# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

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

data_lacarb
_database_code_depnum_ccdc_archive 'CCDC 2164444'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2022-04-04 deposited with the CCDC.	2022-05-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H62 La N O'
_chemical_formula_sum            'C46 H62 La N O'
_chemical_formula_weight         783.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.4113(3)
_cell_length_b                   10.6661(3)
_cell_length_c                   19.7627(6)
_cell_angle_alpha                88.4910(10)
_cell_angle_beta                 82.5190(10)
_cell_angle_gamma                68.7340(10)
_cell_volume                     2027.24(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    950
_cell_measurement_theta_min      2
_cell_measurement_theta_max      30

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_F_000             820
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.087
_shelx_estimated_absorpt_T_min   0.773
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Smart Apex (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20152
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.049
_diffrn_reflns_theta_max         27.887
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9575
_reflns_number_gt                8292
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       Smart
_computing_cell_refinement       'Saint 6.45a'
_computing_data_reduction        'Saint 6.45a'
_computing_structure_solution    'SHELXT 2018/2'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²+0.6592P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9575
_refine_ls_number_parameters     470
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0733
_refine_ls_wR_factor_gt          0.0703
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.19595(2) 0.02664(2) 0.25792(2) 0.01889(5) Uani 1 1 d . . . . .
N1 N 0.38203(19) -0.21936(18) 0.26957(9) 0.0164(4) Uani 1 1 d . . . . .
C1 C 0.2684(2) -0.2391(2) 0.30784(11) 0.0167(4) Uani 1 1 d . . . . .
C2 C 0.2407(2) -0.2493(2) 0.38016(11) 0.0162(4) Uani 1 1 d . . . . .
C3 C 0.1145(2) -0.2605(2) 0.40423(11) 0.0167(4) Uani 1 1 d . . . . .
H3A H 0.093456 -0.266646 0.452160 0.020 Uiso 1 1 calc R U . . .
C4 C 0.0139(2) -0.2634(2) 0.36265(11) 0.0169(4) Uani 1 1 d . . . . .
C5 C 0.0452(2) -0.2602(2) 0.29306(11) 0.0170(4) Uani 1 1 d . . . . .
H5A H -0.017690 -0.266838 0.263795 0.020 Uiso 1 1 calc R U . . .
C6 C 0.1709(2) -0.2470(2) 0.26557(11) 0.0161(4) Uani 1 1 d . . . . .
C7 C 0.2316(2) -0.2416(2) 0.19646(11) 0.0166(4) Uani 1 1 d . . . . .
C8 C 0.1879(2) -0.2517(2) 0.13341(11) 0.0182(4) Uani 1 1 d . . . . .
H8A H 0.101059 -0.260982 0.131555 0.022 Uiso 1 1 calc R U . . .
C9 C 0.2720(2) -0.2482(2) 0.07421(11) 0.0181(4) Uani 1 1 d . . . . .
C10 C 0.4011(2) -0.2340(2) 0.07986(11) 0.0191(4) Uani 1 1 d . . . . .
H10A H 0.458240 -0.231713 0.038617 0.023 Uiso 1 1 calc R U . . .
C11 C 0.4501(2) -0.2233(2) 0.14037(11) 0.0170(4) Uani 1 1 d . . . . .
C12 C 0.3614(2) -0.2281(2) 0.20156(11) 0.0167(4) Uani 1 1 d . . . . .
C13 C 0.3466(2) -0.2515(2) 0.42781(11) 0.0185(4) Uani 1 1 d . . . . .
C14 C 0.4771(2) -0.3773(2) 0.40975(13) 0.0233(5) Uani 1 1 d . . . . .
H14A H 0.453411 -0.457928 0.417490 0.035 Uiso 1 1 calc R U . . .
H14B H 0.547622 -0.379264 0.438554 0.035 Uiso 1 1 calc R U . . .
H14C H 0.513801 -0.375259 0.361645 0.035 Uiso 1 1 calc R U . . .
C15 C 0.3833(2) -0.1245(2) 0.41834(12) 0.0224(5) Uani 1 1 d . . . . .
H15A H 0.427371 -0.123315 0.371493 0.034 Uiso 1 1 calc R U . . .
H15B H 0.447664 -0.124630 0.450432 0.034 Uiso 1 1 calc R U . . .
H15C H 0.298428 -0.044463 0.427055 0.034 Uiso 1 1 calc R U . . .
C16 C 0.2911(3) -0.2575(3) 0.50295(12) 0.0297(6) Uani 1 1 d . . . . .
H16A H 0.269415 -0.339238 0.510272 0.045 Uiso 1 1 calc R U . . .
H16B H 0.206719 -0.178315 0.515138 0.045 Uiso 1 1 calc R U . . .
H16C H 0.361671 -0.258666 0.531555 0.045 Uiso 1 1 calc R U . . .
C17 C -0.1268(2) -0.2652(2) 0.39675(12) 0.0206(5) Uani 1 1 d . . . . .
C18 C -0.2022(3) -0.1363(3) 0.44055(14) 0.0285(5) Uani 1 1 d . . . . .
H18A H -0.218116 -0.057684 0.411424 0.043 Uiso 1 1 calc R U . . .
H18B H -0.144991 -0.131672 0.475360 0.043 Uiso 1 1 calc R U . . .
H18C H -0.291607 -0.137293 0.462804 0.043 Uiso 1 1 calc R U . . .
C19 C -0.1033(3) -0.3876(3) 0.44263(13) 0.0281(5) Uani 1 1 d . . . . .
H19A H -0.053492 -0.470154 0.415091 0.042 Uiso 1 1 calc R U . . .
H19B H -0.193188 -0.388981 0.463915 0.042 Uiso 1 1 calc R U . . .
H19C H -0.048082 -0.382038 0.478212 0.042 Uiso 1 1 calc R U . . .
C20 C -0.2192(3) -0.2716(3) 0.34395(13) 0.0303(6) Uani 1 1 d . . . . .
H20A H -0.237568 -0.192087 0.315369 0.045 Uiso 1 1 calc R U . . .
H20B H -0.307221 -0.273927 0.367348 0.045 Uiso 1 1 calc R U . . .
H20C H -0.171960 -0.352980 0.315248 0.045 Uiso 1 1 calc R U . . .
C21 C 0.2313(3) -0.2575(2) 0.00338(11) 0.0225(5) Uani 1 1 d . . . . .
C22 C 0.0904(3) -0.2743(3) 0.00717(13) 0.0323(6) Uani 1 1 d . . . . .
H22A H 0.094761 -0.357224 0.030966 0.048 Uiso 1 1 calc R U . . .
H22B H 0.068076 -0.279153 -0.039126 0.048 Uiso 1 1 calc R U . . .
H22C H 0.018223 -0.197149 0.032099 0.048 Uiso 1 1 calc R U . . .
C23 C 0.3407(3) -0.3804(3) -0.03625(13) 0.0319(6) Uani 1 1 d . . . . .
H23A H 0.432557 -0.373557 -0.038681 0.048 Uiso 1 1 calc R U . . .
H23B H 0.317453 -0.383062 -0.082543 0.048 Uiso 1 1 calc R U . . .
H23C H 0.341811 -0.462784 -0.012780 0.048 Uiso 1 1 calc R U . . .
C24 C 0.2233(3) -0.1285(3) -0.03546(12) 0.0282(5) Uani 1 1 d . . . . .
H24A H 0.314062 -0.118829 -0.040071 0.042 Uiso 1 1 calc R U . . .
H24B H 0.153347 -0.050448 -0.010159 0.042 Uiso 1 1 calc R U . . .
H24C H 0.197259 -0.134029 -0.080886 0.042 Uiso 1 1 calc R U . . .
C25 C 0.5958(2) -0.2194(2) 0.14228(11) 0.0195(5) Uani 1 1 d . . . . .
C26 C 0.6855(3) -0.3525(2) 0.17205(13) 0.0264(5) Uani 1 1 d . . . . .
H26A H 0.779784 -0.353253 0.172636 0.040 Uiso 1 1 calc R U . . .
H26B H 0.689350 -0.428178 0.143742 0.040 Uiso 1 1 calc R U . . .
H26C H 0.644609 -0.360841 0.218702 0.040 Uiso 1 1 calc R U . . .
C27 C 0.6665(3) -0.2040(3) 0.07127(13) 0.0309(6) Uani 1 1 d . . . . .
H27A H 0.607188 -0.122895 0.050387 0.046 Uiso 1 1 calc R U . . .
H27B H 0.681372 -0.282956 0.042644 0.046 Uiso 1 1 calc R U . . .
H27C H 0.756205 -0.196389 0.075328 0.046 Uiso 1 1 calc R U . . .
C28 C 0.5906(3) -0.1034(2) 0.18815(13) 0.0246(5) Uani 1 1 d . . . . .
H28A H 0.533514 -0.017594 0.170194 0.037 Uiso 1 1 calc R U . . .
H28B H 0.685017 -0.104818 0.188974 0.037 Uiso 1 1 calc R U . . .
H28C H 0.549971 -0.113779 0.234572 0.037 Uiso 1 1 calc R U . . .
C29 C 0.1044(3) 0.0966(3) 0.14300(14) 0.0292(6) Uani 1 1 d . . . . .
H29A H 0.009(4) 0.126(3) 0.1467(17) 0.049(10) Uiso 1 1 d . . . . .
H29B H 0.154(4) 0.019(3) 0.1092(18) 0.053(10) Uiso 1 1 d . . . . .
C30 C 0.1640(3) 0.1987(2) 0.14394(12) 0.0240(5) Uani 1 1 d . . . . .
C31 C 0.3065(3) 0.1689(3) 0.12488(13) 0.0296(6) Uani 1 1 d . . . . .
H31A H 0.362378 0.082415 0.105849 0.036 Uiso 1 1 calc R U . . .
C32 C 0.3688(3) 0.2625(3) 0.13306(16) 0.0394(7) Uani 1 1 d . . . . .
H32A H 0.465687 0.238759 0.119153 0.047 Uiso 1 1 calc R U . . .
C33 C 0.2929(4) 0.3876(3) 0.16070(18) 0.0468(8) Uani 1 1 d . . . . .
H33A H 0.335388 0.451530 0.165465 0.056 Uiso 1 1 calc R U . . .
C34 C 0.1533(4) 0.4187(3) 0.18149(18) 0.0492(8) Uani 1 1 d . . . . .
H34A H 0.099389 0.505116 0.201144 0.059 Uiso 1 1 calc R U . . .
C35 C 0.0896(3) 0.3277(3) 0.17455(15) 0.0375(7) Uani 1 1 d . . . . .
H35A H -0.006516 0.352009 0.190661 0.045 Uiso 1 1 calc R U . . .
C36 C 0.0210(3) 0.0847(3) 0.36819(14) 0.0258(5) Uani 1 1 d . . . . .
H36A H 0.046(3) 0.124(3) 0.3998(14) 0.022(7) Uiso 1 1 d . . . . .
H36B H 0.019(3) -0.008(3) 0.3823(14) 0.031(7) Uiso 1 1 d . . . . .
C37 C -0.0893(2) 0.1587(2) 0.32891(12) 0.0233(5) Uani 1 1 d . . . . .
C38 C -0.1353(3) 0.0927(3) 0.28158(14) 0.0292(6) Uani 1 1 d . . . . .
H38A H -0.098592 -0.002875 0.278631 0.035 Uiso 1 1 calc R U . . .
C39 C -0.2325(3) 0.1631(3) 0.23933(14) 0.0333(6) Uani 1 1 d . . . . .
H39A H -0.261387 0.115236 0.208354 0.040 Uiso 1 1 calc R U . . .
C40 C -0.2876(3) 0.3014(3) 0.24165(14) 0.0322(6) Uani 1 1 d . . . . .
H40A H -0.353754 0.349368 0.212435 0.039 Uiso 1 1 calc R U . . .
C41 C -0.2445(3) 0.3696(3) 0.28759(14) 0.0303(6) Uani 1 1 d . . . . .
H41A H -0.282854 0.465087 0.290124 0.036 Uiso 1 1 calc R U . . .
C42 C -0.1477(3) 0.3015(2) 0.32926(13) 0.0253(5) Uani 1 1 d . . . . .
H42A H -0.118814 0.351178 0.359280 0.030 Uiso 1 1 calc R U . . .
