
C10 C4 Er1 147.1(2) . . ?
C4 C5 Er1 86.33(18) . . ?
C4 C5 Er2 132.3(2) . . ?
Er1 C5 Er2 80.39(9) . . ?
C7 C6 C8 107.3(3) . . ?
C7 C6 C9 108.1(3) . . ?
C8 C6 C9 107.6(3) . . ?
C7 C6 C2 113.0(3) . . ?
C8 C6 C2 111.2(3) . . ?
C9 C6 C2 109.4(3) . . ?
C11 C10 C12 108.0(3) . . ?
C11 C10 C13 107.2(3) . . ?
C12 C10 C13 107.6(3) . . ?
C11 C10 C4 112.6(3) . . ?
C12 C10 C4 106.9(3) . . ?
C13 C10 C4 114.3(3) . . ?
C15 C14 Er1 77.2(2) . . ?
C14 C15 C16 125.0(3) . . ?
C14 C15 C19 116.0(3) . . ?
C16 C15 C19 118.9(3) . . ?
C14 C15 Er1 73.6(2) . . ?
C16 C15 Er1 70.09(18) . . ?
C19 C15 Er1 129.6(2) . . ?
C15 C16 C17 131.6(3) . . ?
C15 C16 Er1 79.53(19) . . ?
C17 C16 Er1 76.44(17) . . ?
C18 C17 C16 125.0(3) . . ?
C18 C17 C23 118.4(3) . . ?
C16 C17 C23 116.5(3) . . ?
C18 C17 Er1 76.37(18) . . ?
C16 C17 Er1 72.53(17) . . ?
C23 C17 Er1 121.69(19) . . ?
C17 C18 Er1 74.18(17) . . ?
C21 C19 C20 107.3(3) . . ?
C21 C19 C22 107.9(3) . . ?
C20 C19 C22 108.3(3) . . ?
C21 C19 C15 114.3(3) . . ?
C20 C19 C15 112.3(3) . . ?
C22 C19 C15 106.5(3) . . ?
C26 C23 C24 109.9(4) . . ?
C26 C23 C25 107.7(4) . . ?
C24 C23 C25 105.2(4) . . ?
C24' C23 C26' 113.8(9) . . ?
C24' C23 C17 113.9(6) . . ?
C26 C23 C17 109.0(3) . . ?
C24 C23 C17 111.6(3) . . ?
C25 C23 C17 113.2(3) . . ?
C26' C23 C17 113.8(6) . . ?
C24' C23 C25' 108.2(8) . . ?
C26' C23 C25' 103.3(8) . . ?
C17 C23 C25' 102.4(5) . . ?
C28 C27 Er2 79.8(2) . . ?
C27 C28 C29 123.9(3) . . ?
C27 C28 C32 119.7(3) . . ?
C29 C28 C32 116.3(3) . . ?
C27 C28 Er2 70.22(19) . . ?
C29 C28 Er2 68.66(17) . . ?
C32 C28 Er2 134.2(2) . . ?
C28 C29 C30 130.0(3) . . ?
C28 C29 Er2 80.02(18) . . ?
C30 C29 Er2 78.74(18) . . ?
C31 C30 C29 123.6(3) . . ?
C31 C30 C36 123.3(3) . . ?
C29 C30 C36 113.0(3) . . ?
C31 C30 Er2 62.12(18) . . ?
C29 C30 Er2 68.78(17) . . ?
C36 C30 Er2 151.1(2) . . ?
C30 C31 Er2 87.4(2) . . ?
C30 C31 Er1 167.6(3) . . ?
Er2 C31 Er1 80.71(10) . . ?
C35 C32 C33 106.7(3) . . ?
C35 C32 C34 109.8(3) . . ?
C33 C32 C34 107.5(3) . . ?
C35 C32 C28 108.2(3) . . ?
C33 C32 C28 112.9(3) . . ?
C34 C32 C28 111.7(3) . . ?
C37 C36 C39 106.3(3) . . ?
C37 C36 C38 108.9(3) . . ?
C39 C36 C38 108.0(3) . . ?
C37 C36 C30 112.7(3) . . ?
C39 C36 C30 113.2(3) . . ?
C38 C36 C30 107.6(3) . . ?
C43 O1 C40 107.7(2) . . ?
C43 O1 Er2 127.97(19) . . ?
C40 O1 Er2 121.15(18) . . ?
O1 C40 C41 106.5(3) . . ?
C40 C41 C42 103.9(3) . . ?
C43 C42 C41 101.8(3) . . ?
O1 C43 C42 104.6(3) . . ?
C44 O2 C47 108.2(4) . . ?
C44 O2 C47' 111.2(7) . . ?
C44 O2 Er2 112.45(19) . . ?
C47 O2 Er2 124.0(4) . . ?
C47' O2 Er2 116.7(10) . . ?
O2 C44 C45 106.6(4) . . ?
O2 C44 C45' 105.6(6) . . ?
C46 C45 C44 108.4(5) . . ?
C45 C46 C47 106.0(5) . . ?
O2 C47 C46 105.2(5) . . ?
C46' C45' C44 107.2(10) . . ?
C45' C46' C47' 109.2(11) . . ?
O2 C47' C46' 103.4(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Er1 Er2 C31 140.01(14) . . . . ?
C5 Er1 Er2 C31 -113.73(15) . . . . ?
C3 Er1 Er2 C31 -166.26(13) . . . . ?
C2 Er1 Er2 C31 163.15(13) . . . . ?
C16 Er1 Er2 C31 9.49(15) . . . . ?
C4 Er1 Er2 C31 -136.23(12) . . . . ?
C17 Er1 Er2 C31 -38.54(18) . . . . ?
C14 Er1 Er2 C31 82.91(13) . . . . ?
C18 Er1 Er2 C31 -125.9(3) . . . . ?
C15 Er1 Er2 C31 47.32(13) . . . . ?
C1 Er1 Er2 O2 -34.63(12) . . . . ?
C5 Er1 Er2 O2 71.63(12) . . . . ?
C31 Er1 Er2 O2 -174.64(12) . . . . ?
C3 Er1 Er2 O2 19.10(10) . . . . ?
C2 Er1 Er2 O2 -11.48(10) . . . . ?
C16 Er1 Er2 O2 -165.15(12) . . . . ?
C4 Er1 Er2 O2 49.14(9) . . . . ?
C17 Er1 Er2 O2 146.83(16) . . . . ?
C14 Er1 Er2 O2 -91.73(11) . . . . ?
C18 Er1 Er2 O2 59.4(3) . . . . ?
C15 Er1 Er2 O2 -127.32(11) . . . . ?
C1 Er1 Er2 O1 -134.84(12) . . . . ?
C5 Er1 Er2 O1 -28.59(12) . . . . ?
C31 Er1 Er2 O1 85.14(12) . . . . ?
C3 Er1 Er2 O1 -81.11(10) . . . . ?
C2 Er1 Er2 O1 -111.70(10) . . . . ?
C16 Er1 Er2 O1 94.64(13) . . . . ?
C4 Er1 Er2 O1 -51.08(10) . . . . ?
C17 Er1 Er2 O1 46.61(17) . . . . ?
C14 Er1 Er2 O1 168.05(11) . . . . ?
C18 Er1 Er2 O1 -40.8(3) . . . . ?
C15 Er1 Er2 O1 132.46(11) . . . . ?
C1 Er1 Er2 C5 -106.26(14) . . . . ?
C31 Er1 Er2 C5 113.73(14) . . . . ?
C3 Er1 Er2 C5 -52.53(13) . . . . ?
C2 Er1 Er2 C5 -83.11(13) . . . . ?
C16 Er1 Er2 C5 123.22(15) . . . . ?
C4 Er1 Er2 C5 -22.50(12) . . . . ?
C17 Er1 Er2 C5 75.19(18) . . . . ?
C14 Er1 Er2 C5 -163.36(13) . . . . ?
C18 Er1 Er2 C5 -12.2(3) . . . . ?
C15 Er1 Er2 C5 161.05(13) . . . . ?
C5 Er1 Er2 C1 106.26(14) . . . . ?
C31 Er1 Er2 C1 -140.01(14) . . . . ?
C3 Er1 Er2 C1 53.73(12) . . . . ?
C2 Er1 Er2 C1 23.14(12) . . . . ?
C16 Er1 Er2 C1 -130.52(15) . . . . ?
C4 Er1 Er2 C1 83.76(12) . . . . ?
C17 Er1 Er2 C1 -178.55(18) . . . . ?
C14 Er1 Er2 C1 -57.10(13) . . . . ?
C18 Er1 Er2 C1 94.1(3) . . . . ?
C15 Er1 Er2 C1 -92.69(13) . . . . ?
C1 Er1 Er2 C29 121.25(13) . . . . ?
C5 Er1 Er2 C29 -132.49(13) . . . . ?
C31 Er1 Er2 C29 -18.76(13) . . . . ?
C3 Er1 Er2 C29 174.98(11) . . . . ?
C2 Er1 Er2 C29 144.39(11) . . . . ?
C16 Er1 Er2 C29 -9.27(13) . . . . ?
C4 Er1 Er2 C29 -154.99(10) . . . . ?
C17 Er1 Er2 C29 -57.30(17) . . . . ?
C14 Er1 Er2 C29 64.15(12) . . . . ?
C18 Er1 Er2 C29 -144.7(3) . . . . ?
C15 Er1 Er2 C29 28.56(12) . . . . ?
C1 Er1 Er2 C27 65.14(12) . . . . ?
C5 Er1 Er2 C27 171.40(13) . . . . ?
C31 Er1 Er2 C27 -74.87(12) . . . . ?
C3 Er1 Er2 C27 118.87(11) . . . . ?
C2 Er1 Er2 C27 88.29(10) . . . . ?
C16 Er1 Er2 C27 -65.38(13) . . . . ?
C4 Er1 Er2 C27 148.90(10) . . . . ?
C17 Er1 Er2 C27 -113.41(17) . . . . ?
C14 Er1 Er2 C27 8.04(11) . . . . ?
C18 Er1 Er2 C27 159.2(3) . . . . ?
C15 Er1 Er2 C27 -27.55(11) . . . . ?
C1 Er1 Er2 C30 138.37(12) . . . . ?
C5 Er1 Er2 C30 -115.37(12) . . . . ?
C31 Er1 Er2 C30 -1.64(12) . . . . ?
C3 Er1 Er2 C30 -167.90(10) . . . . ?
C2 Er1 Er2 C30 161.51(10) . . . . ?
C16 Er1 Er2 C30 7.85(13) . . . . ?
C4 Er1 Er2 C30 -137.87(10) . . . . ?
C17 Er1 Er2 C30 -40.18(16) . . . . ?
C14 Er1 Er2 C30 81.27(11) . . . . ?
C18 Er1 Er2 C30 -127.6(3) . . . . ?
C15 Er1 Er2 C30 45.67(11) . . . . ?
C1 Er1 Er2 C28 87.89(12) . . . . ?
C5 Er1 Er2 C28 -165.85(12) . . . . ?
C31 Er1 Er2 C28 -52.12(13) . . . . ?
C3 Er1 Er2 C28 141.62(11) . . . . ?
C2 Er1 Er2 C28 111.03(10) . . . . ?
C16 Er1 Er2 C28 -42.63(13) . . . . ?
C4 Er1 Er2 C28 171.65(10) . . . . ?
C17 Er1 Er2 C28 -90.66(17) . . . . ?
C14 Er1 Er2 C28 30.79(11) . . . . ?
C18 Er1 Er2 C28 -178.0(3) . . . . ?
C15 Er1 Er2 C28 -4.80(11) . . . . ?
C5 Er1 C1 C2 83.97(19) . . . . ?
C31 Er1 C1 C2 162.36(19) . . . . ?
C3 Er1 C1 C2 21.99(17) . . . . ?
C16 Er1 C1 C2 -106.0(2) . . . . ?
C4 Er1 C1 C2 52.27(18) . . . . ?
C17 Er1 C1 C2 -47.9(3) . . . . ?
C14 Er1 C1 C2 -90.51(19) . . . . ?
C18 Er1 C1 C2 -26.4(2) . . . . ?
C15 Er1 C1 C2 -108.42(19) . . . . ?
Er2 Er1 C1 C2 133.6(2) . . . . ?
C5 Er1 C1 Er2 -49.59(10) . . . . ?
C31 Er1 C1 Er2 28.79(10) . . . . ?
C3 Er1 C1 Er2 -111.58(12) . . . . ?
C2 Er1 C1 Er2 -133.6(2) . . . . ?
C16 Er1 C1 Er2 120.41(15) . . . . ?
C4 Er1 C1 Er2 -81.29(9) . . . . ?
C17 Er1 C1 Er2 178.57(18) . . . . ?
C14 Er1 C1 Er2 135.92(10) . . . . ?
C18 Er1 C1 Er2 -159.94(9) . . . . ?
C15 Er1 C1 Er2 118.01(9) . . . . ?
C31 Er2 C1 C2 -102.6(3) . . . . ?
O2 Er2 C1 C2 81.0(3) . . . . ?
O1 Er2 C1 C2 25.4(4) . . . . ?
C5 Er2 C1 C2 -23.8(3) . . . . ?
C29 Er2 C1 C2 -156.8(3) . . . . ?
C27 Er2 C1 C2 178.7(3) . . . . ?
C30 Er2 C1 C2 -120.1(3) . . . . ?
C28 Er2 C1 C2 179.0(3) . . . . ?
Er1 Er2 C1 C2 -72.7(3) . . . . ?
C31 Er2 C1 Er1 -29.88(10) . . . . ?
O2 Er2 C1 Er1 153.69(9) . . . . ?
O1 Er2 C1 Er1 98.16(15) . . . . ?
C5 Er2 C1 Er1 48.91(9) . . . . ?
C29 Er2 C1 Er1 -84.08(13) . . . . ?
C27 Er2 C1 Er1 -108.61(11) . . . . ?
C30 Er2 C1 Er1 -47.33(12) . . . . ?
C28 Er2 C1 Er1 -108.24(9) . . . . ?
Er1 C1 C2 C3 -43.6(3) . . . . ?
Er2 C1 C2 C3 27.2(5) . . . . ?
Er1 C1 C2 C6 132.4(3) . . . . ?
Er2 C1 C2 C6 -156.8(2) . . . . ?
Er2 C1 C2 Er1 70.9(2) . . . . ?
C5 Er1 C2 C1 -88.37(19) . . . . ?
C31 Er1 C2 C1 -21.1(2) . . . . ?
C3 Er1 C2 C1 -142.2(3) . . . . ?
C16 Er1 C2 C1 115.8(2) . . . . ?
C4 Er1 C2 C1 -116.0(2) . . . . ?
C17 Er1 C2 C1 155.66(18) . . . . ?
C14 Er1 C2 C1 89.23(19) . . . . ?
C18 Er1 C2 C1 159.10(19) . . . . ?
C15 Er1 C2 C1 87.1(2) . . . . ?
Er2 Er1 C2 C1 -36.04(17) . . . . ?
C1 Er1 C2 C3 142.2(3) . . . . ?
C5 Er1 C2 C3 53.84(18) . . . . ?
C31 Er1 C2 C3 121.12(19) . . . . ?
C16 Er1 C2 C3 -101.9(2) . . . . ?
C4 Er1 C2 C3 26.22(17) . . . . ?
C17 Er1 C2 C3 -62.1(2) . . . . ?
C14 Er1 C2 C3 -128.56(19) . . . . ?
C18 Er1 C2 C3 -58.69(19) . . . . ?
C15 Er1 C2 C3 -130.69(18) . . . . ?
Er2 Er1 C2 C3 106.17(17) . . . . ?
C1 Er1 C2 C6 -112.2(4) . . . . ?
C5 Er1 C2 C6 159.4(3) . . . . ?
C31 Er1 C2 C6 -133.3(3) . . . . ?
C3 Er1 C2 C6 105.6(4) . . . . ?
C16 Er1 C2 C6 3.6(4) . . . . ?
C4 Er1 C2 C6 131.8(4) . . . . ?
C17 Er1 C2 C6 43.5(4) . . . . ?
C14 Er1 C2 C6 -23.0(3) . . . . ?
C18 Er1 C2 C6 46.9(3) . . . . ?
C15 Er1 C2 C6 -25.1(4) . . . . ?
Er2 Er1 C2 C6 -148.2(3) . . . . ?
C1 C2 C3 C4 -22.3(5) . . . . ?
C6 C2 C3 C4 161.4(3) . . . . ?
Er1 C2 C3 C4 -63.1(3) . . . . ?
C1 C2 C3 Er1 40.8(3) . . . . ?
C6 C2 C3 Er1 -135.5(2) . . . . ?
C1 Er1 C3 C2 -21.91(17) . . . . ?
C5 Er1 C3 C2 -114.6(2) . . . . ?
C31 Er1 C3 C2 -83.4(2) . . . . ?
C16 Er1 C3 C2 115.0(2) . . . . ?
C4 Er1 C3 C2 -134.7(3) . . . . ?
C17 Er1 C3 C2 132.13(17) . . . . ?
C14 Er1 C3 C2 55.8(2) . . . . ?
C18 Er1 C3 C2 121.10(19) . . . . ?
C15 Er1 C3 C2 70.9(2) . . . . ?
Er2 Er1 C3 C2 -69.23(17) . . . . ?
C1 Er1 C3 C4 112.8(2) . . . . ?
C5 Er1 C3 C4 20.06(17) . . . . ?
C31 Er1 C3 C4 51.3(2) . . . . ?
C2 Er1 C3 C4 134.7(3) . . . . ?
C16 Er1 C3 C4 -110.3(2) . . . . ?
C17 Er1 C3 C4 -93.16(18) . . . . ?
C14 Er1 C3 C4 -169.49(17) . . . . ?
C18 Er1 C3 C4 -104.20(19) . . . . ?
C15 Er1 C3 C4 -154.40(17) . . . . ?
Er2 Er1 C3 C4 65.48(17) . . . . ?
C2 C3 C4 C5 25.3(5) . . . . ?
Er1 C3 C4 C5 -36.9(3) . . . . ?
C2 C3 C4 C10 -153.4(3) . . . . ?
Er1 C3 C4 C10 144.5(2) . . . . ?
C2 C3 C4 Er1 62.1(3) . . . . ?
C1 Er1 C4 C5 89.34(19) . . . . ?
C31 Er1 C4 C5 1.8(2) . . . . ?
C3 Er1 C4 C5 144.8(3) . . . . ?
C2 Er1 C4 C5 118.6(2) . . . . ?
C16 Er1 C4 C5 -109.9(2) . . . . ?
C17 Er1 C4 C5 -117.78(18) . . . . ?
C14 Er1 C4 C5 160.41(18) . . . . ?
C18 Er1 C4 C5 -141.92(18) . . . . ?
C15 Er1 C4 C5 -153.2(3) . . . . ?
Er2 Er1 C4 C5 35.28(16) . . . . ?
C1 Er1 C4 C3 -55.43(19) . . . . ?
C5 Er1 C4 C3 -144.8(3) . . . . ?
C31 Er1 C4 C3 -142.96(18) . . . . ?
C2 Er1 C4 C3 -26.16(18) . . . . ?
C16 Er1 C4 C3 105.3(2) . . . . ?
C17 Er1 C4 C3 97.45(19) . . . . ?
C14 Er1 C4 C3 15.6(3) . . . . ?
C18 Er1 C4 C3 73.31(19) . . . . ?
C15 Er1 C4 C3 62.1(3) . . . . ?
Er2 Er1 C4 C3 -109.49(18) . . . . ?
C1 Er1 C4 C10 -160.0(4) . . . . ?
C5 Er1 C4 C10 110.7(4) . . . . ?
C31 Er1 C4 C10 112.5(4) . . . . ?
C3 Er1 C4 C10 -104.5(4) . . . . ?
C2 Er1 C4 C10 -130.7(4) . . . . ?
C16 Er1 C4 C10 0.8(5) . . . . ?
C17 Er1 C4 C10 -7.1(4) . . . . ?
C14 Er1 C4 C10 -88.9(4) . . . . ?
C18 Er1 C4 C10 -31.2(4) . . . . ?
C15 Er1 C4 C10 -42.5(5) . . . . ?
Er2 Er1 C4 C10 146.0(4) . . . . ?
C3 C4 C5 Er1 39.1(3) . . . . ?
C10 C4 C5 Er1 -142.4(3) . . . . ?
C3 C4 C5 Er2 -34.3(4) . . . . ?
C10 C4 C5 Er2 144.2(2) . . . . ?
Er1 C4 C5 Er2 -73.5(2) . . . . ?
C1 Er1 C5 C4 -83.12(18) . . . . ?
C31 Er1 C5 C4 -178.27(19) . . . . ?
C3 Er1 C5 C4 -20.76(17) . . . . ?
C2 Er1 C5 C4 -50.44(17) . . . . ?
C16 Er1 C5 C4 106.0(2) . . . . ?
C17 Er1 C5 C4 74.8(2) . . . . ?
C14 Er1 C5 C4 -60.2(5) . . . . ?
C18 Er1 C5 C4 42.3(2) . . . . ?
C15 Er1 C5 C4 144.6(3) . . . . ?
Er2 Er1 C5 C4 -134.0(2) . . . . ?
C1 Er1 C5 Er2 50.92(10) . . . . ?
C31 Er1 C5 Er2 -44.23(10) . . . . ?
C3 Er1 C5 Er2 113.28(12) . . . . ?
C2 Er1 C5 Er2 83.60(9) . . . . ?
C16 Er1 C5 Er2 -119.96(13) . . . . ?
C4 Er1 C5 Er2 134.0(2) . . . . ?
C17 Er1 C5 Er2 -151.18(9) . . . . ?
C14 Er1 C5 Er2 73.8(4) . . . . ?
C18 Er1 C5 Er2 176.38(8) . . . . ?
C15 Er1 C5 Er2 -81.4(4) . . . . ?
C31 Er2 C5 C4 122.2(3) . . . . ?
O2 Er2 C5 C4 -54.6(3) . . . . ?
O1 Er2 C5 C4 -126.5(3) . . . . ?
C1 Er2 C5 C4 27.8(3) . . . . ?
C29 Er2 C5 C4 152.0(3) . . . . ?
C27 Er2 C5 C4 62.5(3) . . . . ?
C30 Er2 C5 C4 142.3(3) . . . . ?
C28 Er2 C5 C4 112.6(3) . . . . ?
Er1 Er2 C5 C4 76.0(3) . . . . ?
C31 Er2 C5 Er1 46.17(10) . . . . ?
O2 Er2 C5 Er1 -130.62(8) . . . . ?
O1 Er2 C5 Er1 157.51(9) . . . . ?
C1 Er2 C5 Er1 -48.19(9) . . . . ?
C29 Er2 C5 Er1 75.99(15) . . . . ?
C27 Er2 C5 Er1 -13.46(19) . . . . ?
C30 Er2 C5 Er1 66.28(10) . . . . ?
C28 Er2 C5 Er1 36.6(3) . . . . ?
C1 C2 C6 C7 3.4(4) . . . . ?
C3 C2 C6 C7 179.7(3) . . . . ?
Er1 C2 C6 C7 90.9(4) . . . . ?
C1 C2 C6 C8 -117.4(3) . . . . ?
C3 C2 C6 C8 58.9(4) . . . . ?
Er1 C2 C6 C8 -29.9(4) . . . . ?
C1 C2 C6 C9 123.9(3) . . . . ?
C3 C2 C6 C9 -59.8(4) . . . . ?
Er1 C2 C6 C9 -148.6(3) . . . . ?
C5 C4 C10 C11 18.0(4) . . . . ?
C3 C4 C10 C11 -163.4(3) . . . . ?
Er1 C4 C10 C11 -73.1(5) . . . . ?
C5 C4 C10 C12 -100.4(3) . . . . ?
C3 C4 C10 C12 78.2(3) . . . . ?
Er1 C4 C10 C12 168.5(3) . . . . ?
C5 C4 C10 C13 140.7(3) . . . . ?
C3 C4 C10 C13 -40.7(4) . . . . ?
Er1 C4 C10 C13 49.6(5) . . . . ?
C1 Er1 C14 C15 -144.3(2) . . . . ?
C5 Er1 C14 C15 -166.7(4) . . . . ?
C31 Er1 C14 C15 -51.8(2) . . . . ?
C3 Er1 C14 C15 157.90(19) . . . . ?
C2 Er1 C14 C15 -176.2(2) . . . . ?
C16 Er1 C14 C15 24.36(19) . . . . ?
C4 Er1 C14 C15 149.20(19) . . . . ?
C17 Er1 C14 C15 54.1(2) . . . . ?
C18 Er1 C14 C15 85.2(2) . . . . ?
Er2 Er1 C14 C15 -102.83(19) . . . . ?
Er1 C14 C15 C16 -50.3(3) . . . . ?
Er1 C14 C15 C19 126.6(3) . . . . ?
C1 Er1 C15 C14 39.2(2) . . . . ?
C5 Er1 C15 C14 167.7(3) . . . . ?
C31 Er1 C15 C14 131.3(2) . . . . ?
C3 Er1 C15 C14 -30.4(3) . . . . ?
C2 Er1 C15 C14 4.4(2) . . . . ?
C16 Er1 C15 C14 -138.0(3) . . . . ?
C4 Er1 C15 C14 -72.1(3) . . . . ?
C17 Er1 C15 C14 -113.4(2) . . . . ?
C18 Er1 C15 C14 -84.1(2) . . . . ?
Er2 Er1 C15 C14 97.9(2) . . . . ?
C1 Er1 C15 C16 177.15(19) . . . . ?
C5 Er1 C15 C16 -54.3(4) . . . . ?
C31 Er1 C15 C16 -90.7(2) . . . . ?
C3 Er1 C15 C16 107.6(2) . . . . ?
C2 Er1 C15 C16 142.35(19) . . . . ?
C4 Er1 C15 C16 65.8(4) . . . . ?
C17 Er1 C15 C16 24.52(18) . . . . ?
C14 Er1 C15 C16 138.0(3) . . . . ?
C18 Er1 C15 C16 53.89(19) . . . . ?
Er2 Er1 C15 C16 -124.15(17) . . . . ?
C1 Er1 C15 C19 -71.3(3) . . . . ?
C5 Er1 C15 C19 57.3(5) . . . . ?
C31 Er1 C15 C19 20.8(3) . . . . ?
C3 Er1 C15 C19 -140.8(3) . . . . ?
C2 Er1 C15 C19 -106.1(3) . . . . ?
C16 Er1 C15 C19 111.6(4) . . . . ?
C4 Er1 C15 C19 177.4(2) . . . . ?
C17 Er1 C15 C19 136.1(3) . . . . ?
C14 Er1 C15 C19 -110.5(4) . . . . ?
C18 Er1 C15 C19 165.5(3) . . . . ?
Er2 Er1 C15 C19 -12.6(3) . . . . ?
C14 C15 C16 C17 -9.4(6) . . . . ?
C19 C15 C16 C17 173.8(3) . . . . ?
Er1 C15 C16 C17 -61.1(3) . . . . ?
C14 C15 C16 Er1 51.7(3) . . . . ?
C19 C15 C16 Er1 -125.0(3) . . . . ?
C1 Er1 C16 C15 -4.4(3) . . . . ?
C5 Er1 C16 C15 160.73(19) . . . . ?
C31 Er1 C16 C15 88.5(2) . . . . ?
C3 Er1 C16 C15 -104.7(2) . . . . ?
C2 Er1 C16 C15 -56.4(3) . . . . ?
C4 Er1 C16 C15 -152.25(18) . . . . ?
C17 Er1 C16 C15 -137.6(3) . . . . ?
C14 Er1 C16 C15 -23.39(18) . . . . ?
C18 Er1 C16 C15 -112.1(2) . . . . ?
Er2 Er1 C16 C15 81.4(2) . . . . ?
C1 Er1 C16 C17 133.2(2) . . . . ?
C5 Er1 C16 C17 -61.6(3) . . . . ?
C31 Er1 C16 C17 -133.89(19) . . . . ?
C3 Er1 C16 C17 32.9(3) . . . . ?
C2 Er1 C16 C17 81.2(2) . . . . ?
C4 Er1 C16 C17 -14.6(3) . . . . ?
C14 Er1 C16 C17 114.2(2) . . . . ?
C18 Er1 C16 C17 25.50(17) . . . . ?
C15 Er1 C16 C17 137.6(3) . . . . ?
Er2 Er1 C16 C17 -140.98(15) . . . . ?
C15 C16 C17 C18 3.8(5) . . . . ?
Er1 C16 C17 C18 -58.6(3) . . . . ?
C15 C16 C17 C23 179.7(3) . . . . ?
Er1 C16 C17 C23 117.3(2) . . . . ?
C15 C16 C17 Er1 62.4(3) . . . . ?
C1 Er1 C17 C18 36.4(3) . . . . ?
C5 Er1 C17 C18 -87.5(2) . . . . ?
C31 Er1 C17 C18 -175.98(19) . . . . ?
C3 Er1 C17 C18 -22.6(2) . . . . ?
C2 Er1 C17 C18 6.9(2) . . . . ?
C16 Er1 C17 C18 134.0(3) . . . . ?
C4 Er1 C17 C18 -56.3(2) . . . . ?
C14 Er1 C17 C18 81.9(2) . . . . ?
C15 Er1 C17 C18 110.0(2) . . . . ?
Er2 Er1 C17 C18 -146.23(17) . . . . ?
C1 Er1 C17 C16 -97.6(3) . . . . ?
C5 Er1 C17 C16 138.52(19) . . . . ?
C31 Er1 C17 C16 50.0(2) . . . . ?
C3 Er1 C17 C16 -156.61(19) . . . . ?
C2 Er1 C17 C16 -127.06(19) . . . . ?
C4 Er1 C17 C16 169.74(18) . . . . ?
C14 Er1 C17 C16 -52.09(19) . . . . ?
C18 Er1 C17 C16 -134.0(3) . . . . ?
C15 Er1 C17 C16 -24.02(18) . . . . ?
Er2 Er1 C17 C16 79.8(2) . . . . ?
C1 Er1 C17 C23 151.6(2) . . . . ?
C5 Er1 C17 C23 27.7(3) . . . . ?
C31 Er1 C17 C23 -60.8(3) . . . . ?
C3 Er1 C17 C23 92.6(3) . . . . ?
C2 Er1 C17 C23 122.1(2) . . . . ?
C16 Er1 C17 C23 -110.8(3) . . . . ?
C4 Er1 C17 C23 58.9(3) . . . . ?
C14 Er1 C17 C23 -162.9(3) . . . . ?
C18 Er1 C17 C23 115.2(3) . . . . ?
C15 Er1 C17 C23 -134.8(3) . . . . ?
Er2 Er1 C17 C23 -31.0(3) . . . . ?
C16 C17 C18 Er1 56.9(3) . . . . ?
C23 C17 C18 Er1 -118.9(3) . . . . ?
C1 Er1 C18 C17 -160.76(18) . . . . ?
C5 Er1 C18 C17 107.2(2) . . . . ?
C31 Er1 C18 C17 5.8(3) . . . . ?
C3 Er1 C18 C17 158.3(2) . . . . ?
C2 Er1 C18 C17 -174.44(19) . . . . ?
C16 Er1 C18 C17 -26.84(18) . . . . ?
C4 Er1 C18 C17 127.42(19) . . . . ?
C14 Er1 C18 C17 -87.7(2) . . . . ?
C15 Er1 C18 C17 -56.66(19) . . . . ?
Er2 Er1 C18 C17 117.5(3) . . . . ?
C14 C15 C19 C21 -172.7(3) . . . . ?
C16 C15 C19 C21 4.4(4) . . . . ?
Er1 C15 C19 C21 -82.9(3) . . . . ?
C14 C15 C19 C20 -50.1(4) . . . . ?
C16 C15 C19 C20 126.9(3) . . . . ?
Er1 C15 C19 C20 39.7(4) . . . . ?
C14 C15 C19 C22 68.2(4) . . . . ?
C16 C15 C19 C22 -114.7(3) . . . . ?
Er1 C15 C19 C22 158.0(2) . . . . ?
C18 C17 C23 C24' 39.2(8) . . . . ?
C16 C17 C23 C24' -137.0(8) . . . . ?
Er1 C17 C23 C24' -52.0(8) . . . . ?
C18 C17 C23 C26 -114.8(4) . . . . ?
C16 C17 C23 C26 69.0(4) . . . . ?
Er1 C17 C23 C26 154.1(3) . . . . ?
C18 C17 C23 C24 123.5(4) . . . . ?
C16 C17 C23 C24 -52.6(4) . . . . ?
Er1 C17 C23 C24 32.4(4) . . . . ?
C18 C17 C23 C25 5.0(5) . . . . ?
C16 C17 C23 C25 -171.1(4) . . . . ?
Er1 C17 C23 C25 -86.1(4) . . . . ?
C18 C17 C23 C26' 171.9(7) . . . . ?
C16 C17 C23 C26' -4.3(8) . . . . ?
Er1 C17 C23 C26' 80.8(7) . . . . ?
C18 C17 C23 C25' -77.4(6) . . . . ?
C16 C17 C23 C25' 106.5(6) . . . . ?
Er1 C17 C23 C25' -168.5(5) . . . . ?
C31 Er2 C27 C28 84.8(2) . . . . ?
O2 Er2 C27 C28 -96.23(19) . . . . ?
O1 Er2 C27 C28 -22.5(3) . . . . ?
C5 Er2 C27 C28 144.43(19) . . . . ?
C1 Er2 C27 C28 179.3(2) . . . . ?
C29 Er2 C27 C28 22.86(18) . . . . ?
C30 Er2 C27 C28 53.96(19) . . . . ?
Er1 Er2 C27 C28 134.32(18) . . . . ?
Er2 C27 C28 C29 -45.0(3) . . . . ?
Er2 C27 C28 C32 130.4(3) . . . . ?
C31 Er2 C28 C27 -89.2(2) . . . . ?
O2 Er2 C28 C27 87.8(2) . . . . ?
O1 Er2 C28 C27 163.89(19) . . . . ?
C5 Er2 C28 C27 -79.6(3) . . . . ?
C1 Er2 C28 C27 -0.7(2) . . . . ?
C29 Er2 C28 C27 -140.9(3) . . . . ?
C30 Er2 C28 C27 -114.2(2) . . . . ?
Er1 Er2 C28 C27 -50.6(2) . . . . ?
C31 Er2 C28 C29 51.7(2) . . . . ?
O2 Er2 C28 C29 -131.26(19) . . . . ?
O1 Er2 C28 C29 -55.2(2) . . . . ?
C5 Er2 C28 C29 61.4(3) . . . . ?
C1 Er2 C28 C29 140.2(2) . . . . ?
C27 Er2 C28 C29 140.9(3) . . . . ?
C30 Er2 C28 C29 26.74(18) . . . . ?
Er1 Er2 C28 C29 90.37(19) . . . . ?
C31 Er2 C28 C32 158.1(3) . . . . ?
O2 Er2 C28 C32 -24.8(3) . . . . ?
O1 Er2 C28 C32 51.3(3) . . . . ?
C5 Er2 C28 C32 167.8(3) . . . . ?
C1 Er2 C28 C32 -113.3(3) . . . . ?
C29 Er2 C28 C32 106.4(4) . . . . ?
C27 Er2 C28 C32 -112.6(4) . . . . ?
C30 Er2 C28 C32 133.2(3) . . . . ?
Er1 Er2 C28 C32 -163.2(3) . . . . ?
C27 C28 C29 C30 -20.4(6) . . . . ?
C32 C28 C29 C30 164.1(3) . . . . ?
Er2 C28 C29 C30 -66.0(3) . . . . ?
C27 C28 C29 Er2 45.6(3) . . . . ?
C32 C28 C29 Er2 -129.9(3) . . . . ?
C31 Er2 C29 C28 -118.3(2) . . . . ?
O2 Er2 C29 C28 57.2(2) . . . . ?
O1 Er2 C29 C28 128.66(19) . . . . ?
C5 Er2 C29 C28 -152.36(17) . . . . ?
C1 Er2 C29 C28 -50.1(2) . . . . ?
C27 Er2 C29 C28 -21.95(18) . . . . ?
C30 Er2 C29 C28 -134.5(3) . . . . ?
Er1 Er2 C29 C28 -101.70(18) . . . . ?
C31 Er2 C29 C30 16.22(17) . . . . ?
O2 Er2 C29 C30 -168.29(16) . . . . ?
O1 Er2 C29 C30 -96.82(18) . . . . ?
C5 Er2 C29 C30 -17.8(2) . . . . ?
C1 Er2 C29 C30 84.4(2) . . . . ?
C27 Er2 C29 C30 112.6(2) . . . . ?
C28 Er2 C29 C30 134.5(3) . . . . ?
Er1 Er2 C29 C30 32.81(19) . . . . ?
C28 C29 C30 C31 35.9(5) . . . . ?
Er2 C29 C30 C31 -30.6(3) . . . . ?
C28 C29 C30 C36 -144.6(3) . . . . ?
Er2 C29 C30 C36 148.8(2) . . . . ?
C28 C29 C30 Er2 66.5(3) . . . . ?
O2 Er2 C30 C31 171.82(19) . . . . ?
O1 Er2 C30 C31 -125.0(2) . . . . ?
C5 Er2 C30 C31 -41.7(2) . . . . ?
C1 Er2 C30 C31 36.2(2) . . . . ?
C29 Er2 C30 C31 151.3(3) . . . . ?
C27 Er2 C30 C31 97.1(2) . . . . ?
C28 Er2 C30 C31 125.5(2) . . . . ?
Er1 Er2 C30 C31 2.51(19) . . . . ?
C31 Er2 C30 C29 -151.3(3) . . . . ?
O2 Er2 C30 C29 20.5(3) . . . . ?
O1 Er2 C30 C29 83.66(19) . . . . ?
C5 Er2 C30 C29 166.96(18) . . . . ?
C1 Er2 C30 C29 -115.14(19) . . . . ?
C27 Er2 C30 C29 -54.19(19) . . . . ?
C28 Er2 C30 C29 -25.82(18) . . . . ?
Er1 Er2 C30 C29 -148.79(19) . . . . ?
C31 Er2 C30 C36 109.2(5) . . . . ?
O2 Er2 C30 C36 -79.0(5) . . . . ?
O1 Er2 C30 C36 -15.9(5) . . . . ?
C5 Er2 C30 C36 67.4(5) . . . . ?
C1 Er2 C30 C36 145.3(4) . . . . ?
C29 Er2 C30 C36 -99.5(5) . . . . ?
C27 Er2 C30 C36 -153.7(5) . . . . ?
C28 Er2 C30 C36 -125.4(5) . . . . ?
Er1 Er2 C30 C36 111.7(5) . . . . ?
C29 C30 C31 Er2 32.5(3) . . . . ?
C36 C30 C31 Er2 -146.9(3) . . . . ?
C29 C30 C31 Er1 17.6(14) . . . . ?
C36 C30 C31 Er1 -161.8(10) . . . . ?
Er2 C30 C31 Er1 -14.9(11) . . . . ?
O1 Er2 C31 C30 60.1(2) . . . . ?
C5 Er2 C31 C30 138.7(2) . . . . ?
C1 Er2 C31 C30 -148.2(2) . . . . ?
C29 Er2 C31 C30 -17.18(19) . . . . ?
C27 Er2 C31 C30 -75.6(2) . . . . ?
C28 Er2 C31 C30 -45.0(2) . . . . ?
Er1 Er2 C31 C30 -176.8(2) . . . . ?
O1 Er2 C31 Er1 -123.06(8) . . . . ?
C5 Er2 C31 Er1 -44.52(9) . . . . ?
C1 Er2 C31 Er1 28.61(10) . . . . ?
C29 Er2 C31 Er1 159.62(14) . . . . ?
C27 Er2 C31 Er1 101.20(10) . . . . ?
C30 Er2 C31 Er1 176.8(2) . . . . ?
C28 Er2 C31 Er1 131.77(10) . . . . ?
C1 Er1 C31 C30 -15.4(12) . . . . ?
C5 Er1 C31 C30 61.3(12) . . . . ?
C3 Er1 C31 C30 34.2(13) . . . . ?
C2 Er1 C31 C30 -4.5(12) . . . . ?
C16 Er1 C31 C30 -158.4(12) . . . . ?
C4 Er1 C31 C30 60.3(12) . . . . ?
C17 Er1 C31 C30 178.3(12) . . . . ?
C14 Er1 C31 C30 -105.6(12) . . . . ?
C18 Er1 C31 C30 175.2(11) . . . . ?
C15 Er1 C31 C30 -128.1(12) . . . . ?
Er2 Er1 C31 C30 15.1(11) . . . . ?
C1 Er1 C31 Er2 -30.51(10) . . . . ?
C5 Er1 C31 Er2 46.17(9) . . . . ?
C3 Er1 C31 Er2 19.10(18) . . . . ?
C2 Er1 C31 Er2 -19.56(14) . . . . ?
C16 Er1 C31 Er2 -173.54(10) . . . . ?
C4 Er1 C31 Er2 45.22(11) . . . . ?
C17 Er1 C31 Er2 163.18(8) . . . . ?
C14 Er1 C31 Er2 -120.65(10) . . . . ?
C18 Er1 C31 Er2 160.15(12) . . . . ?
C15 Er1 C31 Er2 -143.15(10) . . . . ?
C27 C28 C32 C35 117.0(3) . . . . ?
C29 C28 C32 C35 -67.3(4) . . . . ?
Er2 C28 C32 C35 -152.4(3) . . . . ?
C27 C28 C32 C33 -0.8(4) . . . . ?
C29 C28 C32 C33 174.9(3) . . . . ?
Er2 C28 C32 C33 89.9(4) . . . . ?
C27 C28 C32 C34 -122.0(3) . . . . ?
C29 C28 C32 C34 53.7(4) . . . . ?
Er2 C28 C32 C34 -31.4(4) . . . . ?
C31 C30 C36 C37 126.2(4) . . . . ?
C29 C30 C36 C37 -53.3(4) . . . . ?
Er2 C30 C36 C37 34.3(6) . . . . ?
C31 C30 C36 C39 5.5(5) . . . . ?
C29 C30 C36 C39 -174.0(3) . . . . ?
Er2 C30 C36 C39 -86.4(5) . . . . ?
C31 C30 C36 C38 -113.8(4) . . . . ?
C29 C30 C36 C38 66.8(4) . . . . ?
Er2 C30 C36 C38 154.3(4) . . . . ?
C31 Er2 O1 C43 -127.0(3) . . . . ?
O2 Er2 O1 C43 50.9(2) . . . . ?
C5 Er2 O1 C43 156.8(3) . . . . ?
C1 Er2 O1 C43 109.7(3) . . . . ?
C29 Er2 O1 C43 -68.5(3) . . . . ?
C27 Er2 O1 C43 -31.6(3) . . . . ?
C30 Er2 O1 C43 -100.8(3) . . . . ?
C28 Er2 O1 C43 -43.3(3) . . . . ?
Er1 Er2 O1 C43 178.1(2) . . . . ?
C31 Er2 O1 C40 30.2(2) . . . . ?
O2 Er2 O1 C40 -151.9(2) . . . . ?
C5 Er2 O1 C40 -46.0(2) . . . . ?
C1 Er2 O1 C40 -93.1(3) . . . . ?
C29 Er2 O1 C40 88.7(2) . . . . ?
C27 Er2 O1 C40 125.5(2) . . . . ?
C30 Er2 O1 C40 56.4(2) . . . . ?
C28 Er2 O1 C40 113.9(2) . . . . ?
Er1 Er2 O1 C40 -24.7(2) . . . . ?
C43 O1 C40 C41 9.5(4) . . . . ?
Er2 O1 C40 C41 -151.8(2) . . . . ?
O1 C40 C41 C42 15.3(4) . . . . ?
C40 C41 C42 C43 -33.0(4) . . . . ?
C40 O1 C43 C42 -31.0(3) . . . . ?
Er2 O1 C43 C42 128.7(2) . . . . ?
C41 C42 C43 O1 39.5(3) . . . . ?
O1 Er2 O2 C44 68.2(2) . . . . ?
C5 Er2 O2 C44 -10.3(2) . . . . ?
C1 Er2 O2 C44 -82.6(2) . . . . ?
C29 Er2 O2 C44 148.4(2) . . . . ?
C27 Er2 O2 C44 -155.2(2) . . . . ?
C30 Er2 O2 C44 136.1(2) . . . . ?
C28 Er2 O2 C44 174.6(2) . . . . ?
Er1 Er2 O2 C44 -57.5(2) . . . . ?
O1 Er2 O2 C47 -158.4(5) . . . . ?
C5 Er2 O2 C47 123.0(5) . . . . ?
C1 Er2 O2 C47 50.7(5) . . . . ?
C29 Er2 O2 C47 -78.3(5) . . . . ?
C27 Er2 O2 C47 -21.9(5) . . . . ?
C30 Er2 O2 C47 -90.6(6) . . . . ?
C28 Er2 O2 C47 -52.1(5) . . . . ?
Er1 Er2 O2 C47 75.8(5) . . . . ?
O1 Er2 O2 C47' -161.5(12) . . . . ?
C5 Er2 O2 C47' 120.0(12) . . . . ?
C1 Er2 O2 C47' 47.6(12) . . . . ?
C29 Er2 O2 C47' -81.4(12) . . . . ?
C27 Er2 O2 C47' -25.0(12) . . . . ?
C30 Er2 O2 C47' -93.7(12) . . . . ?
C28 Er2 O2 C47' -55.2(12) . . . . ?
Er1 Er2 O2 C47' 72.7(12) . . . . ?
C47 O2 C44 C45 -18.1(8) . . . . ?
Er2 O2 C44 C45 122.5(5) . . . . ?
C47' O2 C44 C45' 5.1(18) . . . . ?
Er2 O2 C44 C45' 138.1(8) . . . . ?
O2 C44 C45 C46 4.5(8) . . . . ?
C44 C45 C46 C47 10.1(10) . . . . ?
C44 O2 C47 C46 24.2(10) . . . . ?
Er2 O2 C47 C46 -110.8(7) . . . . ?
C45 C46 C47 O2 -20.9(10) . . . . ?
O2 C44 C45' C46' 6.9(15) . . . . ?
C44 C45' C46' C47' -16(2) . . . . ?
C44 O2 C47' C46' -14(3) . . . . ?
Er2 O2 C47' C46' -145.1(17) . . . . ?
C45' C46' C47' O2 19(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        30.03
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.109

####################################################################### 
# 
# 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_ra05fr
_database_code_depnum_ccdc_archive 'CCDC 1855364'
_audit_update_record             
;
2018-07-12 deposited with the CCDC.
2018-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H82 Ho2 O2'
_chemical_formula_weight         1008.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Ho Ho -14.9734 3.7046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

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

_cell_length_a                   10.0948(6)
_cell_length_b                   20.1399(8)
_cell_length_c                   22.7545(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4626.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12728
_cell_measurement_theta_min      3.8590
_cell_measurement_theta_max      75.8780

_exptl_crystal_description       irregular
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2056
_exptl_absorpt_coefficient_mu    6.423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.52935
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43c (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Atlas, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3543
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            95054
_diffrn_reflns_av_R_equivalents  0.1239
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.89
_diffrn_reflns_theta_max         76.29
_reflns_number_total             9657
_reflns_number_gt                8434
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97

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

 The t-butyl group at C23 is disordered over two positions. The THF at O2
 is also disordered over two positions; the O2 site is common to both.
 Appropriate restraints were employed to improve refinement stability,
 but the dimensions of the minor components are not entirely satisfactory.
 Dimensions of disordered groups should always be interpreted with
 caution.

 CH and CH2 hydrogen atoms of the pentadienyl ligands were refined freely,
 but with C-H distance restraints (SADI) for chemically equivalent
 hydrogens.

 The compound crystallizes by accident in a chiral (Sohncke) space group;
 it is not enantiomerically pure.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0415P)²+1.4562P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.035(9)
_chemical_absolute_configuration .
_refine_ls_number_reflns         9657
_refine_ls_number_parameters     557
_refine_ls_number_restraints     98
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.0950
_refine_ls_wR_factor_gt          0.0901
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.72964(3) 0.530933(19) 0.546936(14) 0.01723(8) Uani 1 1 d . . .
Ho2 Ho 0.60905(3) 0.467582(18) 0.662464(13) 0.01691(8) Uani 1 1 d . B .
C1 C 0.5452(5) 0.5688(2) 0.6037(2) 0.0176(9) Uani 1 1 d D . .
H1 H 0.465(4) 0.570(3) 0.596(2) 0.017(15) Uiso 1 1 d D . .
C2 C 0.6058(6) 0.6310(2) 0.59747(19) 0.0187(9) Uani 1 1 d . . .
C3 C 0.7450(5) 0.6400(2) 0.6054(2) 0.0182(10) Uani 1 1 d D . .
H3 H 0.786(5) 0.677(2) 0.594(2) 0.009(12) Uiso 1 1 d D . .
C4 C 0.8385(5) 0.5993(2) 0.6371(2) 0.0199(10) Uani 1 1 d . . .
C5 C 0.8146(4) 0.5315(3) 0.64590(18) 0.0182(9) Uani 1 1 d D . .
H5 H 0.878(4) 0.513(2) 0.662(2) 0.006(11) Uiso 1 1 d D . .
C6 C 0.5311(6) 0.6957(2) 0.5786(2) 0.0233(11) Uani 1 1 d . . .
C7 C 0.3823(6) 0.6846(3) 0.5707(3) 0.0346(13) Uani 1 1 d . . .
H7A H 0.3673 0.6532 0.5385 0.052 Uiso 1 1 calc R . .
H7B H 0.3393 0.7270 0.5615 0.052 Uiso 1 1 calc R . .
H7C H 0.3448 0.6666 0.6071 0.052 Uiso 1 1 calc R . .
C8 C 0.5852(7) 0.7228(3) 0.5208(2) 0.0315(13) Uani 1 1 d . . .
H8A H 0.5708 0.6902 0.4895 0.047 Uiso 1 1 calc R . .
H8B H 0.6802 0.7316 0.5248 0.047 Uiso 1 1 calc R . .
H8C H 0.5392 0.7642 0.5109 0.047 Uiso 1 1 calc R . .
C9 C 0.5492(6) 0.7492(3) 0.6262(2) 0.0289(12) Uani 1 1 d . . .
H9A H 0.5027 0.7897 0.6144 0.043 Uiso 1 1 calc R . .
H9B H 0.6437 0.7587 0.6311 0.043 Uiso 1 1 calc R . .
H9C H 0.5126 0.7331 0.6635 0.043 Uiso 1 1 calc R . .
C10 C 0.9609(5) 0.6351(2) 0.6611(2) 0.0204(10) Uani 1 1 d . . .
C11 C 1.0750(6) 0.5882(3) 0.6775(3) 0.0318(13) Uani 1 1 d . . .
H11A H 1.1528 0.6144 0.6887 0.048 Uiso 1 1 calc R . .
H11B H 1.0969 0.5602 0.6436 0.048 Uiso 1 1 calc R . .
H11C H 1.0481 0.5601 0.7105 0.048 Uiso 1 1 calc R . .
C12 C 0.9186(6) 0.6722(3) 0.7171(2) 0.0305(12) Uani 1 1 d . . .
H12A H 0.8848 0.6403 0.7460 0.046 Uiso 1 1 calc R . .
H12B H 0.8489 0.7042 0.7074 0.046 Uiso 1 1 calc R . .
H12C H 0.9950 0.6957 0.7336 0.046 Uiso 1 1 calc R . .
C13 C 1.0214(6) 0.6871(3) 0.6188(2) 0.0265(11) Uani 1 1 d . . .
H13A H 0.9566 0.7223 0.6114 0.040 Uiso 1 1 calc R . .
H13B H 1.0449 0.6656 0.5816 0.040 Uiso 1 1 calc R . .
H13C H 1.1010 0.7063 0.6366 0.040 Uiso 1 1 calc R . .
C14 C 0.5902(6) 0.5533(2) 0.4457(2) 0.0251(11) Uani 1 1 d D . .
H14A H 0.499(3) 0.550(3) 0.446(3) 0.037(19) Uiso 1 1 d D . .
H14B H 0.626(5) 0.5955(16) 0.445(2) 0.006(11) Uiso 1 1 d D . .
C15 C 0.6623(6) 0.4969(2) 0.4323(2) 0.0214(10) Uani 1 1 d . . .
C16 C 0.8023(5) 0.4897(2) 0.4398(2) 0.0207(11) Uani 1 1 d D . .
H16 H 0.835(5) 0.449(2) 0.436(2) 0.014(14) Uiso 1 1 d D . .
C17 C 0.9019(5) 0.5371(2) 0.45591(19) 0.0205(9) Uani 1 1 d . A .
C18 C 0.8798(6) 0.6035(2) 0.4692(2) 0.0221(10) Uani 1 1 d D . .
H18A H 0.796(4) 0.621(3) 0.465(3) 0.029(17) Uiso 1 1 d D . .
H18B H 0.949(5) 0.632(3) 0.478(3) 0.030(17) Uiso 1 1 d D . .
C19 C 0.5811(6) 0.4364(3) 0.4100(2) 0.0239(11) Uani 1 1 d . . .
C20 C 0.4643(6) 0.4204(3) 0.4501(3) 0.0288(11) Uani 1 1 d . . .
H20A H 0.4116 0.3846 0.4328 0.043 Uiso 1 1 calc R . .
H20B H 0.4089 0.4600 0.4547 0.043 Uiso 1 1 calc R . .
H20C H 0.4974 0.4064 0.4887 0.043 Uiso 1 1 calc R . .
C21 C 0.6620(6) 0.3727(3) 0.4025(2) 0.0286(12) Uani 1 1 d . . .
H21A H 0.7026 0.3607 0.4401 0.043 Uiso 1 1 calc R . .
H21B H 0.7314 0.3800 0.3731 0.043 Uiso 1 1 calc R . .
H21C H 0.6036 0.3367 0.3894 0.043 Uiso 1 1 calc R . .
C22 C 0.5276(6) 0.4551(3) 0.3486(2) 0.0315(13) Uani 1 1 d . . .
H22A H 0.4706 0.4193 0.3340 0.047 Uiso 1 1 calc R . .
H22B H 0.6020 0.4614 0.3215 0.047 Uiso 1 1 calc R . .
H22C H 0.4764 0.4963 0.3513 0.047 Uiso 1 1 calc R . .
C23 C 1.0471(5) 0.5100(2) 0.4615(2) 0.0233(11) Uani 1 1 d D . .
C24 C 1.0529(8) 0.4497(4) 0.5036(3) 0.038(2) Uani 0.797(12) 1 d PD A 1
H24A H 1.1455 0.4371 0.5102 0.057 Uiso 0.797(12) 1 calc PR A 1
H24B H 1.0050 0.4122 0.4862 0.057 Uiso 0.797(12) 1 calc PR A 1
H24C H 1.0119 0.4615 0.5412 0.057 Uiso 0.797(12) 1 calc PR A 1
C25 C 1.1458(8) 0.5608(4) 0.4862(4) 0.039(2) Uani 0.797(12) 1 d PDU A 1
H25A H 1.2321 0.5395 0.4920 0.058 Uiso 0.797(12) 1 calc PR A 1
H25B H 1.1131 0.5777 0.5239 0.058 Uiso 0.797(12) 1 calc PR A 1
H25C H 1.1552 0.5978 0.4585 0.058 Uiso 0.797(12) 1 calc PR A 1
C26 C 1.0927(8) 0.4891(5) 0.4013(3) 0.044(3) Uani 0.797(12) 1 d PD A 1
H26A H 1.0893 0.5273 0.3746 0.067 Uiso 0.797(12) 1 calc PR A 1
H26B H 1.0347 0.4539 0.3864 0.067 Uiso 0.797(12) 1 calc PR A 1
H26C H 1.1838 0.4726 0.4036 0.067 Uiso 0.797(12) 1 calc PR A 1
C24' C 1.117(4) 0.5377(18) 0.5140(11) 0.054(9) Uiso 0.203(12) 1 d PDU A 2
H24D H 1.1954 0.5108 0.5225 0.080 Uiso 0.203(12) 1 calc PR A 2
H24E H 1.0570 0.5369 0.5479 0.080 Uiso 0.203(12) 1 calc PR A 2
H24F H 1.1437 0.5836 0.5059 0.080 Uiso 0.203(12) 1 calc PR A 2
C25' C 1.110(3) 0.5364(14) 0.4037(8) 0.029(6) Uiso 0.203(12) 1 d PD A 2
H25D H 1.1133 0.5850 0.4050 0.044 Uiso 0.203(12) 1 calc PR A 2
H25E H 1.0554 0.5224 0.3702 0.044 Uiso 0.203(12) 1 calc PR A 2
H25F H 1.1994 0.5186 0.3995 0.044 Uiso 0.203(12) 1 calc PR A 2
C26' C 1.053(4) 0.4348(7) 0.4556(15) 0.046(9) Uiso 0.203(12) 1 d PD A 2
H26D H 1.0626 0.4229 0.4140 0.068 Uiso 0.203(12) 1 calc PR A 2
H26E H 0.9708 0.4154 0.4710 0.068 Uiso 0.203(12) 1 calc PR A 2
H26F H 1.1285 0.4177 0.4778 0.068 Uiso 0.203(12) 1 calc PR A 2
C27 C 0.3893(6) 0.4392(2) 0.6089(2) 0.0217(10) Uani 1 1 d D . .
H27A H 0.304(4) 0.455(3) 0.608(3) 0.04(2) Uiso 1 1 d D . .
H27B H 0.455(6) 0.454(4) 0.583(3) 0.053 Uiso 1 1 d D . .
C28 C 0.4117(6) 0.3805(2) 0.6375(2) 0.0227(11) Uani 1 1 d . . .
C29 C 0.5379(5) 0.3484(2) 0.6400(2) 0.0204(10) Uani 1 1 d D . .
H29 H 0.539(7) 0.312(2) 0.663(3) 0.032(17) Uiso 1 1 d D . .
C30 C 0.6534(6) 0.3546(2) 0.6010(2) 0.0215(10) Uani 1 1 d . . .
C31 C 0.6904(5) 0.4147(2) 0.5760(2) 0.0189(10) Uani 1 1 d D . .
H31 H 0.755(5) 0.410(3) 0.554(2) 0.023 Uiso 1 1 d D . .
C32 C 0.3001(5) 0.3485(2) 0.6748(2) 0.0231(11) Uani 1 1 d . . .
C33 C 0.1718(6) 0.3896(3) 0.6747(3) 0.0345(13) Uani 1 1 d . . .
H33A H 0.1397 0.3944 0.6343 0.052 Uiso 1 1 calc R . .
H33B H 0.1894 0.4336 0.6913 0.052 Uiso 1 1 calc R . .
H33C H 0.1044 0.3670 0.6984 0.052 Uiso 1 1 calc R . .
C34 C 0.3425(6) 0.3394(3) 0.7390(3) 0.0338(13) Uani 1 1 d . . .
H34A H 0.2692 0.3200 0.7614 0.051 Uiso 1 1 calc R . .
H34B H 0.3658 0.3827 0.7558 0.051 Uiso 1 1 calc R . .
H34C H 0.4194 0.3098 0.7408 0.051 Uiso 1 1 calc R . .
C35 C 0.2664(7) 0.2810(3) 0.6478(3) 0.0359(14) Uani 1 1 d . . .
H35A H 0.2311 0.2874 0.6081 0.054 Uiso 1 1 calc R . .
H35B H 0.2000 0.2586 0.6722 0.054 Uiso 1 1 calc R . .
H35C H 0.3467 0.2537 0.6459 0.054 Uiso 1 1 calc R . .
C36 C 0.7313(6) 0.2882(2) 0.5917(2) 0.0213(10) Uani 1 1 d . . .
C37 C 0.7694(7) 0.2552(3) 0.6498(2) 0.0323(13) Uani 1 1 d . . .
H37A H 0.8119 0.2123 0.6419 0.048 Uiso 1 1 calc R . .
H37B H 0.6897 0.2482 0.6736 0.048 Uiso 1 1 calc R . .
H37C H 0.8312 0.2839 0.6712 0.048 Uiso 1 1 calc R . .
C38 C 0.6384(7) 0.2405(3) 0.5570(3) 0.0366(14) Uani 1 1 d . . .
H38A H 0.6179 0.2599 0.5186 0.055 Uiso 1 1 calc R . .
H38B H 0.5561 0.2339 0.5791 0.055 Uiso 1 1 calc R . .
H38C H 0.6826 0.1976 0.5515 0.055 Uiso 1 1 calc R . .
C39 C 0.8582(6) 0.2969(3) 0.5567(3) 0.0308(13) Uani 1 1 d . . .
H39A H 0.9182 0.3267 0.5780 0.046 Uiso 1 1 calc R . .
H39B H 0.8374 0.3160 0.5182 0.046 Uiso 1 1 calc R . .
H39C H 0.9010 0.2536 0.5514 0.046 Uiso 1 1 calc R . .
O1 O 0.7279(4) 0.42795(17) 0.74843(14) 0.0225(7) Uani 1 1 d . . .
C40 C 0.8653(5) 0.4061(3) 0.7435(2) 0.0245(11) Uani 1 1 d . . .
H40A H 0.9264 0.4441 0.7489 0.029 Uiso 1 1 calc R . .
H40B H 0.8817 0.3862 0.7044 0.029 Uiso 1 1 calc R . .
C41 C 0.8863(6) 0.3547(3) 0.7918(2) 0.0308(12) Uani 1 1 d . . .
H41A H 0.9360 0.3738 0.8252 0.037 Uiso 1 1 calc R . .
H41B H 0.9349 0.3156 0.7766 0.037 Uiso 1 1 calc R . .
C42 C 0.7453(6) 0.3358(3) 0.8101(2) 0.0313(13) Uani 1 1 d . . .
H42A H 0.7085 0.3007 0.7845 0.038 Uiso 1 1 calc R . .
H42B H 0.7421 0.3208 0.8515 0.038 Uiso 1 1 calc R . .
C43 C 0.6733(6) 0.4007(3) 0.8020(2) 0.0264(11) Uani 1 1 d . . .
H43A H 0.5767 0.3933 0.7980 0.032 Uiso 1 1 calc R . .
H43B H 0.6894 0.4308 0.8356 0.032 Uiso 1 1 calc R . .
O2 O 0.5102(3) 0.52292(18) 0.74578(14) 0.0229(7) Uani 1 1 d D . .
C44 C 0.5985(8) 0.5684(5) 0.7758(5) 0.032(2) Uani 0.76(3) 1 d PDU B 1
H44C H 0.6844 0.5716 0.7551 0.038 Uiso 0.76(3) 1 calc PR B 1
H44D H 0.6146 0.5537 0.8167 0.038 Uiso 0.76(3) 1 calc PR B 1
C45 C 0.5254(14) 0.6352(4) 0.7747(7) 0.057(4) Uani 0.76(3) 1 d PDU B 1
H45C H 0.5117 0.6514 0.8154 0.068 Uiso 0.76(3) 1 calc PR B 1
H45D H 0.5788 0.6685 0.7532 0.068 Uiso 0.76(3) 1 calc PR B 1
C46 C 0.3968(10) 0.6261(4) 0.7455(6) 0.041(3) Uani 0.76(3) 1 d PDU B 1
H46C H 0.3992 0.6433 0.7047 0.049 Uiso 0.76(3) 1 calc PR B 1
H46D H 0.3252 0.6490 0.7673 0.049 Uiso 0.76(3) 1 calc PR B 1
C47 C 0.3763(8) 0.5499(4) 0.7461(6) 0.025(3) Uani 0.76(3) 1 d PDU B 1
H47A H 0.3278 0.5359 0.7818 0.030 Uiso 0.76(3) 1 calc PR B 1
H47B H 0.3263 0.5352 0.7110 0.030 Uiso 0.76(3) 1 calc PR B 1
C44' C 0.604(2) 0.5764(11) 0.7612(14) 0.022(7) Uiso 0.24(3) 1 d PDU B 2
H44A H 0.6492 0.5931 0.7255 0.027 Uiso 0.24(3) 1 calc PR B 2
H44B H 0.6717 0.5599 0.7890 0.027 Uiso 0.24(3) 1 calc PR B 2
C45' C 0.521(3) 0.6314(13) 0.7896(15) 0.025(7) Uiso 0.24(3) 1 d PDU B 2
H45A H 0.5301 0.6303 0.8329 0.029 Uiso 0.24(3) 1 calc PR B 2
H45B H 0.5493 0.6756 0.7752 0.029 Uiso 0.24(3) 1 calc PR B 2
C46' C 0.385(2) 0.6185(13) 0.7727(17) 0.039(7) Uiso 0.24(3) 1 d PDU B 2
H46A H 0.3498 0.6562 0.7497 0.047 Uiso 0.24(3) 1 calc PR B 2
H46B H 0.3294 0.6128 0.8082 0.047 Uiso 0.24(3) 1 calc PR B 2
C47' C 0.382(2) 0.5550(14) 0.7356(17) 0.017(7) Uiso 0.24(3) 1 d PDU B 2
H47C H 0.3089 0.5257 0.7480 0.020 Uiso 0.24(3) 1 calc PR B 2
H47D H 0.3712 0.5658 0.6934 0.020 Uiso 0.24(3) 1 calc PR B 2


