# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Reiner Anwander'
_publ_contact_author_email       REINER.ANWANDER@KJ.UIB.NO

_publ_section_title              
;
Cationic rare-earth metal SALEN complexes
;
loop_
_publ_author_name
'Reiner Anwander'
'Hans W Gorlitzer'
'Eberhardt Herdtweck'
'Qiancai Liu.'
'Christian Meermann'
;
O.Runte
;
'Peter Sirsch'
'Karl W. Tornroos'

# Attachment 'Compound2c.cif'

# CIF-file generated for qiaa_P027_183 / compound 2c
data_Compound2c
_database_code_depnum_ccdc_archive 'CCDC 687868'

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H74 N3 O3 Si2 Y'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C43 H74 N3 O3 Si2 Y'
_chemical_formula_iupac          ?
_chemical_formula_weight         826.14
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

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

_cell_length_a                   12.0101(2)
_cell_length_b                   12.7094(2)
_cell_length_c                   18.3604(3)
_cell_angle_alpha                100.4807(11)
_cell_angle_beta                 94.9988(8)
_cell_angle_gamma                93.8614(12)
_cell_volume                     2735.40(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    183
_cell_measurement_reflns_used    95031
_cell_measurement_theta_min      2.04
_cell_measurement_theta_max      26.37
_cell_special_details            
; ?
;

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.200
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.003
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             888
_exptl_absorpt_coefficient_mu    1.142
_exptl_crystal_density_meas_temp ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Sortav (R.H. Blessing, 1995)'
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_T_max  0.796

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;
_diffrn_ambient_temperature      183
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'NONIUS FR 591 rotating anode'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'KappaCCD (Nonius)'
_diffrn_measurement_method       rotation
_diffrn_detector_area_resol_mean ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

# number of measured reflections (redundant set)
_diffrn_reflns_number            47530
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_reduction_process 
; ?
;

# number of unique reflections
_reflns_number_total             10853
# number of observed reflections (> n sig(I))
_reflns_number_gt                8978
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_cell_refinement       'DENZO (Z. Otwinowski and W. Minor, 1997)'
_computing_data_reduction        'DENZO (Z. Otwinowski and W. Minor, 1997)'
_computing_structure_solution    'SIR-92 (C. Giacovazzo, 1992)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
Refinement on F^2 for ALL reflections except those
flagged by the user for potential systematic errors.
Weighted R-factors wR and all goodnesses of fit S
are based on F^2, conventional R-factors R are based
on F, with F set to zero for negative F^2. The
observed criterion of F^2 > 2sigma(F^2) is used only
for calculating -R-factor-obs etc. and is not
relevant to the choice of reflections for refinement.
R-factors based on F^2 are statistically about twice
as large as those based on F, and R-factors based on
ALL data will be even larger.

Electron density synthesis with coefficients Fo-Fc

Highest peak 0.30 at 0.2186 0.0446 0.3675 [ 0.44 A from C29 ]
Deepest hole -0.24 at 0.1782 0.0050 0.3454 [ 0.49 A from H29A ]

All hydrogen atoms were calculated in idealized geometry
and refined using a riding group model.

There is an unresolved disorder problem regarding the t-butyl-group
(C28-31).

A Total Potential Solvent Accessible Area Vol of 531.0 Ang^3 was found.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc

_refine_ls_weighting_details     
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+2.2351P] where P=(Fo^2^+2Fc^2^)/3'

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'see _refine_special_details'
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10853
_refine_ls_number_parameters     479
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0939
_refine_ls_wR_factor_gt          0.0909
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_restrained_S_all      0.985
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.049

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Y Y Uani -0.04638(1) 0.58102(1) 0.26608(1) 1.000 0.0289(1) . .
Si1 Si Uani -0.26004(5) 0.68259(5) 0.19471(3) 1.000 0.0413(2) . .
Si2 Si Uani -0.28792(9) 0.44571(8) 0.14400(6) 0.668(3) 0.0465(4) . .
O1 O Uani 0.09393(11) 0.66815(11) 0.34147(7) 1.000 0.0339(4) . .
O2 O Uani 0.05599(11) 0.45938(11) 0.21989(7) 1.000 0.0351(4) . .
O3 O Uani 0.02207(12) 0.69316(11) 0.18453(8) 1.000 0.0401(5) . .
N1 N Uani -0.21026(15) 0.56047(14) 0.18730(10) 1.000 0.0410(6) . .
N2 N Uani -0.10147(13) 0.42659(13) 0.32089(9) 1.000 0.0345(5) . .
N3 N Uani -0.12307(13) 0.65324(12) 0.38268(9) 1.000 0.0314(5) . .
C1 C Uani 0.12307(16) 0.73192(15) 0.40568(10) 1.000 0.0308(6) . .
C2 C Uani 0.04015(16) 0.76681(15) 0.45283(11) 1.000 0.0325(6) . .
C3 C Uani 0.06937(17) 0.84148(15) 0.52005(11) 1.000 0.0359(6) . .
C4 C Uani 0.17797(18) 0.87971(16) 0.54390(11) 1.000 0.0374(7) . .
C5 C Uani 0.26066(17) 0.83886(16) 0.49818(11) 1.000 0.0386(6) . .
C6 C Uani 0.23828(16) 0.76757(16) 0.43107(11) 1.000 0.0335(6) . .
C7 C Uani 0.2126(2) 0.96467(17) 0.61503(13) 1.000 0.0456(7) . .
C8 C Uani 0.2704(3) 1.0627(2) 0.59425(17) 1.000 0.0729(10) . .
C9 C Uani 0.1110(2) 0.9998(2) 0.65509(15) 1.000 0.0693(10) . .
C10 C Uani 0.2918(3) 0.9179(2) 0.66888(16) 1.000 0.0807(11) . .
C11 C Uani 0.33225(16) 0.72774(17) 0.38442(11) 1.000 0.0383(7) . .
C12 C Uani 0.44802(19) 0.7756(3) 0.42122(15) 1.000 0.0664(9) . .
C13 C Uani 0.33130(19) 0.60462(18) 0.37379(12) 1.000 0.0458(7) . .
C14 C Uani 0.31651(18) 0.76008(18) 0.30739(12) 1.000 0.0443(7) . .
C15 C Uani -0.07501(16) 0.72263(15) 0.43845(11) 1.000 0.0331(6) . .
C16 C Uani -0.23773(15) 0.61163(16) 0.39041(11) 1.000 0.0346(6) . .
C17 C Uani -0.24258(16) 0.49957(17) 0.41063(11) 1.000 0.0359(6) . .
C18 C Uani -0.36522(17) 0.47127(19) 0.42332(13) 1.000 0.0452(7) . .
C19 C Uani -0.16551(18) 0.49884(19) 0.48161(12) 1.000 0.0460(8) . .
C20 C Uani -0.21444(17) 0.41365(16) 0.34638(12) 1.000 0.0398(7) . .
C21 C Uani -0.03630(17) 0.35242(16) 0.32991(11) 1.000 0.0370(6) . .
C22 C Uani 0.07104(16) 0.33364(15) 0.30058(11) 1.000 0.0339(6) . .
C23 C Uani 0.13161(18) 0.25486(16) 0.32784(11) 1.000 0.0387(7) . .
C24 C Uani 0.22939(18) 0.22331(17) 0.30025(12) 1.000 0.0398(7) . .
C25 C Uani 0.26324(17) 0.26943(17) 0.24083(11) 1.000 0.0392(7) . .
C26 C Uani 0.20643(16) 0.34461(16) 0.21012(11) 1.000 0.0343(6) . .
C27 C Uani 0.10994(16) 0.38239(15) 0.24289(11) 1.000 0.0323(6) . .
C28 C Uani 0.3014(2) 0.1446(2) 0.33294(13) 1.000 0.0528(8) . .
C29 C Uani 0.2343(4) 0.0768(4) 0.3765(3) 1.000 0.147(2) . .
C30 C Uani 0.3979(4) 0.2105(3) 0.3839(3) 1.000 0.173(3) . .
C31 C Uani 0.3510(3) 0.0689(2) 0.27427(16) 1.000 0.0694(11) . .
C32 C Uani 0.24720(17) 0.38765(17) 0.14254(11) 1.000 0.0378(6) . .
C33 C Uani 0.3466(2) 0.3298(2) 0.11222(13) 1.000 0.0541(8) . .
C34 C Uani 0.15141(18) 0.36861(18) 0.07893(11) 1.000 0.0423(7) . .
C35 C Uani 0.2850(2) 0.50767(18) 0.16507(13) 1.000 0.0484(8) . .
C36 C Uani -0.2527(2) 0.7540(2) 0.11450(14) 1.000 0.0547(8) . .
C37 C Uani -0.4076(2) 0.6908(3) 0.22030(16) 1.000 0.0713(10) . .
C38A C Uani -0.2038(3) 0.3274(2) 0.13255(18) 0.668(3) 0.0846(13) . .
C39A C Uani -0.3632(3) 0.4552(3) 0.05270(17) 0.668(3) 0.0841(11) . .
C40 C Uani 0.0562(2) 0.80721(17) 0.20260(13) 1.000 0.0483(8) . .
C41 C Uani 0.1373(2) 0.8242(2) 0.14683(15) 1.000 0.0665(10) . .
C42 C Uani 0.0855(3) 0.7486(3) 0.07753(16) 1.000 0.0780(11) . .
C43 C Uani 0.0339(2) 0.6546(2) 0.10599(12) 1.000 0.0507(8) . .
C39B C Uani -0.3632(3) 0.4552(3) 0.05270(17) 0.332(3) 0.0841(11) . .
Si3 Si Uani -0.2304(2) 0.45300(16) 0.10741(12) 0.332(3) 0.0459(7) . .
C38B C Uani -0.2038(3) 0.3274(2) 0.13255(18) 0.332(3) 0.0846(13) . .
H3 H Uiso 0.01170 0.86580 0.54950 1.000 0.0430 calc R
H5 H Uiso 0.33690 0.86220 0.51490 1.000 0.0460 calc R
H8A H Uiso 0.33790 1.04290 0.57050 1.000 0.1090 calc R
H8B H Uiso 0.29140 1.11750 0.63920 1.000 0.1090 calc R
H9C H Uiso 0.05710 1.02580 0.62060 1.000 0.1040 calc R
H10A H Uiso 0.35450 0.88950 0.64300 1.000 0.1210 calc R
H10B H Uiso 0.25060 0.85990 0.68670 1.000 0.1210 calc R
H10C H Uiso 0.32070 0.97440 0.71130 1.000 0.1210 calc R
H8C H Uiso 0.21940 1.09140 0.55960 1.000 0.1090 calc R
H9A H Uiso 0.13540 1.05760 0.69780 1.000 0.1040 calc R
H9B H Uiso 0.07520 0.93870 0.67250 1.000 0.1040 calc R
H13A H Uiso 0.38870 0.57990 0.34140 1.000 0.0690 calc R
H13B H Uiso 0.25740 0.57170 0.35090 1.000 0.0690 calc R
H13C H Uiso 0.34720 0.58400 0.42230 1.000 0.0690 calc R
H14A H Uiso 0.31840 0.83850 0.31380 1.000 0.0660 calc R
H14B H Uiso 0.24410 0.72780 0.28140 1.000 0.0660 calc R
H14C H Uiso 0.37700 0.73450 0.27810 1.000 0.0660 calc R
H15 H Uiso -0.12230 0.74840 0.47540 1.000 0.0400 calc R
H16A H Uiso -0.28500 0.60840 0.34300 1.000 0.0420 calc R
H16B H Uiso -0.26930 0.66190 0.42950 1.000 0.0420 calc R
H18A H Uiso -0.41440 0.47450 0.37840 1.000 0.0680 calc R
H18B H Uiso -0.38630 0.52270 0.46540 1.000 0.0680 calc R
H18C H Uiso -0.37300 0.39860 0.43420 1.000 0.0680 calc R
H19A H Uiso -0.08750 0.51540 0.47290 1.000 0.0690 calc R
H19B H Uiso -0.17370 0.42770 0.49500 1.000 0.0690 calc R
H19C H Uiso -0.18610 0.55300 0.52230 1.000 0.0690 calc R
H20A H Uiso -0.22290 0.34300 0.36170 1.000 0.0480 calc R
H20B H Uiso -0.27080 0.41180 0.30340 1.000 0.0480 calc R
H21 H Uiso -0.06160 0.30350 0.35960 1.000 0.0440 calc R
H23 H Uiso 0.10400 0.22280 0.36630 1.000 0.0460 calc R
H25 H Uiso 0.32980 0.24740 0.22030 1.000 0.0470 calc R
H29A H Uiso 0.16710 0.04150 0.34520 1.000 0.2190 calc R
H29B H Uiso 0.21210 0.12280 0.42080 1.000 0.2190 calc R
H29C H Uiso 0.28040 0.02220 0.39180 1.000 0.2190 calc R
H30A H Uiso 0.45470 0.16300 0.39640 1.000 0.2600 calc R
H30B H Uiso 0.36970 0.24660 0.42960 1.000 0.2600 calc R
H30C H Uiso 0.43150 0.26430 0.35850 1.000 0.2600 calc R
H31A H Uiso 0.29110 0.03210 0.23690 1.000 0.1040 calc R
H31B H Uiso 0.38950 0.01580 0.29730 1.000 0.1040 calc R
H31C H Uiso 0.40470 0.10940 0.25040 1.000 0.1040 calc R
H33A H Uiso 0.36600 0.35540 0.06730 1.000 0.0810 calc R
H33B H Uiso 0.32590 0.25220 0.10000 1.000 0.0810 calc R
H33C H Uiso 0.41140 0.34480 0.15000 1.000 0.0810 calc R
H34A H Uiso 0.08600 0.40390 0.09640 1.000 0.0630 calc R
H34B H Uiso 0.13110 0.29130 0.06300 1.000 0.0630 calc R
H34C H Uiso 0.17610 0.39850 0.03680 1.000 0.0630 calc R
H35A H Uiso 0.34990 0.51810 0.20270 1.000 0.0730 calc R
H35B H Uiso 0.22350 0.54630 0.18570 1.000 0.0730 calc R
H35C H Uiso 0.30580 0.53540 0.12120 1.000 0.0730 calc R
H36A H Uiso -0.17560 0.75760 0.10080 1.000 0.0820 calc R
H36B H Uiso -0.27540 0.82690 0.12880 1.000 0.0820 calc R
H36C H Uiso -0.30310 0.71490 0.07190 1.000 0.0820 calc R
H37A H Uiso -0.45980 0.65020 0.17920 1.000 0.1070 calc R
H37B H Uiso -0.42480 0.76600 0.22990 1.000 0.1070 calc R
H37C H Uiso -0.41530 0.66030 0.26510 1.000 0.1070 calc R
H38A H Uiso -0.16400 0.32290 0.18060 0.668(3) 0.1270 calc R
H38B H Uiso -0.14930 0.33510 0.09670 0.668(3) 0.1270 calc R
H38C H Uiso -0.25360 0.26200 0.11430 0.668(3) 0.1270 calc R
H39A H Uiso -0.40760 0.51760 0.05890 0.668(3) 0.1260 calc R
H39B H Uiso -0.41310 0.38980 0.03410 0.668(3) 0.1260 calc R
H39C H Uiso -0.30860 0.46320 0.01700 0.668(3) 0.1260 calc R
H40A H Uiso 0.09310 0.82780 0.25410 1.000 0.0580 calc R
H40B H Uiso -0.00910 0.84980 0.19750 1.000 0.0580 calc R
H41A H Uiso 0.14230 0.89950 0.13940 1.000 0.0800 calc R
H41B H Uiso 0.21310 0.80510 0.16260 1.000 0.0800 calc R
H42A H Uiso 0.14320 0.72580 0.04400 1.000 0.0930 calc R
H42B H Uiso 0.02760 0.78280 0.05030 1.000 0.0930 calc R
H43A H Uiso -0.04020 0.62900 0.07820 1.000 0.0610 calc R
H43B H Uiso 0.08300 0.59460 0.10010 1.000 0.0610 calc R
H44 H Uiso -0.19040 0.75050 0.25620 1.000 0.0540 calc R
H45 H Uiso -0.37300 0.42520 0.19220 0.668(3) 0.0600 calc R
H12A H Uiso 0.45230 0.85390 0.42650 1.000 0.1000 calc R
H12B H Uiso 0.50560 0.74710 0.39030 1.000 0.1000 calc R
H12C H Uiso 0.46050 0.75650 0.47050 1.000 0.1000 calc R
H38D H Uiso -0.13040 0.33420 0.16160 0.332(3) 0.1270 calc R
H38E H Uiso -0.20410 0.27270 0.08740 0.332(3) 0.1270 calc R
H38F H Uiso -0.26220 0.30640 0.16240 0.332(3) 0.1270 calc R
H39D H Uiso -0.37020 0.52730 0.04180 0.332(3) 0.1260 calc R
H39E H Uiso -0.42490 0.43640 0.08080 0.332(3) 0.1260 calc R
H39F H Uiso -0.36630 0.40320 0.00590 0.332(3) 0.1260 calc R
H46 H Uiso -0.14430 0.47500 0.06020 0.332(3) 0.0600 calc R

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Y 0.0252(1) 0.0371(1) 0.0249(1) 0.0066(1) 0.0043(1) 0.0033(1)
Si1 0.0333(3) 0.0586(4) 0.0345(3) 0.0117(3) 0.0054(2) 0.0124(3)
Si2 0.0385(6) 0.0582(6) 0.0391(7) 0.0079(4) -0.0045(5) -0.0089(4)
O1 0.0265(7) 0.0474(8) 0.0264(7) 0.0026(6) 0.0054(5) 0.0017(6)
O2 0.0343(8) 0.0412(7) 0.0326(7) 0.0101(6) 0.0086(6) 0.0082(6)
O3 0.0442(8) 0.0472(8) 0.0306(8) 0.0119(6) 0.0066(6) 0.0003(7)
N1 0.0350(10) 0.0479(10) 0.0385(10) 0.0078(8) -0.0034(8) 0.0020(8)
N2 0.0290(9) 0.0401(9) 0.0357(9) 0.0079(7) 0.0098(7) 0.0027(7)
N3 0.0254(8) 0.0400(9) 0.0306(9) 0.0089(7) 0.0063(7) 0.0047(7)
C1 0.0311(10) 0.0370(10) 0.0258(10) 0.0084(8) 0.0051(8) 0.0038(8)
C2 0.0300(10) 0.0386(10) 0.0300(10) 0.0079(8) 0.0055(8) 0.0040(8)
C3 0.0381(11) 0.0386(10) 0.0314(11) 0.0040(8) 0.0088(9) 0.0059(9)
C4 0.0401(12) 0.0397(11) 0.0305(11) 0.0025(8) 0.0053(9) -0.0001(9)
C5 0.0324(11) 0.0467(11) 0.0344(11) 0.0048(9) 0.0021(9) -0.0032(9)
C6 0.0288(10) 0.0423(10) 0.0294(10) 0.0069(8) 0.0039(8) 0.0018(8)
C7 0.0475(13) 0.0441(12) 0.0398(12) -0.0033(10) 0.0039(10) -0.0045(10)
C8 0.088(2) 0.0547(15) 0.0667(19) -0.0100(13) 0.0215(16) -0.0200(15)
C9 0.0701(19) 0.0698(17) 0.0552(17) -0.0238(14) 0.0206(14) -0.0075(14)
C10 0.102(2) 0.0780(19) 0.0479(16) -0.0146(14) -0.0223(16) 0.0170(17)
C11 0.0249(10) 0.0579(13) 0.0310(11) 0.0049(9) 0.0048(8) 0.0026(9)
C12 0.0282(12) 0.111(2) 0.0498(15) -0.0087(15) 0.0064(11) -0.0050(13)
C13 0.0398(12) 0.0664(14) 0.0373(12) 0.0163(11) 0.0125(10) 0.0207(11)
C14 0.0399(12) 0.0558(13) 0.0403(12) 0.0125(10) 0.0145(10) 0.0039(10)
C15 0.0302(10) 0.0409(10) 0.0298(10) 0.0063(8) 0.0091(8) 0.0082(8)
C16 0.0228(9) 0.0493(11) 0.0335(11) 0.0096(9) 0.0070(8) 0.0050(8)
C17 0.0241(10) 0.0501(11) 0.0364(11) 0.0138(9) 0.0074(8) 0.0024(8)
C18 0.0291(11) 0.0616(14) 0.0474(13) 0.0139(11) 0.0118(10) 0.0008(10)
C19 0.0355(12) 0.0656(14) 0.0416(13) 0.0220(11) 0.0046(10) 0.0044(10)
C20 0.0295(11) 0.0430(11) 0.0487(13) 0.0106(10) 0.0120(9) -0.0006(9)
C21 0.0356(11) 0.0416(11) 0.0360(11) 0.0106(9) 0.0103(9) 0.0014(9)
C22 0.0311(10) 0.0388(10) 0.0327(11) 0.0070(8) 0.0057(8) 0.0066(8)
C23 0.0404(12) 0.0448(11) 0.0333(11) 0.0106(9) 0.0074(9) 0.0076(9)
C24 0.0405(12) 0.0473(12) 0.0321(11) 0.0063(9) 0.0028(9) 0.0124(9)
C25 0.0336(11) 0.0512(12) 0.0320(11) 0.0024(9) 0.0046(9) 0.0107(9)
C26 0.0296(10) 0.0445(11) 0.0275(10) 0.0030(8) 0.0036(8) 0.0031(8)
C27 0.0300(10) 0.0377(10) 0.0283(10) 0.0037(8) 0.0034(8) 0.0022(8)
C28 0.0550(15) 0.0659(15) 0.0421(13) 0.0129(11) 0.0053(11) 0.0299(12)
C29 0.162(4) 0.191(4) 0.165(4) 0.147(4) 0.117(4) 0.139(4)
C30 0.185(5) 0.118(3) 0.171(5) -0.043(3) -0.138(4) 0.084(3)
C31 0.087(2) 0.0619(16) 0.0697(19) 0.0199(14) 0.0271(16) 0.0356(15)
C32 0.0339(11) 0.0509(12) 0.0293(10) 0.0068(9) 0.0082(8) 0.0039(9)
C33 0.0432(13) 0.0832(17) 0.0414(13) 0.0158(12) 0.0168(11) 0.0189(12)
C34 0.0410(12) 0.0556(13) 0.0302(11) 0.0054(9) 0.0065(9) 0.0076(10)
C35 0.0481(14) 0.0570(13) 0.0391(12) 0.0080(11) 0.0106(10) -0.0072(11)
C36 0.0569(15) 0.0665(15) 0.0468(14) 0.0185(12) 0.0093(12) 0.0221(12)
C37 0.0429(15) 0.116(2) 0.0672(18) 0.0358(17) 0.0172(13) 0.0292(15)
C38A 0.103(3) 0.0622(17) 0.074(2) -0.0129(15) -0.0147(19) 0.0021(17)
C39A 0.084(2) 0.102(2) 0.0558(18) 0.0140(17) -0.0252(16) -0.0244(19)
C40 0.0516(14) 0.0436(12) 0.0508(14) 0.0153(10) 0.0009(11) -0.0005(10)
C41 0.0633(17) 0.0806(18) 0.0613(17) 0.0376(15) 0.0025(14) -0.0148(14)
C42 0.084(2) 0.107(2) 0.0492(17) 0.0327(16) 0.0157(15) -0.0086(18)
C43 0.0557(15) 0.0672(15) 0.0328(12) 0.0130(11) 0.0114(10) 0.0132(12)
C39B 0.084(2) 0.102(2) 0.0558(18) 0.0140(17) -0.0252(16) -0.0244(19)
Si3 0.0482(14) 0.0492(11) 0.0361(12) 0.0040(8) -0.0022(10) -0.0068(9)
C38B 0.103(3) 0.0622(17) 0.074(2) -0.0129(15) -0.0147(19) 0.0021(17)

#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
Bond distances, angles etc. have been calculated using the
rounded fractional coordinates. All su's are estimated
from the variances of the (full) variance-covariance matrix.
The cell esds are taken into account in the estimation of
distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y Si1 3.2317(6) . . yes
Y O1 2.1833(13) . . yes
Y O2 2.1405(14) . . yes
Y O3 2.4046(14) . . yes
Y N1 2.3089(18) . . yes
Y N2 2.4418(17) . . yes
Y N3 2.4529(16) . . yes
Si1 N1 1.6874(19) . . yes
Si1 C36 1.870(3) . . yes
Si1 C37 1.877(3) . . yes
Si2 N1 1.702(2) . . yes
Si2 C38A 1.858(3) . . yes
Si2 C39A 1.862(3) . . yes
Si3 C38B 1.782(3) . . yes
Si3 C39B 1.814(4) . . yes
Si3 N1 1.800(3) . . yes
Si1 H44 1.4501 . . no
Si2 H45 1.4494 . . no
Si3 H46 1.4506 . . no
O1 C1 1.308(2) . . yes
O2 C27 1.321(2) . . yes
O3 C43 1.459(3) . . yes
O3 C40 1.449(3) . . yes
N2 C21 1.289(3) . . yes
N2 C20 1.482(3) . . yes
N3 C15 1.288(3) . . yes
N3 C16 1.470(2) . . yes
C1 C2 1.417(3) . . no
C1 C6 1.437(3) . . no
C2 C15 1.441(3) . . no
C2 C3 1.414(3) . . no
C3 C4 1.366(3) . . no
C4 C7 1.542(3) . . no
C4 C5 1.420(3) . . no
C5 C6 1.384(3) . . no
C6 C11 1.533(3) . . no
C7 C10 1.537(4) . . no
C7 C9 1.530(3) . . no
C7 C8 1.511(4) . . no
C11 C14 1.543(3) . . no
C11 C12 1.527(3) . . no
C11 C13 1.540(3) . . no
C16 C17 1.535(3) . . no
C17 C19 1.533(3) . . no
C17 C18 1.540(3) . . no
C17 C20 1.533(3) . . no
C21 C22 1.458(3) . . no
C22 C27 1.418(3) . . no
C22 C23 1.414(3) . . no
C23 C24 1.375(3) . . no
C24 C25 1.406(3) . . no
C24 C28 1.534(3) . . no
C25 C26 1.383(3) . . no
C26 C27 1.424(3) . . no
C26 C32 1.548(3) . . no
C28 C29 1.517(6) . . no
C28 C30 1.522(5) . . no
C28 C31 1.501(4) . . no
C32 C33 1.537(3) . . no
C32 C34 1.540(3) . . no
C32 C35 1.533(3) . . no
C40 C41 1.507(3) . . no
C41 C42 1.505(4) . . no
C42 C43 1.506(4) . . no
C3 H3 0.9492 . . no
C5 H5 0.9497 . . no
C8 H8B 0.9802 . . no
C8 H8C 0.9796 . . no
C8 H8A 0.9797 . . no
C9 H9A 0.9807 . . no
C9 H9C 0.9812 . . no
C9 H9B 0.9795 . . no
C10 H10A 0.9796 . . no
C10 H10C 0.9791 . . no
C10 H10B 0.9809 . . no
C12 H12B 0.9793 . . no
C12 H12C 0.9804 . . no
C12 H12A 0.9795 . . no
C13 H13A 0.9799 . . no
C13 H13B 0.9800 . . no
C13 H13C 0.9800 . . no
C14 H14A 0.9806 . . no
C14 H14B 0.9802 . . no
C14 H14C 0.9793 . . no
C15 H15 0.9495 . . no
C16 H16A 0.9897 . . no
C16 H16B 0.9901 . . no
C18 H18B 0.9803 . . no
C18 H18C 0.9800 . . no
C18 H18A 0.9805 . . no
C19 H19B 0.9802 . . no
C19 H19C 0.9804 . . no
C19 H19A 0.9795 . . no
C20 H20A 0.9901 . . no
C20 H20B 0.9897 . . no
C21 H21 0.9501 . . no
C23 H23 0.9497 . . no
C25 H25 0.9507 . . no
C29 H29B 0.9799 . . no
C29 H29C 0.9811 . . no
C29 H29A 0.9795 . . no
C30 H30A 0.9803 . . no
C30 H30C 0.9795 . . no
C30 H30B 0.9796 . . no
C31 H31A 0.9793 . . no
C31 H31C 0.9796 . . no
C31 H31B 0.9797 . . no
C33 H33B 0.9806 . . no
C33 H33C 0.9803 . . no
C33 H33A 0.9804 . . no
C34 H34A 0.9799 . . no
C34 H34C 0.9810 . . no
C34 H34B 0.9804 . . no
C35 H35A 0.9805 . . no
C35 H35C 0.9808 . . no
C35 H35B 0.9798 . . no
C36 H36A 0.9808 . . no
C36 H36B 0.9796 . . no
C36 H36C 0.9801 . . no
C37 H37A 0.9803 . . no
C37 H37B 0.9792 . . no
C37 H37C 0.9797 . . no
C38A H38B 0.9804 . . no
C38A H38C 0.9786 . . no
C38A H38A 0.9791 . . no
C38B H38F 0.9791 . . no
C38B H38D 0.9798 . . no
C38B H38E 0.9798 . . no
C39A H39B 0.9801 . . no
C39A H39C 0.9799 . . no
C39A H39A 0.9803 . . no
C39B H39F 0.9803 . . no
C39B H39D 0.9803 . . no
C39B H39E 0.9798 . . no
C40 H40A 0.9901 . . no
C40 H40B 0.9898 . . no
C41 H41A 0.9896 . . no
C41 H41B 0.9904 . . no
C42 H42A 0.9898 . . no
C42 H42B 0.9908 . . no
C43 H43A 0.9898 . . no
C43 H43B 0.9913 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Si1 Y O1 126.76(4) . . . yes
Si1 Y O2 132.04(4) . . . yes
Si1 Y O3 72.65(4) . . . yes
Si1 Y N1 29.97(5) . . . yes
Si1 Y N2 112.27(4) . . . yes
Si1 Y N3 82.23(4) . . . yes
O1 Y O2 92.38(5) . . . yes
O1 Y O3 81.99(5) . . . yes
O1 Y N1 156.55(6) . . . yes
O1 Y N2 105.22(5) . . . yes
O1 Y N3 73.44(5) . . . yes
O2 Y O3 89.28(5) . . . yes
O2 Y N1 106.58(6) . . . yes
O2 Y N2 75.77(5) . . . yes
O2 Y N3 141.21(5) . . . yes
O3 Y N1 84.53(6) . . . yes
O3 Y N2 163.50(5) . . . yes
O3 Y N3 122.80(5) . . . yes
N1 Y N2 92.97(6) . . . yes
N1 Y N3 98.36(6) . . . yes
N2 Y N3 73.69(5) . . . yes
Y Si1 N1 43.13(6) . . . yes
Y Si1 C36 122.72(8) . . . yes
Y Si1 C37 131.95(10) . . . yes
N1 Si1 C36 118.35(10) . . . yes
N1 Si1 C37 115.93(14) . . . yes
C36 Si1 C37 105.30(13) . . . yes
N1 Si2 C38A 112.35(13) . . . yes
N1 Si2 C39A 114.08(14) . . . yes
C38A Si2 C39A 109.68(16) . . . yes
C38B Si3 C39B 115.5(2) . . . yes
N1 Si3 C38B 111.37(16) . . . yes
N1 Si3 C39B 111.70(17) . . . yes
Y Si1 H44 62.74 . . . no
N1 Si1 H44 105.39 . . . no
C36 Si1 H44 105.36 . . . no
C37 Si1 H44 105.33 . . . no
C39A Si2 H45 106.74 . . . no
N1 Si2 H45 106.76 . . . no
C38A Si2 H45 106.76 . . . no
C39B Si3 H46 105.81 . . . no
N1 Si3 H46 105.83 . . . no
C38B Si3 H46 105.80 . . . no
Y O1 C1 145.16(12) . . . yes
Y O2 C27 137.09(12) . . . yes
Y O3 C43 123.84(13) . . . yes
Y O3 C40 127.57(12) . . . yes
C40 O3 C43 108.58(16) . . . yes
Y N1 Si2 129.17(10) . . . yes
Si1 N1 Si3 127.05(13) . . . yes
Y N1 Si1 106.90(9) . . . yes
Si1 N1 Si2 122.57(12) . . . yes
Y N1 Si3 119.68(12) . . . yes
Y N2 C20 120.71(12) . . . yes
C20 N2 C21 115.89(17) . . . yes
Y N2 C21 123.40(13) . . . yes
C15 N3 C16 115.74(16) . . . yes
Y N3 C16 116.17(12) . . . yes
Y N3 C15 128.09(13) . . . yes
C2 C1 C6 118.05(17) . . . no
O1 C1 C2 120.06(17) . . . yes
O1 C1 C6 121.88(17) . . . yes
C1 C2 C3 120.74(18) . . . no
C3 C2 C15 116.65(18) . . . no
C1 C2 C15 122.42(18) . . . no
C2 C3 C4 122.07(19) . . . no
C5 C4 C7 120.04(19) . . . no
C3 C4 C7 123.58(19) . . . no
C3 C4 C5 116.37(18) . . . no
C4 C5 C6 124.79(19) . . . no
C1 C6 C11 120.46(17) . . . no
C1 C6 C5 117.78(18) . . . no
C5 C6 C11 121.76(18) . . . no
C9 C7 C10 108.2(2) . . . no
C4 C7 C9 111.73(19) . . . no
C4 C7 C8 109.2(2) . . . no
C4 C7 C10 109.62(19) . . . no
C8 C7 C9 107.9(2) . . . no
C8 C7 C10 110.2(2) . . . no
C13 C11 C14 109.09(17) . . . no
C12 C11 C14 107.56(19) . . . no
C6 C11 C12 112.02(18) . . . no
C6 C11 C13 110.35(17) . . . no
C6 C11 C14 110.05(17) . . . no
C12 C11 C13 107.7(2) . . . no
N3 C15 C2 129.33(18) . . . yes
N3 C16 C17 112.69(15) . . . yes
C16 C17 C20 111.90(16) . . . no
C16 C17 C19 111.10(17) . . . no
C16 C17 C18 106.61(17) . . . no
C19 C17 C20 110.75(17) . . . no
C18 C17 C19 109.82(17) . . . no
C18 C17 C20 106.47(17) . . . no
N2 C20 C17 116.77(17) . . . yes
N2 C21 C22 128.59(19) . . . yes
C21 C22 C27 123.29(18) . . . no
C23 C22 C27 120.32(18) . . . no
C21 C22 C23 116.12(18) . . . no
C22 C23 C24 121.87(19) . . . no
C23 C24 C28 122.84(19) . . . no
C23 C24 C25 116.54(19) . . . no
C25 C24 C28 120.60(19) . . . no
C24 C25 C26 124.57(19) . . . no
C27 C26 C32 120.76(18) . . . no
C25 C26 C27 118.19(18) . . . no
C25 C26 C32 121.04(18) . . . no
O2 C27 C22 120.16(17) . . . yes
O2 C27 C26 121.60(17) . . . yes
C22 C27 C26 118.23(18) . . . no
C29 C28 C30 109.9(3) . . . no
C24 C28 C29 111.8(3) . . . no
C30 C28 C31 107.7(3) . . . no
C24 C28 C30 107.5(2) . . . no
C24 C28 C31 112.6(2) . . . no
C29 C28 C31 107.3(3) . . . no
C26 C32 C34 109.38(17) . . . no
C26 C32 C33 112.13(18) . . . no
C34 C32 C35 110.31(18) . . . no
C33 C32 C35 107.84(18) . . . no
C26 C32 C35 109.99(17) . . . no
C33 C32 C34 107.15(17) . . . no
O3 C40 C41 104.23(18) . . . yes
C40 C41 C42 102.4(2) . . . no
C41 C42 C43 104.1(2) . . . no
O3 C43 C42 106.3(2) . . . yes
C2 C3 H3 118.95 . . . no
C4 C3 H3 118.98 . . . no
C6 C5 H5 117.62 . . . no
C4 C5 H5 117.58 . . . no
C7 C8 H8A 109.50 . . . no
C7 C8 H8B 109.49 . . . no
C7 C8 H8C 109.50 . . . no
H8A C8 H8B 109.47 . . . no
H8B C8 H8C 109.41 . . . no
H8A C8 H8C 109.46 . . . no
C7 C9 H9C 109.45 . . . no
C7 C9 H9B 109.56 . . . no
H9B C9 H9C 109.41 . . . no
H9A C9 H9B 109.45 . . . no
H9A C9 H9C 109.43 . . . no
C7 C9 H9A 109.52 . . . no
H10A C10 H10B 109.51 . . . no
H10A C10 H10C 109.45 . . . no
H10B C10 H10C 109.45 . . . no
C7 C10 H10C 109.48 . . . no
C7 C10 H10A 109.49 . . . no
C7 C10 H10B 109.45 . . . no
C11 C12 H12A 109.49 . . . no
H12A C12 H12C 109.48 . . . no
H12B C12 H12C 109.45 . . . no
H12A C12 H12B 109.43 . . . no
C11 C12 H12C 109.50 . . . no
C11 C12 H12B 109.47 . . . no
C11 C13 H13C 109.44 . . . no
C11 C13 H13B 109.46 . . . no
H13B C13 H13C 109.51 . . . no
H13A C13 H13B 109.45 . . . no
H13A C13 H13C 109.50 . . . no
C11 C13 H13A 109.46 . . . no
H14A C14 H14B 109.49 . . . no
H14A C14 H14C 109.53 . . . no
H14B C14 H14C 109.45 . . . no
C11 C14 H14C 109.43 . . . no
C11 C14 H14A 109.43 . . . no
C11 C14 H14B 109.49 . . . no
N3 C15 H15 115.34 . . . no
C2 C15 H15 115.33 . . . no
C17 C16 H16A 109.02 . . . no
C17 C16 H16B 109.08 . . . no
N3 C16 H16A 109.10 . . . no
N3 C16 H16B 109.06 . . . no
H16A C16 H16B 107.77 . . . no
C17 C18 H18A 109.47 . . . no
C17 C18 H18B 109.49 . . . no
H18B C18 H18C 109.49 . . . no
C17 C18 H18C 109.44 . . . no
H18A C18 H18B 109.46 . . . no
H18A C18 H18C 109.48 . . . no
C17 C19 H19A 109.47 . . . no
C17 C19 H19B 109.44 . . . no
C17 C19 H19C 109.48 . . . no
H19B C19 H19C 109.52 . . . no
H19A C19 H19C 109.42 . . . no
H19A C19 H19B 109.50 . . . no
C17 C20 H20A 108.12 . . . no
N2 C20 H20B 108.12 . . . no
N2 C20 H20A 108.12 . . . no
C17 C20 H20B 108.07 . . . no
H20A C20 H20B 107.29 . . . no
N2 C21 H21 115.71 . . . no
C22 C21 H21 115.70 . . . no
C24 C23 H23 119.02 . . . no
C22 C23 H23 119.11 . . . no
C24 C25 H25 117.74 . . . no
C26 C25 H25 117.69 . . . no
C28 C29 H29A 109.55 . . . no
C28 C29 H29B 109.49 . . . no
H29B C29 H29C 109.38 . . . no
H29A C29 H29C 109.45 . . . no
C28 C29 H29C 109.51 . . . no
H29A C29 H29B 109.44 . . . no
C28 C30 H30A 109.48 . . . no
C28 C30 H30B 109.48 . . . no
C28 C30 H30C 109.47 . . . no
H30A C30 H30B 109.49 . . . no
H30A C30 H30C 109.44 . . . no
H30B C30 H30C 109.47 . . . no
C28 C31 H31B 109.44 . . . no
H31A C31 H31C 109.53 . . . no
C28 C31 H31C 109.45 . . . no
H31A C31 H31B 109.44 . . . no
C28 C31 H31A 109.43 . . . no
H31B C31 H31C 109.52 . . . no
H33A C33 H33B 109.49 . . . no
H33A C33 H33C 109.41 . . . no
H33B C33 H33C 109.43 . . . no
C32 C33 H33C 109.53 . . . no
C32 C33 H33A 109.51 . . . no
C32 C33 H33B 109.45 . . . no
C32 C34 H34A 109.52 . . . no
C32 C34 H34B 109.51 . . . no
C32 C34 H34C 109.48 . . . no
H34B C34 H34C 109.46 . . . no
H34A C34 H34B 109.43 . . . no
H34A C34 H34C 109.43 . . . no
C32 C35 H35A 109.46 . . . no
C32 C35 H35B 109.48 . . . no
C32 C35 H35C 109.48 . . . no
H35A C35 H35B 109.47 . . . no
H35B C35 H35C 109.43 . . . no
H35A C35 H35C 109.50 . . . no
Si1 C36 H36C 109.49 . . . no
Si1 C36 H36B 109.42 . . . no
H36B C36 H36C 109.55 . . . no
H36A C36 H36B 109.45 . . . no
H36A C36 H36C 109.45 . . . no
Si1 C36 H36A 109.46 . . . no
H37A C37 H37B 109.45 . . . no
H37A C37 H37C 109.43 . . . no
H37B C37 H37C 109.50 . . . no
Si1 C37 H37C 109.46 . . . no
Si1 C37 H37A 109.46 . . . no
Si1 C37 H37B 109.54 . . . no
Si2 C38A H38A 109.46 . . . no
H38A C38A H38C 109.49 . . . no
H38B C38A H38C 109.51 . . . no
H38A C38A H38B 109.44 . . . no
Si2 C38A H38B 109.42 . . . no
Si2 C38A H38C 109.50 . . . no
Si3 C38B H38F 109.41 . . . no
H38D C38B H38E 109.46 . . . no
H38D C38B H38F 109.57 . . . no
H38E C38B H38F 109.52 . . . no
Si3 C38B H38D 109.41 . . . no
Si3 C38B H38E 109.45 . . . no
Si2 C39A H39A 109.53 . . . no
Si2 C39A H39B 109.46 . . . no
H39A C39A H39C 109.43 . . . no
H39B C39A H39C 109.49 . . . no
H39A C39A H39B 109.44 . . . no
Si2 C39A H39C 109.49 . . . no
H39D C39B H39E 109.42 . . . no
Si3 C39B H39F 109.52 . . . no
Si3 C39B H39D 109.47 . . . no
H39D C39B H39F 109.43 . . . no
H39E C39B H39F 109.49 . . . no
Si3 C39B H39E 109.50 . . . no
H40A C40 H40B 108.89 . . . no
O3 C40 H40A 110.93 . . . no
O3 C40 H40B 110.90 . . . no
C41 C40 H40A 110.93 . . . no
C41 C40 H40B 110.93 . . . no
C40 C41 H41A 111.31 . . . no
C40 C41 H41B 111.24 . . . no
C42 C41 H41A 111.35 . . . no
C42 C41 H41B 111.31 . . . no
H41A C41 H41B 109.18 . . . no
C41 C42 H42A 110.92 . . . no
C41 C42 H42B 110.95 . . . no
C43 C42 H42A 110.92 . . . no
C43 C42 H42B 110.92 . . . no
H42A C42 H42B 108.97 . . . no
O3 C43 H43A 110.52 . . . no
O3 C43 H43B 110.48 . . . no
C42 C43 H43A 110.48 . . . no
C42 C43 H43B 110.42 . . . no
H43A C43 H43B 108.64 . . . no