O1S O 0.29890(18) 0.17596(17) 0.31276(9) 0.0277(4) Uani 1 1 d . . . . .
C1S C 0.4443(3) 0.1586(3) 0.31426(14) 0.0304(6) Uani 1 1 d . . . . .
H1SA H 0.486850 0.176260 0.269000 0.037 Uiso 1 1 calc R U . . .
H1SB H 0.498256 0.066149 0.327512 0.037 Uiso 1 1 calc R U . . .
C2S C 0.4401(3) 0.2609(3) 0.36723(14) 0.0336(6) Uani 1 1 d . . . . .
H2SA H 0.437559 0.224799 0.413839 0.040 Uiso 1 1 calc R U . . .
H2SB H 0.520986 0.289591 0.357716 0.040 Uiso 1 1 calc R U . . .
C3S C 0.3053(3) 0.3757(3) 0.35832(16) 0.0387(7) Uani 1 1 d . . . . .
H3SA H 0.270446 0.435796 0.399290 0.046 Uiso 1 1 calc R U . . .
H3SB H 0.316944 0.429242 0.317886 0.046 Uiso 1 1 calc R U . . .
C4S C 0.2101(3) 0.3018(3) 0.34861(16) 0.0370(7) Uani 1 1 d . . . . .
H4SA H 0.165585 0.283588 0.393237 0.044 Uiso 1 1 calc R U . . .
H4SB H 0.136547 0.355199 0.321161 0.044 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 O1S 2.5479(16) . ?
La1 C29 2.566(3) . ?
La1 C36 2.583(3) . ?
La1 N1 2.6623(18) . ?
La1 C12 2.803(2) . ?
La1 C1 2.841(2) . ?
La1 C30 2.844(2) . ?
La1 C37 2.959(2) . ?
La1 C7 3.016(2) . ?
La1 C6 3.021(2) . ?
N1 C1 1.398(3) . ?
N1 C12 1.399(3) . ?
C1 C6 1.423(3) . ?
C1 C2 1.430(3) . ?
C2 C3 1.384(3) . ?
C2 C13 1.534(3) . ?
C3 C4 1.422(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.374(3) . ?
C4 C17 1.537(3) . ?
C5 C6 1.404(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.437(3) . ?
C7 C8 1.400(3) . ?
C7 C12 1.427(3) . ?
C8 C9 1.375(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.424(3) . ?
C9 C21 1.530(3) . ?
C10 C11 1.383(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.434(3) . ?
C11 C25 1.538(3) . ?
C13 C16 1.530(3) . ?
C13 C14 1.533(3) . ?
C13 C15 1.537(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 . ?
C17 C20 1.527(3) . ?
C17 C19 1.534(3) . ?
C17 C18 1.535(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.533(3) . ?
C21 C23 1.539(4) . ?
C21 C24 1.539(3) . ?
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 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.531(3) . ?
C25 C28 1.534(3) . ?
C25 C26 1.540(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
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 C30 1.438(4) . ?
C29 H29A 0.92(3) . ?
C29 H29B 1.01(4) . ?
C30 C31 1.401(4) . ?
C30 C35 1.417(4) . ?
C31 C32 1.396(4) . ?
C31 H31A 0.9500 . ?
C32 C33 1.365(4) . ?
C32 H32A 0.9500 . ?
C33 C34 1.377(5) . ?
C33 H33A 0.9500 . ?
C34 C35 1.377(4) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C36 C37 1.445(3) . ?
C36 H36A 0.88(3) . ?
C36 H36B 1.03(3) . ?
C37 C38 1.413(4) . ?
C37 C42 1.420(3) . ?
C38 C39 1.386(4) . ?
C38 H38A 0.9500 . ?
C39 C40 1.374(4) . ?
C39 H39A 0.9500 . ?
C40 C41 1.390(4) . ?
C40 H40A 0.9500 . ?
C41 C42 1.369(4) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
O1S C1S 1.461(3) . ?
O1S C4S 1.462(3) . ?
C1S C2S 1.517(4) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S C3S 1.519(4) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.505(4) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 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
O1S La1 C29 118.11(7) . . ?
O1S La1 C36 83.55(7) . . ?
C29 La1 C36 118.72(9) . . ?
O1S La1 N1 102.89(6) . . ?
C29 La1 N1 119.25(8) . . ?
C36 La1 N1 108.08(7) . . ?
O1S La1 C12 122.01(6) . . ?
C29 La1 C12 89.73(8) . . ?
C36 La1 C12 128.30(7) . . ?
N1 La1 C12 29.52(6) . . ?
O1S La1 C1 115.33(6) . . ?
C29 La1 C1 123.74(8) . . ?
C36 La1 C1 82.98(7) . . ?
N1 La1 C1 29.20(6) . . ?
C12 La1 C1 46.19(6) . . ?
O1S La1 C30 88.07(7) . . ?
C29 La1 C30 30.27(8) . . ?
C36 La1 C30 122.50(7) . . ?
N1 La1 C30 129.19(6) . . ?
C12 La1 C30 103.99(7) . . ?
C1 La1 C30 148.37(7) . . ?
O1S La1 C37 95.42(6) . . ?
C29 La1 C37 89.60(8) . . ?
C36 La1 C37 29.22(7) . . ?
N1 La1 C37 130.66(6) . . ?
C12 La1 C37 137.30(7) . . ?
C1 La1 C37 101.82(6) . . ?
C30 La1 C37 96.42(7) . . ?
O1S La1 C7 149.54(6) . . ?
C29 La1 C7 78.47(7) . . ?
C36 La1 C7 111.94(7) . . ?
N1 La1 C7 48.18(6) . . ?
C12 La1 C7 28.09(6) . . ?
C1 La1 C7 45.82(6) . . ?
C30 La1 C7 103.43(6) . . ?
C37 La1 C7 110.86(6) . . ?
O1S La1 C6 142.93(6) . . ?
C29 La1 C6 98.15(7) . . ?
C36 La1 C6 85.64(7) . . ?
N1 La1 C6 47.96(6) . . ?
C12 La1 C6 45.91(6) . . ?
C1 La1 C6 27.87(6) . . ?
C30 La1 C6 127.10(6) . . ?
C37 La1 C6 92.06(6) . . ?
C7 La1 C6 27.54(6) . . ?
C1 N1 C12 104.67(17) . . ?
C1 N1 La1 82.51(12) . . ?
C12 N1 La1 80.82(12) . . ?
N1 C1 C6 111.62(19) . . ?
N1 C1 C2 128.90(19) . . ?
C6 C1 C2 119.5(2) . . ?
N1 C1 La1 68.29(11) . . ?
C6 C1 La1 83.13(12) . . ?
C2 C1 La1 115.71(14) . . ?
C3 C2 C1 116.03(19) . . ?
C3 C2 C13 122.18(19) . . ?
C1 C2 C13 121.77(19) . . ?
C2 C3 C4 124.9(2) . . ?
C2 C3 H3A 117.5 . . ?
C4 C3 H3A 117.5 . . ?
C5 C4 C3 118.2(2) . . ?
C5 C4 C17 122.44(19) . . ?
C3 C4 C17 119.29(19) . . ?
C4 C5 C6 119.4(2) . . ?
C4 C5 H5A 120.3 . . ?
C6 C5 H5A 120.3 . . ?
C5 C6 C1 121.8(2) . . ?
C5 C6 C7 132.1(2) . . ?
C1 C6 C7 106.10(19) . . ?
C5 C6 La1 120.40(14) . . ?
C1 C6 La1 69.00(12) . . ?
C7 C6 La1 76.01(12) . . ?
C8 C7 C12 122.1(2) . . ?
C8 C7 C6 132.3(2) . . ?
C12 C7 C6 105.54(18) . . ?
C8 C7 La1 121.73(14) . . ?
C12 C7 La1 67.65(12) . . ?
C6 C7 La1 76.45(12) . . ?
C9 C8 C7 119.4(2) . . ?
C9 C8 H8A 120.3 . . ?
C7 C8 H8A 120.3 . . ?
C8 C9 C10 118.0(2) . . ?
C8 C9 C21 122.6(2) . . ?
C10 C9 C21 119.4(2) . . ?
C11 C10 C9 125.4(2) . . ?
C11 C10 H10A 117.3 . . ?
C9 C10 H10A 117.3 . . ?
C10 C11 C12 115.7(2) . . ?
C10 C11 C25 122.2(2) . . ?
C12 C11 C25 121.82(19) . . ?
N1 C12 C7 111.77(19) . . ?
N1 C12 C11 128.9(2) . . ?
C7 C12 C11 119.29(19) . . ?
N1 C12 La1 69.65(11) . . ?
C7 C12 La1 84.26(13) . . ?
C11 C12 La1 113.44(14) . . ?
C16 C13 C2 112.08(18) . . ?
C16 C13 C14 108.45(19) . . ?
C2 C13 C14 108.02(18) . . ?
C16 C13 C15 108.25(19) . . ?
C2 C13 C15 110.00(18) . . ?
C14 C13 C15 110.03(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 . . ?
C20 C17 C19 108.8(2) . . ?
C20 C17 C18 108.5(2) . . ?
C19 C17 C18 109.1(2) . . ?
C20 C17 C4 111.59(19) . . ?
C19 C17 C4 109.67(19) . . ?
C18 C17 C4 109.11(19) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C9 C21 C22 112.2(2) . . ?
C9 C21 C23 109.60(19) . . ?
C22 C21 C23 107.5(2) . . ?
C9 C21 C24 109.19(19) . . ?
C22 C21 C24 108.7(2) . . ?
C23 C21 C24 109.7(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C28 108.0(2) . . ?
C27 C25 C11 112.40(19) . . ?
C28 C25 C11 111.50(19) . . ?
C27 C25 C26 108.6(2) . . ?
C28 C25 C26 108.13(19) . . ?
C11 C25 C26 108.06(18) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 La1 85.65(15) . . ?
C30 C29 H29A 117(2) . . ?
La1 C29 H29A 113(2) . . ?
C30 C29 H29B 116(2) . . ?
La1 C29 H29B 107.9(19) . . ?
H29A C29 H29B 114(3) . . ?
C31 C30 C35 115.4(2) . . ?
C31 C30 C29 121.2(2) . . ?
C35 C30 C29 122.6(3) . . ?
C31 C30 La1 95.45(15) . . ?
C35 C30 La1 102.71(17) . . ?
C29 C30 La1 64.08(13) . . ?
C32 C31 C30 121.9(3) . . ?
C32 C31 H31A 119.0 . . ?
C30 C31 H31A 119.0 . . ?
C33 C32 C31 121.1(3) . . ?
C33 C32 H32A 119.5 . . ?
C31 C32 H32A 119.5 . . ?
C32 C33 C34 118.3(3) . . ?
C32 C33 H33A 120.9 . . ?
C34 C33 H33A 120.9 . . ?
C35 C34 C33 121.7(3) . . ?
C35 C34 H34A 119.1 . . ?
C33 C34 H34A 119.1 . . ?
C34 C35 C30 121.5(3) . . ?
C34 C35 H35A 119.2 . . ?
C30 C35 H35A 119.2 . . ?
C37 C36 La1 90.00(15) . . ?
C37 C36 H36A 122.0(17) . . ?
La1 C36 H36A 113.0(18) . . ?
C37 C36 H36B 113.1(16) . . ?
La1 C36 H36B 102.2(16) . . ?
H36A C36 H36B 113(2) . . ?
C38 C37 C42 115.4(2) . . ?
C38 C37 C36 121.3(2) . . ?
C42 C37 C36 123.0(2) . . ?
C38 C37 La1 87.90(15) . . ?
C42 C37 La1 117.69(16) . . ?
C36 C37 La1 60.78(13) . . ?
C39 C38 C37 121.9(2) . . ?
C39 C38 H38A 119.0 . . ?
C37 C38 H38A 119.0 . . ?
C40 C39 C38 120.9(3) . . ?
C40 C39 H39A 119.6 . . ?
C38 C39 H39A 119.6 . . ?
C39 C40 C41 118.7(2) . . ?
C39 C40 H40A 120.7 . . ?
C41 C40 H40A 120.7 . . ?
C42 C41 C40 121.2(2) . . ?
C42 C41 H41A 119.4 . . ?
C40 C41 H41A 119.4 . . ?
C41 C42 C37 121.9(2) . . ?
C41 C42 H42A 119.0 . . ?
C37 C42 H42A 119.0 . . ?
C1S O1S C4S 108.97(18) . . ?
C1S O1S La1 129.67(14) . . ?
C4S O1S La1 121.35(15) . . ?
O1S C1S C2S 104.8(2) . . ?
O1S C1S H1SA 110.8 . . ?
C2S C1S H1SA 110.8 . . ?
O1S C1S H1SB 110.8 . . ?
C2S C1S H1SB 110.8 . . ?
H1SA C1S H1SB 108.9 . . ?
C3S C2S C1S 101.9(2) . . ?
C3S C2S H2SA 111.4 . . ?
C1S C2S H2SA 111.4 . . ?
C3S C2S H2SB 111.4 . . ?
C1S C2S H2SB 111.4 . . ?
H2SA C2S H2SB 109.2 . . ?
C4S C3S C2S 102.0(2) . . ?
C4S C3S H3SA 111.4 . . ?
C2S C3S H3SA 111.4 . . ?
C4S C3S H3SB 111.4 . . ?
C2S C3S H3SB 111.4 . . ?
H3SA C3S H3SB 109.2 . . ?
O1S C4S C3S 105.4(2) . . ?
O1S C4S H4SA 110.7 . . ?
C3S C4S H4SA 110.7 . . ?
O1S C4S H4SB 110.7 . . ?
C3S C4S H4SB 110.7 . . ?
H4SA C4S H4SB 108.8 . . ?