_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
Ho1 C1 2.390(5) . ?
Ho1 C5 2.410(4) . ?
Ho1 C31 2.464(5) . ?
Ho1 C3 2.572(5) . ?
Ho1 C2 2.635(5) . ?
Ho1 C16 2.678(5) . ?
Ho1 C4 2.704(5) . ?
Ho1 C17 2.707(5) . ?
Ho1 C14 2.736(6) . ?
Ho1 C18 2.750(5) . ?
Ho1 C15 2.782(5) . ?
Ho1 Ho2 3.1655(5) . ?
Ho2 C31 2.383(5) . ?
Ho2 O2 2.415(3) . ?
Ho2 O1 2.430(3) . ?
Ho2 C5 2.471(5) . ?
Ho2 C1 2.522(5) . ?
Ho2 C29 2.558(5) . ?
Ho2 C27 2.595(6) . ?
Ho2 C30 2.708(5) . ?
Ho2 C28 2.715(5) . ?
C1 C2 1.402(7) . ?
C2 C3 1.428(8) . ?
C2 C6 1.565(6) . ?
C3 C4 1.443(7) . ?
C4 C5 1.402(7) . ?
C4 C10 1.532(7) . ?
C6 C8 1.527(7) . ?
C6 C7 1.530(8) . ?
C6 C9 1.538(7) . ?
C10 C11 1.535(7) . ?
C10 C12 1.537(7) . ?
C10 C13 1.549(7) . ?
C14 C15 1.383(7) . ?
C15 C16 1.432(8) . ?
C15 C19 1.554(7) . ?
C16 C17 1.434(7) . ?
C17 C18 1.391(7) . ?
C17 C23 1.569(7) . ?
C19 C20 1.525(7) . ?
C19 C21 1.530(7) . ?
C19 C22 1.544(7) . ?
C23 C24' 1.494(14) . ?
C23 C26 1.506(7) . ?
C23 C26' 1.521(14) . ?
C23 C25 1.536(8) . ?
C23 C24 1.548(8) . ?
C23 C25' 1.553(13) . ?
C27 C28 1.369(7) . ?
C28 C29 1.430(8) . ?
C28 C32 1.551(7) . ?
C29 C30 1.470(8) . ?
C30 C31 1.389(7) . ?
C30 C36 1.566(7) . ?
C32 C35 1.530(7) . ?
C32 C34 1.534(7) . ?
C32 C33 1.537(8) . ?
C36 C39 1.519(8) . ?
C36 C37 1.529(7) . ?
C36 C38 1.558(7) . ?
O1 C43 1.446(6) . ?
O1 C40 1.460(6) . ?
C40 C41 1.524(7) . ?
C41 C42 1.530(9) . ?
C42 C43 1.506(8) . ?
O2 C44 1.448(7) . ?
O2 C47 1.457(8) . ?
O2 C47' 1.461(15) . ?
O2 C44' 1.475(15) . ?
C44 C45 1.535(10) . ?
C45 C46 1.471(12) . ?
C46 C47 1.549(10) . ?
C44' C45' 1.534(16) . ?
C45' C46' 1.446(19) . ?
C46' C47' 1.533(16) . ?

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
C1 Ho1 C5 76.78(17) . . ?
C1 Ho1 C31 91.87(16) . . ?
C5 Ho1 C31 79.10(17) . . ?
C1 Ho1 C3 59.71(17) . . ?
C5 Ho1 C3 59.46(16) . . ?
C31 Ho1 C3 133.02(15) . . ?
C1 Ho1 C2 31.91(16) . . ?
C5 Ho1 C2 75.97(16) . . ?
C31 Ho1 C2 122.20(16) . . ?
C3 Ho1 C2 31.79(17) . . ?
C1 Ho1 C16 143.49(17) . . ?
C5 Ho1 C16 138.99(16) . . ?
C31 Ho1 C16 89.64(15) . . ?
C3 Ho1 C16 135.95(15) . . ?
C2 Ho1 C16 139.84(14) . . ?
C1 Ho1 C4 75.20(17) . . ?
C5 Ho1 C4 31.15(16) . . ?
C31 Ho1 C4 110.23(15) . . ?
C3 Ho1 C4 31.63(15) . . ?
C2 Ho1 C4 58.15(15) . . ?
C16 Ho1 C4 137.49(16) . . ?
C1 Ho1 C17 154.01(16) . . ?
C5 Ho1 C17 119.08(15) . . ?
C31 Ho1 C17 110.61(16) . . ?
C3 Ho1 C17 108.53(16) . . ?
C2 Ho1 C17 127.13(15) . . ?
C16 Ho1 C17 30.87(15) . . ?
C4 Ho1 C17 107.22(15) . . ?
C1 Ho1 C14 90.06(17) . . ?
C5 Ho1 C14 165.65(16) . . ?
C31 Ho1 C14 107.42(16) . . ?
C3 Ho1 C14 108.98(14) . . ?
C2 Ho1 C14 89.84(15) . . ?
C16 Ho1 C14 54.96(16) . . ?
C4 Ho1 C14 139.78(14) . . ?
C17 Ho1 C14 71.28(16) . . ?
C1 Ho1 C18 127.37(16) . . ?
C5 Ho1 C18 113.72(16) . . ?
C31 Ho1 C18 140.01(15) . . ?
C3 Ho1 C18 81.08(15) . . ?
C2 Ho1 C18 97.78(15) . . ?
C16 Ho1 C18 55.14(15) . . ?
C4 Ho1 C18 89.59(15) . . ?
C17 Ho1 C18 29.51(14) . . ?
C14 Ho1 C18 69.81(17) . . ?
C1 Ho1 C15 113.23(17) . . ?
C5 Ho1 C15 164.70(16) . . ?
C31 Ho1 C15 88.76(15) . . ?
C3 Ho1 C15 135.20(14) . . ?
C2 Ho1 C15 118.78(15) . . ?
C16 Ho1 C15 30.32(16) . . ?
C4 Ho1 C15 159.42(15) . . ?
C17 Ho1 C15 56.68(15) . . ?
C14 Ho1 C15 29.01(14) . . ?
C18 Ho1 C15 70.28(15) . . ?
C1 Ho1 Ho2 51.72(12) . . ?
C5 Ho1 Ho2 50.41(11) . . ?
C31 Ho1 Ho2 48.13(11) . . ?
C3 Ho1 Ho2 86.46(11) . . ?
C2 Ho1 Ho2 76.32(10) . . ?
C16 Ho1 Ho2 137.43(11) . . ?
C4 Ho1 Ho2 74.44(11) . . ?
C17 Ho1 Ho2 154.26(10) . . ?
C14 Ho1 Ho2 124.57(12) . . ?
C18 Ho1 Ho2 163.80(11) . . ?
C15 Ho1 Ho2 125.85(11) . . ?
C31 Ho2 O2 175.35(15) . . ?
C31 Ho2 O1 110.36(15) . . ?
O2 Ho2 O1 73.95(12) . . ?
C31 Ho2 C5 79.48(16) . . ?
O2 Ho2 C5 103.09(14) . . ?
O1 Ho2 C5 83.07(13) . . ?
C31 Ho2 C1 90.63(16) . . ?
O2 Ho2 C1 86.45(13) . . ?
O1 Ho2 C1 144.98(15) . . ?
C5 Ho2 C1 73.31(17) . . ?
C31 Ho2 C29 60.80(16) . . ?
O2 Ho2 C29 118.31(15) . . ?
O1 Ho2 C29 89.50(14) . . ?
C5 Ho2 C29 133.96(17) . . ?
C1 Ho2 C29 125.50(16) . . ?
C31 Ho2 C27 78.92(17) . . ?
O2 Ho2 C27 96.75(14) . . ?
O1 Ho2 C27 136.71(14) . . ?
C5 Ho2 C27 139.56(15) . . ?
C1 Ho2 C27 73.16(16) . . ?
C29 Ho2 C27 57.26(16) . . ?
C31 Ho2 C30 30.83(16) . . ?
O2 Ho2 C30 149.47(14) . . ?
O1 Ho2 C30 93.32(13) . . ?
C5 Ho2 C30 102.71(17) . . ?
C1 Ho2 C30 116.58(15) . . ?
C29 Ho2 C30 32.26(16) . . ?
C27 Ho2 C30 73.35(16) . . ?
C31 Ho2 C28 77.93(16) . . ?
O2 Ho2 C28 99.18(14) . . ?
O1 Ho2 C28 108.58(14) . . ?
C5 Ho2 C28 157.07(15) . . ?
C1 Ho2 C28 102.92(16) . . ?
C29 Ho2 C28 31.29(16) . . ?
C27 Ho2 C28 29.76(15) . . ?
C30 Ho2 C28 58.00(16) . . ?
C31 Ho2 Ho1 50.36(12) . . ?
O2 Ho2 Ho1 128.67(9) . . ?
O1 Ho2 Ho1 127.68(9) . . ?
C5 Ho2 Ho1 48.73(9) . . ?
C1 Ho2 Ho1 48.08(11) . . ?
C29 Ho2 Ho1 108.68(11) . . ?
C27 Ho2 Ho1 91.56(11) . . ?
C30 Ho2 Ho1 81.17(11) . . ?
C28 Ho2 Ho1 111.63(10) . . ?
C2 C1 Ho1 83.7(3) . . ?
C2 C1 Ho2 131.6(4) . . ?
Ho1 C1 Ho2 80.20(15) . . ?
C1 C2 C3 122.1(5) . . ?
C1 C2 C6 124.1(5) . . ?
C3 C2 C6 113.7(4) . . ?
C1 C2 Ho1 64.4(3) . . ?
C3 C2 Ho1 71.7(3) . . ?
C6 C2 Ho1 138.2(3) . . ?
C2 C3 C4 129.4(5) . . ?
C2 C3 Ho1 76.5(3) . . ?
C4 C3 Ho1 79.2(3) . . ?
C5 C4 C3 120.8(5) . . ?
C5 C4 C10 123.1(4) . . ?
C3 C4 C10 116.1(4) . . ?
C5 C4 Ho1 62.8(3) . . ?
C3 C4 Ho1 69.2(3) . . ?
C10 C4 Ho1 147.0(3) . . ?
C4 C5 Ho1 86.1(3) . . ?
C4 C5 Ho2 132.4(4) . . ?
Ho1 C5 Ho2 80.86(14) . . ?
C8 C6 C7 107.6(5) . . ?
C8 C6 C9 108.3(4) . . ?
C7 C6 C9 107.5(5) . . ?
C8 C6 C2 111.2(4) . . ?
C7 C6 C2 112.6(4) . . ?
C9 C6 C2 109.5(4) . . ?
C4 C10 C11 113.7(4) . . ?
C4 C10 C12 107.5(4) . . ?
C11 C10 C12 107.9(4) . . ?
C4 C10 C13 114.5(4) . . ?
C11 C10 C13 105.7(4) . . ?
C12 C10 C13 107.2(4) . . ?
C15 C14 Ho1 77.3(3) . . ?
C14 C15 C16 125.2(5) . . ?
C14 C15 C19 116.1(5) . . ?
C16 C15 C19 118.7(5) . . ?
C14 C15 Ho1 73.6(3) . . ?
C16 C15 Ho1 70.8(3) . . ?
C19 C15 Ho1 128.9(3) . . ?
C15 C16 C17 131.0(5) . . ?
C15 C16 Ho1 78.9(3) . . ?
C17 C16 Ho1 75.7(3) . . ?
C18 C17 C16 125.7(5) . . ?
C18 C17 C23 117.9(5) . . ?
C16 C17 C23 116.4(4) . . ?
C18 C17 Ho1 76.9(3) . . ?
C16 C17 Ho1 73.4(3) . . ?
C23 C17 Ho1 121.5(3) . . ?
C17 C18 Ho1 73.5(3) . . ?
C20 C19 C21 107.6(4) . . ?
C20 C19 C22 108.9(5) . . ?
C21 C19 C22 106.8(4) . . ?
C20 C19 C15 112.2(4) . . ?
C21 C19 C15 114.4(5) . . ?
C22 C19 C15 106.8(4) . . ?
C24' C23 C26' 115.2(18) . . ?
C26 C23 C25 108.7(5) . . ?
C26 C23 C24 109.5(5) . . ?
C25 C23 C24 105.8(5) . . ?
C24' C23 C25' 110.9(16) . . ?
C26' C23 C25' 104.5(15) . . ?
C24' C23 C17 112.0(16) . . ?
C26 C23 C17 108.0(5) . . ?
C26' C23 C17 112.0(16) . . ?
C25 C23 C17 113.8(5) . . ?
C24 C23 C17 111.0(5) . . ?
C25' C23 C17 101.0(11) . . ?
C28 C27 Ho2 80.0(3) . . ?
C27 C28 C29 123.8(5) . . ?
C27 C28 C32 119.9(5) . . ?
C29 C28 C32 116.0(4) . . ?
C27 C28 Ho2 70.3(3) . . ?
C29 C28 Ho2 68.3(3) . . ?
C32 C28 Ho2 133.4(3) . . ?
C28 C29 C30 130.1(4) . . ?
C28 C29 Ho2 80.4(3) . . ?
C30 C29 Ho2 79.5(3) . . ?
C31 C30 C29 122.3(5) . . ?
C31 C30 C36 123.7(5) . . ?
C29 C30 C36 114.0(4) . . ?
C31 C30 Ho2 61.6(3) . . ?
C29 C30 Ho2 68.2(3) . . ?
C36 C30 Ho2 150.5(3) . . ?
C30 C31 Ho2 87.6(3) . . ?
C30 C31 Ho1 168.8(4) . . ?
Ho2 C31 Ho1 81.52(15) . . ?
C35 C32 C34 109.8(5) . . ?
C35 C32 C33 106.9(5) . . ?
C34 C32 C33 107.5(5) . . ?
C35 C32 C28 108.1(4) . . ?
C34 C32 C28 111.6(4) . . ?
C33 C32 C28 112.8(4) . . ?
C39 C36 C37 107.0(5) . . ?
C39 C36 C38 108.3(4) . . ?
C37 C36 C38 108.8(4) . . ?
C39 C36 C30 113.3(4) . . ?
C37 C36 C30 112.4(4) . . ?
C38 C36 C30 107.0(5) . . ?
C43 O1 C40 108.2(4) . . ?
C43 O1 Ho2 128.0(3) . . ?
C40 O1 Ho2 120.5(3) . . ?
O1 C40 C41 106.4(4) . . ?
C40 C41 C42 103.6(5) . . ?
C43 C42 C41 101.6(4) . . ?
O1 C43 C42 104.4(4) . . ?
C44 O2 C47 109.4(5) . . ?
C47' O2 C44' 106.3(14) . . ?
C44 O2 Ho2 114.1(4) . . ?
C47 O2 Ho2 124.0(5) . . ?
C47' O2 Ho2 116.4(14) . . ?
C44' O2 Ho2 104.9(11) . . ?
O2 C44 C45 104.5(6) . . ?
C46 C45 C44 108.8(6) . . ?
C45 C46 C47 103.6(7) . . ?
O2 C47 C46 104.3(7) . . ?
O2 C44' C45' 106.0(13) . . ?
C46' C45' C44' 106.1(12) . . ?
C45' C46' C47' 108.2(13) . . ?
O2 C47' C46' 105.4(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Ho1 Ho2 C31 139.7(2) . . . . ?
C5 Ho1 Ho2 C31 -114.3(2) . . . . ?
C3 Ho1 Ho2 C31 -166.8(2) . . . . ?
C2 Ho1 Ho2 C31 162.7(2) . . . . ?
C16 Ho1 Ho2 C31 8.9(2) . . . . ?
C4 Ho1 Ho2 C31 -137.0(2) . . . . ?
C17 Ho1 Ho2 C31 -39.6(3) . . . . ?
C14 Ho1 Ho2 C31 82.6(2) . . . . ?
C18 Ho1 Ho2 C31 -127.1(4) . . . . ?
C15 Ho1 Ho2 C31 46.9(2) . . . . ?
C1 Ho1 Ho2 O2 -34.39(19) . . . . ?
C5 Ho1 Ho2 O2 71.55(19) . . . . ?
C31 Ho1 Ho2 O2 -174.1(2) . . . . ?
C3 Ho1 Ho2 O2 19.10(16) . . . . ?
C2 Ho1 Ho2 O2 -11.42(16) . . . . ?
C16 Ho1 Ho2 O2 -165.27(19) . . . . ?
C4 Ho1 Ho2 O2 48.84(15) . . . . ?
C17 Ho1 Ho2 O2 146.3(3) . . . . ?
C14 Ho1 Ho2 O2 -91.57(16) . . . . ?
C18 Ho1 Ho2 O2 58.8(4) . . . . ?
C15 Ho1 Ho2 O2 -127.24(17) . . . . ?
C1 Ho1 Ho2 O1 -134.21(19) . . . . ?
C5 Ho1 Ho2 O1 -28.27(19) . . . . ?
C31 Ho1 Ho2 O1 86.05(19) . . . . ?
C3 Ho1 Ho2 O1 -80.72(16) . . . . ?
C2 Ho1 Ho2 O1 -111.25(16) . . . . ?
C16 Ho1 Ho2 O1 94.9(2) . . . . ?
C4 Ho1 Ho2 O1 -50.98(16) . . . . ?
C17 Ho1 Ho2 O1 46.5(3) . . . . ?
C14 Ho1 Ho2 O1 168.61(16) . . . . ?
C18 Ho1 Ho2 O1 -41.0(4) . . . . ?
C15 Ho1 Ho2 O1 132.94(18) . . . . ?
C1 Ho1 Ho2 C5 -105.9(2) . . . . ?
C31 Ho1 Ho2 C5 114.3(2) . . . . ?
C3 Ho1 Ho2 C5 -52.4(2) . . . . ?
C2 Ho1 Ho2 C5 -83.0(2) . . . . ?
C16 Ho1 Ho2 C5 123.2(2) . . . . ?
C4 Ho1 Ho2 C5 -22.71(19) . . . . ?
C17 Ho1 Ho2 C5 74.8(3) . . . . ?
C14 Ho1 Ho2 C5 -163.1(2) . . . . ?
C18 Ho1 Ho2 C5 -12.7(4) . . . . ?
C15 Ho1 Ho2 C5 161.2(2) . . . . ?
C5 Ho1 Ho2 C1 105.9(2) . . . . ?
C31 Ho1 Ho2 C1 -139.7(2) . . . . ?
C3 Ho1 Ho2 C1 53.49(19) . . . . ?
C2 Ho1 Ho2 C1 22.96(19) . . . . ?
C16 Ho1 Ho2 C1 -130.9(2) . . . . ?
C4 Ho1 Ho2 C1 83.23(19) . . . . ?
C17 Ho1 Ho2 C1 -179.3(3) . . . . ?
C14 Ho1 Ho2 C1 -57.2(2) . . . . ?
C18 Ho1 Ho2 C1 93.2(4) . . . . ?
C15 Ho1 Ho2 C1 -92.9(2) . . . . ?
C1 Ho1 Ho2 C29 121.4(2) . . . . ?
C5 Ho1 Ho2 C29 -132.7(2) . . . . ?
C31 Ho1 Ho2 C29 -18.4(2) . . . . ?
C3 Ho1 Ho2 C29 174.84(17) . . . . ?
C2 Ho1 Ho2 C29 144.31(17) . . . . ?
C16 Ho1 Ho2 C29 -9.5(2) . . . . ?
C4 Ho1 Ho2 C29 -155.42(16) . . . . ?
C17 Ho1 Ho2 C29 -58.0(3) . . . . ?
C14 Ho1 Ho2 C29 64.17(18) . . . . ?
C18 Ho1 Ho2 C29 -145.5(4) . . . . ?
C15 Ho1 Ho2 C29 28.50(19) . . . . ?
C1 Ho1 Ho2 C27 65.54(19) . . . . ?
C5 Ho1 Ho2 C27 171.48(19) . . . . ?
C31 Ho1 Ho2 C27 -74.2(2) . . . . ?
C3 Ho1 Ho2 C27 119.03(16) . . . . ?
C2 Ho1 Ho2 C27 88.50(16) . . . . ?
C16 Ho1 Ho2 C27 -65.3(2) . . . . ?
C4 Ho1 Ho2 C27 148.77(16) . . . . ?
C17 Ho1 Ho2 C27 -113.8(3) . . . . ?
C14 Ho1 Ho2 C27 8.36(17) . . . . ?
C18 Ho1 Ho2 C27 158.7(4) . . . . ?
C15 Ho1 Ho2 C27 -27.31(18) . . . . ?
C1 Ho1 Ho2 C30 138.4(2) . . . . ?
C5 Ho1 Ho2 C30 -115.6(2) . . . . ?
C31 Ho1 Ho2 C30 -1.3(2) . . . . ?
C3 Ho1 Ho2 C30 -168.08(16) . . . . ?
C2 Ho1 Ho2 C30 161.39(16) . . . . ?
C16 Ho1 Ho2 C30 7.5(2) . . . . ?
C4 Ho1 Ho2 C30 -138.34(16) . . . . ?
C17 Ho1 Ho2 C30 -40.9(3) . . . . ?
C14 Ho1 Ho2 C30 81.25(17) . . . . ?
C18 Ho1 Ho2 C30 -128.4(4) . . . . ?
C15 Ho1 Ho2 C30 45.58(18) . . . . ?
C1 Ho1 Ho2 C28 88.1(2) . . . . ?
C5 Ho1 Ho2 C28 -165.95(19) . . . . ?
C31 Ho1 Ho2 C28 -51.6(2) . . . . ?
C3 Ho1 Ho2 C28 141.60(17) . . . . ?
C2 Ho1 Ho2 C28 111.07(17) . . . . ?
C16 Ho1 Ho2 C28 -42.8(2) . . . . ?
C4 Ho1 Ho2 C28 171.34(16) . . . . ?
C17 Ho1 Ho2 C28 -91.2(3) . . . . ?
C14 Ho1 Ho2 C28 30.93(17) . . . . ?
C18 Ho1 Ho2 C28 -178.7(4) . . . . ?
C15 Ho1 Ho2 C28 -4.74(18) . . . . ?
C5 Ho1 C1 C2 84.6(3) . . . . ?
C31 Ho1 C1 C2 163.0(3) . . . . ?
C3 Ho1 C1 C2 22.5(3) . . . . ?
C16 Ho1 C1 C2 -105.1(3) . . . . ?
C4 Ho1 C1 C2 52.5(3) . . . . ?
C17 Ho1 C1 C2 -46.5(5) . . . . ?
C14 Ho1 C1 C2 -89.6(3) . . . . ?
C18 Ho1 C1 C2 -25.3(4) . . . . ?
C15 Ho1 C1 C2 -107.6(3) . . . . ?
Ho2 Ho1 C1 C2 134.2(3) . . . . ?
C5 Ho1 C1 Ho2 -49.57(15) . . . . ?
C31 Ho1 C1 Ho2 28.78(15) . . . . ?
C3 Ho1 C1 Ho2 -111.71(18) . . . . ?
C2 Ho1 C1 Ho2 -134.2(3) . . . . ?
C16 Ho1 C1 Ho2 120.7(2) . . . . ?
C4 Ho1 C1 Ho2 -81.66(14) . . . . ?
C17 Ho1 C1 Ho2 179.3(3) . . . . ?
C14 Ho1 C1 Ho2 136.21(15) . . . . ?
C18 Ho1 C1 Ho2 -159.48(15) . . . . ?
C15 Ho1 C1 Ho2 118.23(14) . . . . ?
C31 Ho2 C1 C2 -102.3(4) . . . . ?
O2 Ho2 C1 C2 81.3(4) . . . . ?
O1 Ho2 C1 C2 26.2(6) . . . . ?
C5 Ho2 C1 C2 -23.5(4) . . . . ?
C29 Ho2 C1 C2 -156.0(4) . . . . ?
C27 Ho2 C1 C2 179.5(5) . . . . ?
C30 Ho2 C1 C2 -119.6(4) . . . . ?
C28 Ho2 C1 C2 180.0(4) . . . . ?
Ho1 Ho2 C1 C2 -72.4(4) . . . . ?
C31 Ho2 C1 Ho1 -29.84(16) . . . . ?
O2 Ho2 C1 Ho1 153.78(14) . . . . ?
O1 Ho2 C1 Ho1 98.6(2) . . . . ?
C5 Ho2 C1 Ho1 48.98(14) . . . . ?
C29 Ho2 C1 Ho1 -83.6(2) . . . . ?
C27 Ho2 C1 Ho1 -108.07(17) . . . . ?
C30 Ho2 C1 Ho1 -47.2(2) . . . . ?
C28 Ho2 C1 Ho1 -107.60(15) . . . . ?
Ho1 C1 C2 C3 -44.6(4) . . . . ?
Ho2 C1 C2 C3 26.4(7) . . . . ?
Ho1 C1 C2 C6 132.4(4) . . . . ?
Ho2 C1 C2 C6 -156.7(4) . . . . ?
Ho2 C1 C2 Ho1 70.9(3) . . . . ?
C5 Ho1 C2 C1 -87.4(3) . . . . ?
C31 Ho1 C2 C1 -20.2(4) . . . . ?
C3 Ho1 C2 C1 -141.2(4) . . . . ?
C16 Ho1 C2 C1 117.1(3) . . . . ?
C4 Ho1 C2 C1 -115.4(3) . . . . ?
C17 Ho1 C2 C1 156.5(3) . . . . ?
C14 Ho1 C2 C1 90.4(3) . . . . ?
C18 Ho1 C2 C1 160.0(3) . . . . ?
C15 Ho1 C2 C1 88.2(3) . . . . ?
Ho2 Ho1 C2 C1 -35.4(3) . . . . ?
C1 Ho1 C2 C3 141.2(4) . . . . ?
C5 Ho1 C2 C3 53.8(3) . . . . ?
C31 Ho1 C2 C3 121.0(3) . . . . ?
C16 Ho1 C2 C3 -101.8(3) . . . . ?
C4 Ho1 C2 C3 25.8(3) . . . . ?
C17 Ho1 C2 C3 -62.3(3) . . . . ?
C14 Ho1 C2 C3 -128.4(3) . . . . ?
C18 Ho1 C2 C3 -58.8(3) . . . . ?
C15 Ho1 C2 C3 -130.6(3) . . . . ?
Ho2 Ho1 C2 C3 105.8(3) . . . . ?
C1 Ho1 C2 C6 -113.4(7) . . . . ?
C5 Ho1 C2 C6 159.2(6) . . . . ?
C31 Ho1 C2 C6 -133.6(5) . . . . ?
C3 Ho1 C2 C6 105.4(6) . . . . ?
C16 Ho1 C2 C6 3.6(7) . . . . ?
C4 Ho1 C2 C6 131.2(6) . . . . ?
C17 Ho1 C2 C6 43.1(6) . . . . ?
C14 Ho1 C2 C6 -23.0(6) . . . . ?
C18 Ho1 C2 C6 46.6(6) . . . . ?
C15 Ho1 C2 C6 -25.2(6) . . . . ?
Ho2 Ho1 C2 C6 -148.8(6) . . . . ?
C1 C2 C3 C4 -21.8(8) . . . . ?
C6 C2 C3 C4 161.0(5) . . . . ?
Ho1 C2 C3 C4 -63.6(5) . . . . ?
C1 C2 C3 Ho1 41.8(4) . . . . ?
C6 C2 C3 Ho1 -135.4(4) . . . . ?
C1 Ho1 C3 C2 -22.6(3) . . . . ?
C5 Ho1 C3 C2 -114.7(3) . . . . ?
C31 Ho1 C3 C2 -83.0(3) . . . . ?
C16 Ho1 C3 C2 114.7(3) . . . . ?
C4 Ho1 C3 C2 -135.2(4) . . . . ?
C17 Ho1 C3 C2 131.9(3) . . . . ?
C14 Ho1 C3 C2 55.9(3) . . . . ?
C18 Ho1 C3 C2 120.9(3) . . . . ?
C15 Ho1 C3 C2 70.9(3) . . . . ?
Ho2 Ho1 C3 C2 -69.5(2) . . . . ?
C1 Ho1 C3 C4 112.6(3) . . . . ?
C5 Ho1 C3 C4 20.5(3) . . . . ?
C31 Ho1 C3 C4 52.2(4) . . . . ?
C2 Ho1 C3 C4 135.2(4) . . . . ?
C16 Ho1 C3 C4 -110.1(3) . . . . ?
C17 Ho1 C3 C4 -92.9(3) . . . . ?
C14 Ho1 C3 C4 -168.9(3) . . . . ?
C18 Ho1 C3 C4 -103.9(3) . . . . ?
C15 Ho1 C3 C4 -153.9(3) . . . . ?
Ho2 Ho1 C3 C4 65.7(3) . . . . ?
C2 C3 C4 C5 25.3(8) . . . . ?
Ho1 C3 C4 C5 -37.1(4) . . . . ?
C2 C3 C4 C10 -153.2(5) . . . . ?
Ho1 C3 C4 C10 144.4(4) . . . . ?
C2 C3 C4 Ho1 62.4(5) . . . . ?
C1 Ho1 C4 C5 88.8(3) . . . . ?
C31 Ho1 C4 C5 2.4(3) . . . . ?
C3 Ho1 C4 C5 144.4(5) . . . . ?
C2 Ho1 C4 C5 118.4(3) . . . . ?
C16 Ho1 C4 C5 -110.7(3) . . . . ?
C17 Ho1 C4 C5 -118.1(3) . . . . ?
C14 Ho1 C4 C5 160.7(3) . . . . ?
C18 Ho1 C4 C5 -142.1(3) . . . . ?
C15 Ho1 C4 C5 -154.0(4) . . . . ?
Ho2 Ho1 C4 C5 35.1(3) . . . . ?
C1 Ho1 C4 C3 -55.5(3) . . . . ?
C5 Ho1 C4 C3 -144.4(5) . . . . ?
C31 Ho1 C4 C3 -142.0(3) . . . . ?
C2 Ho1 C4 C3 -25.9(3) . . . . ?
C16 Ho1 C4 C3 104.9(3) . . . . ?
C17 Ho1 C4 C3 97.5(3) . . . . ?
C14 Ho1 C4 C3 16.4(4) . . . . ?
C18 Ho1 C4 C3 73.5(3) . . . . ?
C15 Ho1 C4 C3 61.7(6) . . . . ?
Ho2 Ho1 C4 C3 -109.3(3) . . . . ?
C1 Ho1 C4 C10 -161.6(6) . . . . ?
C5 Ho1 C4 C10 109.5(7) . . . . ?
C31 Ho1 C4 C10 111.9(6) . . . . ?
C3 Ho1 C4 C10 -106.1(7) . . . . ?
C2 Ho1 C4 C10 -132.0(6) . . . . ?
C16 Ho1 C4 C10 -1.2(7) . . . . ?
C17 Ho1 C4 C10 -8.6(6) . . . . ?
C14 Ho1 C4 C10 -89.7(6) . . . . ?
C18 Ho1 C4 C10 -32.6(6) . . . . ?
C15 Ho1 C4 C10 -44.4(8) . . . . ?
Ho2 Ho1 C4 C10 144.7(6) . . . . ?
C3 C4 C5 Ho1 39.4(4) . . . . ?
C10 C4 C5 Ho1 -142.2(4) . . . . ?
C3 C4 C5 Ho2 -34.5(7) . . . . ?
C10 C4 C5 Ho2 143.9(4) . . . . ?
Ho1 C4 C5 Ho2 -73.9(3) . . . . ?
C1 Ho1 C5 C4 -83.2(3) . . . . ?
C31 Ho1 C5 C4 -177.8(3) . . . . ?
C3 Ho1 C5 C4 -20.8(3) . . . . ?
C2 Ho1 C5 C4 -50.3(3) . . . . ?
C16 Ho1 C5 C4 105.6(3) . . . . ?
C17 Ho1 C5 C4 74.6(3) . . . . ?
C14 Ho1 C5 C4 -59.2(8) . . . . ?
C18 Ho1 C5 C4 42.1(3) . . . . ?
C15 Ho1 C5 C4 144.2(6) . . . . ?
Ho2 Ho1 C5 C4 -134.0(3) . . . . ?
C1 Ho1 C5 Ho2 50.84(15) . . . . ?
C31 Ho1 C5 Ho2 -43.71(15) . . . . ?
C3 Ho1 C5 Ho2 113.26(19) . . . . ?
C2 Ho1 C5 Ho2 83.69(15) . . . . ?
C16 Ho1 C5 Ho2 -120.3(2) . . . . ?
C4 Ho1 C5 Ho2 134.0(3) . . . . ?
C17 Ho1 C5 Ho2 -151.35(13) . . . . ?
C14 Ho1 C5 Ho2 74.8(7) . . . . ?
C18 Ho1 C5 Ho2 176.14(13) . . . . ?
C15 Ho1 C5 Ho2 -81.8(6) . . . . ?
C31 Ho2 C5 C4 121.6(4) . . . . ?
O2 Ho2 C5 C4 -54.4(4) . . . . ?
O1 Ho2 C5 C4 -126.1(4) . . . . ?
C1 Ho2 C5 C4 27.8(4) . . . . ?
C29 Ho2 C5 C4 151.3(4) . . . . ?
C27 Ho2 C5 C4 62.9(5) . . . . ?
C30 Ho2 C5 C4 142.0(4) . . . . ?
C28 Ho2 C5 C4 111.5(5) . . . . ?
Ho1 Ho2 C5 C4 76.1(4) . . . . ?
C31 Ho2 C5 Ho1 45.54(16) . . . . ?
O2 Ho2 C5 Ho1 -130.50(12) . . . . ?
O1 Ho2 C5 Ho1 157.81(14) . . . . ?
C1 Ho2 C5 Ho1 -48.32(14) . . . . ?
C29 Ho2 C5 Ho1 75.3(2) . . . . ?
C27 Ho2 C5 Ho1 -13.2(3) . . . . ?
C30 Ho2 C5 Ho1 65.96(16) . . . . ?
C28 Ho2 C5 Ho1 35.4(4) . . . . ?
C1 C2 C6 C8 -117.8(5) . . . . ?
C3 C2 C6 C8 59.4(6) . . . . ?
Ho1 C2 C6 C8 -29.3(7) . . . . ?
C1 C2 C6 C7 3.0(7) . . . . ?
C3 C2 C6 C7 -179.8(4) . . . . ?
Ho1 C2 C6 C7 91.5(6) . . . . ?
C1 C2 C6 C9 122.6(5) . . . . ?
C3 C2 C6 C9 -60.3(6) . . . . ?
Ho1 C2 C6 C9 -148.9(4) . . . . ?
C5 C4 C10 C11 19.0(7) . . . . ?
C3 C4 C10 C11 -162.5(5) . . . . ?
Ho1 C4 C10 C11 -71.0(7) . . . . ?
C5 C4 C10 C12 -100.3(5) . . . . ?
C3 C4 C10 C12 78.2(5) . . . . ?
Ho1 C4 C10 C12 169.7(5) . . . . ?
C5 C4 C10 C13 140.7(5) . . . . ?
C3 C4 C10 C13 -40.8(6) . . . . ?
Ho1 C4 C10 C13 50.7(8) . . . . ?
C1 Ho1 C14 C15 -144.2(3) . . . . ?
C5 Ho1 C14 C15 -167.5(6) . . . . ?
C31 Ho1 C14 C15 -52.2(4) . . . . ?
C3 Ho1 C14 C15 158.0(3) . . . . ?
C2 Ho1 C14 C15 -176.1(3) . . . . ?
C16 Ho1 C14 C15 24.6(3) . . . . ?
C4 Ho1 C14 C15 149.0(3) . . . . ?
C17 Ho1 C14 C15 54.2(3) . . . . ?
C18 Ho1 C14 C15 85.5(3) . . . . ?
Ho2 Ho1 C14 C15 -102.9(3) . . . . ?
Ho1 C14 C15 C16 -51.2(5) . . . . ?
Ho1 C14 C15 C19 125.8(4) . . . . ?
C1 Ho1 C15 C14 39.5(4) . . . . ?
C5 Ho1 C15 C14 168.3(5) . . . . ?
C31 Ho1 C15 C14 131.0(3) . . . . ?
C3 Ho1 C15 C14 -30.2(4) . . . . ?
C2 Ho1 C15 C14 4.4(4) . . . . ?
C16 Ho1 C15 C14 -137.6(5) . . . . ?
C4 Ho1 C15 C14 -71.1(6) . . . . ?
C17 Ho1 C15 C14 -113.2(4) . . . . ?
C18 Ho1 C15 C14 -83.7(3) . . . . ?
Ho2 Ho1 C15 C14 98.1(3) . . . . ?
C1 Ho1 C15 C16 177.1(3) . . . . ?
C5 Ho1 C15 C16 -54.2(7) . . . . ?
C31 Ho1 C15 C16 -91.4(3) . . . . ?
C3 Ho1 C15 C16 107.4(3) . . . . ?
C2 Ho1 C15 C16 142.0(3) . . . . ?
C4 Ho1 C15 C16 66.4(6) . . . . ?
C17 Ho1 C15 C16 24.4(3) . . . . ?
C14 Ho1 C15 C16 137.6(5) . . . . ?
C18 Ho1 C15 C16 53.9(3) . . . . ?
Ho2 Ho1 C15 C16 -124.4(3) . . . . ?
C1 Ho1 C15 C19 -71.0(5) . . . . ?
C5 Ho1 C15 C19 57.7(9) . . . . ?
C31 Ho1 C15 C19 20.5(5) . . . . ?
C3 Ho1 C15 C19 -140.8(4) . . . . ?
C2 Ho1 C15 C19 -106.1(5) . . . . ?
C16 Ho1 C15 C19 111.9(6) . . . . ?
C4 Ho1 C15 C19 178.3(4) . . . . ?
C17 Ho1 C15 C19 136.3(5) . . . . ?
C14 Ho1 C15 C19 -110.6(6) . . . . ?
C18 Ho1 C15 C19 165.7(5) . . . . ?
Ho2 Ho1 C15 C19 -12.5(5) . . . . ?
C14 C15 C16 C17 -7.3(9) . . . . ?
C19 C15 C16 C17 175.7(5) . . . . ?
Ho1 C15 C16 C17 -59.7(5) . . . . ?
C14 C15 C16 Ho1 52.4(5) . . . . ?
C19 C15 C16 Ho1 -124.6(4) . . . . ?
C1 Ho1 C16 C15 -4.5(4) . . . . ?
C5 Ho1 C16 C15 161.0(3) . . . . ?
C31 Ho1 C16 C15 88.2(3) . . . . ?
C3 Ho1 C16 C15 -104.7(3) . . . . ?
C2 Ho1 C16 C15 -56.8(4) . . . . ?
C4 Ho1 C16 C15 -151.5(3) . . . . ?
C17 Ho1 C16 C15 -137.7(4) . . . . ?
C14 Ho1 C16 C15 -23.6(3) . . . . ?
C18 Ho1 C16 C15 -112.1(3) . . . . ?
Ho2 Ho1 C16 C15 81.6(3) . . . . ?
C1 Ho1 C16 C17 133.2(3) . . . . ?
C5 Ho1 C16 C17 -61.3(4) . . . . ?
C31 Ho1 C16 C17 -134.1(3) . . . . ?
C3 Ho1 C16 C17 33.0(4) . . . . ?
C2 Ho1 C16 C17 80.9(4) . . . . ?
C4 Ho1 C16 C17 -13.8(4) . . . . ?
C14 Ho1 C16 C17 114.2(3) . . . . ?
C18 Ho1 C16 C17 25.6(3) . . . . ?
C15 Ho1 C16 C17 137.7(4) . . . . ?
Ho2 Ho1 C16 C17 -140.7(2) . . . . ?
C15 C16 C17 C18 1.2(8) . . . . ?
Ho1 C16 C17 C18 -59.7(4) . . . . ?
C15 C16 C17 C23 178.4(5) . . . . ?
Ho1 C16 C17 C23 117.4(4) . . . . ?
C15 C16 C17 Ho1 60.9(5) . . . . ?
C1 Ho1 C17 C18 35.7(5) . . . . ?
C5 Ho1 C17 C18 -87.2(3) . . . . ?
C31 Ho1 C17 C18 -176.0(3) . . . . ?
C3 Ho1 C17 C18 -22.5(3) . . . . ?
C2 Ho1 C17 C18 7.0(4) . . . . ?
C16 Ho1 C17 C18 134.0(4) . . . . ?
C4 Ho1 C17 C18 -55.8(3) . . . . ?
C14 Ho1 C17 C18 81.9(3) . . . . ?
C15 Ho1 C17 C18 110.0(3) . . . . ?
Ho2 Ho1 C17 C18 -145.5(3) . . . . ?
C1 Ho1 C17 C16 -98.3(4) . . . . ?
C5 Ho1 C17 C16 138.8(3) . . . . ?
C31 Ho1 C17 C16 50.1(3) . . . . ?
C3 Ho1 C17 C16 -156.5(3) . . . . ?
C2 Ho1 C17 C16 -127.0(3) . . . . ?
C4 Ho1 C17 C16 170.3(3) . . . . ?
C14 Ho1 C17 C16 -52.1(3) . . . . ?
C18 Ho1 C17 C16 -134.0(4) . . . . ?
C15 Ho1 C17 C16 -24.0(3) . . . . ?
Ho2 Ho1 C17 C16 80.5(4) . . . . ?
C1 Ho1 C17 C23 150.6(4) . . . . ?
C5 Ho1 C17 C23 27.6(4) . . . . ?
C31 Ho1 C17 C23 -61.1(4) . . . . ?
C3 Ho1 C17 C23 92.4(4) . . . . ?
C2 Ho1 C17 C23 121.8(4) . . . . ?
C16 Ho1 C17 C23 -111.2(5) . . . . ?
C4 Ho1 C17 C23 59.1(4) . . . . ?
C14 Ho1 C17 C23 -163.3(4) . . . . ?
C18 Ho1 C17 C23 114.9(5) . . . . ?
C15 Ho1 C17 C23 -135.2(4) . . . . ?
Ho2 Ho1 C17 C23 -30.7(5) . . . . ?
C16 C17 C18 Ho1 58.2(4) . . . . ?
C23 C17 C18 Ho1 -118.9(4) . . . . ?
C1 Ho1 C18 C17 -161.2(3) . . . . ?
C5 Ho1 C18 C17 107.6(3) . . . . ?
C31 Ho1 C18 C17 5.9(5) . . . . ?
C3 Ho1 C18 C17 158.4(3) . . . . ?
C2 Ho1 C18 C17 -174.4(3) . . . . ?
C16 Ho1 C18 C17 -26.8(3) . . . . ?
C4 Ho1 C18 C17 127.8(3) . . . . ?
C14 Ho1 C18 C17 -87.5(3) . . . . ?
C15 Ho1 C18 C17 -56.5(3) . . . . ?
Ho2 Ho1 C18 C17 118.3(4) . . . . ?
C14 C15 C19 C20 -50.3(6) . . . . ?
C16 C15 C19 C20 127.0(5) . . . . ?
Ho1 C15 C19 C20 39.3(7) . . . . ?
C14 C15 C19 C21 -173.2(5) . . . . ?
C16 C15 C19 C21 4.1(6) . . . . ?
Ho1 C15 C19 C21 -83.6(5) . . . . ?
C14 C15 C19 C22 68.9(6) . . . . ?
C16 C15 C19 C22 -113.8(5) . . . . ?
Ho1 C15 C19 C22 158.4(4) . . . . ?
C18 C17 C23 C24' 39.4(17) . . . . ?
C16 C17 C23 C24' -138.0(16) . . . . ?
Ho1 C17 C23 C24' -52.0(16) . . . . ?
C18 C17 C23 C26 -116.2(6) . . . . ?
C16 C17 C23 C26 66.4(6) . . . . ?
Ho1 C17 C23 C26 152.4(5) . . . . ?
C18 C17 C23 C26' 170.5(14) . . . . ?
C16 C17 C23 C26' -6.8(15) . . . . ?
Ho1 C17 C23 C26' 79.2(15) . . . . ?
C18 C17 C23 C25 4.6(7) . . . . ?
C16 C17 C23 C25 -172.8(5) . . . . ?
Ho1 C17 C23 C25 -86.8(5) . . . . ?
C18 C17 C23 C24 123.8(5) . . . . ?
C16 C17 C23 C24 -53.6(6) . . . . ?
Ho1 C17 C23 C24 32.4(6) . . . . ?
C18 C17 C23 C25' -78.7(12) . . . . ?
C16 C17 C23 C25' 103.9(11) . . . . ?
Ho1 C17 C23 C25' -170.1(11) . . . . ?
C31 Ho2 C27 C28 85.0(3) . . . . ?
O2 Ho2 C27 C28 -96.7(3) . . . . ?
O1 Ho2 C27 C28 -23.0(4) . . . . ?
C5 Ho2 C27 C28 143.9(3) . . . . ?
C1 Ho2 C27 C28 179.1(3) . . . . ?
C29 Ho2 C27 C28 22.7(3) . . . . ?
C30 Ho2 C27 C28 53.7(3) . . . . ?
Ho1 Ho2 C27 C28 134.0(3) . . . . ?
Ho2 C27 C28 C29 -44.4(5) . . . . ?
Ho2 C27 C28 C32 129.4(4) . . . . ?
C31 Ho2 C28 C27 -88.7(3) . . . . ?
O2 Ho2 C28 C27 87.5(3) . . . . ?
O1 Ho2 C28 C27 163.6(3) . . . . ?
C5 Ho2 C28 C27 -78.5(5) . . . . ?
C1 Ho2 C28 C27 -0.9(3) . . . . ?
C29 Ho2 C28 C27 -141.2(5) . . . . ?
C30 Ho2 C28 C27 -114.3(3) . . . . ?
Ho1 Ho2 C28 C27 -50.6(3) . . . . ?
C31 Ho2 C28 C29 52.5(3) . . . . ?
O2 Ho2 C28 C29 -131.2(3) . . . . ?
O1 Ho2 C28 C29 -55.2(3) . . . . ?
C5 Ho2 C28 C29 62.7(5) . . . . ?
C1 Ho2 C28 C29 140.3(3) . . . . ?
C27 Ho2 C28 C29 141.2(5) . . . . ?
C30 Ho2 C28 C29 26.9(3) . . . . ?
Ho1 Ho2 C28 C29 90.6(3) . . . . ?
C31 Ho2 C28 C32 158.3(5) . . . . ?
O2 Ho2 C28 C32 -25.4(5) . . . . ?
O1 Ho2 C28 C32 50.6(5) . . . . ?
C5 Ho2 C28 C32 168.5(4) . . . . ?
C1 Ho2 C28 C32 -113.9(4) . . . . ?
C29 Ho2 C28 C32 105.8(6) . . . . ?
C27 Ho2 C28 C32 -113.0(6) . . . . ?
C30 Ho2 C28 C32 132.7(5) . . . . ?
Ho1 Ho2 C28 C32 -163.6(4) . . . . ?
C27 C28 C29 C30 -22.3(9) . . . . ?
C32 C28 C29 C30 163.6(5) . . . . ?
Ho2 C28 C29 C30 -67.5(5) . . . . ?
C27 C28 C29 Ho2 45.2(5) . . . . ?
C32 C28 C29 Ho2 -128.9(4) . . . . ?
C31 Ho2 C29 C28 -117.3(3) . . . . ?
O2 Ho2 C29 C28 57.5(3) . . . . ?
O1 Ho2 C29 C28 128.9(3) . . . . ?
C5 Ho2 C29 C28 -151.2(3) . . . . ?
C1 Ho2 C29 C28 -49.8(3) . . . . ?
C27 Ho2 C29 C28 -21.7(3) . . . . ?
C30 Ho2 C29 C28 -134.1(4) . . . . ?
Ho1 Ho2 C29 C28 -101.1(3) . . . . ?
C31 Ho2 C29 C30 16.8(3) . . . . ?
O2 Ho2 C29 C30 -168.4(3) . . . . ?
O1 Ho2 C29 C30 -97.0(3) . . . . ?
C5 Ho2 C29 C30 -17.2(4) . . . . ?
C1 Ho2 C29 C30 84.2(3) . . . . ?
C27 Ho2 C29 C30 112.4(3) . . . . ?
C28 Ho2 C29 C30 134.1(4) . . . . ?
Ho1 Ho2 C29 C30 32.9(3) . . . . ?
C28 C29 C30 C31 37.1(9) . . . . ?
Ho2 C29 C30 C31 -30.8(5) . . . . ?
C28 C29 C30 C36 -144.1(5) . . . . ?
Ho2 C29 C30 C36 148.0(4) . . . . ?
C28 C29 C30 Ho2 67.9(5) . . . . ?
O2 Ho2 C30 C31 170.9(3) . . . . ?
O1 Ho2 C30 C31 -125.7(3) . . . . ?
C5 Ho2 C30 C31 -42.0(3) . . . . ?
C1 Ho2 C30 C31 35.5(4) . . . . ?
C29 Ho2 C30 C31 150.6(5) . . . . ?
C27 Ho2 C30 C31 96.3(3) . . . . ?
C28 Ho2 C30 C31 124.5(4) . . . . ?
Ho1 Ho2 C30 C31 2.0(3) . . . . ?
C31 Ho2 C30 C29 -150.6(5) . . . . ?
O2 Ho2 C30 C29 20.3(4) . . . . ?
O1 Ho2 C30 C29 83.8(3) . . . . ?
C5 Ho2 C30 C29 167.4(3) . . . . ?
C1 Ho2 C30 C29 -115.1(3) . . . . ?
C27 Ho2 C30 C29 -54.3(3) . . . . ?
C28 Ho2 C30 C29 -26.1(3) . . . . ?
Ho1 Ho2 C30 C29 -148.6(3) . . . . ?
C31 Ho2 C30 C36 108.8(9) . . . . ?
O2 Ho2 C30 C36 -80.3(8) . . . . ?
O1 Ho2 C30 C36 -16.8(7) . . . . ?
C5 Ho2 C30 C36 66.8(7) . . . . ?
C1 Ho2 C30 C36 144.3(7) . . . . ?
C29 Ho2 C30 C36 -100.6(8) . . . . ?
C27 Ho2 C30 C36 -154.9(8) . . . . ?
C28 Ho2 C30 C36 -126.7(8) . . . . ?
Ho1 Ho2 C30 C36 110.8(7) . . . . ?
C29 C30 C31 Ho2 32.7(5) . . . . ?
C36 C30 C31 Ho2 -146.0(4) . . . . ?
C29 C30 C31 Ho1 20(2) . . . . ?
C36 C30 C31 Ho1 -159.0(18) . . . . ?
Ho2 C30 C31 Ho1 -13(2) . . . . ?
O1 Ho2 C31 C30 59.9(4) . . . . ?
C5 Ho2 C31 C30 138.4(3) . . . . ?
C1 Ho2 C31 C30 -148.7(3) . . . . ?
C29 Ho2 C31 C30 -17.5(3) . . . . ?
C27 Ho2 C31 C30 -76.0(3) . . . . ?
C28 Ho2 C31 C30 -45.6(3) . . . . ?
Ho1 Ho2 C31 C30 -177.5(4) . . . . ?
O1 Ho2 C31 Ho1 -122.63(13) . . . . ?
C5 Ho2 C31 Ho1 -44.16(14) . . . . ?
C1 Ho2 C31 Ho1 28.74(16) . . . . ?
C29 Ho2 C31 Ho1 160.0(2) . . . . ?
C27 Ho2 C31 Ho1 101.44(16) . . . . ?
C30 Ho2 C31 Ho1 177.5(4) . . . . ?
C28 Ho2 C31 Ho1 131.82(17) . . . . ?
C1 Ho1 C31 C30 -17(2) . . . . ?
C5 Ho1 C31 C30 59(2) . . . . ?
C3 Ho1 C31 C30 31(2) . . . . ?
C2 Ho1 C31 C30 -7(2) . . . . ?
C16 Ho1 C31 C30 -161(2) . . . . ?
C4 Ho1 C31 C30 58(2) . . . . ?
C17 Ho1 C31 C30 176(2) . . . . ?
C14 Ho1 C31 C30 -108(2) . . . . ?
C18 Ho1 C31 C30 173(2) . . . . ?
C15 Ho1 C31 C30 -131(2) . . . . ?
Ho2 Ho1 C31 C30 13(2) . . . . ?
C1 Ho1 C31 Ho2 -30.50(17) . . . . ?
C5 Ho1 C31 Ho2 45.65(15) . . . . ?
C3 Ho1 C31 Ho2 18.2(3) . . . . ?
C2 Ho1 C31 Ho2 -20.0(2) . . . . ?
C16 Ho1 C31 Ho2 -174.02(16) . . . . ?
C4 Ho1 C31 Ho2 44.41(19) . . . . ?
C17 Ho1 C31 Ho2 162.81(13) . . . . ?
C14 Ho1 C31 Ho2 -121.16(15) . . . . ?
C18 Ho1 C31 Ho2 159.73(19) . . . . ?
C15 Ho1 C31 Ho2 -143.71(16) . . . . ?
C27 C28 C32 C35 117.9(5) . . . . ?
C29 C28 C32 C35 -67.7(6) . . . . ?
Ho2 C28 C32 C35 -151.6(4) . . . . ?
C27 C28 C32 C34 -121.3(5) . . . . ?
C29 C28 C32 C34 53.0(6) . . . . ?
Ho2 C28 C32 C34 -30.9(7) . . . . ?
C27 C28 C32 C33 -0.1(7) . . . . ?
C29 C28 C32 C33 174.3(5) . . . . ?
Ho2 C28 C32 C33 90.4(5) . . . . ?
C31 C30 C36 C39 4.8(7) . . . . ?
C29 C30 C36 C39 -173.9(5) . . . . ?
Ho2 C30 C36 C39 -86.0(8) . . . . ?
C31 C30 C36 C37 126.2(6) . . . . ?
C29 C30 C36 C37 -52.5(6) . . . . ?
Ho2 C30 C36 C37 35.3(10) . . . . ?
C31 C30 C36 C38 -114.4(6) . . . . ?
C29 C30 C36 C38 66.8(6) . . . . ?
Ho2 C30 C36 C38 154.7(6) . . . . ?
C31 Ho2 O1 C43 -126.8(4) . . . . ?
O2 Ho2 O1 C43 51.3(4) . . . . ?
C5 Ho2 O1 C43 157.1(4) . . . . ?
C1 Ho2 O1 C43 109.8(4) . . . . ?
C29 Ho2 O1 C43 -68.4(4) . . . . ?
C27 Ho2 O1 C43 -31.4(5) . . . . ?
C30 Ho2 O1 C43 -100.5(4) . . . . ?
C28 Ho2 O1 C43 -43.2(4) . . . . ?
Ho1 Ho2 O1 C43 178.1(3) . . . . ?
C31 Ho2 O1 C40 29.8(4) . . . . ?
O2 Ho2 O1 C40 -152.1(4) . . . . ?
C5 Ho2 O1 C40 -46.3(4) . . . . ?
C1 Ho2 O1 C40 -93.6(4) . . . . ?
C29 Ho2 O1 C40 88.2(4) . . . . ?
C27 Ho2 O1 C40 125.2(4) . . . . ?
C30 Ho2 O1 C40 56.2(4) . . . . ?
C28 Ho2 O1 C40 113.4(3) . . . . ?
Ho1 Ho2 O1 C40 -25.2(4) . . . . ?
C43 O1 C40 C41 9.0(6) . . . . ?
Ho2 O1 C40 C41 -151.8(3) . . . . ?
O1 C40 C41 C42 16.0(6) . . . . ?
C40 C41 C42 C43 -33.7(5) . . . . ?
C40 O1 C43 C42 -31.0(5) . . . . ?
Ho2 O1 C43 C42 127.9(4) . . . . ?
C41 C42 C43 O1 39.8(5) . . . . ?
O1 Ho2 O2 C44 65.5(6) . . . . ?
C5 Ho2 O2 C44 -13.2(6) . . . . ?
C1 Ho2 O2 C44 -85.1(6) . . . . ?
C29 Ho2 O2 C44 146.0(6) . . . . ?
C27 Ho2 O2 C44 -157.7(6) . . . . ?
C30 Ho2 O2 C44 133.9(6) . . . . ?
C28 Ho2 O2 C44 172.4(6) . . . . ?
Ho1 Ho2 O2 C44 -60.2(6) . . . . ?
O1 Ho2 O2 C47 -156.7(6) . . . . ?
C5 Ho2 O2 C47 124.6(6) . . . . ?
C1 Ho2 O2 C47 52.7(6) . . . . ?
C29 Ho2 O2 C47 -76.2(6) . . . . ?
C27 Ho2 O2 C47 -19.9(6) . . . . ?
C30 Ho2 O2 C47 -88.3(6) . . . . ?
C28 Ho2 O2 C47 -49.8(6) . . . . ?
Ho1 Ho2 O2 C47 77.6(6) . . . . ?
O1 Ho2 O2 C47' -165.0(16) . . . . ?
C5 Ho2 O2 C47' 116.3(16) . . . . ?
C1 Ho2 O2 C47' 44.3(16) . . . . ?
C29 Ho2 O2 C47' -84.5(16) . . . . ?
C27 Ho2 O2 C47' -28.2(16) . . . . ?
C30 Ho2 O2 C47' -96.7(16) . . . . ?
C28 Ho2 O2 C47' -58.2(16) . . . . ?
Ho1 Ho2 O2 C47' 69.2(16) . . . . ?
O1 Ho2 O2 C44' 77.8(13) . . . . ?
C5 Ho2 O2 C44' -0.9(13) . . . . ?
C1 Ho2 O2 C44' -72.9(13) . . . . ?
C29 Ho2 O2 C44' 158.2(13) . . . . ?
C27 Ho2 O2 C44' -145.5(13) . . . . ?
C30 Ho2 O2 C44' 146.1(13) . . . . ?
C28 Ho2 O2 C44' -175.4(13) . . . . ?
Ho1 Ho2 O2 C44' -48.0(13) . . . . ?
C47 O2 C44 C45 -20.3(15) . . . . ?
Ho2 O2 C44 C45 123.5(10) . . . . ?
O2 C44 C45 C46 1.2(15) . . . . ?
C44 C45 C46 C47 16.6(13) . . . . ?
C44 O2 C47 C46 30.8(14) . . . . ?
Ho2 O2 C47 C46 -108.6(8) . . . . ?
C45 C46 C47 O2 -28.4(12) . . . . ?
C47' O2 C44' C45' 28(3) . . . . ?
Ho2 O2 C44' C45' 152(2) . . . . ?
O2 C44' C45' C46' -18(3) . . . . ?
C44' C45' C46' C47' 2(4) . . . . ?
C44' O2 C47' C46' -27(4) . . . . ?
Ho2 O2 C47' C46' -143(2) . . . . ?
C45' C46' C47' O2 16(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        75.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.945
_refine_diff_density_rms         0.094

####################################################################### 
# 
# 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_ra09fr
_database_code_depnum_ccdc_archive 'CCDC 1855366'
_audit_update_record             
;
2018-07-12 deposited with the CCDC.
2018-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H82 O2 Tm2'
_chemical_formula_weight         1016.99

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'
Tm Tm -0.3139 5.2483 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

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

_cell_length_a                   10.0795(2)
_cell_length_b                   20.1224(3)
_cell_length_c                   22.5603(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4575.77(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    54188
_cell_measurement_theta_min      2.4250
_cell_measurement_theta_max      30.5650

_exptl_crystal_description       irregular
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2072
_exptl_absorpt_coefficient_mu    3.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79952
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1419
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            271096
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         30.03
_reflns_number_total             13355
_reflns_number_gt                12286
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97

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

 The t-butyl group at C23 is disordered over two positions. The THF at O2
 is also disordered over two positions; the O2 site is common to both.
 Appropriate restraints were employed to improve refinement stability,
 but the dimensions of disordered groups should always be interpreted
 with caution.