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
O1 Y Si1 N1 175.43(10) . . . . no
O1 Y Si1 C36 77.40(11) . . . . no
O1 Y Si1 C37 -100.29(15) . . . . no
O2 Y Si1 N1 37.41(11) . . . . no
O2 Y Si1 C36 -60.61(11) . . . . no
O2 Y Si1 C37 121.69(15) . . . . no
O3 Y Si1 N1 109.99(10) . . . . no
O3 Y Si1 C36 11.96(10) . . . . no
O3 Y Si1 C37 -165.73(15) . . . . no
N1 Y Si1 C36 -98.02(13) . . . . no
N1 Y Si1 C37 84.28(17) . . . . no
N2 Y Si1 N1 -53.26(10) . . . . no
N2 Y Si1 C36 -151.29(10) . . . . no
N2 Y Si1 C37 31.02(15) . . . . no
N3 Y Si1 N1 -122.03(10) . . . . no
N3 Y Si1 C36 139.95(10) . . . . no
N3 Y Si1 C37 -37.75(15) . . . . no
Si1 Y O1 C1 58.6(2) . . . . no
O2 Y O1 C1 -151.3(2) . . . . no
O3 Y O1 C1 119.8(2) . . . . no
N1 Y O1 C1 64.3(3) . . . . no
N2 Y O1 C1 -75.4(2) . . . . no
N3 Y O1 C1 -8.0(2) . . . . no
Si1 Y O2 C27 -145.37(16) . . . . no
O1 Y O2 C27 67.06(18) . . . . no
O3 Y O2 C27 149.01(18) . . . . no
N1 Y O2 C27 -126.91(18) . . . . no
N2 Y O2 C27 -38.04(18) . . . . no
N3 Y O2 C27 0.9(2) . . . . no
Si1 Y O3 C40 87.79(16) . . . . no
Si1 Y O3 C43 -91.10(15) . . . . no
O1 Y O3 C40 -44.83(16) . . . . no
O1 Y O3 C43 136.27(15) . . . . no
O2 Y O3 C40 -137.33(16) . . . . no
O2 Y O3 C43 43.77(15) . . . . no
N1 Y O3 C40 115.94(16) . . . . no
N1 Y O3 C43 -62.96(15) . . . . no
N3 Y O3 C40 19.50(18) . . . . no
N3 Y O3 C43 -159.40(14) . . . . no
Si1 Y N1 Si2 -166.7(2) . . . . no
O1 Y N1 Si1 -9.2(2) . . . . no
O1 Y N1 Si2 -175.93(10) . . . . no
O2 Y N1 Si1 -151.92(8) . . . . no
O2 Y N1 Si2 41.39(14) . . . . no
O3 Y N1 Si1 -64.31(9) . . . . no
O3 Y N1 Si2 129.01(13) . . . . no
N2 Y N1 Si1 132.05(9) . . . . no
N2 Y N1 Si2 -34.64(13) . . . . no
N3 Y N1 Si1 58.11(9) . . . . no
N3 Y N1 Si2 -108.58(13) . . . . no
Si1 Y N2 C20 -24.26(15) . . . . no
Si1 Y N2 C21 156.03(14) . . . . no
O1 Y N2 C20 117.16(14) . . . . no
O1 Y N2 C21 -62.56(16) . . . . no
O2 Y N2 C20 -154.25(15) . . . . no
O2 Y N2 C21 26.03(15) . . . . no
N1 Y N2 C20 -47.90(14) . . . . no
N1 Y N2 C21 132.39(16) . . . . no
N3 Y N2 C20 49.96(14) . . . . no
N3 Y N2 C21 -129.76(16) . . . . no
Si1 Y N3 C15 -120.85(16) . . . . no
Si1 Y N3 C16 59.78(12) . . . . no
O1 Y N3 C15 11.28(16) . . . . no
O1 Y N3 C16 -168.09(14) . . . . no
O2 Y N3 C15 83.76(18) . . . . no
O2 Y N3 C16 -95.61(14) . . . . no
O3 Y N3 C15 -57.34(18) . . . . no
O3 Y N3 C16 123.30(12) . . . . no
N1 Y N3 C15 -146.20(16) . . . . no
N1 Y N3 C16 34.44(13) . . . . no
N2 Y N3 C15 123.14(17) . . . . no
N2 Y N3 C16 -56.23(13) . . . . no
O1 Y Si1 H44 -13.92 . . . . no
O2 Y Si1 H44 -151.94 . . . . no
O3 Y Si1 H44 -79.36 . . . . no
N1 Y Si1 H44 170.65 . . . . no
N2 Y Si1 H44 117.39 . . . . no
N3 Y Si1 H44 48.62 . . . . no
C37 Si1 N1 Si2 43.14(17) . . . . no
C36 Si1 N1 Y 108.81(11) . . . . no
C36 Si1 N1 Si2 -83.41(16) . . . . no
Y Si1 N1 Si2 167.77(18) . . . . no
C37 Si1 N1 Y -124.63(11) . . . . no
C39A Si2 N1 Y -149.27(15) . . . . no
C39A Si2 N1 Si1 45.88(19) . . . . no
C38A Si2 N1 Si1 171.52(14) . . . . no
C38A Si2 N1 Y -23.63(19) . . . . no
Y O1 C1 C2 -0.1(3) . . . . no
Y O1 C1 C6 179.17(15) . . . . no
Y O2 C27 C26 -153.04(15) . . . . no
Y O2 C27 C22 28.2(3) . . . . no
C40 O3 C43 C42 4.2(3) . . . . no
Y O3 C43 C42 -176.68(17) . . . . no
Y O3 C40 C41 154.78(14) . . . . no
C43 O3 C40 C41 -26.2(2) . . . . no
Y N2 C20 C17 -63.8(2) . . . . no
Y N2 C21 C22 -10.8(3) . . . . no
C21 N2 C20 C17 116.0(2) . . . . no
C20 N2 C21 C22 169.50(19) . . . . no
Y N3 C16 C17 77.95(17) . . . . no
C15 N3 C16 C17 -101.5(2) . . . . no
Y N3 C15 C2 -9.0(3) . . . . no
C16 N3 C15 C2 170.41(19) . . . . no
C6 C1 C2 C15 -169.82(18) . . . . no
O1 C1 C6 C11 -2.5(3) . . . . no
O1 C1 C6 C5 177.09(18) . . . . no
C6 C1 C2 C3 5.1(3) . . . . no
O1 C1 C2 C15 9.4(3) . . . . no
C2 C1 C6 C11 176.73(18) . . . . no
O1 C1 C2 C3 -175.66(18) . . . . no
C2 C1 C6 C5 -3.7(3) . . . . no
C3 C2 C15 N3 -179.2(2) . . . . no
C1 C2 C3 C4 -2.7(3) . . . . no
C1 C2 C15 N3 -4.1(3) . . . . no
C15 C2 C3 C4 172.52(19) . . . . no
C2 C3 C4 C7 177.29(19) . . . . no
C2 C3 C4 C5 -1.2(3) . . . . no
C3 C4 C7 C10 120.1(2) . . . . no
C5 C4 C7 C10 -61.5(3) . . . . no
C5 C4 C7 C8 59.4(3) . . . . no
C3 C4 C7 C8 -119.0(2) . . . . no
C3 C4 C7 C9 0.2(3) . . . . no
C7 C4 C5 C6 -175.9(2) . . . . no
C5 C4 C7 C9 178.63(19) . . . . no
C3 C4 C5 C6 2.6(3) . . . . no
C4 C5 C6 C1 -0.1(3) . . . . no
C4 C5 C6 C11 179.46(19) . . . . no
C5 C6 C11 C14 -119.4(2) . . . . no
C1 C6 C11 C13 -60.3(2) . . . . no
C5 C6 C11 C13 120.2(2) . . . . no
C1 C6 C11 C12 179.8(2) . . . . no
C5 C6 C11 C12 0.2(3) . . . . no
C1 C6 C11 C14 60.2(2) . . . . no
N3 C16 C17 C20 -68.7(2) . . . . no
N3 C16 C17 C19 55.6(2) . . . . no
N3 C16 C17 C18 175.25(16) . . . . no
C19 C17 C20 N2 -63.7(2) . . . . no
C16 C17 C20 N2 60.9(2) . . . . no
C18 C17 C20 N2 176.98(17) . . . . no
N2 C21 C22 C27 -14.3(3) . . . . no
N2 C21 C22 C23 171.7(2) . . . . no
C27 C22 C23 C24 0.4(3) . . . . no
C21 C22 C27 C26 -169.54(19) . . . . no
C23 C22 C27 O2 -176.92(18) . . . . no
C21 C22 C27 O2 9.3(3) . . . . no
C23 C22 C27 C26 4.3(3) . . . . no
C21 C22 C23 C24 174.60(19) . . . . no
C22 C23 C24 C25 -3.1(3) . . . . no
C22 C23 C24 C28 175.1(2) . . . . no
C25 C24 C28 C29 -160.6(3) . . . . no
C23 C24 C28 C30 -99.5(3) . . . . no
C28 C24 C25 C26 -177.0(2) . . . . no
C23 C24 C28 C31 142.1(2) . . . . no
C25 C24 C28 C31 -39.8(3) . . . . no
C23 C24 C28 C29 21.2(4) . . . . no
C25 C24 C28 C30 78.7(3) . . . . no
C23 C24 C25 C26 1.3(3) . . . . no
C24 C25 C26 C32 -177.4(2) . . . . no
C24 C25 C26 C27 3.3(3) . . . . no
C27 C26 C32 C35 64.6(2) . . . . no
C27 C26 C32 C34 -56.7(2) . . . . no
C25 C26 C27 C22 -5.9(3) . . . . no
C32 C26 C27 C22 174.79(18) . . . . no
C25 C26 C32 C33 5.3(3) . . . . no
C32 C26 C27 O2 -4.0(3) . . . . no
C25 C26 C32 C35 -114.7(2) . . . . no
C27 C26 C32 C33 -175.43(19) . . . . no
C25 C26 C27 O2 175.30(18) . . . . no
C25 C26 C32 C34 124.0(2) . . . . no
O3 C40 C41 C42 37.4(2) . . . . no
C40 C41 C42 C43 -34.6(3) . . . . no
C41 C42 C43 O3 19.4(3) . . . . no

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Y H13B 3.8582 . . no
Y H14B 3.8068 . . no
Y H35B 3.6970 . . no
Y H38A 3.5124 . . no
Y H38D 3.4037 . . no
Si1 Si2 2.9720(12) . . no
Si1 O3 3.4045(16) . . no
Si1 N3 3.7839(17) . . no
Si1 C16 3.852(2) . . no
Si1 C40 3.996(2) . . no
Si1 Si3 3.122(2) . . no
Si2 C20 3.844(2) . . no
Si3 C43 3.948(3) . . no
Si1 H16A 3.0708 . . no
Si1 H39A 3.2531 . . no
Si1 H39D 3.2423 . . no
Si2 H20B 3.0264 . . no
Si2 H37A 3.4318 . . no
Si3 H43A 3.2359 . . no
O1 O3 3.0142(19) . . no
O1 O2 3.1202(19) . . no
O1 C14 3.007(3) . . no
O1 C15 2.853(2) . . no
O1 C40 3.373(3) . . no
O1 N3 2.780(2) . . no
O1 C13 3.053(3) . . no
O2 C34 2.992(2) . . no
O2 O1 3.1202(19) . . no
O2 C35 3.072(3) . . no
O2 O3 3.199(2) . . no
O2 C21 2.889(2) . . no
O2 N2 2.824(2) . . no
O3 N1 3.171(2) . . no
O3 O2 3.199(2) . . no
O3 O1 3.0142(19) . . no
O3 Si1 3.4045(16) . . no
O1 H13B 2.3936 . . no
O1 H40A 2.8062 . . no
O1 H14B 2.3475 . . no
O2 H35B 2.4155 . . no
O2 H34A 2.3158 . . no
O2 H38D 2.6779 . . no
N1 C37 3.024(3) . . no
N1 O3 3.171(2) . . no
N1 C36 3.057(3) . . no
N2 O2 2.824(2) . . no
N2 N3 2.935(2) . . no
N2 C16 3.103(3) . . no
N2 C27 3.057(3) . . no
N2 Si2 3.8359(19) . . no
N3 C20 3.099(3) . . no
N3 O1 2.780(2) . . no
N3 Si1 3.7839(17) . . no
N3 N2 2.935(2) . . no
N3 C1 3.025(2) . . no
N1 H44 2.4997 . . no
N2 H19A 2.7997 . . no
N2 H38D 2.9277 . . no
N2 H38A 2.6889 . . no
N3 H44 2.9028 . . no
N3 H19A 2.6512 . . no
C13 O1 3.053(3) . . no
C14 O1 3.007(3) . . no
C15 C19 3.233(3) . . no
C19 C21 3.590(3) . . no
C19 C15 3.233(3) . . no
C20 Si2 3.844(2) . . no
C21 C19 3.590(3) . . no
C34 O2 2.992(2) . . no
C35 O2 3.072(3) . . no
C38B C39A 3.041(5) . . no
C39B C38A 3.041(5) . . no
C43 Si3 3.948(3) . . no
C1 H14B 2.8049 . . no
C1 H19B 3.0215 . 2_566 no
C1 H13B 2.7823 . . no
C3 H9C 2.7273 . . no
C3 H9B 2.8394 . . no
C5 H8A 2.7490 . . no
C5 H12A 2.7616 . . no
C5 H10A 2.7408 . . no
C5 H12C 2.7335 . . no
C8 H5 2.8949 . . no
C9 H3 2.4907 . . no
C10 H5 2.8944 . . no
C12 H5 2.4207 . . no
C14 H40A 3.0096 . . no
C14 H41B 3.0018 . . no
C15 H19A 2.8158 . . no
C15 H8C 3.0211 . 2_576 no
C18 H13C 3.0352 . 2_566 no
C21 H38A 2.9705 . . no
C23 H29A 2.8430 . . no
C23 H29B 2.7637 . . no
C25 H33B 2.7305 . . no
C25 H31C 2.7563 . . no
C25 H30C 2.8397 . . no
C25 H33C 2.7810 . . no
C25 H31A 3.0457 . . no
C27 H35B 2.8223 . . no
C27 H34A 2.7450 . . no
C29 H23 2.5286 . . no
C30 H12C 2.9863 . 2_666 no
C31 H25 2.6543 . . no
C33 H25 2.4234 . . no
C34 H43B 3.0072 . . no
C34 H43A 3.0779 . 2_565 no
C35 H43B 2.9775 . . no
C37 H14C 2.9300 . 1_455 no
C37 H16A 2.9712 . . no
C40 H14B 2.9109 . . no
C43 H36A 2.9156 . . no
C43 H46 2.9712 . . no
H3 H23 2.5270 . 2_566 no
H3 H9B 2.3203 . . no
H3 H15 2.2856 . . no
H3 C9 2.4907 . . no
H3 H9C 2.2130 . . no
H5 C8 2.8949 . . no
H5 H12A 2.2172 . . no
H5 H12C 2.1803 . . no
H5 H10A 2.3029 . . no
H5 C10 2.8944 . . no
H5 C12 2.4207 . . no
H5 H8A 2.3362 . . no
H8A H5 2.3362 . . no
H8A H10A 2.5618 . . no
H8A C5 2.7490 . . no
H8B H9A 2.3884 . . no
H8B H10C 2.4627 . . no
H8C H9C 2.5001 . . no
H8C C15 3.0211 . 2_576 no
H8C H15 2.5659 . 2_576 no
H9A H10C 2.5394 . . no
H9A H44 2.4565 . 2_576 no
H9A H8B 2.3884 . . no
H9B H10B 2.4067 . . no
H9B C3 2.8394 . . no
H9B H3 2.3203 . . no
H9C H3 2.2130 . . no
H9C H8C 2.5001 . . no
H9C C3 2.7273 . . no
H10A C5 2.7408 . . no
H10A H5 2.3029 . . no
H10A H8A 2.5618 . . no
H10A H30A 2.5571 . 2_666 no
H10B H9B 2.4067 . . no
H10B H20A 2.5592 . 2_566 no
H10C H9A 2.5394 . . no
H10C H8B 2.4627 . . no
H12A C5 2.7616 . . no
H12A H14A 2.4772 . . no
H12A H5 2.2172 . . no
H12B H13A 2.4449 . . no
H12B H14C 2.4387 . . no
H12C H5 2.1803 . . no
H12C H13C 2.4746 . . no
H12C C30 2.9863 . 2_666 no
H12C H30A 2.5637 . 2_666 no
H12C C5 2.7335 . . no
H13A H12B 2.4449 . . no
H13A H14C 2.4639 . . no
H13A H35A 2.5170 . . no
H13B O1 2.3936 . . no
H13B C1 2.7823 . . no
H13B H14B 2.5530 . . no
H13B Y 3.8582 . . no
H13C H18C 2.5929 . 2_566 no
H13C H12C 2.4746 . . no
H13C C18 3.0352 . 2_566 no
H14A H29C 2.5983 . 1_565 no
H14A H31B 2.4358 . 1_565 no
H14A H12A 2.4772 . . no
H14B Y 3.8068 . . no
H14B O1 2.3475 . . no
H14B H41B 2.5591 . . no
H14B C40 2.9109 . . no
H14B H13B 2.5530 . . no
H14B C1 2.8049 . . no
H14B H40A 2.3535 . . no
H14C C37 2.9300 . 1_655 no
H14C H12B 2.4387 . . no
H14C H13A 2.4639 . . no
H15 H16B 2.0440 . . no
H15 H3 2.2856 . . no
H15 H8C 2.5659 . 2_576 no
H16A H20B 2.4938 . . no
H16A H18A 2.4405 . . no
H16A C37 2.9712 . . no
H16A H37C 2.2410 . . no
H16A Si1 3.0708 . . no
H16B H15 2.0440 . . no
H16B H18B 2.4062 . . no
H16B H19C 2.5622 . . no
H18A H16A 2.4405 . . no
H18A H20B 2.3886 . . no
H18B H19C 2.5124 . . no
H18B H16B 2.4062 . . no
H18C H19B 2.5253 . . no
H18C H20A 2.4018 . . no
H18C H13C 2.5929 . 2_566 no
H19A H19A 2.3343 . 2_566 no
H19A N2 2.7997 . . no
H19A N3 2.6512 . . no
H19A C15 2.8158 . . no
H19B H20A 2.4903 . . no
H19B C1 3.0215 . 2_566 no
H19B H18C 2.5253 . . no
H19C H16B 2.5622 . . no
H19C H18B 2.5124 . . no
H20A H18C 2.4018 . . no
H20A H21 2.0355 . . no
H20A H10B 2.5592 . 2_566 no
H20A H19B 2.4903 . . no
H20B Si2 3.0264 . . no
H20B H45 2.3285 . . no
H20B H16A 2.4938 . . no
H20B H18A 2.3886 . . no
H21 H20A 2.0355 . . no
H21 H23 2.3023 . . no
H23 H21 2.3023 . . no
H23 H29A 2.4486 . . no
H23 H29B 2.1819 . . no
H23 C29 2.5286 . . no
H23 H3 2.5270 . 2_566 no
H25 H33C 2.1902 . . no
H25 C33 2.4234 . . no
H25 H33B 2.2172 . . no
H25 C31 2.6543 . . no
H25 H31C 2.1609 . . no
H29A C23 2.8430 . . no
H29A H23 2.4486 . . no
H29A H31A 2.5767 . . no
H29B H30B 2.3532 . . no
H29B C23 2.7637 . . no
H29B H23 2.1819 . . no
H29C H31B 2.2568 . . no
H29C H14A 2.5983 . 1_545 no
H30A H31B 2.3958 . . no
H30A H10A 2.5571 . 2_666 no
H30A H12C 2.5637 . 2_666 no
H30B H29B 2.3532 . . no
H30C H31C 2.5101 . . no
H30C C25 2.8397 . . no
H31A C25 3.0457 . . no
H31A H29A 2.5767 . . no
H31B H30A 2.3958 . . no
H31B H29C 2.2568 . . no
H31B H14A 2.4358 . 1_545 no
H31C C25 2.7563 . . no
H31C H30C 2.5101 . . no
H31C H25 2.1609 . . no
H33A H35C 2.5019 . . no
H33A H36C 2.5774 . 2_565 no
H33A H34C 2.4233 . . no
H33B C25 2.7305 . . no
H33B H25 2.2172 . . no
H33B H34B 2.4869 . . no
H33C C25 2.7810 . . no
H33C H35A 2.4293 . . no
H33C H25 2.1902 . . no
H34A O2 2.3158 . . no
H34A C27 2.7450 . . no
H34A H35B 2.5955 . . no
H34A H43B 2.4150 . . no
H34B H33B 2.4869 . . no
H34C H35C 2.4675 . . no
H34C H43A 2.5097 . 2_565 no
H34C H33A 2.4233 . . no
H35A H13A 2.5170 . . no
H35A H33C 2.4293 . . no
H35B H43B 2.3922 . . no
H35B O2 2.4155 . . no
H35B C27 2.8223 . . no
H35B Y 3.6970 . . no
H35B H34A 2.5955 . . no
H35C H33A 2.5019 . . no
H35C H34C 2.4675 . . no
H35C H39C 2.5438 . 2_565 no
H36A H43A 2.3910 . . no
H36A C43 2.9156 . . no
H36C H39D 2.4133 . . no
H36C H33A 2.5774 . 2_565 no
H37A Si2 3.4318 . . no
H37C H16A 2.2410 . . no
H38A Y 3.5124 . . no
H38A N2 2.6889 . . no
H38A C21 2.9705 . . no
H38B H42A 2.5673 . 2_565 no
H38D N2 2.9277 . . no
H38D Y 3.4037 . . no
H38D O2 2.6779 . . no
H38E H42A 2.5842 . 2_565 no
H39A Si1 3.2531 . . no
H39C H35C 2.5438 . 2_565 no
H39D Si1 3.2423 . . no
H39D H36C 2.4133 . . no
H40A O1 2.8062 . . no
H40A C14 3.0096 . . no
H40A H14B 2.3535 . . no
H41B H14B 2.5591 . . no
H41B C14 3.0018 . . no
H42A H38E 2.5842 . 2_565 no
H42A H38B 2.5673 . 2_565 no
H43A H46 2.2060 . . no
H43A H36A 2.3910 . . no
H43A Si3 3.2359 . . no
H43A H34C 2.5097 . 2_565 no
H43A C34 3.0779 . 2_565 no
H43B H34A 2.4150 . . no
H43B C35 2.9775 . . no
H43B C34 3.0072 . . no
H43B H35B 2.3922 . . no
H44 H9A 2.4565 . 2_576 no
H45 H20B 2.3285 . . no
H46 C43 2.9712 . . no
H46 H43A 2.2060 . . no
H46 C38A 2.5857 . . no
H46 C39A 2.6133 . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D H A D - H H...A D...A D - H...A symm(A)
#
C13 H13B O1 0.9800 2.3900 3.053(3) 124.00 . yes
C14 H14B O1 0.9800 2.3500 3.007(3) 124.00 . yes
C34 H34A O2 0.9800 2.3200 2.992(2) 125.00 . yes
C35 H35B O2 0.9800 2.4200 3.072(3) 124.00 . yes

#===END

# Attachment 'Compound4a.cif'

# Compound 4a
#===================================================================
data_Compound4a
_database_code_depnum_ccdc_archive 'CCDC 687869'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H62 N2 O4 Sc, C24 H20 B, 2(C4 H8 O)'
_chemical_formula_sum            'C72 H98 B N2 O6 Sc'
_chemical_formula_weight         1143.29

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 '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'
_symmetry_space_group_name_HALL  '-P 2yn'

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                   15.2346(6)
_cell_length_b                   20.0205(8)
_cell_length_c                   21.9514(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.3250(10)
_cell_angle_gamma                90.00
_cell_volume                     6695.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    15374
_cell_measurement_theta_min      2.236
_cell_measurement_theta_max      25.298

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2472
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.95189
_exptl_absorpt_correction_T_max  0.98122
_exptl_absorpt_process_details   
;
Bruker AXS (2003). SHELXTL. Version 6.14.
Bruker AXS Inc., Madison, Wisconsin, USA.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-AXS SMART 2K CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean '48 \um'
_diffrn_standards_number         866
_diffrn_standards_interval_count 1
_diffrn_standards_interval_time  28h
_diffrn_standards_decay_%        0
_diffrn_reflns_number            91439
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_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         2.12
_diffrn_reflns_theta_max         27.07
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.07
_diffrn_measured_fraction_theta_full 0.999
_reflns_number_total             14704
_reflns_number_gt                10386
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       
;
Bruker (1999). SMART, version 5.054, Bruker AXS Inc., Madison,
Wisconsin, USA.
;
_computing_cell_refinement       
;
Bruker (2004). SAINT, version 6.45a, Bruker AXS Inc., Madison,
Wisconsin, USA.
;
_computing_data_reduction        
;
Bruker (2004). SAINT, version 6.45a, Bruker AXS Inc., Madison,
Wisconsin, USA.
;
_computing_structure_solution    
;
Sheldrick, G. M. (2008). Acta Crystallographica, A64, 112-122.
;
_computing_structure_refinement  
;
Sheldrick, G. M. (2008). Acta Crystallographica, A64, 112-122.
;
_computing_molecular_graphics    
;
Brandenburg, K. (2007). DIAMOND. Version 3.1. Crystal Impact GbR, Bonn,
Germany.
;
_computing_publication_material  
;
Bruker AXS (2003). SHELXTL. Version 6.14. Bruker AXS Inc., Madison,
Wisconsin, USA.
;

_refine_special_details          
;
Refinement of F^2^ against ALL reflections except 1 0 1, 0 1 1 and -1 0 1
which were evidently shadowed. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

All H atoms were refined in calculated positions using AFXI 43 (ring CH),
AFIX 23 (CH~2~ groups) with U~iso~ of H set to be 1.2 times that of the
parent carbon atom.
The methyl groups were refined as rigid pyramidal groups (AFIX 137)
rotating around the C-C bond vector with U~iso~ of H set to be 1.5 times
that of the parent carbon atom.

The largest positive residual density (0.59 e/\%A^3^) is located
0.94 \%A from atom C34. The largest negative residual density
(-0.49 e/\%A^3^) is located 0.53 \%A from atom O1S.

Disordered THF solvent groups were refined using SADI restraints for
chemically equivalent distances.