_refine_diff_density_max         1.131
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.085



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

data_scncarbch2sime3
_database_code_depnum_ccdc_archive 'CCDC 2164447'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2022-04-04 deposited with the CCDC.	2022-05-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H70 N O Sc Si2, C5 H12'
_chemical_formula_sum            'C45 H82 N O Sc Si2'
_chemical_formula_weight         754.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.9924(5)
_cell_length_b                   15.8617(7)
_cell_length_c                   27.3052(12)
_cell_angle_alpha                90
_cell_angle_beta                 93.099(2)
_cell_angle_gamma                90
_cell_volume                     4753.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9855
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      25.35

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.054
_exptl_crystal_F_000             1664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.236
_shelx_estimated_absorpt_T_min   0.961
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus source'
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53000
_diffrn_reflns_av_unetI/netI     0.0780
_diffrn_reflns_av_R_equivalents  0.1048
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.256
_diffrn_reflns_theta_max         25.119
_diffrn_reflns_theta_full        25.119
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8443
_reflns_number_gt                5769
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       APEX4
_computing_cell_refinement       'Saint 8.37a'
_computing_data_reduction        'Saint 8.37a'
_computing_structure_solution    'SHELXT 2018/2'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0392P)²+6.4507P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8443
_refine_ls_number_parameters     550
_refine_ls_number_restraints     182
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0579
_refine_ls_wR_factor_ref         0.1318
_refine_ls_wR_factor_gt          0.1146
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.40646(5) 0.71159(3) 0.81646(2) 0.01470(15) Uani 1 1 d . . . . .
Si1 Si 0.12258(8) 0.82787(6) 0.80017(3) 0.0210(2) Uani 1 1 d . . . . .
Si2 Si 0.41644(9) 0.75647(6) 0.95089(3) 0.0290(2) Uani 1 1 d . . . . .
N1 N 0.5050(2) 0.59702(15) 0.78052(9) 0.0147(5) Uani 1 1 d . . . . .
C1 C 0.4373(2) 0.55455(17) 0.81456(10) 0.0120(6) Uani 1 1 d . . . . .
C2 C 0.4788(2) 0.50866(17) 0.85734(11) 0.0137(6) Uani 1 1 d . . . . .
C3 C 0.3891(3) 0.47787(18) 0.88580(11) 0.0157(7) Uani 1 1 d . . . . .
H3A H 0.414272 0.447766 0.914673 0.019 Uiso 1 1 calc R U . . .
C4 C 0.2611(2) 0.48768(17) 0.87530(10) 0.0139(6) Uani 1 1 d . . . . .
C5 C 0.2229(3) 0.52615(17) 0.83256(10) 0.0144(7) Uani 1 1 d . . . . .
H5A H 0.138474 0.530605 0.823570 0.017 Uiso 1 1 calc R U . . .
C6 C 0.3101(2) 0.55919(18) 0.80192(10) 0.0136(6) Uani 1 1 d . . . . .
C7 C 0.2995(2) 0.59948(17) 0.75483(10) 0.0135(6) Uani 1 1 d . . . . .
C8 C 0.1990(3) 0.61455(17) 0.72189(11) 0.0161(7) Uani 1 1 d . . . . .
H8A H 0.118905 0.601722 0.730972 0.019 Uiso 1 1 calc R U . . .
C9 C 0.2175(3) 0.64769(17) 0.67685(10) 0.0139(6) Uani 1 1 d . . . . .
C10 C 0.3396(3) 0.66541(18) 0.66470(11) 0.0161(7) Uani 1 1 d . . . . .
H10A H 0.351365 0.688217 0.633127 0.019 Uiso 1 1 calc R U . . .
C11 C 0.4416(3) 0.65203(17) 0.69516(11) 0.0148(7) Uani 1 1 d . . . . .
C12 C 0.4206(2) 0.61839(17) 0.74239(11) 0.0132(6) Uani 1 1 d . . . . .
C13 C 0.6144(2) 0.48854(18) 0.86764(11) 0.0167(7) Uani 1 1 d . . . . .
C14 C 0.6571(3) 0.43341(19) 0.82591(11) 0.0220(7) Uani 1 1 d . . . . .
H14A H 0.642104 0.462827 0.794609 0.033 Uiso 1 1 calc R U . . .
H14B H 0.612143 0.380035 0.825213 0.033 Uiso 1 1 calc R U . . .
H14C H 0.744474 0.422051 0.831196 0.033 Uiso 1 1 calc R U . . .
C15 C 0.6900(3) 0.56978(19) 0.87016(12) 0.0247(8) Uani 1 1 d . . . . .
H15A H 0.659340 0.607127 0.895294 0.037 Uiso 1 1 calc R U . . .
H15B H 0.683527 0.598191 0.838258 0.037 Uiso 1 1 calc R U . . .
H15C H 0.775499 0.555964 0.878553 0.037 Uiso 1 1 calc R U . . .
C16 C 0.6375(3) 0.4405(2) 0.91600(11) 0.0225(7) Uani 1 1 d . . . . .
H16A H 0.607970 0.473975 0.943073 0.034 Uiso 1 1 calc R U . . .
H16B H 0.725106 0.430301 0.921660 0.034 Uiso 1 1 calc R U . . .
H16C H 0.594326 0.386423 0.914170 0.034 Uiso 1 1 calc R U . . .
C17 C 0.1736(3) 0.45273(19) 0.91204(11) 0.0182(7) Uani 1 1 d . . . . .
C18 C 0.0399(3) 0.4716(2) 0.89657(12) 0.0224(7) Uani 1 1 d . . . . .
H18A H -0.012916 0.449367 0.921320 0.034 Uiso 1 1 calc R U . . .
H18B H 0.018941 0.444875 0.864880 0.034 Uiso 1 1 calc R U . . .
H18C H 0.028276 0.532730 0.893655 0.034 Uiso 1 1 calc R U . . .
C19 C 0.1891(3) 0.35678(19) 0.91584(12) 0.0240(8) Uani 1 1 d . . . . .
H19A H 0.134996 0.334558 0.940123 0.036 Uiso 1 1 calc R U . . .
H19B H 0.273817 0.343449 0.925991 0.036 Uiso 1 1 calc R U . . .
H19C H 0.168437 0.331039 0.883841 0.036 Uiso 1 1 calc R U . . .
C20 C 0.2018(3) 0.4925(2) 0.96247(11) 0.0264(8) Uani 1 1 d . . . . .
H20A H 0.145200 0.470410 0.985835 0.040 Uiso 1 1 calc R U . . .
H20B H 0.192780 0.553849 0.960040 0.040 Uiso 1 1 calc R U . . .
H20C H 0.285581 0.478709 0.973813 0.040 Uiso 1 1 calc R U . . .
C21 C 0.1150(3) 0.66142(19) 0.63732(11) 0.0172(7) Uani 1 1 d . . . . .
C22 C 0.1212(3) 0.75141(19) 0.61667(12) 0.0221(7) Uani 1 1 d . . . . .
H22A H 0.113345 0.792184 0.643276 0.033 Uiso 1 1 calc R U . . .
H22B H 0.054630 0.759718 0.591776 0.033 Uiso 1 1 calc R U . . .
H22C H 0.199429 0.759681 0.601778 0.033 Uiso 1 1 calc R U . . .
C23 C -0.0110(3) 0.6492(2) 0.65743(12) 0.0235(8) Uani 1 1 d . . . . .
H23A H -0.021047 0.688304 0.684680 0.035 Uiso 1 1 calc R U . . .
H23B H -0.018832 0.591081 0.669090 0.035 Uiso 1 1 calc R U . . .
H23C H -0.073841 0.660230 0.631390 0.035 Uiso 1 1 calc R U . . .
C24 C 0.1302(3) 0.5975(2) 0.59617(11) 0.0253(8) Uani 1 1 d . . . . .
H24A H 0.211512 0.603483 0.583482 0.038 Uiso 1 1 calc R U . . .
H24B H 0.068293 0.607721 0.569669 0.038 Uiso 1 1 calc R U . . .
H24C H 0.120698 0.540295 0.608982 0.038 Uiso 1 1 calc R U . . .
C25 C 0.5713(3) 0.66592(19) 0.67743(11) 0.0201(7) Uani 1 1 d . . . . .
C26 C 0.6399(3) 0.5813(2) 0.67936(13) 0.0304(9) Uani 1 1 d . . . . .
H26A H 0.640935 0.558613 0.712763 0.046 Uiso 1 1 calc R U . . .
H26B H 0.723719 0.590060 0.669912 0.046 Uiso 1 1 calc R U . . .
H26C H 0.598742 0.541376 0.656644 0.046 Uiso 1 1 calc R U . . .
C27 C 0.6399(3) 0.7294(2) 0.71044(12) 0.0310(9) Uani 1 1 d . . . . .
H27A H 0.597138 0.783631 0.708897 0.046 Uiso 1 1 calc R U . . .
H27B H 0.722586 0.736768 0.699344 0.046 Uiso 1 1 calc R U . . .
H27C H 0.644234 0.708695 0.744297 0.046 Uiso 1 1 calc R U . . .
C28 C 0.5700(3) 0.6979(2) 0.62460(12) 0.0298(8) Uani 1 1 d . . . . .
H28A H 0.530239 0.753222 0.622521 0.045 Uiso 1 1 calc R U . . .
H28B H 0.525115 0.658111 0.602962 0.045 Uiso 1 1 calc R U . . .
H28C H 0.653859 0.703040 0.614450 0.045 Uiso 1 1 calc R U . . .
C29 C 0.2750(3) 0.80103(18) 0.78015(12) 0.0193(7) Uani 1 1 d . . . . .
H29A H 0.319009 0.855280 0.778272 0.023 Uiso 1 1 calc R U . . .
H29B H 0.262161 0.780810 0.745954 0.023 Uiso 1 1 calc R U . . .
C30 C 0.1356(3) 0.8941(2) 0.85682(13) 0.0309(8) Uani 1 1 d . . . . .
H30A H 0.173324 0.861030 0.883880 0.046 Uiso 1 1 calc R U . . .
H30B H 0.054267 0.912404 0.865356 0.046 Uiso 1 1 calc R U . . .
H30C H 0.186037 0.943654 0.850913 0.046 Uiso 1 1 calc R U . . .
C31 C 0.0300(3) 0.7319(2) 0.81313(12) 0.0270(8) Uani 1 1 d . . . . .
H31A H 0.076956 0.694759 0.835756 0.040 Uiso 1 1 calc R U . . .
H31B H 0.009911 0.701744 0.782411 0.040 Uiso 1 1 calc R U . . .
H31C H -0.045390 0.748930 0.827999 0.040 Uiso 1 1 calc R U . . .
C32 C 0.0337(3) 0.8919(2) 0.75266(13) 0.0369(9) Uani 1 1 d . . . . .
H32A H 0.081094 0.941726 0.744305 0.055 Uiso 1 1 calc R U . . .
H32B H -0.043510 0.909780 0.765712 0.055 Uiso 1 1 calc R U . . .
H32C H 0.017177 0.857647 0.723184 0.055 Uiso 1 1 calc R U . . .
C33 C 0.3574(3) 0.70891(18) 0.89341(10) 0.0164(7) Uani 1 1 d . . . . .
H33A H 0.270755 0.726193 0.891450 0.020 Uiso 1 1 calc R U . . .
H33B H 0.356514 0.647927 0.901119 0.020 Uiso 1 1 calc R U . . .
C34 C 0.3001(3) 0.7667(3) 0.99811(13) 0.0445(10) Uani 1 1 d . . . . .
H34A H 0.266573 0.710995 1.005063 0.067 Uiso 1 1 calc R U . . .
H34B H 0.234361 0.804023 0.985734 0.067 Uiso 1 1 calc R U . . .
H34C H 0.338464 0.790470 1.028271 0.067 Uiso 1 1 calc R U . . .
C35 C 0.4743(4) 0.8661(3) 0.94075(16) 0.0542(12) Uani 1 1 d . . . . .
H35A H 0.414180 0.897626 0.920234 0.081 Uiso 1 1 calc R U . . .
H35B H 0.551262 0.863315 0.924300 0.081 Uiso 1 1 calc R U . . .
H35C H 0.487677 0.894634 0.972421 0.081 Uiso 1 1 calc R U . . .
C36 C 0.5418(4) 0.6920(3) 0.98070(14) 0.0558(13) Uani 1 1 d . . . . .
H36A H 0.514834 0.633352 0.983409 0.084 Uiso 1 1 calc R U . . .
H36B H 0.563062 0.714385 1.013500 0.084 Uiso 1 1 calc R U . . .
H36C H 0.613381 0.694329 0.960835 0.084 Uiso 1 1 calc R U . . .
O1 O 0.55716(17) 0.79917(12) 0.81992(8) 0.0208(5) Uani 1 1 d D . . . .
C37 C 0.6793(2) 0.78434(19) 0.84239(13) 0.0269(8) Uani 1 1 d D . . . .
H37A H 0.725709 0.746098 0.821652 0.032 Uiso 0.596(8) 1 calc R U P A 1
H37B H 0.673944 0.758273 0.875150 0.032 Uiso 0.596(8) 1 calc R U P A 1
H37C H 0.718057 0.734012 0.828497 0.032 Uiso 0.404(8) 1 calc R U P A 2
H37D H 0.678312 0.778591 0.878471 0.032 Uiso 0.404(8) 1 calc R U P A 2
C38 C 0.7416(8) 0.8696(4) 0.8469(3) 0.030(3) Uani 0.596(8) 1 d D . P A 1
H38A H 0.717260 0.901126 0.876083 0.036 Uiso 0.596(8) 1 calc R U P A 1
H38B H 0.831485 0.864508 0.847720 0.036 Uiso 0.596(8) 1 calc R U P A 1
C39 C 0.6911(5) 0.9093(4) 0.7997(3) 0.036(2) Uani 0.596(8) 1 d D . P A 1
H39A H 0.733738 0.887780 0.771190 0.043 Uiso 0.596(8) 1 calc R U P A 1
H39B H 0.699015 0.971468 0.800876 0.043 Uiso 0.596(8) 1 calc R U P A 1
C40 C 0.5585(5) 0.8830(3) 0.7967(3) 0.026(2) Uani 0.596(8) 1 d D . P A 1
H40A H 0.508509 0.923441 0.814592 0.031 Uiso 0.596(8) 1 calc R U P A 1
H40B H 0.526606 0.879996 0.762183 0.031 Uiso 0.596(8) 1 calc R U P A 1
C38* C 0.7410(10) 0.8654(4) 0.8275(5) 0.029(4) Uani 0.404(8) 1 d D . P A 2
H38C H 0.818050 0.874523 0.847299 0.035 Uiso 0.404(8) 1 calc R U P A 2
H38D H 0.758508 0.864451 0.792352 0.035 Uiso 0.404(8) 1 calc R U P A 2
C39* C 0.6485(7) 0.9331(5) 0.8378(4) 0.034(3) Uani 0.404(8) 1 d D . P A 2
H39C H 0.665207 0.986316 0.820494 0.040 Uiso 0.404(8) 1 calc R U P A 2
H39D H 0.644865 0.944249 0.873387 0.040 Uiso 0.404(8) 1 calc R U P A 2
C40* C 0.5335(8) 0.8906(3) 0.8169(5) 0.026(3) Uani 0.404(8) 1 d D . P A 2
H40C H 0.463044 0.905793 0.836250 0.031 Uiso 0.404(8) 1 calc R U P A 2
H40D H 0.515805 0.907926 0.782437 0.031 Uiso 0.404(8) 1 calc R U P A 2
C1S C 0.0319(7) 0.2013(5) 0.5415(3) 0.051(2) Uani 0.72(2) 1 d D U P B 1
H1SA H 0.107237 0.168518 0.546149 0.076 Uiso 0.72(2) 1 calc R U P B 1
H1SB H -0.006908 0.188704 0.509138 0.076 Uiso 0.72(2) 1 calc R U P B 1
H1SC H -0.023616 0.186360 0.566981 0.076 Uiso 0.72(2) 1 calc R U P B 1
C2S C 0.0609(7) 0.2930(5) 0.5447(3) 0.052(2) Uani 0.72(2) 1 d D U P B 1
H2SA H -0.016796 0.324554 0.544303 0.063 Uiso 0.72(2) 1 calc R U P B 1
H2SB H 0.104407 0.303691 0.576786 0.063 Uiso 0.72(2) 1 calc R U P B 1