 CH and CH2 hydrogen atoms of the pentadienyl ligands were refined freely,
 but with C-H distance restraints (SADI) for chemically equivalent
 hydrogens.

 The compound crystallizes by accident in a chiral (Sohncke) space group;
 it is not enantiomerically pure.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0217P)²+6.6026P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.019(8)
_chemical_absolute_configuration .
_refine_ls_number_reflns         13355
_refine_ls_number_parameters     555
_refine_ls_number_restraints     98
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0564
_refine_ls_wR_factor_gt          0.0539
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tm1 Tm 0.269016(14) 0.468765(8) 0.452801(6) 0.01360(3) Uani 1 1 d . . .
Tm2 Tm 0.388206(13) 0.531970(8) 0.338177(6) 0.01336(3) Uani 1 1 d . B .
C1 C 0.4542(4) 0.43156(17) 0.39650(16) 0.0148(6) Uani 1 1 d D . .
H1 H 0.542(3) 0.430(2) 0.3998(19) 0.018(11) Uiso 1 1 d D . .
C2 C 0.3938(4) 0.36949(15) 0.40231(15) 0.0149(6) Uani 1 1 d . . .
C3 C 0.2546(4) 0.35977(17) 0.39459(16) 0.0162(7) Uani 1 1 d D . .
H3 H 0.233(5) 0.3227(15) 0.401(2) 0.025(12) Uiso 1 1 d D . .
C4 C 0.1618(3) 0.40118(17) 0.36224(16) 0.0162(7) Uani 1 1 d . . .
C5 C 0.1848(3) 0.46801(19) 0.35371(13) 0.0163(6) Uani 1 1 d D . .
H5 H 0.118(4) 0.487(2) 0.335(2) 0.045(15) Uiso 1 1 d D . .
C6 C 0.4704(4) 0.30583(17) 0.42132(17) 0.0197(7) Uani 1 1 d . . .
C7 C 0.6184(5) 0.3177(2) 0.4300(2) 0.0379(11) Uani 1 1 d . . .
H7A H 0.6316 0.3522 0.4601 0.057 Uiso 1 1 calc R . .
H7B H 0.6578 0.3322 0.3924 0.057 Uiso 1 1 calc R . .
H7C H 0.6609 0.2764 0.4430 0.057 Uiso 1 1 calc R . .
C8 C 0.4154(5) 0.2773(2) 0.47939(19) 0.0329(10) Uani 1 1 d . . .
H8A H 0.4286 0.3095 0.5114 0.049 Uiso 1 1 calc R . .
H8B H 0.4621 0.2359 0.4890 0.049 Uiso 1 1 calc R . .
H8C H 0.3205 0.2682 0.4748 0.049 Uiso 1 1 calc R . .
C9 C 0.4537(5) 0.2519(2) 0.37326(19) 0.0285(9) Uani 1 1 d . . .
H9A H 0.5008 0.2115 0.3854 0.043 Uiso 1 1 calc R . .
H9B H 0.4905 0.2680 0.3357 0.043 Uiso 1 1 calc R . .
H9C H 0.3592 0.2419 0.3681 0.043 Uiso 1 1 calc R . .
C10 C 0.0382(3) 0.36449(17) 0.33828(18) 0.0191(7) Uani 1 1 d . . .
C11 C -0.0733(4) 0.4115(2) 0.3208(2) 0.0281(9) Uani 1 1 d . . .
H11A H -0.1498 0.3856 0.3072 0.042 Uiso 1 1 calc R . .
H11B H -0.0429 0.4407 0.2889 0.042 Uiso 1 1 calc R . .
H11C H -0.0990 0.4383 0.3552 0.042 Uiso 1 1 calc R . .
C12 C 0.0842(4) 0.3273(2) 0.28193(18) 0.0274(9) Uani 1 1 d . . .
H12A H 0.1209 0.3592 0.2535 0.041 Uiso 1 1 calc R . .
H12B H 0.0083 0.3044 0.2640 0.041 Uiso 1 1 calc R . .
H12C H 0.1523 0.2947 0.2926 0.041 Uiso 1 1 calc R . .
C13 C -0.0207(4) 0.3130(2) 0.38086(18) 0.0260(8) Uani 1 1 d . . .
H13A H 0.0445 0.2778 0.3881 0.039 Uiso 1 1 calc R . .
H13B H -0.1008 0.2936 0.3633 0.039 Uiso 1 1 calc R . .
H13C H -0.0435 0.3345 0.4184 0.039 Uiso 1 1 calc R . .
C14 C 0.4116(4) 0.44795(18) 0.55296(18) 0.0216(7) Uani 1 1 d D . .
H14A H 0.500(2) 0.450(2) 0.557(2) 0.032(13) Uiso 1 1 d D . .
H14B H 0.375(5) 0.4087(15) 0.557(2) 0.039 Uiso 1 1 d D . .
C15 C 0.3390(4) 0.50333(18) 0.56636(16) 0.0177(7) Uani 1 1 d . . .
C16 C 0.1998(4) 0.51033(18) 0.55912(16) 0.0180(7) Uani 1 1 d D . .
H16 H 0.165(4) 0.5426(17) 0.5704(19) 0.022 Uiso 1 1 d D . .
C17 C 0.1000(3) 0.46350(18) 0.54418(14) 0.0172(6) Uani 1 1 d . A .
C18 C 0.1220(4) 0.39743(18) 0.53024(17) 0.0194(7) Uani 1 1 d D . .
H18A H 0.193(3) 0.376(2) 0.542(2) 0.034(14) Uiso 1 1 d D . .
H18B H 0.057(3) 0.3695(19) 0.522(2) 0.028(12) Uiso 1 1 d D . .
C19 C 0.4202(4) 0.56430(19) 0.59003(17) 0.0208(8) Uani 1 1 d . . .
C20 C 0.5382(4) 0.5809(2) 0.54944(19) 0.0259(8) Uani 1 1 d . . .
H20A H 0.5949 0.6140 0.5688 0.039 Uiso 1 1 calc R . .
H20B H 0.5052 0.5989 0.5118 0.039 Uiso 1 1 calc R . .
H20C H 0.5896 0.5405 0.5418 0.039 Uiso 1 1 calc R . .
C21 C 0.3396(4) 0.62789(19) 0.59687(19) 0.0256(8) Uani 1 1 d . . .
H21A H 0.2973 0.6389 0.5590 0.038 Uiso 1 1 calc R . .
H21B H 0.3985 0.6643 0.6087 0.038 Uiso 1 1 calc R . .
H21C H 0.2714 0.6214 0.6272 0.038 Uiso 1 1 calc R . .
C22 C 0.4749(5) 0.5445(2) 0.65091(17) 0.0307(10) Uani 1 1 d . . .
H22A H 0.5285 0.5809 0.6669 0.046 Uiso 1 1 calc R . .
H22B H 0.5302 0.5047 0.6468 0.046 Uiso 1 1 calc R . .
H22C H 0.4011 0.5351 0.6779 0.046 Uiso 1 1 calc R . .
C23 C -0.0452(4) 0.49006(18) 0.53954(17) 0.0216(8) Uani 1 1 d D . .
C24 C -0.0535(7) 0.5493(3) 0.4968(4) 0.038(2) Uani 0.621(9) 1 d PD A 1
H24A H -0.1463 0.5628 0.4921 0.057 Uiso 0.621(9) 1 calc PR A 1
H24B H -0.0173 0.5365 0.4581 0.057 Uiso 0.621(9) 1 calc PR A 1
H24C H -0.0020 0.5866 0.5128 0.057 Uiso 0.621(9) 1 calc PR A 1
C25 C -0.1425(7) 0.4387(4) 0.5126(4) 0.036(2) Uani 0.621(9) 1 d PDU A 1
H25A H -0.2317 0.4579 0.5107 0.055 Uiso 0.621(9) 1 calc PR A 1
H25B H -0.1441 0.3988 0.5375 0.055 Uiso 0.621(9) 1 calc PR A 1
H25C H -0.1131 0.4268 0.4726 0.055 Uiso 0.621(9) 1 calc PR A 1
C26 C -0.0952(7) 0.5094(5) 0.5986(3) 0.049(3) Uani 0.621(9) 1 d PD A 1
H26A H -0.0838 0.4722 0.6262 0.074 Uiso 0.621(9) 1 calc PR A 1
H26B H -0.1896 0.5207 0.5957 0.074 Uiso 0.621(9) 1 calc PR A 1
H26C H -0.0455 0.5480 0.6130 0.074 Uiso 0.621(9) 1 calc PR A 1
C24' C -0.1141(13) 0.4670(8) 0.4868(5) 0.040(3) Uiso 0.379(9) 1 d PDU A 2
H24D H -0.2024 0.4873 0.4851 0.060 Uiso 0.379(9) 1 calc PR A 2
H24E H -0.1230 0.4185 0.4884 0.060 Uiso 0.379(9) 1 calc PR A 2
H24F H -0.0633 0.4795 0.4515 0.060 Uiso 0.379(9) 1 calc PR A 2
C25' C -0.1153(11) 0.4615(6) 0.5960(4) 0.025(2) Uiso 0.379(9) 1 d PD A 2
H25D H -0.1220 0.4130 0.5926 0.038 Uiso 0.379(9) 1 calc PR A 2
H25E H -0.2043 0.4806 0.5995 0.038 Uiso 0.379(9) 1 calc PR A 2
H25F H -0.0633 0.4729 0.6313 0.038 Uiso 0.379(9) 1 calc PR A 2
C26' C -0.0566(12) 0.5655(5) 0.5462(6) 0.030(3) Uiso 0.379(9) 1 d PD A 2
H26D H -0.0427 0.5778 0.5878 0.045 Uiso 0.379(9) 1 calc PR A 2
H26E H -0.1450 0.5799 0.5336 0.045 Uiso 0.379(9) 1 calc PR A 2
H26F H 0.0108 0.5872 0.5215 0.045 Uiso 0.379(9) 1 calc PR A 2
C27 C 0.6080(4) 0.56053(18) 0.39081(16) 0.0180(7) Uani 1 1 d D . .
H27A H 0.688(3) 0.544(2) 0.3898(18) 0.022 Uiso 1 1 d D . .
H27B H 0.554(4) 0.547(2) 0.4199(14) 0.022(11) Uiso 1 1 d D . .
C28 C 0.5845(4) 0.61918(17) 0.36149(16) 0.0176(7) Uani 1 1 d . . .
C29 C 0.4577(4) 0.65115(17) 0.35964(17) 0.0175(7) Uani 1 1 d D . .
H29 H 0.451(4) 0.6822(17) 0.3388(17) 0.014(10) Uiso 1 1 d D . .
C30 C 0.3424(4) 0.64428(17) 0.39904(16) 0.0167(7) Uani 1 1 d . . .
C31 C 0.3046(4) 0.58494(18) 0.42465(17) 0.0184(7) Uani 1 1 d D . .
H31 H 0.250(4) 0.591(2) 0.4542(16) 0.022 Uiso 1 1 d D . .
C32 C 0.6959(4) 0.65173(18) 0.32487(17) 0.0212(8) Uani 1 1 d . . .
C33 C 0.8236(4) 0.6114(2) 0.3250(2) 0.0330(10) Uani 1 1 d . . .
H33A H 0.8547 0.6058 0.3658 0.049 Uiso 1 1 calc R . .
H33B H 0.8913 0.6347 0.3018 0.049 Uiso 1 1 calc R . .
H33C H 0.8068 0.5676 0.3074 0.049 Uiso 1 1 calc R . .
C34 C 0.6547(4) 0.6614(2) 0.2602(2) 0.0330(10) Uani 1 1 d . . .
H34A H 0.7242 0.6860 0.2391 0.050 Uiso 1 1 calc R . .
H34B H 0.5715 0.6866 0.2586 0.050 Uiso 1 1 calc R . .
H34C H 0.6421 0.6180 0.2414 0.050 Uiso 1 1 calc R . .
C35 C 0.7293(5) 0.7185(2) 0.3533(2) 0.0361(10) Uani 1 1 d . . .
H35A H 0.7557 0.7116 0.3946 0.054 Uiso 1 1 calc R . .
H35B H 0.6511 0.7475 0.3519 0.054 Uiso 1 1 calc R . .
H35C H 0.8024 0.7394 0.3315 0.054 Uiso 1 1 calc R . .
C36 C 0.2653(4) 0.71040(17) 0.40861(17) 0.0203(7) Uani 1 1 d . . .
C37 C 0.2265(5) 0.7443(2) 0.34993(19) 0.0310(9) Uani 1 1 d . . .
H37A H 0.1856 0.7875 0.3583 0.046 Uiso 1 1 calc R . .
H37B H 0.1632 0.7162 0.3285 0.046 Uiso 1 1 calc R . .
H37C H 0.3060 0.7508 0.3256 0.046 Uiso 1 1 calc R . .
C38 C 0.3569(5) 0.75727(19) 0.4432(2) 0.0325(10) Uani 1 1 d . . .
H38A H 0.3820 0.7364 0.4809 0.049 Uiso 1 1 calc R . .
H38B H 0.3105 0.7991 0.4512 0.049 Uiso 1 1 calc R . .
H38C H 0.4369 0.7662 0.4198 0.049 Uiso 1 1 calc R . .
C39 C 0.1375(4) 0.70177(19) 0.4437(2) 0.0283(9) Uani 1 1 d . . .
H39A H 0.0768 0.6727 0.4218 0.042 Uiso 1 1 calc R . .
H39B H 0.0957 0.7452 0.4497 0.042 Uiso 1 1 calc R . .
H39C H 0.1577 0.6818 0.4823 0.042 Uiso 1 1 calc R . .
O1 O 0.2692(3) 0.57306(14) 0.25303(12) 0.0229(5) Uani 1 1 d . . .
C40 C 0.1314(4) 0.5937(2) 0.25709(18) 0.0236(8) Uani 1 1 d . . .
H40A H 0.1131 0.6134 0.2964 0.028 Uiso 1 1 calc R . .
H40B H 0.0717 0.5551 0.2513 0.028 Uiso 1 1 calc R . .
C41 C 0.1101(4) 0.6453(2) 0.2080(2) 0.0308(9) Uani 1 1 d . . .
H41A H 0.0613 0.6259 0.1741 0.037 Uiso 1 1 calc R . .
H41B H 0.0606 0.6843 0.2230 0.037 Uiso 1 1 calc R . .
C42 C 0.2512(5) 0.6644(2) 0.19025(19) 0.0303(9) Uani 1 1 d . . .
H42A H 0.2551 0.6796 0.1486 0.036 Uiso 1 1 calc R . .
H42B H 0.2869 0.6997 0.2163 0.036 Uiso 1 1 calc R . .
C43 C 0.3248(4) 0.6002(2) 0.19848(17) 0.0269(8) Uani 1 1 d . . .
H43A H 0.3094 0.5698 0.1647 0.032 Uiso 1 1 calc R . .
H43B H 0.4213 0.6081 0.2026 0.032 Uiso 1 1 calc R . .
O2 O 0.4900(2) 0.47905(13) 0.25494(11) 0.0209(5) Uani 1 1 d D . .
C44 C 0.3993(7) 0.4359(4) 0.2233(4) 0.0260(18) Uani 0.70(2) 1 d PDU B 1
H44C H 0.3922 0.4491 0.1811 0.031 Uiso 0.70(2) 1 calc PR B 1
H44D H 0.3098 0.4370 0.2414 0.031 Uiso 0.70(2) 1 calc PR B 1
C45 C 0.4605(13) 0.3679(4) 0.2292(7) 0.051(3) Uani 0.70(2) 1 d PDU B 1
H45C H 0.4117 0.3417 0.2592 0.061 Uiso 0.70(2) 1 calc PR B 1
H45D H 0.4557 0.3441 0.1909 0.061 Uiso 0.70(2) 1 calc PR B 1
C46 C 0.5993(8) 0.3758(4) 0.2472(6) 0.049(3) Uani 0.70(2) 1 d PDU B 1
H46C H 0.6596 0.3578 0.2165 0.058 Uiso 0.70(2) 1 calc PR B 1
H46D H 0.6163 0.3521 0.2850 0.058 Uiso 0.70(2) 1 calc PR B 1
C47 C 0.6202(8) 0.4497(5) 0.2548(7) 0.029(3) Uani 0.70(2) 1 d PDU B 1
H47A H 0.6666 0.4591 0.2926 0.035 Uiso 0.70(2) 1 calc PR B 1
H47B H 0.6739 0.4677 0.2217 0.035 Uiso 0.70(2) 1 calc PR B 1
C44' C 0.4059(18) 0.4233(10) 0.2344(14) 0.044(7) Uiso 0.30(2) 1 d PDU B 2
H44A H 0.3484 0.4382 0.2014 0.053 Uiso 0.30(2) 1 calc PR B 2
H44B H 0.3485 0.4077 0.2672 0.053 Uiso 0.30(2) 1 calc PR B 2
C45' C 0.494(2) 0.3682(10) 0.2140(11) 0.035(5) Uiso 0.30(2) 1 d PDU B 2
H45A H 0.4768 0.3273 0.2372 0.042 Uiso 0.30(2) 1 calc PR B 2
H45B H 0.4789 0.3586 0.1715 0.042 Uiso 0.30(2) 1 calc PR B 2
C46' C 0.6263(18) 0.3910(11) 0.2235(11) 0.048(5) Uiso 0.30(2) 1 d PDU B 2
H46A H 0.6681 0.4023 0.1851 0.057 Uiso 0.30(2) 1 calc PR B 2
H46B H 0.6795 0.3555 0.2425 0.057 Uiso 0.30(2) 1 calc PR B 2
C47' C 0.6227(15) 0.4513(10) 0.2629(14) 0.017(5) Uiso 0.30(2) 1 d PDU B 2
H47C H 0.6378 0.4388 0.3048 0.021 Uiso 0.30(2) 1 calc PR B 2
H47D H 0.6914 0.4838 0.2508 0.021 Uiso 0.30(2) 1 calc PR B 2


_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
Tm1 C1 2.379(4) . ?
Tm1 C5 2.391(3) . ?
Tm1 C31 2.449(4) . ?
Tm1 C3 2.561(3) . ?
Tm1 C2 2.621(3) . ?
Tm1 C16 2.634(3) . ?
Tm1 C17 2.676(3) . ?
Tm1 C4 2.682(4) . ?
Tm1 C18 2.703(4) . ?
Tm1 C14 2.711(4) . ?
Tm1 C15 2.747(4) . ?
Tm1 Tm2 3.1222(2) . ?
Tm2 C31 2.377(4) . ?
Tm2 O2 2.390(3) . ?
Tm2 O1 2.411(3) . ?
Tm2 C5 2.446(3) . ?
Tm2 C1 2.501(3) . ?
Tm2 C29 2.545(4) . ?
Tm2 C27 2.578(4) . ?
Tm2 C30 2.684(3) . ?
Tm2 C28 2.697(3) . ?
C1 C2 1.396(5) . ?
C2 C3 1.427(5) . ?
C2 C6 1.556(5) . ?
C3 C4 1.450(5) . ?
C4 C5 1.378(5) . ?
C4 C10 1.546(5) . ?
C6 C7 1.523(6) . ?
C6 C8 1.534(6) . ?
C6 C9 1.544(5) . ?
C10 C11 1.520(5) . ?
C10 C13 1.533(5) . ?
C10 C12 1.547(5) . ?
C14 C15 1.367(5) . ?
C15 C16 1.419(5) . ?
C15 C19 1.568(5) . ?
C16 C17 1.419(5) . ?
C17 C18 1.384(5) . ?
C17 C23 1.562(5) . ?
C19 C21 1.523(5) . ?
C19 C22 1.533(5) . ?
C19 C20 1.538(5) . ?
C23 C24' 1.453(10) . ?
C23 C26 1.476(7) . ?
C23 C26' 1.530(9) . ?
C23 C24 1.537(7) . ?
C23 C25 1.549(7) . ?
C23 C25' 1.566(9) . ?
C27 C28 1.373(5) . ?
C28 C29 1.432(5) . ?
C28 C32 1.540(5) . ?
C29 C30 1.470(5) . ?
C30 C31 1.380(5) . ?
C30 C36 1.556(5) . ?
C32 C33 1.521(5) . ?
C32 C35 1.527(6) . ?
C32 C34 1.530(6) . ?
C36 C39 1.522(6) . ?
C36 C38 1.534(6) . ?
C36 C37 1.540(5) . ?
O1 C40 1.452(5) . ?
O1 C43 1.458(4) . ?
C40 C41 1.535(5) . ?
C41 C42 1.526(6) . ?
C42 C43 1.502(6) . ?
O2 C47 1.439(7) . ?
O2 C44 1.449(6) . ?
O2 C47' 1.461(13) . ?
O2 C44' 1.480(14) . ?
C44 C45 1.506(10) . ?
C45 C46 1.465(11) . ?
C46 C47 1.513(10) . ?
C44' C45' 1.493(15) . ?
C45' C46' 1.426(17) . ?
C46' C47' 1.504(15) . ?

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
C1 Tm1 C5 77.14(11) . . ?
C1 Tm1 C31 92.69(12) . . ?
C5 Tm1 C31 79.38(13) . . ?
C1 Tm1 C3 60.07(12) . . ?
C5 Tm1 C3 59.67(12) . . ?
C31 Tm1 C3 133.87(12) . . ?
C1 Tm1 C2 31.95(11) . . ?
C5 Tm1 C2 76.07(11) . . ?
C31 Tm1 C2 122.99(12) . . ?
C3 Tm1 C2 31.95(12) . . ?
C1 Tm1 C16 142.55(12) . . ?
C5 Tm1 C16 139.40(12) . . ?
C31 Tm1 C16 88.39(12) . . ?
C3 Tm1 C16 136.38(11) . . ?
C2 Tm1 C16 139.88(11) . . ?
C1 Tm1 C17 153.94(11) . . ?
C5 Tm1 C17 119.59(11) . . ?
C31 Tm1 C17 109.32(12) . . ?
C3 Tm1 C17 108.97(12) . . ?
C2 Tm1 C17 127.59(11) . . ?
C16 Tm1 C17 30.99(11) . . ?
C1 Tm1 C4 75.50(11) . . ?
C5 Tm1 C4 30.85(12) . . ?
C31 Tm1 C4 110.22(12) . . ?
C3 Tm1 C4 32.00(11) . . ?
C2 Tm1 C4 58.37(11) . . ?
C16 Tm1 C4 138.43(11) . . ?
C17 Tm1 C4 108.08(11) . . ?
C1 Tm1 C18 127.45(12) . . ?
C5 Tm1 C18 113.96(12) . . ?
C31 Tm1 C18 139.01(12) . . ?
C3 Tm1 C18 81.11(11) . . ?
C2 Tm1 C18 98.00(11) . . ?
C16 Tm1 C18 55.60(11) . . ?
C17 Tm1 C18 29.81(11) . . ?
C4 Tm1 C18 90.13(11) . . ?
C1 Tm1 C14 88.87(12) . . ?
C5 Tm1 C14 165.15(12) . . ?
C31 Tm1 C14 106.61(12) . . ?
C3 Tm1 C14 108.98(11) . . ?
C2 Tm1 C14 89.43(11) . . ?
C16 Tm1 C14 55.28(12) . . ?
C17 Tm1 C14 71.90(11) . . ?
C4 Tm1 C14 140.39(11) . . ?
C18 Tm1 C14 70.73(12) . . ?
C1 Tm1 C15 112.10(12) . . ?
C5 Tm1 C15 164.73(12) . . ?
C31 Tm1 C15 87.85(12) . . ?
C3 Tm1 C15 135.22(11) . . ?
C2 Tm1 C15 118.37(11) . . ?
C16 Tm1 C15 30.49(11) . . ?
C17 Tm1 C15 56.98(11) . . ?
C4 Tm1 C15 160.47(11) . . ?
C18 Tm1 C15 70.88(11) . . ?
C14 Tm1 C15 29.00(11) . . ?
C1 Tm1 Tm2 51.97(8) . . ?
C5 Tm1 Tm2 50.57(8) . . ?
C31 Tm1 Tm2 48.69(9) . . ?
C3 Tm1 Tm2 86.90(8) . . ?
C2 Tm1 Tm2 76.46(7) . . ?
C16 Tm1 Tm2 136.61(8) . . ?
C17 Tm1 Tm2 154.03(8) . . ?
C4 Tm1 Tm2 74.37(8) . . ?
C18 Tm1 Tm2 164.25(8) . . ?
C14 Tm1 Tm2 123.32(9) . . ?
C15 Tm1 Tm2 124.79(8) . . ?
C31 Tm2 O2 175.26(11) . . ?
C31 Tm2 O1 108.89(11) . . ?
O2 Tm2 O1 74.95(9) . . ?
C31 Tm2 C5 79.71(12) . . ?
O2 Tm2 C5 103.76(10) . . ?
O1 Tm2 C5 82.96(10) . . ?
C31 Tm2 C1 91.42(12) . . ?
O2 Tm2 C1 86.52(10) . . ?
O1 Tm2 C1 145.94(11) . . ?
C5 Tm2 C1 73.89(12) . . ?
C31 Tm2 C29 61.24(12) . . ?
O2 Tm2 C29 116.82(11) . . ?
O1 Tm2 C29 88.02(11) . . ?
C5 Tm2 C29 134.37(12) . . ?
C1 Tm2 C29 126.01(12) . . ?
C31 Tm2 C27 80.01(12) . . ?
O2 Tm2 C27 95.31(10) . . ?
O1 Tm2 C27 135.89(11) . . ?
C5 Tm2 C27 140.49(11) . . ?
C1 Tm2 C27 73.10(12) . . ?
C29 Tm2 C27 57.71(12) . . ?
C31 Tm2 C30 30.89(11) . . ?
O2 Tm2 C30 148.30(10) . . ?
O1 Tm2 C30 91.90(10) . . ?
C5 Tm2 C30 103.03(12) . . ?
C1 Tm2 C30 117.18(11) . . ?
C29 Tm2 C30 32.51(11) . . ?
C27 Tm2 C30 74.01(11) . . ?
C31 Tm2 C28 78.94(12) . . ?
O2 Tm2 C28 97.37(10) . . ?
O1 Tm2 C28 107.30(10) . . ?
C5 Tm2 C28 158.37(11) . . ?
C1 Tm2 C28 103.18(11) . . ?
C29 Tm2 C28 31.53(11) . . ?
C27 Tm2 C28 30.08(11) . . ?
C30 Tm2 C28 58.57(11) . . ?
C31 Tm2 Tm1 50.70(9) . . ?
O2 Tm2 Tm1 129.37(6) . . ?
O1 Tm2 Tm1 127.45(6) . . ?
C5 Tm2 Tm1 49.04(7) . . ?
C1 Tm2 Tm1 48.51(8) . . ?
C29 Tm2 Tm1 109.40(9) . . ?
C27 Tm2 Tm1 92.29(8) . . ?
C30 Tm2 Tm1 81.55(8) . . ?
C28 Tm2 Tm1 112.70(8) . . ?
C2 C1 Tm1 83.6(2) . . ?
C2 C1 Tm2 131.0(2) . . ?
Tm1 C1 Tm2 79.51(10) . . ?
C1 C2 C3 122.7(3) . . ?
C1 C2 C6 123.1(3) . . ?
C3 C2 C6 114.1(3) . . ?
C1 C2 Tm1 64.41(19) . . ?
C3 C2 Tm1 71.69(19) . . ?
C6 C2 Tm1 138.2(2) . . ?
C2 C3 C4 128.1(3) . . ?
C2 C3 Tm1 76.36(19) . . ?
C4 C3 Tm1 78.6(2) . . ?
C5 C4 C3 121.5(3) . . ?
C5 C4 C10 123.5(3) . . ?
C3 C4 C10 114.9(3) . . ?
C5 C4 Tm1 62.86(18) . . ?
C3 C4 Tm1 69.40(19) . . ?
C10 C4 Tm1 146.4(2) . . ?
C4 C5 Tm1 86.3(2) . . ?
C4 C5 Tm2 132.4(2) . . ?
Tm1 C5 Tm2 80.39(10) . . ?
C7 C6 C8 107.7(4) . . ?
C7 C6 C9 107.9(3) . . ?
C8 C6 C9 107.3(3) . . ?
C7 C6 C2 113.1(3) . . ?
C8 C6 C2 111.4(3) . . ?
C9 C6 C2 109.3(3) . . ?
C11 C10 C13 107.3(3) . . ?
C11 C10 C4 112.9(3) . . ?
C13 C10 C4 114.6(3) . . ?
C11 C10 C12 108.0(3) . . ?
C13 C10 C12 107.7(3) . . ?
C4 C10 C12 106.1(3) . . ?
C15 C14 Tm1 77.0(2) . . ?
C14 C15 C16 125.8(4) . . ?
C14 C15 C19 115.7(3) . . ?
C16 C15 C19 118.5(3) . . ?
C14 C15 Tm1 74.0(2) . . ?
C16 C15 Tm1 70.4(2) . . ?
C19 C15 Tm1 130.5(2) . . ?
C17 C16 C15 131.5(3) . . ?
C17 C16 Tm1 76.15(19) . . ?
C15 C16 Tm1 79.1(2) . . ?
C18 C17 C16 125.3(3) . . ?
C18 C17 C23 117.6(3) . . ?
C16 C17 C23 117.0(3) . . ?
C18 C17 Tm1 76.2(2) . . ?
C16 C17 Tm1 72.86(19) . . ?
C23 C17 Tm1 122.1(2) . . ?
C17 C18 Tm1 74.02(19) . . ?
C21 C19 C22 108.6(3) . . ?
C21 C19 C20 106.8(3) . . ?
C22 C19 C20 108.2(3) . . ?
C21 C19 C15 114.4(3) . . ?
C22 C19 C15 106.8(3) . . ?
C20 C19 C15 111.8(3) . . ?
C24' C23 C26' 111.3(8) . . ?
C26 C23 C24 110.1(5) . . ?
C26 C23 C25 108.2(5) . . ?
C24 C23 C25 103.8(5) . . ?
C24' C23 C17 113.1(6) . . ?
C26 C23 C17 110.5(4) . . ?
C26' C23 C17 113.8(6) . . ?
C24 C23 C17 111.0(4) . . ?
C25 C23 C17 113.0(4) . . ?
C24' C23 C25' 109.4(7) . . ?
C26' C23 C25' 104.5(7) . . ?
C17 C23 C25' 104.0(5) . . ?
C28 C27 Tm2 79.7(2) . . ?
C27 C28 C29 123.6(3) . . ?
C27 C28 C32 119.9(3) . . ?
C29 C28 C32 116.4(3) . . ?
C27 C28 Tm2 70.2(2) . . ?
C29 C28 Tm2 68.38(19) . . ?
C32 C28 Tm2 135.0(2) . . ?
C28 C29 C30 130.3(3) . . ?
C28 C29 Tm2 80.1(2) . . ?
C30 C29 Tm2 79.0(2) . . ?
C31 C30 C29 123.5(3) . . ?
C31 C30 C36 123.0(3) . . ?
C29 C30 C36 113.5(3) . . ?
C31 C30 Tm2 62.2(2) . . ?
C29 C30 Tm2 68.52(19) . . ?
C36 C30 Tm2 151.3(3) . . ?
C30 C31 Tm2 86.9(2) . . ?
C30 C31 Tm1 167.2(3) . . ?
Tm2 C31 Tm1 80.60(11) . . ?
C33 C32 C35 106.5(3) . . ?
C33 C32 C34 107.4(3) . . ?
C35 C32 C34 110.3(3) . . ?
C33 C32 C28 112.9(3) . . ?
C35 C32 C28 108.1(3) . . ?
C34 C32 C28 111.6(3) . . ?
C39 C36 C38 108.3(3) . . ?
C39 C36 C37 106.4(3) . . ?
C38 C36 C37 108.6(3) . . ?
C39 C36 C30 113.4(3) . . ?
C38 C36 C30 107.2(3) . . ?
C37 C36 C30 112.7(3) . . ?
C40 O1 C43 108.3(3) . . ?
C40 O1 Tm2 121.6(2) . . ?
C43 O1 Tm2 127.5(2) . . ?
O1 C40 C41 106.3(3) . . ?
C42 C41 C40 103.3(3) . . ?
C43 C42 C41 102.2(3) . . ?
O1 C43 C42 103.7(3) . . ?
C47 O2 C44 109.2(5) . . ?
C47' O2 C44' 105.9(10) . . ?
C47 O2 Tm2 125.2(5) . . ?
C44 O2 Tm2 112.5(3) . . ?
C47' O2 Tm2 117.8(11) . . ?
C44' O2 Tm2 109.7(10) . . ?
O2 C44 C45 104.0(6) . . ?
C46 C45 C44 108.6(6) . . ?
C45 C46 C47 105.7(6) . . ?
O2 C47 C46 106.1(6) . . ?
O2 C44' C45' 108.6(12) . . ?
C46' C45' C44' 105.8(12) . . ?
C45' C46' C47' 109.0(12) . . ?
O2 C47' C46' 105.0(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Tm1 Tm2 C31 -140.03(16) . . . . ?
C5 Tm1 Tm2 C31 113.88(16) . . . . ?
C3 Tm1 Tm2 C31 166.27(15) . . . . ?
C2 Tm1 Tm2 C31 -163.17(14) . . . . ?
C16 Tm1 Tm2 C31 -10.26(17) . . . . ?
C17 Tm1 Tm2 C31 37.1(2) . . . . ?
C4 Tm1 Tm2 C31 136.35(14) . . . . ?
C18 Tm1 Tm2 C31 125.9(3) . . . . ?
C14 Tm1 Tm2 C31 -82.98(15) . . . . ?
C15 Tm1 Tm2 C31 -47.84(15) . . . . ?
C1 Tm1 Tm2 O2 33.84(13) . . . . ?
C5 Tm1 Tm2 O2 -72.25(14) . . . . ?
C31 Tm1 Tm2 O2 173.87(14) . . . . ?
C3 Tm1 Tm2 O2 -19.86(12) . . . . ?
C2 Tm1 Tm2 O2 10.71(11) . . . . ?
C16 Tm1 Tm2 O2 163.62(14) . . . . ?
C17 Tm1 Tm2 O2 -149.07(19) . . . . ?
C4 Tm1 Tm2 O2 -49.77(11) . . . . ?
C18 Tm1 Tm2 O2 -60.2(3) . . . . ?
C14 Tm1 Tm2 O2 90.89(12) . . . . ?
C15 Tm1 Tm2 O2 126.03(12) . . . . ?
C1 Tm1 Tm2 O1 135.71(14) . . . . ?
C5 Tm1 Tm2 O1 29.62(14) . . . . ?
C31 Tm1 Tm2 O1 -84.26(14) . . . . ?
C3 Tm1 Tm2 O1 82.01(12) . . . . ?
C2 Tm1 Tm2 O1 112.57(12) . . . . ?
C16 Tm1 Tm2 O1 -94.52(15) . . . . ?
C17 Tm1 Tm2 O1 -47.20(19) . . . . ?
C4 Tm1 Tm2 O1 52.09(11) . . . . ?
C18 Tm1 Tm2 O1 41.6(3) . . . . ?
C14 Tm1 Tm2 O1 -167.24(12) . . . . ?
C15 Tm1 Tm2 O1 -132.10(13) . . . . ?
C1 Tm1 Tm2 C5 106.09(16) . . . . ?
C31 Tm1 Tm2 C5 -113.88(16) . . . . ?
C3 Tm1 Tm2 C5 52.39(14) . . . . ?
C2 Tm1 Tm2 C5 82.96(14) . . . . ?
C16 Tm1 Tm2 C5 -124.13(17) . . . . ?
C17 Tm1 Tm2 C5 -76.8(2) . . . . ?
C4 Tm1 Tm2 C5 22.48(13) . . . . ?
C18 Tm1 Tm2 C5 12.0(3) . . . . ?
C14 Tm1 Tm2 C5 163.14(15) . . . . ?
C15 Tm1 Tm2 C5 -161.72(15) . . . . ?
C5 Tm1 Tm2 C1 -106.09(16) . . . . ?
C31 Tm1 Tm2 C1 140.03(16) . . . . ?
C3 Tm1 Tm2 C1 -53.70(14) . . . . ?
C2 Tm1 Tm2 C1 -23.13(13) . . . . ?
C16 Tm1 Tm2 C1 129.78(16) . . . . ?
C17 Tm1 Tm2 C1 177.1(2) . . . . ?
C4 Tm1 Tm2 C1 -83.61(13) . . . . ?
C18 Tm1 Tm2 C1 -94.1(3) . . . . ?
C14 Tm1 Tm2 C1 57.05(15) . . . . ?
C15 Tm1 Tm2 C1 92.19(15) . . . . ?
C1 Tm1 Tm2 C29 -121.37(14) . . . . ?
C5 Tm1 Tm2 C29 132.54(14) . . . . ?
C31 Tm1 Tm2 C29 18.66(15) . . . . ?
C3 Tm1 Tm2 C29 -175.07(13) . . . . ?
C2 Tm1 Tm2 C29 -144.50(12) . . . . ?
C16 Tm1 Tm2 C29 8.41(15) . . . . ?
C17 Tm1 Tm2 C29 55.72(19) . . . . ?
C4 Tm1 Tm2 C29 155.01(12) . . . . ?
C18 Tm1 Tm2 C29 144.5(3) . . . . ?
C14 Tm1 Tm2 C29 -64.32(13) . . . . ?
C15 Tm1 Tm2 C29 -29.18(13) . . . . ?
C1 Tm1 Tm2 C27 -64.93(14) . . . . ?
C5 Tm1 Tm2 C27 -171.02(14) . . . . ?
C31 Tm1 Tm2 C27 75.10(14) . . . . ?
C3 Tm1 Tm2 C27 -118.63(12) . . . . ?
C2 Tm1 Tm2 C27 -88.07(12) . . . . ?
C16 Tm1 Tm2 C27 64.84(15) . . . . ?
C17 Tm1 Tm2 C27 112.16(19) . . . . ?
C4 Tm1 Tm2 C27 -148.55(11) . . . . ?
C18 Tm1 Tm2 C27 -159.0(3) . . . . ?
C14 Tm1 Tm2 C27 -7.88(12) . . . . ?
C15 Tm1 Tm2 C27 27.26(12) . . . . ?
C1 Tm1 Tm2 C30 -138.39(13) . . . . ?
C5 Tm1 Tm2 C30 115.52(14) . . . . ?
C31 Tm1 Tm2 C30 1.64(14) . . . . ?
C3 Tm1 Tm2 C30 167.91(12) . . . . ?
C2 Tm1 Tm2 C30 -161.53(11) . . . . ?
C16 Tm1 Tm2 C30 -8.62(15) . . . . ?
C17 Tm1 Tm2 C30 38.70(19) . . . . ?
C4 Tm1 Tm2 C30 137.99(11) . . . . ?
C18 Tm1 Tm2 C30 127.5(3) . . . . ?
C14 Tm1 Tm2 C30 -81.34(12) . . . . ?
C15 Tm1 Tm2 C30 -46.20(12) . . . . ?
C1 Tm1 Tm2 C28 -87.70(14) . . . . ?
C5 Tm1 Tm2 C28 166.21(14) . . . . ?
C31 Tm1 Tm2 C28 52.33(14) . . . . ?
C3 Tm1 Tm2 C28 -141.40(12) . . . . ?
C2 Tm1 Tm2 C28 -110.83(12) . . . . ?
C16 Tm1 Tm2 C28 42.08(15) . . . . ?
C17 Tm1 Tm2 C28 89.39(19) . . . . ?
C4 Tm1 Tm2 C28 -171.32(11) . . . . ?
C18 Tm1 Tm2 C28 178.2(3) . . . . ?
C14 Tm1 Tm2 C28 -30.65(13) . . . . ?
C15 Tm1 Tm2 C28 4.49(13) . . . . ?
C5 Tm1 C1 C2 -84.2(2) . . . . ?
C31 Tm1 C1 C2 -162.7(2) . . . . ?
C3 Tm1 C1 C2 -22.02(19) . . . . ?
C16 Tm1 C1 C2 106.5(2) . . . . ?
C17 Tm1 C1 C2 49.1(4) . . . . ?
C4 Tm1 C1 C2 -52.5(2) . . . . ?
C18 Tm1 C1 C2 26.3(3) . . . . ?
C14 Tm1 C1 C2 90.7(2) . . . . ?
C15 Tm1 C1 C2 108.5(2) . . . . ?
Tm2 Tm1 C1 C2 -133.8(2) . . . . ?
C5 Tm1 C1 Tm2 49.58(11) . . . . ?
C31 Tm1 C1 Tm2 -28.89(11) . . . . ?
C3 Tm1 C1 Tm2 111.78(13) . . . . ?
C2 Tm1 C1 Tm2 133.8(2) . . . . ?
C16 Tm1 C1 Tm2 -119.75(16) . . . . ?
C17 Tm1 C1 Tm2 -177.1(2) . . . . ?
C4 Tm1 C1 Tm2 81.31(10) . . . . ?
C18 Tm1 C1 Tm2 160.06(11) . . . . ?
C14 Tm1 C1 Tm2 -135.47(11) . . . . ?
C15 Tm1 C1 Tm2 -117.66(10) . . . . ?
C31 Tm2 C1 C2 101.7(3) . . . . ?
O2 Tm2 C1 C2 -82.5(3) . . . . ?
O1 Tm2 C1 C2 -26.2(4) . . . . ?
C5 Tm2 C1 C2 22.9(3) . . . . ?
C29 Tm2 C1 C2 156.5(3) . . . . ?
C27 Tm2 C1 C2 -179.2(3) . . . . ?
C30 Tm2 C1 C2 119.5(3) . . . . ?
C28 Tm2 C1 C2 -179.3(3) . . . . ?
Tm1 Tm2 C1 C2 71.9(3) . . . . ?
C31 Tm2 C1 Tm1 29.82(12) . . . . ?
O2 Tm2 C1 Tm1 -154.45(10) . . . . ?
O1 Tm2 C1 Tm1 -98.12(17) . . . . ?
C5 Tm2 C1 Tm1 -49.05(10) . . . . ?
C29 Tm2 C1 Tm1 84.58(15) . . . . ?
C27 Tm2 C1 Tm1 108.93(12) . . . . ?
C30 Tm2 C1 Tm1 47.59(14) . . . . ?
C28 Tm2 C1 Tm1 108.79(11) . . . . ?
Tm1 C1 C2 C3 43.8(3) . . . . ?
Tm2 C1 C2 C3 -26.3(5) . . . . ?
Tm1 C1 C2 C6 -132.4(3) . . . . ?
Tm2 C1 C2 C6 157.4(3) . . . . ?
Tm2 C1 C2 Tm1 -70.1(2) . . . . ?
C5 Tm1 C2 C1 88.0(2) . . . . ?
C31 Tm1 C2 C1 20.8(3) . . . . ?
C3 Tm1 C2 C1 142.1(3) . . . . ?
C16 Tm1 C2 C1 -115.2(2) . . . . ?
C17 Tm1 C2 C1 -155.2(2) . . . . ?
C4 Tm1 C2 C1 115.6(2) . . . . ?
C18 Tm1 C2 C1 -159.2(2) . . . . ?
C14 Tm1 C2 C1 -88.8(2) . . . . ?
C15 Tm1 C2 C1 -86.7(2) . . . . ?
Tm2 Tm1 C2 C1 35.79(19) . . . . ?
C1 Tm1 C2 C3 -142.1(3) . . . . ?
C5 Tm1 C2 C3 -54.2(2) . . . . ?
C31 Tm1 C2 C3 -121.4(2) . . . . ?
C16 Tm1 C2 C3 102.7(2) . . . . ?
C17 Tm1 C2 C3 62.7(2) . . . . ?
C4 Tm1 C2 C3 -26.53(19) . . . . ?
C18 Tm1 C2 C3 58.7(2) . . . . ?
C14 Tm1 C2 C3 129.1(2) . . . . ?
C15 Tm1 C2 C3 131.2(2) . . . . ?
Tm2 Tm1 C2 C3 -106.33(19) . . . . ?
C1 Tm1 C2 C6 111.9(5) . . . . ?
C5 Tm1 C2 C6 -160.2(4) . . . . ?
C31 Tm1 C2 C6 132.6(4) . . . . ?
C3 Tm1 C2 C6 -106.0(4) . . . . ?
C16 Tm1 C2 C6 -3.3(5) . . . . ?
C17 Tm1 C2 C6 -43.3(4) . . . . ?
C4 Tm1 C2 C6 -132.5(4) . . . . ?
C18 Tm1 C2 C6 -47.4(4) . . . . ?
C14 Tm1 C2 C6 23.1(4) . . . . ?
C15 Tm1 C2 C6 25.2(4) . . . . ?
Tm2 Tm1 C2 C6 147.7(4) . . . . ?
C1 C2 C3 C4 22.2(6) . . . . ?
C6 C2 C3 C4 -161.2(3) . . . . ?
Tm1 C2 C3 C4 63.4(3) . . . . ?
C1 C2 C3 Tm1 -41.2(3) . . . . ?
C6 C2 C3 Tm1 135.4(3) . . . . ?
C1 Tm1 C3 C2 22.02(19) . . . . ?
C5 Tm1 C3 C2 114.3(2) . . . . ?
C31 Tm1 C3 C2 83.4(2) . . . . ?
C16 Tm1 C3 C2 -114.3(2) . . . . ?
C17 Tm1 C3 C2 -131.90(19) . . . . ?
C4 Tm1 C3 C2 134.1(3) . . . . ?
C18 Tm1 C3 C2 -121.1(2) . . . . ?
C14 Tm1 C3 C2 -55.1(2) . . . . ?
C15 Tm1 C3 C2 -70.0(2) . . . . ?
Tm2 Tm1 C3 C2 69.12(19) . . . . ?
C1 Tm1 C3 C4 -112.1(2) . . . . ?
C5 Tm1 C3 C4 -19.85(19) . . . . ?
C31 Tm1 C3 C4 -50.7(3) . . . . ?
C2 Tm1 C3 C4 -134.1(3) . . . . ?
C16 Tm1 C3 C4 111.5(2) . . . . ?
C17 Tm1 C3 C4 94.0(2) . . . . ?
C18 Tm1 C3 C4 104.7(2) . . . . ?
C14 Tm1 C3 C4 170.7(2) . . . . ?
C15 Tm1 C3 C4 155.83(19) . . . . ?
Tm2 Tm1 C3 C4 -65.01(19) . . . . ?
C2 C3 C4 C5 -25.7(6) . . . . ?
Tm1 C3 C4 C5 36.6(3) . . . . ?
C2 C3 C4 C10 153.8(3) . . . . ?
Tm1 C3 C4 C10 -143.8(3) . . . . ?
C2 C3 C4 Tm1 -62.4(3) . . . . ?
C1 Tm1 C4 C5 -89.1(2) . . . . ?
C31 Tm1 C4 C5 -1.6(2) . . . . ?
C3 Tm1 C4 C5 -145.1(3) . . . . ?
C2 Tm1 C4 C5 -118.6(2) . . . . ?
C16 Tm1 C4 C5 110.1(2) . . . . ?
C17 Tm1 C4 C5 117.8(2) . . . . ?
C18 Tm1 C4 C5 142.0(2) . . . . ?
C14 Tm1 C4 C5 -159.0(2) . . . . ?
C15 Tm1 C4 C5 155.2(3) . . . . ?
Tm2 Tm1 C4 C5 -35.15(18) . . . . ?
C1 Tm1 C4 C3 56.0(2) . . . . ?
C5 Tm1 C4 C3 145.1(3) . . . . ?
C31 Tm1 C4 C3 143.5(2) . . . . ?
C2 Tm1 C4 C3 26.5(2) . . . . ?
C16 Tm1 C4 C3 -104.7(2) . . . . ?
C17 Tm1 C4 C3 -97.1(2) . . . . ?
C18 Tm1 C4 C3 -72.8(2) . . . . ?
C14 Tm1 C4 C3 -13.8(3) . . . . ?
C15 Tm1 C4 C3 -59.7(4) . . . . ?
Tm2 Tm1 C4 C3 110.0(2) . . . . ?
C1 Tm1 C4 C10 160.4(5) . . . . ?
C5 Tm1 C4 C10 -110.5(5) . . . . ?
C31 Tm1 C4 C10 -112.1(4) . . . . ?
C3 Tm1 C4 C10 104.4(5) . . . . ?
C2 Tm1 C4 C10 130.9(5) . . . . ?
C16 Tm1 C4 C10 -0.4(5) . . . . ?
C17 Tm1 C4 C10 7.3(5) . . . . ?
C18 Tm1 C4 C10 31.5(4) . . . . ?
C14 Tm1 C4 C10 90.5(5) . . . . ?
C15 Tm1 C4 C10 44.7(6) . . . . ?
Tm2 Tm1 C4 C10 -145.7(4) . . . . ?
C3 C4 C5 Tm1 -38.9(3) . . . . ?
C10 C4 C5 Tm1 141.6(3) . . . . ?
C3 C4 C5 Tm2 34.5(5) . . . . ?
C10 C4 C5 Tm2 -145.0(3) . . . . ?
Tm1 C4 C5 Tm2 73.4(2) . . . . ?
C1 Tm1 C5 C4 83.2(2) . . . . ?
C31 Tm1 C5 C4 178.5(2) . . . . ?
C3 Tm1 C5 C4 20.5(2) . . . . ?
C2 Tm1 C5 C4 50.3(2) . . . . ?
C16 Tm1 C5 C4 -106.8(2) . . . . ?
C17 Tm1 C5 C4 -75.2(2) . . . . ?
C18 Tm1 C5 C4 -42.3(2) . . . . ?
C14 Tm1 C5 C4 63.1(5) . . . . ?
C15 Tm1 C5 C4 -147.8(4) . . . . ?
Tm2 Tm1 C5 C4 134.1(2) . . . . ?
C1 Tm1 C5 Tm2 -50.93(10) . . . . ?
C31 Tm1 C5 Tm2 44.34(11) . . . . ?
C3 Tm1 C5 Tm2 -113.58(14) . . . . ?
C2 Tm1 C5 Tm2 -83.78(11) . . . . ?
C16 Tm1 C5 Tm2 119.10(15) . . . . ?
C17 Tm1 C5 Tm2 150.64(10) . . . . ?
C4 Tm1 C5 Tm2 -134.1(2) . . . . ?
C18 Tm1 C5 Tm2 -176.46(9) . . . . ?
C14 Tm1 C5 Tm2 -71.0(5) . . . . ?
C15 Tm1 C5 Tm2 78.0(4) . . . . ?
C31 Tm2 C5 C4 -121.9(3) . . . . ?
O2 Tm2 C5 C4 54.8(3) . . . . ?
O1 Tm2 C5 C4 127.4(3) . . . . ?
C1 Tm2 C5 C4 -27.4(3) . . . . ?
C29 Tm2 C5 C4 -152.4(3) . . . . ?
C27 Tm2 C5 C4 -61.7(4) . . . . ?
C30 Tm2 C5 C4 -142.3(3) . . . . ?
C28 Tm2 C5 C4 -112.5(4) . . . . ?
Tm1 Tm2 C5 C4 -75.9(3) . . . . ?
C31 Tm2 C5 Tm1 -45.99(11) . . . . ?
O2 Tm2 C5 Tm1 130.71(9) . . . . ?
O1 Tm2 C5 Tm1 -156.72(11) . . . . ?
C1 Tm2 C5 Tm1 48.52(10) . . . . ?
C29 Tm2 C5 Tm1 -76.48(17) . . . . ?
C27 Tm2 C5 Tm1 14.2(2) . . . . ?
C30 Tm2 C5 Tm1 -66.39(12) . . . . ?
C28 Tm2 C5 Tm1 -36.6(3) . . . . ?
C1 C2 C6 C7 -2.7(5) . . . . ?
C3 C2 C6 C7 -179.3(4) . . . . ?
Tm1 C2 C6 C7 -90.2(5) . . . . ?
C1 C2 C6 C8 118.6(4) . . . . ?
C3 C2 C6 C8 -57.9(4) . . . . ?
Tm1 C2 C6 C8 31.2(5) . . . . ?
C1 C2 C6 C9 -123.0(4) . . . . ?
C3 C2 C6 C9 60.4(4) . . . . ?
Tm1 C2 C6 C9 149.6(3) . . . . ?
C5 C4 C10 C11 -17.0(5) . . . . ?
C3 C4 C10 C11 163.4(3) . . . . ?
Tm1 C4 C10 C11 73.5(5) . . . . ?
C5 C4 C10 C13 -140.3(4) . . . . ?
C3 C4 C10 C13 40.2(4) . . . . ?
Tm1 C4 C10 C13 -49.7(6) . . . . ?
C5 C4 C10 C12 101.1(4) . . . . ?
C3 C4 C10 C12 -78.4(4) . . . . ?
Tm1 C4 C10 C12 -168.4(4) . . . . ?
C1 Tm1 C14 C15 144.2(2) . . . . ?
C5 Tm1 C14 C15 163.8(4) . . . . ?
C31 Tm1 C14 C15 51.8(3) . . . . ?
C3 Tm1 C14 C15 -158.1(2) . . . . ?
C2 Tm1 C14 C15 176.2(2) . . . . ?
C16 Tm1 C14 C15 -24.2(2) . . . . ?
C17 Tm1 C14 C15 -53.6(2) . . . . ?
C4 Tm1 C14 C15 -150.4(2) . . . . ?
C18 Tm1 C14 C15 -85.1(2) . . . . ?
Tm2 Tm1 C14 C15 102.9(2) . . . . ?
Tm1 C14 C15 C16 50.4(4) . . . . ?
Tm1 C14 C15 C19 -127.7(3) . . . . ?
C1 Tm1 C15 C14 -39.1(3) . . . . ?
C5 Tm1 C15 C14 -164.2(4) . . . . ?
C31 Tm1 C15 C14 -131.1(2) . . . . ?
C3 Tm1 C15 C14 30.1(3) . . . . ?
C2 Tm1 C15 C14 -4.3(3) . . . . ?
C16 Tm1 C15 C14 138.4(4) . . . . ?
C17 Tm1 C15 C14 114.1(3) . . . . ?
C4 Tm1 C15 C14 70.6(4) . . . . ?
C18 Tm1 C15 C14 84.5(2) . . . . ?
Tm2 Tm1 C15 C14 -97.3(2) . . . . ?
C1 Tm1 C15 C16 -177.5(2) . . . . ?
C5 Tm1 C15 C16 57.4(5) . . . . ?
C31 Tm1 C15 C16 90.5(2) . . . . ?
C3 Tm1 C15 C16 -108.3(2) . . . . ?
C2 Tm1 C15 C16 -142.7(2) . . . . ?
C17 Tm1 C15 C16 -24.3(2) . . . . ?
C4 Tm1 C15 C16 -67.8(4) . . . . ?
C18 Tm1 C15 C16 -53.9(2) . . . . ?
C14 Tm1 C15 C16 -138.4(4) . . . . ?
Tm2 Tm1 C15 C16 124.3(2) . . . . ?
C1 Tm1 C15 C19 71.3(3) . . . . ?
C5 Tm1 C15 C19 -53.8(6) . . . . ?
C31 Tm1 C15 C19 -20.7(3) . . . . ?
C3 Tm1 C15 C19 140.5(3) . . . . ?
C2 Tm1 C15 C19 106.1(3) . . . . ?
C16 Tm1 C15 C19 -111.2(4) . . . . ?
C17 Tm1 C15 C19 -135.5(4) . . . . ?
C4 Tm1 C15 C19 -179.0(3) . . . . ?
C18 Tm1 C15 C19 -165.1(3) . . . . ?
C14 Tm1 C15 C19 110.4(4) . . . . ?
Tm2 Tm1 C15 C19 13.1(4) . . . . ?
C14 C15 C16 C17 8.5(7) . . . . ?
C19 C15 C16 C17 -173.4(4) . . . . ?
Tm1 C15 C16 C17 60.3(4) . . . . ?
C14 C15 C16 Tm1 -51.9(4) . . . . ?
C19 C15 C16 Tm1 126.2(3) . . . . ?
C1 Tm1 C16 C17 -134.1(2) . . . . ?
C5 Tm1 C16 C17 62.0(3) . . . . ?
C31 Tm1 C16 C17 133.6(2) . . . . ?
C3 Tm1 C16 C17 -33.7(3) . . . . ?
C2 Tm1 C16 C17 -82.1(3) . . . . ?
C4 Tm1 C16 C17 14.3(3) . . . . ?
C18 Tm1 C16 C17 -25.5(2) . . . . ?
C14 Tm1 C16 C17 -114.8(2) . . . . ?
C15 Tm1 C16 C17 -137.9(3) . . . . ?
Tm2 Tm1 C16 C17 141.30(17) . . . . ?
C1 Tm1 C16 C15 3.8(3) . . . . ?
C5 Tm1 C16 C15 -160.1(2) . . . . ?
C31 Tm1 C16 C15 -88.5(2) . . . . ?
C3 Tm1 C16 C15 104.2(2) . . . . ?
C2 Tm1 C16 C15 55.8(3) . . . . ?
C17 Tm1 C16 C15 137.9(3) . . . . ?
C4 Tm1 C16 C15 152.2(2) . . . . ?
C18 Tm1 C16 C15 112.4(3) . . . . ?
C14 Tm1 C16 C15 23.1(2) . . . . ?
Tm2 Tm1 C16 C15 -80.8(2) . . . . ?
C15 C16 C17 C18 -3.2(6) . . . . ?
Tm1 C16 C17 C18 58.3(3) . . . . ?
C15 C16 C17 C23 -179.4(4) . . . . ?
Tm1 C16 C17 C23 -117.8(3) . . . . ?
C15 C16 C17 Tm1 -61.5(4) . . . . ?
C1 Tm1 C17 C18 -38.3(4) . . . . ?
C5 Tm1 C17 C18 87.0(2) . . . . ?
C31 Tm1 C17 C18 175.6(2) . . . . ?
C3 Tm1 C17 C18 21.8(2) . . . . ?
C2 Tm1 C17 C18 -8.0(3) . . . . ?
C16 Tm1 C17 C18 -134.3(3) . . . . ?
C4 Tm1 C17 C18 55.6(2) . . . . ?
C14 Tm1 C17 C18 -82.6(2) . . . . ?
C15 Tm1 C17 C18 -110.4(2) . . . . ?
Tm2 Tm1 C17 C18 146.91(19) . . . . ?
C1 Tm1 C17 C16 96.0(3) . . . . ?
C5 Tm1 C17 C16 -138.6(2) . . . . ?
C31 Tm1 C17 C16 -50.1(2) . . . . ?
C3 Tm1 C17 C16 156.1(2) . . . . ?
C2 Tm1 C17 C16 126.3(2) . . . . ?
C4 Tm1 C17 C16 -170.1(2) . . . . ?
C18 Tm1 C17 C16 134.3(3) . . . . ?
C14 Tm1 C17 C16 51.7(2) . . . . ?
C15 Tm1 C17 C16 23.9(2) . . . . ?
Tm2 Tm1 C17 C16 -78.8(3) . . . . ?
C1 Tm1 C17 C23 -152.5(3) . . . . ?
C5 Tm1 C17 C23 -27.1(3) . . . . ?
C31 Tm1 C17 C23 61.4(3) . . . . ?
C3 Tm1 C17 C23 -92.4(3) . . . . ?
C2 Tm1 C17 C23 -122.2(3) . . . . ?
C16 Tm1 C17 C23 111.5(4) . . . . ?
C4 Tm1 C17 C23 -58.6(3) . . . . ?
C18 Tm1 C17 C23 -114.2(4) . . . . ?
C14 Tm1 C17 C23 163.2(3) . . . . ?
C15 Tm1 C17 C23 135.4(3) . . . . ?
Tm2 Tm1 C17 C23 32.7(4) . . . . ?
C16 C17 C18 Tm1 -56.9(3) . . . . ?
C23 C17 C18 Tm1 119.3(3) . . . . ?
C1 Tm1 C18 C17 159.9(2) . . . . ?
C5 Tm1 C18 C17 -108.1(2) . . . . ?
C31 Tm1 C18 C17 -6.4(3) . . . . ?
C3 Tm1 C18 C17 -159.2(2) . . . . ?
C2 Tm1 C18 C17 173.6(2) . . . . ?
C16 Tm1 C18 C17 26.5(2) . . . . ?
C4 Tm1 C18 C17 -128.3(2) . . . . ?
C14 Tm1 C18 C17 87.0(2) . . . . ?
C15 Tm1 C18 C17 56.3(2) . . . . ?
Tm2 Tm1 C18 C17 -118.3(3) . . . . ?
C14 C15 C19 C21 172.4(3) . . . . ?
C16 C15 C19 C21 -5.9(5) . . . . ?
Tm1 C15 C19 C21 81.8(4) . . . . ?
C14 C15 C19 C22 -67.3(4) . . . . ?
C16 C15 C19 C22 114.3(4) . . . . ?
Tm1 C15 C19 C22 -157.9(3) . . . . ?
C14 C15 C19 C20 50.8(5) . . . . ?
C16 C15 C19 C20 -127.5(4) . . . . ?
Tm1 C15 C19 C20 -39.8(5) . . . . ?
C18 C17 C23 C24' -42.7(8) . . . . ?
C16 C17 C23 C24' 133.8(7) . . . . ?
Tm1 C17 C23 C24' 47.9(7) . . . . ?
C18 C17 C23 C26 115.0(5) . . . . ?
C16 C17 C23 C26 -68.6(5) . . . . ?
Tm1 C17 C23 C26 -154.5(5) . . . . ?
C18 C17 C23 C26' -170.9(6) . . . . ?
C16 C17 C23 C26' 5.6(7) . . . . ?
Tm1 C17 C23 C26' -80.3(7) . . . . ?
C18 C17 C23 C24 -122.6(5) . . . . ?
C16 C17 C23 C24 53.9(5) . . . . ?
Tm1 C17 C23 C24 -32.0(5) . . . . ?
C18 C17 C23 C25 -6.5(6) . . . . ?
C16 C17 C23 C25 170.0(5) . . . . ?
Tm1 C17 C23 C25 84.1(5) . . . . ?
C18 C17 C23 C25' 76.0(6) . . . . ?
C16 C17 C23 C25' -107.5(5) . . . . ?
Tm1 C17 C23 C25' 166.6(5) . . . . ?
C31 Tm2 C27 C28 -85.2(2) . . . . ?
O2 Tm2 C27 C28 95.5(2) . . . . ?
O1 Tm2 C27 C28 21.7(3) . . . . ?
C5 Tm2 C27 C28 -145.2(2) . . . . ?
C1 Tm2 C27 C28 -179.7(2) . . . . ?
C29 Tm2 C27 C28 -23.0(2) . . . . ?
C30 Tm2 C27 C28 -54.0(2) . . . . ?
Tm1 Tm2 C27 C28 -134.6(2) . . . . ?
Tm2 C27 C28 C29 44.8(3) . . . . ?
Tm2 C27 C28 C32 -131.3(3) . . . . ?
C31 Tm2 C28 C27 89.1(2) . . . . ?
O2 Tm2 C28 C27 -87.9(2) . . . . ?
O1 Tm2 C28 C27 -164.3(2) . . . . ?
C5 Tm2 C28 C27 79.7(4) . . . . ?
C1 Tm2 C28 C27 0.3(2) . . . . ?
C29 Tm2 C28 C27 140.9(3) . . . . ?
C30 Tm2 C28 C27 114.3(2) . . . . ?
Tm1 Tm2 C28 C27 50.5(2) . . . . ?
C31 Tm2 C28 C29 -51.8(2) . . . . ?
O2 Tm2 C28 C29 131.2(2) . . . . ?
O1 Tm2 C28 C29 54.8(2) . . . . ?
C5 Tm2 C28 C29 -61.2(4) . . . . ?
C1 Tm2 C28 C29 -140.6(2) . . . . ?
C27 Tm2 C28 C29 -140.9(3) . . . . ?
C30 Tm2 C28 C29 -26.6(2) . . . . ?
Tm1 Tm2 C28 C29 -90.4(2) . . . . ?
C31 Tm2 C28 C32 -158.0(4) . . . . ?
O2 Tm2 C28 C32 25.0(3) . . . . ?
O1 Tm2 C28 C32 -51.5(3) . . . . ?
C5 Tm2 C28 C32 -167.4(3) . . . . ?
C1 Tm2 C28 C32 113.1(3) . . . . ?
C29 Tm2 C28 C32 -106.2(4) . . . . ?
C27 Tm2 C28 C32 112.9(4) . . . . ?
C30 Tm2 C28 C32 -132.9(4) . . . . ?
Tm1 Tm2 C28 C32 163.4(3) . . . . ?
C27 C28 C29 C30 20.8(6) . . . . ?
C32 C28 C29 C30 -163.0(4) . . . . ?
Tm2 C28 C29 C30 66.3(4) . . . . ?
C27 C28 C29 Tm2 -45.4(3) . . . . ?
C32 C28 C29 Tm2 130.7(3) . . . . ?
C31 Tm2 C29 C28 118.4(2) . . . . ?
O2 Tm2 C29 C28 -56.7(2) . . . . ?
O1 Tm2 C29 C28 -128.7(2) . . . . ?
C5 Tm2 C29 C28 153.1(2) . . . . ?
C1 Tm2 C29 C28 49.8(3) . . . . ?
C27 Tm2 C29 C28 22.0(2) . . . . ?
C30 Tm2 C29 C28 134.6(3) . . . . ?
Tm1 Tm2 C29 C28 102.0(2) . . . . ?
C31 Tm2 C29 C30 -16.2(2) . . . . ?
O2 Tm2 C29 C30 168.69(18) . . . . ?
O1 Tm2 C29 C30 96.7(2) . . . . ?
C5 Tm2 C29 C30 18.5(3) . . . . ?
C1 Tm2 C29 C30 -84.8(2) . . . . ?
C27 Tm2 C29 C30 -112.7(2) . . . . ?
C28 Tm2 C29 C30 -134.6(3) . . . . ?
Tm1 Tm2 C29 C30 -32.6(2) . . . . ?
C28 C29 C30 C31 -36.4(6) . . . . ?
Tm2 C29 C30 C31 30.4(4) . . . . ?
C28 C29 C30 C36 144.3(4) . . . . ?
Tm2 C29 C30 C36 -148.9(3) . . . . ?
C28 C29 C30 Tm2 -66.7(4) . . . . ?
O2 Tm2 C30 C31 -171.0(2) . . . . ?
O1 Tm2 C30 C31 125.1(2) . . . . ?
C5 Tm2 C30 C31 41.9(2) . . . . ?
C1 Tm2 C30 C31 -36.5(3) . . . . ?
C29 Tm2 C30 C31 -151.6(3) . . . . ?
C27 Tm2 C30 C31 -97.3(2) . . . . ?
C28 Tm2 C30 C31 -125.7(3) . . . . ?
Tm1 Tm2 C30 C31 -2.5(2) . . . . ?
C31 Tm2 C30 C29 151.6(3) . . . . ?
O2 Tm2 C30 C29 -19.4(3) . . . . ?
O1 Tm2 C30 C29 -83.3(2) . . . . ?
C5 Tm2 C30 C29 -166.5(2) . . . . ?
C1 Tm2 C30 C29 115.1(2) . . . . ?
C27 Tm2 C30 C29 54.2(2) . . . . ?
C28 Tm2 C30 C29 25.9(2) . . . . ?
Tm1 Tm2 C30 C29 149.1(2) . . . . ?
C31 Tm2 C30 C36 -108.5(6) . . . . ?
O2 Tm2 C30 C36 80.5(6) . . . . ?
O1 Tm2 C30 C36 16.7(5) . . . . ?
C5 Tm2 C30 C36 -66.6(5) . . . . ?
C1 Tm2 C30 C36 -144.9(5) . . . . ?
C29 Tm2 C30 C36 100.0(6) . . . . ?
C27 Tm2 C30 C36 154.2(5) . . . . ?
C28 Tm2 C30 C36 125.8(5) . . . . ?
Tm1 Tm2 C30 C36 -110.9(5) . . . . ?
C29 C30 C31 Tm2 -32.1(4) . . . . ?
C36 C30 C31 Tm2 147.1(3) . . . . ?
C29 C30 C31 Tm1 -18.0(16) . . . . ?
C36 C30 C31 Tm1 161.3(11) . . . . ?
Tm2 C30 C31 Tm1 14.2(12) . . . . ?
O1 Tm2 C31 C30 -59.8(2) . . . . ?
C5 Tm2 C31 C30 -138.6(2) . . . . ?
C1 Tm2 C31 C30 148.1(2) . . . . ?
C29 Tm2 C31 C30 17.0(2) . . . . ?
C27 Tm2 C31 C30 75.5(2) . . . . ?
C28 Tm2 C31 C30 44.9(2) . . . . ?
Tm1 Tm2 C31 C30 176.8(3) . . . . ?
O1 Tm2 C31 Tm1 123.40(9) . . . . ?
C5 Tm2 C31 Tm1 44.57(10) . . . . ?
C1 Tm2 C31 Tm1 -28.77(11) . . . . ?
C29 Tm2 C31 Tm1 -159.86(16) . . . . ?
C27 Tm2 C31 Tm1 -101.34(11) . . . . ?
C30 Tm2 C31 Tm1 -176.8(3) . . . . ?
C28 Tm2 C31 Tm1 -131.92(12) . . . . ?
C1 Tm1 C31 C30 16.1(13) . . . . ?
C5 Tm1 C31 C30 -60.3(13) . . . . ?
C3 Tm1 C31 C30 -33.5(14) . . . . ?
C2 Tm1 C31 C30 5.3(14) . . . . ?
C16 Tm1 C31 C30 158.6(13) . . . . ?
C17 Tm1 C31 C30 -178.1(13) . . . . ?
C4 Tm1 C31 C30 -59.4(13) . . . . ?
C18 Tm1 C31 C30 -174.8(12) . . . . ?
C14 Tm1 C31 C30 105.7(13) . . . . ?
C15 Tm1 C31 C30 128.1(13) . . . . ?
Tm2 Tm1 C31 C30 -14.3(13) . . . . ?
C1 Tm1 C31 Tm2 30.43(12) . . . . ?
C5 Tm1 C31 Tm2 -45.94(10) . . . . ?
C3 Tm1 C31 Tm2 -19.2(2) . . . . ?
C2 Tm1 C31 Tm2 19.61(16) . . . . ?
C16 Tm1 C31 Tm2 172.97(12) . . . . ?
C17 Tm1 C31 Tm2 -163.76(9) . . . . ?
C4 Tm1 C31 Tm2 -45.10(13) . . . . ?
C18 Tm1 C31 Tm2 -160.41(13) . . . . ?
C14 Tm1 C31 Tm2 120.06(11) . . . . ?
C15 Tm1 C31 Tm2 142.46(11) . . . . ?
C27 C28 C32 C33 1.4(5) . . . . ?
C29 C28 C32 C33 -174.9(4) . . . . ?
Tm2 C28 C32 C33 -89.9(4) . . . . ?
C27 C28 C32 C35 -116.1(4) . . . . ?
C29 C28 C32 C35 67.6(4) . . . . ?
Tm2 C28 C32 C35 152.7(3) . . . . ?
C27 C28 C32 C34 122.4(4) . . . . ?
C29 C28 C32 C34 -53.9(5) . . . . ?
Tm2 C28 C32 C34 31.2(5) . . . . ?
C31 C30 C36 C39 -5.7(5) . . . . ?
C29 C30 C36 C39 173.6(3) . . . . ?
Tm2 C30 C36 C39 85.7(6) . . . . ?
C31 C30 C36 C38 113.8(4) . . . . ?
C29 C30 C36 C38 -66.9(4) . . . . ?
Tm2 C30 C36 C38 -154.7(4) . . . . ?
C31 C30 C36 C37 -126.7(4) . . . . ?
C29 C30 C36 C37 52.5(5) . . . . ?
Tm2 C30 C36 C37 -35.3(7) . . . . ?
C31 Tm2 O1 C40 -31.4(3) . . . . ?
O2 Tm2 O1 C40 151.5(3) . . . . ?
C5 Tm2 O1 C40 45.1(3) . . . . ?
C1 Tm2 O1 C40 92.2(3) . . . . ?
C29 Tm2 O1 C40 -90.0(3) . . . . ?
C27 Tm2 O1 C40 -126.5(3) . . . . ?
C30 Tm2 O1 C40 -57.8(3) . . . . ?
C28 Tm2 O1 C40 -115.3(3) . . . . ?
Tm1 Tm2 O1 C40 23.1(3) . . . . ?
C31 Tm2 O1 C43 128.2(3) . . . . ?
O2 Tm2 O1 C43 -48.9(3) . . . . ?
C5 Tm2 O1 C43 -155.3(3) . . . . ?
C1 Tm2 O1 C43 -108.3(3) . . . . ?
C29 Tm2 O1 C43 69.5(3) . . . . ?
C27 Tm2 O1 C43 33.0(4) . . . . ?
C30 Tm2 O1 C43 101.8(3) . . . . ?
C28 Tm2 O1 C43 44.2(3) . . . . ?
Tm1 Tm2 O1 C43 -177.4(3) . . . . ?
C43 O1 C40 C41 -9.8(4) . . . . ?
Tm2 O1 C40 C41 153.2(3) . . . . ?
O1 C40 C41 C42 -15.5(4) . . . . ?
C40 C41 C42 C43 33.9(4) . . . . ?
C40 O1 C43 C42 31.7(4) . . . . ?
Tm2 O1 C43 C42 -130.0(3) . . . . ?
C41 C42 C43 O1 -40.4(4) . . . . ?
O1 Tm2 O2 C47 160.1(7) . . . . ?
C5 Tm2 O2 C47 -121.3(7) . . . . ?
C1 Tm2 O2 C47 -48.8(7) . . . . ?
C29 Tm2 O2 C47 80.2(7) . . . . ?
C27 Tm2 O2 C47 23.9(7) . . . . ?
C30 Tm2 O2 C47 91.8(7) . . . . ?
C28 Tm2 O2 C47 54.0(7) . . . . ?
Tm1 Tm2 O2 C47 -73.5(7) . . . . ?
O1 Tm2 O2 C44 -63.3(5) . . . . ?
C5 Tm2 O2 C44 15.4(5) . . . . ?
C1 Tm2 O2 C44 87.9(5) . . . . ?
C29 Tm2 O2 C44 -143.1(5) . . . . ?
C27 Tm2 O2 C44 160.5(5) . . . . ?
C30 Tm2 O2 C44 -131.6(5) . . . . ?
C28 Tm2 O2 C44 -169.3(5) . . . . ?
Tm1 Tm2 O2 C44 63.2(5) . . . . ?
O1 Tm2 O2 C47' 160.6(12) . . . . ?
C5 Tm2 O2 C47' -120.7(12) . . . . ?
C1 Tm2 O2 C47' -48.2(12) . . . . ?
C29 Tm2 O2 C47' 80.8(12) . . . . ?
C27 Tm2 O2 C47' 24.4(12) . . . . ?
C30 Tm2 O2 C47' 92.4(12) . . . . ?
C28 Tm2 O2 C47' 54.6(12) . . . . ?
Tm1 Tm2 O2 C47' -72.9(12) . . . . ?
O1 Tm2 O2 C44' -78.1(12) . . . . ?
C5 Tm2 O2 C44' 0.5(12) . . . . ?
C1 Tm2 O2 C44' 73.0(12) . . . . ?
C29 Tm2 O2 C44' -158.0(12) . . . . ?
C27 Tm2 O2 C44' 145.7(12) . . . . ?
C30 Tm2 O2 C44' -146.4(12) . . . . ?
C28 Tm2 O2 C44' 175.9(12) . . . . ?
Tm1 Tm2 O2 C44' 48.3(12) . . . . ?
C47 O2 C44 C45 25.8(14) . . . . ?
Tm2 O2 C44 C45 -117.8(8) . . . . ?
O2 C44 C45 C46 -16.8(13) . . . . ?
C44 C45 C46 C47 2.3(13) . . . . ?
C44 O2 C47 C46 -24.8(14) . . . . ?
Tm2 O2 C47 C46 113.1(9) . . . . ?
C45 C46 C47 O2 13.2(13) . . . . ?
C47' O2 C44' C45' -16(3) . . . . ?
Tm2 O2 C44' C45' -143.8(19) . . . . ?
O2 C44' C45' C46' 1(3) . . . . ?
C44' C45' C46' C47' 14(3) . . . . ?
C44' O2 C47' C46' 23(3) . . . . ?
Tm2 O2 C47' C46' 146.6(17) . . . . ?
C45' C46' C47' O2 -24(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        30.03
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.839
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.118