COMMENT on checkCIF alerts:
The significant Alerts stem from the heavily disordered THF molecules
the modelling of which is difficult.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0683P)^2^+5.8812P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14704
_refine_ls_number_parameters     797
_refine_ls_number_restraints     86
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_ref         0.1588
_refine_ls_wR_factor_gt          0.1359
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.055

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 -0.34715(3) 0.25900(2) -0.038044(17) 0.02093(10) Uani 1 1 d . . .
O1 O -0.31554(9) 0.21718(7) 0.04045(6) 0.0228(3) Uani 1 1 d . . .
N1 N -0.30182(11) 0.35040(9) 0.01124(8) 0.0240(4) Uani 1 1 d . . .
C1 C -0.36841(16) 0.41046(11) -0.07311(10) 0.0298(5) Uani 1 1 d . . .
H1A H -0.4241 0.4216 -0.0524 0.036 Uiso 1 1 calc R . .
H1B H -0.3576 0.4445 -0.1049 0.036 Uiso 1 1 calc R . .
B1 B 0.41754(16) 0.43673(12) 0.23857(11) 0.0242(5) Uani 1 1 d . . .
O2 O -0.39154(9) 0.20720(7) -0.10785(6) 0.0244(3) Uani 1 1 d . . .
N2 N -0.37444(11) 0.34349(9) -0.10096(8) 0.0249(4) Uani 1 1 d . . .
C2 C -0.29311(16) 0.40998(11) -0.02731(10) 0.0297(5) Uani 1 1 d . . .
H2A H -0.2363 0.4090 -0.0489 0.036 Uiso 1 1 calc R . .
H2B H -0.2951 0.4508 -0.0019 0.036 Uiso 1 1 calc R . .
O3 O -0.48047(9) 0.27337(8) -0.00534(6) 0.0268(3) Uani 1 1 d . . .
C3 C -0.28657(13) 0.35592(10) 0.06884(9) 0.0235(4) Uani 1 1 d . . .
H3A H -0.2745 0.3995 0.0838 0.028 Uiso 1 1 calc R . .
O4 O -0.21432(10) 0.24685(9) -0.06932(6) 0.0310(4) Uani 1 1 d . B .
C4 C -0.28601(13) 0.30211(10) 0.11317(9) 0.0212(4) Uani 1 1 d . . .
C5 C -0.27018(13) 0.32078(11) 0.17409(9) 0.0224(4) Uani 1 1 d . . .
H5A H -0.2642 0.3668 0.1839 0.027 Uiso 1 1 calc R . .
C6 C -0.26319(13) 0.27401(11) 0.21981(9) 0.0224(4) Uani 1 1 d . . .
C7 C -0.24753(14) 0.29238(11) 0.28684(9) 0.0269(5) Uani 1 1 d . . .
C8 C -0.16464(17) 0.25703(14) 0.31027(11) 0.0408(6) Uani 1 1 d . . .
H8A H -0.1733 0.2086 0.3085 0.061 Uiso 1 1 calc R . .
H8B H -0.1531 0.2705 0.3525 0.061 Uiso 1 1 calc R . .
H8C H -0.1146 0.2694 0.2848 0.061 Uiso 1 1 calc R . .
C9 C -0.32706(17) 0.27036(13) 0.32485(10) 0.0376(6) Uani 1 1 d . . .
H9A H -0.3796 0.2942 0.3107 0.056 Uiso 1 1 calc R . .
H9B H -0.3163 0.2808 0.3679 0.056 Uiso 1 1 calc R . .
H9C H -0.3359 0.2222 0.3201 0.056 Uiso 1 1 calc R . .
C10 C -0.23457(16) 0.36743(12) 0.29522(10) 0.0320(5) Uani 1 1 d . . .
H10A H -0.2864 0.3912 0.2799 0.048 Uiso 1 1 calc R . .
H10B H -0.1827 0.3819 0.2725 0.048 Uiso 1 1 calc R . .
H10C H -0.2262 0.3774 0.3386 0.048 Uiso 1 1 calc R . .
C11 C -0.27105(14) 0.20681(11) 0.20252(9) 0.0238(4) Uani 1 1 d . . .
H11A H -0.2650 0.1739 0.2335 0.029 Uiso 1 1 calc R . .
C12 C -0.28703(13) 0.18480(10) 0.14351(9) 0.0224(4) Uani 1 1 d . . .
C13 C -0.29441(16) 0.11017(11) 0.12769(10) 0.0293(5) Uani 1 1 d . . .
C14 C -0.38531(17) 0.09457(12) 0.10107(11) 0.0369(6) Uani 1 1 d . . .
H14A H -0.3943 0.1204 0.0636 0.055 Uiso 1 1 calc R . .
H14B H -0.4305 0.1065 0.1307 0.055 Uiso 1 1 calc R . .
H14C H -0.3893 0.0468 0.0918 0.055 Uiso 1 1 calc R . .
C15 C -0.2815(2) 0.06560(12) 0.18376(12) 0.0490(7) Uani 1 1 d . . .
H15A H -0.2231 0.0734 0.2012 0.073 Uiso 1 1 calc R . .
H15B H -0.2871 0.0186 0.1718 0.073 Uiso 1 1 calc R . .
H15C H -0.3263 0.0763 0.2142 0.073 Uiso 1 1 calc R . .
C16 C -0.22296(18) 0.09150(12) 0.08164(12) 0.0404(6) Uani 1 1 d . . .
H16A H -0.2313 0.1175 0.0442 0.061 Uiso 1 1 calc R . .
H16B H -0.2269 0.0437 0.0722 0.061 Uiso 1 1 calc R . .
H16C H -0.1651 0.1013 0.0991 0.061 Uiso 1 1 calc R . .
C17 C -0.29683(13) 0.23414(10) 0.09742(9) 0.0201(4) Uani 1 1 d . . .
C18 C -0.41227(13) 0.21503(11) -0.16621(9) 0.0239(4) Uani 1 1 d . . .
C19 C -0.43560(13) 0.15940(12) -0.20301(9) 0.0256(4) Uani 1 1 d . . .
C20 C -0.44260(14) 0.08934(11) -0.17576(10) 0.0279(5) Uani 1 1 d . . .
C21 C -0.50468(15) 0.08853(12) -0.12074(10) 0.0308(5) Uani 1 1 d . . .
H21A H -0.4831 0.1198 -0.0897 0.046 Uiso 1 1 calc R . .
H21B H -0.5067 0.0434 -0.1035 0.046 Uiso 1 1 calc R . .
H21C H -0.5637 0.1019 -0.1339 0.046 Uiso 1 1 calc R . .
C22 C -0.47843(18) 0.03802(13) -0.22173(11) 0.0394(6) Uani 1 1 d . . .
H22A H -0.4386 0.0350 -0.2565 0.059 Uiso 1 1 calc R . .
H22B H -0.5367 0.0521 -0.2359 0.059 Uiso 1 1 calc R . .
H22C H -0.4829 -0.0058 -0.2020 0.059 Uiso 1 1 calc R . .
C23 C -0.35076(16) 0.06579(13) -0.15608(11) 0.0355(5) Uani 1 1 d . . .
H23A H -0.3276 0.0959 -0.1247 0.053 Uiso 1 1 calc R . .
H23B H -0.3116 0.0661 -0.1914 0.053 Uiso 1 1 calc R . .
H23C H -0.3545 0.0204 -0.1396 0.053 Uiso 1 1 calc R . .
C24 C -0.44930(14) 0.17103(13) -0.26459(10) 0.0311(5) Uani 1 1 d . . .
H24A H -0.4620 0.1336 -0.2898 0.037 Uiso 1 1 calc R . .
C25 C -0.44583(14) 0.23406(13) -0.29244(10) 0.0324(5) Uani 1 1 d . . .
C26 C -0.45924(16) 0.24025(15) -0.36157(11) 0.0413(6) Uani 1 1 d . . .
C27 C -0.3807(2) 0.20853(19) -0.39332(12) 0.0594(9) Uani 1 1 d . . .
H27A H -0.3756 0.1616 -0.3810 0.089 Uiso 1 1 calc R . .
H27B H -0.3270 0.2325 -0.3817 0.089 Uiso 1 1 calc R . .
H27C H -0.3889 0.2111 -0.4376 0.089 Uiso 1 1 calc R . .
C28 C -0.5428(2) 0.2049(3) -0.38066(15) 0.0889(15) Uani 1 1 d . . .
H28A H -0.5396 0.1579 -0.3686 0.133 Uiso 1 1 calc R . .
H28B H -0.5499 0.2079 -0.4250 0.133 Uiso 1 1 calc R . .
H28C H -0.5931 0.2261 -0.3608 0.133 Uiso 1 1 calc R . .
C29 C -0.4638(2) 0.31332(19) -0.38196(13) 0.0678(10) Uani 1 1 d . . .
H29A H -0.5147 0.3349 -0.3633 0.102 Uiso 1 1 calc R . .
H29B H -0.4695 0.3153 -0.4264 0.102 Uiso 1 1 calc R . .
H29C H -0.4101 0.3365 -0.3692 0.102 Uiso 1 1 calc R . .
C30 C -0.42930(14) 0.28775(13) -0.25502(10) 0.0306(5) Uani 1 1 d . . .
H30A H -0.4295 0.3314 -0.2719 0.037 Uiso 1 1 calc R . .
C31 C -0.41200(14) 0.27968(11) -0.19225(9) 0.0262(5) Uani 1 1 d . . .
C32 C -0.39722(14) 0.33985(11) -0.15753(10) 0.0269(5) Uani 1 1 d . . .
H32A H -0.4051 0.3810 -0.1785 0.032 Uiso 1 1 calc R . .
C33 C -0.50748(15) 0.27532(13) 0.05882(10) 0.0317(5) Uani 1 1 d . . .
H33A H -0.4775 0.3123 0.0805 0.038 Uiso 1 1 calc R . .
H33B H -0.4926 0.2328 0.0794 0.038 Uiso 1 1 calc R . .
C34 C -0.60445(18) 0.28599(19) 0.05831(13) 0.0558(8) Uani 1 1 d . . .
H34A H -0.6356 0.2439 0.0678 0.067 Uiso 1 1 calc R . .
H34B H -0.6211 0.3201 0.0887 0.067 Uiso 1 1 calc R . .
C35 C -0.6259(2) 0.3084(3) -0.00253(14) 0.0845(14) Uani 1 1 d . . .
H35A H -0.6264 0.3578 -0.0042 0.101 Uiso 1 1 calc R . .
H35B H -0.6846 0.2918 -0.0147 0.101 Uiso 1 1 calc R . .
C36 C -0.55744(15) 0.28121(14) -0.04423(11) 0.0380(6) Uani 1 1 d . . .
H36A H -0.5759 0.2377 -0.0616 0.046 Uiso 1 1 calc R . .
H36B H -0.5456 0.3127 -0.0780 0.046 Uiso 1 1 calc R . .
C37 C -0.13743(16) 0.24788(18) -0.03017(11) 0.0514(8) Uani 1 1 d D . .
H37A H -0.1255 0.2029 -0.0133 0.062 Uiso 1 1 calc R A 1
H37B H -0.1456 0.2795 0.0040 0.062 Uiso 1 1 calc R A 1
C38 C -0.0657(3) 0.2696(4) -0.0694(2) 0.0390(12) Uani 0.548(8) 1 d PD B 1
H38A H -0.0092 0.2507 -0.0550 0.047 Uiso 0.548(8) 1 calc PR B 1
H38B H -0.0611 0.3189 -0.0695 0.047 Uiso 0.548(8) 1 calc PR B 1
C38A C -0.0598(4) 0.2357(5) -0.0676(2) 0.0390(12) Uani 0.452(8) 1 d PD B 2
H38C H -0.0374 0.1899 -0.0609 0.047 Uiso 0.452(8) 1 calc PR B 2
H38D H -0.0126 0.2678 -0.0572 0.047 Uiso 0.452(8) 1 calc PR B 2
C39 C -0.08749(16) 0.24434(16) -0.13165(11) 0.0426(6) Uani 1 1 d D . .
H39A H -0.0605 0.2000 -0.1387 0.051 Uiso 1 1 calc R B 1
H39B H -0.0665 0.2757 -0.1632 0.051 Uiso 1 1 calc R B 1
C40 C -0.18600(15) 0.23953(13) -0.13278(9) 0.0314(5) Uani 1 1 d . B .
H40A H -0.2115 0.2754 -0.1584 0.038 Uiso 1 1 calc R . .
H40B H -0.2049 0.1958 -0.1494 0.038 Uiso 1 1 calc R . .
C41 C 0.44455(15) 0.44217(11) 0.31115(11) 0.0285(5) Uani 1 1 d . . .
C42 C 0.38411(16) 0.44873(13) 0.35821(11) 0.0366(5) Uani 1 1 d . . .
H42A H 0.3239 0.4544 0.3480 0.044 Uiso 1 1 calc R . .
C43 C 0.4079(2) 0.44739(16) 0.41948(12) 0.0504(7) Uani 1 1 d . . .
H43A H 0.3642 0.4522 0.4499 0.060 Uiso 1 1 calc R . .
C44 C 0.4945(2) 0.43913(16) 0.43642(13) 0.0551(8) Uani 1 1 d . . .
H44A H 0.5112 0.4385 0.4782 0.066 Uiso 1 1 calc R . .
C45 C 0.55645(19) 0.43172(15) 0.39121(14) 0.0512(7) Uani 1 1 d . . .
H45A H 0.6164 0.4253 0.4018 0.061 Uiso 1 1 calc R . .
C46 C 0.53161(17) 0.43359(13) 0.33051(12) 0.0394(6) Uani 1 1 d . . .
H46A H 0.5758 0.4288 0.3005 0.047 Uiso 1 1 calc R . .
C47 C 0.41050(13) 0.35647(10) 0.22460(9) 0.0214(4) Uani 1 1 d . . .
C48 C 0.48607(13) 0.31807(10) 0.21396(9) 0.0225(4) Uani 1 1 d . . .
H48A H 0.5412 0.3402 0.2125 0.027 Uiso 1 1 calc R . .
C49 C 0.48416(14) 0.24960(10) 0.20551(9) 0.0240(4) Uani 1 1 d . . .
H49A H 0.5373 0.2258 0.1992 0.029 Uiso 1 1 calc R . .
C50 C 0.40456(14) 0.21558(11) 0.20628(9) 0.0257(4) Uani 1 1 d . . .
H50A H 0.4025 0.1687 0.1997 0.031 Uiso 1 1 calc R . .
C51 C 0.32836(14) 0.25148(10) 0.21685(9) 0.0245(4) Uani 1 1 d . . .
H51A H 0.2734 0.2291 0.2176 0.029 Uiso 1 1 calc R . .
C52 C 0.33185(13) 0.32022(10) 0.22644(9) 0.0221(4) Uani 1 1 d . . .
H52A H 0.2788 0.3434 0.2345 0.026 Uiso 1 1 calc R . .
C53 C 0.32721(14) 0.47707(10) 0.22078(10) 0.0266(5) Uani 1 1 d . . .
C54 C 0.30419(16) 0.53730(11) 0.24912(12) 0.0346(5) Uani 1 1 d . . .
H54A H 0.3388 0.5525 0.2825 0.042 Uiso 1 1 calc R . .
C55 C 0.23290(18) 0.57571(12) 0.23050(14) 0.0455(7) Uani 1 1 d . . .
H55A H 0.2199 0.6162 0.2512 0.055 Uiso 1 1 calc R . .
C56 C 0.18114(18) 0.55562(14) 0.18246(15) 0.0484(8) Uani 1 1 d . . .
H56A H 0.1322 0.5817 0.1699 0.058 Uiso 1 1 calc R . .
C57 C 0.20136(16) 0.49667(14) 0.15263(12) 0.0410(6) Uani 1 1 d . . .
H57A H 0.1664 0.4822 0.1192 0.049 Uiso 1 1 calc R . .
C58 C 0.27318(15) 0.45853(12) 0.17167(11) 0.0319(5) Uani 1 1 d . . .
H58A H 0.2860 0.4184 0.1505 0.038 Uiso 1 1 calc R . .
C59 C 0.49154(15) 0.47182(11) 0.19464(11) 0.0307(5) Uani 1 1 d . . .
C60 C 0.54383(17) 0.52573(13) 0.21267(15) 0.0456(7) Uani 1 1 d . . .
H60A H 0.5404 0.5416 0.2534 0.055 Uiso 1 1 calc R . .
C61 C 0.6017(2) 0.55717(15) 0.1717(2) 0.0653(10) Uani 1 1 d . . .
H61A H 0.6368 0.5935 0.1854 0.078 Uiso 1 1 calc R . .
C62 C 0.6079(2) 0.53606(17) 0.11254(18) 0.0614(9) Uani 1 1 d . . .
H62A H 0.6475 0.5572 0.0854 0.074 Uiso 1 1 calc R . .
C63 C 0.55644(19) 0.48414(15) 0.09301(14) 0.0509(8) Uani 1 1 d . . .
H63A H 0.5595 0.4695 0.0519 0.061 Uiso 1 1 calc R . .
C64 C 0.49963(17) 0.45282(12) 0.13345(12) 0.0384(6) Uani 1 1 d . . .
H64A H 0.4647 0.4169 0.1189 0.046 Uiso 1 1 calc R . .
O1S O 0.36578(16) 0.10206(13) 0.08066(11) 0.0708(7) Uani 1 1 d D . .
C1S C 0.3752(8) 0.1266(8) 0.0211(3) 0.15(2) Uiso 0.126(12) 1 d PD C 3
H1S1 H 0.4336 0.1145 0.0049 0.179 Uiso 0.126(12) 1 calc PR C 3
H1S2 H 0.3698 0.1759 0.0209 0.179 Uiso 0.126(12) 1 calc PR C 3
C1SA C 0.3769(3) 0.0724(3) 0.02324(17) 0.087(2) Uani 0.874(12) 1 d PDU C 4
H1S3 H 0.3746 0.0231 0.0268 0.104 Uiso 0.874(12) 1 calc PR C 4
H1S4 H 0.4345 0.0851 0.0060 0.104 Uiso 0.874(12) 1 calc PR C 4
C2S C 0.3053(3) 0.0965(2) -0.01643(16) 0.0816(12) Uani 1 1 d D . .
H2SA H 0.3126 0.0476 -0.0215 0.098 Uiso 1 1 calc R C 3
H2SB H 0.2989 0.1182 -0.0567 0.098 Uiso 1 1 calc R C 3
C3S C 0.2333(2) 0.1138(2) 0.02586(15) 0.0783(11) Uani 1 1 d D C .
H3SA H 0.1845 0.0814 0.0222 0.094 Uiso 1 1 calc R . .
H3SB H 0.2105 0.1591 0.0171 0.094 Uiso 1 1 calc R . .
C4S C 0.2733(2) 0.11111(17) 0.08772(14) 0.0552(8) Uani 1 1 d D C .
H4SA H 0.2614 0.1531 0.1100 0.066 Uiso 1 1 calc R . .
H4SB H 0.2481 0.0735 0.1111 0.066 Uiso 1 1 calc R . .
O2S O 0.8725(12) 0.4922(4) 0.0592(5) 0.183(7) Uani 0.575(13) 1 d PDU D 5
C5S C 0.8967(17) 0.5532(9) 0.0348(6) 0.291(17) Uani 0.575(13) 1 d PDU D 5
H5S1 H 0.8446 0.5823 0.0299 0.350 Uiso 0.575(13) 1 calc PR D 5
H5S2 H 0.9237 0.5467 -0.0057 0.350 Uiso 0.575(13) 1 calc PR D 5
C6S C 0.9610(14) 0.5843(9) 0.0775(6) 0.352(19) Uani 0.575(13) 1 d PDU D 5
H6S1 H 0.9675 0.6329 0.0705 0.423 Uiso 0.575(13) 1 calc PR D 5
H6S2 H 1.0192 0.5624 0.0760 0.423 Uiso 0.575(13) 1 calc PR D 5
C8S C 0.9036(14) 0.4988(5) 0.1197(6) 0.193(9) Uani 0.575(13) 1 d PDU D 5
H8S1 H 0.9610 0.4760 0.1240 0.232 Uiso 0.575(13) 1 calc PR D 5
H8S2 H 0.8618 0.4775 0.1481 0.232 Uiso 0.575(13) 1 calc PR D 5
O2SA O 0.8387(9) 0.4903(5) 0.0748(4) 0.146(7) Uani 0.425(13) 1 d PDU D 6
C5SA C 0.8651(11) 0.5453(7) 0.0402(4) 0.133(9) Uani 0.425(13) 1 d PDU D 6
H5S3 H 0.8225 0.5538 0.0069 0.160 Uiso 0.425(13) 1 calc PR D 6
H5S4 H 0.9235 0.5371 0.0222 0.160 Uiso 0.425(13) 1 calc PR D 6
C6SA C 0.8686(10) 0.6035(4) 0.0828(5) 0.108(6) Uani 0.425(13) 1 d PDU D 6
H6S3 H 0.8094 0.6197 0.0938 0.130 Uiso 0.425(13) 1 calc PR D 6
H6S4 H 0.9039 0.6408 0.0664 0.130 Uiso 0.425(13) 1 calc PR D 6
C8SA C 0.8519(8) 0.5156(7) 0.1343(4) 0.122(7) Uani 0.425(13) 1 d PDU D 6
H8S3 H 0.8735 0.4792 0.1611 0.147 Uiso 0.425(13) 1 calc PR D 6
H8S4 H 0.7951 0.5314 0.1507 0.147 Uiso 0.425(13) 1 calc PR D 6
C7S C 0.9135(6) 0.5693(3) 0.1351(3) 0.170(3) Uani 1 1 d D . .
H7S1 H 0.9497 0.5769 0.1721 0.205 Uiso 1 1 calc R D 5
H7S2 H 0.8567 0.5931 0.1384 0.205 Uiso 1 1 calc R D 5

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sc1 0.0242(2) 0.0233(2) 0.01530(18) 0.00269(15) -0.00082(14) -0.00059(15)
O1 0.0288(8) 0.0228(7) 0.0167(7) 0.0008(6) -0.0022(6) -0.0004(6)
N1 0.0268(9) 0.0243(9) 0.0209(9) 0.0053(7) 0.0012(7) -0.0016(7)
C1 0.0381(13) 0.0236(11) 0.0279(12) 0.0080(9) -0.0013(9) -0.0012(9)
B1 0.0220(12) 0.0208(11) 0.0298(13) -0.0015(9) 0.0055(9) -0.0002(9)
O2 0.0279(8) 0.0294(8) 0.0160(7) 0.0032(6) -0.0030(6) -0.0004(6)
N2 0.0253(9) 0.0275(9) 0.0218(9) 0.0059(7) 0.0005(7) -0.0022(7)
C2 0.0386(13) 0.0246(11) 0.0258(11) 0.0059(9) 0.0002(9) -0.0061(9)
O3 0.0241(8) 0.0390(9) 0.0173(7) 0.0019(6) -0.0012(6) 0.0001(6)
C3 0.0244(10) 0.0216(10) 0.0245(11) -0.0004(8) 0.0008(8) -0.0016(8)
O4 0.0247(8) 0.0519(10) 0.0163(7) -0.0035(7) -0.0018(6) 0.0014(7)
C4 0.0192(10) 0.0239(10) 0.0204(10) 0.0016(8) -0.0005(8) 0.0007(8)
C5 0.0206(10) 0.0246(10) 0.0219(10) -0.0014(8) -0.0007(8) -0.0004(8)
C6 0.0174(10) 0.0301(11) 0.0196(10) -0.0009(8) -0.0013(7) 0.0019(8)
C7 0.0276(11) 0.0333(12) 0.0196(10) -0.0019(9) -0.0051(8) 0.0033(9)
C8 0.0443(15) 0.0475(15) 0.0303(13) -0.0042(11) -0.0177(11) 0.0121(12)
C9 0.0447(15) 0.0458(15) 0.0223(11) -0.0020(10) 0.0027(10) -0.0052(11)
C10 0.0333(12) 0.0375(13) 0.0252(11) -0.0075(10) -0.0048(9) -0.0004(10)
C11 0.0252(11) 0.0268(11) 0.0194(10) 0.0048(8) -0.0024(8) 0.0023(8)
C12 0.0220(10) 0.0230(10) 0.0221(10) 0.0028(8) -0.0028(8) 0.0015(8)
C13 0.0410(13) 0.0211(11) 0.0257(11) 0.0025(9) -0.0059(9) 0.0016(9)
C14 0.0450(15) 0.0279(12) 0.0378(13) 0.0015(10) -0.0046(11) -0.0094(10)
C15 0.087(2) 0.0247(13) 0.0351(14) 0.0056(11) -0.0164(14) 0.0011(13)
C16 0.0477(15) 0.0285(13) 0.0451(15) -0.0061(11) -0.0017(12) 0.0106(11)
C17 0.0182(9) 0.0248(10) 0.0173(9) 0.0000(8) -0.0003(7) 0.0012(8)
C18 0.0179(10) 0.0379(12) 0.0160(10) 0.0026(8) 0.0008(7) 0.0026(8)
C19 0.0183(10) 0.0395(12) 0.0191(10) 0.0003(9) 0.0010(8) 0.0016(9)
C20 0.0256(11) 0.0346(12) 0.0234(11) -0.0035(9) -0.0004(8) 0.0015(9)
C21 0.0306(12) 0.0350(13) 0.0269(12) -0.0013(9) 0.0031(9) -0.0040(10)
C22 0.0441(15) 0.0411(14) 0.0332(13) -0.0101(11) -0.0013(11) -0.0024(11)
C23 0.0325(13) 0.0387(14) 0.0353(13) 0.0006(10) -0.0006(10) 0.0074(10)
C24 0.0243(11) 0.0487(14) 0.0201(11) -0.0025(10) -0.0018(8) 0.0010(10)
C25 0.0218(11) 0.0575(15) 0.0179(10) 0.0057(10) -0.0016(8) 0.0001(10)
C26 0.0338(13) 0.0696(18) 0.0203(11) 0.0090(12) -0.0066(9) -0.0053(12)
C27 0.0596(19) 0.094(3) 0.0245(14) -0.0006(14) 0.0042(13) 0.0014(18)
C28 0.067(2) 0.162(4) 0.0370(17) 0.030(2) -0.0294(16) -0.051(3)
C29 0.082(2) 0.094(3) 0.0275(15) 0.0170(16) -0.0062(15) 0.013(2)
C30 0.0234(11) 0.0452(14) 0.0232(11) 0.0107(10) -0.0006(8) -0.0009(10)
C31 0.0200(10) 0.0386(13) 0.0199(10) 0.0067(9) -0.0006(8) -0.0016(9)
C32 0.0224(10) 0.0336(12) 0.0249(11) 0.0116(9) 0.0008(8) 0.0000(9)
C33 0.0307(12) 0.0445(14) 0.0200(11) -0.0031(9) 0.0038(9) 0.0013(10)
C34 0.0320(14) 0.097(3) 0.0386(15) -0.0156(16) 0.0022(11) -0.0007(15)
C35 0.0377(17) 0.170(4) 0.0459(19) 0.043(2) 0.0120(14) 0.033(2)
C36 0.0271(12) 0.0590(17) 0.0279(12) 0.0052(11) -0.0073(9) -0.0007(11)
C37 0.0264(13) 0.103(3) 0.0244(12) -0.0073(14) -0.0068(10) 0.0041(14)
C38 0.0256(16) 0.052(4) 0.0390(17) 0.000(3) -0.0046(13) -0.003(3)
C38A 0.0256(16) 0.052(4) 0.0390(17) 0.000(3) -0.0046(13) -0.003(3)
C39 0.0278(12) 0.0701(19) 0.0298(13) -0.0063(12) 0.0035(10) -0.0018(12)
C40 0.0297(12) 0.0473(14) 0.0172(10) -0.0027(10) 0.0023(8) 0.0003(10)
C41 0.0280(11) 0.0218(11) 0.0356(12) -0.0078(9) -0.0013(9) -0.0008(9)
C42 0.0318(13) 0.0424(14) 0.0356(13) -0.0071(11) -0.0003(10) 0.0010(11)
C43 0.0561(18) 0.0621(19) 0.0329(14) -0.0128(13) 0.0023(12) 0.0085(14)
C44 0.066(2) 0.0608(19) 0.0382(16) -0.0194(14) -0.0173(14) 0.0105(15)
C45 0.0413(16) 0.0577(18) 0.0544(18) -0.0167(14) -0.0177(13) 0.0083(13)
C46 0.0324(13) 0.0412(14) 0.0446(15) -0.0107(12) -0.0033(11) 0.0041(11)
C47 0.0233(10) 0.0241(10) 0.0168(9) 0.0009(8) 0.0009(8) 0.0010(8)
C48 0.0213(10) 0.0255(11) 0.0205(10) 0.0011(8) 0.0012(8) 0.0002(8)
C49 0.0264(11) 0.0266(11) 0.0190(10) 0.0009(8) 0.0018(8) 0.0048(8)
C50 0.0339(12) 0.0194(10) 0.0237(11) 0.0003(8) 0.0003(9) -0.0009(8)
C51 0.0252(11) 0.0266(11) 0.0215(10) 0.0020(8) 0.0004(8) -0.0047(8)
C52 0.0234(10) 0.0245(10) 0.0183(10) 0.0029(8) 0.0024(8) 0.0019(8)
C53 0.0258(11) 0.0216(10) 0.0325(12) 0.0057(9) 0.0105(9) 0.0006(8)
C54 0.0335(13) 0.0232(11) 0.0473(14) 0.0021(10) 0.0143(11) 0.0002(9)
C55 0.0413(15) 0.0239(12) 0.072(2) 0.0076(12) 0.0252(14) 0.0074(11)
C56 0.0329(14) 0.0388(15) 0.074(2) 0.0292(14) 0.0163(14) 0.0125(11)
C57 0.0326(13) 0.0450(15) 0.0454(15) 0.0216(12) 0.0033(11) 0.0034(11)
C58 0.0311(12) 0.0310(12) 0.0336(12) 0.0099(10) 0.0059(10) 0.0043(9)
C59 0.0246(11) 0.0199(10) 0.0478(14) 0.0050(10) 0.0072(10) 0.0040(8)
C60 0.0350(14) 0.0319(13) 0.0701(19) 0.0053(13) 0.0035(13) -0.0050(11)
C61 0.0389(16) 0.0390(16) 0.118(3) 0.0188(18) 0.0037(18) -0.0145(13)
C62 0.0417(17) 0.058(2) 0.085(3) 0.0369(18) 0.0225(16) 0.0038(14)
C63 0.0461(16) 0.0469(17) 0.0600(18) 0.0242(14) 0.0251(14) 0.0162(13)
C64 0.0391(14) 0.0315(13) 0.0448(15) 0.0107(11) 0.0157(11) 0.0076(10)
O1S 0.0653(15) 0.0783(17) 0.0689(16) 0.0016(13) 0.0066(12) 0.0010(13)
C1SA 0.108(4) 0.110(4) 0.043(2) 0.011(2) 0.025(2) 0.052(3)
C2S 0.091(3) 0.111(3) 0.0435(19) -0.019(2) 0.0089(19) -0.001(2)
C3S 0.068(2) 0.110(3) 0.057(2) -0.009(2) 0.0013(18) -0.010(2)
C4S 0.0547(19) 0.0592(19) 0.0518(18) -0.0023(15) 0.0118(14) 0.0038(15)
O2S 0.277(17) 0.070(5) 0.200(11) 0.020(6) -0.118(11) -0.080(7)
C5S 0.37(4) 0.30(3) 0.20(2) -0.02(2) 0.17(2) -0.10(3)
C6S 0.28(3) 0.62(5) 0.158(17) 0.00(2) -0.073(17) -0.22(3)
C8S 0.198(18) 0.172(14) 0.208(17) 0.088(12) -0.136(13) -0.068(12)
O2SA 0.110(7) 0.218(16) 0.111(8) -0.004(8) -0.027(6) -0.109(8)
C5SA 0.141(13) 0.20(2) 0.061(7) -0.002(9) -0.015(9) -0.128(14)
C6SA 0.164(14) 0.084(8) 0.076(8) -0.021(6) -0.013(8) -0.037(8)
C8SA 0.062(8) 0.211(19) 0.092(9) 0.018(10) -0.036(7) -0.051(9)
C7S 0.243(10) 0.127(6) 0.141(7) -0.027(5) -0.027(7) -0.019(6)

_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 O2 1.9670(15) . ?
Sc1 O1 1.9729(14) . ?
Sc1 O4 2.1543(15) . ?
Sc1 O3 2.1771(15) . ?
Sc1 N2 2.2215(17) . ?
Sc1 N1 2.2333(18) . ?
O1 C17 1.325(2) . ?
N1 C3 1.289(3) . ?
N1 C2 1.469(3) . ?
C1 N2 1.476(3) . ?
C1 C2 1.521(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
B1 C47 1.639(3) . ?
B1 C53 1.641(3) . ?
B1 C59 1.645(3) . ?
B1 C41 1.647(3) . ?
O2 C18 1.327(2) . ?
N2 C32 1.290(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
O3 C36 1.455(3) . ?
O3 C33 1.470(2) . ?
C3 C4 1.452(3) . ?
C3 H3A 0.9500 . ?
O4 C37 1.449(3) . ?
O4 C40 1.468(2) . ?
C4 C5 1.408(3) . ?
C4 C17 1.413(3) . ?
C5 C6 1.376(3) . ?
C5 H5A 0.9500 . ?
C6 C11 1.403(3) . ?
C6 C7 1.534(3) . ?
C7 C10 1.526(3) . ?
C7 C8 1.534(3) . ?
C7 C9 1.539(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.388(3) . ?
C11 H11A 0.9500 . ?
C12 C17 1.421(3) . ?
C12 C13 1.538(3) . ?
C13 C15 1.532(3) . ?
C13 C14 1.532(3) . ?
C13 C16 1.536(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 C31 1.415(3) . ?
C18 C19 1.420(3) . ?
C19 C24 1.386(3) . ?
C19 C20 1.529(3) . ?
C20 C23 1.536(3) . ?
C20 C22 1.538(3) . ?
C20 C21 1.538(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.403(3) . ?
C24 H24A 0.9500 . ?
C25 C30 1.375(4) . ?
C25 C26 1.535(3) . ?
C26 C28 1.514(4) . ?
C26 C27 1.527(4) . ?
C26 C29 1.531(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.411(3) . ?
C30 H30A 0.9500 . ?
C31 C32 1.443(3) . ?
C32 H32A 0.9500 . ?
C33 C34 1.493(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.444(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.494(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.461(5) . ?
C37 C38A 1.465(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.492(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38A C39 1.475(6) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C39 C40 1.504(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.394(3) . ?
C41 C46 1.401(3) . ?
C42 C43 1.391(4) . ?
C42 H42A 0.9500 . ?
C43 C44 1.378(4) . ?
C43 H43A 0.9500 . ?
C44 C45 1.381(4) . ?
C44 H44A 0.9500 . ?
C45 C46 1.384(4) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C47 C52 1.402(3) . ?
C47 C48 1.405(3) . ?
C48 C49 1.384(3) . ?
C48 H48A 0.9500 . ?
C49 C50 1.391(3) . ?
C49 H49A 0.9500 . ?
C50 C51 1.386(3) . ?
C50 H50A 0.9500 . ?
C51 C52 1.393(3) . ?
C51 H51A 0.9500 . ?
C52 H52A 0.9500 . ?
C53 C54 1.402(3) . ?
C53 C58 1.403(3) . ?
C54 C55 1.390(4) . ?
C54 H54A 0.9500 . ?
C55 C56 1.373(4) . ?
C55 H55A 0.9500 . ?
C56 C57 1.385(4) . ?
C56 H56A 0.9500 . ?
C57 C58 1.396(3) . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9500 . ?
C59 C60 1.397(3) . ?
C59 C64 1.402(4) . ?
C60 C61 1.410(4) . ?
C60 H60A 0.9500 . ?
C61 C62 1.370(5) . ?
C61 H61A 0.9500 . ?
C62 C63 1.370(5) . ?
C62 H62A 0.9500 . ?
C63 C64 1.393(3) . ?
C63 H63A 0.9500 . ?
C64 H64A 0.9500 . ?
O1S C1S 1.404(4) . ?
O1S C1SA 1.404(4) . ?
O1S C4S 1.430(4) . ?
C1S C2S 1.473(5) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C1SA C2S 1.473(5) . ?
C1SA H1S3 0.9900 . ?
C1SA H1S4 0.9900 . ?
C2S C3S 1.481(5) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.486(4) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
O2S C5S 1.385(9) . ?
O2S C8S 1.414(7) . ?
C5S C6S 1.489(10) . ?
C5S H5S1 0.9900 . ?
C5S H5S2 0.9900 . ?
C6S C7S 1.490(9) . ?
C6S H6S1 0.9900 . ?
C6S H6S2 0.9900 . ?
C8S C7S 1.459(8) . ?
C8S H8S1 0.9900 . ?
C8S H8S2 0.9900 . ?
O2SA C5SA 1.397(9) . ?
O2SA C8SA 1.415(8) . ?
C5SA C6SA 1.496(10) . ?
C5SA H5S3 0.9900 . ?
C5SA H5S4 0.9900 . ?
C6SA C7S 1.497(8) . ?
C6SA H6S3 0.9900 . ?
C6SA H6S4 0.9900 . ?
C8SA C7S 1.428(8) . ?
C8SA H8S3 0.9900 . ?
C8SA H8S4 0.9900 . ?
C7S H7S1 0.9900 . ?
C7S H7S2 0.9900 . ?