C3S C 0.1355(7) 0.3282(4) 0.5057(3) 0.0326(17) Uani 0.72(2) 1 d D U P B 1
H3SA H 0.092383 0.317879 0.473484 0.039 Uiso 0.72(2) 1 calc R U P B 1
H3SB H 0.213745 0.297269 0.506092 0.039 Uiso 0.72(2) 1 calc R U P B 1
C4S C 0.1620(7) 0.4201(4) 0.5103(3) 0.050(2) Uani 0.72(2) 1 d D U P B 1
H4SA H 0.083850 0.450383 0.512860 0.060 Uiso 0.72(2) 1 calc R U P B 1
H4SB H 0.210996 0.429531 0.541265 0.060 Uiso 0.72(2) 1 calc R U P B 1
C5S C 0.2276(10) 0.4581(5) 0.4695(3) 0.062(2) Uani 0.72(2) 1 d D U P B 1
H5SA H 0.248504 0.516731 0.477605 0.093 Uiso 0.72(2) 1 calc R U P B 1
H5SB H 0.175332 0.456559 0.439297 0.093 Uiso 0.72(2) 1 calc R U P B 1
H5SC H 0.302362 0.426134 0.464757 0.093 Uiso 0.72(2) 1 calc R U P B 1
C1S* C 0.050(2) 0.2307(18) 0.5474(11) 0.094(7) Uani 0.28(2) 1 d D U P B 2
H1SD H 0.023567 0.225944 0.580974 0.142 Uiso 0.28(2) 1 calc R U P B 2
H1SE H 0.131862 0.206001 0.545838 0.142 Uiso 0.28(2) 1 calc R U P B 2
H1SF H -0.006745 0.200475 0.524928 0.142 Uiso 0.28(2) 1 calc R U P B 2
C2S* C 0.0544(18) 0.3214(14) 0.5331(10) 0.074(6) Uani 0.28(2) 1 d D U P B 2
H2SC H -0.021269 0.335213 0.513417 0.089 Uiso 0.28(2) 1 calc R U P B 2
H2SD H 0.055806 0.356269 0.563198 0.089 Uiso 0.28(2) 1 calc R U P B 2
C3S* C 0.161(2) 0.3449(12) 0.5044(11) 0.063(6) Uani 0.28(2) 1 d D U P B 2
H3SC H 0.153232 0.315362 0.472466 0.076 Uiso 0.28(2) 1 calc R U P B 2
H3SD H 0.235644 0.324059 0.522160 0.076 Uiso 0.28(2) 1 calc R U P B 2
C4S* C 0.1755(19) 0.4368(11) 0.4950(10) 0.053(5) Uani 0.28(2) 1 d D U P B 2
H4SC H 0.096722 0.459766 0.481694 0.064 Uiso 0.28(2) 1 calc R U P B 2
H4SD H 0.195986 0.465529 0.526557 0.064 Uiso 0.28(2) 1 calc R U P B 2
C5S* C 0.271(2) 0.4566(11) 0.4602(8) 0.061(5) Uani 0.28(2) 1 d D U P B 2
H5SD H 0.280272 0.517931 0.457720 0.092 Uiso 0.28(2) 1 calc R U P B 2
H5SE H 0.247479 0.433386 0.427864 0.092 Uiso 0.28(2) 1 calc R U P B 2
H5SF H 0.348702 0.431711 0.472239 0.092 Uiso 0.28(2) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 O1 2.160(2) . ?
Sc1 C33 2.198(3) . ?
Sc1 C29 2.220(3) . ?
Sc1 N1 2.357(2) . ?
Sc1 C1 2.515(3) . ?
Sc1 C12 2.517(3) . ?
Sc1 C6 2.660(3) . ?
Sc1 C7 2.676(3) . ?
Si1 C29 1.840(3) . ?
Si1 C30 1.869(3) . ?
Si1 C31 1.876(3) . ?
Si1 C32 1.879(3) . ?
Si2 C33 1.828(3) . ?
Si2 C36 1.868(4) . ?
Si2 C34 1.872(3) . ?
Si2 C35 1.877(4) . ?
N1 C1 1.395(4) . ?
N1 C12 1.398(4) . ?
C1 C6 1.424(4) . ?
C1 C2 1.430(4) . ?
C2 C3 1.378(4) . ?
C2 C13 1.535(4) . ?
C3 C4 1.429(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.363(4) . ?
C4 C17 1.531(4) . ?
C5 C6 1.407(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.435(4) . ?
C7 C8 1.407(4) . ?
C7 C12 1.423(4) . ?
C8 C9 1.363(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.428(4) . ?
C9 C21 1.533(4) . ?
C10 C11 1.376(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.426(4) . ?
C11 C25 1.546(4) . ?
C13 C14 1.530(4) . ?
C13 C15 1.533(4) . ?
C13 C16 1.534(4) . ?
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 . ?
C17 C20 1.531(4) . ?
C17 C19 1.534(4) . ?
C17 C18 1.537(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C24 1.530(4) . ?
C21 C23 1.530(4) . ?
C21 C22 1.538(4) . ?
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 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.524(4) . ?
C25 C28 1.529(4) . ?
C25 C26 1.539(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
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 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O1 C37 1.465(3) . ?
O1 C40 1.473(4) . ?
O1 C40* 1.475(4) . ?
C37 C38 1.519(5) . ?
C37 C38* 1.520(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 H37C 0.9900 . ?
C37 H37D 0.9900 . ?
C38 C39 1.513(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.514(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C38* C39* 1.515(6) . ?
C38* H38C 0.9900 . ?
C38* H38D 0.9900 . ?
C39* C40* 1.517(6) . ?
C39* H39C 0.9900 . ?
C39* H39D 0.9900 . ?
C40* H40C 0.9900 . ?
C40* H40D 0.9900 . ?
C1S C2S 1.491(5) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S C3S 1.487(5) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.490(5) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S C5S 1.487(5) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
C1S* C2S* 1.493(6) . ?
C1S* H1SD 0.9800 . ?
C1S* H1SE 0.9800 . ?
C1S* H1SF 0.9800 . ?
C2S* C3S* 1.488(6) . ?
C2S* H2SC 0.9900 . ?
C2S* H2SD 0.9900 . ?
C3S* C4S* 1.490(6) . ?
C3S* H3SC 0.9900 . ?
C3S* H3SD 0.9900 . ?
C4S* C5S* 1.488(6) . ?
C4S* H4SC 0.9900 . ?
C4S* H4SD 0.9900 . ?
C5S* H5SD 0.9800 . ?
C5S* H5SE 0.9800 . ?
C5S* H5SF 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sc1 C33 101.41(10) . . ?
O1 Sc1 C29 95.04(9) . . ?
C33 Sc1 C29 104.59(11) . . ?
O1 Sc1 N1 98.35(8) . . ?
C33 Sc1 N1 121.68(10) . . ?
C29 Sc1 N1 127.56(10) . . ?
O1 Sc1 C1 122.27(8) . . ?
C33 Sc1 C1 92.34(10) . . ?
C29 Sc1 C1 135.15(11) . . ?
N1 Sc1 C1 33.08(8) . . ?
O1 Sc1 C12 109.41(9) . . ?
C33 Sc1 C12 141.81(10) . . ?
C29 Sc1 C12 94.79(11) . . ?
N1 Sc1 C12 33.14(8) . . ?
C1 Sc1 C12 52.22(9) . . ?
O1 Sc1 C6 152.76(8) . . ?
C33 Sc1 C6 90.50(10) . . ?
C29 Sc1 C6 105.64(10) . . ?
N1 Sc1 C6 54.94(8) . . ?
C1 Sc1 C6 31.79(8) . . ?
C12 Sc1 C6 52.25(9) . . ?
O1 Sc1 C7 139.87(8) . . ?
C33 Sc1 C7 117.79(10) . . ?
C29 Sc1 C7 83.72(10) . . ?
N1 Sc1 C7 54.69(8) . . ?
C1 Sc1 C7 51.98(9) . . ?
C12 Sc1 C7 31.63(8) . . ?
C6 Sc1 C7 31.20(8) . . ?
C29 Si1 C30 110.23(15) . . ?
C29 Si1 C31 112.36(14) . . ?
C30 Si1 C31 108.56(15) . . ?
C29 Si1 C32 111.57(15) . . ?
C30 Si1 C32 106.32(17) . . ?
C31 Si1 C32 107.57(16) . . ?
C33 Si2 C36 111.55(17) . . ?
C33 Si2 C34 113.78(16) . . ?
C36 Si2 C34 105.24(18) . . ?
C33 Si2 C35 111.29(17) . . ?
C36 Si2 C35 108.9(2) . . ?
C34 Si2 C35 105.71(19) . . ?
C1 N1 C12 104.9(2) . . ?
C1 N1 Sc1 79.69(15) . . ?
C12 N1 Sc1 79.72(15) . . ?
N1 C1 C6 111.5(2) . . ?
N1 C1 C2 129.2(2) . . ?
C6 C1 C2 119.3(2) . . ?
N1 C1 Sc1 67.23(14) . . ?
C6 C1 Sc1 79.75(16) . . ?
C2 C1 Sc1 121.65(19) . . ?
C3 C2 C1 115.8(3) . . ?
C3 C2 C13 122.7(3) . . ?
C1 C2 C13 121.3(2) . . ?
C2 C3 C4 125.1(3) . . ?
C2 C3 H3A 117.4 . . ?
C4 C3 H3A 117.4 . . ?
C5 C4 C3 118.4(3) . . ?
C5 C4 C17 123.2(3) . . ?
C3 C4 C17 118.4(3) . . ?
C4 C5 C6 119.2(3) . . ?
C4 C5 H5A 120.4 . . ?
C6 C5 H5A 120.4 . . ?
C5 C6 C1 121.9(3) . . ?
C5 C6 C7 132.4(3) . . ?
C1 C6 C7 105.7(2) . . ?
C5 C6 Sc1 121.89(19) . . ?
C1 C6 Sc1 68.46(15) . . ?
C7 C6 Sc1 75.00(16) . . ?
C8 C7 C12 121.6(3) . . ?
C8 C7 C6 132.2(3) . . ?
C12 C7 C6 106.0(2) . . ?
C8 C7 Sc1 126.32(19) . . ?
C12 C7 Sc1 68.00(15) . . ?
C6 C7 Sc1 73.80(16) . . ?
C9 C8 C7 119.5(3) . . ?
C9 C8 H8A 120.3 . . ?
C7 C8 H8A 120.3 . . ?
C8 C9 C10 118.3(3) . . ?
C8 C9 C21 123.4(3) . . ?
C10 C9 C21 118.2(2) . . ?
C11 C10 C9 125.1(3) . . ?
C11 C10 H10A 117.5 . . ?
C9 C10 H10A 117.5 . . ?
C10 C11 C12 116.0(2) . . ?
C10 C11 C25 121.6(3) . . ?
C12 C11 C25 122.2(3) . . ?
N1 C12 C7 111.3(2) . . ?
N1 C12 C11 129.1(2) . . ?
C7 C12 C11 119.6(3) . . ?
N1 C12 Sc1 67.13(15) . . ?
C7 C12 Sc1 80.37(17) . . ?
C11 C12 Sc1 121.81(19) . . ?
C14 C13 C15 109.0(2) . . ?
C14 C13 C16 108.3(2) . . ?
C15 C13 C16 108.3(2) . . ?
C14 C13 C2 108.5(2) . . ?
C15 C13 C2 110.6(2) . . ?
C16 C13 C2 112.0(2) . . ?
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 . . ?
C4 C17 C20 109.7(2) . . ?
C4 C17 C19 109.4(2) . . ?
C20 C17 C19 109.4(3) . . ?
C4 C17 C18 112.0(2) . . ?
C20 C17 C18 108.1(2) . . ?
C19 C17 C18 108.2(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 C21 C23 108.4(3) . . ?
C24 C21 C9 108.5(2) . . ?
C23 C21 C9 112.0(2) . . ?
C24 C21 C22 109.7(2) . . ?
C23 C21 C22 108.0(2) . . ?
C9 C21 C22 110.2(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C28 108.5(3) . . ?
C27 C25 C26 109.3(3) . . ?
C28 C25 C26 107.6(3) . . ?
C27 C25 C11 110.1(2) . . ?
C28 C25 C11 112.4(2) . . ?
C26 C25 C11 108.9(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C29 Sc1 126.61(16) . . ?
Si1 C29 H29A 105.7 . . ?
Sc1 C29 H29A 105.7 . . ?
Si1 C29 H29B 105.7 . . ?
Sc1 C29 H29B 105.7 . . ?
H29A C29 H29B 106.1 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C33 Sc1 135.94(16) . . ?
Si2 C33 H33A 103.2 . . ?
Sc1 C33 H33A 103.2 . . ?
Si2 C33 H33B 103.2 . . ?
Sc1 C33 H33B 103.2 . . ?
H33A C33 H33B 105.2 . . ?
Si2 C34 H34A 109.5 . . ?
Si2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si2 C35 H35A 109.5 . . ?
Si2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si2 C36 H36A 109.5 . . ?
Si2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 O1 C40 107.1(3) . . ?
C37 O1 C40* 109.7(4) . . ?
C37 O1 Sc1 126.75(16) . . ?
C40 O1 Sc1 126.0(3) . . ?
C40* O1 Sc1 119.8(4) . . ?
O1 C37 C38 106.9(4) . . ?
O1 C37 C38* 99.5(5) . . ?
O1 C37 H37A 110.3 . . ?
C38 C37 H37A 110.3 . . ?
O1 C37 H37B 110.3 . . ?
C38 C37 H37B 110.3 . . ?
H37A C37 H37B 108.6 . . ?
O1 C37 H37C 111.9 . . ?
C38* C37 H37C 111.9 . . ?
O1 C37 H37D 111.9 . . ?
C38* C37 H37D 111.9 . . ?
H37C C37 H37D 109.6 . . ?
C39 C38 C37 99.1(5) . . ?
C39 C38 H38A 111.9 . . ?
C37 C38 H38A 111.9 . . ?
C39 C38 H38B 111.9 . . ?
C37 C38 H38B 111.9 . . ?
H38A C38 H38B 109.6 . . ?
C38 C39 C40 103.8(5) . . ?
C38 C39 H39A 111.0 . . ?
C40 C39 H39A 111.0 . . ?
C38 C39 H39B 111.0 . . ?
C40 C39 H39B 111.0 . . ?
H39A C39 H39B 109.0 . . ?
O1 C40 C39 105.0(4) . . ?
O1 C40 H40A 110.8 . . ?
C39 C40 H40A 110.8 . . ?
O1 C40 H40B 110.8 . . ?
C39 C40 H40B 110.8 . . ?
H40A C40 H40B 108.8 . . ?
C39* C38* C37 103.7(6) . . ?
C39* C38* H38C 111.0 . . ?
C37 C38* H38C 111.0 . . ?
C39* C38* H38D 111.0 . . ?
C37 C38* H38D 111.0 . . ?
H38C C38* H38D 109.0 . . ?
C38* C39* C40* 99.8(7) . . ?
C38* C39* H39C 111.8 . . ?
C40* C39* H39C 111.8 . . ?
C38* C39* H39D 111.8 . . ?
C40* C39* H39D 111.8 . . ?
H39C C39* H39D 109.5 . . ?
O1 C40* C39* 106.0(5) . . ?
O1 C40* H40C 110.5 . . ?
C39* C40* H40C 110.5 . . ?
O1 C40* H40D 110.5 . . ?
C39* C40* H40D 110.5 . . ?
H40C C40* H40D 108.7 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C3S C2S C1S 116.7(5) . . ?
C3S C2S H2SA 108.1 . . ?
C1S C2S H2SA 108.1 . . ?
C3S C2S H2SB 108.1 . . ?
C1S C2S H2SB 108.1 . . ?
H2SA C2S H2SB 107.3 . . ?
C2S C3S C4S 114.9(5) . . ?
C2S C3S H3SA 108.6 . . ?
C4S C3S H3SA 108.6 . . ?
C2S C3S H3SB 108.6 . . ?
C4S C3S H3SB 108.6 . . ?
H3SA C3S H3SB 107.5 . . ?
C5S C4S C3S 115.8(5) . . ?
C5S C4S H4SA 108.3 . . ?
C3S C4S H4SA 108.3 . . ?
C5S C4S H4SB 108.3 . . ?
C3S C4S H4SB 108.3 . . ?
H4SA C4S H4SB 107.4 . . ?
C4S C5S H5SA 109.5 . . ?
C4S C5S H5SB 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
C4S C5S H5SC 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
C2S* C1S* H1SD 109.5 . . ?
C2S* C1S* H1SE 109.5 . . ?
H1SD C1S* H1SE 109.5 . . ?
C2S* C1S* H1SF 109.5 . . ?
H1SD C1S* H1SF 109.5 . . ?
H1SE C1S* H1SF 109.5 . . ?
C3S* C2S* C1S* 114.5(9) . . ?
C3S* C2S* H2SC 108.6 . . ?
C1S* C2S* H2SC 108.6 . . ?
C3S* C2S* H2SD 108.6 . . ?
C1S* C2S* H2SD 108.6 . . ?
H2SC C2S* H2SD 107.6 . . ?
C2S* C3S* C4S* 115.6(9) . . ?
C2S* C3S* H3SC 108.4 . . ?
C4S* C3S* H3SC 108.4 . . ?
C2S* C3S* H3SD 108.4 . . ?
C4S* C3S* H3SD 108.4 . . ?
H3SC C3S* H3SD 107.4 . . ?
C5S* C4S* C3S* 113.9(8) . . ?
C5S* C4S* H4SC 108.8 . . ?
C3S* C4S* H4SC 108.8 . . ?
C5S* C4S* H4SD 108.8 . . ?
C3S* C4S* H4SD 108.8 . . ?
H4SC C4S* H4SD 107.7 . . ?
C4S* C5S* H5SD 109.5 . . ?
C4S* C5S* H5SE 109.5 . . ?
H5SD C5S* H5SE 109.5 . . ?
C4S* C5S* H5SF 109.5 . . ?
H5SD C5S* H5SF 109.5 . . ?
H5SE C5S* H5SF 109.5 . . ?