####################################################################### 
# 
# 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_mr60_neu
_database_code_depnum_ccdc_archive 'CCDC 1855363'
_audit_update_record             
;
2018-07-12 deposited with the CCDC.
2018-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H82 Dy2 O2'
_chemical_formula_weight         1004.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

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

_cell_length_a                   10.08630(14)
_cell_length_b                   20.1130(2)
_cell_length_c                   22.8082(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4627.00(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    34979
_cell_measurement_theta_min      3.8600
_cell_measurement_theta_max      76.0340

_exptl_crystal_description       irregular
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2048
_exptl_absorpt_coefficient_mu    17.315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.36834
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Atlas, Nova'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 10.3543
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            96707
_diffrn_reflns_av_R_equivalents  0.0797
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.88
_diffrn_reflns_theta_max         76.24
_reflns_number_total             9678
_reflns_number_gt                9141
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97

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

 The t-butyl group at C23 is disordered over two positions. The THF at O2
 is also disordered over two positions; the O2 site is common to both.
 Appropriate restraints were employed to improve refinement stability,
 but the dimensions of the minor components are not entirely satisfactory.
 Dimensions of disordered groups should always be interpreted with
 caution.

 CH and CH2 hydrogen atoms of the pentadienyl ligands were refined freely,
 but with C-H distance restraints (SADI) for chemically equivalent
 hydrogens.

 The compound crystallizes by accident in a chiral (Sohncke) space group;
 it is not enantiomerically pure. The structure was refined as an
 inversion twin with components 0.431, 0.569(3).   
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0344P)²+0.4118P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.431(3)
_chemical_absolute_configuration .
_refine_ls_number_reflns         9678
_refine_ls_number_parameters     557
_refine_ls_number_restraints     92
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0254
_refine_ls_wR_factor_ref         0.0611
_refine_ls_wR_factor_gt          0.0596
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.269983(18) 0.469158(10) 0.453224(7) 0.01640(5) Uani 1 1 d . . .
Dy2 Dy 0.391627(17) 0.532821(10) 0.336993(7) 0.01609(5) Uani 1 1 d . B .
C1 C 0.4554(4) 0.43072(17) 0.39606(16) 0.0188(7) Uani 1 1 d D . .
H1 H 0.546(3) 0.432(2) 0.403(2) 0.026(12) Uiso 1 1 d D . .
C2 C 0.3949(4) 0.36885(16) 0.40190(15) 0.0185(6) Uani 1 1 d . . .
C3 C 0.2544(4) 0.35991(16) 0.39461(16) 0.0185(7) Uani 1 1 d D . .
H3 H 0.220(4) 0.3221(16) 0.4027(18) 0.015(10) Uiso 1 1 d D . .
C4 C 0.1614(4) 0.40102(18) 0.36290(15) 0.0188(6) Uani 1 1 d . . .
C5 C 0.1866(3) 0.46830(19) 0.35360(13) 0.0183(6) Uani 1 1 d D . .
H5 H 0.118(3) 0.4908(16) 0.3350(15) 0.006(8) Uiso 1 1 d D . .
C6 C 0.4693(4) 0.30439(17) 0.42091(16) 0.0220(7) Uani 1 1 d . . .
C7 C 0.6177(4) 0.31520(19) 0.4290(2) 0.0341(9) Uani 1 1 d . . .
H7A H 0.6328 0.3451 0.4623 0.051 Uiso 1 1 calc R . .
H7B H 0.6549 0.3350 0.3934 0.051 Uiso 1 1 calc R . .
H7C H 0.6610 0.2724 0.4366 0.051 Uiso 1 1 calc R . .
C8 C 0.4151(5) 0.2772(2) 0.47865(18) 0.0337(10) Uani 1 1 d . . .
H8A H 0.4287 0.3100 0.5098 0.051 Uiso 1 1 calc R . .
H8B H 0.4617 0.2359 0.4887 0.051 Uiso 1 1 calc R . .
H8C H 0.3201 0.2681 0.4745 0.051 Uiso 1 1 calc R . .
C9 C 0.4503(4) 0.25046(19) 0.37361(18) 0.0291(8) Uani 1 1 d . . .
H9A H 0.4996 0.2104 0.3848 0.044 Uiso 1 1 calc R . .
H9B H 0.4833 0.2670 0.3359 0.044 Uiso 1 1 calc R . .
H9C H 0.3559 0.2397 0.3701 0.044 Uiso 1 1 calc R . .
C10 C 0.0386(4) 0.36456(17) 0.33903(17) 0.0217(7) Uani 1 1 d . . .
C11 C -0.0737(4) 0.4125(2) 0.3225(2) 0.0332(9) Uani 1 1 d . . .
H11A H -0.1508 0.3870 0.3092 0.050 Uiso 1 1 calc R . .
H11B H -0.0438 0.4420 0.2910 0.050 Uiso 1 1 calc R . .
H11C H -0.0981 0.4391 0.3569 0.050 Uiso 1 1 calc R . .
C12 C 0.0809(4) 0.3279(2) 0.28294(18) 0.0315(9) Uani 1 1 d . . .
H12A H 0.1136 0.3601 0.2542 0.047 Uiso 1 1 calc R . .
H12B H 0.0046 0.3040 0.2666 0.047 Uiso 1 1 calc R . .
H12C H 0.1514 0.2961 0.2923 0.047 Uiso 1 1 calc R . .
C13 C -0.0196(4) 0.31259(19) 0.38144(18) 0.0277(8) Uani 1 1 d . . .
H13A H 0.0440 0.2762 0.3867 0.042 Uiso 1 1 calc R . .
H13B H -0.1024 0.2949 0.3652 0.042 Uiso 1 1 calc R . .
H13C H -0.0374 0.3335 0.4194 0.042 Uiso 1 1 calc R . .
C14 C 0.4104(4) 0.44641(18) 0.55509(17) 0.0233(7) Uani 1 1 d D . .
H14A H 0.500(2) 0.450(2) 0.559(2) 0.026(12) Uiso 1 1 d D . .
H14B H 0.372(4) 0.4062(13) 0.5500(18) 0.014(9) Uiso 1 1 d D . .
C15 C 0.3387(4) 0.50298(18) 0.56822(15) 0.0186(7) Uani 1 1 d . . .
C16 C 0.1978(4) 0.51046(17) 0.56009(15) 0.0193(7) Uani 1 1 d D . .
H16 H 0.161(4) 0.5474(16) 0.5703(18) 0.014(10) Uiso 1 1 d D . .
C17 C 0.0980(3) 0.46287(18) 0.54465(14) 0.0204(6) Uani 1 1 d . A .
C18 C 0.1197(4) 0.39628(17) 0.53206(16) 0.0222(7) Uani 1 1 d D . .
H18A H 0.195(3) 0.374(2) 0.542(2) 0.029(12) Uiso 1 1 d D . .
H18B H 0.054(4) 0.370(2) 0.518(2) 0.030(12) Uiso 1 1 d D . .
C19 C 0.4182(4) 0.56375(18) 0.59010(16) 0.0232(7) Uani 1 1 d . . .
C20 C 0.5361(4) 0.57993(19) 0.55020(18) 0.0273(8) Uani 1 1 d . . .
H20A H 0.5903 0.6147 0.5684 0.041 Uiso 1 1 calc R . .
H20B H 0.5035 0.5955 0.5121 0.041 Uiso 1 1 calc R . .
H20C H 0.5900 0.5399 0.5446 0.041 Uiso 1 1 calc R . .
C21 C 0.3388(4) 0.62742(19) 0.59712(19) 0.0284(8) Uani 1 1 d . . .
H21A H 0.2998 0.6398 0.5593 0.043 Uiso 1 1 calc R . .
H21B H 0.3973 0.6631 0.6107 0.043 Uiso 1 1 calc R . .
H21C H 0.2680 0.6204 0.6259 0.043 Uiso 1 1 calc R . .
C22 C 0.4731(4) 0.5451(2) 0.65129(16) 0.0310(9) Uani 1 1 d . . .
H22A H 0.5252 0.5823 0.6668 0.047 Uiso 1 1 calc R . .
H22B H 0.5296 0.5057 0.6479 0.047 Uiso 1 1 calc R . .
H22C H 0.3991 0.5357 0.6779 0.047 Uiso 1 1 calc R . .
C23 C -0.0460(4) 0.49009(18) 0.53875(17) 0.0238(8) Uani 1 1 d D . .
C24 C -0.0519(6) 0.5493(3) 0.4959(3) 0.0361(14) Uani 0.793(8) 1 d PD A 1
H24A H -0.1434 0.5652 0.4928 0.054 Uiso 0.793(8) 1 calc PR A 1
H24B H -0.0207 0.5350 0.4572 0.054 Uiso 0.793(8) 1 calc PR A 1
H24C H 0.0049 0.5852 0.5104 0.054 Uiso 0.793(8) 1 calc PR A 1
C25 C -0.1449(5) 0.4386(3) 0.5158(3) 0.0391(15) Uani 0.793(8) 1 d PD A 1
H25A H -0.2341 0.4580 0.5152 0.059 Uiso 0.793(8) 1 calc PR A 1
H25B H -0.1442 0.3995 0.5414 0.059 Uiso 0.793(8) 1 calc PR A 1
H25C H -0.1198 0.4253 0.4759 0.059 Uiso 0.793(8) 1 calc PR A 1
C26 C -0.0918(6) 0.5129(3) 0.5984(2) 0.0428(17) Uani 0.793(8) 1 d PD A 1
H26A H -0.0859 0.4759 0.6262 0.064 Uiso 0.793(8) 1 calc PR A 1
H26B H -0.1839 0.5282 0.5959 0.064 Uiso 0.793(8) 1 calc PR A 1
H26C H -0.0353 0.5495 0.6119 0.064 Uiso 0.793(8) 1 calc PR A 1
C24' C -0.113(2) 0.4650(12) 0.4860(7) 0.040(5) Uiso 0.207(8) 1 d PD A 2
H24D H -0.0845 0.4909 0.4519 0.059 Uiso 0.207(8) 1 calc PR A 2
H24E H -0.2090 0.4690 0.4908 0.059 Uiso 0.207(8) 1 calc PR A 2
H24F H -0.0895 0.4181 0.4801 0.059 Uiso 0.207(8) 1 calc PR A 2
C25' C -0.1149(18) 0.4630(10) 0.5957(6) 0.031(4) Uiso 0.207(8) 1 d PD A 2
H25D H -0.1156 0.4143 0.5948 0.047 Uiso 0.207(8) 1 calc PR A 2
H25E H -0.2062 0.4796 0.5975 0.047 Uiso 0.207(8) 1 calc PR A 2
H25F H -0.0658 0.4783 0.6302 0.047 Uiso 0.207(8) 1 calc PR A 2
C26' C -0.054(3) 0.5653(7) 0.5468(11) 0.044(6) Uiso 0.207(8) 1 d PD A 2
H26D H -0.1436 0.5806 0.5378 0.065 Uiso 0.207(8) 1 calc PR A 2
H26E H 0.0096 0.5869 0.5203 0.065 Uiso 0.207(8) 1 calc PR A 2
H26F H -0.0319 0.5767 0.5874 0.065 Uiso 0.207(8) 1 calc PR A 2
C27 C 0.6118(4) 0.56139(17) 0.39173(16) 0.0217(7) Uani 1 1 d D . .
H27A H 0.692(2) 0.5415(18) 0.3913(16) 0.010(9) Uiso 1 1 d D . .
H27B H 0.547(3) 0.545(2) 0.4165(16) 0.020(11) Uiso 1 1 d D . .
C28 C 0.5890(4) 0.62022(17) 0.36239(16) 0.0202(7) Uani 1 1 d . . .
C29 C 0.4632(4) 0.65201(17) 0.36015(17) 0.0214(7) Uani 1 1 d D . .
H29 H 0.466(5) 0.6878(18) 0.3396(19) 0.027(12) Uiso 1 1 d D . .
C30 C 0.3474(4) 0.64602(16) 0.39876(16) 0.0190(7) Uani 1 1 d . . .
C31 C 0.3078(3) 0.58627(17) 0.42437(15) 0.0179(7) Uani 1 1 d D . .
H31 H 0.234(4) 0.587(3) 0.4486(19) 0.034(13) Uiso 1 1 d D . .
C32 C 0.7009(4) 0.65207(18) 0.32553(17) 0.0245(8) Uani 1 1 d . . .
C33 C 0.8288(4) 0.6108(2) 0.3260(2) 0.0373(10) Uani 1 1 d . . .
H33A H 0.8597 0.6055 0.3664 0.056 Uiso 1 1 calc R . .
H33B H 0.8969 0.6337 0.3029 0.056 Uiso 1 1 calc R . .
H33C H 0.8114 0.5670 0.3089 0.056 Uiso 1 1 calc R . .
C34 C 0.6579(4) 0.6599(2) 0.26119(19) 0.0340(9) Uani 1 1 d . . .
H34A H 0.7305 0.6797 0.2386 0.051 Uiso 1 1 calc R . .
H34B H 0.5799 0.6888 0.2591 0.051 Uiso 1 1 calc R . .
H34C H 0.6360 0.6162 0.2449 0.051 Uiso 1 1 calc R . .
C35 C 0.7336(5) 0.71975(19) 0.3519(2) 0.0354(9) Uani 1 1 d . . .
H35A H 0.7669 0.7138 0.3920 0.053 Uiso 1 1 calc R . .
H35B H 0.6535 0.7473 0.3528 0.053 Uiso 1 1 calc R . .
H35C H 0.8016 0.7417 0.3281 0.053 Uiso 1 1 calc R . .
C36 C 0.2703(4) 0.71254(17) 0.40832(16) 0.0231(7) Uani 1 1 d . . .
C37 C 0.2302(5) 0.74525(19) 0.35002(18) 0.0327(9) Uani 1 1 d . . .
H37A H 0.1876 0.7881 0.3579 0.049 Uiso 1 1 calc R . .
H37B H 0.1681 0.7162 0.3291 0.049 Uiso 1 1 calc R . .
H37C H 0.3094 0.7523 0.3259 0.049 Uiso 1 1 calc R . .
C38 C 0.3618(5) 0.76000(19) 0.4422(2) 0.0358(10) Uani 1 1 d . . .
H38A H 0.3862 0.7398 0.4798 0.054 Uiso 1 1 calc R . .
H38B H 0.3156 0.8021 0.4493 0.054 Uiso 1 1 calc R . .
H38C H 0.4421 0.7684 0.4191 0.054 Uiso 1 1 calc R . .
C39 C 0.1431(4) 0.7039(2) 0.44394(19) 0.0318(9) Uani 1 1 d . . .
H39A H 0.0864 0.6707 0.4250 0.048 Uiso 1 1 calc R . .
H39B H 0.0960 0.7464 0.4460 0.048 Uiso 1 1 calc R . .
H39C H 0.1654 0.6890 0.4837 0.048 Uiso 1 1 calc R . .
O1 O 0.2714(3) 0.57278(13) 0.25080(11) 0.0242(5) Uani 1 1 d . . .
C40 C 0.1340(4) 0.59482(19) 0.25546(17) 0.0250(7) Uani 1 1 d . . .
H40A H 0.1174 0.6145 0.2946 0.030 Uiso 1 1 calc R . .
H40B H 0.0729 0.5568 0.2499 0.030 Uiso 1 1 calc R . .
C41 C 0.1124(4) 0.6464(2) 0.20790(19) 0.0330(9) Uani 1 1 d . . .
H41A H 0.0642 0.6855 0.2233 0.040 Uiso 1 1 calc R . .
H41B H 0.0620 0.6274 0.1746 0.040 Uiso 1 1 calc R . .
C42 C 0.2525(4) 0.6649(2) 0.18948(18) 0.0303(8) Uani 1 1 d . . .
H42A H 0.2552 0.6803 0.1483 0.036 Uiso 1 1 calc R . .
H42B H 0.2897 0.7000 0.2151 0.036 Uiso 1 1 calc R . .
C43 C 0.3253(4) 0.6005(2) 0.19691(17) 0.0273(8) Uani 1 1 d . . .
H43A H 0.3087 0.5704 0.1633 0.033 Uiso 1 1 calc R . .
H43B H 0.4219 0.6081 0.2005 0.033 Uiso 1 1 calc R . .
O2 O 0.4916(2) 0.47716(13) 0.25307(11) 0.0236(5) Uani 1 1 d D . .
C44 C 0.4020(5) 0.4309(3) 0.2245(4) 0.0300(16) Uani 0.786(19) 1 d PDU B 1
H44C H 0.3838 0.4450 0.1837 0.036 Uiso 0.786(19) 1 calc PR B 1
H44D H 0.3170 0.4280 0.2460 0.036 Uiso 0.786(19) 1 calc PR B 1
C45 C 0.4757(11) 0.3636(4) 0.2257(5) 0.064(3) Uani 0.786(19) 1 d PDU B 1
H45C H 0.4236 0.3305 0.2481 0.077 Uiso 0.786(19) 1 calc PR B 1
H45D H 0.4876 0.3468 0.1852 0.077 Uiso 0.786(19) 1 calc PR B 1
C46 C 0.6048(7) 0.3737(3) 0.2534(4) 0.045(2) Uani 0.786(19) 1 d PDU B 1
H46C H 0.6758 0.3518 0.2304 0.054 Uiso 0.786(19) 1 calc PR B 1
H46D H 0.6052 0.3554 0.2937 0.054 Uiso 0.786(19) 1 calc PR B 1
C47 C 0.6243(8) 0.4489(5) 0.2543(7) 0.030(3) Uani 0.786(19) 1 d PDU B 1
H47A H 0.6718 0.4627 0.2903 0.036 Uiso 0.786(19) 1 calc PR B 1
H47B H 0.6759 0.4636 0.2198 0.036 Uiso 0.786(19) 1 calc PR B 1
C44' C 0.3993(18) 0.4230(10) 0.2399(14) 0.032(7) Uiso 0.214(19) 1 d PDU B 2
H44A H 0.3288 0.4384 0.2129 0.039 Uiso 0.214(19) 1 calc PR B 2
H44B H 0.3574 0.4064 0.2763 0.039 Uiso 0.214(19) 1 calc PR B 2
C45' C 0.4823(17) 0.3681(9) 0.2110(10) 0.012(4) Uiso 0.214(19) 1 d PDU B 2
H45A H 0.4595 0.3240 0.2275 0.015 Uiso 0.214(19) 1 calc PR B 2
H45B H 0.4671 0.3672 0.1682 0.015 Uiso 0.214(19) 1 calc PR B 2
C46' C 0.6180(18) 0.3850(11) 0.2239(13) 0.034(5) Uiso 0.214(19) 1 d PDU B 2
H46A H 0.6671 0.3926 0.1870 0.041 Uiso 0.214(19) 1 calc PR B 2
H46B H 0.6610 0.3478 0.2451 0.041 Uiso 0.214(19) 1 calc PR B 2
C47' C 0.622(2) 0.4477(16) 0.262(3) 0.025(8) Uiso 0.214(19) 1 d PDU B 2
H47C H 0.6369 0.4366 0.3034 0.030 Uiso 0.214(19) 1 calc PR B 2
H47D H 0.6928 0.4782 0.2483 0.030 Uiso 0.214(19) 1 calc PR B 2


_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
Dy1 C1 2.408(4) . ?
Dy1 C5 2.423(3) . ?
Dy1 C31 2.475(3) . ?
Dy1 C3 2.577(3) . ?
Dy1 C2 2.651(3) . ?
Dy1 C16 2.676(3) . ?
Dy1 C4 2.706(4) . ?
Dy1 C17 2.715(3) . ?
Dy1 C14 2.759(4) . ?
Dy1 C18 2.771(4) . ?
Dy1 C15 2.797(4) . ?
Dy1 Dy2 3.1895(2) . ?
Dy2 C31 2.417(3) . ?
Dy2 O2 2.436(2) . ?
Dy2 O1 2.446(3) . ?
Dy2 C5 2.470(3) . ?
Dy2 C1 2.539(3) . ?
Dy2 C29 2.559(4) . ?
Dy2 C27 2.612(4) . ?
Dy2 C30 2.714(3) . ?
Dy2 C28 2.719(4) . ?
C1 C2 1.393(5) . ?
C2 C3 1.438(5) . ?
C2 C6 1.560(5) . ?
C3 C4 1.444(5) . ?
C4 C5 1.393(5) . ?
C4 C10 1.539(5) . ?
C6 C7 1.524(6) . ?
C6 C8 1.528(5) . ?
C6 C9 1.542(5) . ?
C10 C11 1.533(5) . ?
C10 C12 1.537(5) . ?
C10 C13 1.540(5) . ?
C14 C15 1.381(5) . ?
C15 C16 1.441(5) . ?
C15 C19 1.545(5) . ?
C16 C17 1.433(5) . ?
C17 C18 1.387(5) . ?
C17 C23 1.558(5) . ?
C19 C21 1.519(5) . ?
C19 C20 1.533(5) . ?
C19 C22 1.547(5) . ?
C23 C24' 1.469(13) . ?
C23 C26 1.509(6) . ?
C23 C26' 1.526(13) . ?
C23 C25 1.530(6) . ?
C23 C24 1.542(6) . ?
C23 C25' 1.570(12) . ?
C27 C28 1.379(5) . ?
C28 C29 1.422(5) . ?
C28 C32 1.546(5) . ?
C29 C30 1.467(5) . ?
C30 C31 1.395(5) . ?
C30 C36 1.563(5) . ?
C32 C35 1.525(5) . ?
C32 C33 1.534(5) . ?
C32 C34 1.538(6) . ?
C36 C39 1.528(6) . ?
C36 C38 1.536(5) . ?
C36 C37 1.538(5) . ?
O1 C43 1.455(4) . ?
O1 C40 1.459(4) . ?
C40 C41 1.516(5) . ?
C41 C42 1.521(6) . ?
C42 C43 1.500(6) . ?
O2 C44 1.451(5) . ?
O2 C47 1.454(6) . ?
O2 C47' 1.456(15) . ?
O2 C44' 1.464(14) . ?
C44 C45 1.545(9) . ?
C45 C46 1.462(10) . ?
C46 C47 1.527(10) . ?
C44' C45' 1.534(15) . ?
C45' C46' 1.440(16) . ?
C46' C47' 1.527(16) . ?