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 Sc1 O1 122.53(6) . . ?
O2 Sc1 O4 90.67(6) . . ?
O1 Sc1 O4 90.31(6) . . ?
O2 Sc1 O3 90.53(6) . . ?
O1 Sc1 O3 89.52(6) . . ?
O4 Sc1 O3 178.68(6) . . ?
O2 Sc1 N2 81.65(6) . . ?
O1 Sc1 N2 155.50(7) . . ?
O4 Sc1 N2 93.48(6) . . ?
O3 Sc1 N2 86.14(6) . . ?
O2 Sc1 N1 155.98(6) . . ?
O1 Sc1 N1 81.45(6) . . ?
O4 Sc1 N1 87.62(6) . . ?
O3 Sc1 N1 91.06(6) . . ?
N2 Sc1 N1 74.55(7) . . ?
C17 O1 Sc1 139.95(13) . . ?
C3 N1 C2 118.63(18) . . ?
C3 N1 Sc1 126.79(14) . . ?
C2 N1 Sc1 114.51(13) . . ?
N2 C1 C2 108.23(18) . . ?
N2 C1 H1A 110.1 . . ?
C2 C1 H1A 110.1 . . ?
N2 C1 H1B 110.1 . . ?
C2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
C47 B1 C53 112.58(18) . . ?
C47 B1 C59 110.68(17) . . ?
C53 B1 C59 103.11(17) . . ?
C47 B1 C41 105.17(17) . . ?
C53 B1 C41 113.72(17) . . ?
C59 B1 C41 111.75(18) . . ?
C18 O2 Sc1 140.23(14) . . ?
C32 N2 C1 117.75(18) . . ?
C32 N2 Sc1 127.17(15) . . ?
C1 N2 Sc1 115.04(13) . . ?
N1 C2 C1 108.40(17) . . ?
N1 C2 H2A 110.0 . . ?
C1 C2 H2A 110.0 . . ?
N1 C2 H2B 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
C36 O3 C33 109.28(16) . . ?
C36 O3 Sc1 124.83(13) . . ?
C33 O3 Sc1 125.89(12) . . ?
N1 C3 C4 126.46(19) . . ?
N1 C3 H3A 116.8 . . ?
C4 C3 H3A 116.8 . . ?
C37 O4 C40 108.86(17) . . ?
C37 O4 Sc1 124.54(13) . . ?
C40 O4 Sc1 126.53(12) . . ?
C5 C4 C17 120.46(18) . . ?
C5 C4 C3 116.10(18) . . ?
C17 C4 C3 123.38(18) . . ?
C6 C5 C4 121.61(19) . . ?
C6 C5 H5A 119.2 . . ?
C4 C5 H5A 119.2 . . ?
C5 C6 C11 116.68(18) . . ?
C5 C6 C7 123.18(19) . . ?
C11 C6 C7 120.13(18) . . ?
C10 C7 C8 107.95(19) . . ?
C10 C7 C6 111.77(18) . . ?
C8 C7 C6 109.52(18) . . ?
C10 C7 C9 108.56(19) . . ?
C8 C7 C9 109.6(2) . . ?
C6 C7 C9 109.42(18) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C6 124.82(19) . . ?
C12 C11 H11A 117.6 . . ?
C6 C11 H11A 117.6 . . ?
C11 C12 C17 117.44(19) . . ?
C11 C12 C13 122.09(18) . . ?
C17 C12 C13 120.48(18) . . ?
C15 C13 C14 107.4(2) . . ?
C15 C13 C16 107.4(2) . . ?
C14 C13 C16 110.0(2) . . ?
C15 C13 C12 112.06(18) . . ?
C14 C13 C12 110.42(18) . . ?
C16 C13 C12 109.51(19) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 C17 C4 120.11(17) . . ?
O1 C17 C12 120.98(18) . . ?
C4 C17 C12 118.91(18) . . ?
O2 C18 C31 119.8(2) . . ?
O2 C18 C19 120.93(19) . . ?
C31 C18 C19 119.27(19) . . ?
C24 C19 C18 117.3(2) . . ?
C24 C19 C20 121.7(2) . . ?
C18 C19 C20 120.98(18) . . ?
C19 C20 C23 109.04(18) . . ?
C19 C20 C22 112.42(19) . . ?
C23 C20 C22 107.38(19) . . ?
C19 C20 C21 111.19(18) . . ?
C23 C20 C21 109.82(19) . . ?
C22 C20 C21 106.89(19) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 C25 124.7(2) . . ?
C19 C24 H24A 117.6 . . ?
C25 C24 H24A 117.6 . . ?
C30 C25 C24 116.7(2) . . ?
C30 C25 C26 123.4(2) . . ?
C24 C25 C26 119.9(2) . . ?
C28 C26 C27 109.9(3) . . ?
C28 C26 C29 109.2(3) . . ?
C27 C26 C29 107.4(2) . . ?
C28 C26 C25 110.0(2) . . ?
C27 C26 C25 108.5(2) . . ?
C29 C26 C25 111.8(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 C31 121.8(2) . . ?
C25 C30 H30A 119.1 . . ?
C31 C30 H30A 119.1 . . ?
C30 C31 C18 119.9(2) . . ?
C30 C31 C32 116.6(2) . . ?
C18 C31 C32 123.46(19) . . ?
N2 C32 C31 126.6(2) . . ?
N2 C32 H32A 116.7 . . ?
C31 C32 H32A 116.7 . . ?
O3 C33 C34 106.21(19) . . ?
O3 C33 H33A 110.5 . . ?
C34 C33 H33A 110.5 . . ?
O3 C33 H33B 110.5 . . ?
C34 C33 H33B 110.5 . . ?
H33A C33 H33B 108.7 . . ?
C35 C34 C33 105.7(2) . . ?
C35 C34 H34A 110.6 . . ?
C33 C34 H34A 110.6 . . ?
C35 C34 H34B 110.6 . . ?
C33 C34 H34B 110.6 . . ?
H34A C34 H34B 108.7 . . ?
C34 C35 C36 107.4(3) . . ?
C34 C35 H35A 110.2 . . ?
C36 C35 H35A 110.2 . . ?
C34 C35 H35B 110.2 . . ?
C36 C35 H35B 110.2 . . ?
H35A C35 H35B 108.5 . . ?
O3 C36 C35 104.1(2) . . ?
O3 C36 H36A 110.9 . . ?
C35 C36 H36A 110.9 . . ?
O3 C36 H36B 110.9 . . ?
C35 C36 H36B 110.9 . . ?
H36A C36 H36B 109.0 . . ?
O4 C37 C38 105.0(3) . . ?
O4 C37 C38A 108.5(3) . . ?
C38 C37 C38A 27.1(3) . . ?
O4 C37 H37A 110.7 . . ?
C38 C37 H37A 110.7 . . ?
C38A C37 H37A 84.9 . . ?
O4 C37 H37B 110.7 . . ?
C38 C37 H37B 110.7 . . ?
C38A C37 H37B 129.6 . . ?
H37A C37 H37B 108.8 . . ?
C37 C38 C39 106.0(3) . . ?
C37 C38 H38A 110.5 . . ?
C39 C38 H38A 110.5 . . ?
C37 C38 H38B 110.5 . . ?
C39 C38 H38B 110.5 . . ?
H38A C38 H38B 108.7 . . ?
C37 C38A C39 106.7(4) . . ?
C37 C38A H38C 110.4 . . ?
C39 C38A H38C 110.4 . . ?
C37 C38A H38D 110.4 . . ?
C39 C38A H38D 110.4 . . ?
H38C C38A H38D 108.6 . . ?
C38A C39 C38 26.7(3) . . ?
C38A C39 C40 106.8(3) . . ?
C38 C39 C40 104.7(3) . . ?
C38A C39 H39A 85.8 . . ?
C38 C39 H39A 110.8 . . ?
C40 C39 H39A 110.8 . . ?
C38A C39 H39B 130.5 . . ?
C38 C39 H39B 110.8 . . ?
C40 C39 H39B 110.8 . . ?
H39A C39 H39B 108.9 . . ?
O4 C40 C39 106.06(17) . . ?
O4 C40 H40A 110.5 . . ?
C39 C40 H40A 110.5 . . ?
O4 C40 H40B 110.5 . . ?
C39 C40 H40B 110.5 . . ?
H40A C40 H40B 108.7 . . ?
C42 C41 C46 114.5(2) . . ?
C42 C41 B1 124.1(2) . . ?
C46 C41 B1 121.1(2) . . ?
C43 C42 C41 123.0(2) . . ?
C43 C42 H42A 118.5 . . ?
C41 C42 H42A 118.5 . . ?
C44 C43 C42 120.5(3) . . ?
C44 C43 H43A 119.8 . . ?
C42 C43 H43A 119.8 . . ?
C43 C44 C45 118.4(3) . . ?
C43 C44 H44A 120.8 . . ?
C45 C44 H44A 120.8 . . ?
C44 C45 C46 120.3(3) . . ?
C44 C45 H45A 119.8 . . ?
C46 C45 H45A 119.8 . . ?
C45 C46 C41 123.3(2) . . ?
C45 C46 H46A 118.4 . . ?
C41 C46 H46A 118.4 . . ?
C52 C47 C48 115.02(19) . . ?
C52 C47 B1 123.86(18) . . ?
C48 C47 B1 120.97(18) . . ?
C49 C48 C47 123.22(19) . . ?
C49 C48 H48A 118.4 . . ?
C47 C48 H48A 118.4 . . ?
C48 C49 C50 120.07(19) . . ?
C48 C49 H49A 120.0 . . ?
C50 C49 H49A 120.0 . . ?
C51 C50 C49 118.63(19) . . ?
C51 C50 H50A 120.7 . . ?
C49 C50 H50A 120.7 . . ?
C50 C51 C52 120.42(19) . . ?
C50 C51 H51A 119.8 . . ?
C52 C51 H51A 119.8 . . ?
C51 C52 C47 122.62(19) . . ?
C51 C52 H52A 118.7 . . ?
C47 C52 H52A 118.7 . . ?
C54 C53 C58 114.9(2) . . ?
C54 C53 B1 121.9(2) . . ?
C58 C53 B1 122.71(19) . . ?
C55 C54 C53 122.8(3) . . ?
C55 C54 H54A 118.6 . . ?
C53 C54 H54A 118.6 . . ?
C56 C55 C54 120.5(2) . . ?
C56 C55 H55A 119.7 . . ?
C54 C55 H55A 119.7 . . ?
C55 C56 C57 119.0(2) . . ?
C55 C56 H56A 120.5 . . ?
C57 C56 H56A 120.5 . . ?
C56 C57 C58 120.0(3) . . ?
C56 C57 H57A 120.0 . . ?
C58 C57 H57A 120.0 . . ?
C57 C58 C53 122.7(2) . . ?
C57 C58 H58A 118.6 . . ?
C53 C58 H58A 118.6 . . ?
C60 C59 C64 115.3(2) . . ?
C60 C59 B1 123.7(2) . . ?
C64 C59 B1 120.7(2) . . ?
C59 C60 C61 121.4(3) . . ?
C59 C60 H60A 119.3 . . ?
C61 C60 H60A 119.3 . . ?
C62 C61 C60 120.9(3) . . ?
C62 C61 H61A 119.5 . . ?
C60 C61 H61A 119.5 . . ?
C63 C62 C61 119.2(3) . . ?
C63 C62 H62A 120.4 . . ?
C61 C62 H62A 120.4 . . ?
C62 C63 C64 119.9(3) . . ?
C62 C63 H63A 120.0 . . ?
C64 C63 H63A 120.0 . . ?
C63 C64 C59 123.1(3) . . ?
C63 C64 H64A 118.4 . . ?
C59 C64 H64A 118.4 . . ?
C1S O1S C1SA 45.5(7) . . ?
C1S O1S C4S 99.4(6) . . ?
C1SA O1S C4S 106.0(3) . . ?
O1S C1S C2S 107.4(3) . . ?
O1S C1S H1S1 110.2 . . ?
C2S C1S H1S1 110.2 . . ?
O1S C1S H1S2 110.2 . . ?
C2S C1S H1S2 110.2 . . ?
H1S1 C1S H1S2 108.5 . . ?
O1S C1SA C2S 107.4(3) . . ?
O1S C1SA H1S3 110.2 . . ?
C2S C1SA H1S3 110.2 . . ?
O1S C1SA H1S4 110.2 . . ?
C2S C1SA H1S4 110.2 . . ?
H1S3 C1SA H1S4 108.5 . . ?
C1SA C2S C1S 43.3(7) . . ?
C1SA C2S C3S 104.7(3) . . ?
C1S C2S C3S 95.1(6) . . ?
C1SA C2S H2SA 70.1 . . ?
C1S C2S H2SA 112.7 . . ?
C3S C2S H2SA 112.7 . . ?
C1SA C2S H2SB 137.8 . . ?
C1S C2S H2SB 112.7 . . ?
C3S C2S H2SB 112.7 . . ?
H2SA C2S H2SB 110.2 . . ?
C2S C3S C4S 105.3(3) . . ?
C2S C3S H3SA 110.7 . . ?
C4S C3S H3SA 110.7 . . ?
C2S C3S H3SB 110.7 . . ?
C4S C3S H3SB 110.7 . . ?
H3SA C3S H3SB 108.8 . . ?
O1S C4S C3S 107.7(2) . . ?
O1S C4S H4SA 110.2 . . ?
C3S C4S H4SA 110.2 . . ?
O1S C4S H4SB 110.2 . . ?
C3S C4S H4SB 110.2 . . ?
H4SA C4S H4SB 108.5 . . ?
C5S O2S C8S 101.0(5) . . ?
O2S C5S C6S 107.5(7) . . ?
O2S C5S H5S1 110.2 . . ?
C6S C5S H5S1 110.2 . . ?
O2S C5S H5S2 110.2 . . ?
C6S C5S H5S2 110.2 . . ?
H5S1 C5S H5S2 108.5 . . ?
C5S C6S C7S 97.5(9) . . ?
C5S C6S H6S1 112.3 . . ?
C7S C6S H6S1 112.3 . . ?
C5S C6S H6S2 112.3 . . ?
C7S C6S H6S2 112.3 . . ?
H6S1 C6S H6S2 109.9 . . ?
O2S C8S C7S 110.0(6) . . ?
O2S C8S H8S1 109.7 . . ?
C7S C8S H8S1 109.7 . . ?
O2S C8S H8S2 109.7 . . ?
C7S C8S H8S2 109.7 . . ?
H8S1 C8S H8S2 108.2 . . ?
C5SA O2SA C8SA 100.4(5) . . ?
O2SA C5SA C6SA 106.5(6) . . ?
O2SA C5SA H5S3 110.4 . . ?
C6SA C5SA H5S3 110.4 . . ?
O2SA C5SA H5S4 110.4 . . ?
C6SA C5SA H5S4 110.4 . . ?
H5S3 C5SA H5S4 108.6 . . ?
C5SA C6SA C7S 98.0(7) . . ?
C5SA C6SA H6S3 112.2 . . ?
C7S C6SA H6S3 112.2 . . ?
C5SA C6SA H6S4 112.2 . . ?
C7S C6SA H6S4 112.2 . . ?
H6S3 C6SA H6S4 109.8 . . ?
O2SA C8SA C7S 111.7(6) . . ?
O2SA C8SA H8S3 109.3 . . ?
C7S C8SA H8S3 109.3 . . ?
O2SA C8SA H8S4 109.3 . . ?
C7S C8SA H8S4 109.3 . . ?
H8S3 C8SA H8S4 107.9 . . ?
C8SA C7S C8S 37.0(8) . . ?
C8SA C7S C6S 117.6(7) . . ?
C8S C7S C6S 92.7(8) . . ?
C8SA C7S C6SA 92.2(7) . . ?
C8S C7S C6SA 102.6(6) . . ?
C6S C7S C6SA 58.7(10) . . ?
C8SA C7S H7S1 119.2 . . ?
C8S C7S H7S1 113.2 . . ?
C6S C7S H7S1 113.2 . . ?
C6SA C7S H7S1 143.9 . . ?
C8SA C7S H7S2 77.8 . . ?
C8S C7S H7S2 113.2 . . ?
C6S C7S H7S2 113.2 . . ?
C6SA C7S H7S2 56.0 . . ?
H7S1 C7S H7S2 110.5 . . ?

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 Sc1 O1 C17 -167.53(18) . . . . ?
O4 Sc1 O1 C17 101.5(2) . . . . ?
O3 Sc1 O1 C17 -77.2(2) . . . . ?
N2 Sc1 O1 C17 2.4(3) . . . . ?
N1 Sc1 O1 C17 13.9(2) . . . . ?
O2 Sc1 N1 C3 170.50(16) . . . . ?
O1 Sc1 N1 C3 -12.54(17) . . . . ?
O4 Sc1 N1 C3 -103.21(18) . . . . ?
O3 Sc1 N1 C3 76.82(18) . . . . ?
N2 Sc1 N1 C3 162.52(19) . . . . ?
O2 Sc1 N1 C2 -6.6(3) . . . . ?
O1 Sc1 N1 C2 170.36(15) . . . . ?
O4 Sc1 N1 C2 79.69(15) . . . . ?
O3 Sc1 N1 C2 -100.28(15) . . . . ?
N2 Sc1 N1 C2 -14.58(14) . . . . ?
O1 Sc1 O2 C18 -173.22(19) . . . . ?
O4 Sc1 O2 C18 -82.4(2) . . . . ?
O3 Sc1 O2 C18 97.0(2) . . . . ?
N2 Sc1 O2 C18 11.0(2) . . . . ?
N1 Sc1 O2 C18 3.2(3) . . . . ?
C2 C1 N2 C32 -144.97(19) . . . . ?
C2 C1 N2 Sc1 37.1(2) . . . . ?
O2 Sc1 N2 C32 -7.52(17) . . . . ?
O1 Sc1 N2 C32 -178.93(16) . . . . ?
O4 Sc1 N2 C32 82.64(18) . . . . ?
O3 Sc1 N2 C32 -98.63(18) . . . . ?
N1 Sc1 N2 C32 169.20(19) . . . . ?
O2 Sc1 N2 C1 170.13(15) . . . . ?
O1 Sc1 N2 C1 -1.3(2) . . . . ?
O4 Sc1 N2 C1 -99.71(15) . . . . ?
O3 Sc1 N2 C1 79.02(15) . . . . ?
N1 Sc1 N2 C1 -13.15(14) . . . . ?
C3 N1 C2 C1 -138.9(2) . . . . ?
Sc1 N1 C2 C1 38.5(2) . . . . ?
N2 C1 C2 N1 -48.0(2) . . . . ?
O2 Sc1 O3 C36 -34.33(18) . . . . ?
O1 Sc1 O3 C36 -156.86(18) . . . . ?
O4 Sc1 O3 C36 121(3) . . . . ?
N2 Sc1 O3 C36 47.27(18) . . . . ?
N1 Sc1 O3 C36 121.70(18) . . . . ?
O2 Sc1 O3 C33 144.31(17) . . . . ?
O1 Sc1 O3 C33 21.78(17) . . . . ?
O4 Sc1 O3 C33 -61(3) . . . . ?
N2 Sc1 O3 C33 -134.09(17) . . . . ?
N1 Sc1 O3 C33 -59.66(17) . . . . ?
C2 N1 C3 C4 -175.5(2) . . . . ?
Sc1 N1 C3 C4 7.5(3) . . . . ?
O2 Sc1 O4 C37 -153.4(2) . . . . ?
O1 Sc1 O4 C37 -30.8(2) . . . . ?
O3 Sc1 O4 C37 52(3) . . . . ?
N2 Sc1 O4 C37 125.0(2) . . . . ?
N1 Sc1 O4 C37 50.6(2) . . . . ?
O2 Sc1 O4 C40 29.81(18) . . . . ?
O1 Sc1 O4 C40 152.34(18) . . . . ?
O3 Sc1 O4 C40 -125(3) . . . . ?
N2 Sc1 O4 C40 -51.87(18) . . . . ?
N1 Sc1 O4 C40 -126.23(18) . . . . ?
N1 C3 C4 C5 -178.1(2) . . . . ?
N1 C3 C4 C17 4.4(3) . . . . ?
C17 C4 C5 C6 1.2(3) . . . . ?
C3 C4 C5 C6 -176.34(19) . . . . ?
C4 C5 C6 C11 1.1(3) . . . . ?
C4 C5 C6 C7 -178.94(19) . . . . ?
C5 C6 C7 C10 -3.9(3) . . . . ?
C11 C6 C7 C10 176.01(19) . . . . ?
C5 C6 C7 C8 -123.5(2) . . . . ?
C11 C6 C7 C8 56.4(3) . . . . ?
C5 C6 C7 C9 116.3(2) . . . . ?
C11 C6 C7 C9 -63.7(3) . . . . ?
C5 C6 C11 C12 -1.4(3) . . . . ?
C7 C6 C11 C12 178.61(19) . . . . ?
C6 C11 C12 C17 -0.5(3) . . . . ?
C6 C11 C12 C13 179.7(2) . . . . ?
C11 C12 C13 C15 -0.4(3) . . . . ?
C17 C12 C13 C15 179.8(2) . . . . ?
C11 C12 C13 C14 119.3(2) . . . . ?
C17 C12 C13 C14 -60.5(3) . . . . ?
C11 C12 C13 C16 -119.5(2) . . . . ?
C17 C12 C13 C16 60.8(3) . . . . ?
Sc1 O1 C17 C4 -7.9(3) . . . . ?
Sc1 O1 C17 C12 172.36(15) . . . . ?
C5 C4 C17 O1 177.03(18) . . . . ?
C3 C4 C17 O1 -5.6(3) . . . . ?
C5 C4 C17 C12 -3.2(3) . . . . ?
C3 C4 C17 C12 174.14(19) . . . . ?
C11 C12 C17 O1 -177.38(18) . . . . ?
C13 C12 C17 O1 2.4(3) . . . . ?
C11 C12 C17 C4 2.8(3) . . . . ?
C13 C12 C17 C4 -177.39(19) . . . . ?
Sc1 O2 C18 C31 -6.7(3) . . . . ?
Sc1 O2 C18 C19 173.84(15) . . . . ?
O2 C18 C19 C24 -174.80(19) . . . . ?
C31 C18 C19 C24 5.8(3) . . . . ?
O2 C18 C19 C20 3.5(3) . . . . ?
C31 C18 C19 C20 -175.96(19) . . . . ?
C24 C19 C20 C23 110.8(2) . . . . ?
C18 C19 C20 C23 -67.4(2) . . . . ?
C24 C19 C20 C22 -8.1(3) . . . . ?
C18 C19 C20 C22 173.67(19) . . . . ?
C24 C19 C20 C21 -127.9(2) . . . . ?
C18 C19 C20 C21 53.9(3) . . . . ?
C18 C19 C24 C25 -3.2(3) . . . . ?
C20 C19 C24 C25 178.6(2) . . . . ?
C19 C24 C25 C30 -1.4(3) . . . . ?
C19 C24 C25 C26 178.0(2) . . . . ?
C30 C25 C26 C28 -128.9(3) . . . . ?
C24 C25 C26 C28 51.8(4) . . . . ?
C30 C25 C26 C27 110.8(3) . . . . ?
C24 C25 C26 C27 -68.5(3) . . . . ?
C30 C25 C26 C29 -7.4(3) . . . . ?
C24 C25 C26 C29 173.3(2) . . . . ?
C24 C25 C30 C31 3.3(3) . . . . ?
C26 C25 C30 C31 -176.0(2) . . . . ?
C25 C30 C31 C18 -0.7(3) . . . . ?
C25 C30 C31 C32 -178.9(2) . . . . ?
O2 C18 C31 C30 176.53(18) . . . . ?
C19 C18 C31 C30 -4.0(3) . . . . ?
O2 C18 C31 C32 -5.4(3) . . . . ?
C19 C18 C31 C32 174.09(19) . . . . ?
C1 N2 C32 C31 -176.1(2) . . . . ?
Sc1 N2 C32 C31 1.5(3) . . . . ?
C30 C31 C32 N2 -174.8(2) . . . . ?
C18 C31 C32 N2 7.0(3) . . . . ?
C36 O3 C33 C34 -1.0(3) . . . . ?
Sc1 O3 C33 C34 -179.85(18) . . . . ?
O3 C33 C34 C35 -15.7(4) . . . . ?
C33 C34 C35 C36 26.5(4) . . . . ?
C33 O3 C36 C35 16.7(3) . . . . ?
Sc1 O3 C36 C35 -164.5(2) . . . . ?
C34 C35 C36 O3 -26.9(4) . . . . ?
C40 O4 C37 C38 23.4(4) . . . . ?
Sc1 O4 C37 C38 -153.9(3) . . . . ?
C40 O4 C37 C38A -4.6(5) . . . . ?
Sc1 O4 C37 C38A 178.1(4) . . . . ?
O4 C37 C38 C39 -31.1(5) . . . . ?
C38A C37 C38 C39 70.2(7) . . . . ?
O4 C37 C38A C39 14.2(7) . . . . ?
C38 C37 C38A C39 -72.8(7) . . . . ?
C37 C38A C39 C38 71.4(7) . . . . ?
C37 C38A C39 C40 -18.1(7) . . . . ?
C37 C38 C39 C38A -71.3(7) . . . . ?
C37 C38 C39 C40 26.9(5) . . . . ?
C37 O4 C40 C39 -6.6(3) . . . . ?
Sc1 O4 C40 C39 170.66(16) . . . . ?
C38A C39 C40 O4 15.2(5) . . . . ?
C38 C39 C40 O4 -12.5(4) . . . . ?
C47 B1 C41 C42 -93.0(2) . . . . ?
C53 B1 C41 C42 30.6(3) . . . . ?
C59 B1 C41 C42 146.9(2) . . . . ?
C47 B1 C41 C46 80.4(2) . . . . ?
C53 B1 C41 C46 -156.0(2) . . . . ?
C59 B1 C41 C46 -39.7(3) . . . . ?
C46 C41 C42 C43 0.4(4) . . . . ?
B1 C41 C42 C43 174.2(2) . . . . ?
C41 C42 C43 C44 -0.2(4) . . . . ?
C42 C43 C44 C45 -0.5(5) . . . . ?
C43 C44 C45 C46 0.9(5) . . . . ?
C44 C45 C46 C41 -0.7(5) . . . . ?
C42 C41 C46 C45 0.0(4) . . . . ?
B1 C41 C46 C45 -174.0(2) . . . . ?
C53 B1 C47 C52 -29.4(3) . . . . ?
C59 B1 C47 C52 -144.2(2) . . . . ?
C41 B1 C47 C52 95.0(2) . . . . ?
C53 B1 C47 C48 155.26(18) . . . . ?
C59 B1 C47 C48 40.5(3) . . . . ?
C41 B1 C47 C48 -80.4(2) . . . . ?
C52 C47 C48 C49 0.3(3) . . . . ?
B1 C47 C48 C49 176.08(19) . . . . ?
C47 C48 C49 C50 1.1(3) . . . . ?
C48 C49 C50 C51 -1.3(3) . . . . ?
C49 C50 C51 C52 0.1(3) . . . . ?
C50 C51 C52 C47 1.5(3) . . . . ?
C48 C47 C52 C51 -1.6(3) . . . . ?
B1 C47 C52 C51 -177.24(19) . . . . ?
C47 B1 C53 C54 154.4(2) . . . . ?
C59 B1 C53 C54 -86.3(2) . . . . ?
C41 B1 C53 C54 34.9(3) . . . . ?
C47 B1 C53 C58 -33.5(3) . . . . ?
C59 B1 C53 C58 85.9(2) . . . . ?
C41 B1 C53 C58 -152.9(2) . . . . ?
C58 C53 C54 C55 0.5(3) . . . . ?
B1 C53 C54 C55 173.2(2) . . . . ?
C53 C54 C55 C56 0.0(4) . . . . ?
C54 C55 C56 C57 -0.4(4) . . . . ?
C55 C56 C57 C58 0.3(4) . . . . ?
C56 C57 C58 C53 0.2(4) . . . . ?
C54 C53 C58 C57 -0.6(3) . . . . ?
B1 C53 C58 C57 -173.2(2) . . . . ?
C47 B1 C59 C60 -146.7(2) . . . . ?
C53 B1 C59 C60 92.6(3) . . . . ?
C41 B1 C59 C60 -29.9(3) . . . . ?
C47 B1 C59 C64 39.7(3) . . . . ?
C53 B1 C59 C64 -80.9(2) . . . . ?
C41 B1 C59 C64 156.5(2) . . . . ?
C64 C59 C60 C61 -1.3(4) . . . . ?
B1 C59 C60 C61 -175.2(2) . . . . ?
C59 C60 C61 C62 0.5(5) . . . . ?
C60 C61 C62 C63 0.7(5) . . . . ?
C61 C62 C63 C64 -1.0(4) . . . . ?
C62 C63 C64 C59 0.1(4) . . . . ?
C60 C59 C64 C63 1.0(4) . . . . ?
B1 C59 C64 C63 175.1(2) . . . . ?
C1SA O1S C1S C2S 56.5(6) . . . . ?
C4S O1S C1S C2S -46.7(11) . . . . ?
C1S O1S C1SA C2S -56.6(6) . . . . ?
C4S O1S C1SA C2S 30.9(5) . . . . ?
O1S C1SA C2S C1S 55.9(6) . . . . ?
O1S C1SA C2S C3S -25.7(5) . . . . ?
O1S C1S C2S C1SA -55.9(6) . . . . ?
O1S C1S C2S C3S 50.3(11) . . . . ?
C1SA C2S C3S C4S 10.5(5) . . . . ?
C1S C2S C3S C4S -32.5(6) . . . . ?
C1S O1S C4S C3S 22.4(6) . . . . ?
C1SA O1S C4S C3S -23.9(4) . . . . ?
C2S C3S C4S O1S 7.7(4) . . . . ?
C8S O2S C5S C6S 15(2) . . . . ?
O2S C5S C6S C7S -44(2) . . . . ?
C5S O2S C8S C7S 22(2) . . . . ?
C8SA O2SA C5SA C6SA -14.7(16) . . . . ?
O2SA C5SA C6SA C7S 43.9(13) . . . . ?
C5SA O2SA C8SA C7S -22.4(17) . . . . ?
O2SA C8SA C7S C8S -60.1(12) . . . . ?
O2SA C8SA C7S C6S -7.3(19) . . . . ?
O2SA C8SA C7S C6SA 48.1(14) . . . . ?
O2S C8S C7S C8SA 87.4(14) . . . . ?
O2S C8S C7S C6S -47.7(15) . . . . ?
O2S C8S C7S C6SA 10.8(17) . . . . ?
C5S C6S C7S C8SA 22.3(17) . . . . ?
C5S C6S C7S C8S 51.0(14) . . . . ?
C5S C6S C7S C6SA -52.1(12) . . . . ?
C5SA C6SA C7S C8SA -51.1(11) . . . . ?
C5SA C6SA C7S C8S -15.2(13) . . . . ?
C5SA C6SA C7S C6S 70.2(10) . . . . ?