_refine_diff_density_max         0.413
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.063



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

data_C52H70N3Y
_database_code_depnum_ccdc_archive 'CCDC 2164446'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2022-04-04 deposited with the CCDC.	2022-05-19 downloaded from the CCDC.
;

_vrf_RINTA01_C52H70N3Y           
;
RESPONSE:
The high values of the R-factors, low ratio observed / unique
reflections, and resulted low bond precision are caused by the
low reflectivity of the crystal samples available for the study.

Still, the data collected quality is sufficient to confidently
confirm the molecular and crystal structure of the compound.
;

_vrf_PLAT020_C52H70N3Y           
;
RESPONSE:
The high values of the R-factors, low ratio observed / unique
reflections, and resulted low bond precision are caused by the
low reflectivity of the crystal samples available for the study.

Still, the data collected quality is sufficient to confidently
confirm the molecular and crystal structure of the compound.
;

_vrf_PLAT026_C52H70N3Y           
;
RESPONSE:
The high values of the R-factors, low ratio observed / unique
reflections, and resulted low bond precision are caused by the
low reflectivity of the crystal samples available for the study.

Still, the data collected quality is sufficient to confidently
confirm the molecular and crystal structure of the compound.
;

_vrf_PLAT341_C52H70N3Y           
;
RESPONSE:
The high values of the R-factors, low ratio observed / unique
reflections, and resulted low bond precision are caused by the
low reflectivity of the crystal samples available for the study.

Still, the data collected quality is sufficient to confidently
confirm the molecular and crystal structure of the compound.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H64 N3 Y, C7 H8'
_chemical_formula_sum            'C53 H72 N3 Y'
_chemical_formula_weight         840.04

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

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

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

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

_cell_length_a                   21.112(13)
_cell_length_b                   12.629(8)
_cell_length_c                   18.607(11)
_cell_angle_alpha                90
_cell_angle_beta                 107.171(10)
_cell_angle_gamma                90
_cell_volume                     4740(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    1018
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      17.86

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_F_000             1800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.267
_shelx_estimated_absorpt_T_min   0.884
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.320
_exptl_absorpt_correction_T_max  0.433
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II (CCD)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60951
_diffrn_reflns_av_unetI/netI     0.2550
_diffrn_reflns_av_R_equivalents  0.4026
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_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         1.902
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9335
_reflns_number_gt                4041
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       APEX
_computing_cell_refinement       Saint
_computing_data_reduction        Saint
_computing_structure_solution    'SHELXT 2018/2'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0293P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9335
_refine_ls_number_parameters     572
_refine_ls_number_restraints     699
_refine_ls_R_factor_all          0.2129
_refine_ls_R_factor_gt           0.0806
_refine_ls_wR_factor_ref         0.1616
_refine_ls_wR_factor_gt          0.1258
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.19017(3) 0.53680(5) 0.37378(4) 0.02280(17) Uani 1 1 d . . . . .
N1 N 0.2389(3) 0.5046(4) 0.5140(3) 0.0232(13) Uani 1 1 d . . . . .
N2 N 0.2161(3) 0.4837(4) 0.2513(3) 0.0262(12) Uani 1 1 d . . . . .
N3 N 0.0921(3) 0.6684(4) 0.3556(3) 0.0238(12) Uani 1 1 d . . . . .
C1 C 0.2943(3) 0.5418(5) 0.4969(3) 0.0227(13) Uani 1 1 d . . . . .
C2 C 0.3309(3) 0.6367(5) 0.5234(4) 0.0288(16) Uani 1 1 d . . . . .
C3 C 0.3801(3) 0.6608(5) 0.4911(4) 0.0313(16) Uani 1 1 d . . . . .
H3 H 0.402519 0.726422 0.504493 0.038 Uiso 1 1 calc R U . . .
C4 C 0.4000(3) 0.5960(5) 0.4397(4) 0.0311(16) Uani 1 1 d . . . . .
C5 C 0.3695(3) 0.4993(5) 0.4223(4) 0.0290(16) Uani 1 1 d . . . . .
H5 H 0.383380 0.452050 0.390100 0.035 Uiso 1 1 calc R U . . .
C6 C 0.3180(3) 0.4697(5) 0.4517(3) 0.0244(13) Uani 1 1 d . . . . .
C7 C 0.2767(3) 0.3764(5) 0.4469(4) 0.0262(15) Uani 1 1 d . . . . .
C8 C 0.2757(4) 0.2755(5) 0.4150(4) 0.0307(17) Uani 1 1 d . . . . .
H8 H 0.307096 0.258378 0.389312 0.037 Uiso 1 1 calc R U . . .
C9 C 0.2294(4) 0.2007(5) 0.4206(4) 0.0319(17) Uani 1 1 d . . . . .
C10 C 0.1848(3) 0.2286(5) 0.4606(3) 0.0276(16) Uani 1 1 d . . . . .
H10 H 0.153143 0.177009 0.464205 0.033 Uiso 1 1 calc R U . . .
C11 C 0.1834(3) 0.3262(5) 0.4955(3) 0.0239(15) Uani 1 1 d . . . . .
C12 C 0.2303(3) 0.4012(5) 0.4868(3) 0.0210(14) Uani 1 1 d . . . . .
C13 C 0.3196(4) 0.7018(5) 0.5887(4) 0.0317(16) Uani 1 1 d . . . . .
C14 C 0.3355(4) 0.6284(5) 0.6572(4) 0.0389(19) Uani 1 1 d . . . . .
H14A H 0.306955 0.565692 0.645440 0.058 Uiso 1 1 calc R U . . .
H14B H 0.327638 0.665990 0.699911 0.058 Uiso 1 1 calc R U . . .
H14C H 0.382046 0.606592 0.670251 0.058 Uiso 1 1 calc R U . . .
C15 C 0.2480(3) 0.7415(5) 0.5705(4) 0.0314(17) Uani 1 1 d . . . . .
H15A H 0.240307 0.796581 0.531779 0.047 Uiso 1 1 calc R U . . .
H15B H 0.240487 0.770849 0.616055 0.047 Uiso 1 1 calc R U . . .
H15C H 0.217416 0.682432 0.552020 0.047 Uiso 1 1 calc R U . . .
C16 C 0.3650(4) 0.7991(5) 0.6080(4) 0.044(2) Uani 1 1 d . . . . .
H16A H 0.411111 0.775988 0.628521 0.066 Uiso 1 1 calc R U . . .
H16B H 0.352529 0.842438 0.645369 0.066 Uiso 1 1 calc R U . . .
H16C H 0.360266 0.840988 0.562369 0.066 Uiso 1 1 calc R U . . .
C17 C 0.4523(4) 0.6396(6) 0.4053(4) 0.0399(18) Uani 1 1 d . . . . .
C18 C 0.4220(4) 0.7274(6) 0.3500(4) 0.047(2) Uani 1 1 d . . . . .
H18A H 0.386258 0.698153 0.308336 0.070 Uiso 1 1 calc R U . . .
H18B H 0.456120 0.758172 0.330311 0.070 Uiso 1 1 calc R U . . .
H18C H 0.404020 0.782346 0.375614 0.070 Uiso 1 1 calc R U . . .
C19 C 0.5122(4) 0.6834(6) 0.4666(4) 0.055(2) Uani 1 1 d . . . . .
H19A H 0.498142 0.743301 0.491659 0.082 Uiso 1 1 calc R U . . .
H19B H 0.546005 0.707109 0.443648 0.082 Uiso 1 1 calc R U . . .
H19C H 0.530727 0.627772 0.503517 0.082 Uiso 1 1 calc R U . . .
C20 C 0.4784(4) 0.5557(6) 0.3639(5) 0.076(3) Uani 1 1 d . . . . .
H20A H 0.502888 0.502412 0.399710 0.115 Uiso 1 1 calc R U . . .
H20B H 0.508138 0.588345 0.338515 0.115 Uiso 1 1 calc R U . . .
H20C H 0.441298 0.521805 0.326485 0.115 Uiso 1 1 calc R U . . .
C21 C 0.2238(4) 0.0894(5) 0.3847(4) 0.0439(19) Uani 1 1 d . . . . .
C22 C 0.2734(4) 0.0704(5) 0.3420(5) 0.060(3) Uani 1 1 d . . . . .
H22A H 0.268735 0.125505 0.303669 0.090 Uiso 1 1 calc R U . . .
H22B H 0.265367 0.000863 0.317609 0.090 Uiso 1 1 calc R U . . .
H22C H 0.318378 0.072534 0.376941 0.090 Uiso 1 1 calc R U . . .
C23 C 0.2337(5) 0.0050(5) 0.4468(5) 0.066(3) Uani 1 1 d . . . . .
H23A H 0.277734 0.013241 0.483063 0.100 Uiso 1 1 calc R U . . .
H23B H 0.229826 -0.065753 0.424291 0.100 Uiso 1 1 calc R U . . .
H23C H 0.199740 0.013775 0.472693 0.100 Uiso 1 1 calc R U . . .
C24 C 0.1544(4) 0.0786(6) 0.3291(4) 0.057(2) Uani 1 1 d . . . . .
H24A H 0.121218 0.083531 0.356319 0.085 Uiso 1 1 calc R U . . .
H24B H 0.150444 0.009800 0.303746 0.085 Uiso 1 1 calc R U . . .
H24C H 0.147083 0.135374 0.291683 0.085 Uiso 1 1 calc R U . . .
C25 C 0.1348(3) 0.3500(5) 0.5401(4) 0.0258(15) Uani 1 1 d . . . . .
C26 C 0.1740(3) 0.3768(5) 0.6222(3) 0.0334(18) Uani 1 1 d . . . . .
H26A H 0.201693 0.316190 0.644955 0.050 Uiso 1 1 calc R U . . .
H26B H 0.142961 0.392610 0.650837 0.050 Uiso 1 1 calc R U . . .
H26C H 0.202265 0.438567 0.622837 0.050 Uiso 1 1 calc R U . . .
C27 C 0.0903(3) 0.2545(5) 0.5427(4) 0.0376(19) Uani 1 1 d . . . . .
H27A H 0.061953 0.271627 0.574391 0.056 Uiso 1 1 calc R U . . .
H27B H 0.118013 0.193179 0.563691 0.056 Uiso 1 1 calc R U . . .
H27C H 0.062527 0.237960 0.491669 0.056 Uiso 1 1 calc R U . . .
C28 C 0.0907(3) 0.4428(5) 0.5051(4) 0.0311(17) Uani 1 1 d . . . . .
H28A H 0.118331 0.504694 0.503672 0.047 Uiso 1 1 calc R U . . .
H28B H 0.060999 0.459277 0.535301 0.047 Uiso 1 1 calc R U . . .
H28C H 0.064420 0.424362 0.453852 0.047 Uiso 1 1 calc R U . . .
C29 C 0.1120(3) 0.4072(5) 0.3027(3) 0.0269(16) Uani 1 1 d . . . . .
H29A H 0.132229 0.335871 0.306173 0.032 Uiso 1 1 calc R U . . .
H29B H 0.071721 0.403683 0.319395 0.032 Uiso 1 1 calc R U . . .
C30 C 0.0976(3) 0.4510(5) 0.2263(3) 0.0275(14) Uani 1 1 d . . . . .
C31 C 0.0335(3) 0.4647(5) 0.1785(3) 0.0313(15) Uani 1 1 d . . . . .
H31 H -0.002421 0.437819 0.194050 0.038 Uiso 1 1 calc R U . . .
C32 C 0.0192(4) 0.5158(5) 0.1093(4) 0.0393(18) Uani 1 1 d . . . . .
H32 H -0.025302 0.522537 0.078471 0.047 Uiso 1 1 calc R U . . .
C33 C 0.0703(4) 0.5564(5) 0.0862(4) 0.0381(18) Uani 1 1 d . . . . .
H33 H 0.061306 0.592067 0.039331 0.046 Uiso 1 1 calc R U . . .
C34 C 0.1353(3) 0.5451(5) 0.1316(3) 0.0315(15) Uani 1 1 d . . . . .
H34 H 0.170656 0.572301 0.115244 0.038 Uiso 1 1 calc R U . . .
C35 C 0.1488(3) 0.4945(4) 0.2006(4) 0.0244(15) Uani 1 1 d . . . . .
C36 C 0.2422(4) 0.3752(5) 0.2434(4) 0.0376(19) Uani 1 1 d . . . . .
H36A H 0.286826 0.367546 0.278428 0.056 Uiso 1 1 calc R U . . .
H36B H 0.243872 0.365314 0.191744 0.056 Uiso 1 1 calc R U . . .
H36C H 0.212847 0.321793 0.254792 0.056 Uiso 1 1 calc R U . . .
C37 C 0.2644(3) 0.5581(5) 0.2350(4) 0.0340(18) Uani 1 1 d . . . . .
H37A H 0.246259 0.630071 0.230215 0.051 Uiso 1 1 calc R U . . .
H37B H 0.272768 0.537573 0.187812 0.051 Uiso 1 1 calc R U . . .
H37C H 0.305959 0.555810 0.276063 0.051 Uiso 1 1 calc R U . . .
C38 C 0.2229(3) 0.7165(4) 0.3571(3) 0.0243(15) Uani 1 1 d . . . . .
H38A H 0.228597 0.759030 0.403248 0.029 Uiso 1 1 calc R U . . .
H38B H 0.264631 0.718110 0.343034 0.029 Uiso 1 1 calc R U . . .
C39 C 0.1672(3) 0.7546(4) 0.2958(4) 0.0229(14) Uani 1 1 d . . . . .
C40 C 0.1762(3) 0.8117(5) 0.2330(4) 0.0277(16) Uani 1 1 d . . . . .
H40 H 0.219588 0.831958 0.233253 0.033 Uiso 1 1 calc R U . . .
C41 C 0.1233(4) 0.8378(5) 0.1724(4) 0.0336(17) Uani 1 1 d . . . . .
H41 H 0.130673 0.875163 0.131332 0.040 Uiso 1 1 calc R U . . .
C42 C 0.0598(4) 0.8108(5) 0.1704(4) 0.0357(18) Uani 1 1 d . . . . .
H42 H 0.023469 0.829530 0.128346 0.043 Uiso 1 1 calc R U . . .
C43 C 0.0494(3) 0.7559(5) 0.2301(4) 0.0301(16) Uani 1 1 d . . . . .
H43 H 0.005542 0.736934 0.228712 0.036 Uiso 1 1 calc R U . . .
C44 C 0.1013(3) 0.7283(5) 0.2913(4) 0.0267(15) Uani 1 1 d . . . . .
C45 C 0.0958(3) 0.7439(5) 0.4196(3) 0.0299(17) Uani 1 1 d . . . . .
H45A H 0.099234 0.703479 0.465573 0.045 Uiso 1 1 calc R U . . .
H45B H 0.055784 0.787776 0.407371 0.045 Uiso 1 1 calc R U . . .
H45C H 0.134894 0.789331 0.427444 0.045 Uiso 1 1 calc R U . . .
C46 C 0.0259(3) 0.6162(5) 0.3385(4) 0.0324(17) Uani 1 1 d . . . . .
H46A H 0.020007 0.568209 0.295589 0.049 Uiso 1 1 calc R U . . .
H46B H -0.008977 0.670208 0.326095 0.049 Uiso 1 1 calc R U . . .
H46C H 0.023173 0.575800 0.382434 0.049 Uiso 1 1 calc R U . . .
C1S C 0.4469(6) 0.1983(9) 0.7553(6) 0.047(4) Uani 0.509(13) 1 d DG U P A 1
H1SA H 0.479946 0.152532 0.785317 0.056 Uiso 0.509(13) 1 calc R U P A 1
C2S C 0.4331(7) 0.2938(10) 0.7847(5) 0.065(5) Uani 0.509(13) 1 d G U P A 1
H2SA H 0.456702 0.313331 0.834708 0.077 Uiso 0.509(13) 1 calc R U P A 1
C3S C 0.3847(8) 0.3607(8) 0.7408(7) 0.056(5) Uani 0.509(13) 1 d G U P A 1
H3SA H 0.375249 0.426003 0.760839 0.067 Uiso 0.509(13) 1 calc R U P A 1
C4S C 0.3501(7) 0.3321(9) 0.6676(7) 0.072(6) Uani 0.509(13) 1 d G U P A 1
H4SA H 0.317040 0.377879 0.637578 0.087 Uiso 0.509(13) 1 calc R U P A 1
C5S C 0.3639(6) 0.2366(9) 0.6382(5) 0.048(4) Uani 0.509(13) 1 d DG U P A 1
H5SA H 0.340283 0.217081 0.588186 0.058 Uiso 0.509(13) 1 calc R U P A 1
C6S C 0.4123(5) 0.1697(7) 0.6821(6) 0.062(5) Uani 0.509(13) 1 d DG U P A 1
C7S C 0.4276(8) 0.0720(11) 0.6518(9) 0.087(7) Uani 0.509(13) 1 d D U P A 1
H7SA H 0.425009 0.013623 0.685517 0.131 Uiso 0.509(13) 1 calc R U P A 1
H7SB H 0.472468 0.075570 0.646803 0.131 Uiso 0.509(13) 1 calc R U P A 1
H7SC H 0.395697 0.059844 0.602191 0.131 Uiso 0.509(13) 1 calc R U P A 1
C1S* C 0.4285(9) 0.1603(12) 0.7310(10) 0.122(8) Uani 0.491(13) 1 d DG U P A 2
H1SB H 0.441435 0.088740 0.728136 0.146 Uiso 0.491(13) 1 calc R U P A 2
C2S* C 0.4538(10) 0.2171(17) 0.7973(9) 0.144(9) Uani 0.491(13) 1 d G U P A 2
H2SB H 0.484054 0.184432 0.839688 0.172 Uiso 0.491(13) 1 calc R U P A 2
C3S* C 0.4349(12) 0.3218(17) 0.8016(10) 0.123(9) Uani 0.491(13) 1 d G U P A 2
H3SB H 0.452224 0.360663 0.846843 0.148 Uiso 0.491(13) 1 calc R U P A 2
C4S* C 0.3907(13) 0.3697(12) 0.7395(12) 0.147(10) Uani 0.491(13) 1 d G U P A 2
H4SB H 0.377776 0.441202 0.742447 0.176 Uiso 0.491(13) 1 calc R U P A 2
C5S* C 0.3654(10) 0.3128(12) 0.6733(10) 0.097(8) Uani 0.491(13) 1 d DG U P A 2
H5SB H 0.335156 0.345512 0.630895 0.117 Uiso 0.491(13) 1 calc R U P A 2
C6S* C 0.3843(8) 0.2081(11) 0.6690(8) 0.135(8) Uani 0.491(13) 1 d DG U P A 2
C7S* C 0.3572(11) 0.1491(17) 0.6012(11) 0.146(10) Uani 0.491(13) 1 d D U P A 2
H7SD H 0.347573 0.076651 0.613663 0.219 Uiso 0.491(13) 1 calc R U P A 2
H7SE H 0.389350 0.147231 0.572418 0.219 Uiso 0.491(13) 1 calc R U P A 2
H7SF H 0.316247 0.182948 0.570938 0.219 Uiso 0.491(13) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 C38 2.419(6) . ?
Y1 C29 2.421(6) . ?
Y1 N1 2.539(5) . ?
Y1 N2 2.584(5) . ?
Y1 N3 2.599(5) . ?
Y1 C12 2.650(6) . ?
Y1 C1 2.667(6) . ?
Y1 C6 2.791(6) . ?
Y1 C7 2.798(6) . ?
N1 C1 1.382(7) . ?
N1 C12 1.393(7) . ?
N2 C35 1.461(8) . ?
N2 C37 1.482(7) . ?
N2 C36 1.500(7) . ?
N3 C44 1.476(8) . ?
N3 C46 1.492(8) . ?
N3 C45 1.508(7) . ?
C1 C6 1.427(8) . ?
C1 C2 1.432(8) . ?
C2 C3 1.380(9) . ?
C2 C13 1.544(9) . ?
C3 C4 1.413(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(8) . ?
C4 C17 1.532(9) . ?
C5 C6 1.406(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.453(9) . ?
C7 C8 1.403(8) . ?
C7 C12 1.426(8) . ?
C8 C9 1.385(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.406(8) . ?
C9 C21 1.546(9) . ?
C10 C11 1.397(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.413(8) . ?
C11 C25 1.529(9) . ?
C13 C14 1.532(9) . ?
C13 C15 1.532(9) . ?
C13 C16 1.534(8) . ?
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 . ?
C17 C20 1.507(10) . ?
C17 C18 1.520(9) . ?
C17 C19 1.534(10) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.509(9) . ?
C21 C24 1.529(10) . ?
C21 C23 1.542(9) . ?
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 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C28 1.519(8) . ?
C25 C27 1.538(8) . ?
C25 C26 1.544(9) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
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 C30 1.470(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.394(8) . ?
C30 C35 1.416(8) . ?
C31 C32 1.391(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.373(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(8) . ?
C34 H34 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.457(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C44 1.409(9) . ?
C39 C40 1.434(8) . ?
C40 C41 1.372(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.372(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.381(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.371(9) . ?
C43 H43 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S H1SA 0.9500 . ?
C2S C3S 1.3900 . ?
C2S H2SA 0.9500 . ?
C3S C4S 1.3900 . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.3900 . ?
C4S H4SA 0.9500 . ?
C5S C6S 1.3900 . ?
C5S H5SA 0.9500 . ?
C6S C7S 1.433(14) . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C1S* C2S* 1.3900 . ?
C1S* C6S* 1.3900 . ?
C1S* H1SB 0.9500 . ?
C2S* C3S* 1.3900 . ?
C2S* H2SB 0.9500 . ?
C3S* C4S* 1.3900 . ?
C3S* H3SB 0.9500 . ?
C4S* C5S* 1.3900 . ?
C4S* H4SB 0.9500 . ?
C5S* C6S* 1.3900 . ?
C5S* H5SB 0.9500 . ?
C6S* C7S* 1.432(14) . ?
C7S* H7SD 0.9800 . ?
C7S* H7SE 0.9800 . ?
C7S* H7SF 0.9800 . ?