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
C1 Dy1 C5 76.08(11) . . ?
C1 Dy1 C31 92.40(12) . . ?
C5 Dy1 C31 79.10(12) . . ?
C1 Dy1 C3 59.52(12) . . ?
C5 Dy1 C3 59.08(12) . . ?
C31 Dy1 C3 133.07(11) . . ?
C1 Dy1 C2 31.49(11) . . ?
C5 Dy1 C2 75.25(11) . . ?
C31 Dy1 C2 122.25(11) . . ?
C3 Dy1 C2 31.90(11) . . ?
C1 Dy1 C16 143.54(12) . . ?
C5 Dy1 C16 139.64(11) . . ?
C31 Dy1 C16 89.35(11) . . ?
C3 Dy1 C16 136.11(11) . . ?
C2 Dy1 C16 140.15(10) . . ?
C1 Dy1 C4 74.90(11) . . ?
C5 Dy1 C4 30.90(11) . . ?
C31 Dy1 C4 109.99(11) . . ?
C3 Dy1 C4 31.61(11) . . ?
C2 Dy1 C4 58.04(11) . . ?
C16 Dy1 C4 137.79(11) . . ?
C1 Dy1 C17 153.80(11) . . ?
C5 Dy1 C17 119.88(10) . . ?
C31 Dy1 C17 110.30(11) . . ?
C3 Dy1 C17 108.64(11) . . ?
C2 Dy1 C17 127.39(11) . . ?
C16 Dy1 C17 30.82(10) . . ?
C4 Dy1 C17 107.61(11) . . ?
C1 Dy1 C14 90.23(12) . . ?
C5 Dy1 C14 165.16(11) . . ?
C31 Dy1 C14 107.61(11) . . ?
C3 Dy1 C14 109.08(11) . . ?
C2 Dy1 C14 90.11(11) . . ?
C16 Dy1 C14 54.83(11) . . ?
C4 Dy1 C14 139.90(11) . . ?
C17 Dy1 C14 70.94(11) . . ?
C1 Dy1 C18 127.34(11) . . ?
C5 Dy1 C18 114.51(11) . . ?
C31 Dy1 C18 139.47(11) . . ?
C3 Dy1 C18 81.50(11) . . ?
C2 Dy1 C18 98.28(10) . . ?
C16 Dy1 C18 54.86(10) . . ?
C4 Dy1 C18 90.27(11) . . ?
C17 Dy1 C18 29.27(10) . . ?
C14 Dy1 C18 69.31(12) . . ?
C1 Dy1 C15 113.18(12) . . ?
C5 Dy1 C15 165.28(11) . . ?
C31 Dy1 C15 88.83(11) . . ?
C3 Dy1 C15 135.16(10) . . ?
C2 Dy1 C15 118.79(11) . . ?
C16 Dy1 C15 30.42(10) . . ?
C4 Dy1 C15 159.63(11) . . ?
C17 Dy1 C15 56.59(10) . . ?
C14 Dy1 C15 28.78(10) . . ?
C18 Dy1 C15 69.86(11) . . ?
C1 Dy1 Dy2 51.68(8) . . ?
C5 Dy1 Dy2 49.97(8) . . ?
C31 Dy1 Dy2 48.53(8) . . ?
C3 Dy1 Dy2 86.25(8) . . ?
C2 Dy1 Dy2 75.86(7) . . ?
C16 Dy1 Dy2 137.48(7) . . ?
C4 Dy1 Dy2 74.11(8) . . ?
C17 Dy1 Dy2 154.52(7) . . ?
C14 Dy1 Dy2 124.69(8) . . ?
C18 Dy1 Dy2 164.17(8) . . ?
C15 Dy1 Dy2 125.91(7) . . ?
C31 Dy2 O2 175.63(10) . . ?
C31 Dy2 O1 110.07(10) . . ?
O2 Dy2 O1 74.01(9) . . ?
C31 Dy2 C5 79.31(11) . . ?
O2 Dy2 C5 103.02(10) . . ?
O1 Dy2 C5 83.16(9) . . ?
C31 Dy2 C1 90.63(11) . . ?
O2 Dy2 C1 86.58(10) . . ?
O1 Dy2 C1 144.89(10) . . ?
C5 Dy2 C1 72.90(12) . . ?
C31 Dy2 C29 60.77(12) . . ?
O2 Dy2 C29 118.44(11) . . ?
O1 Dy2 C29 89.88(11) . . ?
C5 Dy2 C29 134.15(12) . . ?
C1 Dy2 C29 125.22(12) . . ?
C31 Dy2 C27 78.78(12) . . ?
O2 Dy2 C27 97.18(10) . . ?
O1 Dy2 C27 137.19(10) . . ?
C5 Dy2 C27 138.94(11) . . ?
C1 Dy2 C27 73.07(11) . . ?
C29 Dy2 C27 57.00(11) . . ?
C31 Dy2 C30 30.85(11) . . ?
O2 Dy2 C30 149.47(10) . . ?
O1 Dy2 C30 93.45(10) . . ?
C5 Dy2 C30 102.92(11) . . ?
C1 Dy2 C30 116.40(11) . . ?
C29 Dy2 C30 32.14(11) . . ?
C27 Dy2 C30 72.96(11) . . ?
C31 Dy2 C28 78.05(11) . . ?
O2 Dy2 C28 99.30(10) . . ?
O1 Dy2 C28 108.78(10) . . ?
C5 Dy2 C28 156.94(10) . . ?
C1 Dy2 C28 102.96(11) . . ?
C29 Dy2 C28 31.08(11) . . ?
C27 Dy2 C28 29.89(11) . . ?
C30 Dy2 C28 57.81(11) . . ?
C31 Dy2 Dy1 50.11(8) . . ?
O2 Dy2 Dy1 128.89(6) . . ?
O1 Dy2 Dy1 127.54(6) . . ?
C5 Dy2 Dy1 48.68(7) . . ?
C1 Dy2 Dy1 48.07(8) . . ?
C29 Dy2 Dy1 108.24(9) . . ?
C27 Dy2 Dy1 91.04(8) . . ?
C30 Dy2 Dy1 80.92(7) . . ?
C28 Dy2 Dy1 111.36(8) . . ?
C2 C1 Dy1 83.9(2) . . ?
C2 C1 Dy2 131.5(3) . . ?
Dy1 C1 Dy2 80.25(10) . . ?
C1 C2 C3 122.2(3) . . ?
C1 C2 C6 123.9(3) . . ?
C3 C2 C6 113.7(3) . . ?
C1 C2 Dy1 64.58(19) . . ?
C3 C2 Dy1 71.21(19) . . ?
C6 C2 Dy1 137.6(2) . . ?
C2 C3 C4 128.8(3) . . ?
C2 C3 Dy1 76.89(19) . . ?
C4 C3 Dy1 79.1(2) . . ?
C5 C4 C3 120.9(3) . . ?
C5 C4 C10 123.8(3) . . ?
C3 C4 C10 115.3(3) . . ?
C5 C4 Dy1 63.27(18) . . ?
C3 C4 Dy1 69.26(19) . . ?
C10 C4 Dy1 146.7(2) . . ?
C4 C5 Dy1 85.8(2) . . ?
C4 C5 Dy2 133.3(2) . . ?
Dy1 C5 Dy2 81.35(9) . . ?
C7 C6 C8 107.4(3) . . ?
C7 C6 C9 107.9(3) . . ?
C8 C6 C9 107.9(3) . . ?
C7 C6 C2 112.8(3) . . ?
C8 C6 C2 111.4(3) . . ?
C9 C6 C2 109.3(3) . . ?
C11 C10 C12 107.6(3) . . ?
C11 C10 C4 112.4(3) . . ?
C12 C10 C4 107.4(3) . . ?
C11 C10 C13 107.4(3) . . ?
C12 C10 C13 107.6(3) . . ?
C4 C10 C13 114.1(3) . . ?
C15 C14 Dy1 77.1(2) . . ?
C14 C15 C16 125.1(4) . . ?
C14 C15 C19 116.7(3) . . ?
C16 C15 C19 118.1(3) . . ?
C14 C15 Dy1 74.1(2) . . ?
C16 C15 Dy1 70.2(2) . . ?
C19 C15 Dy1 128.6(2) . . ?
C17 C16 C15 130.9(3) . . ?
C17 C16 Dy1 76.11(19) . . ?
C15 C16 Dy1 79.4(2) . . ?
C18 C17 C16 125.8(3) . . ?
C18 C17 C23 117.9(3) . . ?
C16 C17 C23 116.2(3) . . ?
C18 C17 Dy1 77.6(2) . . ?
C16 C17 Dy1 73.07(19) . . ?
C23 C17 Dy1 120.9(2) . . ?
C17 C18 Dy1 73.13(19) . . ?
C21 C19 C20 107.0(3) . . ?
C21 C19 C15 115.3(3) . . ?
C20 C19 C15 112.3(3) . . ?
C21 C19 C22 107.3(3) . . ?
C20 C19 C22 108.0(3) . . ?
C15 C19 C22 106.6(3) . . ?
C24' C23 C26' 114.6(13) . . ?
C26 C23 C25 108.4(4) . . ?
C26 C23 C24 109.0(4) . . ?
C25 C23 C24 106.3(4) . . ?
C24' C23 C17 112.2(9) . . ?
C26 C23 C17 108.3(4) . . ?
C26' C23 C17 112.6(10) . . ?
C25 C23 C17 113.5(3) . . ?
C24 C23 C17 111.2(3) . . ?
C24' C23 C25' 110.8(11) . . ?
C26' C23 C25' 102.8(12) . . ?
C28 C27 Dy2 79.4(2) . . ?
C27 C28 C29 123.5(3) . . ?
C27 C28 C32 119.9(3) . . ?
C29 C28 C32 116.5(3) . . ?
C27 C28 Dy2 70.8(2) . . ?
C29 C28 Dy2 68.2(2) . . ?
C32 C28 Dy2 133.4(2) . . ?
C28 C29 C30 130.7(3) . . ?
C28 C29 Dy2 80.7(2) . . ?
C30 C29 Dy2 79.8(2) . . ?
C31 C30 C29 123.4(3) . . ?
C31 C30 C36 122.5(3) . . ?
C29 C30 C36 114.2(3) . . ?
C31 C30 Dy2 62.72(19) . . ?
C29 C30 Dy2 68.08(19) . . ?
C36 C30 Dy2 150.7(3) . . ?
C30 C31 Dy2 86.4(2) . . ?
C30 C31 Dy1 167.3(3) . . ?
Dy2 C31 Dy1 81.36(10) . . ?
C35 C32 C33 107.3(3) . . ?
C35 C32 C34 110.3(3) . . ?
C33 C32 C34 107.4(4) . . ?
C35 C32 C28 108.2(3) . . ?
C33 C32 C28 112.7(3) . . ?
C34 C32 C28 110.8(3) . . ?
C39 C36 C38 107.9(3) . . ?
C39 C36 C37 106.7(3) . . ?
C38 C36 C37 109.1(3) . . ?
C39 C36 C30 113.2(3) . . ?
C38 C36 C30 107.6(3) . . ?
C37 C36 C30 112.1(3) . . ?
C43 O1 C40 107.5(3) . . ?
C43 O1 Dy2 128.3(2) . . ?
C40 O1 Dy2 120.8(2) . . ?
O1 C40 C41 107.0(3) . . ?
C40 C41 C42 103.4(3) . . ?
C43 C42 C41 102.2(3) . . ?
O1 C43 C42 104.1(3) . . ?
C44 O2 C47 109.4(4) . . ?
C47' O2 C44' 107.4(13) . . ?
C44 O2 Dy2 112.9(3) . . ?
C47 O2 Dy2 123.0(5) . . ?
C47' O2 Dy2 117(2) . . ?
C44' O2 Dy2 103.9(10) . . ?
O2 C44 C45 104.7(5) . . ?
C46 C45 C44 108.4(5) . . ?
C45 C46 C47 104.9(5) . . ?
O2 C47 C46 105.6(7) . . ?
O2 C44' C45' 106.0(12) . . ?
C46' C45' C44' 105.2(11) . . ?
C45' C46' C47' 109.5(12) . . ?
O2 C47' C46' 103.7(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Dy1 Dy2 C31 -140.34(16) . . . . ?
C5 Dy1 Dy2 C31 114.38(16) . . . . ?
C3 Dy1 Dy2 C31 166.25(14) . . . . ?
C2 Dy1 Dy2 C31 -163.16(14) . . . . ?
C16 Dy1 Dy2 C31 -9.43(16) . . . . ?
C4 Dy1 Dy2 C31 136.56(14) . . . . ?
C17 Dy1 Dy2 C31 38.9(2) . . . . ?
C14 Dy1 Dy2 C31 -83.07(14) . . . . ?
C18 Dy1 Dy2 C31 127.0(3) . . . . ?
C15 Dy1 Dy2 C31 -47.65(14) . . . . ?
C1 Dy1 Dy2 O2 34.15(13) . . . . ?
C5 Dy1 Dy2 O2 -71.12(13) . . . . ?
C31 Dy1 Dy2 O2 174.50(13) . . . . ?
C3 Dy1 Dy2 O2 -19.25(11) . . . . ?
C2 Dy1 Dy2 O2 11.34(11) . . . . ?
C16 Dy1 Dy2 O2 165.07(14) . . . . ?
C4 Dy1 Dy2 O2 -48.94(10) . . . . ?
C17 Dy1 Dy2 O2 -146.63(19) . . . . ?
C14 Dy1 Dy2 O2 91.43(12) . . . . ?
C18 Dy1 Dy2 O2 -58.5(3) . . . . ?
C15 Dy1 Dy2 O2 126.85(12) . . . . ?
C1 Dy1 Dy2 O1 134.15(14) . . . . ?
C5 Dy1 Dy2 O1 28.88(14) . . . . ?
C31 Dy1 Dy2 O1 -85.51(13) . . . . ?
C3 Dy1 Dy2 O1 80.74(11) . . . . ?
C2 Dy1 Dy2 O1 111.33(11) . . . . ?
C16 Dy1 Dy2 O1 -94.94(14) . . . . ?
C4 Dy1 Dy2 O1 51.05(11) . . . . ?
C17 Dy1 Dy2 O1 -46.64(19) . . . . ?
C14 Dy1 Dy2 O1 -168.58(12) . . . . ?
C18 Dy1 Dy2 O1 41.5(3) . . . . ?
C15 Dy1 Dy2 O1 -133.16(12) . . . . ?
C1 Dy1 Dy2 C5 105.27(16) . . . . ?
C31 Dy1 Dy2 C5 -114.38(16) . . . . ?
C3 Dy1 Dy2 C5 51.87(14) . . . . ?
C2 Dy1 Dy2 C5 82.45(14) . . . . ?
C16 Dy1 Dy2 C5 -123.81(16) . . . . ?
C4 Dy1 Dy2 C5 22.18(13) . . . . ?
C17 Dy1 Dy2 C5 -75.5(2) . . . . ?
C14 Dy1 Dy2 C5 162.54(14) . . . . ?
C18 Dy1 Dy2 C5 12.6(3) . . . . ?
C15 Dy1 Dy2 C5 -162.04(14) . . . . ?
C5 Dy1 Dy2 C1 -105.27(16) . . . . ?
C31 Dy1 Dy2 C1 140.34(16) . . . . ?
C3 Dy1 Dy2 C1 -53.40(14) . . . . ?
C2 Dy1 Dy2 C1 -22.82(14) . . . . ?
C16 Dy1 Dy2 C1 130.91(16) . . . . ?
C4 Dy1 Dy2 C1 -83.09(13) . . . . ?
C17 Dy1 Dy2 C1 179.2(2) . . . . ?
C14 Dy1 Dy2 C1 57.27(14) . . . . ?
C18 Dy1 Dy2 C1 -92.7(3) . . . . ?
C15 Dy1 Dy2 C1 92.69(14) . . . . ?
C1 Dy1 Dy2 C29 -121.35(14) . . . . ?
C5 Dy1 Dy2 C29 133.38(14) . . . . ?
C31 Dy1 Dy2 C29 19.00(14) . . . . ?
C3 Dy1 Dy2 C29 -174.75(12) . . . . ?
C2 Dy1 Dy2 C29 -144.17(12) . . . . ?
C16 Dy1 Dy2 C29 9.57(15) . . . . ?
C4 Dy1 Dy2 C29 155.56(12) . . . . ?
C17 Dy1 Dy2 C29 57.87(19) . . . . ?
C14 Dy1 Dy2 C29 -64.08(13) . . . . ?
C18 Dy1 Dy2 C29 146.0(3) . . . . ?
C15 Dy1 Dy2 C29 -28.65(13) . . . . ?
C1 Dy1 Dy2 C27 -65.94(13) . . . . ?
C5 Dy1 Dy2 C27 -171.21(13) . . . . ?
C31 Dy1 Dy2 C27 74.41(13) . . . . ?
C3 Dy1 Dy2 C27 -119.34(11) . . . . ?
C2 Dy1 Dy2 C27 -88.75(11) . . . . ?
C16 Dy1 Dy2 C27 64.98(14) . . . . ?
C4 Dy1 Dy2 C27 -149.03(11) . . . . ?
C17 Dy1 Dy2 C27 113.28(19) . . . . ?
C14 Dy1 Dy2 C27 -8.66(12) . . . . ?
C18 Dy1 Dy2 C27 -158.6(3) . . . . ?
C15 Dy1 Dy2 C27 26.76(12) . . . . ?
C1 Dy1 Dy2 C30 -138.49(13) . . . . ?
C5 Dy1 Dy2 C30 116.23(14) . . . . ?
C31 Dy1 Dy2 C30 1.85(14) . . . . ?
C3 Dy1 Dy2 C30 168.10(11) . . . . ?
C2 Dy1 Dy2 C30 -161.31(11) . . . . ?
C16 Dy1 Dy2 C30 -7.58(14) . . . . ?
C4 Dy1 Dy2 C30 138.41(11) . . . . ?
C17 Dy1 Dy2 C30 40.72(19) . . . . ?
C14 Dy1 Dy2 C30 -81.22(12) . . . . ?
C18 Dy1 Dy2 C30 128.8(3) . . . . ?
C15 Dy1 Dy2 C30 -45.80(12) . . . . ?
C1 Dy1 Dy2 C28 -88.42(14) . . . . ?
C5 Dy1 Dy2 C28 166.31(14) . . . . ?
C31 Dy1 Dy2 C28 51.92(14) . . . . ?
C3 Dy1 Dy2 C28 -141.82(12) . . . . ?
C2 Dy1 Dy2 C28 -111.24(11) . . . . ?
C16 Dy1 Dy2 C28 42.50(14) . . . . ?
C4 Dy1 Dy2 C28 -171.51(11) . . . . ?
C17 Dy1 Dy2 C28 90.80(19) . . . . ?
C14 Dy1 Dy2 C28 -31.15(12) . . . . ?
C18 Dy1 Dy2 C28 178.9(3) . . . . ?
C15 Dy1 Dy2 C28 4.27(12) . . . . ?
C5 Dy1 C1 C2 -84.4(2) . . . . ?
C31 Dy1 C1 C2 -162.5(2) . . . . ?
C3 Dy1 C1 C2 -22.32(19) . . . . ?
C16 Dy1 C1 C2 105.3(2) . . . . ?
C4 Dy1 C1 C2 -52.5(2) . . . . ?
C17 Dy1 C1 C2 46.8(4) . . . . ?
C14 Dy1 C1 C2 89.8(2) . . . . ?
C18 Dy1 C1 C2 26.0(3) . . . . ?
C15 Dy1 C1 C2 107.7(2) . . . . ?
Dy2 Dy1 C1 C2 -133.9(2) . . . . ?
C5 Dy1 C1 Dy2 49.56(11) . . . . ?
C31 Dy1 C1 Dy2 -28.59(11) . . . . ?
C3 Dy1 C1 Dy2 111.63(13) . . . . ?
C2 Dy1 C1 Dy2 133.9(2) . . . . ?
C16 Dy1 C1 Dy2 -120.75(16) . . . . ?
C4 Dy1 C1 Dy2 81.47(10) . . . . ?
C17 Dy1 C1 Dy2 -179.2(2) . . . . ?
C14 Dy1 C1 Dy2 -136.23(10) . . . . ?
C18 Dy1 C1 Dy2 159.96(10) . . . . ?
C15 Dy1 C1 Dy2 -118.35(10) . . . . ?
C31 Dy2 C1 C2 102.2(3) . . . . ?
O2 Dy2 C1 C2 -81.2(3) . . . . ?
O1 Dy2 C1 C2 -25.6(4) . . . . ?
C5 Dy2 C1 C2 23.6(3) . . . . ?
C29 Dy2 C1 C2 156.0(3) . . . . ?
C27 Dy2 C1 C2 -179.8(4) . . . . ?
C30 Dy2 C1 C2 119.8(3) . . . . ?
C28 Dy2 C1 C2 -180.0(3) . . . . ?
Dy1 Dy2 C1 C2 72.8(3) . . . . ?
C31 Dy2 C1 Dy1 29.32(11) . . . . ?
O2 Dy2 C1 Dy1 -154.04(10) . . . . ?
O1 Dy2 C1 Dy1 -98.43(17) . . . . ?
C5 Dy2 C1 Dy1 -49.29(10) . . . . ?
C29 Dy2 C1 Dy1 83.16(14) . . . . ?
C27 Dy2 C1 Dy1 107.39(12) . . . . ?
C30 Dy2 C1 Dy1 46.94(13) . . . . ?
C28 Dy2 C1 Dy1 107.20(11) . . . . ?
Dy1 C1 C2 C3 43.9(3) . . . . ?
Dy2 C1 C2 C3 -27.4(5) . . . . ?
Dy1 C1 C2 C6 -131.7(3) . . . . ?
Dy2 C1 C2 C6 157.0(3) . . . . ?
Dy2 C1 C2 Dy1 -71.3(3) . . . . ?
C5 Dy1 C2 C1 87.3(2) . . . . ?
C31 Dy1 C2 C1 20.8(3) . . . . ?
C3 Dy1 C2 C1 141.7(3) . . . . ?
C16 Dy1 C2 C1 -116.5(2) . . . . ?
C4 Dy1 C2 C1 115.5(2) . . . . ?
C17 Dy1 C2 C1 -156.1(2) . . . . ?
C14 Dy1 C2 C1 -90.3(2) . . . . ?
C18 Dy1 C2 C1 -159.4(2) . . . . ?
C15 Dy1 C2 C1 -87.9(2) . . . . ?
Dy2 Dy1 C2 C1 35.63(19) . . . . ?
C1 Dy1 C2 C3 -141.7(3) . . . . ?
C5 Dy1 C2 C3 -54.4(2) . . . . ?
C31 Dy1 C2 C3 -121.0(2) . . . . ?
C16 Dy1 C2 C3 101.7(2) . . . . ?
C4 Dy1 C2 C3 -26.21(19) . . . . ?
C17 Dy1 C2 C3 62.2(2) . . . . ?
C14 Dy1 C2 C3 128.0(2) . . . . ?
C18 Dy1 C2 C3 58.9(2) . . . . ?
C15 Dy1 C2 C3 130.42(19) . . . . ?
Dy2 Dy1 C2 C3 -106.10(19) . . . . ?
C1 Dy1 C2 C6 113.3(5) . . . . ?
C5 Dy1 C2 C6 -159.3(4) . . . . ?
C31 Dy1 C2 C6 134.1(3) . . . . ?
C3 Dy1 C2 C6 -104.9(4) . . . . ?
C16 Dy1 C2 C6 -3.2(5) . . . . ?
C4 Dy1 C2 C6 -131.1(4) . . . . ?
C17 Dy1 C2 C6 -42.8(4) . . . . ?
C14 Dy1 C2 C6 23.1(4) . . . . ?
C18 Dy1 C2 C6 -46.0(4) . . . . ?
C15 Dy1 C2 C6 25.5(4) . . . . ?
Dy2 Dy1 C2 C6 149.0(4) . . . . ?
C1 C2 C3 C4 22.8(6) . . . . ?
C6 C2 C3 C4 -161.2(3) . . . . ?
Dy1 C2 C3 C4 64.2(4) . . . . ?
C1 C2 C3 Dy1 -41.4(3) . . . . ?
C6 C2 C3 Dy1 134.6(3) . . . . ?
C1 Dy1 C3 C2 22.05(19) . . . . ?
C5 Dy1 C3 C2 113.6(2) . . . . ?
C31 Dy1 C3 C2 83.1(2) . . . . ?
C16 Dy1 C3 C2 -115.2(2) . . . . ?
C4 Dy1 C3 C2 134.4(3) . . . . ?
C17 Dy1 C3 C2 -132.14(19) . . . . ?
C14 Dy1 C3 C2 -56.5(2) . . . . ?
C18 Dy1 C3 C2 -121.0(2) . . . . ?
C15 Dy1 C3 C2 -71.1(2) . . . . ?
Dy2 Dy1 C3 C2 69.01(18) . . . . ?
C1 Dy1 C3 C4 -112.3(2) . . . . ?
C5 Dy1 C3 C4 -20.75(19) . . . . ?
C31 Dy1 C3 C4 -51.2(3) . . . . ?
C2 Dy1 C3 C4 -134.4(3) . . . . ?
C16 Dy1 C3 C4 110.4(2) . . . . ?
C17 Dy1 C3 C4 93.5(2) . . . . ?
C14 Dy1 C3 C4 169.1(2) . . . . ?
C18 Dy1 C3 C4 104.6(2) . . . . ?
C15 Dy1 C3 C4 154.50(19) . . . . ?
Dy2 Dy1 C3 C4 -65.3(2) . . . . ?
C2 C3 C4 C5 -25.2(6) . . . . ?
Dy1 C3 C4 C5 38.0(3) . . . . ?
C2 C3 C4 C10 152.7(4) . . . . ?
Dy1 C3 C4 C10 -144.1(3) . . . . ?
C2 C3 C4 Dy1 -63.2(3) . . . . ?
C1 Dy1 C4 C5 -88.0(2) . . . . ?
C31 Dy1 C4 C5 -1.0(2) . . . . ?
C3 Dy1 C4 C5 -143.7(3) . . . . ?
C2 Dy1 C4 C5 -117.3(2) . . . . ?
C16 Dy1 C4 C5 111.5(2) . . . . ?
C17 Dy1 C4 C5 119.2(2) . . . . ?
C14 Dy1 C4 C5 -159.7(2) . . . . ?
C18 Dy1 C4 C5 143.1(2) . . . . ?
C15 Dy1 C4 C5 155.6(3) . . . . ?
Dy2 Dy1 C4 C5 -34.26(18) . . . . ?
C1 Dy1 C4 C3 55.7(2) . . . . ?
C5 Dy1 C4 C3 143.7(3) . . . . ?
C31 Dy1 C4 C3 142.7(2) . . . . ?
C2 Dy1 C4 C3 26.4(2) . . . . ?
C16 Dy1 C4 C3 -104.8(2) . . . . ?
C17 Dy1 C4 C3 -97.1(2) . . . . ?
C14 Dy1 C4 C3 -16.0(3) . . . . ?
C18 Dy1 C4 C3 -73.2(2) . . . . ?
C15 Dy1 C4 C3 -60.7(4) . . . . ?
Dy2 Dy1 C4 C3 109.4(2) . . . . ?
C1 Dy1 C4 C10 160.5(4) . . . . ?
C5 Dy1 C4 C10 -111.5(5) . . . . ?
C31 Dy1 C4 C10 -112.5(4) . . . . ?
C3 Dy1 C4 C10 104.8(5) . . . . ?
C2 Dy1 C4 C10 131.2(5) . . . . ?
C16 Dy1 C4 C10 0.0(5) . . . . ?
C17 Dy1 C4 C10 7.7(4) . . . . ?
C14 Dy1 C4 C10 88.7(4) . . . . ?
C18 Dy1 C4 C10 31.6(4) . . . . ?
C15 Dy1 C4 C10 44.1(6) . . . . ?
Dy2 Dy1 C4 C10 -145.8(4) . . . . ?
C3 C4 C5 Dy1 -40.2(3) . . . . ?
C10 C4 C5 Dy1 142.2(3) . . . . ?
C3 C4 C5 Dy2 33.8(5) . . . . ?
C10 C4 C5 Dy2 -143.9(3) . . . . ?
Dy1 C4 C5 Dy2 74.0(2) . . . . ?
C1 Dy1 C5 C4 83.8(2) . . . . ?
C31 Dy1 C5 C4 179.0(2) . . . . ?
C3 Dy1 C5 C4 21.2(2) . . . . ?
C2 Dy1 C5 C4 51.2(2) . . . . ?
C16 Dy1 C5 C4 -105.1(2) . . . . ?
C17 Dy1 C5 C4 -73.7(2) . . . . ?
C14 Dy1 C5 C4 60.6(5) . . . . ?
C18 Dy1 C5 C4 -41.2(2) . . . . ?
C15 Dy1 C5 C4 -145.5(4) . . . . ?
Dy2 Dy1 C5 C4 135.0(2) . . . . ?
C1 Dy1 C5 Dy2 -51.24(10) . . . . ?
C31 Dy1 C5 Dy2 44.02(10) . . . . ?
C3 Dy1 C5 Dy2 -113.80(13) . . . . ?
C2 Dy1 C5 Dy2 -83.76(10) . . . . ?
C16 Dy1 C5 Dy2 119.87(14) . . . . ?
C4 Dy1 C5 Dy2 -135.0(2) . . . . ?
C17 Dy1 C5 Dy2 151.29(9) . . . . ?
C14 Dy1 C5 Dy2 -74.4(5) . . . . ?
C18 Dy1 C5 Dy2 -176.25(9) . . . . ?
C15 Dy1 C5 Dy2 79.5(4) . . . . ?
C31 Dy2 C5 C4 -121.2(3) . . . . ?
O2 Dy2 C5 C4 55.1(3) . . . . ?
O1 Dy2 C5 C4 126.8(3) . . . . ?
C1 Dy2 C5 C4 -27.2(3) . . . . ?
C29 Dy2 C5 C4 -150.0(3) . . . . ?
C27 Dy2 C5 C4 -62.4(4) . . . . ?
C30 Dy2 C5 C4 -141.2(3) . . . . ?
C28 Dy2 C5 C4 -110.1(4) . . . . ?
Dy1 Dy2 C5 C4 -75.8(3) . . . . ?
C31 Dy2 C5 Dy1 -45.33(11) . . . . ?
O2 Dy2 C5 Dy1 130.89(9) . . . . ?
O1 Dy2 C5 Dy1 -157.32(10) . . . . ?
C1 Dy2 C5 Dy1 48.67(10) . . . . ?
C29 Dy2 C5 Dy1 -74.18(17) . . . . ?
C27 Dy2 C5 Dy1 13.5(2) . . . . ?
C30 Dy2 C5 Dy1 -65.33(11) . . . . ?
C28 Dy2 C5 Dy1 -34.2(3) . . . . ?
C1 C2 C6 C7 -3.4(5) . . . . ?
C3 C2 C6 C7 -179.4(3) . . . . ?
Dy1 C2 C6 C7 -91.7(4) . . . . ?
C1 C2 C6 C8 117.4(4) . . . . ?
C3 C2 C6 C8 -58.5(4) . . . . ?
Dy1 C2 C6 C8 29.2(5) . . . . ?
C1 C2 C6 C9 -123.5(4) . . . . ?
C3 C2 C6 C9 60.6(4) . . . . ?
Dy1 C2 C6 C9 148.3(3) . . . . ?
C5 C4 C10 C11 -19.3(5) . . . . ?
C3 C4 C10 C11 162.9(3) . . . . ?
Dy1 C4 C10 C11 72.6(5) . . . . ?
C5 C4 C10 C12 98.9(4) . . . . ?
C3 C4 C10 C12 -78.9(4) . . . . ?
Dy1 C4 C10 C12 -169.3(3) . . . . ?
C5 C4 C10 C13 -142.0(3) . . . . ?
C3 C4 C10 C13 40.3(4) . . . . ?
Dy1 C4 C10 C13 -50.1(5) . . . . ?
C1 Dy1 C14 C15 144.1(2) . . . . ?
C5 Dy1 C14 C15 166.6(4) . . . . ?
C31 Dy1 C14 C15 51.5(2) . . . . ?
C3 Dy1 C14 C15 -158.3(2) . . . . ?
C2 Dy1 C14 C15 175.6(2) . . . . ?
C16 Dy1 C14 C15 -24.7(2) . . . . ?
C4 Dy1 C14 C15 -149.4(2) . . . . ?
C17 Dy1 C14 C15 -54.5(2) . . . . ?
C18 Dy1 C14 C15 -85.6(2) . . . . ?
Dy2 Dy1 C14 C15 102.8(2) . . . . ?
Dy1 C14 C15 C16 50.8(3) . . . . ?
Dy1 C14 C15 C19 -125.7(3) . . . . ?
C1 Dy1 C15 C14 -39.6(3) . . . . ?
C5 Dy1 C15 C14 -166.5(4) . . . . ?
C31 Dy1 C15 C14 -131.7(2) . . . . ?
C3 Dy1 C15 C14 29.8(3) . . . . ?
C2 Dy1 C15 C14 -5.0(3) . . . . ?
C16 Dy1 C15 C14 137.6(3) . . . . ?
C4 Dy1 C15 C14 70.2(4) . . . . ?
C17 Dy1 C15 C14 112.9(3) . . . . ?
C18 Dy1 C15 C14 83.5(2) . . . . ?
Dy2 Dy1 C15 C14 -98.1(2) . . . . ?
C1 Dy1 C15 C16 -177.2(2) . . . . ?
C5 Dy1 C15 C16 56.0(5) . . . . ?
C31 Dy1 C15 C16 90.7(2) . . . . ?
C3 Dy1 C15 C16 -107.8(2) . . . . ?
C2 Dy1 C15 C16 -142.6(2) . . . . ?
C4 Dy1 C15 C16 -67.4(4) . . . . ?
C17 Dy1 C15 C16 -24.71(19) . . . . ?
C14 Dy1 C15 C16 -137.6(3) . . . . ?
C18 Dy1 C15 C16 -54.1(2) . . . . ?
Dy2 Dy1 C15 C16 124.33(18) . . . . ?
C1 Dy1 C15 C19 72.2(3) . . . . ?
C5 Dy1 C15 C19 -54.7(6) . . . . ?
C31 Dy1 C15 C19 -20.0(3) . . . . ?
C3 Dy1 C15 C19 141.5(3) . . . . ?
C2 Dy1 C15 C19 106.8(3) . . . . ?
C16 Dy1 C15 C19 -110.6(4) . . . . ?
C4 Dy1 C15 C19 -178.0(3) . . . . ?
C17 Dy1 C15 C19 -135.4(3) . . . . ?
C14 Dy1 C15 C19 111.8(4) . . . . ?
C18 Dy1 C15 C19 -164.8(3) . . . . ?
Dy2 Dy1 C15 C19 13.7(3) . . . . ?
C14 C15 C16 C17 8.6(6) . . . . ?
C19 C15 C16 C17 -175.0(3) . . . . ?
Dy1 C15 C16 C17 61.0(4) . . . . ?
C14 C15 C16 Dy1 -52.5(4) . . . . ?
C19 C15 C16 Dy1 124.0(3) . . . . ?
C1 Dy1 C16 C17 -132.7(2) . . . . ?
C5 Dy1 C16 C17 61.9(3) . . . . ?
C31 Dy1 C16 C17 134.1(2) . . . . ?
C3 Dy1 C16 C17 -32.6(3) . . . . ?
C2 Dy1 C16 C17 -80.9(3) . . . . ?
C4 Dy1 C16 C17 14.4(3) . . . . ?
C14 Dy1 C16 C17 -113.7(2) . . . . ?
C18 Dy1 C16 C17 -25.53(19) . . . . ?
C15 Dy1 C16 C17 -137.1(3) . . . . ?
Dy2 Dy1 C16 C17 141.17(16) . . . . ?
C1 Dy1 C16 C15 4.4(3) . . . . ?
C5 Dy1 C16 C15 -161.0(2) . . . . ?
C31 Dy1 C16 C15 -88.8(2) . . . . ?
C3 Dy1 C16 C15 104.5(2) . . . . ?
C2 Dy1 C16 C15 56.2(3) . . . . ?
C4 Dy1 C16 C15 151.43(19) . . . . ?
C17 Dy1 C16 C15 137.1(3) . . . . ?
C14 Dy1 C16 C15 23.4(2) . . . . ?
C18 Dy1 C16 C15 111.5(2) . . . . ?
Dy2 Dy1 C16 C15 -81.8(2) . . . . ?
C15 C16 C17 C18 -2.1(6) . . . . ?
Dy1 C16 C17 C18 60.3(3) . . . . ?
C15 C16 C17 C23 -178.9(3) . . . . ?
Dy1 C16 C17 C23 -116.6(3) . . . . ?
C15 C16 C17 Dy1 -62.3(4) . . . . ?
C1 Dy1 C17 C18 -35.3(4) . . . . ?
C5 Dy1 C17 C18 87.3(2) . . . . ?
C31 Dy1 C17 C18 176.2(2) . . . . ?
C3 Dy1 C17 C18 22.9(2) . . . . ?
C2 Dy1 C17 C18 -6.6(3) . . . . ?
C16 Dy1 C17 C18 -133.9(3) . . . . ?
C4 Dy1 C17 C18 56.2(2) . . . . ?
C14 Dy1 C17 C18 -81.5(2) . . . . ?
C15 Dy1 C17 C18 -109.5(2) . . . . ?
Dy2 Dy1 C17 C18 146.10(19) . . . . ?
C1 Dy1 C17 C16 98.6(3) . . . . ?
C5 Dy1 C17 C16 -138.8(2) . . . . ?
C31 Dy1 C17 C16 -49.9(2) . . . . ?
C3 Dy1 C17 C16 156.8(2) . . . . ?
C2 Dy1 C17 C16 127.2(2) . . . . ?
C4 Dy1 C17 C16 -169.93(19) . . . . ?
C14 Dy1 C17 C16 52.4(2) . . . . ?
C18 Dy1 C17 C16 133.9(3) . . . . ?
C15 Dy1 C17 C16 24.40(19) . . . . ?
Dy2 Dy1 C17 C16 -80.0(3) . . . . ?
C1 Dy1 C17 C23 -150.6(3) . . . . ?
C5 Dy1 C17 C23 -28.0(3) . . . . ?
C31 Dy1 C17 C23 60.9(3) . . . . ?
C3 Dy1 C17 C23 -92.4(3) . . . . ?
C2 Dy1 C17 C23 -121.9(3) . . . . ?
C16 Dy1 C17 C23 110.8(4) . . . . ?
C4 Dy1 C17 C23 -59.1(3) . . . . ?
C14 Dy1 C17 C23 163.2(3) . . . . ?
C18 Dy1 C17 C23 -115.3(4) . . . . ?
C15 Dy1 C17 C23 135.2(3) . . . . ?
Dy2 Dy1 C17 C23 30.8(4) . . . . ?
C16 C17 C18 Dy1 -58.3(3) . . . . ?
C23 C17 C18 Dy1 118.6(3) . . . . ?
C1 Dy1 C18 C17 161.3(2) . . . . ?
C5 Dy1 C18 C17 -107.8(2) . . . . ?
C31 Dy1 C18 C17 -5.5(3) . . . . ?
C3 Dy1 C18 C17 -158.1(2) . . . . ?
C2 Dy1 C18 C17 174.7(2) . . . . ?
C16 Dy1 C18 C17 26.9(2) . . . . ?
C4 Dy1 C18 C17 -127.6(2) . . . . ?
C14 Dy1 C18 C17 87.7(2) . . . . ?
C15 Dy1 C18 C17 57.0(2) . . . . ?
Dy2 Dy1 C18 C17 -118.4(3) . . . . ?
C14 C15 C19 C21 173.0(3) . . . . ?
C16 C15 C19 C21 -3.8(5) . . . . ?
Dy1 C15 C19 C21 82.4(4) . . . . ?
C14 C15 C19 C20 50.0(5) . . . . ?
C16 C15 C19 C20 -126.7(4) . . . . ?
Dy1 C15 C19 C20 -40.5(4) . . . . ?
C14 C15 C19 C22 -68.1(4) . . . . ?
C16 C15 C19 C22 115.2(4) . . . . ?
Dy1 C15 C19 C22 -158.6(3) . . . . ?
C18 C17 C23 C24' -42.2(11) . . . . ?
C16 C17 C23 C24' 134.9(11) . . . . ?
Dy1 C17 C23 C24' 49.8(11) . . . . ?
C18 C17 C23 C26 117.1(4) . . . . ?
C16 C17 C23 C26 -65.8(4) . . . . ?
Dy1 C17 C23 C26 -151.0(3) . . . . ?
C18 C17 C23 C26' -173.3(11) . . . . ?
C16 C17 C23 C26' 3.8(11) . . . . ?
Dy1 C17 C23 C26' -81.3(11) . . . . ?
C18 C17 C23 C25 -3.4(5) . . . . ?
C16 C17 C23 C25 173.7(4) . . . . ?
Dy1 C17 C23 C25 88.5(4) . . . . ?
C18 C17 C23 C24 -123.2(4) . . . . ?
C16 C17 C23 C24 53.9(4) . . . . ?
Dy1 C17 C23 C24 -31.2(4) . . . . ?
C18 C17 C23 C25' 76.8(8) . . . . ?
C16 C17 C23 C25' -106.1(8) . . . . ?
Dy1 C17 C23 C25' 168.8(8) . . . . ?
C31 Dy2 C27 C28 -85.5(2) . . . . ?
O2 Dy2 C27 C28 96.2(2) . . . . ?
O1 Dy2 C27 C28 22.0(3) . . . . ?
C5 Dy2 C27 C28 -144.5(2) . . . . ?
C1 Dy2 C27 C28 -179.6(2) . . . . ?
C29 Dy2 C27 C28 -23.2(2) . . . . ?
C30 Dy2 C27 C28 -54.2(2) . . . . ?
Dy1 Dy2 C27 C28 -134.4(2) . . . . ?
Dy2 C27 C28 C29 45.4(3) . . . . ?
Dy2 C27 C28 C32 -129.6(3) . . . . ?
C31 Dy2 C28 C27 88.2(2) . . . . ?
O2 Dy2 C28 C27 -88.2(2) . . . . ?
O1 Dy2 C28 C27 -164.4(2) . . . . ?
C5 Dy2 C28 C27 77.1(4) . . . . ?
C1 Dy2 C28 C27 0.4(2) . . . . ?
C29 Dy2 C28 C27 140.2(3) . . . . ?
C30 Dy2 C28 C27 113.6(2) . . . . ?
Dy1 Dy2 C28 C27 50.1(2) . . . . ?
C31 Dy2 C28 C29 -52.0(2) . . . . ?
O2 Dy2 C28 C29 131.5(2) . . . . ?
O1 Dy2 C28 C29 55.4(2) . . . . ?
C5 Dy2 C28 C29 -63.1(4) . . . . ?
C1 Dy2 C28 C29 -139.9(2) . . . . ?
C27 Dy2 C28 C29 -140.2(3) . . . . ?
C30 Dy2 C28 C29 -26.6(2) . . . . ?
Dy1 Dy2 C28 C29 -90.1(2) . . . . ?
C31 Dy2 C28 C32 -158.4(3) . . . . ?
O2 Dy2 C28 C32 25.1(3) . . . . ?
O1 Dy2 C28 C32 -51.1(3) . . . . ?
C5 Dy2 C28 C32 -169.6(3) . . . . ?
C1 Dy2 C28 C32 113.7(3) . . . . ?
C29 Dy2 C28 C32 -106.4(4) . . . . ?
C27 Dy2 C28 C32 113.3(4) . . . . ?
C30 Dy2 C28 C32 -133.1(4) . . . . ?
Dy1 Dy2 C28 C32 163.4(3) . . . . ?
C27 C28 C29 C30 21.4(6) . . . . ?
C32 C28 C29 C30 -163.4(4) . . . . ?
Dy2 C28 C29 C30 67.8(4) . . . . ?
C27 C28 C29 Dy2 -46.4(3) . . . . ?
C32 C28 C29 Dy2 128.8(3) . . . . ?
C31 Dy2 C29 C28 117.9(2) . . . . ?
O2 Dy2 C29 C28 -57.2(2) . . . . ?
O1 Dy2 C29 C28 -128.8(2) . . . . ?
C5 Dy2 C29 C28 150.84(19) . . . . ?
C1 Dy2 C29 C28 50.2(3) . . . . ?
C27 Dy2 C29 C28 22.3(2) . . . . ?
C30 Dy2 C29 C28 134.5(3) . . . . ?
Dy1 Dy2 C29 C28 101.3(2) . . . . ?
C31 Dy2 C29 C30 -16.5(2) . . . . ?
O2 Dy2 C29 C30 168.36(18) . . . . ?
O1 Dy2 C29 C30 96.7(2) . . . . ?
C5 Dy2 C29 C30 16.4(3) . . . . ?
C1 Dy2 C29 C30 -84.2(2) . . . . ?
C27 Dy2 C29 C30 -112.1(2) . . . . ?
C28 Dy2 C29 C30 -134.5(3) . . . . ?
Dy1 Dy2 C29 C30 -33.2(2) . . . . ?
C28 C29 C30 C31 -37.1(6) . . . . ?
Dy2 C29 C30 C31 31.1(3) . . . . ?
C28 C29 C30 C36 143.6(4) . . . . ?
Dy2 C29 C30 C36 -148.2(3) . . . . ?
C28 C29 C30 Dy2 -68.2(4) . . . . ?
O2 Dy2 C30 C31 -171.5(2) . . . . ?
O1 Dy2 C30 C31 124.7(2) . . . . ?
C5 Dy2 C30 C31 41.0(2) . . . . ?
C1 Dy2 C30 C31 -36.2(2) . . . . ?
C29 Dy2 C30 C31 -151.0(3) . . . . ?
C27 Dy2 C30 C31 -96.7(2) . . . . ?
C28 Dy2 C30 C31 -125.2(2) . . . . ?
Dy1 Dy2 C30 C31 -2.8(2) . . . . ?
C31 Dy2 C30 C29 151.0(3) . . . . ?
O2 Dy2 C30 C29 -20.4(3) . . . . ?
O1 Dy2 C30 C29 -84.3(2) . . . . ?
C5 Dy2 C30 C29 -168.0(2) . . . . ?
C1 Dy2 C30 C29 114.8(2) . . . . ?
C27 Dy2 C30 C29 54.3(2) . . . . ?
C28 Dy2 C30 C29 25.8(2) . . . . ?
Dy1 Dy2 C30 C29 148.2(2) . . . . ?
C31 Dy2 C30 C36 -108.4(6) . . . . ?
O2 Dy2 C30 C36 80.2(6) . . . . ?
O1 Dy2 C30 C36 16.4(5) . . . . ?
C5 Dy2 C30 C36 -67.4(5) . . . . ?
C1 Dy2 C30 C36 -144.5(5) . . . . ?
C29 Dy2 C30 C36 100.6(6) . . . . ?
C27 Dy2 C30 C36 155.0(5) . . . . ?
C28 Dy2 C30 C36 126.4(5) . . . . ?
Dy1 Dy2 C30 C36 -111.1(5) . . . . ?
C29 C30 C31 Dy2 -32.6(4) . . . . ?
C36 C30 C31 Dy2 146.6(3) . . . . ?
C29 C30 C31 Dy1 -16.4(15) . . . . ?
C36 C30 C31 Dy1 162.8(11) . . . . ?
Dy2 C30 C31 Dy1 16.2(12) . . . . ?
O1 Dy2 C31 C30 -60.9(2) . . . . ?
C5 Dy2 C31 C30 -139.4(2) . . . . ?
C1 Dy2 C31 C30 148.1(2) . . . . ?
C29 Dy2 C31 C30 17.2(2) . . . . ?
C27 Dy2 C31 C30 75.5(2) . . . . ?
C28 Dy2 C31 C30 45.0(2) . . . . ?
Dy1 Dy2 C31 C30 176.4(3) . . . . ?
O1 Dy2 C31 Dy1 122.69(9) . . . . ?
C5 Dy2 C31 Dy1 44.12(10) . . . . ?
C1 Dy2 C31 Dy1 -28.35(11) . . . . ?
C29 Dy2 C31 Dy1 -159.25(15) . . . . ?
C27 Dy2 C31 Dy1 -100.94(11) . . . . ?
C30 Dy2 C31 Dy1 -176.4(3) . . . . ?
C28 Dy2 C31 Dy1 -131.47(11) . . . . ?
C1 Dy1 C31 C30 13.7(13) . . . . ?
C5 Dy1 C31 C30 -61.6(13) . . . . ?
C3 Dy1 C31 C30 -35.3(13) . . . . ?
C2 Dy1 C31 C30 3.0(13) . . . . ?
C16 Dy1 C31 C30 157.3(13) . . . . ?
C4 Dy1 C31 C30 -61.1(13) . . . . ?
C14 Dy1 C31 C30 104.7(13) . . . . ?
C18 Dy1 C31 C30 -176.8(12) . . . . ?
C15 Dy1 C31 C30 126.9(13) . . . . ?
Dy2 Dy1 C31 C30 -16.4(12) . . . . ?
C1 Dy1 C31 Dy2 30.08(11) . . . . ?
C5 Dy1 C31 Dy2 -45.25(10) . . . . ?
C3 Dy1 C31 Dy2 -18.94(19) . . . . ?
C2 Dy1 C31 Dy2 19.40(15) . . . . ?
C16 Dy1 C31 Dy2 173.64(11) . . . . ?
C4 Dy1 C31 Dy2 -44.72(13) . . . . ?
C17 Dy1 C31 Dy2 -163.27(9) . . . . ?
C14 Dy1 C31 Dy2 121.08(10) . . . . ?
C18 Dy1 C31 Dy2 -160.40(13) . . . . ?
C15 Dy1 C31 Dy2 143.22(11) . . . . ?
C27 C28 C32 C35 -117.7(4) . . . . ?
C29 C28 C32 C35 66.9(4) . . . . ?
Dy2 C28 C32 C35 151.2(3) . . . . ?
C27 C28 C32 C33 0.9(5) . . . . ?
C29 C28 C32 C33 -174.5(4) . . . . ?
Dy2 C28 C32 C33 -90.2(4) . . . . ?
C27 C28 C32 C34 121.3(4) . . . . ?
C29 C28 C32 C34 -54.1(5) . . . . ?
Dy2 C28 C32 C34 30.2(5) . . . . ?
C31 C30 C36 C39 -4.6(5) . . . . ?
C29 C30 C36 C39 174.6(3) . . . . ?
Dy2 C30 C36 C39 86.7(5) . . . . ?
C31 C30 C36 C38 114.6(4) . . . . ?
C29 C30 C36 C38 -66.2(4) . . . . ?
Dy2 C30 C36 C38 -154.1(4) . . . . ?
C31 C30 C36 C37 -125.5(4) . . . . ?
C29 C30 C36 C37 53.8(5) . . . . ?
Dy2 C30 C36 C37 -34.1(7) . . . . ?
C31 Dy2 O1 C43 127.1(3) . . . . ?
O2 Dy2 O1 C43 -51.3(3) . . . . ?
C5 Dy2 O1 C43 -157.0(3) . . . . ?
C1 Dy2 O1 C43 -110.2(3) . . . . ?
C29 Dy2 O1 C43 68.5(3) . . . . ?
C27 Dy2 O1 C43 32.0(3) . . . . ?
C30 Dy2 O1 C43 100.4(3) . . . . ?
C28 Dy2 O1 C43 43.3(3) . . . . ?
Dy1 Dy2 O1 C43 -178.4(3) . . . . ?
C31 Dy2 O1 C40 -29.3(3) . . . . ?
O2 Dy2 O1 C40 152.3(3) . . . . ?
C5 Dy2 O1 C40 46.6(3) . . . . ?
C1 Dy2 O1 C40 93.3(3) . . . . ?
C29 Dy2 O1 C40 -88.0(3) . . . . ?
C27 Dy2 O1 C40 -124.5(3) . . . . ?
C30 Dy2 O1 C40 -56.0(3) . . . . ?
C28 Dy2 O1 C40 -113.1(3) . . . . ?
Dy1 Dy2 O1 C40 25.2(3) . . . . ?
C43 O1 C40 C41 -9.3(4) . . . . ?
Dy2 O1 C40 C41 151.4(3) . . . . ?
O1 C40 C41 C42 -15.6(4) . . . . ?
C40 C41 C42 C43 33.7(4) . . . . ?
C40 O1 C43 C42 31.1(4) . . . . ?
Dy2 O1 C43 C42 -127.8(3) . . . . ?
C41 C42 C43 O1 -40.0(4) . . . . ?
O1 Dy2 O2 C44 -66.6(4) . . . . ?
C5 Dy2 O2 C44 12.3(4) . . . . ?
C1 Dy2 O2 C44 83.8(4) . . . . ?
C29 Dy2 O2 C44 -147.5(4) . . . . ?
C27 Dy2 O2 C44 156.3(4) . . . . ?
C30 Dy2 O2 C44 -135.3(4) . . . . ?
C28 Dy2 O2 C44 -173.6(4) . . . . ?
Dy1 Dy2 O2 C44 59.1(4) . . . . ?
O1 Dy2 O2 C47 158.6(7) . . . . ?
C5 Dy2 O2 C47 -122.5(7) . . . . ?
C1 Dy2 O2 C47 -51.0(7) . . . . ?
C29 Dy2 O2 C47 77.7(7) . . . . ?
C27 Dy2 O2 C47 21.5(7) . . . . ?
C30 Dy2 O2 C47 89.9(7) . . . . ?
C28 Dy2 O2 C47 51.6(7) . . . . ?
Dy1 Dy2 O2 C47 -75.7(7) . . . . ?
O1 Dy2 O2 C47' 162(2) . . . . ?
C5 Dy2 O2 C47' -119(2) . . . . ?
C1 Dy2 O2 C47' -47(2) . . . . ?
C29 Dy2 O2 C47' 81(2) . . . . ?
C27 Dy2 O2 C47' 25(2) . . . . ?
C30 Dy2 O2 C47' 94(2) . . . . ?
C28 Dy2 O2 C47' 55(2) . . . . ?
Dy1 Dy2 O2 C47' -72(2) . . . . ?
O1 Dy2 O2 C44' -79.6(12) . . . . ?
C5 Dy2 O2 C44' -0.7(12) . . . . ?
C1 Dy2 O2 C44' 70.9(12) . . . . ?
C29 Dy2 O2 C44' -160.5(12) . . . . ?
C27 Dy2 O2 C44' 143.3(12) . . . . ?
C30 Dy2 O2 C44' -148.3(12) . . . . ?
C28 Dy2 O2 C44' 173.4(12) . . . . ?
Dy1 Dy2 O2 C44' 46.1(12) . . . . ?
C47 O2 C44 C45 17.6(12) . . . . ?
C47' O2 C44 C45 11(3) . . . . ?
C44' O2 C44 C45 -67(3) . . . . ?
Dy2 O2 C44 C45 -123.3(7) . . . . ?
O2 C44 C45 C46 -1.2(11) . . . . ?
C44 C45 C46 C47 -14.4(11) . . . . ?
C44 O2 C47 C46 -26.9(13) . . . . ?
C47' O2 C47 C46 80(12) . . . . ?
C44' O2 C47 C46 -10.9(19) . . . . ?
Dy2 O2 C47 C46 109.3(7) . . . . ?
C45 C46 C47 O2 25.0(13) . . . . ?
C44 O2 C44' C45' 79(4) . . . . ?
C47 O2 C44' C45' -21(3) . . . . ?
C47' O2 C44' C45' -28(4) . . . . ?
Dy2 O2 C44' C45' -152.5(18) . . . . ?
O2 C44' C45' C46' 16(3) . . . . ?
C44' C45' C46' C47' 2(4) . . . . ?
C44 O2 C47' C46' 12(4) . . . . ?
C47 O2 C47' C46' -63(9) . . . . ?
C44' O2 C47' C46' 28(5) . . . . ?
Dy2 O2 C47' C46' 144(3) . . . . ?
C45' C46' C47' O2 -18(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        75.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.501
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_mr61
_database_code_depnum_ccdc_archive 'CCDC 1855358'
_audit_update_record             
;
2018-07-12 deposited with the CCDC.
2018-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H54 O Yb'
_chemical_formula_weight         603.77

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'
Yb Yb -0.3850 5.5486 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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

_cell_length_a                   9.8991(2)
_cell_length_b                   21.6891(3)
_cell_length_c                   14.3974(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.345(2)
_cell_angle_gamma                90.00
_cell_volume                     2980.95(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    41866
_cell_measurement_theta_min      2.3100
_cell_measurement_theta_max      29.7610

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark green'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1248
_exptl_absorpt_coefficient_mu    3.155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68145
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1419
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            182001
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         30.03
_reflns_number_total             8714
_reflns_number_gt                7776
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
;
_computing_data_reduction        
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97

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

 For the pentadienyl ligands, the CH2 and CH hydrogens were refined freely
 (but with C-H distance restraints). Methyls were refined as idealised
 rigid groups allowed to rotate but not tip.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0246P)²+2.5317P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8714
_refine_ls_number_parameters     341
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0269
_refine_ls_wR_factor_ref         0.0577
_refine_ls_wR_factor_gt          0.0555
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.731000(9) 0.639868(4) 0.348773(6) 0.01337(3) Uani 1 1 d . . .
O1 O 0.91927(18) 0.63410(8) 0.49627(12) 0.0221(4) Uani 1 1 d . . .
C1 C 0.8614(2) 0.53735(11) 0.31332(17) 0.0175(4) Uani 1 1 d D . .
H1A H 0.855(3) 0.5308(13) 0.3766(13) 0.021(7) Uiso 1 1 d D . .
H1B H 0.9529(19) 0.5347(13) 0.3050(19) 0.022(7) Uiso 1 1 d D . .
C2 C 0.7447(2) 0.53631(10) 0.23625(16) 0.0152(4) Uani 1 1 d . . .
C3 C 0.6029(2) 0.54112(11) 0.24066(16) 0.0163(4) Uani 1 1 d D . .
H3 H 0.539(2) 0.5391(12) 0.1813(15) 0.013(6) Uiso 1 1 d D . .
C4 C 0.5411(2) 0.54277(10) 0.31935(16) 0.0161(4) Uani 1 1 d . . .
C5 C 0.6103(3) 0.54569(11) 0.41599(17) 0.0203(5) Uani 1 1 d D . .
H5B H 0.562(3) 0.5484(14) 0.4641(17) 0.032(8) Uiso 1 1 d D . .
H5A H 0.7054(18) 0.5363(14) 0.440(2) 0.031(8) Uiso 1 1 d D . .
C6 C 0.7641(2) 0.52901(11) 0.13323(16) 0.0179(4) Uani 1 1 d . . .
C7 C 0.6758(3) 0.57503(12) 0.06077(17) 0.0242(5) Uani 1 1 d . . .
H7A H 0.5764 0.5692 0.0573 0.036 Uiso 1 1 calc R . .
H7B H 0.6910 0.5680 -0.0029 0.036 Uiso 1 1 calc R . .
H7C H 0.7037 0.6172 0.0818 0.036 Uiso 1 1 calc R . .
C8 C 0.9166(3) 0.53791(15) 0.12989(19) 0.0306(6) Uani 1 1 d . . .
H8A H 0.9226 0.5338 0.0633 0.046 Uiso 1 1 calc R . .
H8B H 0.9758 0.5066 0.1701 0.046 Uiso 1 1 calc R . .
H8C H 0.9489 0.5790 0.1542 0.046 Uiso 1 1 calc R . .
C9 C 0.7195(3) 0.46311(12) 0.10047(19) 0.0287(6) Uani 1 1 d . . .
H9A H 0.7748 0.4337 0.1469 0.043 Uiso 1 1 calc R . .
H9B H 0.7352 0.4558 0.0370 0.043 Uiso 1 1 calc R . .
H9C H 0.6198 0.4577 0.0966 0.043 Uiso 1 1 calc R . .
C10 C 0.3782(2) 0.54071(11) 0.29015(17) 0.0190(4) Uani 1 1 d . . .
C11 C 0.3147(3) 0.56531(13) 0.36919(19) 0.0273(5) Uani 1 1 d . . .
H11A H 0.2123 0.5633 0.3469 0.041 Uiso 1 1 calc R . .
H11B H 0.3440 0.6082 0.3838 0.041 Uiso 1 1 calc R . .
H11C H 0.3473 0.5401 0.4274 0.041 Uiso 1 1 calc R . .
C12 C 0.3374(3) 0.47243(12) 0.2733(2) 0.0356(7) Uani 1 1 d . . .
H12A H 0.3741 0.4561 0.2213 0.053 Uiso 1 1 calc R . .
H12B H 0.2351 0.4686 0.2553 0.053 Uiso 1 1 calc R . .
H12C H 0.3770 0.4490 0.3324 0.053 Uiso 1 1 calc R . .
C13 C 0.3114(2) 0.57756(13) 0.19868(18) 0.0260(5) Uani 1 1 d . . .
H13A H 0.3475 0.6198 0.2060 0.039 Uiso 1 1 calc R . .
H13B H 0.2095 0.5783 0.1882 0.039 Uiso 1 1 calc R . .
H13C H 0.3344 0.5581 0.1434 0.039 Uiso 1 1 calc R . .
C14 C 0.7738(2) 0.71711(11) 0.20823(17) 0.0195(5) Uani 1 1 d D . .
H14A H 0.835(3) 0.7077(13) 0.1699(18) 0.026(8) Uiso 1 1 d D . .
H14B H 0.6787(17) 0.7120(12) 0.1799(18) 0.019(7) Uiso 1 1 d D . .
C15 C 0.8251(2) 0.74831(10) 0.29405(16) 0.0158(4) Uani 1 1 d . . .
C16 C 0.7479(2) 0.76435(10) 0.36127(16) 0.0156(4) Uani 1 1 d D . .
H16 H 0.797(3) 0.7856(11) 0.4145(16) 0.014(6) Uiso 1 1 d D . .
C17 C 0.6051(2) 0.75336(10) 0.35861(16) 0.0161(4) Uani 1 1 d . . .
C18 C 0.5095(2) 0.72007(11) 0.29003(17) 0.0190(4) Uani 1 1 d D . .
H18A H 0.517(3) 0.7115(12) 0.2274(13) 0.018(7) Uiso 1 1 d D . .
H18B H 0.4184(19) 0.7136(13) 0.295(2) 0.022(7) Uiso 1 1 d D . .
C19 C 0.9830(2) 0.76656(11) 0.32088(17) 0.0177(4) Uani 1 1 d . . .
C20 C 0.9958(3) 0.82643(12) 0.2671(2) 0.0292(6) Uani 1 1 d . . .
H20A H 0.9620 0.8194 0.1975 0.044 Uiso 1 1 calc R . .
H20B H 1.0941 0.8393 0.2830 0.044 Uiso 1 1 calc R . .
H20C H 0.9395 0.8587 0.2863 0.044 Uiso 1 1 calc R . .
C21 C 1.0721(3) 0.71700(12) 0.2898(2) 0.0277(5) Uani 1 1 d . . .
H21A H 1.1712 0.7285 0.3115 0.042 Uiso 1 1 calc R . .
H21B H 1.0444 0.7134 0.2194 0.042 Uiso 1 1 calc R . .
H21C H 1.0578 0.6774 0.3185 0.042 Uiso 1 1 calc R . .
C22 C 1.0461(3) 0.77769(14) 0.42867(19) 0.0300(6) Uani 1 1 d . . .
H22A H 1.0028 0.8142 0.4487 0.045 Uiso 1 1 calc R . .
H22B H 1.1473 0.7842 0.4413 0.045 Uiso 1 1 calc R . .
H22C H 1.0285 0.7417 0.4650 0.045 Uiso 1 1 calc R . .
C23 C 0.5511(2) 0.77954(11) 0.44282(17) 0.0191(4) Uani 1 1 d . . .
C24 C 0.6641(3) 0.80975(13) 0.52403(18) 0.0260(5) Uani 1 1 d . . .
H24A H 0.7356 0.7791 0.5530 0.039 Uiso 1 1 calc R . .
H24B H 0.6213 0.8257 0.5732 0.039 Uiso 1 1 calc R . .
H24C H 0.7077 0.8437 0.4977 0.039 Uiso 1 1 calc R . .
C25 C 0.4412(3) 0.82946(12) 0.4024(2) 0.0276(5) Uani 1 1 d . . .
H25A H 0.4029 0.8450 0.4541 0.041 Uiso 1 1 calc R . .
H25B H 0.3655 0.8118 0.3512 0.041 Uiso 1 1 calc R . .
H25C H 0.4852 0.8634 0.3763 0.041 Uiso 1 1 calc R . .
C26 C 0.4824(3) 0.72838(12) 0.48884(19) 0.0276(5) Uani 1 1 d . . .
H26A H 0.4479 0.7459 0.5410 0.041 Uiso 1 1 calc R . .
H26B H 0.5517 0.6963 0.5149 0.041 Uiso 1 1 calc R . .
H26C H 0.4040 0.7104 0.4400 0.041 Uiso 1 1 calc R . .
C27 C 1.0547(3) 0.60382(13) 0.51234(18) 0.0264(5) Uani 1 1 d . . .
H27A H 1.1012 0.6161 0.4622 0.032 Uiso 1 1 calc R . .
H27B H 1.0431 0.5585 0.5104 0.032 Uiso 1 1 calc R . .
C28 C 1.1397(3) 0.62399(14) 0.6098(2) 0.0396(8) Uani 1 1 d . . .
H28A H 1.1850 0.6644 0.6069 0.048 Uiso 1 1 calc R . .
H28B H 1.2121 0.5931 0.6393 0.048 Uiso 1 1 calc R . .
C29 C 1.0262(4) 0.62829(15) 0.6638(2) 0.0445(8) Uani 1 1 d . . .
H29A H 1.0559 0.6554 0.7209 0.053 Uiso 1 1 calc R . .
H29B H 1.0027 0.5871 0.6846 0.053 Uiso 1 1 calc R . .
C30 C 0.9022(3) 0.65612(15) 0.5880(2) 0.0351(7) Uani 1 1 d . . .
H30A H 0.8121 0.6419 0.5981 0.042 Uiso 1 1 calc R . .
H30B H 0.9051 0.7017 0.5908 0.042 Uiso 1 1 calc R . .