# Attachment 'Compound5c.cif'

# CIF-file generated for LIUC 4102-173 Compound 5c
#===================================================================
data_Compound5c
_database_code_depnum_ccdc_archive 'CCDC 687870'
#===================================================================
#===================================================================
# 5. CHEMICAL DATA
#===================================================================

_chemical_name_systematic        
;

;
_chemical_name_common            ?
_chemical_formula_moiety         'C47 H76 N2 O5 Y, C24 H20 B, 4(C4 H8 O)'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_sum            'C87 H128 B N2 O9 Y'
_chemical_formula_weight         1445.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Y Y -2.7962 3.5667 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===================================================================
# 6. CRYSTAL DATA
#===================================================================

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 21'
_symmetry_Int_Tables_number      4

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

_cell_length_a                   11.5705(1)
_cell_length_b                   16.4235(1)
_cell_length_c                   22.5312(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.5581(3)
_cell_angle_gamma                90
_cell_volume                     4144.09(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(1)
_cell_measurement_reflns_used    7597
_cell_measurement_theta_min      1.82
_cell_measurement_theta_max      25.02

_exptl_crystal_description       fragment
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.66
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_method    none
_exptl_crystal_F_000             1560
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.543
_exptl_absorpt_correction_T_max  0.824

_exptl_absorpt_process_details   
'(applied during the scaling procedure; Nonius, 2001b)'

_exptl_special_details           
;
Diffractometer operator E. Herdtweck
scanspeed 2 x 10 s per film
repetition 1
dx 40
949 films measured in 7 data sets
set 1: phi-scan with delta_phi = 1.0
set 2 to 7: omega-scans with delta_omega = 1.0
;

_publ_section_exptl_prep         
;
The crystal was fixed in a capillary with perfluorinated ether and
transferred to the diffractometer.
;

_publ_section_exptl_refinement   
;
Straight forward after integration with the program NPROCESS,
source: Nonius (2001b).
;

#===================================================================
# 7. EXPERIMENTAL DATA
#===================================================================

_diffrn_ambient_temperature      173(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'NONIUS FR 591 rotating anode'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Nonius \k-CCD diffractometer'
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 18 # 9 for binned mode

_diffrn_standards_decay_%        0
# number of measured reflections (redundant set)
_diffrn_reflns_number            72448
_diffrn_reflns_av_R_equivalents  0.084
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         25.02
_reflns_number_total             14373
_reflns_number_gt                12491

# number of observed reflections (> n sig(I))
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Kappa-CCD Control Software (Nonius, 2001a)'
_computing_cell_refinement       'DENZO (Nonius, 2001b)'
_computing_data_reduction        'DENZO (Nonius, 2001b)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1998)'
_computing_molecular_graphics    'PLATON (Spek, 2007)'
_computing_publication_material  'PLATON (Spek, 2007)'

#===================================================================
# 8. REFINEMENT DATA
#===================================================================

_refine_special_details          
;
Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^
or flagged by the user for potential systematic errors. Weighted R-factors
wR and all goodnesses of fit S are based on F^2^, conventional R-factors R
are based on F, with F set to zero for negative F^2^. The observed criterion
of F^2^ > 2sigma(F^2^) is used only for calculating R_factor_obs etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     
'w=1/[\s^2^(Fo^2^)+(Fo^2^)+(0.0359P)^2^+2.2910P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    geom
_refine_ls_extinction_method     none
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.009(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         14373
_refine_ls_number_parameters     907
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.0968
_refine_ls_wR_factor_gt          0.0902
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999

_refine_diff_density_max         0.248
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.042

#===================================================================
# 9. ATOMIC COORDINATES AND THERMAL PARAMETERS
#===================================================================

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Y Y Uani 0.74921(2) 0.39647(2) 0.24365(1) 1.000 0.0276(1) . .
O1 O Uani 0.86443(17) 0.37979(12) 0.33602(8) 1.000 0.0334(7) . .
O2 O Uani 0.63395(17) 0.36188(12) 0.15456(9) 1.000 0.0320(6) . .
O3 O Uani 0.90310(17) 0.37807(12) 0.19284(9) 1.000 0.0347(7) . .
O4 O Uani 0.59413(16) 0.38508(14) 0.29424(8) 1.000 0.0353(6) . .
O5 O Uani 0.75537(18) 0.24910(12) 0.25104(8) 1.000 0.0338(7) . .
N1 N Uani 0.8746(2) 0.51943(15) 0.26765(11) 1.000 0.0338(8) . .
N2 N Uani 0.6200(2) 0.51418(15) 0.20587(11) 1.000 0.0357(8) . .
C1 C Uani 0.9591(2) 0.4070(2) 0.37680(12) 1.000 0.0312(9) . .
C2 C Uani 1.0073(3) 0.36634(18) 0.43374(13) 1.000 0.0335(10) . .
C3 C Uani 1.1079(2) 0.3995(3) 0.47301(11) 1.000 0.0358(8) . .
C4 C Uani 1.1669(3) 0.4701(2) 0.46173(14) 1.000 0.0382(11) . .
C5 C Uani 1.1184(3) 0.50939(19) 0.40698(14) 1.000 0.0379(10) . .
C6 C Uani 1.0146(3) 0.48005(18) 0.36499(14) 1.000 0.0346(10) . .
C7 C Uani 0.9693(3) 0.53026(19) 0.31193(14) 1.000 0.0373(10) . .
C8 C Uani 0.9531(3) 0.2861(2) 0.44982(14) 1.000 0.0373(10) . .
C9 C Uani 1.0125(3) 0.2566(2) 0.51449(16) 1.000 0.0532(12) . .
C10 C Uani 0.8198(3) 0.2969(2) 0.44643(17) 1.000 0.0480(12) . .
C11 C Uani 0.9696(3) 0.2208(2) 0.40398(15) 1.000 0.0432(11) . .
C12 C Uani 1.2767(3) 0.5007(2) 0.50911(15) 1.000 0.0446(11) . .
C13 C Uani 1.3282(4) 0.5786(3) 0.4865(2) 1.000 0.0739(17) . .
C14 C Uani 1.2452(4) 0.5202(3) 0.56820(18) 1.000 0.0750(19) . .
C15 C Uani 1.3755(3) 0.4372(3) 0.5203(2) 1.000 0.0704(16) . .
C16 C Uani 0.8461(4) 0.5847(2) 0.22162(17) 1.000 0.0424(11) . .
C17 C Uani 0.7454(3) 0.6402(2) 0.23000(16) 1.000 0.0484(13) . .
C18 C Uani 0.6973(4) 0.6880(2) 0.17016(18) 1.000 0.0634(16) . .
C19 C Uani 0.7896(4) 0.6989(2) 0.2839(2) 1.000 0.0661(16) . .
C20 C Uani 0.6448(3) 0.58779(19) 0.24461(16) 1.000 0.0430(11) . .
C21 C Uani 0.5269(3) 0.5178(2) 0.16019(13) 1.000 0.0366(10) . .
C22 C Uani 0.5407(2) 0.38212(19) 0.10998(12) 1.000 0.0297(9) . .
C23 C Uani 0.4950(3) 0.33049(19) 0.05832(12) 1.000 0.0316(9) . .
C24 C Uani 0.3960(3) 0.3570(2) 0.01444(14) 1.000 0.0338(10) . .
C25 C Uani 0.3353(3) 0.4304(2) 0.01696(14) 1.000 0.0364(10) . .
C26 C Uani 0.3815(3) 0.47988(19) 0.06650(14) 1.000 0.0376(10) . .
C27 C Uani 0.4832(3) 0.45786(19) 0.11268(14) 1.000 0.0337(10) . .
C28 C Uani 0.5522(3) 0.24780(19) 0.05221(14) 1.000 0.0359(10) . .
C29 C Uani 0.4953(3) 0.2062(2) -0.00977(15) 1.000 0.0481(11) . .
C30 C Uani 0.6852(3) 0.2576(2) 0.0555(2) 1.000 0.0562(16) . .
C31 C Uani 0.5336(3) 0.1917(2) 0.10308(15) 1.000 0.0446(11) . .
C32 C Uani 0.2270(3) 0.4530(2) -0.03527(16) 1.000 0.0478(11) . .
C33 C Uani 0.1304(3) 0.3879(3) -0.04346(16) 1.000 0.0617(13) . .
C34 C Uani 0.2671(4) 0.4604(3) -0.09536(18) 1.000 0.0834(18) . .
C35 C Uani 0.1715(4) 0.5333(3) -0.0233(2) 1.000 0.0817(19) . .
C36 C Uani 0.9006(3) 0.4032(2) 0.13088(13) 1.000 0.0402(10) . .
C37 C Uani 1.0106(4) 0.4549(3) 0.1360(2) 1.000 0.0625(14) . .
C38 C Uani 1.0954(3) 0.4299(2) 0.19705(19) 1.000 0.0614(14) . .
C39 C Uani 1.0290(3) 0.3646(2) 0.22248(16) 1.000 0.0478(12) . .
C40 C Uani 0.5911(3) 0.4213(2) 0.35240(15) 1.000 0.0447(11) . .
C41 C Uani 0.4793(4) 0.4717(3) 0.3399(2) 1.000 0.0723(19) . .
C42 C Uani 0.3978(4) 0.4346(3) 0.2826(2) 1.000 0.0668(16) . .
C43 C Uani 0.4697(3) 0.3654(2) 0.26508(16) 1.000 0.0504(11) . .
C44 C Uani 0.6783(3) 0.19921(19) 0.27810(15) 1.000 0.0391(11) . .
C45 C Uani 0.7292(3) 0.11397(19) 0.28168(16) 1.000 0.0429(11) . .
C46 C Uani 0.7872(3) 0.11168(19) 0.22788(15) 1.000 0.0415(10) . .
C47 C Uani 0.8366(4) 0.1966(2) 0.22850(18) 1.000 0.0409(11) . .
C48 C Uani 0.1938(3) 0.14564(17) 0.19599(13) 1.000 0.0291(9) . .
C49 C Uani 0.0756(3) 0.14186(18) 0.16164(13) 1.000 0.0324(9) . .
C50 C Uani 0.0298(3) 0.1920(2) 0.11108(15) 1.000 0.0414(11) . .
C51 C Uani 0.1035(3) 0.2481(2) 0.09303(15) 1.000 0.0445(11) . .
C52 C Uani 0.2215(3) 0.2541(2) 0.12578(15) 1.000 0.0431(11) . .
C53 C Uani 0.2637(3) 0.20496(19) 0.17665(14) 1.000 0.0367(10) . .
C54 C Uani 0.1474(3) 0.03121(18) 0.27366(13) 1.000 0.0324(9) . .
C55 C Uani 0.1041(3) 0.03942(19) 0.32611(15) 1.000 0.0373(11) . .
C56 C Uani 0.0160(3) -0.0115(2) 0.33770(18) 1.000 0.0504(12) . .
C57 C Uani -0.0329(3) -0.0723(2) 0.29725(19) 1.000 0.0534(14) . .
C58 C Uani 0.0068(3) -0.08246(19) 0.24501(17) 1.000 0.0501(12) . .
C59 C Uani 0.0956(3) -0.03203(18) 0.23387(15) 1.000 0.0405(11) . .
C60 C Uani 0.3554(3) 0.02741(18) 0.24454(14) 1.000 0.0339(10) . .
C61 C Uani 0.4083(3) -0.0298(2) 0.28895(17) 1.000 0.0459(11) . .
C62 C Uani 0.4982(3) -0.0824(2) 0.28243(19) 1.000 0.0557(14) . .
C63 C Uani 0.5390(3) -0.0801(2) 0.22982(19) 1.000 0.0570(14) . .
C64 C Uani 0.4893(3) -0.0256(2) 0.18479(19) 1.000 0.0554(16) . .
C65 C Uani 0.3991(3) 0.0279(2) 0.19245(16) 1.000 0.0435(11) . .
C66 C Uani 0.3090(3) 0.15281(17) 0.31255(13) 1.000 0.0294(9) . .
C67 C Uani 0.4294(3) 0.15326(18) 0.34578(14) 1.000 0.0349(10) . .
C68 C Uani 0.4749(3) 0.2103(2) 0.39151(15) 1.000 0.0434(11) . .
C69 C Uani 0.4018(3) 0.2692(2) 0.40608(16) 1.000 0.0484(14) . .
C70 C Uani 0.2831(3) 0.2717(2) 0.37401(16) 1.000 0.0437(11) . .
C71 C Uani 0.2395(3) 0.21492(19) 0.32836(14) 1.000 0.0367(10) . .
B B Uani 0.2516(3) 0.0886(2) 0.25695(15) 1.000 0.0311(10) . .
O8A O Uiso 0.2733(9) 0.1016(6) 0.5794(4) 0.554(11) 0.093(3) . .
C80A C Uiso 0.1931(10) 0.0634(8) 0.5543(7) 0.554(11) 0.082(3) . .
C81A C Uiso 0.1911(18) 0.0386(11) 0.4975(8) 0.554(11) 0.152(7) . .
C82A C Uiso 0.3191(11) 0.0732(9) 0.4897(6) 0.554(11) 0.096(4) . .
C83A C Uiso 0.3371(9) 0.1350(6) 0.5364(5) 0.554(11) 0.071(3) . .
C81 C Uiso 0.2239(12) 0.0946(6) 0.5790(5) 0.446(11) 0.046(3) . .
O8 O Uiso 0.2736(10) 0.0178(6) 0.4925(4) 0.446(11) 0.099(4) . .
C80 C Uiso 0.1740(9) 0.0434(6) 0.5256(6) 0.446(11) 0.050(3) . .
C82 C Uiso 0.3191(14) 0.1423(11) 0.5735(8) 0.446(11) 0.105(5) . .
C83 C Uiso 0.3373(19) 0.1062(13) 0.5099(11) 0.446(11) 0.124(7) . .
O9A O Uiso 0.3253(6) 0.6732(4) 0.1705(4) 0.600(12) 0.097(2) . .
C84A C Uiso 0.3338(11) 0.7534(7) 0.1567(6) 0.600(12) 0.091(3) . .
C85A C Uiso 0.2216(11) 0.7906(7) 0.1564(7) 0.600(12) 0.112(4) . .
C86A C Uiso 0.1268(10) 0.7171(7) 0.1545(6) 0.600(12) 0.117(4) . .
C87A C Uiso 0.2177(10) 0.6431(6) 0.1682(6) 0.600(12) 0.093(3) . .
C85 C Uiso 0.145(4) 0.722(3) 0.101(2) 0.400(12) 0.28(2) . .
O9 O Uiso 0.3052(10) 0.6716(6) 0.1358(7) 0.400(12) 0.094(4) . .
C84 C Uiso 0.169(2) 0.6605(15) 0.1324(14) 0.400(12) 0.140(8) . .
C86 C Uiso 0.1722(16) 0.7736(11) 0.1204(9) 0.400(12) 0.098(5) . .
C87 C Uiso 0.2959(15) 0.7562(9) 0.1310(9) 0.400(12) 0.085(5) . .
O6 O Uani 0.2623(3) 0.05826(19) -0.04526(16) 1.000 0.0783(11) . .
C72 C Uani 0.3337(4) 0.0050(3) -0.0012(2) 1.000 0.0669(17) . .
C73 C Uani 0.2500(5) -0.0333(4) 0.0309(2) 1.000 0.096(2) . .
C74 C Uani 0.1613(6) 0.0336(6) 0.0305(3) 1.000 0.142(4) . .
C75 C Uani 0.1836(5) 0.0940(4) -0.0146(4) 1.000 0.120(3) . .
O7 O Uani 0.2179(5) 0.6821(2) 0.3308(2) 1.000 0.112(2) . .
C76 C Uani 0.1603(5) 0.7460(3) 0.3480(3) 1.000 0.097(3) . .
C77 C Uani 0.2408(6) 0.8082(4) 0.3750(3) 1.000 0.118(3) . .
C78 C Uani 0.3592(7) 0.7713(5) 0.3904(4) 1.000 0.132(4) . .
C79 C Uani 0.3426(7) 0.7050(6) 0.3418(4) 1.000 0.139(4) . .
H31 H Uiso 1.13950 0.37200 0.51070 1.000 0.0430 calc R
H51 H Uiso 1.15570 0.55740 0.39730 1.000 0.0450 calc R
H71 H Uiso 1.01480 0.57750 0.30900 1.000 0.0450 calc R
H91 H Uiso 1.09770 0.24740 0.51820 1.000 0.0640 calc R
H92 H Uiso 0.97510 0.20570 0.52250 1.000 0.0640 calc R
H93 H Uiso 1.00290 0.29790 0.54430 1.000 0.0640 calc R
H101 H Uiso 0.77700 0.31130 0.40440 1.000 0.0580 calc R
H102 H Uiso 0.80970 0.34040 0.47450 1.000 0.0580 calc R
H103 H Uiso 0.78760 0.24590 0.45820 1.000 0.0580 calc R
H111 H Uiso 0.92910 0.23800 0.36230 1.000 0.0520 calc R
H112 H Uiso 0.93520 0.16930 0.41330 1.000 0.0520 calc R
H113 H Uiso 1.05490 0.21340 0.40700 1.000 0.0520 calc R
H131 H Uiso 1.34910 0.56710 0.44780 1.000 0.0890 calc R
H132 H Uiso 1.39970 0.59610 0.51730 1.000 0.0890 calc R
H133 H Uiso 1.26820 0.62210 0.48000 1.000 0.0890 calc R
H141 H Uiso 1.17960 0.55970 0.56040 1.000 0.0900 calc R
H142 H Uiso 1.31500 0.54340 0.59730 1.000 0.0900 calc R
H143 H Uiso 1.22050 0.47030 0.58540 1.000 0.0900 calc R
H151 H Uiso 1.39960 0.42760 0.48210 1.000 0.0840 calc R
H152 H Uiso 1.34640 0.38630 0.53390 1.000 0.0840 calc R
H153 H Uiso 1.44430 0.45690 0.55190 1.000 0.0840 calc R
H161 H Uiso 0.82290 0.56000 0.18020 1.000 0.0510 calc R
H162 H Uiso 0.91860 0.61790 0.22410 1.000 0.0510 calc R
H181 H Uiso 0.76290 0.71790 0.15980 1.000 0.0760 calc R
H182 H Uiso 0.63610 0.72650 0.17560 1.000 0.0760 calc R
H183 H Uiso 0.66240 0.65000 0.13690 1.000 0.0760 calc R
H191 H Uiso 0.84780 0.73670 0.27420 1.000 0.0790 calc R
H192 H Uiso 0.82740 0.66780 0.32080 1.000 0.0790 calc R
H193 H Uiso 0.72180 0.72960 0.29100 1.000 0.0790 calc R
H201 H Uiso 0.66830 0.57140 0.28830 1.000 0.0520 calc R
H202 H Uiso 0.57120 0.62090 0.23810 1.000 0.0520 calc R
H211 H Uiso 0.48090 0.56620 0.15740 1.000 0.0440 calc R
H241 H Uiso 0.36670 0.32290 -0.02010 1.000 0.0410 calc R
H261 H Uiso 0.34360 0.53040 0.06970 1.000 0.0450 calc R
H291 H Uiso 0.50310 0.24180 -0.04340 1.000 0.0580 calc R
H292 H Uiso 0.41060 0.19580 -0.01290 1.000 0.0580 calc R
H293 H Uiso 0.53620 0.15450 -0.01230 1.000 0.0580 calc R
H301 H Uiso 0.69500 0.29440 0.02280 1.000 0.0670 calc R
H302 H Uiso 0.71960 0.20440 0.05030 1.000 0.0670 calc R
H303 H Uiso 0.72620 0.28050 0.09540 1.000 0.0670 calc R
H311 H Uiso 0.44790 0.18500 0.09930 1.000 0.0530 calc R
H312 H Uiso 0.57150 0.21560 0.14310 1.000 0.0530 calc R
H313 H Uiso 0.56940 0.13850 0.09950 1.000 0.0530 calc R
H331 H Uiso 0.06390 0.40220 -0.07830 1.000 0.0740 calc R
H332 H Uiso 0.10170 0.38440 -0.00620 1.000 0.0740 calc R
H333 H Uiso 0.16360 0.33520 -0.05120 1.000 0.0740 calc R
H341 H Uiso 0.19840 0.47490 -0.12900 1.000 0.1000 calc R
H342 H Uiso 0.30010 0.40830 -0.10440 1.000 0.1000 calc R
H343 H Uiso 0.32830 0.50280 -0.09080 1.000 0.1000 calc R
H351 H Uiso 0.10330 0.54590 -0.05770 1.000 0.0980 calc R
H352 H Uiso 0.23100 0.57680 -0.01880 1.000 0.0980 calc R
H353 H Uiso 0.14430 0.52900 0.01450 1.000 0.0980 calc R
H361 H Uiso 0.82750 0.43510 0.11300 1.000 0.0480 calc R
H362 H Uiso 0.90220 0.35520 0.10460 1.000 0.0480 calc R
H371 H Uiso 0.99070 0.51350 0.13610 1.000 0.0750 calc R
H372 H Uiso 1.04690 0.44390 0.10150 1.000 0.0750 calc R
H381 H Uiso 1.17110 0.40830 0.19050 1.000 0.0730 calc R
H382 H Uiso 1.11360 0.47690 0.22540 1.000 0.0730 calc R
H391 H Uiso 1.05430 0.30970 0.21270 1.000 0.0570 calc R
H392 H Uiso 1.04390 0.36980 0.26760 1.000 0.0570 calc R
H401 H Uiso 0.66230 0.45590 0.36810 1.000 0.0540 calc R
H402 H Uiso 0.58910 0.37860 0.38310 1.000 0.0540 calc R
H411 H Uiso 0.49700 0.52930 0.33270 1.000 0.0870 calc R
H412 H Uiso 0.44190 0.46900 0.37480 1.000 0.0870 calc R
H421 H Uiso 0.32340 0.41390 0.29130 1.000 0.0800 calc R
H422 H Uiso 0.37680 0.47540 0.24930 1.000 0.0800 calc R
H431 H Uiso 0.44700 0.31270 0.28030 1.000 0.0610 calc R
H432 H Uiso 0.45640 0.36210 0.22000 1.000 0.0610 calc R
H441 H Uiso 0.59530 0.20010 0.25220 1.000 0.0470 calc R
H442 H Uiso 0.67830 0.21940 0.31950 1.000 0.0470 calc R
H451 H Uiso 0.66550 0.07250 0.27690 1.000 0.0520 calc R
H452 H Uiso 0.78900 0.10490 0.32110 1.000 0.0520 calc R
H461 H Uiso 0.85150 0.07040 0.23440 1.000 0.0500 calc R
H462 H Uiso 0.72770 0.10010 0.18880 1.000 0.0500 calc R
H471 H Uiso 0.91810 0.19960 0.25590 1.000 0.0490 calc R
H472 H Uiso 0.83980 0.21320 0.18670 1.000 0.0490 calc R
H491 H Uiso 0.02370 0.10350 0.17310 1.000 0.0390 calc R
H501 H Uiso -0.05160 0.18750 0.08920 1.000 0.0500 calc R
H511 H Uiso 0.07330 0.28220 0.05850 1.000 0.0530 calc R
H521 H Uiso 0.27350 0.29160 0.11350 1.000 0.0520 calc R
H531 H Uiso 0.34400 0.21180 0.19960 1.000 0.0440 calc R
H551 H Uiso 0.13600 0.08120 0.35480 1.000 0.0450 calc R
H561 H Uiso -0.01040 -0.00420 0.37400 1.000 0.0600 calc R
H571 H Uiso -0.09330 -0.10670 0.30520 1.000 0.0640 calc R
H581 H Uiso -0.02640 -0.12400 0.21650 1.000 0.0600 calc R
H591 H Uiso 0.12230 -0.04070 0.19780 1.000 0.0490 calc R
H611 H Uiso 0.38140 -0.03290 0.32540 1.000 0.0550 calc R
H621 H Uiso 0.53170 -0.11990 0.31410 1.000 0.0670 calc R
H631 H Uiso 0.60050 -0.11590 0.22500 1.000 0.0680 calc R
H641 H Uiso 0.51580 -0.02380 0.14820 1.000 0.0670 calc R
H651 H Uiso 0.36680 0.06570 0.16080 1.000 0.0520 calc R
H671 H Uiso 0.48180 0.11320 0.33670 1.000 0.0420 calc R
H681 H Uiso 0.55690 0.20860 0.41280 1.000 0.0520 calc R
H691 H Uiso 0.43260 0.30750 0.43770 1.000 0.0580 calc R
H701 H Uiso 0.23150 0.31210 0.38330 1.000 0.0530 calc R
H711 H Uiso 0.15790 0.21840 0.30660 1.000 0.0440 calc R
H803 H Uiso 0.11980 0.09550 0.55230 0.554(11) 0.0980 calc R
H833 H Uiso 0.30250 0.18770 0.51940 0.554(11) 0.0850 calc R
H834 H Uiso 0.42300 0.14250 0.55630 0.554(11) 0.0850 calc R
H804 H Uiso 0.18920 0.01450 0.57950 0.554(11) 0.0980 calc R
H813 H Uiso 0.12320 0.06280 0.46680 0.554(11) 0.1830 calc R
H814 H Uiso 0.18690 -0.02150 0.49410 0.554(11) 0.1830 calc R
H823 H Uiso 0.38230 0.03110 0.49870 0.554(11) 0.1160 calc R
H824 H Uiso 0.31260 0.09640 0.44840 0.554(11) 0.1160 calc R
H801 H Uiso 0.10990 0.07340 0.49650 0.446(11) 0.0600 calc R
H802 H Uiso 0.13840 -0.00610 0.53880 0.446(11) 0.0600 calc R
H811 H Uiso 0.16000 0.13070 0.58600 0.446(11) 0.0550 calc R
H812 H Uiso 0.25010 0.05930 0.61550 0.446(11) 0.0550 calc R
H821 H Uiso 0.39030 0.13350 0.60800 0.446(11) 0.1260 calc R
H822 H Uiso 0.29850 0.20090 0.57030 0.446(11) 0.1260 calc R
H831 H Uiso 0.42380 0.10080 0.51300 0.446(11) 0.1490 calc R
H832 H Uiso 0.30390 0.14510 0.47650 0.446(11) 0.1490 calc R
H843 H Uiso 0.35090 0.75910 0.11600 0.600(12) 0.1090 calc R
H873 H Uiso 0.21670 0.61720 0.20770 0.600(12) 0.1120 calc R
H874 H Uiso 0.19570 0.60170 0.13530 0.600(12) 0.1120 calc R
H844 H Uiso 0.39910 0.77970 0.18770 0.600(12) 0.1090 calc R
H853 H Uiso 0.19500 0.82610 0.12000 0.600(12) 0.1340 calc R
H854 H Uiso 0.22890 0.82400 0.19370 0.600(12) 0.1340 calc R
H863 H Uiso 0.08250 0.72320 0.18650 0.600(12) 0.1400 calc R
H864 H Uiso 0.06970 0.71230 0.11370 0.600(12) 0.1400 calc R
H841 H Uiso 0.13440 0.61030 0.11070 0.400(12) 0.1690 calc R
H842 H Uiso 0.15000 0.66490 0.17270 0.400(12) 0.1690 calc R
H851 H Uiso 0.17870 0.71570 0.06510 0.400(12) 0.3390 calc R
H852 H Uiso 0.05710 0.72470 0.08560 0.400(12) 0.3390 calc R
H861 H Uiso 0.14730 0.78230 0.15890 0.400(12) 0.1180 calc R
H862 H Uiso 0.14730 0.82040 0.09240 0.400(12) 0.1180 calc R
H871 H Uiso 0.32710 0.77610 0.09660 0.400(12) 0.1010 calc R
H872 H Uiso 0.34140 0.78240 0.16940 0.400(12) 0.1010 calc R
H721 H Uiso 0.39680 0.03570 0.02800 1.000 0.0800 calc R
H722 H Uiso 0.37190 -0.03690 -0.02150 1.000 0.0800 calc R
H731 H Uiso 0.29150 -0.04900 0.07330 1.000 0.1150 calc R
H732 H Uiso 0.21100 -0.08190 0.00860 1.000 0.1150 calc R
H741 H Uiso 0.07860 0.01250 0.01760 1.000 0.1710 calc R
H742 H Uiso 0.17390 0.05840 0.07160 1.000 0.1710 calc R
H751 H Uiso 0.10770 0.10860 -0.04420 1.000 0.1440 calc R
H752 H Uiso 0.21920 0.14410 0.00680 1.000 0.1440 calc R
H761 H Uiso 0.11590 0.72740 0.37780 1.000 0.1170 calc R
H762 H Uiso 0.10180 0.76810 0.31180 1.000 0.1170 calc R
H771 H Uiso 0.22080 0.82940 0.41240 1.000 0.1410 calc R
H772 H Uiso 0.23750 0.85380 0.34590 1.000 0.1410 calc R
H781 H Uiso 0.37940 0.74820 0.43230 1.000 0.1590 calc R
H782 H Uiso 0.42160 0.81080 0.38660 1.000 0.1590 calc R
H791 H Uiso 0.36040 0.72600 0.30390 1.000 0.1670 calc R
H792 H Uiso 0.39530 0.65800 0.35690 1.000 0.1670 calc R

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Y 0.0301(1) 0.0226(1) 0.0277(1) 0.0000(2) 0.0027(1) 0.0001(2)
O1 0.0301(11) 0.0352(14) 0.0299(10) 0.0024(8) -0.0017(8) -0.0056(9)
O2 0.0305(11) 0.0317(10) 0.0291(11) -0.0041(8) -0.0012(9) 0.0048(9)
O3 0.0280(11) 0.0366(15) 0.0375(11) 0.0022(9) 0.0044(8) 0.0012(9)
O4 0.0280(10) 0.0392(13) 0.0369(10) -0.0025(10) 0.0049(8) -0.0013(10)
O5 0.0436(13) 0.0236(10) 0.0360(12) 0.0009(9) 0.0133(10) -0.0008(9)
N1 0.0400(15) 0.0242(12) 0.0346(14) 0.0000(11) 0.0043(12) -0.0054(11)
N2 0.0436(16) 0.0249(13) 0.0369(15) 0.0014(11) 0.0069(12) 0.0052(12)
C1 0.0265(14) 0.0346(19) 0.0305(13) -0.0078(14) 0.0034(11) -0.0015(15)
C2 0.0302(17) 0.0398(17) 0.0296(16) -0.0019(12) 0.0056(13) 0.0038(13)
C3 0.0334(15) 0.0442(16) 0.0270(13) -0.0068(18) 0.0022(11) 0.0076(19)
C4 0.0339(18) 0.0405(19) 0.0382(18) -0.0132(14) 0.0056(14) -0.0001(15)
C5 0.0372(18) 0.0312(17) 0.0439(19) -0.0098(14) 0.0077(15) -0.0034(14)
C6 0.0366(18) 0.0324(16) 0.0324(16) -0.0063(13) 0.0042(14) -0.0044(14)
C7 0.043(2) 0.0276(16) 0.0381(18) -0.0036(13) 0.0045(15) -0.0050(14)
C8 0.0333(18) 0.0431(18) 0.0335(17) 0.0033(14) 0.0048(14) 0.0016(15)
C9 0.053(2) 0.058(2) 0.043(2) 0.0108(17) 0.0017(17) -0.0008(18)
C10 0.039(2) 0.057(2) 0.047(2) 0.0126(17) 0.0090(16) 0.0030(17)
C11 0.045(2) 0.0360(18) 0.046(2) 0.0019(15) 0.0067(16) -0.0056(15)
C12 0.039(2) 0.050(2) 0.0404(19) -0.0194(15) 0.0019(15) 0.0022(16)
C13 0.063(3) 0.070(3) 0.074(3) -0.016(2) -0.010(2) -0.025(2)
C14 0.057(3) 0.107(4) 0.058(3) -0.045(3) 0.009(2) -0.011(3)
C15 0.042(2) 0.075(3) 0.082(3) -0.024(2) -0.007(2) 0.003(2)
C16 0.057(2) 0.0258(18) 0.039(2) 0.0067(14) 0.0020(17) -0.0118(16)
C17 0.069(3) 0.0246(17) 0.044(2) 0.0032(14) 0.0000(18) -0.0013(17)
C18 0.075(3) 0.038(2) 0.065(3) 0.0122(18) -0.005(2) 0.0009(19)
C19 0.091(3) 0.029(2) 0.067(3) -0.0108(18) -0.001(2) -0.005(2)
C20 0.054(2) 0.0297(18) 0.041(2) -0.0047(15) 0.0041(17) 0.0107(16)
C21 0.0401(18) 0.0336(16) 0.0341(17) 0.0053(13) 0.0058(14) 0.0093(15)
C22 0.0278(15) 0.032(2) 0.0289(13) 0.0055(13) 0.0066(11) 0.0018(14)
C23 0.0295(16) 0.0375(17) 0.0259(15) 0.0012(13) 0.0033(12) -0.0063(14)
C24 0.0331(18) 0.0399(17) 0.0267(16) 0.0013(13) 0.0043(14) -0.0089(15)
C25 0.0309(18) 0.0412(17) 0.0350(18) 0.0129(13) 0.0046(15) -0.0048(15)
C26 0.0330(18) 0.0338(17) 0.0443(19) 0.0143(14) 0.0066(15) 0.0034(14)
C27 0.0330(18) 0.0331(16) 0.0339(17) 0.0044(13) 0.0064(14) 0.0008(14)
C28 0.0313(17) 0.0397(18) 0.0338(17) -0.0109(13) 0.0026(13) -0.0037(14)
C29 0.050(2) 0.053(2) 0.0370(19) -0.0120(16) 0.0031(16) -0.0040(17)
C30 0.031(2) 0.062(3) 0.075(3) -0.030(2) 0.0123(19) -0.0028(18)
C31 0.050(2) 0.0370(18) 0.0413(19) -0.0017(14) 0.0011(16) 0.0085(16)
C32 0.0342(19) 0.057(2) 0.045(2) 0.0240(17) -0.0034(15) -0.0072(16)
C33 0.0376(18) 0.071(3) 0.065(2) 0.029(2) -0.0083(15) -0.011(2)
C34 0.050(3) 0.140(4) 0.050(2) 0.053(3) -0.0065(19) -0.017(3)
C35 0.054(3) 0.064(3) 0.103(4) 0.033(3) -0.025(2) 0.008(2)
C36 0.0411(17) 0.0409(18) 0.0396(15) 0.0075(18) 0.0121(12) 0.0024(18)
C37 0.054(2) 0.052(2) 0.086(3) 0.010(2) 0.026(2) -0.0099(19)
C38 0.038(2) 0.062(2) 0.084(3) -0.023(2) 0.015(2) -0.0137(18)
C39 0.034(2) 0.057(2) 0.047(2) -0.0079(15) 0.0001(15) 0.0097(16)
C40 0.042(2) 0.050(2) 0.0438(19) -0.0131(14) 0.0139(15) -0.0004(15)
C41 0.061(3) 0.059(3) 0.102(4) -0.012(2) 0.030(3) 0.016(2)
C42 0.038(2) 0.084(3) 0.080(3) 0.030(2) 0.018(2) 0.018(2)
C43 0.0328(19) 0.069(2) 0.0439(19) 0.0023(16) -0.0006(15) -0.0186(17)
C44 0.052(2) 0.0303(18) 0.0372(19) -0.0009(14) 0.0155(16) -0.0033(15)
C45 0.058(2) 0.0253(17) 0.045(2) 0.0033(14) 0.0122(17) -0.0056(16)
C46 0.059(2) 0.0284(17) 0.0333(17) -0.0006(14) 0.0047(16) 0.0081(16)
C47 0.054(2) 0.0325(19) 0.040(2) -0.0006(15) 0.0187(18) 0.0026(17)
C48 0.0303(17) 0.0283(15) 0.0294(15) -0.0045(12) 0.0089(13) 0.0019(12)
C49 0.0311(17) 0.0313(16) 0.0360(16) -0.0014(13) 0.0109(13) 0.0037(13)
C50 0.0355(19) 0.0453(19) 0.0413(19) 0.0006(15) 0.0057(15) 0.0043(15)
C51 0.056(2) 0.0393(18) 0.0400(19) 0.0095(14) 0.0157(17) 0.0111(17)
C52 0.052(2) 0.0384(18) 0.045(2) 0.0054(15) 0.0236(17) -0.0024(16)
C53 0.0348(18) 0.0369(18) 0.0397(18) -0.0002(14) 0.0120(14) -0.0034(14)
C54 0.0298(16) 0.0298(16) 0.0358(17) 0.0055(13) 0.0047(13) 0.0038(13)
C55 0.0361(19) 0.0353(18) 0.0414(19) 0.0029(14) 0.0114(15) -0.0011(14)
C56 0.045(2) 0.051(2) 0.061(2) 0.0097(18) 0.0243(18) 0.0046(17)
C57 0.043(2) 0.0402(19) 0.079(3) 0.0154(18) 0.0193(19) -0.0032(16)
C58 0.046(2) 0.036(2) 0.063(2) 0.0029(15) 0.0037(17) -0.0044(15)
C59 0.043(2) 0.0312(17) 0.0457(19) 0.0042(14) 0.0082(15) -0.0035(15)
C60 0.0303(17) 0.0289(16) 0.0428(18) -0.0046(14) 0.0098(14) -0.0031(13)
C61 0.047(2) 0.0380(19) 0.054(2) 0.0035(16) 0.0154(17) 0.0063(16)
C62 0.046(2) 0.039(2) 0.079(3) 0.0062(17) 0.0098(19) 0.0084(16)
C63 0.043(2) 0.044(2) 0.086(3) -0.0109(18) 0.020(2) 0.0093(16)
C64 0.046(2) 0.062(3) 0.065(3) -0.013(2) 0.0266(19) 0.0082(19)
C65 0.0377(19) 0.046(2) 0.047(2) -0.0052(16) 0.0108(16) 0.0021(16)
C66 0.0303(17) 0.0312(16) 0.0283(15) 0.0046(12) 0.0103(13) 0.0004(13)
C67 0.0340(18) 0.0322(16) 0.0380(17) -0.0007(13) 0.0080(14) 0.0010(14)
C68 0.038(2) 0.047(2) 0.0416(19) 0.0007(15) 0.0033(15) -0.0051(16)
C69 0.064(3) 0.045(2) 0.0374(19) -0.0092(15) 0.0152(17) -0.0141(18)
C70 0.048(2) 0.0380(19) 0.049(2) -0.0023(15) 0.0195(17) 0.0037(16)
C71 0.0337(18) 0.0376(17) 0.0390(18) -0.0001(14) 0.0098(14) 0.0040(14)
B 0.0290(17) 0.0306(17) 0.0343(18) 0.0006(14) 0.0090(14) 0.0000(15)
O6 0.083(2) 0.0637(19) 0.084(2) -0.0176(17) 0.0132(19) -0.0075(17)
C72 0.064(3) 0.062(3) 0.081(3) -0.017(2) 0.030(2) -0.003(2)
C73 0.124(5) 0.109(4) 0.061(3) -0.038(3) 0.033(3) -0.053(4)
C74 0.075(4) 0.241(10) 0.126(6) -0.093(6) 0.053(4) -0.023(5)
C75 0.064(4) 0.110(5) 0.178(7) -0.077(5) 0.017(4) 0.010(3)
O7 0.139(4) 0.072(2) 0.139(4) -0.001(2) 0.059(3) 0.003(2)
C76 0.082(4) 0.068(3) 0.145(6) 0.002(3) 0.034(4) 0.007(3)
C77 0.116(5) 0.090(4) 0.141(6) 0.011(4) 0.022(4) -0.007(4)
C78 0.109(6) 0.126(6) 0.152(7) 0.047(5) 0.015(5) -0.019(5)
C79 0.112(6) 0.180(8) 0.141(7) 0.025(6) 0.061(5) 0.062(6)