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
C38 Y1 C29 137.6(2) . . ?
C38 Y1 N1 103.76(18) . . ?
C29 Y1 N1 117.21(18) . . ?
C38 Y1 N2 89.27(18) . . ?
C29 Y1 N2 68.28(19) . . ?
N1 Y1 N2 137.53(17) . . ?
C38 Y1 N3 68.30(19) . . ?
C29 Y1 N3 88.5(2) . . ?
N1 Y1 N3 107.54(16) . . ?
N2 Y1 N3 114.81(16) . . ?
C38 Y1 C12 132.2(2) . . ?
C29 Y1 C12 90.2(2) . . ?
N1 Y1 C12 31.06(16) . . ?
N2 Y1 C12 115.49(18) . . ?
N3 Y1 C12 124.94(18) . . ?
C38 Y1 C1 83.9(2) . . ?
C29 Y1 C1 137.8(2) . . ?
N1 Y1 C1 30.66(16) . . ?
N2 Y1 C1 115.37(18) . . ?
N3 Y1 C1 121.30(18) . . ?
C12 Y1 C1 49.00(19) . . ?
C38 Y1 C6 94.7(2) . . ?
C29 Y1 C6 118.5(2) . . ?
N1 Y1 C6 51.79(17) . . ?
N2 Y1 C6 87.44(18) . . ?
N3 Y1 C6 150.78(17) . . ?
C12 Y1 C6 50.04(19) . . ?
C1 Y1 C6 30.20(17) . . ?
C38 Y1 C7 124.9(2) . . ?
C29 Y1 C7 91.0(2) . . ?
N1 Y1 C7 51.38(17) . . ?
N2 Y1 C7 87.89(18) . . ?
N3 Y1 C7 155.13(17) . . ?
C12 Y1 C7 30.19(17) . . ?
C1 Y1 C7 49.08(19) . . ?
C6 Y1 C7 30.15(18) . . ?
C1 N1 C12 105.2(5) . . ?
C1 N1 Y1 79.8(3) . . ?
C12 N1 Y1 78.9(3) . . ?
C35 N2 C37 113.9(5) . . ?
C35 N2 C36 109.7(5) . . ?
C37 N2 C36 105.3(5) . . ?
C35 N2 Y1 97.3(3) . . ?
C37 N2 Y1 110.7(4) . . ?
C36 N2 Y1 120.2(4) . . ?
C44 N3 C46 113.1(5) . . ?
C44 N3 C45 109.1(5) . . ?
C46 N3 C45 106.0(5) . . ?
C44 N3 Y1 98.2(4) . . ?
C46 N3 Y1 113.9(4) . . ?
C45 N3 Y1 116.6(4) . . ?
N1 C1 C6 112.7(5) . . ?
N1 C1 C2 127.8(6) . . ?
C6 C1 C2 119.3(6) . . ?
N1 C1 Y1 69.5(3) . . ?
C6 C1 Y1 79.7(3) . . ?
C2 C1 Y1 122.7(4) . . ?
C3 C2 C1 115.8(6) . . ?
C3 C2 C13 122.5(6) . . ?
C1 C2 C13 121.5(6) . . ?
C2 C3 C4 125.4(6) . . ?
C2 C3 H3 117.3 . . ?
C4 C3 H3 117.3 . . ?
C5 C4 C3 117.5(6) . . ?
C5 C4 C17 124.5(6) . . ?
C3 C4 C17 118.0(6) . . ?
C4 C5 C6 120.4(6) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 120.5(6) . . ?
C5 C6 C7 135.3(6) . . ?
C1 C6 C7 104.2(5) . . ?
C5 C6 Y1 117.3(4) . . ?
C1 C6 Y1 70.1(3) . . ?
C7 C6 Y1 75.2(3) . . ?
C8 C7 C12 119.5(6) . . ?
C8 C7 C6 134.1(6) . . ?
C12 C7 C6 106.3(5) . . ?
C8 C7 Y1 121.7(5) . . ?
C12 C7 Y1 69.2(3) . . ?
C6 C7 Y1 74.7(3) . . ?
C9 C8 C7 120.7(6) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 117.8(6) . . ?
C8 C9 C21 123.6(6) . . ?
C10 C9 C21 118.6(6) . . ?
C11 C10 C9 125.1(6) . . ?
C11 C10 H10 117.4 . . ?
C9 C10 H10 117.4 . . ?
C10 C11 C12 115.3(6) . . ?
C10 C11 C25 122.3(6) . . ?
C12 C11 C25 122.4(5) . . ?
N1 C12 C11 127.3(6) . . ?
N1 C12 C7 111.1(6) . . ?
C11 C12 C7 121.6(6) . . ?
N1 C12 Y1 70.1(3) . . ?
C11 C12 Y1 116.9(4) . . ?
C7 C12 Y1 80.7(4) . . ?
C14 C13 C15 110.0(6) . . ?
C14 C13 C16 108.8(6) . . ?
C15 C13 C16 107.3(5) . . ?
C14 C13 C2 106.6(5) . . ?
C15 C13 C2 111.9(5) . . ?
C16 C13 C2 112.3(6) . . ?
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 . . ?
C20 C17 C18 108.1(7) . . ?
C20 C17 C4 112.2(6) . . ?
C18 C17 C4 109.5(6) . . ?
C20 C17 C19 106.7(7) . . ?
C18 C17 C19 109.3(6) . . ?
C4 C17 C19 110.9(6) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C24 107.8(7) . . ?
C22 C21 C23 108.9(6) . . ?
C24 C21 C23 109.6(7) . . ?
C22 C21 C9 113.3(6) . . ?
C24 C21 C9 108.1(6) . . ?
C23 C21 C9 109.1(6) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28 C25 C11 110.1(5) . . ?
C28 C25 C27 108.4(6) . . ?
C11 C25 C27 112.2(5) . . ?
C28 C25 C26 109.7(5) . . ?
C11 C25 C26 109.3(6) . . ?
C27 C25 C26 107.2(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 Y1 100.8(4) . . ?
C30 C29 H29A 111.6 . . ?
Y1 C29 H29A 111.6 . . ?
C30 C29 H29B 111.6 . . ?
Y1 C29 H29B 111.6 . . ?
H29A C29 H29B 109.4 . . ?
C31 C30 C35 115.5(6) . . ?
C31 C30 C29 123.3(6) . . ?
C35 C30 C29 120.7(6) . . ?
C32 C31 C30 123.5(7) . . ?
C32 C31 H31 118.3 . . ?
C30 C31 H31 118.3 . . ?
C33 C32 C31 119.2(7) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C32 C33 C34 119.8(7) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C35 C34 C33 120.5(6) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C30 121.5(6) . . ?
C34 C35 N2 122.4(6) . . ?
C30 C35 N2 116.1(6) . . ?
N2 C36 H36A 109.5 . . ?
N2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N2 C37 H37A 109.5 . . ?
N2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 Y1 102.4(4) . . ?
C39 C38 H38A 111.3 . . ?
Y1 C38 H38A 111.3 . . ?
C39 C38 H38B 111.3 . . ?
Y1 C38 H38B 111.3 . . ?
H38A C38 H38B 109.2 . . ?
C44 C39 C40 115.9(6) . . ?
C44 C39 C38 121.6(6) . . ?
C40 C39 C38 122.2(6) . . ?
C41 C40 C39 121.2(6) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C40 C41 C42 121.0(7) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C41 C42 C43 119.2(7) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
C44 C43 C42 121.2(7) . . ?
C44 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C43 C44 C39 121.4(6) . . ?
C43 C44 N3 122.7(6) . . ?
C39 C44 N3 115.9(6) . . ?
N3 C45 H45A 109.5 . . ?
N3 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N3 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N3 C46 H46A 109.5 . . ?
N3 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N3 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S H1SA 120.0 . . ?
C6S C1S H1SA 120.0 . . ?
C1S C2S C3S 120.0 . . ?
C1S C2S H2SA 120.0 . . ?
C3S C2S H2SA 120.0 . . ?
C4S C3S C2S 120.0 . . ?
C4S C3S H3SA 120.0 . . ?
C2S C3S H3SA 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C3S C4S H4SA 120.0 . . ?
C5S C4S H4SA 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C6S C5S H5SA 120.0 . . ?
C4S C5S H5SA 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S C7S 120.3(4) . . ?
C1S C6S C7S 119.7(4) . . ?
C6S C7S H7SA 109.5 . . ?
C6S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
C6S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C2S* C1S* C6S* 120.0 . . ?
C2S* C1S* H1SB 120.0 . . ?
C6S* C1S* H1SB 120.0 . . ?
C3S* C2S* C1S* 120.0 . . ?
C3S* C2S* H2SB 120.0 . . ?
C1S* C2S* H2SB 120.0 . . ?
C2S* C3S* C4S* 120.0 . . ?
C2S* C3S* H3SB 120.0 . . ?
C4S* C3S* H3SB 120.0 . . ?
C5S* C4S* C3S* 120.0 . . ?
C5S* C4S* H4SB 120.0 . . ?
C3S* C4S* H4SB 120.0 . . ?
C4S* C5S* C6S* 120.0 . . ?
C4S* C5S* H5SB 120.0 . . ?
C6S* C5S* H5SB 120.0 . . ?
C5S* C6S* C1S* 120.0 . . ?
C5S* C6S* C7S* 119.9(4) . . ?
C1S* C6S* C7S* 120.1(4) . . ?
C6S* C7S* H7SD 109.5 . . ?
C6S* C7S* H7SE 109.5 . . ?
H7SD C7S* H7SE 109.5 . . ?
C6S* C7S* H7SF 109.5 . . ?
H7SD C7S* H7SF 109.5 . . ?
H7SE C7S* H7SF 109.5 . . ?