_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 O1 2.4297(16) . ?
Yb1 C5 2.674(2) . ?
Yb1 C1 2.687(2) . ?
Yb1 C16 2.708(2) . ?
Yb1 C15 2.722(2) . ?
Yb1 C14 2.745(2) . ?
Yb1 C18 2.751(2) . ?
Yb1 C3 2.752(2) . ?
Yb1 C4 2.780(2) . ?
Yb1 C17 2.780(2) . ?
Yb1 C2 2.794(2) . ?
O1 C27 1.455(3) . ?
O1 C30 1.456(3) . ?
C1 C2 1.374(3) . ?
C2 C3 1.425(3) . ?
C2 C6 1.553(3) . ?
C3 C4 1.423(3) . ?
C4 C5 1.380(3) . ?
C4 C10 1.555(3) . ?
C6 C9 1.533(3) . ?
C6 C8 1.536(3) . ?
C6 C7 1.538(3) . ?
C10 C13 1.533(3) . ?
C10 C11 1.534(3) . ?
C10 C12 1.537(3) . ?
C14 C15 1.382(3) . ?
C15 C16 1.426(3) . ?
C15 C19 1.558(3) . ?
C16 C17 1.425(3) . ?
C17 C18 1.378(3) . ?
C17 C23 1.556(3) . ?
C19 C21 1.531(3) . ?
C19 C22 1.531(3) . ?
C19 C20 1.534(3) . ?
C23 C24 1.535(3) . ?
C23 C25 1.536(3) . ?
C23 C26 1.539(3) . ?
C27 C28 1.498(4) . ?
C28 C29 1.529(5) . ?
C29 C30 1.534(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Yb1 C5 87.55(7) . . ?
O1 Yb1 C1 80.06(6) . . ?
C5 Yb1 C1 73.74(8) . . ?
O1 Yb1 C16 88.49(6) . . ?
C5 Yb1 C16 139.75(7) . . ?
C1 Yb1 C16 144.41(7) . . ?
O1 Yb1 C15 93.17(6) . . ?
C5 Yb1 C15 170.02(7) . . ?
C1 Yb1 C15 116.20(7) . . ?
C16 Yb1 C15 30.44(7) . . ?
O1 Yb1 C14 116.33(7) . . ?
C5 Yb1 C14 154.69(7) . . ?
C1 Yb1 C14 100.92(7) . . ?
C16 Yb1 C14 54.66(7) . . ?
C15 Yb1 C14 29.29(7) . . ?
O1 Yb1 C18 131.75(6) . . ?
C5 Yb1 C18 101.42(7) . . ?
C1 Yb1 C18 148.08(7) . . ?
C16 Yb1 C18 54.57(7) . . ?
C15 Yb1 C18 70.78(7) . . ?
C14 Yb1 C18 69.72(7) . . ?
O1 Yb1 C3 125.89(6) . . ?
C5 Yb1 C3 55.04(7) . . ?
C1 Yb1 C3 54.63(7) . . ?
C16 Yb1 C3 145.55(6) . . ?
C15 Yb1 C3 130.58(7) . . ?
C14 Yb1 C3 101.30(7) . . ?
C18 Yb1 C3 96.19(7) . . ?
O1 Yb1 C4 115.18(6) . . ?
C5 Yb1 C4 29.23(7) . . ?
C1 Yb1 C4 71.56(7) . . ?
C16 Yb1 C4 142.46(6) . . ?
C15 Yb1 C4 151.64(6) . . ?
C14 Yb1 C4 125.46(7) . . ?
C18 Yb1 C4 88.87(7) . . ?
C3 Yb1 C4 29.82(7) . . ?
O1 Yb1 C17 104.58(6) . . ?
C5 Yb1 C17 114.12(7) . . ?
C1 Yb1 C17 170.73(7) . . ?
C16 Yb1 C17 30.05(6) . . ?
C15 Yb1 C17 56.08(7) . . ?
C14 Yb1 C17 69.86(7) . . ?
C18 Yb1 C17 28.84(7) . . ?
C3 Yb1 C17 124.91(6) . . ?
C4 Yb1 C17 112.61(6) . . ?
O1 Yb1 C2 108.77(6) . . ?
C5 Yb1 C2 71.97(7) . . ?
C1 Yb1 C2 28.96(6) . . ?
C16 Yb1 C2 145.95(7) . . ?
C15 Yb1 C2 117.01(7) . . ?
C14 Yb1 C2 91.30(7) . . ?
C18 Yb1 C2 119.15(7) . . ?
C3 Yb1 C2 29.77(6) . . ?
C4 Yb1 C2 55.74(6) . . ?
C17 Yb1 C2 146.38(6) . . ?
C27 O1 C30 109.08(19) . . ?
C27 O1 Yb1 128.57(14) . . ?
C30 O1 Yb1 121.99(16) . . ?
C2 C1 Yb1 79.82(13) . . ?
C1 C2 C3 126.2(2) . . ?
C1 C2 C6 118.84(19) . . ?
C3 C2 C6 114.97(18) . . ?
C1 C2 Yb1 71.22(13) . . ?
C3 C2 Yb1 73.50(13) . . ?
C6 C2 Yb1 132.29(15) . . ?
C4 C3 C2 132.3(2) . . ?
C4 C3 Yb1 76.17(13) . . ?
C2 C3 Yb1 76.74(12) . . ?
C5 C4 C3 126.9(2) . . ?
C5 C4 C10 118.4(2) . . ?
C3 C4 C10 114.67(19) . . ?
C5 C4 Yb1 71.13(13) . . ?
C3 C4 Yb1 74.01(12) . . ?
C10 C4 Yb1 132.36(14) . . ?
C4 C5 Yb1 79.64(14) . . ?
C9 C6 C8 108.3(2) . . ?
C9 C6 C7 109.30(19) . . ?
C8 C6 C7 106.5(2) . . ?
C9 C6 C2 106.88(19) . . ?
C8 C6 C2 112.85(18) . . ?
C7 C6 C2 112.95(18) . . ?
C13 C10 C11 106.7(2) . . ?
C13 C10 C12 109.3(2) . . ?
C11 C10 C12 108.1(2) . . ?
C13 C10 C4 113.47(19) . . ?
C11 C10 C4 112.87(19) . . ?
C12 C10 C4 106.30(19) . . ?
C15 C14 Yb1 74.44(13) . . ?
C14 C15 C16 126.1(2) . . ?
C14 C15 C19 117.0(2) . . ?
C16 C15 C19 116.88(19) . . ?
C14 C15 Yb1 76.27(14) . . ?
C16 C15 Yb1 74.24(13) . . ?
C19 C15 Yb1 123.04(14) . . ?
C17 C16 C15 130.3(2) . . ?
C17 C16 Yb1 77.75(13) . . ?
C15 C16 Yb1 75.31(13) . . ?
C18 C17 C16 126.6(2) . . ?
C18 C17 C23 115.9(2) . . ?
C16 C17 C23 117.47(19) . . ?
C18 C17 Yb1 74.43(13) . . ?
C16 C17 Yb1 72.20(12) . . ?
C23 C17 Yb1 127.87(14) . . ?
C17 C18 Yb1 76.73(13) . . ?
C21 C19 C22 107.2(2) . . ?
C21 C19 C20 108.4(2) . . ?
C22 C19 C20 108.2(2) . . ?
C21 C19 C15 111.54(19) . . ?
C22 C19 C15 113.87(19) . . ?
C20 C19 C15 107.52(19) . . ?
C24 C23 C25 106.7(2) . . ?
C24 C23 C26 107.2(2) . . ?
C25 C23 C26 108.8(2) . . ?
C24 C23 C17 114.68(19) . . ?
C25 C23 C17 108.48(19) . . ?
C26 C23 C17 110.75(19) . . ?
O1 C27 C28 106.4(2) . . ?
C27 C28 C29 100.8(2) . . ?
C28 C29 C30 102.7(2) . . ?
O1 C30 C29 104.7(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 Yb1 O1 C27 97.8(2) . . . . ?
C1 Yb1 O1 C27 23.9(2) . . . . ?
C16 Yb1 O1 C27 -122.3(2) . . . . ?
C15 Yb1 O1 C27 -92.2(2) . . . . ?
C14 Yb1 O1 C27 -73.5(2) . . . . ?
C18 Yb1 O1 C27 -159.09(18) . . . . ?
C3 Yb1 O1 C27 55.4(2) . . . . ?
C4 Yb1 O1 C27 87.9(2) . . . . ?
C17 Yb1 O1 C27 -147.93(19) . . . . ?
C2 Yb1 O1 C27 27.7(2) . . . . ?
C5 Yb1 O1 C30 -74.6(2) . . . . ?
C1 Yb1 O1 C30 -148.5(2) . . . . ?
C16 Yb1 O1 C30 65.4(2) . . . . ?
C15 Yb1 O1 C30 95.5(2) . . . . ?
C14 Yb1 O1 C30 114.2(2) . . . . ?
C18 Yb1 O1 C30 28.6(2) . . . . ?
C3 Yb1 O1 C30 -116.95(19) . . . . ?
C4 Yb1 O1 C30 -84.4(2) . . . . ?
C17 Yb1 O1 C30 39.7(2) . . . . ?
C2 Yb1 O1 C30 -144.60(19) . . . . ?
O1 Yb1 C1 C2 172.37(15) . . . . ?
C5 Yb1 C1 C2 82.03(14) . . . . ?
C16 Yb1 C1 C2 -114.54(15) . . . . ?
C15 Yb1 C1 C2 -98.98(14) . . . . ?
C14 Yb1 C1 C2 -72.49(14) . . . . ?
C18 Yb1 C1 C2 -3.5(2) . . . . ?
C3 Yb1 C1 C2 23.69(13) . . . . ?
C4 Yb1 C1 C2 51.45(14) . . . . ?
Yb1 C1 C2 C3 -51.6(2) . . . . ?
Yb1 C1 C2 C6 128.61(19) . . . . ?
O1 Yb1 C2 C1 -7.94(15) . . . . ?
C5 Yb1 C2 C1 -88.84(15) . . . . ?
C16 Yb1 C2 C1 109.00(16) . . . . ?
C15 Yb1 C2 C1 95.88(15) . . . . ?
C14 Yb1 C2 C1 110.50(14) . . . . ?
C18 Yb1 C2 C1 177.90(13) . . . . ?
C3 Yb1 C2 C1 -138.7(2) . . . . ?
C4 Yb1 C2 C1 -116.14(16) . . . . ?
C17 Yb1 C2 C1 164.50(14) . . . . ?
O1 Yb1 C2 C3 130.77(13) . . . . ?
C5 Yb1 C2 C3 49.86(13) . . . . ?
C1 Yb1 C2 C3 138.7(2) . . . . ?
C16 Yb1 C2 C3 -112.30(15) . . . . ?
C15 Yb1 C2 C3 -125.42(13) . . . . ?
C14 Yb1 C2 C3 -110.79(13) . . . . ?
C18 Yb1 C2 C3 -43.40(15) . . . . ?
C4 Yb1 C2 C3 22.57(12) . . . . ?
C17 Yb1 C2 C3 -56.80(18) . . . . ?
O1 Yb1 C2 C6 -120.23(18) . . . . ?
C5 Yb1 C2 C6 158.9(2) . . . . ?
C1 Yb1 C2 C6 -112.3(2) . . . . ?
C16 Yb1 C2 C6 -3.3(2) . . . . ?
C15 Yb1 C2 C6 -16.4(2) . . . . ?
C14 Yb1 C2 C6 -1.79(19) . . . . ?
C18 Yb1 C2 C6 65.6(2) . . . . ?
C3 Yb1 C2 C6 109.0(2) . . . . ?
C4 Yb1 C2 C6 131.6(2) . . . . ?
C17 Yb1 C2 C6 52.2(2) . . . . ?
C1 C2 C3 C4 -6.1(4) . . . . ?
C6 C2 C3 C4 173.6(2) . . . . ?
Yb1 C2 C3 C4 -56.9(2) . . . . ?
C1 C2 C3 Yb1 50.7(2) . . . . ?
C6 C2 C3 Yb1 -129.50(18) . . . . ?
O1 Yb1 C3 C4 78.09(14) . . . . ?
C5 Yb1 C3 C4 22.86(12) . . . . ?
C1 Yb1 C3 C4 117.29(15) . . . . ?
C16 Yb1 C3 C4 -105.98(15) . . . . ?
C15 Yb1 C3 C4 -146.69(12) . . . . ?
C14 Yb1 C3 C4 -147.25(13) . . . . ?
C18 Yb1 C3 C4 -76.76(13) . . . . ?
C17 Yb1 C3 C4 -74.03(14) . . . . ?
C2 Yb1 C3 C4 140.4(2) . . . . ?
O1 Yb1 C3 C2 -62.27(15) . . . . ?
C5 Yb1 C3 C2 -117.50(15) . . . . ?
C1 Yb1 C3 C2 -23.07(12) . . . . ?
C16 Yb1 C3 C2 113.65(15) . . . . ?
C15 Yb1 C3 C2 72.95(15) . . . . ?
C14 Yb1 C3 C2 72.38(13) . . . . ?
C18 Yb1 C3 C2 142.87(13) . . . . ?
C4 Yb1 C3 C2 -140.4(2) . . . . ?
C17 Yb1 C3 C2 145.60(12) . . . . ?
C2 C3 C4 C5 6.6(4) . . . . ?
Yb1 C3 C4 C5 -50.5(2) . . . . ?
C2 C3 C4 C10 -173.2(2) . . . . ?
Yb1 C3 C4 C10 129.76(17) . . . . ?
C2 C3 C4 Yb1 57.1(2) . . . . ?
O1 Yb1 C4 C5 20.46(16) . . . . ?
C1 Yb1 C4 C5 89.49(15) . . . . ?
C16 Yb1 C4 C5 -103.87(16) . . . . ?
C15 Yb1 C4 C5 -159.27(15) . . . . ?
C14 Yb1 C4 C5 179.94(14) . . . . ?
C18 Yb1 C4 C5 -116.15(15) . . . . ?
C3 Yb1 C4 C5 139.3(2) . . . . ?
C17 Yb1 C4 C5 -99.34(14) . . . . ?
C2 Yb1 C4 C5 116.77(16) . . . . ?
O1 Yb1 C4 C3 -118.84(12) . . . . ?
C5 Yb1 C4 C3 -139.3(2) . . . . ?
C1 Yb1 C4 C3 -49.81(13) . . . . ?
C16 Yb1 C4 C3 116.82(14) . . . . ?
C15 Yb1 C4 C3 61.43(19) . . . . ?
C14 Yb1 C4 C3 40.64(15) . . . . ?
C18 Yb1 C4 C3 104.55(13) . . . . ?
C17 Yb1 C4 C3 121.35(13) . . . . ?
C2 Yb1 C4 C3 -22.53(12) . . . . ?
O1 Yb1 C4 C10 132.12(19) . . . . ?
C5 Yb1 C4 C10 111.7(3) . . . . ?
C1 Yb1 C4 C10 -158.8(2) . . . . ?
C16 Yb1 C4 C10 7.8(3) . . . . ?
C15 Yb1 C4 C10 -47.6(3) . . . . ?
C14 Yb1 C4 C10 -68.4(2) . . . . ?
C18 Yb1 C4 C10 -4.5(2) . . . . ?
C3 Yb1 C4 C10 -109.0(2) . . . . ?
C17 Yb1 C4 C10 12.3(2) . . . . ?
C2 Yb1 C4 C10 -131.6(2) . . . . ?
C3 C4 C5 Yb1 51.6(2) . . . . ?
C10 C4 C5 Yb1 -128.66(19) . . . . ?
O1 Yb1 C5 C4 -161.54(14) . . . . ?
C1 Yb1 C5 C4 -81.18(14) . . . . ?
C16 Yb1 C5 C4 113.70(15) . . . . ?
C14 Yb1 C5 C4 -0.1(3) . . . . ?
C18 Yb1 C5 C4 66.29(15) . . . . ?
C3 Yb1 C5 C4 -23.31(13) . . . . ?
C17 Yb1 C5 C4 93.58(14) . . . . ?
C2 Yb1 C5 C4 -50.89(14) . . . . ?
C1 C2 C6 C9 106.4(2) . . . . ?
C3 C2 C6 C9 -73.4(2) . . . . ?
Yb1 C2 C6 C9 -163.42(16) . . . . ?
C1 C2 C6 C8 -12.5(3) . . . . ?
C3 C2 C6 C8 167.7(2) . . . . ?
Yb1 C2 C6 C8 77.7(3) . . . . ?
C1 C2 C6 C7 -133.4(2) . . . . ?
C3 C2 C6 C7 46.8(3) . . . . ?
Yb1 C2 C6 C7 -43.2(3) . . . . ?
C5 C4 C10 C13 142.4(2) . . . . ?
C3 C4 C10 C13 -37.9(3) . . . . ?
Yb1 C4 C10 C13 52.6(3) . . . . ?
C5 C4 C10 C11 20.8(3) . . . . ?
C3 C4 C10 C11 -159.4(2) . . . . ?
Yb1 C4 C10 C11 -68.9(3) . . . . ?
C5 C4 C10 C12 -97.5(3) . . . . ?
C3 C4 C10 C12 82.3(3) . . . . ?
Yb1 C4 C10 C12 172.78(18) . . . . ?
O1 Yb1 C14 C15 -40.89(15) . . . . ?
C5 Yb1 C14 C15 159.91(16) . . . . ?
C1 Yb1 C14 C15 -125.11(14) . . . . ?
C16 Yb1 C14 C15 26.34(13) . . . . ?
C18 Yb1 C14 C15 86.64(14) . . . . ?
C3 Yb1 C14 C15 179.12(13) . . . . ?
C4 Yb1 C14 C15 159.84(12) . . . . ?
C17 Yb1 C14 C15 55.86(14) . . . . ?
C2 Yb1 C14 C15 -152.63(14) . . . . ?
Yb1 C14 C15 C16 -58.4(2) . . . . ?
Yb1 C14 C15 C19 120.36(18) . . . . ?
O1 Yb1 C15 C14 144.01(14) . . . . ?
C1 Yb1 C15 C14 63.53(15) . . . . ?
C16 Yb1 C15 C14 -134.4(2) . . . . ?
C18 Yb1 C15 C14 -82.60(14) . . . . ?
C3 Yb1 C15 C14 -1.13(17) . . . . ?
C4 Yb1 C15 C14 -36.2(2) . . . . ?
C17 Yb1 C15 C14 -110.53(15) . . . . ?
C2 Yb1 C15 C14 31.06(15) . . . . ?
O1 Yb1 C15 C16 -81.58(12) . . . . ?
C1 Yb1 C15 C16 -162.06(12) . . . . ?
C14 Yb1 C15 C16 134.4(2) . . . . ?
C18 Yb1 C15 C16 51.81(12) . . . . ?
C3 Yb1 C15 C16 133.28(12) . . . . ?
C4 Yb1 C15 C16 98.18(17) . . . . ?
C17 Yb1 C15 C16 23.88(12) . . . . ?
C2 Yb1 C15 C16 165.47(12) . . . . ?
O1 Yb1 C15 C19 30.56(17) . . . . ?
C1 Yb1 C15 C19 -49.91(18) . . . . ?
C16 Yb1 C15 C19 112.1(2) . . . . ?
C14 Yb1 C15 C19 -113.4(2) . . . . ?
C18 Yb1 C15 C19 163.96(18) . . . . ?
C3 Yb1 C15 C19 -114.58(16) . . . . ?
C4 Yb1 C15 C19 -149.68(16) . . . . ?
C17 Yb1 C15 C19 136.02(19) . . . . ?
C2 Yb1 C15 C19 -82.39(17) . . . . ?
C14 C15 C16 C17 -0.1(4) . . . . ?
C19 C15 C16 C17 -178.8(2) . . . . ?
Yb1 C15 C16 C17 -59.3(2) . . . . ?
C14 C15 C16 Yb1 59.2(2) . . . . ?
C19 C15 C16 Yb1 -119.48(18) . . . . ?
O1 Yb1 C16 C17 -123.25(13) . . . . ?
C5 Yb1 C16 C17 -38.84(18) . . . . ?
C1 Yb1 C16 C17 166.23(13) . . . . ?
C15 Yb1 C16 C17 137.9(2) . . . . ?
C14 Yb1 C16 C17 112.51(15) . . . . ?
C18 Yb1 C16 C17 23.49(12) . . . . ?
C3 Yb1 C16 C17 60.05(18) . . . . ?
C4 Yb1 C16 C17 8.37(18) . . . . ?
C2 Yb1 C16 C17 114.35(14) . . . . ?
O1 Yb1 C16 C15 98.87(13) . . . . ?
C5 Yb1 C16 C15 -176.71(12) . . . . ?
C1 Yb1 C16 C15 28.36(18) . . . . ?
C14 Yb1 C16 C15 -25.36(12) . . . . ?
C18 Yb1 C16 C15 -114.38(15) . . . . ?
C3 Yb1 C16 C15 -77.83(16) . . . . ?
C4 Yb1 C16 C15 -129.51(13) . . . . ?
C17 Yb1 C16 C15 -137.9(2) . . . . ?
C2 Yb1 C16 C15 -23.52(18) . . . . ?
C15 C16 C17 C18 4.5(4) . . . . ?
Yb1 C16 C17 C18 -53.9(2) . . . . ?
C15 C16 C17 C23 -177.6(2) . . . . ?
Yb1 C16 C17 C23 124.04(18) . . . . ?
C15 C16 C17 Yb1 58.3(2) . . . . ?
O1 Yb1 C17 C18 -162.59(14) . . . . ?
C5 Yb1 C17 C18 -68.69(15) . . . . ?
C16 Yb1 C17 C18 137.7(2) . . . . ?
C15 Yb1 C17 C18 113.49(16) . . . . ?
C14 Yb1 C17 C18 84.29(15) . . . . ?
C3 Yb1 C17 C18 -5.63(17) . . . . ?
C4 Yb1 C17 C18 -36.82(15) . . . . ?
C2 Yb1 C17 C18 24.8(2) . . . . ?
O1 Yb1 C17 C16 59.74(13) . . . . ?
C5 Yb1 C17 C16 153.64(13) . . . . ?
C15 Yb1 C17 C16 -24.18(12) . . . . ?
C14 Yb1 C17 C16 -53.38(13) . . . . ?
C18 Yb1 C17 C16 -137.7(2) . . . . ?
C3 Yb1 C17 C16 -143.30(12) . . . . ?
C4 Yb1 C17 C16 -174.49(12) . . . . ?
C2 Yb1 C17 C16 -112.86(15) . . . . ?
O1 Yb1 C17 C23 -51.61(19) . . . . ?
C5 Yb1 C17 C23 42.3(2) . . . . ?
C16 Yb1 C17 C23 -111.4(2) . . . . ?
C15 Yb1 C17 C23 -135.5(2) . . . . ?
C14 Yb1 C17 C23 -164.7(2) . . . . ?
C18 Yb1 C17 C23 111.0(2) . . . . ?
C3 Yb1 C17 C23 105.35(18) . . . . ?
C4 Yb1 C17 C23 74.16(19) . . . . ?
C2 Yb1 C17 C23 135.79(17) . . . . ?
C16 C17 C18 Yb1 53.0(2) . . . . ?
C23 C17 C18 Yb1 -124.97(18) . . . . ?
O1 Yb1 C18 C17 22.84(18) . . . . ?
C5 Yb1 C18 C17 119.84(14) . . . . ?
C1 Yb1 C18 C17 -162.65(14) . . . . ?
C16 Yb1 C18 C17 -24.45(13) . . . . ?
C15 Yb1 C18 C17 -53.71(14) . . . . ?
C14 Yb1 C18 C17 -84.85(14) . . . . ?
C3 Yb1 C18 C17 175.36(14) . . . . ?
C4 Yb1 C18 C17 146.40(14) . . . . ?
C2 Yb1 C18 C17 -164.57(13) . . . . ?
C14 C15 C19 C21 -36.4(3) . . . . ?
C16 C15 C19 C21 142.4(2) . . . . ?
Yb1 C15 C19 C21 54.4(2) . . . . ?
C14 C15 C19 C22 -157.8(2) . . . . ?
C16 C15 C19 C22 21.0(3) . . . . ?
Yb1 C15 C19 C22 -67.1(2) . . . . ?
C14 C15 C19 C20 82.3(3) . . . . ?
C16 C15 C19 C20 -98.8(2) . . . . ?
Yb1 C15 C19 C20 173.08(16) . . . . ?
C18 C17 C23 C24 173.1(2) . . . . ?
C16 C17 C23 C24 -5.0(3) . . . . ?
Yb1 C17 C23 C24 83.1(2) . . . . ?
C18 C17 C23 C25 -67.7(3) . . . . ?
C16 C17 C23 C25 114.2(2) . . . . ?
Yb1 C17 C23 C25 -157.69(16) . . . . ?
C18 C17 C23 C26 51.6(3) . . . . ?
C16 C17 C23 C26 -126.5(2) . . . . ?
Yb1 C17 C23 C26 -38.3(3) . . . . ?
C30 O1 C27 C28 -17.0(3) . . . . ?
Yb1 O1 C27 C28 169.86(18) . . . . ?
O1 C27 C28 C29 35.2(3) . . . . ?
C27 C28 C29 C30 -39.6(3) . . . . ?
C27 O1 C30 C29 -8.8(3) . . . . ?
Yb1 O1 C30 C29 164.90(19) . . . . ?
C28 C29 C30 O1 30.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        30.03
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.789
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.104


#=============================================================================
#  end of cif data for "MR61" (compound 2-Yb)
#=============================================================================
####################################################################### 
# 
# 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_ra04fr
_database_code_depnum_ccdc_archive 'CCDC 1855362'
_audit_update_record             
;
2018-07-12 deposited with the CCDC.
2018-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H82 O2 Tb2'
_chemical_formula_weight         996.97

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'
Tb Tb -0.1723 4.1537 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

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

_cell_length_a                   10.1015(3)
_cell_length_b                   20.1033(6)
_cell_length_c                   22.8992(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4650.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    23360
_cell_measurement_theta_min      2.4060
_cell_measurement_theta_max      27.2160

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2040
_exptl_absorpt_coefficient_mu    3.050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.82668
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1419
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            240759
_diffrn_reflns_av_R_equivalents  0.1225
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         28.28
_reflns_number_total             11535
_reflns_number_gt                10246
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97

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

 The t-butyl group at C23 is disordered over two positions. The THF at O2
 is also disordered over two positions; the O2 and C44 sites are common
 to both. Appropriate restraints were employed to improve refinement
 stability, but the dimensions of disordered groups should always be
 interpreted with caution.

 CH and CH2 hydrogen atoms of the pentadienyl ligands were refined freely,
 but with C-H distance restraints (SADI) for chemically equivalent
 hydrogens.

 The compound crystallizes by accident in a chiral (Sohncke) space group;
 it is not enantiomerically pure.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0343P)²+6.0252P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.034(11)
_chemical_absolute_configuration .
_refine_ls_number_reflns         11535
_refine_ls_number_parameters     548
_refine_ls_number_restraints     89
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0747
_refine_ls_wR_factor_gt          0.0703
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.26966(2) 0.469199(12) 0.453553(9) 0.01202(5) Uani 1 1 d . . .
Tb2 Tb 0.39208(2) 0.532815(12) 0.336526(9) 0.01154(5) Uani 1 1 d . B .
C1 C 0.4552(5) 0.4303(2) 0.3961(2) 0.0131(9) Uani 1 1 d D . .
H1 H 0.544(3) 0.429(3) 0.398(2) 0.019(15) Uiso 1 1 d D . .
C2 C 0.3933(5) 0.3687(2) 0.40156(19) 0.0137(9) Uani 1 1 d . . .
C3 C 0.2540(5) 0.3600(2) 0.3947(2) 0.0165(10) Uani 1 1 d D . .
H3 H 0.224(5) 0.3201(19) 0.407(2) 0.009(12) Uiso 1 1 d D . .
C4 C 0.1624(5) 0.4019(2) 0.3626(2) 0.0128(9) Uani 1 1 d . . .
C5 C 0.1862(4) 0.4682(3) 0.35395(18) 0.0139(9) Uani 1 1 d D . .
H5 H 0.119(4) 0.485(2) 0.334(2) 0.020(14) Uiso 1 1 d D . .
C6 C 0.4677(5) 0.3041(2) 0.4208(2) 0.0167(10) Uani 1 1 d . . .
C7 C 0.6158(6) 0.3144(3) 0.4286(3) 0.0298(13) Uani 1 1 d . . .
H7A H 0.6313 0.3463 0.4603 0.045 Uiso 1 1 calc R . .
H7B H 0.6538 0.3318 0.3923 0.045 Uiso 1 1 calc R . .
H7C H 0.6578 0.2719 0.4383 0.045 Uiso 1 1 calc R . .
C8 C 0.4136(6) 0.2772(3) 0.4787(2) 0.0262(13) Uani 1 1 d . . .
H8A H 0.4254 0.3108 0.5093 0.039 Uiso 1 1 calc R . .
H8B H 0.4616 0.2367 0.4894 0.039 Uiso 1 1 calc R . .
H8C H 0.3192 0.2671 0.4743 0.039 Uiso 1 1 calc R . .
C9 C 0.4486(6) 0.2501(2) 0.3739(2) 0.0222(11) Uani 1 1 d . . .
H9A H 0.4985 0.2102 0.3849 0.033 Uiso 1 1 calc R . .
H9B H 0.4808 0.2666 0.3362 0.033 Uiso 1 1 calc R . .
H9C H 0.3544 0.2390 0.3707 0.033 Uiso 1 1 calc R . .
C10 C 0.0382(5) 0.3652(2) 0.3396(2) 0.0163(10) Uani 1 1 d . . .
C11 C -0.0740(5) 0.4128(3) 0.3235(3) 0.0266(13) Uani 1 1 d . . .
H11A H -0.1503 0.3872 0.3096 0.040 Uiso 1 1 calc R . .
H11B H -0.0441 0.4430 0.2927 0.040 Uiso 1 1 calc R . .
H11C H -0.0995 0.4386 0.3580 0.040 Uiso 1 1 calc R . .
C12 C 0.0807(6) 0.3284(3) 0.2836(2) 0.0254(12) Uani 1 1 d . . .
H12A H 0.1163 0.3605 0.2554 0.038 Uiso 1 1 calc R . .
H12B H 0.0039 0.3058 0.2665 0.038 Uiso 1 1 calc R . .
H12C H 0.1488 0.2955 0.2932 0.038 Uiso 1 1 calc R . .
C13 C -0.0203(5) 0.3135(3) 0.3815(2) 0.0221(11) Uani 1 1 d . . .
H13A H 0.0446 0.2780 0.3882 0.033 Uiso 1 1 calc R . .
H13B H -0.1007 0.2944 0.3643 0.033 Uiso 1 1 calc R . .
H13C H -0.0421 0.3348 0.4187 0.033 Uiso 1 1 calc R . .
C14 C 0.4080(5) 0.4467(2) 0.5562(2) 0.0182(10) Uani 1 1 d D . .
H14A H 0.500(3) 0.450(2) 0.561(2) 0.008(13) Uiso 1 1 d D . .
H14B H 0.369(5) 0.4049(16) 0.559(2) 0.009 Uiso 1 1 d D . .
C15 C 0.3364(5) 0.5025(2) 0.5684(2) 0.0152(10) Uani 1 1 d . . .
C16 C 0.1973(5) 0.5100(2) 0.5602(2) 0.0146(10) Uani 1 1 d D . .
H16 H 0.164(5) 0.549(2) 0.572(2) 0.018 Uiso 1 1 d D . .
C17 C 0.0968(4) 0.4629(2) 0.54497(19) 0.0173(9) Uani 1 1 d . A .
C18 C 0.1195(5) 0.3960(3) 0.5326(2) 0.0186(10) Uani 1 1 d D . .
H18A H 0.197(3) 0.375(2) 0.544(2) 0.017(14) Uiso 1 1 d D . .
H18B H 0.048(4) 0.370(2) 0.520(2) 0.012(13) Uiso 1 1 d D . .
C19 C 0.4176(5) 0.5639(2) 0.5907(2) 0.0186(11) Uani 1 1 d . . .
C20 C 0.5348(5) 0.5794(3) 0.5503(2) 0.0246(12) Uani 1 1 d . . .
H20A H 0.5889 0.6147 0.5676 0.037 Uiso 1 1 calc R . .
H20B H 0.5015 0.5940 0.5122 0.037 Uiso 1 1 calc R . .
H20C H 0.5887 0.5392 0.5453 0.037 Uiso 1 1 calc R . .
C21 C 0.3368(6) 0.6277(2) 0.5966(3) 0.0242(12) Uani 1 1 d . . .
H21A H 0.2967 0.6387 0.5588 0.036 Uiso 1 1 calc R . .
H21B H 0.3948 0.6641 0.6090 0.036 Uiso 1 1 calc R . .
H21C H 0.2669 0.6212 0.6257 0.036 Uiso 1 1 calc R . .
C22 C 0.4712(6) 0.5454(3) 0.6513(2) 0.0249(12) Uani 1 1 d . . .
H22A H 0.5236 0.5825 0.6668 0.037 Uiso 1 1 calc R . .
H22B H 0.5271 0.5058 0.6482 0.037 Uiso 1 1 calc R . .
H22C H 0.3970 0.5363 0.6777 0.037 Uiso 1 1 calc R . .
C23 C -0.0458(5) 0.4901(2) 0.5388(2) 0.0205(11) Uani 1 1 d D . .
C24 C -0.0511(6) 0.5483(3) 0.4952(3) 0.0316(18) Uani 0.895(9) 1 d PD A 1
H24A H -0.1412 0.5662 0.4938 0.047 Uiso 0.895(9) 1 calc PR A 1
H24B H -0.0257 0.5324 0.4563 0.047 Uiso 0.895(9) 1 calc PR A 1
H24C H 0.0103 0.5833 0.5077 0.047 Uiso 0.895(9) 1 calc PR A 1
C25 C -0.1459(6) 0.4381(3) 0.5169(3) 0.0335(18) Uani 0.895(9) 1 d PDU A 1
H25A H -0.2333 0.4588 0.5129 0.050 Uiso 0.895(9) 1 calc PR A 1
H25B H -0.1511 0.4014 0.5449 0.050 Uiso 0.895(9) 1 calc PR A 1
H25C H -0.1172 0.4211 0.4788 0.050 Uiso 0.895(9) 1 calc PR A 1
C26 C -0.0927(6) 0.5144(4) 0.5984(3) 0.036(2) Uani 0.895(9) 1 d PD A 1
H26A H -0.0848 0.4782 0.6269 0.054 Uiso 0.895(9) 1 calc PR A 1
H26B H -0.1853 0.5285 0.5957 0.054 Uiso 0.895(9) 1 calc PR A 1
H26C H -0.0380 0.5521 0.6109 0.054 Uiso 0.895(9) 1 calc PR A 1
C24' C -0.119(5) 0.460(2) 0.4872(15) 0.041(13) Uiso 0.105(9) 1 d PDU A 2
H24D H -0.0700 0.4705 0.4512 0.062 Uiso 0.105(9) 1 calc PR A 2
H24E H -0.2076 0.4796 0.4849 0.062 Uiso 0.105(9) 1 calc PR A 2
H24F H -0.1250 0.4122 0.4920 0.062 Uiso 0.105(9) 1 calc PR A 2
C25' C -0.108(4) 0.4625(19) 0.5956(11) 0.015(10) Uiso 0.105(9) 1 d PD A 2
H25D H -0.1600 0.4227 0.5866 0.022 Uiso 0.105(9) 1 calc PR A 2
H25E H -0.1657 0.4963 0.6130 0.022 Uiso 0.105(9) 1 calc PR A 2
H25F H -0.0376 0.4510 0.6233 0.022 Uiso 0.105(9) 1 calc PR A 2
C26' C -0.057(4) 0.5658(8) 0.5424(18) 0.014(10) Uiso 0.105(9) 1 d PD A 2
H26D H -0.0987 0.5827 0.5068 0.020 Uiso 0.105(9) 1 calc PR A 2
H26E H 0.0317 0.5851 0.5464 0.020 Uiso 0.105(9) 1 calc PR A 2
H26F H -0.1107 0.5780 0.5763 0.020 Uiso 0.105(9) 1 calc PR A 2
C27 C 0.6129(5) 0.5618(2) 0.3918(2) 0.0144(9) Uani 1 1 d D . .
H27A H 0.696(3) 0.542(3) 0.386(3) 0.035(17) Uiso 1 1 d D . .
H27B H 0.553(5) 0.542(3) 0.418(2) 0.042 Uiso 1 1 d D . .
C28 C 0.5904(5) 0.6202(2) 0.3627(2) 0.0160(10) Uani 1 1 d . . .
C29 C 0.4645(5) 0.6531(2) 0.3604(2) 0.0157(10) Uani 1 1 d D . .
H29 H 0.468(6) 0.690(2) 0.339(2) 0.028(16) Uiso 1 1 d D . .
C30 C 0.3494(5) 0.6460(2) 0.3988(2) 0.0153(10) Uani 1 1 d . . .
C31 C 0.3101(5) 0.5869(2) 0.4236(2) 0.0145(10) Uani 1 1 d D . .
H31 H 0.254(5) 0.594(3) 0.4526(19) 0.017 Uiso 1 1 d D . .
C32 C 0.7016(5) 0.6517(2) 0.3258(2) 0.0178(10) Uani 1 1 d . . .
C33 C 0.8288(5) 0.6110(3) 0.3257(3) 0.0278(13) Uani 1 1 d . . .
H33A H 0.8606 0.6057 0.3659 0.042 Uiso 1 1 calc R . .
H33B H 0.8962 0.6339 0.3024 0.042 Uiso 1 1 calc R . .
H33C H 0.8113 0.5671 0.3088 0.042 Uiso 1 1 calc R . .
C34 C 0.6587(6) 0.6597(3) 0.2617(2) 0.0294(13) Uani 1 1 d . . .
H34A H 0.7284 0.6826 0.2398 0.044 Uiso 1 1 calc R . .
H34B H 0.5768 0.6858 0.2599 0.044 Uiso 1 1 calc R . .
H34C H 0.6434 0.6157 0.2445 0.044 Uiso 1 1 calc R . .
C35 C 0.7363(6) 0.7197(2) 0.3517(3) 0.0263(12) Uani 1 1 d . . .
H35A H 0.7711 0.7138 0.3913 0.040 Uiso 1 1 calc R . .
H35B H 0.6567 0.7475 0.3531 0.040 Uiso 1 1 calc R . .
H35C H 0.8034 0.7413 0.3273 0.040 Uiso 1 1 calc R . .
C36 C 0.2722(5) 0.7130(2) 0.4081(2) 0.0169(10) Uani 1 1 d . . .
C37 C 0.2325(6) 0.7453(3) 0.3501(2) 0.0249(12) Uani 1 1 d . . .
H37A H 0.1920 0.7887 0.3577 0.037 Uiso 1 1 calc R . .
H37B H 0.1688 0.7167 0.3299 0.037 Uiso 1 1 calc R . .
H37C H 0.3113 0.7511 0.3257 0.037 Uiso 1 1 calc R . .
C38 C 0.3649(6) 0.7606(3) 0.4415(3) 0.0293(13) Uani 1 1 d . . .
H38A H 0.3894 0.7406 0.4790 0.044 Uiso 1 1 calc R . .
H38B H 0.3193 0.8029 0.4484 0.044 Uiso 1 1 calc R . .
H38C H 0.4449 0.7686 0.4183 0.044 Uiso 1 1 calc R . .
C39 C 0.1454(5) 0.7051(3) 0.4436(3) 0.0274(13) Uani 1 1 d . . .
H39A H 0.0846 0.6753 0.4229 0.041 Uiso 1 1 calc R . .
H39B H 0.1034 0.7486 0.4487 0.041 Uiso 1 1 calc R . .
H39C H 0.1668 0.6862 0.4819 0.041 Uiso 1 1 calc R . .
O1 O 0.2732(4) 0.57265(17) 0.24959(15) 0.0206(8) Uani 1 1 d . . .
C40 C 0.1354(5) 0.5948(3) 0.2549(2) 0.0186(10) Uani 1 1 d . . .
H40A H 0.1197 0.6145 0.2940 0.022 Uiso 1 1 calc R . .
H40B H 0.0741 0.5569 0.2496 0.022 Uiso 1 1 calc R . .
C41 C 0.1141(6) 0.6467(3) 0.2073(2) 0.0265(12) Uani 1 1 d . . .
H41A H 0.0654 0.6857 0.2226 0.032 Uiso 1 1 calc R . .
H41B H 0.0643 0.6277 0.1740 0.032 Uiso 1 1 calc R . .
C42 C 0.2545(6) 0.6657(2) 0.1893(2) 0.0250(12) Uani 1 1 d . . .
H42A H 0.2576 0.6814 0.1483 0.030 Uiso 1 1 calc R . .
H42B H 0.2917 0.7003 0.2152 0.030 Uiso 1 1 calc R . .
C43 C 0.3258(5) 0.6003(3) 0.1964(2) 0.0223(11) Uani 1 1 d . . .
H43A H 0.3080 0.5706 0.1629 0.027 Uiso 1 1 calc R . .
H43B H 0.4225 0.6074 0.1996 0.027 Uiso 1 1 calc R . .
O2 O 0.4933(3) 0.47624(18) 0.25251(14) 0.0197(7) Uani 1 1 d D . .
C44 C 0.4036(6) 0.4283(3) 0.2273(3) 0.0316(14) Uani 1 1 d D B .
H44A H 0.3758 0.4427 0.1879 0.038 Uiso 0.75(4) 1 calc PR B 1
H44B H 0.3237 0.4236 0.2520 0.038 Uiso 0.75(4) 1 calc PR B 1
H44C H 0.3611 0.4470 0.1920 0.038 Uiso 0.25(4) 1 calc PR B 2
H44D H 0.3335 0.4166 0.2558 0.038 Uiso 0.25(4) 1 calc PR B 2
C45 C 0.4774(12) 0.3633(4) 0.2241(7) 0.043(4) Uani 0.75(4) 1 d PDU B 1
H45C H 0.4244 0.3271 0.2418 0.052 Uiso 0.75(4) 1 calc PR B 1
H45D H 0.4963 0.3516 0.1829 0.052 Uiso 0.75(4) 1 calc PR B 1
C46 C 0.6020(10) 0.3731(4) 0.2568(7) 0.031(3) Uani 0.75(4) 1 d PDU B 1
H46C H 0.6759 0.3489 0.2380 0.037 Uiso 0.75(4) 1 calc PR B 1
H46D H 0.5928 0.3575 0.2976 0.037 Uiso 0.75(4) 1 calc PR B 1
C47 C 0.6245(9) 0.4475(6) 0.2546(12) 0.019(3) Uani 0.75(4) 1 d PDU B 1
H47A H 0.6729 0.4629 0.2897 0.023 Uiso 0.75(4) 1 calc PR B 1
H47B H 0.6760 0.4599 0.2194 0.023 Uiso 0.75(4) 1 calc PR B 1
C45' C 0.484(2) 0.3677(11) 0.2118(19) 0.018(7) Uiso 0.25(4) 1 d PDU B 2
H45A H 0.4451 0.3275 0.2302 0.022 Uiso 0.25(4) 1 calc PR B 2
H45B H 0.4849 0.3612 0.1689 0.022 Uiso 0.25(4) 1 calc PR B 2
C46' C 0.617(2) 0.3795(14) 0.234(2) 0.043(8) Uiso 0.25(4) 1 d PDU B 2
H46A H 0.6814 0.3751 0.2014 0.051 Uiso 0.25(4) 1 calc PR B 2
H46B H 0.6388 0.3463 0.2640 0.051 Uiso 0.25(4) 1 calc PR B 2
C47' C 0.623(3) 0.448(2) 0.259(4) 0.026(9) Uiso 0.25(4) 1 d PDU B 2
H47C H 0.6489 0.4465 0.3006 0.031 Uiso 0.25(4) 1 calc PR B 2
H47D H 0.6894 0.4755 0.2376 0.031 Uiso 0.25(4) 1 calc PR B 2


_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
Tb1 C1 2.420(5) . ?
Tb1 C5 2.432(4) . ?
Tb1 C31 2.497(5) . ?
Tb1 C3 2.580(5) . ?
Tb1 C2 2.657(5) . ?
Tb1 C16 2.679(5) . ?
Tb1 C4 2.709(5) . ?
Tb1 C17 2.729(4) . ?
Tb1 C14 2.772(5) . ?
Tb1 C18 2.783(5) . ?
Tb1 C15 2.796(5) . ?
Tb1 Tb2 3.2166(3) . ?
Tb2 C31 2.418(5) . ?
Tb2 O2 2.458(3) . ?
Tb2 O1 2.459(3) . ?
Tb2 C5 2.484(5) . ?
Tb2 C1 2.553(5) . ?
Tb2 C29 2.585(5) . ?
Tb2 C27 2.630(5) . ?
Tb2 C30 2.720(5) . ?
Tb2 C28 2.731(5) . ?
C1 C2 1.392(6) . ?
C2 C3 1.426(7) . ?
C2 C6 1.564(6) . ?
C3 C4 1.452(7) . ?
C4 C5 1.369(7) . ?
C4 C10 1.548(7) . ?
C6 C7 1.522(7) . ?
C6 C8 1.532(7) . ?
C6 C9 1.540(7) . ?
C10 C11 1.528(7) . ?
C10 C13 1.533(7) . ?
C10 C12 1.541(7) . ?
C14 C15 1.363(7) . ?
C15 C16 1.425(7) . ?
C15 C19 1.568(7) . ?
C16 C17 1.432(7) . ?
C17 C18 1.393(7) . ?
C17 C23 1.547(7) . ?
C19 C21 1.526(7) . ?
C19 C20 1.535(7) . ?
C19 C22 1.536(7) . ?
C23 C24' 1.515(15) . ?
C23 C26 1.524(7) . ?
C23 C26' 1.527(15) . ?
C23 C24 1.539(7) . ?
C23 C25 1.539(7) . ?
C23 C25' 1.547(15) . ?
C27 C28 1.369(6) . ?
C28 C29 1.435(7) . ?
C28 C32 1.543(7) . ?
C29 C30 1.465(7) . ?
C30 C31 1.375(6) . ?
C30 C36 1.571(7) . ?
C32 C33 1.524(7) . ?
C32 C35 1.530(7) . ?
C32 C34 1.539(7) . ?
C36 C39 1.525(7) . ?
C36 C37 1.530(7) . ?
C36 C38 1.541(7) . ?
O1 C43 1.441(6) . ?
O1 C40 1.467(6) . ?
C40 C41 1.524(7) . ?
C41 C42 1.526(8) . ?
C42 C43 1.507(7) . ?
O2 C47' 1.436(15) . ?
O2 C44 1.443(6) . ?
O2 C47 1.446(7) . ?
C44 C45' 1.505(14) . ?
C44 C45 1.506(10) . ?
C45 C46 1.478(11) . ?
C46 C47 1.515(13) . ?
C45' C46' 1.454(18) . ?
C46' C47' 1.501(16) . ?