#==================================================================
# 10. MOLECULAR GEOMETRY
#===================================================================

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y O1 2.1884(18) . . yes
Y O2 2.187(2) . . yes
Y O3 2.366(2) . . yes
Y O4 2.3627(19) . . yes
Y O5 2.426(2) . . yes
Y N1 2.466(2) . . yes
Y N2 2.461(2) . . yes
O1 C1 1.318(3) . . yes
O2 C22 1.319(3) . . yes
O3 C36 1.449(4) . . yes
O3 C39 1.459(4) . . yes
O4 C40 1.448(4) . . yes
O4 C43 1.461(4) . . yes
O5 C44 1.453(4) . . yes
O5 C47 1.458(5) . . yes
O8 C80 1.579(16) . . yes
O8 C83 1.63(2) . . yes
O8A C83A 1.464(15) . . yes
O8A C80A 1.145(17) . . yes
O9 C84 1.57(3) . . yes
O9 C87 1.396(18) . . yes
O9A C87A 1.328(14) . . yes
O9A C84A 1.363(13) . . yes
O6 C72 1.422(6) . . yes
O6 C75 1.403(8) . . yes
N1 C16 1.470(4) . . yes
N1 C7 1.295(4) . . yes
N2 C20 1.476(4) . . yes
N2 C21 1.291(4) . . yes
O7 C76 1.351(7) . . yes
O7 C79 1.451(10) . . yes
C1 C2 1.429(4) . . no
C1 C6 1.417(4) . . no
C2 C8 1.541(5) . . no
C2 C3 1.384(4) . . no
C3 C4 1.401(5) . . no
C4 C5 1.380(4) . . no
C4 C12 1.525(5) . . no
C5 C6 1.414(5) . . no
C6 C7 1.438(4) . . no
C8 C11 1.534(5) . . no
C8 C10 1.535(5) . . no
C8 C9 1.525(5) . . no
C12 C15 1.521(6) . . no
C12 C13 1.551(6) . . no
C12 C14 1.501(5) . . no
C16 C17 1.528(5) . . no
C17 C19 1.534(5) . . no
C17 C20 1.548(5) . . no
C17 C18 1.538(5) . . no
C21 C27 1.449(4) . . no
C22 C23 1.430(4) . . no
C22 C27 1.419(4) . . no
C23 C28 1.532(5) . . no
C23 C24 1.382(5) . . no
C24 C25 1.404(5) . . no
C25 C32 1.534(5) . . no
C25 C26 1.376(4) . . no
C26 C27 1.408(5) . . no
C28 C31 1.527(5) . . no
C28 C29 1.545(5) . . no
C28 C30 1.530(5) . . no
C32 C34 1.542(5) . . no
C32 C35 1.520(6) . . no
C32 C33 1.524(6) . . no
C36 C37 1.510(6) . . no
C37 C38 1.531(6) . . no
C38 C39 1.513(5) . . no
C40 C41 1.502(6) . . no
C41 C42 1.522(6) . . no
C42 C43 1.518(6) . . no
C44 C45 1.513(5) . . no
C45 C46 1.527(5) . . no
C46 C47 1.506(5) . . no
C3 H31 0.9501 . . no
C5 H51 0.9502 . . no
C7 H71 0.9492 . . no
C9 H92 0.9787 . . no
C9 H91 0.9799 . . no
C9 H93 0.9803 . . no
C10 H102 0.9804 . . no
C10 H101 0.9809 . . no
C10 H103 0.9800 . . no
C11 H113 0.9797 . . no
C11 H112 0.9798 . . no
C11 H111 0.9798 . . no
C13 H133 0.9812 . . no
C13 H132 0.9798 . . no
C13 H131 0.9800 . . no
C14 H141 0.9802 . . no
C14 H143 0.9794 . . no
C14 H142 0.9804 . . no
C15 H152 0.9788 . . no
C15 H151 0.9819 . . no
C15 H153 0.9800 . . no
C16 H162 0.9902 . . no
C16 H161 0.9908 . . no
C18 H183 0.9808 . . no
C18 H182 0.9797 . . no
C18 H181 0.9802 . . no
C19 H192 0.9801 . . no
C19 H193 0.9789 . . no
C19 H191 0.9801 . . no
C20 H201 0.9904 . . no
C20 H202 0.9898 . . no
C21 H211 0.9499 . . no
C24 H241 0.9495 . . no
C26 H261 0.9496 . . no
C29 H292 0.9797 . . no
C29 H291 0.9790 . . no
C29 H293 0.9807 . . no
C30 H301 0.9813 . . no
C30 H302 0.9793 . . no
C30 H303 0.9799 . . no
C31 H313 0.9789 . . no
C31 H311 0.9799 . . no
C31 H312 0.9801 . . no
C33 H333 0.9802 . . no
C33 H332 0.9790 . . no
C33 H331 0.9797 . . no
C34 H343 0.9800 . . no
C34 H341 0.9799 . . no
C34 H342 0.9790 . . no
C35 H352 0.9796 . . no
C35 H353 0.9819 . . no
C35 H351 0.9792 . . no
C36 H362 0.9889 . . no
C36 H361 0.9904 . . no
C37 H371 0.9897 . . no
C37 H372 0.9886 . . no
C38 H382 0.9902 . . no
C38 H381 0.9898 . . no
C39 H392 0.9912 . . no
C39 H391 0.9898 . . no
C40 H402 0.9894 . . no
C40 H401 0.9901 . . no
C41 H412 0.9893 . . no
C41 H411 0.9899 . . no
C42 H422 0.9896 . . no
C42 H421 0.9899 . . no
C43 H432 0.9898 . . no
C43 H431 0.9904 . . no
C44 H442 0.9900 . . no
C44 H441 0.9906 . . no
C45 H451 0.9893 . . no
C45 H452 0.9904 . . no
C46 H461 0.9898 . . no
C46 H462 0.9903 . . no
C47 H472 0.9901 . . no
C47 H471 0.9900 . . no
C48 C49 1.393(5) . . no
C48 B 1.658(4) . . yes
C48 C53 1.404(5) . . no
C49 C50 1.398(4) . . no
C50 C51 1.384(5) . . no
C51 C52 1.383(5) . . no
C52 C53 1.386(5) . . no
C54 C55 1.401(5) . . no
C54 B 1.647(5) . . yes
C54 C59 1.404(4) . . no
C55 C56 1.393(5) . . no
C56 C57 1.374(5) . . no
C57 C58 1.377(5) . . no
C58 C59 1.391(5) . . no
C60 C65 1.390(5) . . no
C60 C61 1.397(5) . . no
C60 B 1.643(5) . . yes
C61 C62 1.388(5) . . no
C62 C63 1.382(6) . . no
C63 C64 1.367(5) . . no
C64 C65 1.408(5) . . no
C66 C71 1.399(5) . . no
C66 B 1.645(4) . . yes
C66 C67 1.406(5) . . no
C67 C68 1.394(4) . . no
C68 C69 1.378(5) . . no
C69 C70 1.383(5) . . no
C70 C71 1.386(5) . . no
C49 H491 0.9498 . . no
C50 H501 0.9498 . . no
C51 H511 0.9510 . . no
C52 H521 0.9495 . . no
C53 H531 0.9496 . . no
C55 H551 0.9513 . . no
C56 H561 0.9498 . . no
C57 H571 0.9501 . . no
C58 H581 0.9495 . . no
C59 H591 0.9500 . . no
C61 H611 0.9500 . . no
C62 H621 0.9485 . . no
C63 H631 0.9501 . . no
C64 H641 0.9495 . . no
C65 H651 0.9485 . . no
C67 H671 0.9511 . . no
C68 H681 0.9499 . . no
C69 H691 0.9501 . . no
C70 H701 0.9504 . . no
C71 H711 0.9499 . . no
C80 C81 1.463(16) . . no
C80A C81A 1.34(2) . . no
C81 C82 1.38(2) . . no
C81A C82A 1.64(2) . . no
C82 C83 1.61(3) . . no
C82A C83A 1.439(17) . . no
C80 H802 0.9903 . . no
C80 H801 0.9891 . . no
C80A H803 0.9900 . . no
C80A H804 0.9911 . . no
C81 H811 0.9908 . . no
C81 H812 0.9894 . . no
C81A H813 0.9902 . . no
C81A H814 0.9903 . . no
C82 H821 0.9909 . . no
C82 H822 0.9898 . . no
C82A H824 0.9907 . . no
C82A H823 0.9896 . . no
C83 H832 0.9887 . . no
C83 H831 0.9896 . . no
C83A H834 0.9900 . . no
C83A H833 0.9895 . . no
C84 C85 1.22(5) . . no
C84A C85A 1.433(18) . . no
C85 C86 0.97(5) . . no
C85A C86A 1.624(17) . . no
C86 C87 1.42(3) . . no
C86A C87A 1.586(16) . . no
C84 H842 0.9891 . . no
C84 H841 0.9903 . . no
C84A H843 0.9900 . . no
C84A H844 0.9899 . . no
C85 H851 0.9877 . . no
C85 H852 0.9896 . . no
C85A H853 0.9901 . . no
C85A H854 0.9893 . . no
C86 H861 0.9907 . . no
C86 H862 0.9902 . . no
C86A H863 0.9891 . . no
C86A H864 0.9912 . . no
C87 H871 0.9892 . . no
C87 H872 0.9909 . . no
C87A H873 0.9891 . . no
C87A H874 0.9908 . . no
C72 C73 1.486(7) . . no
C73 C74 1.502(11) . . no
C74 C75 1.488(11) . . no
C72 H721 0.9893 . . no
C72 H722 0.9898 . . no
C73 H732 0.9895 . . no
C73 H731 0.9895 . . no
C74 H741 0.9901 . . no
C74 H742 0.9883 . . no
C75 H752 0.9896 . . no
C75 H751 0.9895 . . no
C76 C77 1.413(9) . . no
C77 C78 1.458(11) . . no
C78 C79 1.522(13) . . no
C76 H761 0.9907 . . no
C76 H762 0.9887 . . no
C77 H771 0.9914 . . no
C77 H772 0.9898 . . no
C78 H781 0.9894 . . no
C78 H782 0.9902 . . no
C79 H791 0.9894 . . no
C79 H792 0.9895 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Y O2 157.72(7) . . . yes
O1 Y O3 95.25(7) . . . yes
O1 Y O4 83.47(7) . . . yes
O1 Y O5 79.02(7) . . . yes
O1 Y N1 73.13(8) . . . yes
O1 Y N2 126.81(8) . . . yes
O2 Y O3 83.24(7) . . . yes
O2 Y O4 93.46(7) . . . yes
O2 Y O5 78.73(7) . . . yes
O2 Y N1 127.11(8) . . . yes
O2 Y N2 73.11(8) . . . yes
O3 Y O4 168.12(8) . . . yes
O3 Y O5 83.86(7) . . . yes
O3 Y N1 74.80(7) . . . yes
O3 Y N2 113.49(7) . . . yes
O4 Y O5 84.30(7) . . . yes
O4 Y N1 115.81(8) . . . yes
O4 Y N2 76.12(8) . . . yes
O5 Y N1 142.80(8) . . . yes
O5 Y N2 144.32(8) . . . yes
N1 Y N2 72.86(8) . . . yes
Y O1 C1 145.21(18) . . . yes
Y O2 C22 145.79(18) . . . yes
Y O3 C36 126.48(18) . . . yes
Y O3 C39 125.75(18) . . . yes
C36 O3 C39 105.1(2) . . . yes
Y O4 C40 126.75(18) . . . yes
Y O4 C43 125.65(17) . . . yes
C40 O4 C43 104.6(2) . . . yes
Y O5 C44 125.51(17) . . . yes
Y O5 C47 125.22(19) . . . yes
C44 O5 C47 109.3(2) . . . yes
C80 O8 C83 89.4(10) . . . yes
C80A O8A C83A 111.1(11) . . . yes
C84 O9 C87 93.2(13) . . . yes
C84A O9A C87A 118.1(9) . . . yes
C72 O6 C75 104.4(4) . . . yes
Y N1 C16 115.3(2) . . . yes
C7 N1 C16 116.1(3) . . . yes
Y N1 C7 128.2(2) . . . yes
Y N2 C20 115.33(18) . . . yes
C20 N2 C21 115.7(3) . . . yes
Y N2 C21 128.7(2) . . . yes
C76 O7 C79 106.9(5) . . . yes
O1 C1 C2 122.4(3) . . . yes
O1 C1 C6 119.5(3) . . . yes
C2 C1 C6 118.1(3) . . . no
C3 C2 C8 120.8(3) . . . no
C1 C2 C3 117.7(3) . . . no
C1 C2 C8 121.4(3) . . . no
C2 C3 C4 125.4(3) . . . no
C3 C4 C5 116.2(3) . . . no
C5 C4 C12 123.5(3) . . . no
C3 C4 C12 120.3(3) . . . no
C4 C5 C6 121.7(3) . . . no
C5 C6 C7 115.6(3) . . . no
C1 C6 C5 120.8(3) . . . no
C1 C6 C7 123.6(3) . . . no
N1 C7 C6 128.5(3) . . . yes
C10 C8 C11 109.9(3) . . . no
C2 C8 C10 110.6(3) . . . no
C2 C8 C9 112.6(3) . . . no
C9 C8 C10 106.9(3) . . . no
C2 C8 C11 108.2(3) . . . no
C9 C8 C11 108.6(3) . . . no
C14 C12 C15 109.8(3) . . . no
C4 C12 C15 110.5(3) . . . no
C4 C12 C13 111.3(3) . . . no
C13 C12 C14 108.3(3) . . . no
C4 C12 C14 110.3(3) . . . no
C13 C12 C15 106.6(3) . . . no
N1 C16 C17 113.0(3) . . . yes
C18 C17 C19 110.4(3) . . . no
C16 C17 C18 108.4(3) . . . no
C16 C17 C19 111.1(3) . . . no
C18 C17 C20 110.1(3) . . . no
C16 C17 C20 109.4(3) . . . no
C19 C17 C20 107.5(3) . . . no
N2 C20 C17 112.0(3) . . . yes
N2 C21 C27 128.6(3) . . . yes
C23 C22 C27 118.3(3) . . . no
O2 C22 C27 119.4(3) . . . yes
O2 C22 C23 122.4(3) . . . yes
C24 C23 C28 120.9(3) . . . no
C22 C23 C24 117.8(3) . . . no
C22 C23 C28 121.3(3) . . . no
C23 C24 C25 125.1(3) . . . no
C26 C25 C32 123.8(3) . . . no
C24 C25 C32 119.8(3) . . . no
C24 C25 C26 116.4(3) . . . no
C25 C26 C27 122.0(3) . . . no
C22 C27 C26 120.5(3) . . . no
C21 C27 C22 123.2(3) . . . no
C21 C27 C26 116.3(3) . . . no
C23 C28 C30 110.8(3) . . . no
C23 C28 C29 112.2(3) . . . no
C23 C28 C31 108.8(3) . . . no
C29 C28 C31 107.6(3) . . . no
C30 C28 C31 110.9(3) . . . no
C29 C28 C30 106.6(3) . . . no
C25 C32 C35 112.0(3) . . . no
C25 C32 C34 108.9(3) . . . no
C33 C32 C35 107.5(3) . . . no
C33 C32 C34 108.8(3) . . . no
C34 C32 C35 108.7(3) . . . no
C25 C32 C33 110.9(3) . . . no
O3 C36 C37 105.9(3) . . . yes
C36 C37 C38 104.8(3) . . . no
C37 C38 C39 105.0(3) . . . no
O3 C39 C38 105.2(3) . . . yes
O4 C40 C41 105.8(3) . . . yes
C40 C41 C42 105.0(4) . . . no
C41 C42 C43 104.9(4) . . . no
O4 C43 C42 105.1(3) . . . yes
O5 C44 C45 105.8(3) . . . yes
C44 C45 C46 102.9(3) . . . no
C45 C46 C47 102.2(3) . . . no
O5 C47 C46 105.9(3) . . . yes
C2 C3 H31 117.20 . . . no
C4 C3 H31 117.39 . . . no
C6 C5 H51 119.19 . . . no
C4 C5 H51 119.14 . . . no
C6 C7 H71 115.71 . . . no
N1 C7 H71 115.80 . . . no
H92 C9 H93 109.46 . . . no
H91 C9 H93 109.45 . . . no
C8 C9 H92 109.48 . . . no
H91 C9 H92 109.54 . . . no
C8 C9 H93 109.47 . . . no
C8 C9 H91 109.42 . . . no
H101 C10 H102 109.51 . . . no
C8 C10 H103 109.47 . . . no
C8 C10 H101 109.45 . . . no
H102 C10 H103 109.46 . . . no
C8 C10 H102 109.47 . . . no
H101 C10 H103 109.47 . . . no
C8 C11 H111 109.47 . . . no
H112 C11 H113 109.54 . . . no
C8 C11 H112 109.47 . . . no
C8 C11 H113 109.50 . . . no
H111 C11 H112 109.40 . . . no
H111 C11 H113 109.46 . . . no
H131 C13 H132 109.48 . . . no
H131 C13 H133 109.34 . . . no
C12 C13 H132 109.58 . . . no
H132 C13 H133 109.38 . . . no
C12 C13 H133 109.51 . . . no
C12 C13 H131 109.54 . . . no
H142 C14 H143 109.50 . . . no
H141 C14 H143 109.57 . . . no
C12 C14 H142 109.47 . . . no
C12 C14 H143 109.43 . . . no
C12 C14 H141 109.39 . . . no
H141 C14 H142 109.47 . . . no
H152 C15 H153 109.58 . . . no
H151 C15 H152 109.46 . . . no
C12 C15 H152 109.52 . . . no
C12 C15 H153 109.48 . . . no
H151 C15 H153 109.39 . . . no
C12 C15 H151 109.39 . . . no
H161 C16 H162 107.68 . . . no
C17 C16 H162 109.03 . . . no
N1 C16 H161 109.00 . . . no
C17 C16 H161 109.04 . . . no
N1 C16 H162 108.97 . . . no
H181 C18 H182 109.50 . . . no
C17 C18 H182 109.47 . . . no
C17 C18 H183 109.49 . . . no
H181 C18 H183 109.36 . . . no
H182 C18 H183 109.54 . . . no
C17 C18 H181 109.46 . . . no
C17 C19 H193 109.37 . . . no
H191 C19 H193 109.51 . . . no
C17 C19 H191 109.42 . . . no
H192 C19 H193 109.56 . . . no
C17 C19 H192 109.45 . . . no
H191 C19 H192 109.52 . . . no
C17 C20 H202 109.14 . . . no
C17 C20 H201 109.22 . . . no
N2 C20 H202 109.28 . . . no
H201 C20 H202 107.92 . . . no
N2 C20 H201 109.21 . . . no
C27 C21 H211 115.73 . . . no
N2 C21 H211 115.64 . . . no
C23 C24 H241 117.48 . . . no
C25 C24 H241 117.42 . . . no
C27 C26 H261 118.97 . . . no
C25 C26 H261 119.02 . . . no
C28 C29 H293 109.46 . . . no
C28 C29 H291 109.52 . . . no
H292 C29 H293 109.48 . . . no
C28 C29 H292 109.47 . . . no
H291 C29 H292 109.48 . . . no
H291 C29 H293 109.41 . . . no
C28 C30 H302 109.53 . . . no
H301 C30 H303 109.38 . . . no
H302 C30 H303 109.55 . . . no
H301 C30 H302 109.42 . . . no
C28 C30 H301 109.45 . . . no
C28 C30 H303 109.50 . . . no
H311 C31 H312 109.51 . . . no
H311 C31 H313 109.42 . . . no
C28 C31 H311 109.45 . . . no
C28 C31 H313 109.52 . . . no
C28 C31 H312 109.51 . . . no
H312 C31 H313 109.42 . . . no
H332 C33 H333 109.47 . . . no
C32 C33 H331 109.46 . . . no
H331 C33 H333 109.46 . . . no
C32 C33 H333 109.43 . . . no
C32 C33 H332 109.50 . . . no
H331 C33 H332 109.50 . . . no
C32 C34 H343 109.44 . . . no
H341 C34 H343 109.43 . . . no
C32 C34 H342 109.44 . . . no
C32 C34 H341 109.49 . . . no
H341 C34 H342 109.54 . . . no
H342 C34 H343 109.48 . . . no
H352 C35 H353 109.44 . . . no
H351 C35 H352 109.47 . . . no
C32 C35 H352 109.50 . . . no
H351 C35 H353 109.36 . . . no
C32 C35 H353 109.47 . . . no
C32 C35 H351 109.58 . . . no
O3 C36 H362 110.55 . . . no
C37 C36 H361 110.54 . . . no
C37 C36 H362 110.59 . . . no
O3 C36 H361 110.53 . . . no
H361 C36 H362 108.71 . . . no
C38 C37 H371 110.83 . . . no
C36 C37 H372 110.71 . . . no
C36 C37 H371 110.78 . . . no
C38 C37 H372 110.75 . . . no
H371 C37 H372 108.94 . . . no
C39 C38 H381 110.79 . . . no
H381 C38 H382 108.84 . . . no
C37 C38 H381 110.69 . . . no
C37 C38 H382 110.78 . . . no
C39 C38 H382 110.74 . . . no
C38 C39 H392 110.69 . . . no
H391 C39 H392 108.78 . . . no
O3 C39 H391 110.70 . . . no
O3 C39 H392 110.65 . . . no
C38 C39 H391 110.77 . . . no
O4 C40 H402 110.60 . . . no
H401 C40 H402 108.70 . . . no
O4 C40 H401 110.61 . . . no
C41 C40 H401 110.54 . . . no
C41 C40 H402 110.58 . . . no
C40 C41 H411 110.71 . . . no
C42 C41 H412 110.78 . . . no
C40 C41 H412 110.77 . . . no
H411 C41 H412 108.84 . . . no
C42 C41 H411 110.69 . . . no
C43 C42 H421 110.80 . . . no
C41 C42 H422 110.72 . . . no
C43 C42 H422 110.85 . . . no
C41 C42 H421 110.72 . . . no
H421 C42 H422 108.82 . . . no
C42 C43 H432 110.72 . . . no
O4 C43 H432 110.80 . . . no
H431 C43 H432 108.73 . . . no
C42 C43 H431 110.72 . . . no
O4 C43 H431 110.78 . . . no
O5 C44 H441 110.54 . . . no
H441 C44 H442 108.69 . . . no
C45 C44 H442 110.60 . . . no
O5 C44 H442 110.60 . . . no
C45 C44 H441 110.60 . . . no
C46 C45 H451 111.15 . . . no
H451 C45 H452 109.12 . . . no
C44 C45 H451 111.21 . . . no
C44 C45 H452 111.21 . . . no
C46 C45 H452 111.16 . . . no
C47 C46 H461 111.32 . . . no
C47 C46 H462 111.32 . . . no
H461 C46 H462 109.21 . . . no
C45 C46 H461 111.29 . . . no
C45 C46 H462 111.39 . . . no
C46 C47 H471 110.59 . . . no
O5 C47 H472 110.49 . . . no
H471 C47 H472 108.78 . . . no
O5 C47 H471 110.48 . . . no
C46 C47 H472 110.55 . . . no
C53 C48 B 120.4(3) . . . yes
C49 C48 B 124.8(3) . . . yes
C49 C48 C53 114.9(3) . . . no
C48 C49 C50 123.0(3) . . . no
C49 C50 C51 119.8(3) . . . no
C50 C51 C52 119.3(3) . . . no
C51 C52 C53 119.7(3) . . . no
C48 C53 C52 123.4(3) . . . no
C59 C54 B 119.8(3) . . . yes
C55 C54 B 125.1(3) . . . yes
C55 C54 C59 115.1(3) . . . no
C54 C55 C56 122.3(3) . . . no
C55 C56 C57 120.7(3) . . . no
C56 C57 C58 119.0(3) . . . no
C57 C58 C59 120.2(3) . . . no
C54 C59 C58 122.8(3) . . . no
C65 C60 B 125.2(3) . . . yes
C61 C60 C65 115.0(3) . . . no
C61 C60 B 119.8(3) . . . yes
C60 C61 C62 123.2(3) . . . no
C61 C62 C63 120.0(3) . . . no
C62 C63 C64 118.9(3) . . . no
C63 C64 C65 120.3(4) . . . no
C60 C65 C64 122.6(3) . . . no
C71 C66 B 120.9(3) . . . yes
C67 C66 B 124.4(3) . . . yes
C67 C66 C71 114.6(3) . . . no
C66 C67 C68 122.5(3) . . . no
C67 C68 C69 120.5(3) . . . no
C68 C69 C70 119.0(3) . . . no
C69 C70 C71 119.8(3) . . . no
C66 C71 C70 123.7(3) . . . no
C50 C49 H491 118.45 . . . no
C48 C49 H491 118.55 . . . no
C51 C50 H501 120.20 . . . no
C49 C50 H501 120.04 . . . no
C52 C51 H511 120.34 . . . no
C50 C51 H511 120.37 . . . no
C53 C52 H521 120.08 . . . no
C51 C52 H521 120.25 . . . no
C52 C53 H531 118.32 . . . no
C48 C53 H531 118.31 . . . no
C56 C55 H551 118.87 . . . no
C54 C55 H551 118.85 . . . no
C57 C56 H561 119.66 . . . no
C55 C56 H561 119.64 . . . no
C56 C57 H571 120.45 . . . no
C58 C57 H571 120.55 . . . no
C59 C58 H581 119.83 . . . no
C57 C58 H581 120.01 . . . no
C54 C59 H591 118.60 . . . no
C58 C59 H591 118.62 . . . no
C60 C61 H611 118.40 . . . no
C62 C61 H611 118.37 . . . no
C61 C62 H621 119.99 . . . no
C63 C62 H621 119.99 . . . no
C62 C63 H631 120.54 . . . no
C64 C63 H631 120.52 . . . no
C63 C64 H641 119.83 . . . no
C65 C64 H641 119.88 . . . no
C60 C65 H651 118.72 . . . no
C64 C65 H651 118.72 . . . no
C68 C67 H671 118.75 . . . no
C66 C67 H671 118.79 . . . no
C69 C68 H681 119.69 . . . no
C67 C68 H681 119.81 . . . no
C70 C69 H691 120.56 . . . no
C68 C69 H691 120.43 . . . no
C71 C70 H701 120.10 . . . no
C69 C70 H701 120.14 . . . no
C70 C71 H711 118.14 . . . no
C66 C71 H711 118.21 . . . no
O8 C80 C81 111.0(10) . . . yes
O8A C80A C81A 117.2(14) . . . yes
C80 C81 C82 114.3(12) . . . no
C80A C81A C82A 101.5(14) . . . no
C81 C82 C83 99.0(14) . . . no
C81A C82A C83A 97.8(11) . . . no
O8 C83 C82 112.9(15) . . . yes
O8A C83A C82A 102.4(9) . . . yes
H801 C80 H802 107.99 . . . no
C81 C80 H802 109.45 . . . no
O8 C80 H801 109.53 . . . no
O8 C80 H802 109.35 . . . no
C81 C80 H801 109.52 . . . no
C81A C80A H804 108.00 . . . no
C81A C80A H803 108.06 . . . no
O8A C80A H804 108.00 . . . no
H803 C80A H804 107.20 . . . no
O8A C80A H803 108.02 . . . no
C82 C81 H812 108.78 . . . no
C82 C81 H811 108.57 . . . no
C80 C81 H811 108.60 . . . no
H811 C81 H812 107.66 . . . no
C80 C81 H812 108.78 . . . no
C82A C81A H814 111.47 . . . no
H813 C81A H814 109.34 . . . no
C82A C81A H813 111.48 . . . no
C80A C81A H813 111.47 . . . no
C80A C81A H814 111.48 . . . no
C83 C82 H821 112.02 . . . no
C81 C82 H822 112.02 . . . no
C81 C82 H821 111.78 . . . no
C83 C82 H822 112.06 . . . no
H821 C82 H822 109.66 . . . no
C83A C82A H823 112.29 . . . no
C81A C82A H823 112.18 . . . no
C83A C82A H824 112.23 . . . no
C81A C82A H824 112.17 . . . no
H823 C82A H824 109.81 . . . no
C82 C83 H831 109.02 . . . no
O8 C83 H831 108.97 . . . no
O8 C83 H832 109.01 . . . no
H831 C83 H832 107.85 . . . no
C82 C83 H832 108.99 . . . no
H833 C83A H834 109.21 . . . no
C82A C83A H833 111.34 . . . no
C82A C83A H834 111.30 . . . no
O8A C83A H833 111.20 . . . no
O8A C83A H834 111.26 . . . no
O9 C84 C85 91(3) . . . yes
O9A C84A C85A 107.2(10) . . . yes
C84 C85 C86 117(4) . . . no
C84A C85A C86A 106.8(9) . . . no
C85 C86 C87 96(3) . . . no
C85A C86A C87A 98.9(9) . . . no
O9 C87 C86 105.6(14) . . . yes
O9A C87A C86A 107.0(8) . . . yes
C85 C84 H841 113.37 . . . no
C85 C84 H842 113.56 . . . no
H841 C84 H842 111.01 . . . no
O9 C84 H841 113.41 . . . no
O9 C84 H842 113.51 . . . no
O9A C84A H844 110.29 . . . no
O9A C84A H843 110.21 . . . no
C85A C84A H844 110.31 . . . no
H843 C84A H844 108.51 . . . no
C85A C84A H843 110.30 . . . no
C84 C85 H851 107.93 . . . no
H851 C85 H852 107.46 . . . no
C84 C85 H852 107.66 . . . no
C86 C85 H851 108.10 . . . no
C86 C85 H852 107.91 . . . no
C86A C85A H854 110.33 . . . no
C86A C85A H853 110.40 . . . no
H853 C85A H854 108.64 . . . no
C84A C85A H853 110.33 . . . no
C84A C85A H854 110.40 . . . no
C85 C86 H861 112.84 . . . no
C87 C86 H862 112.52 . . . no
H861 C86 H862 110.11 . . . no
C85 C86 H862 112.45 . . . no
C87 C86 H861 112.61 . . . no
C85A C86A H864 111.83 . . . no
H863 C86A H864 109.72 . . . no
C87A C86A H863 112.06 . . . no
C85A C86A H863 112.07 . . . no
C87A C86A H864 111.99 . . . no
C86 C87 H872 110.57 . . . no
C86 C87 H871 110.65 . . . no
H871 C87 H872 108.80 . . . no
O9 C87 H872 110.55 . . . no
O9 C87 H871 110.70 . . . no
O9A C87A H874 110.28 . . . no
C86A C87A H874 110.31 . . . no
O9A C87A H873 110.35 . . . no
H873 C87A H874 108.61 . . . no
C86A C87A H873 110.33 . . . no
O6 C72 C73 105.4(4) . . . yes
C72 C73 C74 102.4(5) . . . no
C73 C74 C75 104.9(5) . . . no
O6 C75 C74 107.6(5) . . . yes
O6 C72 H721 110.67 . . . no
C73 C72 H722 110.60 . . . no
O6 C72 H722 110.71 . . . no
C73 C72 H721 110.75 . . . no
H721 C72 H722 108.72 . . . no
C74 C73 H732 111.30 . . . no
H731 C73 H732 109.19 . . . no
C74 C73 H731 111.19 . . . no
C72 C73 H732 111.35 . . . no
C72 C73 H731 111.27 . . . no
C73 C74 H742 110.87 . . . no
C75 C74 H741 110.70 . . . no
C73 C74 H741 110.75 . . . no
C75 C74 H742 110.79 . . . no
H741 C74 H742 108.87 . . . no
O6 C75 H752 110.22 . . . no
O6 C75 H751 110.22 . . . no
H751 C75 H752 108.49 . . . no
C74 C75 H751 110.18 . . . no
C74 C75 H752 110.11 . . . no
O7 C76 C77 111.5(5) . . . yes
C76 C77 C78 106.3(6) . . . no
C77 C78 C79 100.7(7) . . . no
O7 C79 C78 104.4(6) . . . yes
C77 C76 H761 109.22 . . . no
O7 C76 H761 109.40 . . . no
O7 C76 H762 109.47 . . . no
H761 C76 H762 107.95 . . . no
C77 C76 H762 109.29 . . . no
C76 C77 H771 110.51 . . . no
C76 C77 H772 110.51 . . . no
C78 C77 H772 110.47 . . . no
H771 C77 H772 108.60 . . . no
C78 C77 H771 110.48 . . . no
H781 C78 H782 109.34 . . . no
C79 C78 H782 111.68 . . . no
C79 C78 H781 111.66 . . . no
C77 C78 H781 111.65 . . . no
C77 C78 H782 111.66 . . . no
O7 C79 H792 110.91 . . . no
C78 C79 H791 110.83 . . . no
C78 C79 H792 110.82 . . . no
H791 C79 H792 108.95 . . . no
O7 C79 H791 110.90 . . . no
C48 B C54 110.3(3) . . . yes
C48 B C60 111.4(2) . . . yes
C48 B C66 105.7(2) . . . yes
C54 B C60 107.3(2) . . . yes
C54 B C66 111.8(2) . . . yes
C60 B C66 110.5(3) . . . yes

# End of Crystallographic Information File

# Attachment 'Compound6c.cif'

# CIF-file generated for LIUI 4149-123 Compound 6c
#===================================================================
data_Compound6c
_database_code_depnum_ccdc_archive 'CCDC 687871'
#===================================================================
#===================================================================
# 5. CHEMICAL DATA
#===================================================================

_chemical_name_systematic        
;

;
_chemical_name_common            ?
_chemical_formula_moiety         'C47 H76 La N2 O5, C24 H20 B, 4(C4 H8 O)'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_sum            'C87 H128 B La N2 O9'
_chemical_formula_weight         1495.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===================================================================
# 6. CRYSTAL DATA
#===================================================================

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 21'
_symmetry_Int_Tables_number      4

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

_cell_length_a                   11.4435(1)
_cell_length_b                   16.4029(2)
_cell_length_c                   22.5931(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.6527(4)
_cell_angle_gamma                90
_cell_volume                     4121.05(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(1)
_cell_measurement_reflns_used    7837
_cell_measurement_theta_min      1.83
_cell_measurement_theta_max      25.36

_exptl_crystal_description       fragment
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.71
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    none
_exptl_crystal_F_000             1596
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_T_max  0.924

_exptl_absorpt_process_details   
'(applied during the scaling procedure; Nonius, 2001b)'

_exptl_special_details           
;
Diffractometer operator E. Herdtweck
scanspeed 2 x 10 s per film
repetition 1
dx 50
897 films measured in 5 data sets
set 1: phi-scan with delta_phi = 1.0
set 2 to 5: omega-scans with delta_omega = 1.0
;

_publ_section_exptl_prep         
;
The crystal was fixed in a capillary with perfluorinated ether and
transferred to the diffractometer.
;

_publ_section_exptl_refinement   
;
Straight forward after integration with the program NPROCESS,
source: Nonius (2001b).
;

#===================================================================
# 7. EXPERIMENTAL DATA
#===================================================================

_diffrn_ambient_temperature      123(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'NONIUS FR 591 rotating anode'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Nonius \k-CCD diffractometer'
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 18 # 9 for binned mode