_refine_diff_density_max         0.551
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.098



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

data_C49H71N3Sc
_database_code_depnum_ccdc_archive 'CCDC 2164445'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2022-04-04 deposited with the CCDC.	2022-05-19 downloaded from the CCDC.
;

_vrf_RINTA01_C49H71N3Sc          
;
RESPONSE:
The high values of the R-factors, low ratio observed / unique
reflections, and resulted low bond precision are caused by the
low reflectivity of the crystal samples available for the study.

Still, the data collected quality is sufficient to confidently
confirm the molecular and crystal structure of the compound.
;

_vrf_PLAT020_C49H71N3Sc          
;
RESPONSE:
The high values of the R-factors, low ratio observed / unique
reflections, and resulted low bond precision are caused by the
low reflectivity of the crystal samples available for the study.

Still, the data collected quality is sufficient to confidently
confirm the molecular and crystal structure of the compound.
;

_vrf_PLAT084_C49H71N3Sc          
;
RESPONSE:
The high values of the R-factors, low ratio observed / unique
reflections, and resulted low bond precision are caused by the
low reflectivity of the crystal samples available for the study.

Still, the data collected quality is sufficient to confidently
confirm the molecular and crystal structure of the compound.
;

_vrf_PLAT026_C49H71N3Sc          
;
RESPONSE:
The high values of the R-factors, low ratio observed / unique
reflections, and resulted low bond precision are caused by the
low reflectivity of the crystal samples available for the study.

Still, the data collected quality is sufficient to confidently
confirm the molecular and crystal structure of the compound.
;

_vrf_PLAT082_C49H71N3Sc          
;
RESPONSE:
The high values of the R-factors, low ratio observed / unique
reflections, and resulted low bond precision are caused by the
low reflectivity of the crystal samples available for the study.

Still, the data collected quality is sufficient to confidently
confirm the molecular and crystal structure of the compound.
;

_vrf_PLAT341_C49H71N3Sc          
;
RESPONSE:
The high values of the R-factors, low ratio observed / unique
reflections, and resulted low bond precision are caused by the
low reflectivity of the crystal samples available for the study.

Still, the data collected quality is sufficient to confidently
confirm the molecular and crystal structure of the compound.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H64 N3 Sc, 0.5(C6 H14)'
_chemical_formula_sum            'C49 H71 N3 Sc'
_chemical_formula_weight         747.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   41.78(2)
_cell_length_b                   12.672(6)
_cell_length_c                   18.072(8)
_cell_angle_alpha                90
_cell_angle_beta                 112.604(12)
_cell_angle_gamma                90
_cell_volume                     8833(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3154
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      30.67

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_F_000             3256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.202
_shelx_estimated_absorpt_T_min   0.933
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.553
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II (CCD)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59336
_diffrn_reflns_av_unetI/netI     0.2763
_diffrn_reflns_av_R_equivalents  0.5174
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.692
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7787
_reflns_number_gt                3097
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       APEX3
_computing_cell_refinement       Saint
_computing_data_reduction        Saint
_computing_structure_solution    'SHELXT 2018/2'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1433P)²+43.2149P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0032(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7787
_refine_ls_number_parameters     524
_refine_ls_number_restraints     585
_refine_ls_R_factor_all          0.2802
_refine_ls_R_factor_gt           0.1175
_refine_ls_wR_factor_ref         0.3567
_refine_ls_wR_factor_gt          0.2627
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.35202(5) 0.77033(12) 0.39647(11) 0.0345(6) Uani 1 1 d . . . . .
N1 N 0.3734(2) 0.7377(5) 0.5343(4) 0.0334(17) Uani 1 1 d . . . . .
N2 N 0.3675(2) 0.7280(5) 0.2823(4) 0.0344(16) Uani 1 1 d . . . . .
N3 N 0.3027(2) 0.9031(5) 0.3686(4) 0.0328(17) Uani 1 1 d . . . . .
C1 C 0.4056(2) 0.7589(6) 0.5282(5) 0.0339(19) Uani 1 1 d . . . . .
C2 C 0.4294(3) 0.8436(7) 0.5642(5) 0.037(2) Uani 1 1 d . . . . .
C3 C 0.4596(3) 0.8434(6) 0.5495(6) 0.038(2) Uani 1 1 d . . . . .
H3A H 0.475697 0.899026 0.571367 0.046 Uiso 1 1 calc R U . . .
C4 C 0.4680(2) 0.7631(6) 0.5027(6) 0.036(2) Uani 1 1 d . . . . .
C5 C 0.4459(2) 0.6811(6) 0.4741(5) 0.035(2) Uani 1 1 d . . . . .
H5A H 0.451416 0.625575 0.445793 0.042 Uiso 1 1 calc R U . . .
C6 C 0.4148(2) 0.6784(6) 0.4864(5) 0.034(2) Uani 1 1 d . . . . .
C7 C 0.3895(3) 0.5964(6) 0.4725(6) 0.036(2) Uani 1 1 d . . . . .
C8 C 0.3864(3) 0.4954(6) 0.4397(5) 0.036(2) Uani 1 1 d . . . . .
H8A H 0.402420 0.472275 0.417587 0.044 Uiso 1 1 calc R U . . .
C9 C 0.3606(3) 0.4300(6) 0.4392(6) 0.036(2) Uani 1 1 d . . . . .
C10 C 0.3377(3) 0.4658(6) 0.4771(5) 0.034(2) Uani 1 1 d . . . . .
H10A H 0.320284 0.418685 0.478826 0.041 Uiso 1 1 calc R U . . .
C11 C 0.3397(3) 0.5631(6) 0.5103(5) 0.033(2) Uani 1 1 d . . . . .
C12 C 0.3658(2) 0.6338(6) 0.5067(5) 0.032(2) Uani 1 1 d . . . . .
C13 C 0.4262(3) 0.9155(7) 0.6305(6) 0.041(2) Uani 1 1 d . . . . .
C14 C 0.4311(3) 0.8439(8) 0.7035(6) 0.057(3) Uani 1 1 d . . . . .
H14A H 0.412582 0.791111 0.688608 0.085 Uiso 1 1 calc R U . . .
H14B H 0.430305 0.887073 0.747755 0.085 Uiso 1 1 calc R U . . .
H14C H 0.453628 0.808281 0.720402 0.085 Uiso 1 1 calc R U . . .
C15 C 0.3908(3) 0.9678(7) 0.6038(6) 0.046(2) Uani 1 1 d . . . . .
H15A H 0.387703 1.015555 0.558897 0.069 Uiso 1 1 calc R U . . .
H15B H 0.389104 1.008059 0.648491 0.069 Uiso 1 1 calc R U . . .
H15C H 0.372654 0.913592 0.586740 0.069 Uiso 1 1 calc R U . . .
C16 C 0.4530(3) 1.0012(8) 0.6561(7) 0.062(3) Uani 1 1 d . . . . .
H16A H 0.452210 1.041009 0.608885 0.093 Uiso 1 1 calc R U . . .
H16B H 0.476037 0.969814 0.682627 0.093 Uiso 1 1 calc R U . . .
H16C H 0.448261 1.048875 0.693356 0.093 Uiso 1 1 calc R U . . .
C17 C 0.5023(3) 0.7681(7) 0.4891(6) 0.046(2) Uani 1 1 d . . . . .
C18 C 0.5274(3) 0.8516(8) 0.5407(7) 0.061(3) Uani 1 1 d . . . . .
H18A H 0.517163 0.921808 0.525321 0.092 Uiso 1 1 calc R U . . .
H18B H 0.549236 0.847615 0.532636 0.092 Uiso 1 1 calc R U . . .
H18C H 0.531830 0.838827 0.597316 0.092 Uiso 1 1 calc R U . . .
C19 C 0.5212(3) 0.6596(8) 0.5097(8) 0.066(3) Uani 1 1 d . . . . .
H19A H 0.505445 0.603870 0.478821 0.100 Uiso 1 1 calc R U . . .
H19B H 0.528207 0.645479 0.567095 0.100 Uiso 1 1 calc R U . . .
H19C H 0.541722 0.661333 0.496121 0.100 Uiso 1 1 calc R U . . .
C20 C 0.4939(3) 0.7888(10) 0.4015(7) 0.074(4) Uani 1 1 d . . . . .
H20A H 0.482459 0.857418 0.386640 0.112 Uiso 1 1 calc R U . . .
H20B H 0.478528 0.733264 0.369262 0.112 Uiso 1 1 calc R U . . .
H20C H 0.515432 0.789037 0.391653 0.112 Uiso 1 1 calc R U . . .
C21 C 0.3550(3) 0.3184(6) 0.4042(6) 0.039(2) Uani 1 1 d . . . . .
C22 C 0.3800(3) 0.2967(7) 0.3606(6) 0.048(3) Uani 1 1 d . . . . .
H22A H 0.377282 0.352336 0.320952 0.072 Uiso 1 1 calc R U . . .
H22B H 0.374389 0.228202 0.333468 0.072 Uiso 1 1 calc R U . . .
H22C H 0.403952 0.295961 0.399779 0.072 Uiso 1 1 calc R U . . .
C23 C 0.3631(3) 0.2355(7) 0.4727(6) 0.065(3) Uani 1 1 d . . . . .
H23A H 0.347019 0.245174 0.499852 0.097 Uiso 1 1 calc R U . . .
H23B H 0.386946 0.244832 0.511260 0.097 Uiso 1 1 calc R U . . .
H23C H 0.360325 0.164254 0.449904 0.097 Uiso 1 1 calc R U . . .
C24 C 0.3176(3) 0.3040(8) 0.3424(7) 0.058(3) Uani 1 1 d . . . . .
H24A H 0.301300 0.311626 0.369241 0.087 Uiso 1 1 calc R U . . .
H24B H 0.315081 0.233637 0.318350 0.087 Uiso 1 1 calc R U . . .
H24C H 0.312582 0.357689 0.300408 0.087 Uiso 1 1 calc R U . . .
C25 C 0.3173(3) 0.5937(6) 0.5563(6) 0.036(2) Uani 1 1 d . . . . .
C26 C 0.3401(3) 0.6217(7) 0.6426(5) 0.043(2) Uani 1 1 d . . . . .
H26A H 0.354983 0.681591 0.643086 0.064 Uiso 1 1 calc R U . . .
H26B H 0.354500 0.560844 0.668589 0.064 Uiso 1 1 calc R U . . .
H26C H 0.325372 0.640663 0.671761 0.064 Uiso 1 1 calc R U . . .
C27 C 0.2920(3) 0.5053(7) 0.5566(7) 0.052(3) Uani 1 1 d . . . . .
H27A H 0.305103 0.441363 0.580460 0.079 Uiso 1 1 calc R U . . .
H27B H 0.276129 0.490366 0.501449 0.079 Uiso 1 1 calc R U . . .
H27C H 0.278640 0.527919 0.588060 0.079 Uiso 1 1 calc R U . . .
C28 C 0.2948(3) 0.6923(6) 0.5162(6) 0.041(2) Uani 1 1 d . . . . .
H28A H 0.309950 0.750678 0.515092 0.062 Uiso 1 1 calc R U . . .
H28B H 0.281011 0.713281 0.547161 0.062 Uiso 1 1 calc R U . . .
H28C H 0.279223 0.674653 0.461348 0.062 Uiso 1 1 calc R U . . .
C29 C 0.3116(3) 0.6588(6) 0.3162(5) 0.035(2) Uani 1 1 d . . . . .
H29A H 0.320577 0.585742 0.320948 0.042 Uiso 1 1 calc R U . . .
H29B H 0.290420 0.659324 0.328465 0.042 Uiso 1 1 calc R U . . .
C30 C 0.3047(3) 0.7040(6) 0.2349(5) 0.033(2) Uani 1 1 d . . . . .
C31 C 0.2719(3) 0.7172(6) 0.1760(5) 0.036(2) Uani 1 1 d . . . . .
H31A H 0.252519 0.687910 0.183913 0.044 Uiso 1 1 calc R U . . .
C32 C 0.2664(3) 0.7728(7) 0.1045(5) 0.040(2) Uani 1 1 d . . . . .
H32A H 0.243650 0.783326 0.065623 0.048 Uiso 1 1 calc R U . . .
C33 C 0.2950(3) 0.8118(7) 0.0922(6) 0.043(2) Uani 1 1 d . . . . .
H33A H 0.291618 0.848439 0.043889 0.052 Uiso 1 1 calc R U . . .
C34 C 0.3281(3) 0.7986(6) 0.1484(6) 0.041(2) Uani 1 1 d . . . . .
H34A H 0.347357 0.826143 0.138976 0.049 Uiso 1 1 calc R U . . .
C35 C 0.3334(3) 0.7437(6) 0.2204(6) 0.0356(19) Uani 1 1 d . . . . .
C36 C 0.3783(3) 0.6166(6) 0.2749(6) 0.042(3) Uani 1 1 d . . . . .
H36A H 0.379114 0.606630 0.221813 0.063 Uiso 1 1 calc R U . . .
H36B H 0.361558 0.567385 0.281582 0.063 Uiso 1 1 calc R U . . .
H36C H 0.401331 0.603326 0.316309 0.063 Uiso 1 1 calc R U . . .
C37 C 0.3944(3) 0.7963(7) 0.2747(6) 0.042(2) Uani 1 1 d . . . . .
H37A H 0.399275 0.774412 0.228029 0.063 Uiso 1 1 calc R U . . .
H37B H 0.415602 0.790512 0.323161 0.063 Uiso 1 1 calc R U . . .
H37C H 0.386348 0.869634 0.267752 0.063 Uiso 1 1 calc R U . . .
C38 C 0.3712(3) 0.9357(6) 0.3890(5) 0.038(2) Uani 1 1 d . . . . .
H38A H 0.375158 0.975347 0.438950 0.045 Uiso 1 1 calc R U . . .
H38B H 0.393053 0.933545 0.379865 0.045 Uiso 1 1 calc R U . . .
C39 C 0.3430(3) 0.9851(6) 0.3199(5) 0.0315(19) Uani 1 1 d . . . . .
C40 C 0.3495(3) 1.0456(6) 0.2599(5) 0.037(2) Uani 1 1 d . . . . .
H40A H 0.372733 1.059177 0.265904 0.044 Uiso 1 1 calc R U . . .
C41 C 0.3227(3) 1.0844(6) 0.1940(6) 0.041(2) Uani 1 1 d . . . . .
H41A H 0.327826 1.123458 0.155005 0.049 Uiso 1 1 calc R U . . .
C42 C 0.2895(3) 1.0683(7) 0.1833(6) 0.044(2) Uani 1 1 d . . . . .
H42A H 0.271241 1.096002 0.137555 0.053 Uiso 1 1 calc R U . . .
C43 C 0.2819(3) 1.0092(6) 0.2414(6) 0.038(2) Uani 1 1 d . . . . .
H43A H 0.258579 0.997332 0.234999 0.046 Uiso 1 1 calc R U . . .
C44 C 0.3088(3) 0.9690(6) 0.3073(5) 0.0313(18) Uani 1 1 d . . . . .
C45 C 0.3060(3) 0.9735(6) 0.4384(5) 0.038(2) Uani 1 1 d . . . . .
H45A H 0.286337 1.022279 0.422669 0.058 Uiso 1 1 calc R U . . .
H45B H 0.327665 1.013768 0.454376 0.058 Uiso 1 1 calc R U . . .
H45C H 0.306266 0.930172 0.483523 0.058 Uiso 1 1 calc R U . . .
C46 C 0.2673(3) 0.8591(7) 0.3380(6) 0.039(2) Uani 1 1 d . . . . .
H46A H 0.250516 0.916426 0.329083 0.059 Uiso 1 1 calc R U . . .
H46B H 0.265080 0.809402 0.377295 0.059 Uiso 1 1 calc R U . . .
H46C H 0.262887 0.822183 0.287371 0.059 Uiso 1 1 calc R U . . .
C1S C 0.4418(4) 0.4622(16) 0.2013(12) 0.074(6) Uani 0.5 1 d D U P A -1
H1SA H 0.429077 0.414424 0.157141 0.111 Uiso 0.5 1 calc R U P A -1
H1SB H 0.443502 0.532021 0.179692 0.111 Uiso 0.5 1 calc R U P A -1
H1SC H 0.429506 0.468270 0.237620 0.111 Uiso 0.5 1 calc R U P A -1
C2S C 0.4782(5) 0.4186(14) 0.2472(17) 0.144(10) Uani 0.5 1 d D U P A -1
H2SA H 0.478513 0.378463 0.294452 0.172 Uiso 0.5 1 calc R U P A -1
H2SB H 0.484521 0.369656 0.212260 0.172 Uiso 0.5 1 calc R U P A -1
C3S C 0.5046(4) 0.5075(14) 0.2744(10) 0.170(11) Uani 0.5 1 d D U P A -1
H3SA H 0.498460 0.555341 0.310305 0.204 Uiso 0.5 1 calc R U P A -1
H3SB H 0.503684 0.548708 0.227170 0.204 Uiso 0.5 1 calc R U P A -1
C4S C 0.5414(5) 0.4656(14) 0.3187(17) 0.146(10) Uani 0.5 1 d D U P A -1
H4SA H 0.548208 0.420381 0.282562 0.175 Uiso 0.5 1 calc R U P A -1
H4SB H 0.542466 0.422909 0.365456 0.175 Uiso 0.5 1 calc R U P A -1
C5S C 0.5659(5) 0.5602(14) 0.3465(11) 0.062(5) Uani 0.5 1 d D U P A -1
H5SA H 0.564777 0.602363 0.299382 0.074 Uiso 0.5 1 calc R U P A -1
H5SB H 0.558637 0.605885 0.381631 0.074 Uiso 0.5 1 calc R U P A -1
C6S C 0.6031(5) 0.523(2) 0.3921(19) 0.224(16) Uani 0.5 1 d D U P A -1
H6SA H 0.606268 0.504618 0.447226 0.335 Uiso 0.5 1 calc R U P A -1
H6SB H 0.619293 0.578848 0.392772 0.335 Uiso 0.5 1 calc R U P A -1
H6SC H 0.607563 0.460100 0.365553 0.335 Uiso 0.5 1 calc R U P A -1