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
C1 Tb1 C5 75.87(15) . . ?
C1 Tb1 C31 91.75(16) . . ?
C5 Tb1 C31 78.87(17) . . ?
C1 Tb1 C3 59.25(16) . . ?
C5 Tb1 C3 58.81(17) . . ?
C31 Tb1 C3 132.29(16) . . ?
C1 Tb1 C2 31.40(15) . . ?
C5 Tb1 C2 74.71(15) . . ?
C31 Tb1 C2 121.37(16) . . ?
C3 Tb1 C2 31.57(16) . . ?
C1 Tb1 C16 143.72(16) . . ?
C5 Tb1 C16 139.77(15) . . ?
C31 Tb1 C16 90.27(16) . . ?
C3 Tb1 C16 136.05(15) . . ?
C2 Tb1 C16 140.35(14) . . ?
C1 Tb1 C4 74.38(15) . . ?
C5 Tb1 C4 30.28(15) . . ?
C31 Tb1 C4 109.12(16) . . ?
C3 Tb1 C4 31.74(15) . . ?
C2 Tb1 C4 57.58(14) . . ?
C16 Tb1 C4 138.14(15) . . ?
C1 Tb1 C17 153.85(15) . . ?
C5 Tb1 C17 119.83(14) . . ?
C31 Tb1 C17 111.05(16) . . ?
C3 Tb1 C17 108.76(16) . . ?
C2 Tb1 C17 127.54(14) . . ?
C16 Tb1 C17 30.69(14) . . ?
C4 Tb1 C17 108.08(14) . . ?
C1 Tb1 C14 91.02(16) . . ?
C5 Tb1 C14 165.66(15) . . ?
C31 Tb1 C14 107.77(16) . . ?
C3 Tb1 C14 109.55(15) . . ?
C2 Tb1 C14 91.09(15) . . ?
C16 Tb1 C14 54.13(15) . . ?
C4 Tb1 C14 140.52(14) . . ?
C17 Tb1 C14 70.39(15) . . ?
C1 Tb1 C18 127.23(15) . . ?
C5 Tb1 C18 114.66(16) . . ?
C31 Tb1 C18 140.24(16) . . ?
C3 Tb1 C18 81.75(16) . . ?
C2 Tb1 C18 98.39(15) . . ?
C16 Tb1 C18 54.53(15) . . ?
C4 Tb1 C18 91.03(15) . . ?
C17 Tb1 C18 29.26(15) . . ?
C14 Tb1 C18 68.69(16) . . ?
C1 Tb1 C15 113.70(16) . . ?
C5 Tb1 C15 165.41(15) . . ?
C31 Tb1 C15 89.56(16) . . ?
C3 Tb1 C15 135.17(15) . . ?
C2 Tb1 C15 119.35(14) . . ?
C16 Tb1 C15 30.08(14) . . ?
C4 Tb1 C15 159.83(14) . . ?
C17 Tb1 C15 56.20(14) . . ?
C14 Tb1 C15 28.34(14) . . ?
C18 Tb1 C15 69.25(15) . . ?
C1 Tb1 Tb2 51.53(11) . . ?
C5 Tb1 Tb2 49.84(11) . . ?
C31 Tb1 Tb2 48.06(12) . . ?
C3 Tb1 Tb2 85.82(11) . . ?
C2 Tb1 Tb2 75.42(10) . . ?
C16 Tb1 Tb2 137.97(10) . . ?
C4 Tb1 Tb2 73.27(10) . . ?
C17 Tb1 Tb2 154.62(10) . . ?
C14 Tb1 Tb2 125.29(11) . . ?
C18 Tb1 Tb2 164.13(11) . . ?
C15 Tb1 Tb2 126.58(10) . . ?
C31 Tb2 O2 175.09(14) . . ?
C31 Tb2 O1 110.73(14) . . ?
O2 Tb2 O1 73.76(12) . . ?
C31 Tb2 C5 79.39(15) . . ?
O2 Tb2 C5 103.42(13) . . ?
O1 Tb2 C5 83.77(13) . . ?
C31 Tb2 C1 90.45(16) . . ?
O2 Tb2 C1 86.60(14) . . ?
O1 Tb2 C1 144.85(14) . . ?
C5 Tb2 C1 72.60(15) . . ?
C31 Tb2 C29 60.12(15) . . ?
O2 Tb2 C29 118.73(14) . . ?
O1 Tb2 C29 90.27(14) . . ?
C5 Tb2 C29 133.80(16) . . ?
C1 Tb2 C29 124.87(16) . . ?
C31 Tb2 C27 78.13(16) . . ?
O2 Tb2 C27 97.24(13) . . ?
O1 Tb2 C27 137.04(13) . . ?
C5 Tb2 C27 138.45(14) . . ?
C1 Tb2 C27 73.11(15) . . ?
C29 Tb2 C27 56.72(15) . . ?
C31 Tb2 C30 30.33(15) . . ?
O2 Tb2 C30 149.73(14) . . ?
O1 Tb2 C30 94.30(13) . . ?
C5 Tb2 C30 102.74(15) . . ?
C1 Tb2 C30 115.76(15) . . ?
C29 Tb2 C30 31.94(15) . . ?
C27 Tb2 C30 72.35(15) . . ?
C31 Tb2 C28 77.34(15) . . ?
O2 Tb2 C28 99.46(13) . . ?
O1 Tb2 C28 109.08(13) . . ?
C5 Tb2 C28 156.21(15) . . ?
C1 Tb2 C28 102.62(15) . . ?
C29 Tb2 C28 31.17(15) . . ?
C27 Tb2 C28 29.51(14) . . ?
C30 Tb2 C28 57.52(15) . . ?
C31 Tb2 Tb1 50.20(11) . . ?
O2 Tb2 Tb1 128.91(9) . . ?
O1 Tb2 Tb1 128.04(8) . . ?
C5 Tb2 Tb1 48.43(9) . . ?
C1 Tb2 Tb1 47.91(11) . . ?
C29 Tb2 Tb1 107.73(11) . . ?
C27 Tb2 Tb1 90.75(11) . . ?
C30 Tb2 Tb1 80.48(10) . . ?
C28 Tb2 Tb1 110.76(10) . . ?
C2 C1 Tb1 83.7(3) . . ?
C2 C1 Tb2 130.8(3) . . ?
Tb1 C1 Tb2 80.56(14) . . ?
C1 C2 C3 122.9(4) . . ?
C1 C2 C6 123.2(4) . . ?
C3 C2 C6 113.7(4) . . ?
C1 C2 Tb1 64.9(3) . . ?
C3 C2 Tb1 71.3(3) . . ?
C6 C2 Tb1 137.0(3) . . ?
C2 C3 C4 127.8(4) . . ?
C2 C3 Tb1 77.2(3) . . ?
C4 C3 Tb1 79.0(3) . . ?
C5 C4 C3 121.8(4) . . ?
C5 C4 C10 123.9(4) . . ?
C3 C4 C10 114.4(4) . . ?
C5 C4 Tb1 63.6(2) . . ?
C3 C4 Tb1 69.2(3) . . ?
C10 C4 Tb1 145.5(3) . . ?
C4 C5 Tb1 86.2(3) . . ?
C4 C5 Tb2 132.8(3) . . ?
Tb1 C5 Tb2 81.73(14) . . ?
C7 C6 C8 107.3(4) . . ?
C7 C6 C9 107.6(4) . . ?
C8 C6 C9 108.1(4) . . ?
C7 C6 C2 113.1(4) . . ?
C8 C6 C2 111.4(4) . . ?
C9 C6 C2 109.2(4) . . ?
C11 C10 C13 106.8(4) . . ?
C11 C10 C12 107.9(4) . . ?
C13 C10 C12 107.6(4) . . ?
C11 C10 C4 112.6(4) . . ?
C13 C10 C4 115.0(4) . . ?
C12 C10 C4 106.7(4) . . ?
C15 C14 Tb1 76.8(3) . . ?
C14 C15 C16 125.7(5) . . ?
C14 C15 C19 115.9(4) . . ?
C16 C15 C19 118.3(4) . . ?
C14 C15 Tb1 74.8(3) . . ?
C16 C15 Tb1 70.4(3) . . ?
C19 C15 Tb1 128.4(3) . . ?
C15 C16 C17 131.3(5) . . ?
C15 C16 Tb1 79.5(3) . . ?
C17 C16 Tb1 76.6(3) . . ?
C18 C17 C16 124.8(4) . . ?
C18 C17 C23 118.5(4) . . ?
C16 C17 C23 116.6(4) . . ?
C18 C17 Tb1 77.5(3) . . ?
C16 C17 Tb1 72.7(3) . . ?
C23 C17 Tb1 120.6(3) . . ?
C17 C18 Tb1 73.2(3) . . ?
C21 C19 C20 107.2(4) . . ?
C21 C19 C22 108.2(4) . . ?
C20 C19 C22 108.8(4) . . ?
C21 C19 C15 114.3(4) . . ?
C20 C19 C15 111.5(4) . . ?
C22 C19 C15 106.7(4) . . ?
C24' C23 C26' 113(2) . . ?
C26 C23 C24 109.1(5) . . ?
C26 C23 C25 107.8(5) . . ?
C24 C23 C25 106.3(5) . . ?
C24' C23 C17 113(2) . . ?
C26 C23 C17 108.7(4) . . ?
C26' C23 C17 114.6(18) . . ?
C24 C23 C17 111.1(4) . . ?
C25 C23 C17 113.7(4) . . ?
C24' C23 C25' 109(2) . . ?
C26 C23 C25' 40.2(15) . . ?
C26' C23 C25' 106.4(19) . . ?
C17 C23 C25' 100.1(16) . . ?
C28 C27 Tb2 79.3(3) . . ?
C27 C28 C29 124.2(5) . . ?
C27 C28 C32 119.9(4) . . ?
C29 C28 C32 115.8(4) . . ?
C27 C28 Tb2 71.2(3) . . ?
C29 C28 Tb2 68.8(3) . . ?
C32 C28 Tb2 132.7(3) . . ?
C28 C29 C30 129.5(4) . . ?
C28 C29 Tb2 80.0(3) . . ?
C30 C29 Tb2 79.1(3) . . ?
C31 C30 C29 124.1(4) . . ?
C31 C30 C36 122.8(5) . . ?
C29 C30 C36 113.0(4) . . ?
C31 C30 Tb2 62.6(3) . . ?
C29 C30 Tb2 68.9(3) . . ?
C36 C30 Tb2 150.1(3) . . ?
C30 C31 Tb2 87.1(3) . . ?
C30 C31 Tb1 168.3(4) . . ?
Tb2 C31 Tb1 81.74(15) . . ?
C33 C32 C35 106.7(4) . . ?
C33 C32 C34 107.0(4) . . ?
C35 C32 C34 110.0(4) . . ?
C33 C32 C28 113.2(4) . . ?
C35 C32 C28 108.8(4) . . ?
C34 C32 C28 111.1(4) . . ?
C39 C36 C37 106.7(4) . . ?
C39 C36 C38 108.1(4) . . ?
C37 C36 C38 109.1(4) . . ?
C39 C36 C30 113.5(4) . . ?
C37 C36 C30 112.1(4) . . ?
C38 C36 C30 107.3(4) . . ?
C43 O1 C40 107.6(4) . . ?
C43 O1 Tb2 129.1(3) . . ?
C40 O1 Tb2 119.7(3) . . ?
O1 C40 C41 106.4(4) . . ?
C40 C41 C42 103.5(4) . . ?
C43 C42 C41 101.4(4) . . ?
O1 C43 C42 104.6(4) . . ?
C47' O2 C44 110.7(11) . . ?
C44 O2 C47 108.8(5) . . ?
C47' O2 Tb2 119(3) . . ?
C44 O2 Tb2 111.1(3) . . ?
C47 O2 Tb2 122.7(9) . . ?
O2 C44 C45' 107.3(9) . . ?
O2 C44 C45 106.8(5) . . ?
C46 C45 C44 106.3(6) . . ?
C45 C46 C47 104.0(7) . . ?
O2 C47 C46 104.9(8) . . ?
C46' C45' C44 106.4(11) . . ?
C45' C46' C47' 109.0(13) . . ?
O2 C47' C46' 106.2(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Tb1 Tb2 C31 -140.0(2) . . . . ?
C5 Tb1 Tb2 C31 114.8(2) . . . . ?
C3 Tb1 Tb2 C31 166.6(2) . . . . ?
C2 Tb1 Tb2 C31 -163.13(19) . . . . ?
C16 Tb1 Tb2 C31 -9.0(2) . . . . ?
C4 Tb1 Tb2 C31 136.89(19) . . . . ?
C17 Tb1 Tb2 C31 39.9(3) . . . . ?
C14 Tb1 Tb2 C31 -82.3(2) . . . . ?
C18 Tb1 Tb2 C31 128.2(4) . . . . ?
C15 Tb1 Tb2 C31 -47.2(2) . . . . ?
C1 Tb1 Tb2 O2 33.73(18) . . . . ?
C5 Tb1 Tb2 O2 -71.50(18) . . . . ?
C31 Tb1 Tb2 O2 173.75(18) . . . . ?
C3 Tb1 Tb2 O2 -19.64(15) . . . . ?
C2 Tb1 Tb2 O2 10.62(15) . . . . ?
C16 Tb1 Tb2 O2 164.74(19) . . . . ?
C4 Tb1 Tb2 O2 -49.36(14) . . . . ?
C17 Tb1 Tb2 O2 -146.4(3) . . . . ?
C14 Tb1 Tb2 O2 91.42(16) . . . . ?
C18 Tb1 Tb2 O2 -58.0(4) . . . . ?
C15 Tb1 Tb2 O2 126.58(16) . . . . ?
C1 Tb1 Tb2 O1 133.81(18) . . . . ?
C5 Tb1 Tb2 O1 28.59(18) . . . . ?
C31 Tb1 Tb2 O1 -86.16(18) . . . . ?
C3 Tb1 Tb2 O1 80.45(16) . . . . ?
C2 Tb1 Tb2 O1 110.71(15) . . . . ?
C16 Tb1 Tb2 O1 -95.17(19) . . . . ?
C4 Tb1 Tb2 O1 50.73(15) . . . . ?
C17 Tb1 Tb2 O1 -46.3(3) . . . . ?
C14 Tb1 Tb2 O1 -168.49(16) . . . . ?
C18 Tb1 Tb2 O1 42.0(4) . . . . ?
C15 Tb1 Tb2 O1 -133.33(17) . . . . ?
C1 Tb1 Tb2 C5 105.2(2) . . . . ?
C31 Tb1 Tb2 C5 -114.8(2) . . . . ?
C3 Tb1 Tb2 C5 51.85(19) . . . . ?
C2 Tb1 Tb2 C5 82.12(19) . . . . ?
C16 Tb1 Tb2 C5 -123.8(2) . . . . ?
C4 Tb1 Tb2 C5 22.14(18) . . . . ?
C17 Tb1 Tb2 C5 -74.9(3) . . . . ?
C14 Tb1 Tb2 C5 162.91(19) . . . . ?
C18 Tb1 Tb2 C5 13.5(4) . . . . ?
C15 Tb1 Tb2 C5 -161.93(19) . . . . ?
C5 Tb1 Tb2 C1 -105.2(2) . . . . ?
C31 Tb1 Tb2 C1 140.0(2) . . . . ?
C3 Tb1 Tb2 C1 -53.37(19) . . . . ?
C2 Tb1 Tb2 C1 -23.10(18) . . . . ?
C16 Tb1 Tb2 C1 131.0(2) . . . . ?
C4 Tb1 Tb2 C1 -83.09(18) . . . . ?
C17 Tb1 Tb2 C1 179.9(3) . . . . ?
C14 Tb1 Tb2 C1 57.69(19) . . . . ?
C18 Tb1 Tb2 C1 -91.8(4) . . . . ?
C15 Tb1 Tb2 C1 92.9(2) . . . . ?
C1 Tb1 Tb2 C29 -121.33(19) . . . . ?
C5 Tb1 Tb2 C29 133.45(19) . . . . ?
C31 Tb1 Tb2 C29 18.70(19) . . . . ?
C3 Tb1 Tb2 C29 -174.69(17) . . . . ?
C2 Tb1 Tb2 C29 -144.43(16) . . . . ?
C16 Tb1 Tb2 C29 9.7(2) . . . . ?
C4 Tb1 Tb2 C29 155.59(15) . . . . ?
C17 Tb1 Tb2 C29 58.6(3) . . . . ?
C14 Tb1 Tb2 C29 -63.64(17) . . . . ?
C18 Tb1 Tb2 C29 146.9(4) . . . . ?
C15 Tb1 Tb2 C29 -28.48(17) . . . . ?
C1 Tb1 Tb2 C27 -66.21(18) . . . . ?
C5 Tb1 Tb2 C27 -171.43(18) . . . . ?
C31 Tb1 Tb2 C27 73.82(18) . . . . ?
C3 Tb1 Tb2 C27 -119.58(16) . . . . ?
C2 Tb1 Tb2 C27 -89.32(15) . . . . ?
C16 Tb1 Tb2 C27 64.80(19) . . . . ?
C4 Tb1 Tb2 C27 -149.30(14) . . . . ?
C17 Tb1 Tb2 C27 113.7(3) . . . . ?
C14 Tb1 Tb2 C27 -8.52(16) . . . . ?
C18 Tb1 Tb2 C27 -158.0(4) . . . . ?
C15 Tb1 Tb2 C27 26.64(16) . . . . ?
C1 Tb1 Tb2 C30 -138.18(18) . . . . ?
C5 Tb1 Tb2 C30 116.60(19) . . . . ?
C31 Tb1 Tb2 C30 1.85(19) . . . . ?
C3 Tb1 Tb2 C30 168.46(16) . . . . ?
C2 Tb1 Tb2 C30 -161.28(15) . . . . ?
C16 Tb1 Tb2 C30 -7.16(19) . . . . ?
C4 Tb1 Tb2 C30 138.74(15) . . . . ?
C17 Tb1 Tb2 C30 41.7(3) . . . . ?
C14 Tb1 Tb2 C30 -80.49(16) . . . . ?
C18 Tb1 Tb2 C30 130.1(4) . . . . ?
C15 Tb1 Tb2 C30 -45.33(17) . . . . ?
C1 Tb1 Tb2 C28 -88.42(18) . . . . ?
C5 Tb1 Tb2 C28 166.36(18) . . . . ?
C31 Tb1 Tb2 C28 51.61(19) . . . . ?
C3 Tb1 Tb2 C28 -141.78(16) . . . . ?
C2 Tb1 Tb2 C28 -111.52(15) . . . . ?
C16 Tb1 Tb2 C28 42.60(19) . . . . ?
C4 Tb1 Tb2 C28 -171.50(15) . . . . ?
C17 Tb1 Tb2 C28 91.5(3) . . . . ?
C14 Tb1 Tb2 C28 -30.72(17) . . . . ?
C18 Tb1 Tb2 C28 179.8(4) . . . . ?
C15 Tb1 Tb2 C28 4.43(17) . . . . ?
C5 Tb1 C1 C2 -83.7(3) . . . . ?
C31 Tb1 C1 C2 -161.8(3) . . . . ?
C3 Tb1 C1 C2 -21.8(3) . . . . ?
C16 Tb1 C1 C2 105.4(3) . . . . ?
C4 Tb1 C1 C2 -52.4(3) . . . . ?
C17 Tb1 C1 C2 46.9(5) . . . . ?
C14 Tb1 C1 C2 90.4(3) . . . . ?
C18 Tb1 C1 C2 26.7(4) . . . . ?
C15 Tb1 C1 C2 108.0(3) . . . . ?
Tb2 Tb1 C1 C2 -133.2(3) . . . . ?
C5 Tb1 C1 Tb2 49.50(15) . . . . ?
C31 Tb1 C1 Tb2 -28.56(15) . . . . ?
C3 Tb1 C1 Tb2 111.37(18) . . . . ?
C2 Tb1 C1 Tb2 133.2(3) . . . . ?
C16 Tb1 C1 Tb2 -121.4(2) . . . . ?
C4 Tb1 C1 Tb2 80.82(14) . . . . ?
C17 Tb1 C1 Tb2 -179.9(3) . . . . ?
C14 Tb1 C1 Tb2 -136.37(14) . . . . ?
C18 Tb1 C1 Tb2 159.93(14) . . . . ?
C15 Tb1 C1 Tb2 -118.84(14) . . . . ?
C31 Tb2 C1 C2 102.7(5) . . . . ?
O2 Tb2 C1 C2 -81.2(4) . . . . ?
O1 Tb2 C1 C2 -26.0(6) . . . . ?
C5 Tb2 C1 C2 24.0(4) . . . . ?
C29 Tb2 C1 C2 155.7(4) . . . . ?
C27 Tb2 C1 C2 -179.8(5) . . . . ?
C30 Tb2 C1 C2 120.0(4) . . . . ?
C28 Tb2 C1 C2 179.8(4) . . . . ?
Tb1 Tb2 C1 C2 73.1(4) . . . . ?
C31 Tb2 C1 Tb1 29.57(15) . . . . ?
O2 Tb2 C1 Tb1 -154.36(13) . . . . ?
O1 Tb2 C1 Tb1 -99.2(2) . . . . ?
C5 Tb2 C1 Tb1 -49.15(14) . . . . ?
C29 Tb2 C1 Tb1 82.59(19) . . . . ?
C27 Tb2 C1 Tb1 107.02(16) . . . . ?
C30 Tb2 C1 Tb1 46.90(18) . . . . ?
C28 Tb2 C1 Tb1 106.70(14) . . . . ?
Tb1 C1 C2 C3 43.5(4) . . . . ?
Tb2 C1 C2 C3 -28.2(7) . . . . ?
Tb1 C1 C2 C6 -131.2(4) . . . . ?
Tb2 C1 C2 C6 157.0(4) . . . . ?
Tb2 C1 C2 Tb1 -71.8(3) . . . . ?
C5 Tb1 C2 C1 87.8(3) . . . . ?
C31 Tb1 C2 C1 21.5(3) . . . . ?
C3 Tb1 C2 C1 142.4(4) . . . . ?
C16 Tb1 C2 C1 -116.6(3) . . . . ?
C4 Tb1 C2 C1 115.3(3) . . . . ?
C17 Tb1 C2 C1 -156.0(3) . . . . ?
C14 Tb1 C2 C1 -90.2(3) . . . . ?
C18 Tb1 C2 C1 -158.8(3) . . . . ?
C15 Tb1 C2 C1 -87.9(3) . . . . ?
Tb2 Tb1 C2 C1 36.1(3) . . . . ?
C1 Tb1 C2 C3 -142.4(4) . . . . ?
C5 Tb1 C2 C3 -54.5(3) . . . . ?
C31 Tb1 C2 C3 -120.9(3) . . . . ?
C16 Tb1 C2 C3 101.0(3) . . . . ?
C4 Tb1 C2 C3 -27.0(3) . . . . ?
C17 Tb1 C2 C3 61.6(3) . . . . ?
C14 Tb1 C2 C3 127.5(3) . . . . ?
C18 Tb1 C2 C3 58.9(3) . . . . ?
C15 Tb1 C2 C3 129.7(3) . . . . ?
Tb2 Tb1 C2 C3 -106.2(3) . . . . ?
C1 Tb1 C2 C6 112.6(6) . . . . ?
C5 Tb1 C2 C6 -159.6(5) . . . . ?
C31 Tb1 C2 C6 134.1(5) . . . . ?
C3 Tb1 C2 C6 -105.0(6) . . . . ?
C16 Tb1 C2 C6 -4.0(6) . . . . ?
C4 Tb1 C2 C6 -132.1(5) . . . . ?
C17 Tb1 C2 C6 -43.5(5) . . . . ?
C14 Tb1 C2 C6 22.4(5) . . . . ?
C18 Tb1 C2 C6 -46.2(5) . . . . ?
C15 Tb1 C2 C6 24.7(5) . . . . ?
Tb2 Tb1 C2 C6 148.7(5) . . . . ?
C1 C2 C3 C4 23.7(8) . . . . ?
C6 C2 C3 C4 -161.1(5) . . . . ?
Tb1 C2 C3 C4 64.9(5) . . . . ?
C1 C2 C3 Tb1 -41.2(4) . . . . ?
C6 C2 C3 Tb1 134.0(4) . . . . ?
C1 Tb1 C3 C2 21.7(3) . . . . ?
C5 Tb1 C3 C2 113.3(3) . . . . ?
C31 Tb1 C3 C2 82.2(3) . . . . ?
C16 Tb1 C3 C2 -115.5(3) . . . . ?
C4 Tb1 C3 C2 133.2(4) . . . . ?
C17 Tb1 C3 C2 -132.6(3) . . . . ?
C14 Tb1 C3 C2 -57.4(3) . . . . ?
C18 Tb1 C3 C2 -121.2(3) . . . . ?
C15 Tb1 C3 C2 -72.0(3) . . . . ?
Tb2 Tb1 C3 C2 68.7(3) . . . . ?
C1 Tb1 C3 C4 -111.5(3) . . . . ?
C5 Tb1 C3 C4 -19.9(3) . . . . ?
C31 Tb1 C3 C4 -51.0(4) . . . . ?
C2 Tb1 C3 C4 -133.2(4) . . . . ?
C16 Tb1 C3 C4 111.3(3) . . . . ?
C17 Tb1 C3 C4 94.2(3) . . . . ?
C14 Tb1 C3 C4 169.4(3) . . . . ?
C18 Tb1 C3 C4 105.6(3) . . . . ?
C15 Tb1 C3 C4 154.8(3) . . . . ?
Tb2 Tb1 C3 C4 -64.5(3) . . . . ?
C2 C3 C4 C5 -26.7(8) . . . . ?
Tb1 C3 C4 C5 37.4(4) . . . . ?
C2 C3 C4 C10 153.2(5) . . . . ?
Tb1 C3 C4 C10 -142.7(4) . . . . ?
C2 C3 C4 Tb1 -64.1(5) . . . . ?
C1 Tb1 C4 C5 -88.6(3) . . . . ?
C31 Tb1 C4 C5 -2.3(3) . . . . ?
C3 Tb1 C4 C5 -144.8(4) . . . . ?
C2 Tb1 C4 C5 -117.9(3) . . . . ?
C16 Tb1 C4 C5 110.9(3) . . . . ?
C17 Tb1 C4 C5 118.6(3) . . . . ?
C14 Tb1 C4 C5 -160.6(3) . . . . ?
C18 Tb1 C4 C5 142.8(3) . . . . ?
C15 Tb1 C4 C5 154.7(4) . . . . ?
Tb2 Tb1 C4 C5 -34.8(2) . . . . ?
C1 Tb1 C4 C3 56.1(3) . . . . ?
C5 Tb1 C4 C3 144.8(4) . . . . ?
C31 Tb1 C4 C3 142.5(3) . . . . ?
C2 Tb1 C4 C3 26.9(3) . . . . ?
C16 Tb1 C4 C3 -104.3(3) . . . . ?
C17 Tb1 C4 C3 -96.6(3) . . . . ?
C14 Tb1 C4 C3 -15.8(4) . . . . ?
C18 Tb1 C4 C3 -72.4(3) . . . . ?
C15 Tb1 C4 C3 -60.6(5) . . . . ?
Tb2 Tb1 C4 C3 110.0(3) . . . . ?
C1 Tb1 C4 C10 159.3(6) . . . . ?
C5 Tb1 C4 C10 -112.0(6) . . . . ?
C31 Tb1 C4 C10 -114.3(5) . . . . ?
C3 Tb1 C4 C10 103.2(6) . . . . ?
C2 Tb1 C4 C10 130.1(6) . . . . ?
C16 Tb1 C4 C10 -1.1(7) . . . . ?
C17 Tb1 C4 C10 6.6(6) . . . . ?
C14 Tb1 C4 C10 87.4(6) . . . . ?
C18 Tb1 C4 C10 30.8(5) . . . . ?
C15 Tb1 C4 C10 42.6(8) . . . . ?
Tb2 Tb1 C4 C10 -146.9(6) . . . . ?
C3 C4 C5 Tb1 -39.4(4) . . . . ?
C10 C4 C5 Tb1 140.8(4) . . . . ?
C3 C4 C5 Tb2 35.6(7) . . . . ?
C10 C4 C5 Tb2 -144.2(4) . . . . ?
Tb1 C4 C5 Tb2 75.0(3) . . . . ?
C1 Tb1 C5 C4 83.1(3) . . . . ?
C31 Tb1 C5 C4 177.8(3) . . . . ?
C3 Tb1 C5 C4 20.8(3) . . . . ?
C2 Tb1 C5 C4 50.7(3) . . . . ?
C16 Tb1 C5 C4 -105.2(3) . . . . ?
C17 Tb1 C5 C4 -74.2(3) . . . . ?
C14 Tb1 C5 C4 58.7(7) . . . . ?
C18 Tb1 C5 C4 -41.7(3) . . . . ?
C15 Tb1 C5 C4 -144.1(5) . . . . ?
Tb2 Tb1 C5 C4 134.3(3) . . . . ?
C1 Tb1 C5 Tb2 -51.17(14) . . . . ?
C31 Tb1 C5 Tb2 43.51(14) . . . . ?
C3 Tb1 C5 Tb2 -113.53(19) . . . . ?
C2 Tb1 C5 Tb2 -83.64(14) . . . . ?
C16 Tb1 C5 Tb2 120.49(19) . . . . ?
C4 Tb1 C5 Tb2 -134.3(3) . . . . ?
C17 Tb1 C5 Tb2 151.51(13) . . . . ?
C14 Tb1 C5 Tb2 -75.6(7) . . . . ?
C18 Tb1 C5 Tb2 -175.99(13) . . . . ?
C15 Tb1 C5 Tb2 81.6(6) . . . . ?
C31 Tb2 C5 C4 -122.1(4) . . . . ?
O2 Tb2 C5 C4 53.8(4) . . . . ?
O1 Tb2 C5 C4 125.4(4) . . . . ?
C1 Tb2 C5 C4 -28.2(4) . . . . ?
C29 Tb2 C5 C4 -150.2(4) . . . . ?
C27 Tb2 C5 C4 -63.9(5) . . . . ?
C30 Tb2 C5 C4 -141.6(4) . . . . ?
C28 Tb2 C5 C4 -110.0(5) . . . . ?
Tb1 Tb2 C5 C4 -76.9(4) . . . . ?
C31 Tb2 C5 Tb1 -45.22(15) . . . . ?
O2 Tb2 C5 Tb1 130.66(12) . . . . ?
O1 Tb2 C5 Tb1 -157.72(14) . . . . ?
C1 Tb2 C5 Tb1 48.63(14) . . . . ?
C29 Tb2 C5 Tb1 -73.3(2) . . . . ?
C27 Tb2 C5 Tb1 13.0(3) . . . . ?
C30 Tb2 C5 Tb1 -64.70(15) . . . . ?
C28 Tb2 C5 Tb1 -33.1(4) . . . . ?
C1 C2 C6 C7 -4.1(7) . . . . ?
C3 C2 C6 C7 -179.2(4) . . . . ?
Tb1 C2 C6 C7 -91.7(6) . . . . ?
C1 C2 C6 C8 116.8(5) . . . . ?
C3 C2 C6 C8 -58.4(5) . . . . ?
Tb1 C2 C6 C8 29.2(7) . . . . ?
C1 C2 C6 C9 -123.9(5) . . . . ?
C3 C2 C6 C9 61.0(5) . . . . ?
Tb1 C2 C6 C9 148.5(4) . . . . ?
C5 C4 C10 C11 -18.2(7) . . . . ?
C3 C4 C10 C11 161.9(4) . . . . ?
Tb1 C4 C10 C11 73.5(7) . . . . ?
C5 C4 C10 C13 -140.9(5) . . . . ?
C3 C4 C10 C13 39.3(6) . . . . ?
Tb1 C4 C10 C13 -49.2(7) . . . . ?
C5 C4 C10 C12 100.0(5) . . . . ?
C3 C4 C10 C12 -79.9(5) . . . . ?
Tb1 C4 C10 C12 -168.3(4) . . . . ?
C1 Tb1 C14 C15 144.5(3) . . . . ?
C5 Tb1 C14 C15 168.1(6) . . . . ?
C31 Tb1 C14 C15 52.3(3) . . . . ?
C3 Tb1 C14 C15 -158.0(3) . . . . ?
C2 Tb1 C14 C15 175.9(3) . . . . ?
C16 Tb1 C14 C15 -24.6(3) . . . . ?
C4 Tb1 C14 C15 -149.2(3) . . . . ?
C17 Tb1 C14 C15 -54.3(3) . . . . ?
C18 Tb1 C14 C15 -85.5(3) . . . . ?
Tb2 Tb1 C14 C15 103.0(3) . . . . ?
Tb1 C14 C15 C16 51.5(5) . . . . ?
Tb1 C14 C15 C19 -125.7(4) . . . . ?
C1 Tb1 C15 C14 -39.4(3) . . . . ?
C5 Tb1 C15 C14 -168.3(5) . . . . ?
C31 Tb1 C15 C14 -131.1(3) . . . . ?
C3 Tb1 C15 C14 30.1(4) . . . . ?
C2 Tb1 C15 C14 -4.7(4) . . . . ?
C16 Tb1 C15 C14 137.6(5) . . . . ?
C4 Tb1 C15 C14 70.6(5) . . . . ?
C17 Tb1 C15 C14 113.0(4) . . . . ?
C18 Tb1 C15 C14 83.3(3) . . . . ?
Tb2 Tb1 C15 C14 -98.0(3) . . . . ?
C1 Tb1 C15 C16 -177.0(3) . . . . ?
C5 Tb1 C15 C16 54.1(7) . . . . ?
C31 Tb1 C15 C16 91.3(3) . . . . ?
C3 Tb1 C15 C16 -107.5(3) . . . . ?
C2 Tb1 C15 C16 -142.3(3) . . . . ?
C4 Tb1 C15 C16 -67.0(5) . . . . ?
C17 Tb1 C15 C16 -24.6(3) . . . . ?
C14 Tb1 C15 C16 -137.6(5) . . . . ?
C18 Tb1 C15 C16 -54.3(3) . . . . ?
Tb2 Tb1 C15 C16 124.4(3) . . . . ?
C1 Tb1 C15 C19 71.9(4) . . . . ?
C5 Tb1 C15 C19 -57.0(8) . . . . ?
C31 Tb1 C15 C19 -19.8(4) . . . . ?
C3 Tb1 C15 C19 141.4(4) . . . . ?
C2 Tb1 C15 C19 106.6(4) . . . . ?
C16 Tb1 C15 C19 -111.1(5) . . . . ?
C4 Tb1 C15 C19 -178.1(4) . . . . ?
C17 Tb1 C15 C19 -135.7(5) . . . . ?
C14 Tb1 C15 C19 111.3(5) . . . . ?
C18 Tb1 C15 C19 -165.4(4) . . . . ?
Tb2 Tb1 C15 C19 13.3(5) . . . . ?
C14 C15 C16 C17 8.3(9) . . . . ?
C19 C15 C16 C17 -174.6(5) . . . . ?
Tb1 C15 C16 C17 61.5(5) . . . . ?
C14 C15 C16 Tb1 -53.3(5) . . . . ?
C19 C15 C16 Tb1 123.8(4) . . . . ?
C1 Tb1 C16 C15 4.7(4) . . . . ?
C5 Tb1 C16 C15 -161.6(3) . . . . ?
C31 Tb1 C16 C15 -88.7(3) . . . . ?
C3 Tb1 C16 C15 104.3(3) . . . . ?
C2 Tb1 C16 C15 56.6(4) . . . . ?
C4 Tb1 C16 C15 151.6(3) . . . . ?
C17 Tb1 C16 C15 137.3(4) . . . . ?
C14 Tb1 C16 C15 23.3(3) . . . . ?
C18 Tb1 C16 C15 111.2(3) . . . . ?
Tb2 Tb1 C16 C15 -82.0(3) . . . . ?
C1 Tb1 C16 C17 -132.6(3) . . . . ?
C5 Tb1 C16 C17 61.1(4) . . . . ?
C31 Tb1 C16 C17 134.1(3) . . . . ?
C3 Tb1 C16 C17 -32.9(4) . . . . ?
C2 Tb1 C16 C17 -80.7(3) . . . . ?
C4 Tb1 C16 C17 14.3(4) . . . . ?
C14 Tb1 C16 C17 -114.0(3) . . . . ?
C18 Tb1 C16 C17 -26.0(3) . . . . ?
C15 Tb1 C16 C17 -137.3(4) . . . . ?
Tb2 Tb1 C16 C17 140.8(2) . . . . ?
C15 C16 C17 C18 -2.2(8) . . . . ?
Tb1 C16 C17 C18 60.5(4) . . . . ?
C15 C16 C17 C23 -178.9(5) . . . . ?
Tb1 C16 C17 C23 -116.2(4) . . . . ?
C15 C16 C17 Tb1 -62.7(5) . . . . ?
C1 Tb1 C17 C18 -34.2(5) . . . . ?
C5 Tb1 C17 C18 87.7(3) . . . . ?
C31 Tb1 C17 C18 176.7(3) . . . . ?
C3 Tb1 C17 C18 23.6(3) . . . . ?
C2 Tb1 C17 C18 -5.5(4) . . . . ?
C16 Tb1 C17 C18 -133.0(4) . . . . ?
C4 Tb1 C17 C18 57.0(3) . . . . ?
C14 Tb1 C17 C18 -81.2(3) . . . . ?
C15 Tb1 C17 C18 -108.8(3) . . . . ?
Tb2 Tb1 C17 C18 146.0(3) . . . . ?
C1 Tb1 C17 C16 98.7(4) . . . . ?
C5 Tb1 C17 C16 -139.3(3) . . . . ?
C31 Tb1 C17 C16 -50.3(3) . . . . ?
C3 Tb1 C17 C16 156.5(3) . . . . ?
C2 Tb1 C17 C16 127.4(3) . . . . ?
C4 Tb1 C17 C16 -170.0(3) . . . . ?
C14 Tb1 C17 C16 51.8(3) . . . . ?
C18 Tb1 C17 C16 133.0(4) . . . . ?
C15 Tb1 C17 C16 24.2(3) . . . . ?
Tb2 Tb1 C17 C16 -81.0(3) . . . . ?
C1 Tb1 C17 C23 -150.1(4) . . . . ?
C5 Tb1 C17 C23 -28.1(4) . . . . ?
C31 Tb1 C17 C23 60.9(4) . . . . ?
C3 Tb1 C17 C23 -92.3(4) . . . . ?
C2 Tb1 C17 C23 -121.4(4) . . . . ?
C16 Tb1 C17 C23 111.2(5) . . . . ?
C4 Tb1 C17 C23 -58.8(4) . . . . ?
C14 Tb1 C17 C23 163.0(4) . . . . ?
C18 Tb1 C17 C23 -115.8(5) . . . . ?
C15 Tb1 C17 C23 135.3(4) . . . . ?
Tb2 Tb1 C17 C23 30.2(5) . . . . ?
C16 C17 C18 Tb1 -58.3(4) . . . . ?
C23 C17 C18 Tb1 118.3(4) . . . . ?
C1 Tb1 C18 C17 161.9(3) . . . . ?
C5 Tb1 C18 C17 -107.5(3) . . . . ?
C31 Tb1 C18 C17 -4.8(4) . . . . ?
C3 Tb1 C18 C17 -157.5(3) . . . . ?
C2 Tb1 C18 C17 175.6(3) . . . . ?
C16 Tb1 C18 C17 27.3(3) . . . . ?
C4 Tb1 C18 C17 -127.1(3) . . . . ?
C14 Tb1 C18 C17 87.7(3) . . . . ?
C15 Tb1 C18 C17 57.3(3) . . . . ?
Tb2 Tb1 C18 C17 -118.8(4) . . . . ?
C14 C15 C19 C21 172.7(5) . . . . ?
C16 C15 C19 C21 -4.6(7) . . . . ?
Tb1 C15 C19 C21 82.0(5) . . . . ?
C14 C15 C19 C20 51.0(6) . . . . ?
C16 C15 C19 C20 -126.4(5) . . . . ?
Tb1 C15 C19 C20 -39.8(6) . . . . ?
C14 C15 C19 C22 -67.7(6) . . . . ?
C16 C15 C19 C22 114.9(5) . . . . ?
Tb1 C15 C19 C22 -158.5(3) . . . . ?
C18 C17 C23 C24' -38(2) . . . . ?
C16 C17 C23 C24' 139(2) . . . . ?
Tb1 C17 C23 C24' 54(2) . . . . ?
C18 C17 C23 C26 117.8(5) . . . . ?
C16 C17 C23 C26 -65.3(6) . . . . ?
Tb1 C17 C23 C26 -150.2(4) . . . . ?
C18 C17 C23 C26' -169.5(18) . . . . ?
C16 C17 C23 C26' 7.4(19) . . . . ?
Tb1 C17 C23 C26' -77.5(18) . . . . ?
C18 C17 C23 C24 -122.1(5) . . . . ?
C16 C17 C23 C24 54.8(6) . . . . ?
Tb1 C17 C23 C24 -30.1(5) . . . . ?
C18 C17 C23 C25 -2.2(7) . . . . ?
C16 C17 C23 C25 174.7(5) . . . . ?
Tb1 C17 C23 C25 89.8(5) . . . . ?
C18 C17 C23 C25' 77.2(16) . . . . ?
C16 C17 C23 C25' -105.9(16) . . . . ?
Tb1 C17 C23 C25' 169.2(16) . . . . ?
C31 Tb2 C27 C28 -85.2(3) . . . . ?
O2 Tb2 C27 C28 96.4(3) . . . . ?
O1 Tb2 C27 C28 22.5(4) . . . . ?
C5 Tb2 C27 C28 -143.8(3) . . . . ?
C1 Tb2 C27 C28 -179.4(3) . . . . ?
C29 Tb2 C27 C28 -23.3(3) . . . . ?
C30 Tb2 C27 C28 -54.4(3) . . . . ?
Tb1 Tb2 C27 C28 -134.2(3) . . . . ?
Tb2 C27 C28 C29 46.1(5) . . . . ?
Tb2 C27 C28 C32 -129.1(4) . . . . ?
C31 Tb2 C28 C27 88.2(3) . . . . ?
O2 Tb2 C28 C27 -88.0(3) . . . . ?
O1 Tb2 C28 C27 -164.0(3) . . . . ?
C5 Tb2 C28 C27 76.0(5) . . . . ?
C1 Tb2 C28 C27 0.6(3) . . . . ?
C29 Tb2 C28 C27 140.3(5) . . . . ?
C30 Tb2 C28 C27 113.3(3) . . . . ?
Tb1 Tb2 C28 C27 50.1(3) . . . . ?
C31 Tb2 C28 C29 -52.0(3) . . . . ?
O2 Tb2 C28 C29 131.8(3) . . . . ?
O1 Tb2 C28 C29 55.8(3) . . . . ?
C5 Tb2 C28 C29 -64.2(5) . . . . ?
C1 Tb2 C28 C29 -139.6(3) . . . . ?
C27 Tb2 C28 C29 -140.3(5) . . . . ?
C30 Tb2 C28 C29 -27.0(3) . . . . ?
Tb1 Tb2 C28 C29 -90.2(3) . . . . ?
C31 Tb2 C28 C32 -158.1(4) . . . . ?
O2 Tb2 C28 C32 25.7(4) . . . . ?
O1 Tb2 C28 C32 -50.3(4) . . . . ?
C5 Tb2 C28 C32 -170.3(4) . . . . ?
C1 Tb2 C28 C32 114.3(4) . . . . ?
C29 Tb2 C28 C32 -106.1(5) . . . . ?
C27 Tb2 C28 C32 113.7(5) . . . . ?
C30 Tb2 C28 C32 -133.1(5) . . . . ?
Tb1 Tb2 C28 C32 163.8(4) . . . . ?
C27 C28 C29 C30 19.9(8) . . . . ?
C32 C28 C29 C30 -164.8(5) . . . . ?
Tb2 C28 C29 C30 66.9(5) . . . . ?
C27 C28 C29 Tb2 -47.0(5) . . . . ?
C32 C28 C29 Tb2 128.4(4) . . . . ?
C31 Tb2 C29 C28 117.5(3) . . . . ?
O2 Tb2 C29 C28 -57.0(3) . . . . ?
O1 Tb2 C29 C28 -128.6(3) . . . . ?
C5 Tb2 C29 C28 149.8(3) . . . . ?
C1 Tb2 C29 C28 50.4(3) . . . . ?
C27 Tb2 C29 C28 22.1(3) . . . . ?
C30 Tb2 C29 C28 133.7(4) . . . . ?
Tb1 Tb2 C29 C28 101.0(3) . . . . ?
C31 Tb2 C29 C30 -16.2(3) . . . . ?
O2 Tb2 C29 C30 169.3(2) . . . . ?
O1 Tb2 C29 C30 97.7(3) . . . . ?
C5 Tb2 C29 C30 16.1(4) . . . . ?
C1 Tb2 C29 C30 -83.3(3) . . . . ?
C27 Tb2 C29 C30 -111.6(3) . . . . ?
C28 Tb2 C29 C30 -133.7(4) . . . . ?
Tb1 Tb2 C29 C30 -32.7(3) . . . . ?
C28 C29 C30 C31 -36.3(8) . . . . ?
Tb2 C29 C30 C31 30.9(5) . . . . ?
C28 C29 C30 C36 145.0(5) . . . . ?
Tb2 C29 C30 C36 -147.7(4) . . . . ?
C28 C29 C30 Tb2 -67.3(5) . . . . ?
O2 Tb2 C30 C31 -170.3(3) . . . . ?
O1 Tb2 C30 C31 125.1(3) . . . . ?
C5 Tb2 C30 C31 40.5(3) . . . . ?
C1 Tb2 C30 C31 -36.1(4) . . . . ?
C29 Tb2 C30 C31 -151.4(5) . . . . ?
C27 Tb2 C30 C31 -96.7(3) . . . . ?
C28 Tb2 C30 C31 -125.0(3) . . . . ?
Tb1 Tb2 C30 C31 -2.8(3) . . . . ?
C31 Tb2 C30 C29 151.4(5) . . . . ?
O2 Tb2 C30 C29 -18.9(4) . . . . ?
O1 Tb2 C30 C29 -83.6(3) . . . . ?
C5 Tb2 C30 C29 -168.2(3) . . . . ?
C1 Tb2 C30 C29 115.2(3) . . . . ?
C27 Tb2 C30 C29 54.7(3) . . . . ?
C28 Tb2 C30 C29 26.3(3) . . . . ?
Tb1 Tb2 C30 C29 148.5(3) . . . . ?
C31 Tb2 C30 C36 -108.8(8) . . . . ?
O2 Tb2 C30 C36 80.9(7) . . . . ?
O1 Tb2 C30 C36 16.2(7) . . . . ?
C5 Tb2 C30 C36 -68.3(7) . . . . ?
C1 Tb2 C30 C36 -145.0(6) . . . . ?
C29 Tb2 C30 C36 99.8(7) . . . . ?
C27 Tb2 C30 C36 154.5(7) . . . . ?
C28 Tb2 C30 C36 126.2(7) . . . . ?
Tb1 Tb2 C30 C36 -111.6(7) . . . . ?
C29 C30 C31 Tb2 -32.7(5) . . . . ?
C36 C30 C31 Tb2 145.8(4) . . . . ?
C29 C30 C31 Tb1 -15(2) . . . . ?
C36 C30 C31 Tb1 163.7(16) . . . . ?
Tb2 C30 C31 Tb1 17.9(18) . . . . ?
O1 Tb2 C31 C30 -60.8(3) . . . . ?
C5 Tb2 C31 C30 -139.9(3) . . . . ?
C1 Tb2 C31 C30 147.9(3) . . . . ?
C29 Tb2 C31 C30 17.0(3) . . . . ?
C27 Tb2 C31 C30 75.3(3) . . . . ?
C28 Tb2 C31 C30 45.1(3) . . . . ?
Tb1 Tb2 C31 C30 176.4(4) . . . . ?
O1 Tb2 C31 Tb1 122.84(12) . . . . ?
C5 Tb2 C31 Tb1 43.73(13) . . . . ?
C1 Tb2 C31 Tb1 -28.48(15) . . . . ?
C29 Tb2 C31 Tb1 -159.4(2) . . . . ?
C27 Tb2 C31 Tb1 -101.11(15) . . . . ?
C30 Tb2 C31 Tb1 -176.4(4) . . . . ?
C28 Tb2 C31 Tb1 -131.31(16) . . . . ?
C1 Tb1 C31 C30 12.1(19) . . . . ?
C5 Tb1 C31 C30 -63.1(19) . . . . ?
C3 Tb1 C31 C30 -36(2) . . . . ?
C2 Tb1 C31 C30 1(2) . . . . ?
C16 Tb1 C31 C30 155.9(19) . . . . ?
C4 Tb1 C31 C30 -61.9(19) . . . . ?
C14 Tb1 C31 C30 103.8(19) . . . . ?
C18 Tb1 C31 C30 -178.4(18) . . . . ?
C15 Tb1 C31 C30 125.8(19) . . . . ?
Tb2 Tb1 C31 C30 -18.1(18) . . . . ?
C1 Tb1 C31 Tb2 30.21(15) . . . . ?
C5 Tb1 C31 Tb2 -45.02(13) . . . . ?
C3 Tb1 C31 Tb2 -18.2(3) . . . . ?
C2 Tb1 C31 Tb2 19.2(2) . . . . ?
C16 Tb1 C31 Tb2 173.98(15) . . . . ?
C4 Tb1 C31 Tb2 -43.85(17) . . . . ?
C17 Tb1 C31 Tb2 -162.89(12) . . . . ?
C14 Tb1 C31 Tb2 121.84(15) . . . . ?
C18 Tb1 C31 Tb2 -160.37(19) . . . . ?
C15 Tb1 C31 Tb2 143.91(14) . . . . ?
C27 C28 C32 C33 0.9(7) . . . . ?
C29 C28 C32 C33 -174.7(5) . . . . ?
Tb2 C28 C32 C33 -90.4(5) . . . . ?
C27 C28 C32 C35 -117.5(5) . . . . ?
C29 C28 C32 C35 66.9(6) . . . . ?
Tb2 C28 C32 C35 151.1(4) . . . . ?
C27 C28 C32 C34 121.3(5) . . . . ?
C29 C28 C32 C34 -54.3(6) . . . . ?
Tb2 C28 C32 C34 29.9(6) . . . . ?
C31 C30 C36 C39 -3.8(7) . . . . ?
C29 C30 C36 C39 174.9(4) . . . . ?
Tb2 C30 C36 C39 87.4(7) . . . . ?
C31 C30 C36 C37 -124.7(5) . . . . ?
C29 C30 C36 C37 53.9(6) . . . . ?
Tb2 C30 C36 C37 -33.5(9) . . . . ?
C31 C30 C36 C38 115.6(5) . . . . ?
C29 C30 C36 C38 -65.8(5) . . . . ?
Tb2 C30 C36 C38 -153.2(6) . . . . ?
C31 Tb2 O1 C43 126.0(4) . . . . ?
O2 Tb2 O1 C43 -51.9(4) . . . . ?
C5 Tb2 O1 C43 -157.8(4) . . . . ?
C1 Tb2 O1 C43 -110.5(4) . . . . ?
C29 Tb2 O1 C43 68.1(4) . . . . ?
C27 Tb2 O1 C43 31.2(5) . . . . ?
C30 Tb2 O1 C43 99.8(4) . . . . ?
C28 Tb2 O1 C43 42.7(4) . . . . ?
Tb1 Tb2 O1 C43 -178.9(3) . . . . ?
C31 Tb2 O1 C40 -29.7(4) . . . . ?
O2 Tb2 O1 C40 152.4(3) . . . . ?
C5 Tb2 O1 C40 46.5(3) . . . . ?
C1 Tb2 O1 C40 93.8(4) . . . . ?
C29 Tb2 O1 C40 -87.6(3) . . . . ?
C27 Tb2 O1 C40 -124.5(3) . . . . ?
C30 Tb2 O1 C40 -55.9(3) . . . . ?
C28 Tb2 O1 C40 -113.0(3) . . . . ?
Tb1 Tb2 O1 C40 25.4(4) . . . . ?
C43 O1 C40 C41 -9.1(5) . . . . ?
Tb2 O1 C40 C41 151.3(3) . . . . ?
O1 C40 C41 C42 -16.4(6) . . . . ?
C40 C41 C42 C43 34.3(5) . . . . ?
C40 O1 C43 C42 31.5(5) . . . . ?
Tb2 O1 C43 C42 -126.4(4) . . . . ?
C41 C42 C43 O1 -40.8(5) . . . . ?
O1 Tb2 O2 C47' 160(3) . . . . ?
C5 Tb2 O2 C47' -121(3) . . . . ?
C1 Tb2 O2 C47' -49(3) . . . . ?
C29 Tb2 O2 C47' 79(3) . . . . ?
C27 Tb2 O2 C47' 23(3) . . . . ?
C30 Tb2 O2 C47' 90(3) . . . . ?
C28 Tb2 O2 C47' 53(3) . . . . ?
Tb1 Tb2 O2 C47' -74(3) . . . . ?
O1 Tb2 O2 C44 -69.6(3) . . . . ?
C5 Tb2 O2 C44 9.7(4) . . . . ?
C1 Tb2 O2 C44 80.9(3) . . . . ?
C29 Tb2 O2 C44 -150.7(3) . . . . ?
C27 Tb2 O2 C44 153.4(3) . . . . ?
C30 Tb2 O2 C44 -139.5(4) . . . . ?
C28 Tb2 O2 C44 -176.9(3) . . . . ?
Tb1 Tb2 O2 C44 56.5(4) . . . . ?
O1 Tb2 O2 C47 159.2(10) . . . . ?
C5 Tb2 O2 C47 -121.5(10) . . . . ?
C1 Tb2 O2 C47 -50.3(10) . . . . ?
C29 Tb2 O2 C47 78.1(10) . . . . ?
C27 Tb2 O2 C47 22.2(10) . . . . ?
C30 Tb2 O2 C47 89.3(10) . . . . ?
C28 Tb2 O2 C47 51.9(10) . . . . ?
Tb1 Tb2 O2 C47 -74.7(10) . . . . ?
C47' O2 C44 C45' -5(5) . . . . ?
C47 O2 C44 C45' -1(2) . . . . ?
Tb2 O2 C44 C45' -139.4(19) . . . . ?
C47' O2 C44 C45 7(5) . . . . ?
C47 O2 C44 C45 10.6(15) . . . . ?
Tb2 O2 C44 C45 -127.4(8) . . . . ?
O2 C44 C45 C46 9.2(11) . . . . ?
C45' C44 C45 C46 104(6) . . . . ?
C44 C45 C46 C47 -24.2(15) . . . . ?
C44 O2 C47 C46 -25.8(19) . . . . ?
Tb2 O2 C47 C46 106.4(12) . . . . ?
C45 C46 C47 O2 30.7(19) . . . . ?
O2 C44 C45' C46' 5(3) . . . . ?
C45 C44 C45' C46' -84(6) . . . . ?
C44 C45' C46' C47' -4(6) . . . . ?
C44 O2 C47' C46' 3(8) . . . . ?
Tb2 O2 C47' C46' 133(5) . . . . ?
C45' C46' C47' O2 1(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.228
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.136


# start Validation Reply Form
_vrf_PLAT412_ra04fr              
;
PROBLEM: Short Intra XH3 .. XHn H16 ..H26E 1.63 Ang.
RESPONSE: This is a minor component (10%) of a disordered
t-butyl group, and there is probably considerable uncertainty
in its position.
;
####################################################################### 
# 
# 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_ra08fr
_database_code_depnum_ccdc_archive 'CCDC 1855359'
_audit_update_record             
;
2018-07-12 deposited with the CCDC.
2018-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H82 O2 Sc2'
_chemical_formula_weight         769.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Sc Sc 0.3119 1.5331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

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

_cell_length_a                   10.09676(6)
_cell_length_b                   20.06909(10)
_cell_length_c                   22.20033(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4498.51(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    71242
_cell_measurement_theta_min      3.9650
_cell_measurement_theta_max      76.0100

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1688
_exptl_absorpt_coefficient_mu    2.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.27710
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43c (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Atlas, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3543
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            122020
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.98
_diffrn_reflns_theta_max         76.22
_reflns_number_total             9406
_reflns_number_gt                9152
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97

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

 The t-butyl group at C23 is disordered over two positions. The THF at O2
 is also disordered over two positions; the O2 site is common to both.
 Appropriate restraints were employed to improve refinement stability,
 but the dimensions of the minor components are not entirely satisfactory.
 Dimensions of disordered groups should always be interpreted with
 caution.

 CH and CH2 hydrogen atoms of the pentadienyl ligands were refined freely,
 but with C-H distance restraints (SADI) for chemically equivalent
 hydrogens.

 The compound crystallizes by accident in a chiral (Sohncke) space group;
 it is not enantiomerically pure.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0463P)²+0.8559P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.006(3)
_chemical_absolute_configuration .
_refine_ls_number_reflns         9406
_refine_ls_number_parameters     556
_refine_ls_number_restraints     98
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0739
_refine_ls_wR_factor_gt          0.0730
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.26980(2) 0.468894(13) 0.450612(11) 0.01573(6) Uani 1 1 d . . .
Sc2 Sc 0.38208(2) 0.531581(13) 0.342964(11) 0.01642(6) Uani 1 1 d . B .
C1 C 0.44863(14) 0.43442(7) 0.39923(6) 0.0175(3) Uani 1 1 d D . .
H1 H 0.5439(15) 0.4353(9) 0.4076(8) 0.018(4) Uiso 1 1 d D . .
C2 C 0.39115(15) 0.37164(7) 0.40433(6) 0.0173(3) Uani 1 1 d . . .
C3 C 0.25239(15) 0.36110(7) 0.39597(6) 0.0185(3) Uani 1 1 d D . .
H3 H 0.219(2) 0.3180(8) 0.4071(9) 0.028(5) Uiso 1 1 d D . .
C4 C 0.16088(15) 0.40275(7) 0.36366(7) 0.0181(3) Uani 1 1 d . . .
C5 C 0.18531(13) 0.46997(7) 0.35564(6) 0.0180(3) Uani 1 1 d D . .
H5 H 0.1122(16) 0.4934(8) 0.3344(7) 0.014(4) Uiso 1 1 d D . .
C6 C 0.46993(15) 0.30811(7) 0.42331(7) 0.0209(3) Uani 1 1 d . . .
C7 C 0.61702(18) 0.32171(9) 0.43309(10) 0.0374(4) Uani 1 1 d . . .
H7A H 0.6281 0.3525 0.4669 0.056 Uiso 1 1 calc R . .
H7B H 0.6547 0.3415 0.3966 0.056 Uiso 1 1 calc R . .
H7C H 0.6627 0.2798 0.4420 0.056 Uiso 1 1 calc R . .
C8 C 0.4148(2) 0.27703(8) 0.48103(8) 0.0317(4) Uani 1 1 d . . .
H8A H 0.4269 0.3081 0.5147 0.048 Uiso 1 1 calc R . .
H8B H 0.4619 0.2354 0.4896 0.048 Uiso 1 1 calc R . .
H8C H 0.3202 0.2677 0.4758 0.048 Uiso 1 1 calc R . .
C9 C 0.45756(19) 0.25555(8) 0.37299(8) 0.0310(4) Uani 1 1 d . . .
H9A H 0.5045 0.2149 0.3850 0.047 Uiso 1 1 calc R . .
H9B H 0.4965 0.2730 0.3358 0.047 Uiso 1 1 calc R . .
H9C H 0.3638 0.2453 0.3662 0.047 Uiso 1 1 calc R . .
C10 C 0.03821(14) 0.36630(7) 0.33686(7) 0.0197(3) Uani 1 1 d . . .
C11 C -0.07136(16) 0.41465(8) 0.31795(8) 0.0273(3) Uani 1 1 d . . .
H11A H -0.1463 0.3895 0.3015 0.041 Uiso 1 1 calc R . .
H11B H -0.0373 0.4451 0.2871 0.041 Uiso 1 1 calc R . .
H11C H -0.1007 0.4403 0.3531 0.041 Uiso 1 1 calc R . .
C12 C 0.08698(17) 0.32925(8) 0.28022(7) 0.0264(3) Uani 1 1 d . . .
H12A H 0.1249 0.3614 0.2518 0.040 Uiso 1 1 calc R . .
H12B H 0.0123 0.3062 0.2612 0.040 Uiso 1 1 calc R . .
H12C H 0.1547 0.2966 0.2917 0.040 Uiso 1 1 calc R . .
C13 C -0.02386(16) 0.31449(8) 0.37922(7) 0.0251(3) Uani 1 1 d . . .
H13A H 0.0414 0.2798 0.3883 0.038 Uiso 1 1 calc R . .
H13B H -0.1012 0.2944 0.3597 0.038 Uiso 1 1 calc R . .
H13C H -0.0514 0.3363 0.4167 0.038 Uiso 1 1 calc R . .
C14 C 0.41489(15) 0.44989(7) 0.54506(7) 0.0226(3) Uani 1 1 d D . .
H14A H 0.5104(14) 0.4534(10) 0.5440(9) 0.031(5) Uiso 1 1 d D . .
H14B H 0.3764(19) 0.4070(7) 0.5428(9) 0.023(5) Uiso 1 1 d D . .
C15 C 0.34195(15) 0.50559(7) 0.56095(6) 0.0199(3) Uani 1 1 d . . .
C16 C 0.20158(15) 0.51240(7) 0.55451(7) 0.0200(3) Uani 1 1 d D . .
H16 H 0.1674(18) 0.5565(7) 0.5630(8) 0.016(4) Uiso 1 1 d D . .
C17 C 0.10292(14) 0.46442(8) 0.53829(6) 0.0213(3) Uani 1 1 d . A .
C18 C 0.12767(16) 0.39865(7) 0.52378(7) 0.0211(3) Uani 1 1 d D . .
H18A H 0.2042(16) 0.3769(9) 0.5380(8) 0.021(4) Uiso 1 1 d D . .
H18B H 0.0582(18) 0.3701(9) 0.5108(9) 0.029(5) Uiso 1 1 d D . .
C19 C 0.42223(16) 0.56566(7) 0.58632(7) 0.0223(3) Uani 1 1 d . . .
C20 C 0.53937(17) 0.58543(8) 0.54615(8) 0.0278(3) Uani 1 1 d . . .
H20A H 0.5955 0.6174 0.5676 0.042 Uiso 1 1 calc R . .
H20B H 0.5061 0.6058 0.5090 0.042 Uiso 1 1 calc R . .
H20C H 0.5914 0.5457 0.5362 0.042 Uiso 1 1 calc R . .
C21 C 0.33974(18) 0.62853(8) 0.59644(8) 0.0279(3) Uani 1 1 d . . .
H21A H 0.3016 0.6431 0.5581 0.042 Uiso 1 1 calc R . .
H21B H 0.3964 0.6639 0.6127 0.042 Uiso 1 1 calc R . .
H21C H 0.2683 0.6189 0.6250 0.042 Uiso 1 1 calc R . .
C22 C 0.47674(18) 0.54330(8) 0.64796(7) 0.0300(3) Uani 1 1 d . . .
H22A H 0.5273 0.5798 0.6661 0.045 Uiso 1 1 calc R . .
H22B H 0.5346 0.5046 0.6425 0.045 Uiso 1 1 calc R . .
H22C H 0.4029 0.5313 0.6745 0.045 Uiso 1 1 calc R . .
C23 C -0.04275(15) 0.48980(8) 0.53583(7) 0.0248(3) Uani 1 1 d D . .
C24 C -0.0563(3) 0.55303(17) 0.4956(2) 0.0539(12) Uani 0.625(5) 1 d PD A 1
H24A H -0.1497 0.5660 0.4931 0.081 Uiso 0.625(5) 1 calc PR A 1
H24B H -0.0229 0.5433 0.4551 0.081 Uiso 0.625(5) 1 calc PR A 1
H24C H -0.0049 0.5896 0.5132 0.081 Uiso 0.625(5) 1 calc PR A 1
C25 C -0.1382(3) 0.43966(17) 0.50423(18) 0.0415(9) Uani 0.625(5) 1 d PDU A 1
H25A H -0.2278 0.4584 0.5032 0.062 Uiso 0.625(5) 1 calc PR A 1
H25B H -0.1393 0.3976 0.5267 0.062 Uiso 0.625(5) 1 calc PR A 1
H25C H -0.1076 0.4314 0.4630 0.062 Uiso 0.625(5) 1 calc PR A 1
C26 C -0.0903(3) 0.5029(3) 0.59725(15) 0.0687(18) Uani 0.625(5) 1 d PD A 1
H26A H -0.0825 0.4622 0.6214 0.103 Uiso 0.625(5) 1 calc PR A 1
H26B H -0.1832 0.5169 0.5958 0.103 Uiso 0.625(5) 1 calc PR A 1
H26C H -0.0368 0.5383 0.6155 0.103 Uiso 0.625(5) 1 calc PR A 1
C24' C -0.1099(6) 0.4717(3) 0.4819(2) 0.0380(13) Uiso 0.375(5) 1 d PDU A 2
H24D H -0.0638 0.4910 0.4472 0.057 Uiso 0.375(5) 1 calc PR A 2
H24E H -0.2010 0.4885 0.4833 0.057 Uiso 0.375(5) 1 calc PR A 2
H24F H -0.1113 0.4230 0.4782 0.057 Uiso 0.375(5) 1 calc PR A 2
C25' C -0.1106(5) 0.4586(2) 0.5937(2) 0.0272(11) Uiso 0.375(5) 1 d PD A 2
H25D H -0.1053 0.4099 0.5917 0.041 Uiso 0.375(5) 1 calc PR A 2
H25E H -0.2037 0.4723 0.5953 0.041 Uiso 0.375(5) 1 calc PR A 2
H25F H -0.0648 0.4744 0.6299 0.041 Uiso 0.375(5) 1 calc PR A 2
C26' C -0.0559(5) 0.5664(2) 0.5461(2) 0.0316(11) Uiso 0.375(5) 1 d PD A 2
H26D H -0.1486 0.5797 0.5409 0.047 Uiso 0.375(5) 1 calc PR A 2
H26E H -0.0006 0.5901 0.5168 0.047 Uiso 0.375(5) 1 calc PR A 2
H26F H -0.0268 0.5775 0.5870 0.047 Uiso 0.375(5) 1 calc PR A 2
C27 C 0.59689(15) 0.55821(7) 0.39036(7) 0.0202(3) Uani 1 1 d D . .
H27A H 0.6824(15) 0.5394(10) 0.3918(9) 0.024(5) Uiso 1 1 d D . .
H27B H 0.5333(17) 0.5464(9) 0.4211(7) 0.021(5) Uiso 1 1 d D . .
C28 C 0.57482(15) 0.61622(7) 0.35876(7) 0.0203(3) Uani 1 1 d . . .
C29 C 0.44847(15) 0.64772(7) 0.35611(7) 0.0223(3) Uani 1 1 d D . .
H29 H 0.446(2) 0.6857(8) 0.3295(8) 0.024(5) Uiso 1 1 d D . .
C30 C 0.33478(15) 0.64135(7) 0.39713(7) 0.0195(3) Uani 1 1 d . . .
C31 C 0.29748(15) 0.58245(7) 0.42411(7) 0.0190(3) Uani 1 1 d D . .
H31 H 0.2175(17) 0.5865(10) 0.4494(8) 0.025(5) Uiso 1 1 d D . .
C32 C 0.68851(15) 0.64860(8) 0.32254(8) 0.0245(3) Uani 1 1 d . . .
C33 C 0.81533(17) 0.60711(9) 0.32258(9) 0.0337(4) Uani 1 1 d . . .
H33A H 0.8463 0.6013 0.3641 0.051 Uiso 1 1 calc R . .
H33B H 0.8836 0.6300 0.2990 0.051 Uiso 1 1 calc R . .
H33C H 0.7974 0.5634 0.3047 0.051 Uiso 1 1 calc R . .
C34 C 0.65153(18) 0.66156(10) 0.25665(9) 0.0371(4) Uani 1 1 d . . .
H34A H 0.7243 0.6850 0.2366 0.056 Uiso 1 1 calc R . .
H34B H 0.5713 0.6890 0.2550 0.056 Uiso 1 1 calc R . .
H34C H 0.6354 0.6190 0.2363 0.056 Uiso 1 1 calc R . .
C35 C 0.7212(2) 0.71502(9) 0.35343(10) 0.0377(4) Uani 1 1 d . . .
H35A H 0.7456 0.7068 0.3955 0.057 Uiso 1 1 calc R . .
H35B H 0.6436 0.7443 0.3520 0.057 Uiso 1 1 calc R . .
H35C H 0.7954 0.7364 0.3325 0.057 Uiso 1 1 calc R . .
C36 C 0.25930(16) 0.70838(7) 0.40736(7) 0.0224(3) Uani 1 1 d . . .
C37 C 0.22236(19) 0.74409(8) 0.34837(8) 0.0311(3) Uani 1 1 d . . .
H37A H 0.1807 0.7870 0.3577 0.047 Uiso 1 1 calc R . .
H37B H 0.1604 0.7164 0.3254 0.047 Uiso 1 1 calc R . .
H37C H 0.3025 0.7517 0.3244 0.047 Uiso 1 1 calc R . .
C38 C 0.35118(18) 0.75446(8) 0.44379(9) 0.0322(4) Uani 1 1 d . . .
H38A H 0.3727 0.7334 0.4824 0.048 Uiso 1 1 calc R . .
H38B H 0.3064 0.7970 0.4511 0.048 Uiso 1 1 calc R . .
H38C H 0.4329 0.7623 0.4210 0.048 Uiso 1 1 calc R . .
C39 C 0.13069(17) 0.69967(8) 0.44288(8) 0.0297(3) Uani 1 1 d . . .
H39A H 0.0710 0.6699 0.4208 0.045 Uiso 1 1 calc R . .
H39B H 0.0881 0.7432 0.4482 0.045 Uiso 1 1 calc R . .
H39C H 0.1505 0.6804 0.4824 0.045 Uiso 1 1 calc R . .
O1 O 0.26660(11) 0.57190(6) 0.25905(5) 0.0266(2) Uani 1 1 d . . .
C40 C 0.12902(15) 0.59247(8) 0.26038(7) 0.0228(3) Uani 1 1 d . . .
H40A H 0.1073 0.6130 0.2997 0.027 Uiso 1 1 calc R . .
H40B H 0.0701 0.5537 0.2540 0.027 Uiso 1 1 calc R . .
C41 C 0.11180(17) 0.64325(9) 0.20935(8) 0.0296(3) Uani 1 1 d . . .
H41A H 0.0624 0.6236 0.1752 0.036 Uiso 1 1 calc R . .
H41B H 0.0642 0.6834 0.2237 0.036 Uiso 1 1 calc R . .
C42 C 0.2533(2) 0.66035(10) 0.19104(9) 0.0361(4) Uani 1 1 d . . .
H42A H 0.2585 0.6728 0.1480 0.043 Uiso 1 1 calc R . .
H42B H 0.2894 0.6971 0.2158 0.043 Uiso 1 1 calc R . .
C43 C 0.32447(18) 0.59643(10) 0.20303(8) 0.0336(4) Uani 1 1 d . . .
H43A H 0.3101 0.5643 0.1698 0.040 Uiso 1 1 calc R . .
H43B H 0.4208 0.6042 0.2077 0.040 Uiso 1 1 calc R . .
O2 O 0.47479(10) 0.48025(6) 0.26184(5) 0.0239(2) Uani 1 1 d D . .
C44 C 0.3875(2) 0.43980(17) 0.22589(13) 0.0257(6) Uani 0.774(9) 1 d PDU B 1
H44C H 0.3894 0.4537 0.1831 0.031 Uiso 0.774(9) 1 calc PR B 1
H44D H 0.2952 0.4423 0.2409 0.031 Uiso 0.774(9) 1 calc PR B 1
C45 C 0.4436(4) 0.37087(13) 0.23369(18) 0.0413(9) Uani 0.774(9) 1 d PDU B 1
H45C H 0.4229 0.3428 0.1983 0.050 Uiso 0.774(9) 1 calc PR B 1
H45D H 0.4067 0.3494 0.2702 0.050 Uiso 0.774(9) 1 calc PR B 1
C46 C 0.5919(4) 0.38061(17) 0.2399(2) 0.0419(8) Uani 0.774(9) 1 d PDU B 1
H46C H 0.6371 0.3727 0.2010 0.050 Uiso 0.774(9) 1 calc PR B 1
H46D H 0.6290 0.3499 0.2704 0.050 Uiso 0.774(9) 1 calc PR B 1
C47 C 0.6079(4) 0.4536(2) 0.2598(3) 0.0257(11) Uani 0.774(9) 1 d PDU B 1
H47A H 0.6502 0.4561 0.3000 0.031 Uiso 0.774(9) 1 calc PR B 1
H47B H 0.6629 0.4786 0.2306 0.031 Uiso 0.774(9) 1 calc PR B 1
C44' C 0.3958(8) 0.4183(5) 0.2420(5) 0.025(2) Uiso 0.226(9) 1 d PDU B 2
H44A H 0.3566 0.3962 0.2777 0.030 Uiso 0.226(9) 1 calc PR B 2
H44B H 0.3230 0.4317 0.2148 0.030 Uiso 0.226(9) 1 calc PR B 2
C45' C 0.4871(8) 0.3709(4) 0.2101(4) 0.022(2) Uiso 0.226(9) 1 d PDU B 2
H45A H 0.4711 0.3244 0.2233 0.026 Uiso 0.226(9) 1 calc PR B 2
H45B H 0.4749 0.3736 0.1660 0.026 Uiso 0.226(9) 1 calc PR B 2
C46' C 0.6136(10) 0.3919(5) 0.2266(5) 0.026(3) Uiso 0.226(9) 1 d PDU B 2
H46A H 0.6633 0.4051 0.1900 0.032 Uiso 0.226(9) 1 calc PR B 2
H46B H 0.6616 0.3545 0.2458 0.032 Uiso 0.226(9) 1 calc PR B 2
C47' C 0.6081(13) 0.4507(7) 0.2702(8) 0.019(4) Uiso 0.226(9) 1 d PDU B 2
H47C H 0.6200 0.4354 0.3123 0.023 Uiso 0.226(9) 1 calc PR B 2
H47D H 0.6780 0.4836 0.2607 0.023 Uiso 0.226(9) 1 calc PR B 2


_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
Sc1 C1 2.2451(14) . ?
Sc1 C5 2.2745(13) . ?
Sc1 C31 2.3702(14) . ?
Sc1 C3 2.4865(14) . ?
Sc1 C2 2.5232(14) . ?
Sc1 C16 2.5606(15) . ?
Sc1 C17 2.5760(14) . ?
Sc1 C18 2.5856(15) . ?
Sc1 C14 2.5861(16) . ?
Sc1 C4 2.5880(15) . ?
Sc1 C15 2.6595(15) . ?
Sc1 Sc2 2.9291(4) . ?
Sc2 C31 2.2398(15) . ?
Sc2 O2 2.2761(11) . ?
Sc2 O1 2.3419(11) . ?
Sc2 C5 2.3570(14) . ?
Sc2 C1 2.4113(14) . ?
Sc2 C29 2.4427(15) . ?
Sc2 C27 2.4692(16) . ?
Sc2 C30 2.5548(15) . ?
Sc2 C28 2.6067(15) . ?
C1 C2 1.392(2) . ?
C2 C3 1.429(2) . ?
C2 C6 1.5609(19) . ?
C3 C4 1.438(2) . ?
C4 C5 1.383(2) . ?
C4 C10 1.557(2) . ?
C6 C7 1.526(2) . ?
C6 C8 1.530(2) . ?
C6 C9 1.541(2) . ?
C10 C11 1.530(2) . ?
C10 C13 1.536(2) . ?
C10 C12 1.542(2) . ?
C14 C15 1.384(2) . ?
C15 C16 1.431(2) . ?
C15 C19 1.558(2) . ?
C16 C17 1.431(2) . ?
C17 C18 1.382(2) . ?
C17 C23 1.557(2) . ?
C19 C21 1.528(2) . ?
C19 C20 1.534(2) . ?
C19 C22 1.542(2) . ?
C23 C24' 1.423(5) . ?
C23 C26 1.469(3) . ?
C23 C24 1.558(4) . ?
C23 C26' 1.559(5) . ?
C23 C25 1.560(3) . ?
C23 C25' 1.584(5) . ?
C27 C28 1.377(2) . ?
C28 C29 1.425(2) . ?
C28 C32 1.545(2) . ?
C29 C30 1.471(2) . ?
C30 C31 1.378(2) . ?
C30 C36 1.5627(19) . ?
C32 C33 1.527(2) . ?
C32 C34 1.532(2) . ?
C32 C35 1.535(2) . ?
C36 C39 1.529(2) . ?
C36 C37 1.539(2) . ?
C36 C38 1.539(2) . ?
O1 C40 1.4495(19) . ?
O1 C43 1.4596(19) . ?
C40 C41 1.534(2) . ?
C41 C42 1.525(3) . ?
C42 C43 1.494(3) . ?
O2 C44 1.440(2) . ?
O2 C47 1.448(4) . ?
O2 C47' 1.482(12) . ?
O2 C44' 1.541(8) . ?
C44 C45 1.505(4) . ?
C45 C46 1.517(4) . ?
C46 C47 1.539(5) . ?
C44' C45' 1.502(10) . ?
C45' C46' 1.394(11) . ?
C46' C47' 1.528(13) . ?