_diffrn_standards_decay_%        0
# number of measured reflections (redundant set)
_diffrn_reflns_number            59759
_diffrn_reflns_av_R_equivalents  0.059
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         25.36
_reflns_number_total             15054
_reflns_number_gt                13651

# number of observed reflections (> n sig(I))
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Kappa-CCD Control Software (Nonius, 2001a)'
_computing_cell_refinement       'DENZO (Nonius, 2001b)'
_computing_data_reduction        'DENZO (Nonius, 2001b)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1998)'
_computing_molecular_graphics    'PLATON (Spek, 2007)'
_computing_publication_material  'PLATON (Spek, 2007)'

#===================================================================
# 8. REFINEMENT DATA
#===================================================================

_refine_special_details          
;
Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^
or flagged by the user for potential systematic errors. Weighted R-factors
wR and all goodnesses of fit S are based on F^2^, conventional R-factors R
are based on F, with F set to zero for negative F^2^. The observed criterion
of F^2^ > 2sigma(F^2^) is used only for calculating R_factor_obs etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     
'w=1/[\s^2^(Fo^2^)+(Fo^2^)+(0.0272P)^2^+1.2380P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    geom
_refine_ls_extinction_method     none
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.031(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         15054
_refine_ls_number_parameters     907
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0640
_refine_ls_wR_factor_gt          0.0611
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.36
_diffrn_measured_fraction_theta_full 0.998

_refine_diff_density_max         0.586
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.045

#===================================================================
# 9. ATOMIC COORDINATES AND THERMAL PARAMETERS
#===================================================================

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
La La Uani 0.74704(1) 0.38993(1) 0.24345(1) 1.000 0.0231(1) . .
O1 O Uani 0.87095(14) 0.38221(16) 0.33945(7) 1.000 0.0291(5) . .
O2 O Uani 0.62421(16) 0.35670(11) 0.15070(8) 1.000 0.0276(6) . .
O3 O Uani 0.91340(15) 0.37440(14) 0.18817(7) 1.000 0.0309(7) . .
O4 O Uani 0.57816(14) 0.38445(19) 0.29760(7) 1.000 0.0324(6) . .
O5 O Uani 0.75552(16) 0.23536(11) 0.25363(7) 1.000 0.0283(6) . .
N1 N Uani 0.8791(2) 0.52053(13) 0.26900(9) 1.000 0.0264(7) . .
N2 N Uani 0.6128(2) 0.51303(14) 0.19828(9) 1.000 0.0279(7) . .
C1 C Uani 0.9659(2) 0.41035(15) 0.37835(11) 1.000 0.0252(9) . .
C2 C Uani 1.0137(2) 0.37170(15) 0.43523(11) 1.000 0.0255(9) . .
C3 C Uani 1.1144(2) 0.40486(19) 0.47331(11) 1.000 0.0272(9) . .
C4 C Uani 1.1741(2) 0.47507(16) 0.45984(11) 1.000 0.0275(9) . .
C5 C Uani 1.1260(2) 0.51250(17) 0.40506(12) 1.000 0.0273(8) . .
C6 C Uani 1.0223(2) 0.48263(16) 0.36443(11) 1.000 0.0266(8) . .
C7 C Uani 0.9762(2) 0.53144(16) 0.31082(12) 1.000 0.0277(9) . .
C8 C Uani 0.9564(2) 0.29294(17) 0.45249(12) 1.000 0.0280(9) . .
C9 C Uani 1.0178(3) 0.26408(19) 0.51648(13) 1.000 0.0398(10) . .
C10 C Uani 0.8233(2) 0.30594(19) 0.45106(13) 1.000 0.0367(10) . .
C11 C Uani 0.9689(3) 0.22515(18) 0.40737(13) 1.000 0.0350(10) . .
C12 C Uani 1.2843(2) 0.50692(18) 0.50608(12) 1.000 0.0301(9) . .
C13 C Uani 1.3347(3) 0.5845(2) 0.48305(14) 1.000 0.0467(11) . .
C14 C Uani 1.2503(3) 0.5275(2) 0.56527(14) 1.000 0.0491(11) . .
C15 C Uani 1.3841(3) 0.4432(2) 0.51816(15) 1.000 0.0453(11) . .
C16 C Uani 0.8506(3) 0.5826(2) 0.22076(15) 1.000 0.0321(10) . .
C17 C Uani 0.7439(3) 0.63667(19) 0.22509(13) 1.000 0.0374(10) . .
C18 C Uani 0.7038(3) 0.68293(19) 0.16461(14) 1.000 0.0487(11) . .
C19 C Uani 0.7800(4) 0.6973(2) 0.27779(18) 1.000 0.0525(14) . .
C20 C Uani 0.6378(3) 0.58611(17) 0.23661(13) 1.000 0.0351(10) . .
C21 C Uani 0.5192(2) 0.51508(18) 0.15338(12) 1.000 0.0303(9) . .
C22 C Uani 0.5327(2) 0.3771(2) 0.10617(10) 1.000 0.0240(9) . .
C23 C Uani 0.4890(2) 0.32440(17) 0.05534(11) 1.000 0.0239(8) . .
C24 C Uani 0.3900(3) 0.34945(19) 0.01155(13) 1.000 0.0269(9) . .
C25 C Uani 0.3300(3) 0.42385(19) 0.01302(13) 1.000 0.0291(9) . .
C26 C Uani 0.3749(3) 0.47446(17) 0.06116(12) 1.000 0.0288(9) . .
C27 C Uani 0.4758(2) 0.45342(17) 0.10747(11) 1.000 0.0257(8) . .
C28 C Uani 0.5493(2) 0.24223(17) 0.05033(11) 1.000 0.0273(9) . .
C29 C Uani 0.4949(3) 0.19837(19) -0.00979(12) 1.000 0.0354(10) . .
C30 C Uani 0.6827(3) 0.2547(2) 0.05257(15) 1.000 0.0408(11) . .
C31 C Uani 0.5350(3) 0.18616(17) 0.10224(12) 1.000 0.0338(9) . .
C32 C Uani 0.2233(3) 0.44499(19) -0.03955(13) 1.000 0.0374(10) . .
C33 C Uani 0.1242(2) 0.3815(3) -0.04582(12) 1.000 0.0428(9) . .
C34 C Uani 0.2664(3) 0.4475(3) -0.09934(14) 1.000 0.0612(14) . .
C35 C Uani 0.1705(3) 0.5278(2) -0.03112(17) 1.000 0.0583(14) . .
C36 C Uani 0.9079(2) 0.3981(2) 0.12571(11) 1.000 0.0350(9) . .
C37 C Uani 1.0156(3) 0.4517(2) 0.12836(16) 1.000 0.0521(12) . .
C38 C Uani 1.1011(3) 0.4322(2) 0.18893(17) 1.000 0.0516(14) . .
C39 C Uani 1.0404(3) 0.36497(18) 0.21674(13) 1.000 0.0398(10) . .
C40 C Uani 0.5768(3) 0.42172(19) 0.35527(13) 1.000 0.0401(10) . .
C41 C Uani 0.4682(4) 0.4744(2) 0.34385(19) 1.000 0.0685(17) . .
C42 C Uani 0.3862(3) 0.4411(3) 0.28639(18) 1.000 0.0660(16) . .
C43 C Uani 0.4529(3) 0.3693(2) 0.26855(13) 1.000 0.0480(13) . .
C44 C Uani 0.6785(3) 0.18582(18) 0.28143(13) 1.000 0.0304(10) . .
C45 C Uani 0.7314(3) 0.10064(19) 0.28436(15) 1.000 0.0350(11) . .
C46 C Uani 0.7861(3) 0.09853(18) 0.22953(13) 1.000 0.0331(10) . .
C47 C Uani 0.8360(3) 0.1832(2) 0.22953(18) 1.000 0.0338(11) . .
C48 C Uani 0.1958(2) 0.14126(15) 0.19813(11) 1.000 0.0226(8) . .
C49 C Uani 0.0778(2) 0.13814(16) 0.16330(11) 1.000 0.0237(8) . .
C50 C Uani 0.0357(3) 0.18675(17) 0.11247(12) 1.000 0.0307(9) . .
C51 C Uani 0.1114(3) 0.24219(17) 0.09442(12) 1.000 0.0338(10) . .
C52 C Uani 0.2287(3) 0.24830(17) 0.12781(13) 1.000 0.0327(10) . .
C53 C Uani 0.2687(2) 0.19995(17) 0.17871(12) 1.000 0.0274(9) . .
C54 C Uani 0.1456(2) 0.02778(16) 0.27547(11) 1.000 0.0248(8) . .
C55 C Uani 0.1014(3) 0.03454(17) 0.32782(13) 1.000 0.0285(9) . .
C56 C Uani 0.0139(3) -0.01702(18) 0.34008(13) 1.000 0.0355(10) . .
C57 C Uani -0.0338(3) -0.07807(18) 0.29965(14) 1.000 0.0376(10) . .
C58 C Uani 0.0067(3) -0.08695(16) 0.24746(13) 1.000 0.0369(10) . .
C59 C Uani 0.0946(3) -0.03549(16) 0.23610(12) 1.000 0.0292(9) . .
C60 C Uani 0.3563(2) 0.02421(16) 0.24706(12) 1.000 0.0264(9) . .
C61 C Uani 0.4100(3) -0.03194(17) 0.29225(13) 1.000 0.0333(10) . .
C62 C Uani 0.5006(3) -0.08495(17) 0.28520(15) 1.000 0.0411(11) . .
C63 C Uani 0.5395(3) -0.08521(18) 0.23197(15) 1.000 0.0433(11) . .
C64 C Uani 0.4879(3) -0.03293(19) 0.18619(15) 1.000 0.0417(11) . .
C65 C Uani 0.3984(3) 0.02175(18) 0.19440(13) 1.000 0.0325(9) . .
C66 C Uani 0.3060(2) 0.14962(16) 0.31380(11) 1.000 0.0234(8) . .
C67 C Uani 0.4256(2) 0.15171(17) 0.34702(12) 1.000 0.0278(9) . .
C68 C Uani 0.4686(3) 0.20909(18) 0.39242(13) 1.000 0.0354(10) . .
C69 C Uani 0.3928(3) 0.26689(18) 0.40653(13) 1.000 0.0381(10) . .
C70 C Uani 0.2742(3) 0.26902(18) 0.37402(13) 1.000 0.0352(10) . .
C71 C Uani 0.2335(3) 0.21199(17) 0.32876(12) 1.000 0.0301(9) . .
B B Uani 0.2509(3) 0.08586(19) 0.25877(13) 1.000 0.0241(9) . .
O8A O Uiso 0.2937(5) 0.1071(3) 0.5862(2) 0.715(10) 0.0698(16) . .
C80A C Uiso 0.1867(6) 0.0678(4) 0.5635(3) 0.715(10) 0.0538(17) . .
C81A C Uiso 0.1788(6) 0.0488(4) 0.4990(3) 0.715(10) 0.0628(19) . .
C82A C Uiso 0.3078(6) 0.0770(5) 0.4912(3) 0.715(10) 0.0635(18) . .
C83A C Uiso 0.3414(6) 0.1399(5) 0.5387(3) 0.715(10) 0.0581(19) . .
C81 C Uiso 0.2183(14) 0.0972(9) 0.5813(6) 0.285(10) 0.043(3) . .
O8 O Uiso 0.2742(11) 0.0290(8) 0.4938(5) 0.285(10) 0.078(4) . .
C80 C Uiso 0.1762(14) 0.0475(10) 0.5297(9) 0.285(10) 0.060(4) . .
C82 C Uiso 0.2985(15) 0.1400(13) 0.5838(7) 0.285(10) 0.059(5) . .
C83 C Uiso 0.3407(18) 0.1099(13) 0.5279(9) 0.285(10) 0.076(6) . .
O9A O Uiso 0.3296(5) 0.6743(4) 0.1672(3) 0.580(8) 0.0834(19) . .
C84A C Uiso 0.3390(9) 0.7544(6) 0.1547(5) 0.580(8) 0.071(3) . .
C85A C Uiso 0.2237(7) 0.7897(5) 0.1606(4) 0.580(8) 0.067(2) . .
C86A C Uiso 0.1414(11) 0.7229(7) 0.1637(6) 0.580(8) 0.098(3) . .
C87A C Uiso 0.2223(7) 0.6424(5) 0.1684(4) 0.580(8) 0.073(3) . .
C85 C Uiso 0.123(2) 0.6954(14) 0.1428(11) 0.420(8) 0.154(9) . .
O9 O Uiso 0.3089(7) 0.6734(4) 0.1293(4) 0.420(8) 0.073(2) . .
C84 C Uiso 0.1865(14) 0.6621(10) 0.1169(8) 0.420(8) 0.126(6) . .
C86 C Uiso 0.1742(12) 0.7713(8) 0.1235(7) 0.420(8) 0.090(4) . .
C87 C Uiso 0.3016(12) 0.7567(8) 0.1354(6) 0.420(8) 0.069(4) . .
O6 O Uani 0.2610(3) 0.05082(16) -0.04303(12) 1.000 0.0602(10) . .
C72 C Uani 0.3342(3) -0.0033(2) -0.00013(18) 1.000 0.0555(14) . .
C73 C Uani 0.2517(4) -0.0405(3) 0.03394(16) 1.000 0.0665(16) . .
C74 C Uani 0.1644(4) 0.0269(4) 0.0350(2) 1.000 0.094(2) . .
C75 C Uani 0.1833(4) 0.0876(3) -0.0110(2) 1.000 0.0806(19) . .
O7 O Uani 0.2304(3) 0.68316(17) 0.33126(13) 1.000 0.0759(13) . .
C76 C Uani 0.1594(4) 0.7430(2) 0.3486(2) 1.000 0.0645(16) . .
C77 C Uani 0.2370(4) 0.8126(3) 0.37420(19) 1.000 0.0693(17) . .
C78 C Uani 0.3605(4) 0.7768(3) 0.3897(2) 1.000 0.0721(17) . .
C79 C Uani 0.3519(4) 0.7140(3) 0.3410(2) 1.000 0.0770(17) . .
H31 H Uiso 1.14570 0.37860 0.51120 1.000 0.0330 calc R
H51 H Uiso 1.16390 0.55990 0.39430 1.000 0.0330 calc R
H71 H Uiso 1.02340 0.57740 0.30570 1.000 0.0330 calc R
H91 H Uiso 1.10300 0.25360 0.51870 1.000 0.0480 calc R
H92 H Uiso 0.97930 0.21390 0.52570 1.000 0.0480 calc R
H93 H Uiso 1.01050 0.30630 0.54610 1.000 0.0480 calc R
H101 H Uiso 0.78040 0.32270 0.41010 1.000 0.0440 calc R
H102 H Uiso 0.81550 0.34850 0.48030 1.000 0.0440 calc R
H103 H Uiso 0.78880 0.25500 0.46190 1.000 0.0440 calc R
H111 H Uiso 0.92830 0.24180 0.36600 1.000 0.0420 calc R
H112 H Uiso 0.93210 0.17490 0.41800 1.000 0.0420 calc R
H113 H Uiso 1.05430 0.21550 0.40940 1.000 0.0420 calc R
H131 H Uiso 1.35200 0.57380 0.44330 1.000 0.0560 calc R
H132 H Uiso 1.40890 0.60080 0.51210 1.000 0.0560 calc R
H133 H Uiso 1.27540 0.62850 0.47900 1.000 0.0560 calc R
H141 H Uiso 1.18560 0.56810 0.55750 1.000 0.0590 calc R
H142 H Uiso 1.32050 0.54970 0.59430 1.000 0.0590 calc R
H143 H Uiso 1.22280 0.47810 0.58220 1.000 0.0590 calc R
H151 H Uiso 1.40890 0.43180 0.48030 1.000 0.0550 calc R
H152 H Uiso 1.35450 0.39290 0.53300 1.000 0.0550 calc R
H153 H Uiso 1.45300 0.46380 0.54890 1.000 0.0550 calc R
H161 H Uiso 0.83240 0.55500 0.18060 1.000 0.0390 calc R
H162 H Uiso 0.92220 0.61740 0.22310 1.000 0.0390 calc R
H181 H Uiso 0.77220 0.71330 0.15660 1.000 0.0580 calc R
H182 H Uiso 0.63920 0.72100 0.16710 1.000 0.0580 calc R
H183 H Uiso 0.67460 0.64400 0.13150 1.000 0.0580 calc R
H191 H Uiso 0.84410 0.73290 0.27060 1.000 0.0630 calc R
H192 H Uiso 0.80890 0.66740 0.31600 1.000 0.0630 calc R
H193 H Uiso 0.71010 0.73040 0.28050 1.000 0.0630 calc R
H201 H Uiso 0.65590 0.56950 0.27990 1.000 0.0420 calc R
H202 H Uiso 0.56490 0.62070 0.22880 1.000 0.0420 calc R
H211 H Uiso 0.47250 0.56350 0.14990 1.000 0.0360 calc R
H241 H Uiso 0.36030 0.31400 -0.02190 1.000 0.0320 calc R
H261 H Uiso 0.33660 0.52540 0.06340 1.000 0.0350 calc R
H291 H Uiso 0.50350 0.23270 -0.04400 1.000 0.0420 calc R
H292 H Uiso 0.40940 0.18780 -0.01270 1.000 0.0420 calc R
H293 H Uiso 0.53690 0.14660 -0.01110 1.000 0.0420 calc R
H301 H Uiso 0.69100 0.28860 0.01810 1.000 0.0490 calc R
H302 H Uiso 0.72080 0.20160 0.05030 1.000 0.0490 calc R
H303 H Uiso 0.72170 0.28170 0.09080 1.000 0.0490 calc R
H311 H Uiso 0.44940 0.17550 0.09880 1.000 0.0410 calc R
H312 H Uiso 0.56960 0.21250 0.14140 1.000 0.0410 calc R
H313 H Uiso 0.57680 0.13460 0.09980 1.000 0.0410 calc R
H331 H Uiso 0.05960 0.39410 -0.08160 1.000 0.0520 calc R
H332 H Uiso 0.09200 0.38220 -0.00930 1.000 0.0520 calc R
H333 H Uiso 0.15700 0.32740 -0.05060 1.000 0.0520 calc R
H341 H Uiso 0.19890 0.46190 -0.13320 1.000 0.0730 calc R
H342 H Uiso 0.29750 0.39380 -0.10690 1.000 0.0730 calc R
H343 H Uiso 0.33030 0.48830 -0.09580 1.000 0.0730 calc R
H351 H Uiso 0.10250 0.53910 -0.06560 1.000 0.0700 calc R
H352 H Uiso 0.23220 0.56990 -0.02900 1.000 0.0700 calc R
H353 H Uiso 0.14270 0.52810 0.00670 1.000 0.0700 calc R
H361 H Uiso 0.83260 0.42830 0.10840 1.000 0.0420 calc R
H362 H Uiso 0.91100 0.34940 0.10020 1.000 0.0420 calc R
H371 H Uiso 0.99240 0.50990 0.12630 1.000 0.0620 calc R
H372 H Uiso 1.05330 0.43930 0.09420 1.000 0.0620 calc R
H381 H Uiso 1.11430 0.48090 0.21560 1.000 0.0620 calc R
H382 H Uiso 1.17970 0.41360 0.18280 1.000 0.0620 calc R
H391 H Uiso 1.06970 0.31070 0.20770 1.000 0.0480 calc R
H392 H Uiso 1.05540 0.37160 0.26150 1.000 0.0480 calc R
H401 H Uiso 0.65030 0.45470 0.37020 1.000 0.0480 calc R
H402 H Uiso 0.57250 0.37950 0.38600 1.000 0.0480 calc R
H411 H Uiso 0.48970 0.53180 0.33810 1.000 0.0820 calc R
H412 H Uiso 0.42880 0.47150 0.37840 1.000 0.0820 calc R
H421 H Uiso 0.30840 0.42370 0.29420 1.000 0.0790 calc R
H422 H Uiso 0.37080 0.48290 0.25380 1.000 0.0790 calc R
H431 H Uiso 0.42520 0.31770 0.28330 1.000 0.0570 calc R
H432 H Uiso 0.44090 0.36630 0.22380 1.000 0.0570 calc R
H441 H Uiso 0.59480 0.18630 0.25650 1.000 0.0360 calc R
H442 H Uiso 0.67880 0.20600 0.32280 1.000 0.0360 calc R
H451 H Uiso 0.79350 0.09230 0.32260 1.000 0.0420 calc R
H452 H Uiso 0.66830 0.05860 0.28120 1.000 0.0420 calc R
H461 H Uiso 0.85040 0.05700 0.23440 1.000 0.0400 calc R
H462 H Uiso 0.72440 0.08740 0.19160 1.000 0.0400 calc R
H471 H Uiso 0.91870 0.18590 0.25560 1.000 0.0410 calc R
H472 H Uiso 0.83790 0.20000 0.18770 1.000 0.0410 calc R
H491 H Uiso 0.02360 0.10090 0.17490 1.000 0.0280 calc R
H501 H Uiso -0.04540 0.18190 0.09000 1.000 0.0370 calc R
H511 H Uiso 0.08320 0.27550 0.05960 1.000 0.0400 calc R
H521 H Uiso 0.28210 0.28580 0.11580 1.000 0.0390 calc R
H531 H Uiso 0.34920 0.20660 0.20170 1.000 0.0330 calc R
H551 H Uiso 0.13260 0.07630 0.35630 1.000 0.0340 calc R
H561 H Uiso -0.01320 -0.01020 0.37640 1.000 0.0430 calc R
H571 H Uiso -0.09380 -0.11350 0.30780 1.000 0.0450 calc R
H581 H Uiso -0.02570 -0.12860 0.21910 1.000 0.0440 calc R
H591 H Uiso 0.12180 -0.04340 0.19990 1.000 0.0350 calc R
H611 H Uiso 0.38340 -0.03380 0.32900 1.000 0.0400 calc R
H621 H Uiso 0.53590 -0.12120 0.31730 1.000 0.0490 calc R
H631 H Uiso 0.60140 -0.12130 0.22710 1.000 0.0520 calc R
H641 H Uiso 0.51240 -0.03350 0.14890 1.000 0.0500 calc R
H651 H Uiso 0.36530 0.05860 0.16240 1.000 0.0390 calc R
H671 H Uiso 0.47990 0.11230 0.33830 1.000 0.0330 calc R
H681 H Uiso 0.55080 0.20820 0.41370 1.000 0.0420 calc R
H691 H Uiso 0.42160 0.30500 0.43830 1.000 0.0460 calc R
H701 H Uiso 0.22110 0.30940 0.38270 1.000 0.0420 calc R
H711 H Uiso 0.15210 0.21510 0.30650 1.000 0.0360 calc R
H803 H Uiso 0.11870 0.10310 0.56730 0.715(10) 0.0650 calc .
H833 H Uiso 0.42980 0.14640 0.55170 0.715(10) 0.0700 calc .
H834 H Uiso 0.30440 0.19320 0.52460 0.715(10) 0.0700 calc .
H804 H Uiso 0.18310 0.01700 0.58670 0.715(10) 0.0650 calc .
H813 H Uiso 0.11340 0.07990 0.47190 0.715(10) 0.0750 calc .
H814 H Uiso 0.16580 -0.01020 0.49080 0.715(10) 0.0750 calc .
H823 H Uiso 0.36570 0.03120 0.49830 0.715(10) 0.0760 calc .
H824 H Uiso 0.30270 0.10000 0.45010 0.715(10) 0.0760 calc .
H801 H Uiso 0.10720 0.07490 0.50210 0.285(10) 0.0720 calc .
H802 H Uiso 0.14680 -0.00460 0.54290 0.285(10) 0.0720 calc .
H811 H Uiso 0.14980 0.13120 0.58640 0.285(10) 0.0510 calc .
H812 H Uiso 0.23900 0.06070 0.61720 0.285(10) 0.0510 calc .
H821 H Uiso 0.36110 0.13240 0.62190 0.285(10) 0.0710 calc .
H822 H Uiso 0.27350 0.19790 0.57970 0.285(10) 0.0710 calc .
H831 H Uiso 0.42800 0.09860 0.54070 0.285(10) 0.0910 calc .
H832 H Uiso 0.32960 0.15490 0.49780 0.285(10) 0.0910 calc .
H843 H Uiso 0.35020 0.76210 0.11290 0.580(8) 0.0850 calc .
H873 H Uiso 0.22550 0.61250 0.20680 0.580(8) 0.0880 calc .
H874 H Uiso 0.19250 0.60540 0.13350 0.580(8) 0.0880 calc .
H844 H Uiso 0.40740 0.77970 0.18400 0.580(8) 0.0850 calc .
H853 H Uiso 0.23630 0.82330 0.19800 0.580(8) 0.0810 calc .
H854 H Uiso 0.18980 0.82490 0.12510 0.580(8) 0.0810 calc .
H863 H Uiso 0.07470 0.72150 0.12670 0.580(8) 0.1180 calc .
H864 H Uiso 0.10730 0.72850 0.19990 0.580(8) 0.1180 calc .
H841 H Uiso 0.15560 0.67490 0.07320 0.420(8) 0.1510 calc .
H842 H Uiso 0.17360 0.60290 0.12140 0.420(8) 0.1510 calc .
H851 H Uiso 0.14340 0.68620 0.18740 0.420(8) 0.1850 calc .
H852 H Uiso 0.03640 0.68760 0.12480 0.420(8) 0.1850 calc .
H861 H Uiso 0.14050 0.78200 0.07970 0.420(8) 0.1080 calc .
H862 H Uiso 0.15680 0.81860 0.14730 0.420(8) 0.1080 calc .
H871 H Uiso 0.33770 0.78550 0.10560 0.420(8) 0.0830 calc .
H872 H Uiso 0.34260 0.77440 0.17700 0.420(8) 0.0830 calc .
H721 H Uiso 0.39950 0.02690 0.02780 1.000 0.0670 calc R
H722 H Uiso 0.37040 -0.04580 -0.02140 1.000 0.0670 calc R
H731 H Uiso 0.29500 -0.05620 0.07570 1.000 0.0800 calc R
H732 H Uiso 0.21080 -0.08910 0.01260 1.000 0.0800 calc R
H741 H Uiso 0.08080 0.00610 0.02430 1.000 0.1130 calc R
H742 H Uiso 0.17980 0.05210 0.07600 1.000 0.1130 calc R
H751 H Uiso 0.10570 0.10170 -0.03920 1.000 0.0970 calc R
H752 H Uiso 0.21980 0.13810 0.00930 1.000 0.0970 calc R
H761 H Uiso 0.11910 0.72100 0.37940 1.000 0.0780 calc R
H762 H Uiso 0.09670 0.76100 0.31280 1.000 0.0780 calc R
H771 H Uiso 0.21500 0.83440 0.41100 1.000 0.0830 calc R
H772 H Uiso 0.23100 0.85700 0.34390 1.000 0.0830 calc R
H781 H Uiso 0.37900 0.75170 0.43070 1.000 0.0870 calc R
H782 H Uiso 0.42230 0.81830 0.38780 1.000 0.0870 calc R
H791 H Uiso 0.36590 0.73870 0.30330 1.000 0.0920 calc R
H792 H Uiso 0.41130 0.66990 0.35450 1.000 0.0920 calc R

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
La 0.0268(1) 0.0173(1) 0.0228(1) 0.0002(1) 0.0011(1) 0.0000(1)
O1 0.0301(9) 0.0267(11) 0.0262(7) 0.0050(11) -0.0019(6) -0.0050(11)
O2 0.0288(10) 0.0242(10) 0.0249(9) -0.0032(7) -0.0035(8) 0.0072(8)
O3 0.0264(9) 0.0337(17) 0.0308(9) 0.0007(9) 0.0034(7) 0.0012(9)
O4 0.0292(9) 0.0370(12) 0.0304(8) -0.0049(14) 0.0056(6) -0.0021(13)
O5 0.0365(11) 0.0173(9) 0.0335(10) 0.0005(8) 0.0130(8) 0.0009(9)
N1 0.0376(14) 0.0162(12) 0.0234(11) 0.0026(9) 0.0032(10) -0.0023(10)
N2 0.0351(14) 0.0193(12) 0.0274(12) -0.0008(9) 0.0036(10) 0.0015(10)
C1 0.0238(14) 0.024(2) 0.0256(12) -0.0054(10) 0.0015(10) -0.0008(11)
C2 0.0253(13) 0.027(2) 0.0249(12) 0.0007(10) 0.0074(10) 0.0034(11)
C3 0.0303(14) 0.027(2) 0.0221(11) -0.0006(11) 0.0021(10) 0.0058(13)
C4 0.0278(16) 0.0288(16) 0.0252(14) -0.0062(11) 0.0049(12) 0.0001(12)
C5 0.0271(15) 0.0240(15) 0.0300(14) -0.0060(11) 0.0050(11) -0.0056(12)
C6 0.0271(15) 0.0262(15) 0.0241(13) -0.0016(11) 0.0011(11) -0.0026(12)
C7 0.0344(16) 0.0199(15) 0.0282(14) -0.0021(11) 0.0065(12) -0.0052(12)
C8 0.0252(15) 0.0306(17) 0.0266(14) 0.0064(11) 0.0030(11) -0.0021(12)
C9 0.0428(19) 0.0364(18) 0.0361(16) 0.0122(14) 0.0010(14) -0.0046(15)
C10 0.0312(17) 0.0384(18) 0.0405(17) 0.0108(14) 0.0082(13) 0.0004(14)
C11 0.0361(18) 0.0293(17) 0.0376(16) 0.0053(13) 0.0046(13) -0.0038(13)
C12 0.0279(15) 0.0316(17) 0.0282(14) -0.0093(12) 0.0013(12) 0.0005(13)
C13 0.043(2) 0.046(2) 0.0455(19) -0.0101(15) -0.0010(15) -0.0142(16)
C14 0.043(2) 0.067(2) 0.0360(17) -0.0233(16) 0.0068(15) -0.0046(18)
C15 0.0305(18) 0.048(2) 0.0516(19) -0.0077(16) -0.0020(14) 0.0033(16)
C16 0.048(2) 0.0218(18) 0.0215(16) 0.0077(13) -0.0018(15) -0.0072(15)
C17 0.059(2) 0.0176(16) 0.0292(15) 0.0023(13) -0.0021(14) 0.0011(16)
C18 0.067(2) 0.0279(17) 0.0413(18) 0.0059(14) -0.0067(16) 0.0005(16)
C19 0.079(3) 0.0222(19) 0.045(2) -0.0074(16) -0.008(2) 0.0003(19)
C20 0.0457(19) 0.0254(17) 0.0289(16) -0.0035(12) -0.0019(14) 0.0052(14)
C21 0.0329(16) 0.0260(15) 0.0309(15) 0.0037(12) 0.0053(13) 0.0074(13)
C22 0.0205(12) 0.027(2) 0.0230(11) 0.0045(13) 0.0023(9) -0.0028(14)
C23 0.0225(14) 0.0261(15) 0.0234(13) -0.0010(11) 0.0059(11) -0.0029(12)
C24 0.0267(17) 0.0286(16) 0.0244(14) -0.0006(12) 0.0039(13) -0.0082(14)
C25 0.0248(16) 0.0329(16) 0.0279(15) 0.0086(11) 0.0028(13) -0.0076(14)
C26 0.0294(16) 0.0250(16) 0.0315(15) 0.0066(12) 0.0061(12) 0.0016(12)
C27 0.0235(15) 0.0248(15) 0.0269(14) 0.0043(11) 0.0019(11) 0.0044(13)
C28 0.0262(15) 0.0271(16) 0.0260(14) -0.0040(11) 0.0008(11) -0.0021(12)
C29 0.0400(18) 0.0339(17) 0.0300(15) -0.0073(12) 0.0036(13) -0.0034(14)
C30 0.0288(18) 0.044(2) 0.049(2) -0.0194(16) 0.0081(15) 0.0020(15)
C31 0.0391(17) 0.0258(16) 0.0314(15) -0.0011(12) -0.0020(13) 0.0040(13)
C32 0.0269(16) 0.0396(19) 0.0412(17) 0.0188(14) -0.0012(13) -0.0038(14)
C33 0.0297(14) 0.046(2) 0.0461(14) 0.017(2) -0.0045(11) -0.0090(19)
C34 0.041(2) 0.096(3) 0.0409(19) 0.035(2) -0.0015(15) -0.008(2)
C35 0.043(2) 0.041(2) 0.075(3) 0.0194(18) -0.0181(18) 0.0035(17)
C36 0.0342(14) 0.0358(19) 0.0352(12) 0.0025(18) 0.0089(10) 0.0005(18)
C37 0.057(2) 0.041(2) 0.063(2) 0.0064(17) 0.0235(18) -0.0092(17)
C38 0.0335(19) 0.048(2) 0.075(3) -0.0215(18) 0.0163(18) -0.0101(16)
C39 0.0327(17) 0.045(2) 0.0379(16) -0.0092(12) 0.0005(13) 0.0080(13)
C40 0.0406(18) 0.044(2) 0.0350(16) -0.0098(12) 0.0075(13) 0.0003(14)
C41 0.072(3) 0.060(3) 0.078(3) 0.000(2) 0.027(2) 0.025(2)
C42 0.035(2) 0.089(3) 0.075(3) 0.033(2) 0.0153(19) 0.017(2)
C43 0.0352(17) 0.070(3) 0.0354(15) 0.0022(15) 0.0014(12) -0.0205(16)
C44 0.0339(17) 0.0245(16) 0.0344(17) -0.0022(12) 0.0115(13) -0.0024(13)
C45 0.047(2) 0.0210(17) 0.0369(18) 0.0021(13) 0.0095(15) -0.0042(15)
C46 0.0482(19) 0.0202(16) 0.0283(16) -0.0015(13) 0.0036(14) 0.0051(14)
C47 0.039(2) 0.0276(19) 0.041(2) 0.0009(15) 0.0218(16) 0.0059(16)
C48 0.0265(15) 0.0191(14) 0.0248(14) -0.0022(10) 0.0110(11) 0.0005(11)
C49 0.0243(15) 0.0215(14) 0.0264(13) -0.0036(11) 0.0081(11) 0.0004(11)
C50 0.0306(16) 0.0296(16) 0.0300(15) 0.0003(12) 0.0031(12) 0.0051(13)
C51 0.047(2) 0.0269(16) 0.0290(15) 0.0055(12) 0.0121(13) 0.0069(14)
C52 0.0392(18) 0.0257(16) 0.0391(16) 0.0035(12) 0.0210(14) 0.0003(13)
C53 0.0228(15) 0.0284(16) 0.0326(15) -0.0013(12) 0.0099(12) -0.0015(12)
C54 0.0215(14) 0.0219(15) 0.0295(14) 0.0063(11) 0.0029(11) 0.0039(11)
C55 0.0285(17) 0.0234(16) 0.0325(16) -0.0003(12) 0.0050(13) 0.0011(13)
C56 0.0320(17) 0.0369(18) 0.0408(17) 0.0105(13) 0.0151(13) 0.0040(14)
C57 0.0276(16) 0.0287(16) 0.0549(19) 0.0109(13) 0.0067(14) -0.0041(12)
C58 0.0347(17) 0.028(2) 0.0442(16) 0.0003(11) 0.0015(13) -0.0022(12)
C59 0.0326(17) 0.0213(16) 0.0319(15) 0.0001(11) 0.0040(12) -0.0013(12)
C60 0.0245(15) 0.0212(15) 0.0328(15) -0.0050(11) 0.0055(11) -0.0010(12)
C61 0.0327(17) 0.0274(17) 0.0403(17) 0.0045(12) 0.0096(13) 0.0022(13)
C62 0.0330(17) 0.0252(18) 0.063(2) 0.0067(13) 0.0073(15) 0.0059(12)
C63 0.0314(17) 0.032(2) 0.068(2) -0.0090(14) 0.0149(15) 0.0058(13)
C64 0.0361(19) 0.042(2) 0.051(2) -0.0075(15) 0.0185(15) 0.0036(15)
C65 0.0305(16) 0.0345(17) 0.0323(16) -0.0063(13) 0.0069(13) 0.0031(14)
C66 0.0237(15) 0.0273(15) 0.0218(13) 0.0025(11) 0.0106(11) -0.0004(12)
C67 0.0257(15) 0.0258(15) 0.0313(15) 0.0012(11) 0.0053(12) 0.0006(12)
C68 0.0352(17) 0.0354(18) 0.0319(15) -0.0003(13) 0.0006(13) -0.0062(14)
C69 0.052(2) 0.0324(18) 0.0315(15) -0.0076(13) 0.0130(14) -0.0130(15)
C70 0.046(2) 0.0261(16) 0.0395(16) -0.0052(13) 0.0220(14) -0.0002(14)
C71 0.0280(16) 0.0292(16) 0.0345(15) -0.0025(12) 0.0103(12) -0.0016(13)
B 0.0243(15) 0.0248(16) 0.0244(15) -0.0004(12) 0.0080(12) 0.0011(14)
O6 0.074(2) 0.0477(16) 0.0630(17) -0.0108(13) 0.0242(15) -0.0109(14)
C72 0.051(2) 0.042(2) 0.078(3) -0.0167(19) 0.024(2) -0.0034(18)
C73 0.084(3) 0.074(3) 0.045(2) -0.0220(19) 0.022(2) -0.026(2)
C74 0.056(3) 0.152(5) 0.081(3) -0.053(3) 0.028(2) -0.002(3)
C75 0.055(3) 0.071(3) 0.113(4) -0.036(3) 0.014(3) -0.001(2)
O7 0.104(3) 0.0446(17) 0.083(2) 0.0001(14) 0.0300(18) -0.0046(17)
C76 0.064(3) 0.040(2) 0.090(3) 0.003(2) 0.019(2) 0.005(2)
C77 0.076(3) 0.055(3) 0.074(3) 0.008(2) 0.012(2) 0.003(2)
C78 0.074(3) 0.065(3) 0.073(3) 0.024(2) 0.009(2) -0.006(2)
C79 0.074(3) 0.075(3) 0.087(3) 0.016(3) 0.029(3) 0.017(3)