_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 C29 2.252(9) . ?
Sc1 C38 2.265(8) . ?
Sc1 N1 2.337(7) . ?
Sc1 N2 2.448(7) . ?
Sc1 C12 2.533(8) . ?
Sc1 N3 2.556(7) . ?
Sc1 C1 2.569(10) . ?
Sc1 C7 2.747(9) . ?
Sc1 C6 2.756(9) . ?
N1 C12 1.400(10) . ?
N1 C1 1.414(11) . ?
N2 C35 1.448(12) . ?
N2 C37 1.466(11) . ?
N2 C36 1.503(10) . ?
N3 C46 1.473(11) . ?
N3 C44 1.485(10) . ?
N3 C45 1.507(10) . ?
C1 C6 1.409(12) . ?
C1 C2 1.438(12) . ?
C2 C3 1.386(12) . ?
C2 C13 1.551(12) . ?
C3 C4 1.451(12) . ?
C3 H3A 0.9500 . ?
C4 C5 1.354(12) . ?
C4 C17 1.545(13) . ?
C5 C6 1.400(12) . ?
C5 H5A 0.9500 . ?
C6 C7 1.433(12) . ?
C7 C8 1.394(11) . ?
C7 C12 1.436(12) . ?
C8 C9 1.357(12) . ?
C8 H8A 0.9500 . ?
C9 C10 1.446(12) . ?
C9 C21 1.531(11) . ?
C10 C11 1.361(11) . ?
C10 H10A 0.9500 . ?
C11 C12 1.432(12) . ?
C11 C25 1.521(12) . ?
C13 C16 1.500(13) . ?
C13 C15 1.521(14) . ?
C13 C14 1.548(13) . ?
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 . ?
C17 C20 1.507(14) . ?
C17 C18 1.529(14) . ?
C17 C19 1.557(14) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C24 1.545(14) . ?
C21 C22 1.554(12) . ?
C21 C23 1.557(12) . ?
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 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.524(13) . ?
C25 C27 1.542(12) . ?
C25 C28 1.565(12) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
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 C30 1.499(12) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.386(13) . ?
C30 C35 1.414(12) . ?
C31 C32 1.411(12) . ?
C31 H31A 0.9500 . ?
C32 C33 1.386(13) . ?
C32 H32A 0.9500 . ?
C33 C34 1.378(14) . ?
C33 H33A 0.9500 . ?
C34 C35 1.416(12) . ?
C34 H34A 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.484(13) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C44 1.374(13) . ?
C39 C40 1.436(12) . ?
C40 C41 1.374(13) . ?
C40 H40A 0.9500 . ?
C41 C42 1.342(14) . ?
C41 H41A 0.9500 . ?
C42 C43 1.419(12) . ?
C42 H42A 0.9500 . ?
C43 C44 1.383(13) . ?
C43 H43A 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C1S C2S 1.529(5) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S C3S 1.518(5) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.530(5) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S C5S 1.531(5) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C5S C6S 1.528(5) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?

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
C29 Sc1 C38 137.5(3) . . ?
C29 Sc1 N1 117.4(3) . . ?
C38 Sc1 N1 103.2(3) . . ?
C29 Sc1 N2 72.3(3) . . ?
C38 Sc1 N2 86.5(3) . . ?
N1 Sc1 N2 137.9(3) . . ?
C29 Sc1 C12 88.0(3) . . ?
C38 Sc1 C12 134.4(3) . . ?
N1 Sc1 C12 33.1(2) . . ?
N2 Sc1 C12 117.4(3) . . ?
C29 Sc1 N3 86.4(3) . . ?
C38 Sc1 N3 69.9(3) . . ?
N1 Sc1 N3 106.0(2) . . ?
N2 Sc1 N3 115.6(2) . . ?
C12 Sc1 N3 121.8(3) . . ?
C29 Sc1 C1 137.0(3) . . ?
C38 Sc1 C1 84.6(3) . . ?
N1 Sc1 C1 33.1(3) . . ?
N2 Sc1 C1 110.5(3) . . ?
C12 Sc1 C1 51.6(3) . . ?
N3 Sc1 C1 124.7(3) . . ?
C29 Sc1 C7 87.7(3) . . ?
C38 Sc1 C7 128.7(3) . . ?
N1 Sc1 C7 54.1(2) . . ?
N2 Sc1 C7 87.7(3) . . ?
C12 Sc1 C7 31.2(3) . . ?
N3 Sc1 C7 152.7(2) . . ?
C1 Sc1 C7 50.6(3) . . ?
C29 Sc1 C6 115.0(3) . . ?
C38 Sc1 C6 98.5(3) . . ?
N1 Sc1 C6 53.8(3) . . ?
N2 Sc1 C6 84.5(3) . . ?
C12 Sc1 C6 51.0(3) . . ?
N3 Sc1 C6 155.1(2) . . ?
C1 Sc1 C6 30.4(3) . . ?
C7 Sc1 C6 30.2(3) . . ?
C12 N1 C1 104.2(7) . . ?
C12 N1 Sc1 81.1(5) . . ?
C1 N1 Sc1 82.5(5) . . ?
C35 N2 C37 114.1(7) . . ?
C35 N2 C36 107.5(7) . . ?
C37 N2 C36 106.2(7) . . ?
C35 N2 Sc1 96.9(5) . . ?
C37 N2 Sc1 114.2(5) . . ?
C36 N2 Sc1 117.8(5) . . ?
C46 N3 C44 111.7(7) . . ?
C46 N3 C45 107.1(7) . . ?
C44 N3 C45 107.7(6) . . ?
C46 N3 Sc1 116.2(5) . . ?
C44 N3 Sc1 99.2(5) . . ?
C45 N3 Sc1 114.6(6) . . ?
C6 C1 N1 111.5(8) . . ?
C6 C1 C2 119.9(8) . . ?
N1 C1 C2 128.3(8) . . ?
C6 C1 Sc1 82.2(6) . . ?
N1 C1 Sc1 64.4(5) . . ?
C2 C1 Sc1 125.6(6) . . ?
C3 C2 C1 115.8(8) . . ?
C3 C2 C13 120.3(9) . . ?
C1 C2 C13 122.5(8) . . ?
C2 C3 C4 123.8(8) . . ?
C2 C3 H3A 118.1 . . ?
C4 C3 H3A 118.1 . . ?
C5 C4 C3 118.5(8) . . ?
C5 C4 C17 120.7(8) . . ?
C3 C4 C17 120.8(8) . . ?
C4 C5 C6 119.9(8) . . ?
C4 C5 H5A 120.1 . . ?
C6 C5 H5A 120.1 . . ?
C5 C6 C1 121.9(8) . . ?
C5 C6 C7 131.0(8) . . ?
C1 C6 C7 106.6(8) . . ?
C5 C6 Sc1 128.8(6) . . ?
C1 C6 Sc1 67.4(5) . . ?
C7 C6 Sc1 74.6(5) . . ?
C8 C7 C6 133.1(9) . . ?
C8 C7 C12 121.2(8) . . ?
C6 C7 C12 105.6(7) . . ?
C8 C7 Sc1 125.6(7) . . ?
C6 C7 Sc1 75.2(5) . . ?
C12 C7 Sc1 66.1(5) . . ?
C9 C8 C7 120.6(9) . . ?
C9 C8 H8A 119.7 . . ?
C7 C8 H8A 119.7 . . ?
C8 C9 C10 118.3(8) . . ?
C8 C9 C21 124.1(8) . . ?
C10 C9 C21 117.5(8) . . ?
C11 C10 C9 123.6(8) . . ?
C11 C10 H10A 118.2 . . ?
C9 C10 H10A 118.2 . . ?
C10 C11 C12 117.8(8) . . ?
C10 C11 C25 121.7(8) . . ?
C12 C11 C25 120.3(7) . . ?
N1 C12 C11 130.2(7) . . ?
N1 C12 C7 111.3(7) . . ?
C11 C12 C7 118.5(7) . . ?
N1 C12 Sc1 65.7(4) . . ?
C11 C12 Sc1 121.1(6) . . ?
C7 C12 Sc1 82.7(5) . . ?
C16 C13 C15 107.6(8) . . ?
C16 C13 C14 108.8(9) . . ?
C15 C13 C14 108.7(8) . . ?
C16 C13 C2 112.8(8) . . ?
C15 C13 C2 111.9(8) . . ?
C14 C13 C2 106.9(7) . . ?
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 . . ?
C20 C17 C18 110.4(9) . . ?
C20 C17 C4 108.6(9) . . ?
C18 C17 C4 113.1(8) . . ?
C20 C17 C19 107.2(9) . . ?
C18 C17 C19 107.4(9) . . ?
C4 C17 C19 110.0(8) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C9 C21 C24 111.0(8) . . ?
C9 C21 C22 110.4(7) . . ?
C24 C21 C22 107.6(8) . . ?
C9 C21 C23 110.1(8) . . ?
C24 C21 C23 110.1(8) . . ?
C22 C21 C23 107.6(8) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C11 C25 C26 110.2(8) . . ?
C11 C25 C27 112.6(7) . . ?
C26 C25 C27 109.0(7) . . ?
C11 C25 C28 109.7(7) . . ?
C26 C25 C28 108.4(7) . . ?
C27 C25 C28 106.8(8) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 Sc1 101.8(5) . . ?
C30 C29 H29A 111.4 . . ?
Sc1 C29 H29A 111.4 . . ?
C30 C29 H29B 111.4 . . ?
Sc1 C29 H29B 111.4 . . ?
H29A C29 H29B 109.3 . . ?
C31 C30 C35 118.3(8) . . ?
C31 C30 C29 124.0(8) . . ?
C35 C30 C29 117.5(9) . . ?
C30 C31 C32 121.9(9) . . ?
C30 C31 H31A 119.1 . . ?
C32 C31 H31A 119.1 . . ?
C33 C32 C31 118.6(10) . . ?
C33 C32 H32A 120.7 . . ?
C31 C32 H32A 120.7 . . ?
C34 C33 C32 121.4(9) . . ?
C34 C33 H33A 119.3 . . ?
C32 C33 H33A 119.3 . . ?
C33 C34 C35 119.7(9) . . ?
C33 C34 H34A 120.2 . . ?
C35 C34 H34A 120.2 . . ?
C30 C35 C34 120.1(9) . . ?
C30 C35 N2 117.5(8) . . ?
C34 C35 N2 122.4(8) . . ?
N2 C36 H36A 109.5 . . ?
N2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N2 C37 H37A 109.5 . . ?
N2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 Sc1 104.9(6) . . ?
C39 C38 H38A 110.8 . . ?
Sc1 C38 H38A 110.8 . . ?
C39 C38 H38B 110.8 . . ?
Sc1 C38 H38B 110.8 . . ?
H38A C38 H38B 108.8 . . ?
C44 C39 C40 116.1(9) . . ?
C44 C39 C38 120.9(8) . . ?
C40 C39 C38 122.9(9) . . ?
C41 C40 C39 121.2(10) . . ?
C41 C40 H40A 119.4 . . ?
C39 C40 H40A 119.4 . . ?
C42 C41 C40 121.6(9) . . ?
C42 C41 H41A 119.2 . . ?
C40 C41 H41A 119.2 . . ?
C41 C42 C43 119.0(10) . . ?
C41 C42 H42A 120.5 . . ?
C43 C42 H42A 120.5 . . ?
C44 C43 C42 119.6(10) . . ?
C44 C43 H43A 120.2 . . ?
C42 C43 H43A 120.2 . . ?
C39 C44 C43 122.4(8) . . ?
C39 C44 N3 115.3(8) . . ?
C43 C44 N3 122.3(9) . . ?
N3 C45 H45A 109.5 . . ?
N3 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N3 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N3 C46 H46A 109.5 . . ?
N3 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N3 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C3S C2S C1S 110.7(7) . . ?
C3S C2S H2SA 109.5 . . ?
C1S C2S H2SA 109.5 . . ?
C3S C2S H2SB 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 108.1 . . ?
C2S C3S C4S 111.7(7) . . ?
C2S C3S H3SA 109.3 . . ?
C4S C3S H3SA 109.3 . . ?
C2S C3S H3SB 109.3 . . ?
C4S C3S H3SB 109.3 . . ?
H3SA C3S H3SB 107.9 . . ?
C3S C4S C5S 108.2(7) . . ?
C3S C4S H4SA 110.1 . . ?
C5S C4S H4SA 110.1 . . ?
C3S C4S H4SB 110.1 . . ?
C5S C4S H4SB 110.1 . . ?
H4SA C4S H4SB 108.4 . . ?
C6S C5S C4S 110.3(8) . . ?
C6S C5S H5SA 109.6 . . ?
C4S C5S H5SA 109.6 . . ?
C6S C5S H5SB 109.6 . . ?
C4S C5S H5SB 109.6 . . ?
H5SA C5S H5SB 108.1 . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?

_refine_diff_density_max         1.066
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.103