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
C1 Sc1 C5 80.42(5) . . ?
C1 Sc1 C31 94.32(5) . . ?
C5 Sc1 C31 78.76(5) . . ?
C1 Sc1 C3 62.66(5) . . ?
C5 Sc1 C3 61.93(5) . . ?
C31 Sc1 C3 136.36(5) . . ?
C1 Sc1 C2 33.29(5) . . ?
C5 Sc1 C2 79.16(5) . . ?
C31 Sc1 C2 125.83(5) . . ?
C3 Sc1 C2 33.14(5) . . ?
C1 Sc1 C16 141.18(5) . . ?
C5 Sc1 C16 136.96(5) . . ?
C31 Sc1 C16 85.84(5) . . ?
C3 Sc1 C16 135.82(5) . . ?
C2 Sc1 C16 139.57(5) . . ?
C1 Sc1 C17 154.06(5) . . ?
C5 Sc1 C17 117.09(5) . . ?
C31 Sc1 C17 107.35(5) . . ?
C3 Sc1 C17 106.99(5) . . ?
C2 Sc1 C17 126.76(5) . . ?
C16 Sc1 C17 32.36(5) . . ?
C1 Sc1 C18 126.69(5) . . ?
C5 Sc1 C18 112.29(5) . . ?
C31 Sc1 C18 138.22(5) . . ?
C3 Sc1 C18 78.05(5) . . ?
C2 Sc1 C18 95.95(5) . . ?
C16 Sc1 C18 58.05(5) . . ?
C17 Sc1 C18 31.05(5) . . ?
C1 Sc1 C14 84.89(5) . . ?
C5 Sc1 C14 164.89(5) . . ?
C31 Sc1 C14 106.04(5) . . ?
C3 Sc1 C14 107.90(5) . . ?
C2 Sc1 C14 86.62(5) . . ?
C16 Sc1 C14 58.15(5) . . ?
C17 Sc1 C14 75.68(5) . . ?
C18 Sc1 C14 74.01(5) . . ?
C1 Sc1 C4 78.74(5) . . ?
C5 Sc1 C4 32.23(5) . . ?
C31 Sc1 C4 110.98(5) . . ?
C3 Sc1 C4 32.84(5) . . ?
C2 Sc1 C4 60.39(5) . . ?
C16 Sc1 C4 137.10(5) . . ?
C17 Sc1 C4 105.54(5) . . ?
C18 Sc1 C4 87.31(5) . . ?
C14 Sc1 C4 140.34(5) . . ?
C1 Sc1 C15 109.45(5) . . ?
C5 Sc1 C15 162.53(5) . . ?
C31 Sc1 C15 85.99(5) . . ?
C3 Sc1 C15 135.21(5) . . ?
C2 Sc1 C15 117.15(5) . . ?
C16 Sc1 C15 31.75(5) . . ?
C17 Sc1 C15 59.53(5) . . ?
C18 Sc1 C15 74.00(5) . . ?
C14 Sc1 C15 30.56(5) . . ?
C4 Sc1 C15 160.99(5) . . ?
C1 Sc1 Sc2 53.60(4) . . ?
C5 Sc1 Sc2 52.03(4) . . ?
C31 Sc1 Sc2 48.61(4) . . ?
C3 Sc1 Sc2 90.17(3) . . ?
C2 Sc1 Sc2 79.16(3) . . ?
C16 Sc1 Sc2 133.83(3) . . ?
C17 Sc1 Sc2 152.21(4) . . ?
C18 Sc1 Sc2 164.07(4) . . ?
C14 Sc1 Sc2 120.37(4) . . ?
C4 Sc1 Sc2 77.07(3) . . ?
C15 Sc1 Sc2 121.77(3) . . ?
C31 Sc2 O2 178.13(5) . . ?
C31 Sc2 O1 107.00(5) . . ?
O2 Sc2 O1 74.44(4) . . ?
C31 Sc2 C5 79.72(5) . . ?
O2 Sc2 C5 101.75(5) . . ?
O1 Sc2 C5 81.75(4) . . ?
C31 Sc2 C1 93.34(5) . . ?
O2 Sc2 C1 85.94(4) . . ?
O1 Sc2 C1 146.12(5) . . ?
C5 Sc2 C1 75.45(5) . . ?
C31 Sc2 C29 64.77(5) . . ?
O2 Sc2 C29 114.43(5) . . ?
O1 Sc2 C29 84.38(5) . . ?
C5 Sc2 C29 135.86(5) . . ?
C1 Sc2 C29 129.29(5) . . ?
C31 Sc2 C27 83.89(5) . . ?
O2 Sc2 C27 94.24(5) . . ?
O1 Sc2 C27 134.55(5) . . ?
C5 Sc2 C27 143.42(5) . . ?
C1 Sc2 C27 73.11(5) . . ?
C29 Sc2 C27 60.10(5) . . ?
C31 Sc2 C30 32.56(5) . . ?
O2 Sc2 C30 147.09(5) . . ?
O1 Sc2 C30 89.05(5) . . ?
C5 Sc2 C30 103.80(5) . . ?
C1 Sc2 C30 120.37(5) . . ?
C29 Sc2 C30 34.14(5) . . ?
C27 Sc2 C30 77.11(5) . . ?
C31 Sc2 C28 83.08(5) . . ?
O2 Sc2 C28 95.41(4) . . ?
O1 Sc2 C28 104.69(5) . . ?
C5 Sc2 C28 162.76(5) . . ?
C1 Sc2 C28 104.43(5) . . ?
C29 Sc2 C28 32.58(5) . . ?
C27 Sc2 C28 31.34(5) . . ?
C30 Sc2 C28 60.95(5) . . ?
C31 Sc2 Sc1 52.55(4) . . ?
O2 Sc2 Sc1 127.61(3) . . ?
O1 Sc2 Sc1 127.21(3) . . ?
C5 Sc2 Sc1 49.53(3) . . ?
C1 Sc2 Sc1 48.54(3) . . ?
C29 Sc2 Sc1 114.74(4) . . ?
C27 Sc2 Sc1 94.89(4) . . ?
C30 Sc2 Sc1 85.07(3) . . ?
C28 Sc2 Sc1 117.33(3) . . ?
C2 C1 Sc1 84.39(9) . . ?
C2 C1 Sc2 131.15(10) . . ?
Sc1 C1 Sc2 77.87(4) . . ?
C1 C2 C3 122.16(13) . . ?
C1 C2 C6 123.29(13) . . ?
C3 C2 C6 114.44(12) . . ?
C1 C2 Sc1 62.31(8) . . ?
C3 C2 Sc1 72.02(8) . . ?
C6 C2 Sc1 140.31(9) . . ?
C2 C3 C4 127.50(13) . . ?
C2 C3 Sc1 74.84(8) . . ?
C4 C3 Sc1 77.46(8) . . ?
C5 C4 C3 121.11(13) . . ?
C5 C4 C10 123.45(13) . . ?
C3 C4 C10 115.39(12) . . ?
C5 C4 Sc1 61.30(8) . . ?
C3 C4 Sc1 69.69(8) . . ?
C10 C4 Sc1 149.79(10) . . ?
C4 C5 Sc1 86.47(9) . . ?
C4 C5 Sc2 132.65(10) . . ?
Sc1 C5 Sc2 78.43(4) . . ?
C7 C6 C8 107.95(15) . . ?
C7 C6 C9 107.73(14) . . ?
C8 C6 C9 107.36(13) . . ?
C7 C6 C2 112.86(13) . . ?
C8 C6 C2 111.93(13) . . ?
C9 C6 C2 108.79(12) . . ?
C11 C10 C13 107.60(13) . . ?
C11 C10 C12 108.23(13) . . ?
C13 C10 C12 107.65(12) . . ?
C11 C10 C4 112.46(12) . . ?
C13 C10 C4 114.14(12) . . ?
C12 C10 C4 106.51(12) . . ?
C15 C14 Sc1 77.65(9) . . ?
C14 C15 C16 125.35(14) . . ?
C14 C15 C19 116.11(14) . . ?
C16 C15 C19 118.52(13) . . ?
C14 C15 Sc1 71.79(9) . . ?
C16 C15 Sc1 70.31(8) . . ?
C19 C15 Sc1 133.61(10) . . ?
C15 C16 C17 130.55(14) . . ?
C15 C16 Sc1 77.94(9) . . ?
C17 C16 Sc1 74.41(8) . . ?
C18 C17 C16 125.13(14) . . ?
C18 C17 C23 118.37(13) . . ?
C16 C17 C23 116.49(13) . . ?
C18 C17 Sc1 74.86(9) . . ?
C16 C17 Sc1 73.23(8) . . ?
C23 C17 Sc1 125.44(10) . . ?
C17 C18 Sc1 74.09(8) . . ?
C21 C19 C20 106.99(13) . . ?
C21 C19 C22 107.72(13) . . ?
C20 C19 C22 108.43(14) . . ?
C21 C19 C15 114.10(13) . . ?
C20 C19 C15 113.03(12) . . ?
C22 C19 C15 106.35(12) . . ?
C24' C23 C17 113.3(2) . . ?
C26 C23 C17 109.54(19) . . ?
C26 C23 C24 111.0(3) . . ?
C17 C23 C24 111.67(16) . . ?
C24' C23 C26' 109.5(3) . . ?
C17 C23 C26' 113.4(2) . . ?
C26 C23 C25 109.3(2) . . ?
C17 C23 C25 112.85(16) . . ?
C24 C23 C25 102.3(2) . . ?
C24' C23 C25' 112.0(3) . . ?
C17 C23 C25' 104.5(2) . . ?
C26' C23 C25' 103.5(3) . . ?
C28 C27 Sc2 79.85(9) . . ?
C27 C28 C29 122.74(14) . . ?
C27 C28 C32 120.03(14) . . ?
C29 C28 C32 117.20(13) . . ?
C27 C28 Sc2 68.81(9) . . ?
C29 C28 Sc2 67.37(8) . . ?
C32 C28 Sc2 139.36(11) . . ?
C28 C29 C30 129.39(13) . . ?
C28 C29 Sc2 80.05(8) . . ?
C30 C29 Sc2 77.11(8) . . ?
C31 C30 C29 123.86(13) . . ?
C31 C30 C36 122.82(13) . . ?
C29 C30 C36 113.32(12) . . ?
C31 C30 Sc2 61.04(8) . . ?
C29 C30 Sc2 68.75(8) . . ?
C36 C30 Sc2 154.41(11) . . ?
C30 C31 Sc2 86.40(9) . . ?
C30 C31 Sc1 164.83(11) . . ?
Sc2 C31 Sc1 78.84(5) . . ?
C33 C32 C34 107.31(15) . . ?
C33 C32 C35 107.02(14) . . ?
C34 C32 C35 109.37(15) . . ?
C33 C32 C28 113.16(13) . . ?
C34 C32 C28 112.79(13) . . ?
C35 C32 C28 107.02(14) . . ?
C39 C36 C37 106.63(14) . . ?
C39 C36 C38 108.03(14) . . ?
C37 C36 C38 108.26(13) . . ?
C39 C36 C30 113.00(12) . . ?
C37 C36 C30 113.29(13) . . ?
C38 C36 C30 107.44(13) . . ?
C40 O1 C43 107.76(12) . . ?
C40 O1 Sc2 124.01(9) . . ?
C43 O1 Sc2 126.51(10) . . ?
O1 C40 C41 106.43(12) . . ?
C42 C41 C40 103.90(13) . . ?
C43 C42 C41 102.11(14) . . ?
O1 C43 C42 104.42(14) . . ?
C44 O2 C47 110.08(19) . . ?
C47' O2 C44' 100.5(7) . . ?
C44 O2 Sc2 116.22(11) . . ?
C47 O2 Sc2 125.0(2) . . ?
C47' O2 Sc2 117.1(6) . . ?
C44' O2 Sc2 112.2(3) . . ?
O2 C44 C45 102.9(2) . . ?
C44 C45 C46 105.3(2) . . ?
C45 C46 C47 104.6(2) . . ?
O2 C47 C46 105.3(3) . . ?
C45' C44' O2 109.2(6) . . ?
C46' C45' C44' 104.3(7) . . ?
C45' C46' C47' 111.5(8) . . ?
O2 C47' C46' 105.2(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Sc1 Sc2 C31 -140.77(7) . . . . ?
C5 Sc1 Sc2 C31 110.98(7) . . . . ?
C3 Sc1 Sc2 C31 164.17(6) . . . . ?
C2 Sc1 Sc2 C31 -164.39(6) . . . . ?
C16 Sc1 Sc2 C31 -11.43(7) . . . . ?
C17 Sc1 Sc2 C31 34.96(9) . . . . ?
C18 Sc1 Sc2 C31 122.25(14) . . . . ?
C14 Sc1 Sc2 C31 -84.86(6) . . . . ?
C4 Sc1 Sc2 C31 133.79(6) . . . . ?
C15 Sc1 Sc2 C31 -49.05(6) . . . . ?
C1 Sc1 Sc2 O2 36.87(6) . . . . ?
C5 Sc1 Sc2 O2 -71.38(6) . . . . ?
C31 Sc1 Sc2 O2 177.65(6) . . . . ?
C3 Sc1 Sc2 O2 -18.19(5) . . . . ?
C2 Sc1 Sc2 O2 13.26(5) . . . . ?
C16 Sc1 Sc2 O2 166.22(6) . . . . ?
C17 Sc1 Sc2 O2 -147.40(8) . . . . ?
C18 Sc1 Sc2 O2 -60.10(14) . . . . ?
C14 Sc1 Sc2 O2 92.79(5) . . . . ?
C4 Sc1 Sc2 O2 -48.56(5) . . . . ?
C15 Sc1 Sc2 O2 128.59(5) . . . . ?
C1 Sc1 Sc2 O1 136.06(6) . . . . ?
C5 Sc1 Sc2 O1 27.82(6) . . . . ?
C31 Sc1 Sc2 O1 -83.16(6) . . . . ?
C3 Sc1 Sc2 O1 81.01(5) . . . . ?
C2 Sc1 Sc2 O1 112.45(5) . . . . ?
C16 Sc1 Sc2 O1 -94.59(6) . . . . ?
C17 Sc1 Sc2 O1 -48.21(9) . . . . ?
C18 Sc1 Sc2 O1 39.09(14) . . . . ?
C14 Sc1 Sc2 O1 -168.02(6) . . . . ?
C4 Sc1 Sc2 O1 50.63(5) . . . . ?
C15 Sc1 Sc2 O1 -132.21(6) . . . . ?
C1 Sc1 Sc2 C5 108.25(7) . . . . ?
C31 Sc1 Sc2 C5 -110.98(7) . . . . ?
C3 Sc1 Sc2 C5 53.19(6) . . . . ?
C2 Sc1 Sc2 C5 84.63(6) . . . . ?
C16 Sc1 Sc2 C5 -122.41(7) . . . . ?
C17 Sc1 Sc2 C5 -76.02(9) . . . . ?
C18 Sc1 Sc2 C5 11.27(14) . . . . ?
C14 Sc1 Sc2 C5 164.16(6) . . . . ?
C4 Sc1 Sc2 C5 22.82(6) . . . . ?
C15 Sc1 Sc2 C5 -160.03(6) . . . . ?
C5 Sc1 Sc2 C1 -108.25(7) . . . . ?
C31 Sc1 Sc2 C1 140.77(7) . . . . ?
C3 Sc1 Sc2 C1 -55.06(6) . . . . ?
C2 Sc1 Sc2 C1 -23.61(6) . . . . ?
C16 Sc1 Sc2 C1 129.34(7) . . . . ?
C17 Sc1 Sc2 C1 175.73(9) . . . . ?
C18 Sc1 Sc2 C1 -96.97(14) . . . . ?
C14 Sc1 Sc2 C1 55.92(6) . . . . ?
C4 Sc1 Sc2 C1 -85.43(6) . . . . ?
C15 Sc1 Sc2 C1 91.72(6) . . . . ?
C1 Sc1 Sc2 C29 -121.55(6) . . . . ?
C5 Sc1 Sc2 C29 130.20(6) . . . . ?
C31 Sc1 Sc2 C29 19.22(6) . . . . ?
C3 Sc1 Sc2 C29 -176.61(5) . . . . ?
C2 Sc1 Sc2 C29 -145.17(5) . . . . ?
C16 Sc1 Sc2 C29 7.79(6) . . . . ?
C17 Sc1 Sc2 C29 54.18(9) . . . . ?
C18 Sc1 Sc2 C29 141.47(14) . . . . ?
C14 Sc1 Sc2 C29 -65.64(6) . . . . ?
C4 Sc1 Sc2 C29 153.02(5) . . . . ?
C15 Sc1 Sc2 C29 -29.83(6) . . . . ?
C1 Sc1 Sc2 C27 -62.31(6) . . . . ?
C5 Sc1 Sc2 C27 -170.56(6) . . . . ?
C31 Sc1 Sc2 C27 78.46(6) . . . . ?
C3 Sc1 Sc2 C27 -117.37(5) . . . . ?
C2 Sc1 Sc2 C27 -85.92(5) . . . . ?
C16 Sc1 Sc2 C27 67.03(6) . . . . ?
C17 Sc1 Sc2 C27 113.42(8) . . . . ?
C18 Sc1 Sc2 C27 -159.29(14) . . . . ?
C14 Sc1 Sc2 C27 -6.39(5) . . . . ?
C4 Sc1 Sc2 C27 -147.74(5) . . . . ?
C15 Sc1 Sc2 C27 29.41(5) . . . . ?
C1 Sc1 Sc2 C30 -138.89(6) . . . . ?
C5 Sc1 Sc2 C30 112.86(6) . . . . ?
C31 Sc1 Sc2 C30 1.88(6) . . . . ?
C3 Sc1 Sc2 C30 166.05(5) . . . . ?
C2 Sc1 Sc2 C30 -162.51(5) . . . . ?
C16 Sc1 Sc2 C30 -9.55(6) . . . . ?
C17 Sc1 Sc2 C30 36.84(8) . . . . ?
C18 Sc1 Sc2 C30 124.13(14) . . . . ?
C14 Sc1 Sc2 C30 -82.98(5) . . . . ?
C4 Sc1 Sc2 C30 135.67(5) . . . . ?
C15 Sc1 Sc2 C30 -47.17(5) . . . . ?
C1 Sc1 Sc2 C28 -85.28(6) . . . . ?
C5 Sc1 Sc2 C28 166.47(6) . . . . ?
C31 Sc1 Sc2 C28 55.49(6) . . . . ?
C3 Sc1 Sc2 C28 -140.34(5) . . . . ?
C2 Sc1 Sc2 C28 -108.90(5) . . . . ?
C16 Sc1 Sc2 C28 44.06(6) . . . . ?
C17 Sc1 Sc2 C28 90.45(8) . . . . ?
C18 Sc1 Sc2 C28 177.74(14) . . . . ?
C14 Sc1 Sc2 C28 -29.37(6) . . . . ?
C4 Sc1 Sc2 C28 -170.72(5) . . . . ?
C15 Sc1 Sc2 C28 6.44(6) . . . . ?
C5 Sc1 C1 C2 -84.81(9) . . . . ?
C31 Sc1 C1 C2 -162.63(8) . . . . ?
C3 Sc1 C1 C2 -21.55(8) . . . . ?
C16 Sc1 C1 C2 108.64(10) . . . . ?
C17 Sc1 C1 C2 50.34(16) . . . . ?
C18 Sc1 C1 C2 25.92(11) . . . . ?
C14 Sc1 C1 C2 91.63(9) . . . . ?
C4 Sc1 C1 C2 -52.07(8) . . . . ?
C15 Sc1 C1 C2 110.11(8) . . . . ?
Sc2 Sc1 C1 C2 -134.22(10) . . . . ?
C5 Sc1 C1 Sc2 49.40(4) . . . . ?
C31 Sc1 C1 Sc2 -28.41(5) . . . . ?
C3 Sc1 C1 Sc2 112.66(5) . . . . ?
C2 Sc1 C1 Sc2 134.22(10) . . . . ?
C16 Sc1 C1 Sc2 -117.14(7) . . . . ?
C17 Sc1 C1 Sc2 -175.45(10) . . . . ?
C18 Sc1 C1 Sc2 160.14(5) . . . . ?
C14 Sc1 C1 Sc2 -134.16(5) . . . . ?
C4 Sc1 C1 Sc2 82.14(4) . . . . ?
C15 Sc1 C1 Sc2 -115.68(4) . . . . ?
C31 Sc2 C1 C2 101.50(14) . . . . ?
O2 Sc2 C1 C2 -80.24(13) . . . . ?
O1 Sc2 C1 C2 -26.26(18) . . . . ?
C5 Sc2 C1 C2 23.02(13) . . . . ?
C29 Sc2 C1 C2 161.23(12) . . . . ?
C27 Sc2 C1 C2 -175.92(14) . . . . ?
C30 Sc2 C1 C2 120.70(13) . . . . ?
C28 Sc2 C1 C2 -174.79(13) . . . . ?
Sc1 Sc2 C1 C2 71.30(13) . . . . ?
C31 Sc2 C1 Sc1 30.19(5) . . . . ?
O2 Sc2 C1 Sc1 -151.54(4) . . . . ?
O1 Sc2 C1 Sc1 -97.56(7) . . . . ?
C5 Sc2 C1 Sc1 -48.28(4) . . . . ?
C29 Sc2 C1 Sc1 89.93(6) . . . . ?
C27 Sc2 C1 Sc1 112.78(5) . . . . ?
C30 Sc2 C1 Sc1 49.39(6) . . . . ?
C28 Sc2 C1 Sc1 113.90(4) . . . . ?
Sc1 C1 C2 C3 42.12(14) . . . . ?
Sc2 C1 C2 C3 -26.4(2) . . . . ?
Sc1 C1 C2 C6 -134.03(12) . . . . ?
Sc2 C1 C2 C6 157.45(11) . . . . ?
Sc2 C1 C2 Sc1 -68.52(10) . . . . ?
C5 Sc1 C2 C1 89.02(9) . . . . ?
C31 Sc1 C2 C1 21.55(11) . . . . ?
C3 Sc1 C2 C1 143.35(13) . . . . ?
C16 Sc1 C2 C1 -113.65(10) . . . . ?
C17 Sc1 C2 C1 -155.15(8) . . . . ?
C18 Sc1 C2 C1 -159.36(9) . . . . ?
C14 Sc1 C2 C1 -85.83(9) . . . . ?
C4 Sc1 C2 C1 117.15(10) . . . . ?
C15 Sc1 C2 C1 -84.31(9) . . . . ?
Sc2 Sc1 C2 C1 35.97(8) . . . . ?
C1 Sc1 C2 C3 -143.35(13) . . . . ?
C5 Sc1 C2 C3 -54.33(8) . . . . ?
C31 Sc1 C2 C3 -121.80(9) . . . . ?
C16 Sc1 C2 C3 103.00(10) . . . . ?
C17 Sc1 C2 C3 61.50(10) . . . . ?
C18 Sc1 C2 C3 57.29(9) . . . . ?
C14 Sc1 C2 C3 130.82(9) . . . . ?
C4 Sc1 C2 C3 -26.20(8) . . . . ?
C15 Sc1 C2 C3 132.34(8) . . . . ?
Sc2 Sc1 C2 C3 -107.38(8) . . . . ?
C1 Sc1 C2 C6 109.79(19) . . . . ?
C5 Sc1 C2 C6 -161.20(16) . . . . ?
C31 Sc1 C2 C6 131.33(15) . . . . ?
C3 Sc1 C2 C6 -106.86(18) . . . . ?
C16 Sc1 C2 C6 -3.9(2) . . . . ?
C17 Sc1 C2 C6 -45.36(18) . . . . ?
C18 Sc1 C2 C6 -49.58(16) . . . . ?
C14 Sc1 C2 C6 23.95(16) . . . . ?
C4 Sc1 C2 C6 -133.07(17) . . . . ?
C15 Sc1 C2 C6 25.47(17) . . . . ?
Sc2 Sc1 C2 C6 145.75(16) . . . . ?
C1 C2 C3 C4 21.9(2) . . . . ?
C6 C2 C3 C4 -161.60(14) . . . . ?
Sc1 C2 C3 C4 60.57(14) . . . . ?
C1 C2 C3 Sc1 -38.64(13) . . . . ?
C6 C2 C3 Sc1 137.83(11) . . . . ?
C1 Sc1 C3 C2 21.65(8) . . . . ?
C5 Sc1 C3 C2 115.28(9) . . . . ?
C31 Sc1 C3 C2 86.86(10) . . . . ?
C16 Sc1 C3 C2 -114.95(9) . . . . ?
C17 Sc1 C3 C2 -132.59(8) . . . . ?
C18 Sc1 C3 C2 -121.20(9) . . . . ?
C14 Sc1 C3 C2 -52.55(9) . . . . ?
C4 Sc1 C3 C2 134.94(13) . . . . ?
C15 Sc1 C3 C2 -69.01(10) . . . . ?
Sc2 Sc1 C3 C2 69.61(8) . . . . ?
C1 Sc1 C3 C4 -113.29(10) . . . . ?
C5 Sc1 C3 C4 -19.66(8) . . . . ?
C31 Sc1 C3 C4 -48.08(12) . . . . ?
C2 Sc1 C3 C4 -134.94(13) . . . . ?
C16 Sc1 C3 C4 110.11(9) . . . . ?
C17 Sc1 C3 C4 92.47(9) . . . . ?
C18 Sc1 C3 C4 103.86(9) . . . . ?
C14 Sc1 C3 C4 172.51(8) . . . . ?
C15 Sc1 C3 C4 156.05(8) . . . . ?
Sc2 Sc1 C3 C4 -65.33(8) . . . . ?
C2 C3 C4 C5 -24.7(2) . . . . ?
Sc1 C3 C4 C5 34.78(13) . . . . ?
C2 C3 C4 C10 152.95(14) . . . . ?
Sc1 C3 C4 C10 -147.60(12) . . . . ?
C2 C3 C4 Sc1 -59.45(14) . . . . ?
C1 Sc1 C4 C5 -89.87(9) . . . . ?
C31 Sc1 C4 C5 0.47(10) . . . . ?
C3 Sc1 C4 C5 -146.17(13) . . . . ?
C2 Sc1 C4 C5 -119.74(10) . . . . ?
C16 Sc1 C4 C5 107.84(10) . . . . ?
C17 Sc1 C4 C5 116.45(9) . . . . ?
C18 Sc1 C4 C5 141.87(9) . . . . ?
C14 Sc1 C4 C5 -157.38(9) . . . . ?
C15 Sc1 C4 C5 152.47(13) . . . . ?
Sc2 Sc1 C4 C5 -34.98(8) . . . . ?
C1 Sc1 C4 C3 56.30(9) . . . . ?
C5 Sc1 C4 C3 146.17(13) . . . . ?
C31 Sc1 C4 C3 146.64(8) . . . . ?
C2 Sc1 C4 C3 26.43(8) . . . . ?
C16 Sc1 C4 C3 -106.00(10) . . . . ?
C17 Sc1 C4 C3 -97.38(9) . . . . ?
C18 Sc1 C4 C3 -71.96(9) . . . . ?
C14 Sc1 C4 C3 -11.21(12) . . . . ?
C15 Sc1 C4 C3 -61.37(18) . . . . ?
Sc2 Sc1 C4 C3 111.19(8) . . . . ?
C1 Sc1 C4 C10 162.1(2) . . . . ?
C5 Sc1 C4 C10 -108.0(2) . . . . ?
C31 Sc1 C4 C10 -107.52(19) . . . . ?
C3 Sc1 C4 C10 105.8(2) . . . . ?
C2 Sc1 C4 C10 132.3(2) . . . . ?
C16 Sc1 C4 C10 -0.2(2) . . . . ?
C17 Sc1 C4 C10 8.5(2) . . . . ?
C18 Sc1 C4 C10 33.88(19) . . . . ?
C14 Sc1 C4 C10 94.6(2) . . . . ?
C15 Sc1 C4 C10 44.5(3) . . . . ?
Sc2 Sc1 C4 C10 -143.0(2) . . . . ?
C3 C4 C5 Sc1 -37.58(14) . . . . ?
C10 C4 C5 Sc1 145.00(13) . . . . ?
C3 C4 C5 Sc2 33.2(2) . . . . ?
C10 C4 C5 Sc2 -144.27(12) . . . . ?
Sc1 C4 C5 Sc2 70.74(11) . . . . ?
C1 Sc1 C5 C4 84.05(9) . . . . ?
C31 Sc1 C5 C4 -179.55(9) . . . . ?
C3 Sc1 C5 C4 20.01(8) . . . . ?
C2 Sc1 C5 C4 50.23(9) . . . . ?
C16 Sc1 C5 C4 -108.29(10) . . . . ?
C17 Sc1 C5 C4 -75.68(10) . . . . ?
C18 Sc1 C5 C4 -41.81(10) . . . . ?
C14 Sc1 C5 C4 70.3(2) . . . . ?
C15 Sc1 C5 C4 -149.89(15) . . . . ?
Sc2 Sc1 C5 C4 134.87(10) . . . . ?
C1 Sc1 C5 Sc2 -50.82(4) . . . . ?
C31 Sc1 C5 Sc2 45.58(4) . . . . ?
C3 Sc1 C5 Sc2 -114.86(6) . . . . ?
C2 Sc1 C5 Sc2 -84.64(4) . . . . ?
C16 Sc1 C5 Sc2 116.84(6) . . . . ?
C17 Sc1 C5 Sc2 149.45(4) . . . . ?
C18 Sc1 C5 Sc2 -176.68(4) . . . . ?
C14 Sc1 C5 Sc2 -64.6(2) . . . . ?
C4 Sc1 C5 Sc2 -134.87(10) . . . . ?
C15 Sc1 C5 Sc2 75.24(16) . . . . ?
C31 Sc2 C5 C4 -122.98(14) . . . . ?
O2 Sc2 C5 C4 55.84(14) . . . . ?
O1 Sc2 C5 C4 127.96(14) . . . . ?
C1 Sc2 C5 C4 -26.77(13) . . . . ?
C29 Sc2 C5 C4 -158.99(13) . . . . ?
C27 Sc2 C5 C4 -58.18(17) . . . . ?
C30 Sc2 C5 C4 -145.07(13) . . . . ?
C28 Sc2 C5 C4 -118.63(18) . . . . ?
Sc1 Sc2 C5 C4 -74.10(13) . . . . ?
C31 Sc2 C5 Sc1 -48.88(5) . . . . ?
O2 Sc2 C5 Sc1 129.94(4) . . . . ?
O1 Sc2 C5 Sc1 -157.94(5) . . . . ?
C1 Sc2 C5 Sc1 47.33(4) . . . . ?
C29 Sc2 C5 Sc1 -84.89(7) . . . . ?
C27 Sc2 C5 Sc1 15.92(10) . . . . ?
C30 Sc2 C5 Sc1 -70.97(5) . . . . ?
C28 Sc2 C5 Sc1 -44.53(18) . . . . ?
C1 C2 C6 C7 -2.3(2) . . . . ?
C3 C2 C6 C7 -178.77(15) . . . . ?
Sc1 C2 C6 C7 -87.8(2) . . . . ?
C1 C2 C6 C8 119.67(16) . . . . ?
C3 C2 C6 C8 -56.75(17) . . . . ?
Sc1 C2 C6 C8 34.2(2) . . . . ?
C1 C2 C6 C9 -121.85(16) . . . . ?
C3 C2 C6 C9 61.73(17) . . . . ?
Sc1 C2 C6 C9 152.69(13) . . . . ?
C5 C4 C10 C11 -17.5(2) . . . . ?
C3 C4 C10 C11 164.99(13) . . . . ?
Sc1 C4 C10 C11 72.0(2) . . . . ?
C5 C4 C10 C13 -140.40(14) . . . . ?
C3 C4 C10 C13 42.04(18) . . . . ?
Sc1 C4 C10 C13 -50.9(2) . . . . ?
C5 C4 C10 C12 100.95(16) . . . . ?
C3 C4 C10 C12 -76.61(15) . . . . ?
Sc1 C4 C10 C12 -169.57(16) . . . . ?
C1 Sc1 C14 C15 144.00(10) . . . . ?
C5 Sc1 C14 C15 157.59(18) . . . . ?
C31 Sc1 C14 C15 50.96(10) . . . . ?
C3 Sc1 C14 C15 -156.89(9) . . . . ?
C2 Sc1 C14 C15 177.34(10) . . . . ?
C16 Sc1 C14 C15 -23.53(9) . . . . ?
C17 Sc1 C14 C15 -53.33(9) . . . . ?
C18 Sc1 C14 C15 -85.49(10) . . . . ?
C4 Sc1 C14 C15 -150.53(9) . . . . ?
Sc2 Sc1 C14 C15 101.99(9) . . . . ?
Sc1 C14 C15 C16 48.07(15) . . . . ?
Sc1 C14 C15 C19 -130.35(12) . . . . ?
C1 Sc1 C15 C14 -38.38(10) . . . . ?
C5 Sc1 C15 C14 -160.67(15) . . . . ?
C31 Sc1 C15 C14 -131.56(10) . . . . ?
C3 Sc1 C15 C14 32.01(12) . . . . ?
C2 Sc1 C15 C14 -2.98(11) . . . . ?
C16 Sc1 C15 C14 139.87(14) . . . . ?
C17 Sc1 C15 C14 115.61(11) . . . . ?
C18 Sc1 C15 C14 85.53(10) . . . . ?
C4 Sc1 C15 C14 74.51(18) . . . . ?
Sc2 Sc1 C15 C14 -96.94(9) . . . . ?
C1 Sc1 C15 C16 -178.25(8) . . . . ?
C5 Sc1 C15 C16 59.46(19) . . . . ?
C31 Sc1 C15 C16 88.57(9) . . . . ?
C3 Sc1 C15 C16 -107.86(10) . . . . ?
C2 Sc1 C15 C16 -142.85(8) . . . . ?
C17 Sc1 C15 C16 -24.26(8) . . . . ?
C18 Sc1 C15 C16 -54.34(9) . . . . ?
C14 Sc1 C15 C16 -139.87(14) . . . . ?
C4 Sc1 C15 C16 -65.36(17) . . . . ?
Sc2 Sc1 C15 C16 123.19(8) . . . . ?
C1 Sc1 C15 C19 70.67(15) . . . . ?
C5 Sc1 C15 C19 -51.6(2) . . . . ?
C31 Sc1 C15 C19 -22.50(14) . . . . ?
C3 Sc1 C15 C19 141.07(13) . . . . ?
C2 Sc1 C15 C19 106.07(14) . . . . ?
C16 Sc1 C15 C19 -111.08(17) . . . . ?
C17 Sc1 C15 C19 -135.34(16) . . . . ?
C18 Sc1 C15 C19 -165.42(15) . . . . ?
C14 Sc1 C15 C19 109.05(18) . . . . ?
C4 Sc1 C15 C19 -176.43(13) . . . . ?
Sc2 Sc1 C15 C19 12.11(16) . . . . ?
C14 C15 C16 C17 8.4(3) . . . . ?
C19 C15 C16 C17 -173.24(14) . . . . ?
Sc1 C15 C16 C17 57.01(15) . . . . ?
C14 C15 C16 Sc1 -48.64(15) . . . . ?
C19 C15 C16 Sc1 129.74(12) . . . . ?
C1 Sc1 C16 C15 2.63(13) . . . . ?
C5 Sc1 C16 C15 -157.73(9) . . . . ?
C31 Sc1 C16 C15 -89.10(9) . . . . ?
C3 Sc1 C16 C15 105.79(10) . . . . ?
C2 Sc1 C16 C15 55.95(11) . . . . ?
C17 Sc1 C16 C15 138.57(13) . . . . ?
C18 Sc1 C16 C15 113.00(10) . . . . ?
C14 Sc1 C16 C15 22.69(8) . . . . ?
C4 Sc1 C16 C15 154.21(8) . . . . ?
Sc2 Sc1 C16 C15 -80.53(9) . . . . ?
C1 Sc1 C16 C17 -135.95(9) . . . . ?
C5 Sc1 C16 C17 63.69(11) . . . . ?
C31 Sc1 C16 C17 132.33(9) . . . . ?
C3 Sc1 C16 C17 -32.78(12) . . . . ?
C2 Sc1 C16 C17 -82.62(11) . . . . ?
C18 Sc1 C16 C17 -25.57(8) . . . . ?
C14 Sc1 C16 C17 -115.88(10) . . . . ?
C4 Sc1 C16 C17 15.64(12) . . . . ?
C15 Sc1 C16 C17 -138.57(13) . . . . ?
Sc2 Sc1 C16 C17 140.90(7) . . . . ?
C15 C16 C17 C18 -1.5(3) . . . . ?
Sc1 C16 C17 C18 56.93(14) . . . . ?
C15 C16 C17 C23 179.85(15) . . . . ?
Sc1 C16 C17 C23 -121.77(12) . . . . ?
C15 C16 C17 Sc1 -58.39(16) . . . . ?
C1 Sc1 C17 C18 -39.98(16) . . . . ?
C5 Sc1 C17 C18 88.65(10) . . . . ?
C31 Sc1 C17 C18 174.66(9) . . . . ?
C3 Sc1 C17 C18 22.00(10) . . . . ?
C2 Sc1 C17 C18 -8.15(11) . . . . ?
C16 Sc1 C17 C18 -134.76(13) . . . . ?
C14 Sc1 C17 C18 -82.69(9) . . . . ?
C4 Sc1 C17 C18 56.22(10) . . . . ?
C15 Sc1 C17 C18 -110.94(10) . . . . ?
Sc2 Sc1 C17 C18 147.89(8) . . . . ?
C1 Sc1 C17 C16 94.78(14) . . . . ?
C5 Sc1 C17 C16 -136.59(9) . . . . ?
C31 Sc1 C17 C16 -50.58(9) . . . . ?
C3 Sc1 C17 C16 156.77(8) . . . . ?
C2 Sc1 C17 C16 126.61(9) . . . . ?
C18 Sc1 C17 C16 134.76(13) . . . . ?
C14 Sc1 C17 C16 52.07(9) . . . . ?
C4 Sc1 C17 C16 -169.02(8) . . . . ?
C15 Sc1 C17 C16 23.83(8) . . . . ?
Sc2 Sc1 C17 C16 -77.34(11) . . . . ?
C1 Sc1 C17 C23 -154.28(12) . . . . ?
C5 Sc1 C17 C23 -25.65(14) . . . . ?
C31 Sc1 C17 C23 60.36(13) . . . . ?
C3 Sc1 C17 C23 -92.30(12) . . . . ?
C2 Sc1 C17 C23 -122.45(12) . . . . ?
C16 Sc1 C17 C23 110.94(16) . . . . ?
C18 Sc1 C17 C23 -114.30(16) . . . . ?
C14 Sc1 C17 C23 163.01(13) . . . . ?
C4 Sc1 C17 C23 -58.08(13) . . . . ?
C15 Sc1 C17 C23 134.76(14) . . . . ?
Sc2 Sc1 C17 C23 33.59(17) . . . . ?
C16 C17 C18 Sc1 -56.22(13) . . . . ?
C23 C17 C18 Sc1 122.45(12) . . . . ?
C1 Sc1 C18 C17 159.48(9) . . . . ?
C5 Sc1 C18 C17 -105.86(9) . . . . ?
C31 Sc1 C18 C17 -7.67(13) . . . . ?
C3 Sc1 C18 C17 -158.52(10) . . . . ?
C2 Sc1 C18 C17 173.44(9) . . . . ?
C16 Sc1 C18 C17 26.61(8) . . . . ?
C14 Sc1 C18 C17 88.69(9) . . . . ?
C4 Sc1 C18 C17 -126.71(9) . . . . ?
C15 Sc1 C18 C17 56.86(9) . . . . ?
Sc2 Sc1 C18 C17 -115.45(13) . . . . ?
C14 C15 C19 C21 173.40(14) . . . . ?
C16 C15 C19 C21 -5.1(2) . . . . ?
Sc1 C15 C19 C21 84.19(17) . . . . ?
C14 C15 C19 C20 50.86(19) . . . . ?
C16 C15 C19 C20 -127.68(15) . . . . ?
Sc1 C15 C19 C20 -38.4(2) . . . . ?
C14 C15 C19 C22 -68.01(17) . . . . ?
C16 C15 C19 C22 113.46(15) . . . . ?
Sc1 C15 C19 C22 -157.21(12) . . . . ?
C18 C17 C23 C24' -47.8(3) . . . . ?
C16 C17 C23 C24' 131.0(3) . . . . ?
Sc1 C17 C23 C24' 43.3(3) . . . . ?
C18 C17 C23 C26 110.3(3) . . . . ?
C16 C17 C23 C26 -70.9(3) . . . . ?
Sc1 C17 C23 C26 -158.6(3) . . . . ?
C18 C17 C23 C24 -126.4(2) . . . . ?
C16 C17 C23 C24 52.4(3) . . . . ?
Sc1 C17 C23 C24 -35.2(3) . . . . ?
C18 C17 C23 C26' -173.5(2) . . . . ?
C16 C17 C23 C26' 5.3(3) . . . . ?
Sc1 C17 C23 C26' -82.4(3) . . . . ?
C18 C17 C23 C25 -11.8(3) . . . . ?
C16 C17 C23 C25 167.0(2) . . . . ?
Sc1 C17 C23 C25 79.4(2) . . . . ?
C18 C17 C23 C25' 74.4(2) . . . . ?
C16 C17 C23 C25' -106.8(2) . . . . ?
Sc1 C17 C23 C25' 165.5(2) . . . . ?
C31 Sc2 C27 C28 -86.72(9) . . . . ?
O2 Sc2 C27 C28 93.45(9) . . . . ?
O1 Sc2 C27 C28 21.18(12) . . . . ?
C5 Sc2 C27 C28 -150.28(9) . . . . ?
C1 Sc2 C27 C28 177.90(10) . . . . ?
C29 Sc2 C27 C28 -22.38(9) . . . . ?
C30 Sc2 C27 C28 -54.40(9) . . . . ?
Sc1 Sc2 C27 C28 -138.19(8) . . . . ?
Sc2 C27 C28 C29 42.28(14) . . . . ?
Sc2 C27 C28 C32 -135.72(13) . . . . ?
C31 Sc2 C28 C27 89.61(9) . . . . ?
O2 Sc2 C28 C27 -89.26(9) . . . . ?
O1 Sc2 C28 C27 -164.56(9) . . . . ?
C5 Sc2 C28 C27 85.29(18) . . . . ?
C1 Sc2 C28 C27 -2.07(10) . . . . ?
C29 Sc2 C28 C27 142.19(14) . . . . ?
C30 Sc2 C28 C27 114.95(10) . . . . ?
Sc1 Sc2 C28 C27 48.39(10) . . . . ?
C31 Sc2 C28 C29 -52.58(9) . . . . ?
O2 Sc2 C28 C29 128.55(9) . . . . ?
O1 Sc2 C28 C29 53.25(9) . . . . ?
C5 Sc2 C28 C29 -56.9(2) . . . . ?
C1 Sc2 C28 C29 -144.26(9) . . . . ?
C27 Sc2 C28 C29 -142.19(14) . . . . ?
C30 Sc2 C28 C29 -27.24(9) . . . . ?
Sc1 Sc2 C28 C29 -93.80(9) . . . . ?
C31 Sc2 C28 C32 -158.52(16) . . . . ?
O2 Sc2 C28 C32 22.61(16) . . . . ?
O1 Sc2 C28 C32 -52.69(16) . . . . ?
C5 Sc2 C28 C32 -162.84(15) . . . . ?
C1 Sc2 C28 C32 109.80(16) . . . . ?
C29 Sc2 C28 C32 -105.94(19) . . . . ?
C27 Sc2 C28 C32 111.87(19) . . . . ?
C30 Sc2 C28 C32 -133.18(17) . . . . ?
Sc1 Sc2 C28 C32 160.26(14) . . . . ?
C27 C28 C29 C30 21.3(3) . . . . ?
C32 C28 C29 C30 -160.68(15) . . . . ?
Sc2 C28 C29 C30 64.08(15) . . . . ?
C27 C28 C29 Sc2 -42.81(14) . . . . ?
C32 C28 C29 Sc2 135.24(13) . . . . ?
C31 Sc2 C29 C28 119.36(10) . . . . ?
O2 Sc2 C29 C28 -58.78(10) . . . . ?
O1 Sc2 C29 C28 -128.85(9) . . . . ?
C5 Sc2 C29 C28 159.11(8) . . . . ?
C1 Sc2 C29 C28 46.96(11) . . . . ?
C27 Sc2 C29 C28 21.58(8) . . . . ?
C30 Sc2 C29 C28 134.52(14) . . . . ?
Sc1 Sc2 C29 C28 102.56(8) . . . . ?
C31 Sc2 C29 C30 -15.16(8) . . . . ?
O2 Sc2 C29 C30 166.71(8) . . . . ?
O1 Sc2 C29 C30 96.63(9) . . . . ?
C5 Sc2 C29 C30 24.60(12) . . . . ?
C1 Sc2 C29 C30 -87.55(10) . . . . ?
C27 Sc2 C29 C30 -112.94(10) . . . . ?
C28 Sc2 C29 C30 -134.52(14) . . . . ?
Sc1 Sc2 C29 C30 -31.95(9) . . . . ?
C28 C29 C30 C31 -37.8(3) . . . . ?
Sc2 C29 C30 C31 27.58(14) . . . . ?
C28 C29 C30 C36 142.27(16) . . . . ?
Sc2 C29 C30 C36 -152.39(12) . . . . ?
C28 C29 C30 Sc2 -65.34(15) . . . . ?
O2 Sc2 C30 C31 -176.59(9) . . . . ?
O1 Sc2 C30 C31 124.71(10) . . . . ?
C5 Sc2 C30 C31 43.44(10) . . . . ?
C1 Sc2 C30 C31 -37.60(11) . . . . ?
C29 Sc2 C30 C31 -153.93(14) . . . . ?
C27 Sc2 C30 C31 -98.95(10) . . . . ?
C28 Sc2 C30 C31 -127.88(11) . . . . ?
Sc1 Sc2 C30 C31 -2.77(9) . . . . ?
C31 Sc2 C30 C29 153.93(14) . . . . ?
O2 Sc2 C30 C29 -22.66(13) . . . . ?
O1 Sc2 C30 C29 -81.36(9) . . . . ?
C5 Sc2 C30 C29 -162.63(9) . . . . ?
C1 Sc2 C30 C29 116.34(9) . . . . ?
C27 Sc2 C30 C29 54.98(9) . . . . ?
C28 Sc2 C30 C29 26.05(8) . . . . ?
Sc1 Sc2 C30 C29 151.16(8) . . . . ?
C31 Sc2 C30 C36 -106.2(3) . . . . ?
O2 Sc2 C30 C36 77.2(3) . . . . ?
O1 Sc2 C30 C36 18.5(2) . . . . ?
C5 Sc2 C30 C36 -62.8(2) . . . . ?
C1 Sc2 C30 C36 -143.8(2) . . . . ?
C29 Sc2 C30 C36 99.9(3) . . . . ?
C27 Sc2 C30 C36 154.9(2) . . . . ?
C28 Sc2 C30 C36 125.9(3) . . . . ?
Sc1 Sc2 C30 C36 -109.0(2) . . . . ?
C29 C30 C31 Sc2 -29.55(15) . . . . ?
C36 C30 C31 Sc2 150.42(13) . . . . ?
C29 C30 C31 Sc1 -16.4(6) . . . . ?
C36 C30 C31 Sc1 163.6(4) . . . . ?
Sc2 C30 C31 Sc1 13.2(4) . . . . ?
O1 Sc2 C31 C30 -59.27(10) . . . . ?
C5 Sc2 C31 C30 -137.27(10) . . . . ?
C1 Sc2 C31 C30 148.18(9) . . . . ?
C29 Sc2 C31 C30 15.82(9) . . . . ?
C27 Sc2 C31 C30 75.57(9) . . . . ?
C28 Sc2 C31 C30 44.03(9) . . . . ?
Sc1 Sc2 C31 C30 176.52(11) . . . . ?
O1 Sc2 C31 Sc1 124.22(4) . . . . ?
C5 Sc2 C31 Sc1 46.21(4) . . . . ?
C1 Sc2 C31 Sc1 -28.34(5) . . . . ?
C29 Sc2 C31 Sc1 -160.70(6) . . . . ?
C27 Sc2 C31 Sc1 -100.95(5) . . . . ?
C30 Sc2 C31 Sc1 -176.52(11) . . . . ?
C28 Sc2 C31 Sc1 -132.49(5) . . . . ?
C1 Sc1 C31 C30 17.3(5) . . . . ?
C5 Sc1 C31 C30 -62.0(5) . . . . ?
C3 Sc1 C31 C30 -36.7(5) . . . . ?
C2 Sc1 C31 C30 5.6(5) . . . . ?
C16 Sc1 C31 C30 158.4(5) . . . . ?
C17 Sc1 C31 C30 -177.1(4) . . . . ?
C18 Sc1 C31 C30 -173.0(4) . . . . ?
C14 Sc1 C31 C30 103.2(5) . . . . ?
C4 Sc1 C31 C30 -62.3(5) . . . . ?
C15 Sc1 C31 C30 126.5(5) . . . . ?
Sc2 Sc1 C31 C30 -13.4(4) . . . . ?
C1 Sc1 C31 Sc2 30.69(5) . . . . ?
C5 Sc1 C31 Sc2 -48.64(4) . . . . ?
C3 Sc1 C31 Sc2 -23.29(9) . . . . ?
C2 Sc1 C31 Sc2 19.03(7) . . . . ?
C16 Sc1 C31 Sc2 171.76(5) . . . . ?
C17 Sc1 C31 Sc2 -163.75(4) . . . . ?
C18 Sc1 C31 Sc2 -159.61(6) . . . . ?
C14 Sc1 C31 Sc2 116.61(5) . . . . ?
C4 Sc1 C31 Sc2 -48.89(6) . . . . ?
C15 Sc1 C31 Sc2 139.93(5) . . . . ?
C27 C28 C32 C33 4.5(2) . . . . ?
C29 C28 C32 C33 -173.59(15) . . . . ?
Sc2 C28 C32 C33 -87.35(19) . . . . ?
C27 C28 C32 C34 126.57(16) . . . . ?
C29 C28 C32 C34 -51.5(2) . . . . ?
Sc2 C28 C32 C34 34.7(2) . . . . ?
C27 C28 C32 C35 -113.12(17) . . . . ?
C29 C28 C32 C35 68.78(18) . . . . ?
Sc2 C28 C32 C35 155.02(14) . . . . ?
C31 C30 C36 C39 -7.9(2) . . . . ?
C29 C30 C36 C39 172.07(14) . . . . ?
Sc2 C30 C36 C39 82.8(3) . . . . ?
C31 C30 C36 C37 -129.32(16) . . . . ?
C29 C30 C36 C37 50.66(18) . . . . ?
Sc2 C30 C36 C37 -38.6(3) . . . . ?
C31 C30 C36 C38 111.16(17) . . . . ?
C29 C30 C36 C38 -68.86(17) . . . . ?
Sc2 C30 C36 C38 -158.1(2) . . . . ?
C31 Sc2 O1 C40 -31.58(13) . . . . ?
O2 Sc2 O1 C40 149.67(12) . . . . ?
C5 Sc2 O1 C40 44.95(12) . . . . ?
C1 Sc2 O1 C40 92.79(13) . . . . ?
C29 Sc2 O1 C40 -93.03(12) . . . . ?
C27 Sc2 O1 C40 -129.92(11) . . . . ?
C30 Sc2 O1 C40 -59.14(12) . . . . ?
C28 Sc2 O1 C40 -118.71(11) . . . . ?
Sc1 Sc2 O1 C40 23.93(13) . . . . ?
C31 Sc2 O1 C43 131.59(13) . . . . ?
O2 Sc2 O1 C43 -47.16(13) . . . . ?
C5 Sc2 O1 C43 -151.87(14) . . . . ?
C1 Sc2 O1 C43 -104.03(15) . . . . ?
C29 Sc2 O1 C43 70.15(14) . . . . ?
C27 Sc2 O1 C43 33.26(16) . . . . ?
C30 Sc2 O1 C43 104.03(14) . . . . ?
C28 Sc2 O1 C43 44.46(14) . . . . ?
Sc1 Sc2 O1 C43 -172.89(12) . . . . ?
C43 O1 C40 C41 -11.74(18) . . . . ?
Sc2 O1 C40 C41 154.12(10) . . . . ?
O1 C40 C41 C42 -12.94(18) . . . . ?
C40 C41 C42 C43 31.75(18) . . . . ?
C40 O1 C43 C42 32.54(18) . . . . ?
Sc2 O1 C43 C42 -132.86(13) . . . . ?
C41 C42 C43 O1 -39.52(19) . . . . ?
O1 Sc2 O2 C44 -59.97(19) . . . . ?
C5 Sc2 O2 C44 17.91(19) . . . . ?
C1 Sc2 O2 C44 92.12(19) . . . . ?
C29 Sc2 O2 C44 -136.19(19) . . . . ?
C27 Sc2 O2 C44 164.83(19) . . . . ?
C30 Sc2 O2 C44 -122.45(19) . . . . ?
C28 Sc2 O2 C44 -163.74(19) . . . . ?
Sc1 Sc2 O2 C44 65.33(19) . . . . ?
O1 Sc2 O2 C47 155.7(3) . . . . ?
C5 Sc2 O2 C47 -126.4(3) . . . . ?
C1 Sc2 O2 C47 -52.2(3) . . . . ?
C29 Sc2 O2 C47 79.5(3) . . . . ?
C27 Sc2 O2 C47 20.5(3) . . . . ?
C30 Sc2 O2 C47 93.3(3) . . . . ?
C28 Sc2 O2 C47 52.0(3) . . . . ?
Sc1 Sc2 O2 C47 -79.0(3) . . . . ?
O1 Sc2 O2 C47' 161.2(7) . . . . ?
C5 Sc2 O2 C47' -120.9(7) . . . . ?
C1 Sc2 O2 C47' -46.7(7) . . . . ?
C29 Sc2 O2 C47' 85.0(7) . . . . ?
C27 Sc2 O2 C47' 26.0(7) . . . . ?
C30 Sc2 O2 C47' 98.7(7) . . . . ?
C28 Sc2 O2 C47' 57.5(7) . . . . ?
Sc1 Sc2 O2 C47' -73.5(7) . . . . ?
O1 Sc2 O2 C44' -83.3(5) . . . . ?
C5 Sc2 O2 C44' -5.4(5) . . . . ?
C1 Sc2 O2 C44' 68.8(5) . . . . ?
C29 Sc2 O2 C44' -159.5(5) . . . . ?
C27 Sc2 O2 C44' 141.5(5) . . . . ?
C30 Sc2 O2 C44' -145.8(5) . . . . ?
C28 Sc2 O2 C44' 173.0(5) . . . . ?
Sc1 Sc2 O2 C44' 42.0(5) . . . . ?
C47 O2 C44 C45 33.6(4) . . . . ?
Sc2 O2 C44 C45 -115.8(2) . . . . ?
O2 C44 C45 C46 -33.2(3) . . . . ?
C44 C45 C46 C47 21.4(4) . . . . ?
C44 O2 C47 C46 -20.1(5) . . . . ?
Sc2 O2 C47 C46 126.0(3) . . . . ?
C45 C46 C47 O2 -1.7(5) . . . . ?
C47' O2 C44' C45' -29.1(12) . . . . ?
Sc2 O2 C44' C45' -154.3(7) . . . . ?
O2 C44' C45' C46' 17.3(11) . . . . ?
C44' C45' C46' C47' 1.8(12) . . . . ?
C44' O2 C47' C46' 28.6(13) . . . . ?
Sc2 O2 C47' C46' 150.4(8) . . . . ?
C45' C46' C47' O2 -20.7(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        75.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.042