#==================================================================
# 10. MOLECULAR GEOMETRY
#===================================================================

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La O1 2.2976(16) . . yes
La O2 2.2964(18) . . yes
La O3 2.5242(17) . . yes
La O4 2.5211(16) . . yes
La O5 2.5456(18) . . yes
La N1 2.607(2) . . yes
La N2 2.596(2) . . yes
O1 C1 1.310(3) . . yes
O2 C22 1.313(3) . . yes
O3 C36 1.451(3) . . yes
O3 C39 1.453(4) . . yes
O4 C40 1.443(4) . . yes
O4 C43 1.450(4) . . yes
O5 C44 1.447(4) . . yes
O5 C47 1.454(4) . . yes
O8 C80 1.56(2) . . yes
O8 C83 1.63(2) . . yes
O8A C83A 1.420(9) . . yes
O8A C80A 1.372(9) . . yes
O9 C84 1.375(19) . . yes
O9 C87 1.378(15) . . yes
O9A C87A 1.341(10) . . yes
O9A C84A 1.354(12) . . yes
O6 C72 1.430(5) . . yes
O6 C75 1.408(6) . . yes
N1 C16 1.471(4) . . yes
N1 C7 1.290(3) . . yes
N2 C20 1.467(4) . . yes
N2 C21 1.290(3) . . yes
O7 C76 1.388(5) . . yes
O7 C79 1.447(6) . . yes
C1 C2 1.422(3) . . no
C1 C6 1.420(4) . . no
C2 C8 1.540(4) . . no
C2 C3 1.377(3) . . no
C3 C4 1.409(4) . . no
C4 C5 1.375(4) . . no
C4 C12 1.527(4) . . no
C5 C6 1.406(4) . . no
C6 C7 1.444(4) . . no
C8 C11 1.538(4) . . no
C8 C10 1.531(3) . . no
C8 C9 1.526(4) . . no
C12 C15 1.525(4) . . no
C12 C13 1.538(4) . . no
C12 C14 1.516(4) . . no
C16 C17 1.531(5) . . no
C17 C19 1.531(5) . . no
C17 C20 1.542(5) . . no
C17 C18 1.535(4) . . no
C21 C27 1.450(4) . . no
C22 C23 1.430(4) . . no
C22 C27 1.415(4) . . no
C23 C28 1.531(4) . . no
C23 C24 1.379(4) . . no
C24 C25 1.405(5) . . no
C25 C32 1.529(4) . . no
C25 C26 1.368(4) . . no
C26 C27 1.406(4) . . no
C28 C31 1.529(4) . . no
C28 C29 1.533(4) . . no
C28 C30 1.529(4) . . no
C32 C34 1.544(4) . . no
C32 C35 1.517(5) . . no
C32 C33 1.522(5) . . no
C36 C37 1.504(4) . . no
C37 C38 1.517(5) . . no
C38 C39 1.516(5) . . no
C40 C41 1.485(5) . . no
C41 C42 1.513(6) . . no
C42 C43 1.509(6) . . no
C44 C45 1.518(4) . . no
C45 C46 1.515(5) . . no
C46 C47 1.502(5) . . no
C3 H31 0.9500 . . no
C5 H51 0.9500 . . no
C7 H71 0.9500 . . no
C9 H92 0.9800 . . no
C9 H91 0.9800 . . no
C9 H93 0.9800 . . no
C10 H102 0.9800 . . no
C10 H101 0.9800 . . no
C10 H103 0.9800 . . no
C11 H113 0.9800 . . no
C11 H112 0.9800 . . no
C11 H111 0.9800 . . no
C13 H133 0.9800 . . no
C13 H132 0.9800 . . no
C13 H131 0.9800 . . no
C14 H141 0.9800 . . no
C14 H143 0.9800 . . no
C14 H142 0.9800 . . no
C15 H152 0.9800 . . no
C15 H151 0.9800 . . no
C15 H153 0.9800 . . no
C16 H162 0.9900 . . no
C16 H161 0.9900 . . no
C18 H183 0.9800 . . no
C18 H182 0.9800 . . no
C18 H181 0.9800 . . no
C19 H192 0.9800 . . no
C19 H193 0.9800 . . no
C19 H191 0.9800 . . no
C20 H201 0.9900 . . no
C20 H202 0.9900 . . no
C21 H211 0.9500 . . no
C24 H241 0.9500 . . no
C26 H261 0.9500 . . no
C29 H292 0.9800 . . no
C29 H291 0.9800 . . no
C29 H293 0.9800 . . no
C30 H301 0.9800 . . no
C30 H302 0.9800 . . no
C30 H303 0.9800 . . no
C31 H313 0.9800 . . no
C31 H311 0.9800 . . no
C31 H312 0.9800 . . no
C33 H333 0.9800 . . no
C33 H332 0.9800 . . no
C33 H331 0.9800 . . no
C34 H343 0.9800 . . no
C34 H341 0.9800 . . no
C34 H342 0.9800 . . no
C35 H352 0.9800 . . no
C35 H353 0.9800 . . no
C35 H351 0.9800 . . no
C36 H362 0.9900 . . no
C36 H361 0.9900 . . no
C37 H371 0.9900 . . no
C37 H372 0.9900 . . no
C38 H382 0.9900 . . no
C38 H381 0.9900 . . no
C39 H392 0.9900 . . no
C39 H391 0.9900 . . no
C40 H402 0.9900 . . no
C40 H401 0.9900 . . no
C41 H412 0.9900 . . no
C41 H411 0.9900 . . no
C42 H422 0.9900 . . no
C42 H421 0.9900 . . no
C43 H432 0.9900 . . no
C43 H431 0.9900 . . no
C44 H442 0.9900 . . no
C44 H441 0.9900 . . no
C45 H451 0.9900 . . no
C45 H452 0.9900 . . no
C46 H461 0.9900 . . no
C46 H462 0.9900 . . no
C47 H472 0.9900 . . no
C47 H471 0.9900 . . no
C48 C49 1.394(3) . . no
C48 B 1.641(4) . . yes
C48 C53 1.410(4) . . no
C49 C50 1.388(4) . . no
C50 C51 1.382(4) . . no
C51 C52 1.380(5) . . no
C52 C53 1.383(4) . . no
C54 C55 1.396(4) . . no
C54 B 1.648(4) . . yes
C54 C59 1.401(4) . . no
C55 C56 1.388(5) . . no
C56 C57 1.378(4) . . no
C57 C58 1.373(4) . . no
C58 C59 1.383(4) . . no
C60 C65 1.386(4) . . no
C60 C61 1.404(4) . . no
C60 B 1.643(4) . . yes
C61 C62 1.391(5) . . no
C62 C63 1.377(5) . . no
C63 C64 1.366(5) . . no
C64 C65 1.406(5) . . no
C66 C71 1.408(4) . . no
C66 B 1.633(4) . . yes
C66 C67 1.397(3) . . no
C67 C68 1.394(4) . . no
C68 C69 1.372(5) . . no
C69 C70 1.383(5) . . no
C70 C71 1.383(4) . . no
C49 H491 0.9500 . . no
C50 H501 0.9500 . . no
C51 H511 0.9500 . . no
C52 H521 0.9500 . . no
C53 H531 0.9500 . . no
C55 H551 0.9500 . . no
C56 H561 0.9500 . . no
C57 H571 0.9500 . . no
C58 H581 0.9500 . . no
C59 H591 0.9500 . . no
C61 H611 0.9500 . . no
C62 H621 0.9500 . . no
C63 H631 0.9500 . . no
C64 H641 0.9500 . . no
C65 H651 0.9500 . . no
C67 H671 0.9500 . . no
C68 H681 0.9500 . . no
C69 H691 0.9500 . . no
C70 H701 0.9500 . . no
C71 H711 0.9500 . . no
C80 C81 1.41(2) . . no
C80A C81A 1.472(9) . . no
C81 C82 1.15(2) . . no
C81A C82A 1.596(10) . . no
C82 C83 1.54(3) . . no
C82A C83A 1.473(11) . . no
C80 H802 0.9900 . . no
C80 H801 0.9900 . . no
C80A H803 0.9900 . . no
C80A H804 0.9900 . . no
C81 H811 0.9900 . . no
C81 H812 0.9900 . . no
C81A H813 0.9900 . . no
C81A H814 0.9900 . . no
C82 H821 0.9900 . . no
C82 H822 0.9900 . . no
C82A H824 0.9900 . . no
C82A H823 0.9900 . . no
C83 H832 0.9900 . . no
C83 H831 0.9900 . . no
C83A H834 0.9900 . . no
C83A H833 0.9900 . . no
C84 C85 1.17(3) . . no
C84A C85A 1.476(13) . . no
C85 C86 1.49(3) . . no
C85A C86A 1.457(15) . . no
C86 C87 1.44(2) . . no
C86A C87A 1.602(15) . . no
C84 H842 0.9900 . . no
C84 H841 0.9900 . . no
C84A H843 0.9900 . . no
C84A H844 0.9900 . . no
C85 H851 0.9900 . . no
C85 H852 0.9900 . . no
C85A H853 0.9900 . . no
C85A H854 0.9900 . . no
C86 H861 0.9900 . . no
C86 H862 0.9900 . . no
C86A H863 0.9900 . . no
C86A H864 0.9900 . . no
C87 H871 0.9900 . . no
C87 H872 0.9900 . . no
C87A H873 0.9900 . . no
C87A H874 0.9900 . . no
C72 C73 1.483(6) . . no
C73 C74 1.494(8) . . no
C74 C75 1.491(7) . . no
C72 H721 0.9900 . . no
C72 H722 0.9900 . . no
C73 H732 0.9900 . . no
C73 H731 0.9900 . . no
C74 H741 0.9900 . . no
C74 H742 0.9900 . . no
C75 H752 0.9900 . . no
C75 H751 0.9900 . . no
C76 C77 1.478(6) . . no
C77 C78 1.494(7) . . no
C78 C79 1.493(7) . . no
C76 H761 0.9900 . . no
C76 H762 0.9900 . . no
C77 H771 0.9900 . . no
C77 H772 0.9900 . . no
C78 H781 0.9900 . . no
C78 H782 0.9900 . . no
C79 H791 0.9900 . . no
C79 H792 0.9900 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 La O2 163.09(8) . . . yes
O1 La O3 95.28(5) . . . yes
O1 La O4 85.00(5) . . . yes
O1 La O5 81.83(7) . . . yes
O1 La N1 68.89(8) . . . yes
O1 La N2 126.16(8) . . . yes
O2 La O3 83.99(6) . . . yes
O2 La O4 93.45(6) . . . yes
O2 La O5 81.26(6) . . . yes
O2 La N1 126.52(6) . . . yes
O2 La N2 69.39(6) . . . yes
O3 La O4 172.13(9) . . . yes
O3 La O5 85.82(7) . . . yes
O3 La N1 74.16(7) . . . yes
O3 La N2 109.23(7) . . . yes
O4 La O5 86.44(8) . . . yes
O4 La N1 113.12(8) . . . yes
O4 La N2 76.60(8) . . . yes
O5 La N1 142.26(6) . . . yes
O5 La N2 144.75(6) . . . yes
N1 La N2 72.91(7) . . . yes
La O1 C1 147.51(18) . . . yes
La O2 C22 147.62(18) . . . yes
La O3 C36 126.13(14) . . . yes
La O3 C39 125.68(15) . . . yes
C36 O3 C39 105.66(19) . . . yes
La O4 C40 126.59(18) . . . yes
La O4 C43 125.14(15) . . . yes
C40 O4 C43 105.1(2) . . . yes
La O5 C44 125.77(16) . . . yes
La O5 C47 124.50(17) . . . yes
C44 O5 C47 109.7(2) . . . yes
C80 O8 C83 84.8(11) . . . yes
C80A O8A C83A 111.4(5) . . . yes
C84 O9 C87 94.1(10) . . . yes
C84A O9A C87A 120.1(7) . . . yes
C72 O6 C75 104.9(3) . . . yes
La N1 C16 112.91(17) . . . yes
C7 N1 C16 116.7(2) . . . yes
La N1 C7 129.08(17) . . . yes
La N2 C20 112.87(16) . . . yes
C20 N2 C21 116.9(2) . . . yes
La N2 C21 129.33(19) . . . yes
C76 O7 C79 108.4(3) . . . yes
O1 C1 C2 122.1(2) . . . yes
O1 C1 C6 119.6(2) . . . yes
C2 C1 C6 118.3(2) . . . no
C3 C2 C8 121.1(2) . . . no
C1 C2 C3 118.4(2) . . . no
C1 C2 C8 120.5(2) . . . no
C2 C3 C4 124.4(2) . . . no
C3 C4 C5 116.6(2) . . . no
C5 C4 C12 123.6(2) . . . no
C3 C4 C12 119.8(2) . . . no
C4 C5 C6 121.9(2) . . . no
C5 C6 C7 116.1(2) . . . no
C1 C6 C5 120.3(2) . . . no
C1 C6 C7 123.6(2) . . . no
N1 C7 C6 128.2(2) . . . yes
C10 C8 C11 109.5(2) . . . no
C2 C8 C10 111.0(2) . . . no
C2 C8 C9 111.8(2) . . . no
C9 C8 C10 107.3(2) . . . no
C2 C8 C11 109.1(2) . . . no
C9 C8 C11 108.0(2) . . . no
C14 C12 C15 109.4(2) . . . no
C4 C12 C15 110.5(2) . . . no
C4 C12 C13 111.5(2) . . . no
C13 C12 C14 108.0(2) . . . no
C4 C12 C14 109.7(2) . . . no
C13 C12 C15 107.6(2) . . . no
N1 C16 C17 113.2(3) . . . yes
C18 C17 C19 109.9(3) . . . no
C16 C17 C18 107.8(3) . . . no
C16 C17 C19 110.7(3) . . . no
C18 C17 C20 109.5(3) . . . no
C16 C17 C20 111.8(3) . . . no
C19 C17 C20 107.3(3) . . . no
N2 C20 C17 113.0(2) . . . yes
N2 C21 C27 128.7(3) . . . yes
C23 C22 C27 118.4(2) . . . no
O2 C22 C27 119.8(2) . . . yes
O2 C22 C23 121.7(3) . . . yes
C24 C23 C28 121.2(2) . . . no
C22 C23 C24 117.9(3) . . . no
C22 C23 C28 120.9(2) . . . no
C23 C24 C25 124.4(3) . . . no
C26 C25 C32 124.1(3) . . . no
C24 C25 C32 119.0(3) . . . no
C24 C25 C26 116.9(3) . . . no
C25 C26 C27 122.1(3) . . . no
C22 C27 C26 120.2(2) . . . no
C21 C27 C22 123.4(2) . . . no
C21 C27 C26 116.3(2) . . . no
C23 C28 C30 110.1(2) . . . no
C23 C28 C29 112.5(2) . . . no
C23 C28 C31 110.0(2) . . . no
C29 C28 C31 107.6(2) . . . no
C30 C28 C31 110.0(2) . . . no
C29 C28 C30 106.6(2) . . . no
C25 C32 C35 112.0(3) . . . no
C25 C32 C34 108.9(3) . . . no
C33 C32 C35 108.3(3) . . . no
C33 C32 C34 108.8(3) . . . no
C34 C32 C35 107.8(3) . . . no
C25 C32 C33 111.0(3) . . . no
O3 C36 C37 105.7(2) . . . yes
C36 C37 C38 105.1(3) . . . no
C37 C38 C39 105.4(3) . . . no
O3 C39 C38 104.3(2) . . . yes
O4 C40 C41 106.1(3) . . . yes
C40 C41 C42 105.3(3) . . . no
C41 C42 C43 105.1(3) . . . no
O4 C43 C42 104.7(3) . . . yes
O5 C44 C45 105.0(3) . . . yes
C44 C45 C46 102.9(2) . . . no
C45 C46 C47 102.1(3) . . . no
O5 C47 C46 105.7(3) . . . yes
C2 C3 H31 118.00 . . . no
C4 C3 H31 118.00 . . . no
C6 C5 H51 119.00 . . . no
C4 C5 H51 119.00 . . . no
C6 C7 H71 116.00 . . . no
N1 C7 H71 116.00 . . . no
H92 C9 H93 109.00 . . . no
H91 C9 H93 109.00 . . . no
C8 C9 H92 109.00 . . . no
H91 C9 H92 110.00 . . . no
C8 C9 H93 109.00 . . . no
C8 C9 H91 109.00 . . . no
H101 C10 H102 109.00 . . . no
C8 C10 H103 109.00 . . . no
C8 C10 H101 109.00 . . . no
H102 C10 H103 109.00 . . . no
C8 C10 H102 109.00 . . . no
H101 C10 H103 110.00 . . . no
C8 C11 H111 109.00 . . . no
H112 C11 H113 109.00 . . . no
C8 C11 H112 109.00 . . . no
C8 C11 H113 109.00 . . . no
H111 C11 H112 109.00 . . . no
H111 C11 H113 109.00 . . . no
H131 C13 H132 109.00 . . . no
H131 C13 H133 109.00 . . . no
C12 C13 H132 110.00 . . . no
H132 C13 H133 109.00 . . . no
C12 C13 H133 110.00 . . . no
C12 C13 H131 110.00 . . . no
H142 C14 H143 110.00 . . . no
H141 C14 H143 109.00 . . . no
C12 C14 H142 109.00 . . . no
C12 C14 H143 109.00 . . . no
C12 C14 H141 109.00 . . . no
H141 C14 H142 109.00 . . . no
H152 C15 H153 109.00 . . . no
H151 C15 H152 109.00 . . . no
C12 C15 H152 109.00 . . . no
C12 C15 H153 110.00 . . . no
H151 C15 H153 110.00 . . . no
C12 C15 H151 109.00 . . . no
H161 C16 H162 108.00 . . . no
C17 C16 H162 109.00 . . . no
N1 C16 H161 109.00 . . . no
C17 C16 H161 109.00 . . . no
N1 C16 H162 109.00 . . . no
H181 C18 H182 109.00 . . . no
C17 C18 H182 110.00 . . . no
C17 C18 H183 109.00 . . . no
H181 C18 H183 109.00 . . . no
H182 C18 H183 109.00 . . . no
C17 C18 H181 109.00 . . . no
C17 C19 H193 109.00 . . . no
H191 C19 H193 109.00 . . . no
C17 C19 H191 109.00 . . . no
H192 C19 H193 109.00 . . . no
C17 C19 H192 109.00 . . . no
H191 C19 H192 110.00 . . . no
C17 C20 H202 109.00 . . . no
C17 C20 H201 109.00 . . . no
N2 C20 H202 109.00 . . . no
H201 C20 H202 108.00 . . . no
N2 C20 H201 109.00 . . . no
C27 C21 H211 116.00 . . . no
N2 C21 H211 116.00 . . . no
C23 C24 H241 118.00 . . . no
C25 C24 H241 118.00 . . . no
C27 C26 H261 119.00 . . . no
C25 C26 H261 119.00 . . . no
C28 C29 H293 110.00 . . . no
C28 C29 H291 109.00 . . . no
H292 C29 H293 109.00 . . . no
C28 C29 H292 109.00 . . . no
H291 C29 H292 109.00 . . . no
H291 C29 H293 109.00 . . . no
C28 C30 H302 109.00 . . . no
H301 C30 H303 110.00 . . . no
H302 C30 H303 109.00 . . . no
H301 C30 H302 110.00 . . . no
C28 C30 H301 109.00 . . . no
C28 C30 H303 109.00 . . . no
H311 C31 H312 109.00 . . . no
H311 C31 H313 109.00 . . . no
C28 C31 H311 109.00 . . . no
C28 C31 H313 110.00 . . . no
C28 C31 H312 109.00 . . . no
H312 C31 H313 109.00 . . . no
H332 C33 H333 109.00 . . . no
C32 C33 H331 109.00 . . . no
H331 C33 H333 110.00 . . . no
C32 C33 H333 110.00 . . . no
C32 C33 H332 109.00 . . . no
H331 C33 H332 109.00 . . . no
C32 C34 H343 109.00 . . . no
H341 C34 H343 110.00 . . . no
C32 C34 H342 109.00 . . . no
C32 C34 H341 110.00 . . . no
H341 C34 H342 109.00 . . . no
H342 C34 H343 109.00 . . . no
H352 C35 H353 109.00 . . . no
H351 C35 H352 109.00 . . . no
C32 C35 H352 109.00 . . . no
H351 C35 H353 109.00 . . . no
C32 C35 H353 110.00 . . . no
C32 C35 H351 110.00 . . . no
O3 C36 H362 111.00 . . . no
C37 C36 H361 111.00 . . . no
C37 C36 H362 111.00 . . . no
O3 C36 H361 111.00 . . . no
H361 C36 H362 109.00 . . . no
C38 C37 H371 111.00 . . . no
C36 C37 H372 111.00 . . . no
C36 C37 H371 111.00 . . . no
C38 C37 H372 111.00 . . . no
H371 C37 H372 109.00 . . . no
C39 C38 H381 111.00 . . . no
H381 C38 H382 109.00 . . . no
C37 C38 H381 111.00 . . . no
C37 C38 H382 111.00 . . . no
C39 C38 H382 111.00 . . . no
C38 C39 H392 111.00 . . . no
H391 C39 H392 109.00 . . . no
O3 C39 H391 111.00 . . . no
O3 C39 H392 111.00 . . . no
C38 C39 H391 111.00 . . . no
O4 C40 H402 110.00 . . . no
H401 C40 H402 109.00 . . . no
O4 C40 H401 110.00 . . . no
C41 C40 H401 110.00 . . . no
C41 C40 H402 111.00 . . . no
C40 C41 H411 111.00 . . . no
C42 C41 H412 111.00 . . . no
C40 C41 H412 111.00 . . . no
H411 C41 H412 109.00 . . . no
C42 C41 H411 111.00 . . . no
C43 C42 H421 111.00 . . . no
C41 C42 H422 111.00 . . . no
C43 C42 H422 111.00 . . . no
C41 C42 H421 111.00 . . . no
H421 C42 H422 109.00 . . . no
C42 C43 H432 111.00 . . . no
O4 C43 H432 111.00 . . . no
H431 C43 H432 109.00 . . . no
C42 C43 H431 111.00 . . . no
O4 C43 H431 111.00 . . . no
O5 C44 H441 111.00 . . . no
H441 C44 H442 109.00 . . . no
C45 C44 H442 111.00 . . . no
O5 C44 H442 111.00 . . . no
C45 C44 H441 111.00 . . . no
C46 C45 H451 111.00 . . . no
H451 C45 H452 109.00 . . . no
C44 C45 H451 111.00 . . . no
C44 C45 H452 111.00 . . . no
C46 C45 H452 111.00 . . . no
C47 C46 H461 111.00 . . . no
C47 C46 H462 111.00 . . . no
H461 C46 H462 109.00 . . . no
C45 C46 H461 111.00 . . . no
C45 C46 H462 111.00 . . . no
C46 C47 H471 111.00 . . . no
O5 C47 H472 111.00 . . . no
H471 C47 H472 109.00 . . . no
O5 C47 H471 111.00 . . . no
C46 C47 H472 111.00 . . . no
C53 C48 B 119.9(2) . . . yes
C49 C48 B 125.5(2) . . . yes
C49 C48 C53 114.5(2) . . . no
C48 C49 C50 123.2(2) . . . no
C49 C50 C51 120.2(3) . . . no
C50 C51 C52 118.9(3) . . . no
C51 C52 C53 120.1(3) . . . no
C48 C53 C52 123.1(2) . . . no
C59 C54 B 120.0(2) . . . yes
C55 C54 B 125.4(2) . . . yes
C55 C54 C59 114.6(2) . . . no
C54 C55 C56 122.9(3) . . . no
C55 C56 C57 120.1(3) . . . no
C56 C57 C58 119.0(3) . . . no
C57 C58 C59 120.2(3) . . . no
C54 C59 C58 123.1(3) . . . no
C65 C60 B 125.0(2) . . . yes
C61 C60 C65 115.1(3) . . . no
C61 C60 B 119.9(2) . . . yes
C60 C61 C62 122.5(3) . . . no
C61 C62 C63 120.4(3) . . . no
C62 C63 C64 119.2(3) . . . no
C63 C64 C65 119.9(3) . . . no
C60 C65 C64 122.9(3) . . . no
C71 C66 B 120.3(2) . . . yes
C67 C66 B 125.3(2) . . . yes
C67 C66 C71 114.3(2) . . . no
C66 C67 C68 122.9(3) . . . no
C67 C68 C69 120.3(3) . . . no
C68 C69 C70 119.3(3) . . . no
C69 C70 C71 119.5(3) . . . no
C66 C71 C70 123.7(3) . . . no
C50 C49 H491 118.00 . . . no
C48 C49 H491 118.00 . . . no
C51 C50 H501 120.00 . . . no
C49 C50 H501 120.00 . . . no
C52 C51 H511 121.00 . . . no
C50 C51 H511 121.00 . . . no
C53 C52 H521 120.00 . . . no
C51 C52 H521 120.00 . . . no
C52 C53 H531 118.00 . . . no
C48 C53 H531 118.00 . . . no
C56 C55 H551 119.00 . . . no
C54 C55 H551 119.00 . . . no
C57 C56 H561 120.00 . . . no
C55 C56 H561 120.00 . . . no
C56 C57 H571 120.00 . . . no
C58 C57 H571 120.00 . . . no
C59 C58 H581 120.00 . . . no
C57 C58 H581 120.00 . . . no
C54 C59 H591 118.00 . . . no
C58 C59 H591 118.00 . . . no
C60 C61 H611 119.00 . . . no
C62 C61 H611 119.00 . . . no
C61 C62 H621 120.00 . . . no
C63 C62 H621 120.00 . . . no
C62 C63 H631 120.00 . . . no
C64 C63 H631 120.00 . . . no
C63 C64 H641 120.00 . . . no
C65 C64 H641 120.00 . . . no
C60 C65 H651 119.00 . . . no
C64 C65 H651 119.00 . . . no
C68 C67 H671 119.00 . . . no
C66 C67 H671 119.00 . . . no
C69 C68 H681 120.00 . . . no
C67 C68 H681 120.00 . . . no
C70 C69 H691 120.00 . . . no
C68 C69 H691 120.00 . . . no
C71 C70 H701 120.00 . . . no
C69 C70 H701 120.00 . . . no
C70 C71 H711 118.00 . . . no
C66 C71 H711 118.00 . . . no
O8 C80 C81 113.2(13) . . . yes
O8A C80A C81A 108.1(6) . . . yes
C80 C81 C82 120.5(16) . . . no
C80A C81A C82A 101.9(5) . . . no
C81 C82 C83 99.6(16) . . . no
C81A C82A C83A 102.2(5) . . . no
O8 C83 C82 116.6(16) . . . yes
O8A C83A C82A 101.8(6) . . . yes
H801 C80 H802 108.00 . . . no
C81 C80 H802 109.00 . . . no
O8 C80 H801 109.00 . . . no
O8 C80 H802 109.00 . . . no
C81 C80 H801 109.00 . . . no
C81A C80A H804 110.00 . . . no
C81A C80A H803 110.00 . . . no
O8A C80A H804 110.00 . . . no
H803 C80A H804 108.00 . . . no
O8A C80A H803 110.00 . . . no
C82 C81 H812 107.00 . . . no
C82 C81 H811 107.00 . . . no
C80 C81 H811 107.00 . . . no
H811 C81 H812 107.00 . . . no
C80 C81 H812 107.00 . . . no
C82A C81A H814 111.00 . . . no
H813 C81A H814 109.00 . . . no
C82A C81A H813 112.00 . . . no
C80A C81A H813 111.00 . . . no
C80A C81A H814 111.00 . . . no
C83 C82 H821 112.00 . . . no
C81 C82 H822 112.00 . . . no
C81 C82 H821 112.00 . . . no
C83 C82 H822 112.00 . . . no
H821 C82 H822 110.00 . . . no
C83A C82A H823 111.00 . . . no
C81A C82A H823 111.00 . . . no
C83A C82A H824 111.00 . . . no
C81A C82A H824 111.00 . . . no
H823 C82A H824 109.00 . . . no
C82 C83 H831 108.00 . . . no
O8 C83 H831 108.00 . . . no
O8 C83 H832 108.00 . . . no
H831 C83 H832 107.00 . . . no
C82 C83 H832 108.00 . . . no
H833 C83A H834 109.00 . . . no
C82A C83A H833 111.00 . . . no
C82A C83A H834 111.00 . . . no
O8A C83A H833 111.00 . . . no
O8A C83A H834 111.00 . . . no
O9 C84 C85 123.9(18) . . . yes
O9A C84A C85A 104.2(8) . . . yes
C84 C85 C86 84.8(17) . . . no
C84A C85A C86A 108.1(8) . . . no
C85 C86 C87 105.0(14) . . . no
C85A C86A C87A 104.7(9) . . . no
O9 C87 C86 103.2(11) . . . yes
O9A C87A C86A 101.2(7) . . . yes
C85 C84 H841 106.00 . . . no
C85 C84 H842 106.00 . . . no
H841 C84 H842 106.00 . . . no
O9 C84 H841 106.00 . . . no
O9 C84 H842 106.00 . . . no
O9A C84A H844 111.00 . . . no
O9A C84A H843 111.00 . . . no
C85A C84A H844 111.00 . . . no
H843 C84A H844 109.00 . . . no
C85A C84A H843 111.00 . . . no
C84 C85 H851 114.00 . . . no
H851 C85 H852 112.00 . . . no
C84 C85 H852 115.00 . . . no
C86 C85 H851 114.00 . . . no
C86 C85 H852 115.00 . . . no
C86A C85A H854 110.00 . . . no
C86A C85A H853 110.00 . . . no
H853 C85A H854 108.00 . . . no
C84A C85A H853 110.00 . . . no
C84A C85A H854 110.00 . . . no
C85 C86 H861 111.00 . . . no
C87 C86 H862 111.00 . . . no
H861 C86 H862 109.00 . . . no
C85 C86 H862 111.00 . . . no
C87 C86 H861 111.00 . . . no
C85A C86A H864 111.00 . . . no
H863 C86A H864 109.00 . . . no
C87A C86A H863 111.00 . . . no
C85A C86A H863 111.00 . . . no
C87A C86A H864 111.00 . . . no
C86 C87 H872 111.00 . . . no
C86 C87 H871 111.00 . . . no
H871 C87 H872 109.00 . . . no
O9 C87 H872 111.00 . . . no
O9 C87 H871 111.00 . . . no
O9A C87A H874 112.00 . . . no
C86A C87A H874 112.00 . . . no
O9A C87A H873 112.00 . . . no
H873 C87A H874 109.00 . . . no
C86A C87A H873 112.00 . . . no
O6 C72 C73 105.3(3) . . . yes
C72 C73 C74 102.4(4) . . . no
C73 C74 C75 106.0(4) . . . no
O6 C75 C74 106.6(4) . . . yes
O6 C72 H721 111.00 . . . no
C73 C72 H722 111.00 . . . no
O6 C72 H722 111.00 . . . no
C73 C72 H721 111.00 . . . no
H721 C72 H722 109.00 . . . no
C74 C73 H732 111.00 . . . no
H731 C73 H732 109.00 . . . no
C74 C73 H731 111.00 . . . no
C72 C73 H732 111.00 . . . no
C72 C73 H731 111.00 . . . no
C73 C74 H742 111.00 . . . no
C75 C74 H741 111.00 . . . no
C73 C74 H741 111.00 . . . no
C75 C74 H742 110.00 . . . no
H741 C74 H742 109.00 . . . no
O6 C75 H752 110.00 . . . no
O6 C75 H751 110.00 . . . no
H751 C75 H752 109.00 . . . no
C74 C75 H751 110.00 . . . no
C74 C75 H752 111.00 . . . no
O7 C76 C77 108.6(4) . . . yes
C76 C77 C78 103.7(4) . . . no
C77 C78 C79 101.8(4) . . . no
O7 C79 C78 104.3(4) . . . yes
C77 C76 H761 110.00 . . . no
O7 C76 H761 110.00 . . . no
O7 C76 H762 110.00 . . . no
H761 C76 H762 108.00 . . . no
C77 C76 H762 110.00 . . . no
C76 C77 H771 111.00 . . . no
C76 C77 H772 111.00 . . . no
C78 C77 H772 111.00 . . . no
H771 C77 H772 109.00 . . . no
C78 C77 H771 111.00 . . . no
H781 C78 H782 109.00 . . . no
C79 C78 H782 111.00 . . . no
C79 C78 H781 111.00 . . . no
C77 C78 H781 111.00 . . . no
C77 C78 H782 111.00 . . . no
O7 C79 H792 111.00 . . . no
C78 C79 H791 111.00 . . . no
C78 C79 H792 111.00 . . . no
H791 C79 H792 109.00 . . . no
O7 C79 H791 111.00 . . . no
C48 B C54 110.7(2) . . . yes
C48 B C60 111.0(2) . . . yes
C48 B C66 106.5(2) . . . yes
C54 B C60 106.6(2) . . . yes
C54 B C66 111.6(2) . . . yes
C60 B C66 110.5(2) . . . yes

# End of Crystallographic Information File