# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_1Sc
_database_code_depnum_ccdc_archive 'CCDC 1956756'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2019-09-30 deposited with the CCDC.	2019-12-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H55 N4 O Sc Si2, C7 H8'
_chemical_formula_sum            'C43 H63 N4 O Sc Si2'
_chemical_formula_weight         753.11

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                   19.191(2)
_cell_length_b                   16.3197(18)
_cell_length_c                   14.8442(16)
_cell_angle_alpha                90
_cell_angle_beta                 108.715(3)
_cell_angle_gamma                90
_cell_volume                     4403.3(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9438
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      27.32

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_F_000             1624
_exptl_transmission_factor_min   0.915
_exptl_transmission_factor_max   0.955
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.257
_shelx_estimated_absorpt_T_min   0.915
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56077
_diffrn_reflns_av_unetI/netI     0.0708
_diffrn_reflns_av_R_equivalents  0.1155
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.120
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8683
_reflns_number_gt                5998
_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       APEX2
_computing_cell_refinement       Saint
_computing_data_reduction        Saint
_computing_structure_solution    'SHELXT 2014/5'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0800P)²+0.4800P] 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         8683
_refine_ls_number_parameters     513
_refine_ls_number_restraints     99
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1490
_refine_ls_wR_factor_gt          0.1280
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.008
_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 0.26744(3) 0.52274(3) 0.67384(3) 0.01806(14) Uani 1 1 d . . . . .
N1 N 0.15599(11) 0.49541(12) 0.63907(14) 0.0203(5) Uani 1 1 d . . . . .
N2 N 0.20803(11) 0.59090(12) 0.53624(14) 0.0187(5) Uani 1 1 d . . . . .
N3 N 0.34514(11) 0.61370(12) 0.63521(14) 0.0203(5) Uani 1 1 d . . . . .
N4 N 0.37344(12) 0.70135(13) 0.53644(15) 0.0229(5) Uani 1 1 d . . . . .
O1 O 0.36799(10) 0.70460(12) 0.37459(13) 0.0305(5) Uani 1 1 d . . . . .
C1 C 0.10303(14) 0.51939(16) 0.54916(18) 0.0219(6) Uani 1 1 d . . . . .
H1A H 0.062177 0.549689 0.561120 0.026 Uiso 1 1 calc R U . . .
H1B H 0.082261 0.469748 0.511872 0.026 Uiso 1 1 calc R U . . .
C2 C 0.13766(13) 0.57213(15) 0.49314(18) 0.0196(5) Uani 1 1 d . . . . .
C3 C 0.09995(15) 0.59961(16) 0.40062(19) 0.0247(6) Uani 1 1 d . . . . .
H3A H 0.049294 0.587525 0.371169 0.030 Uiso 1 1 calc R U . . .
C4 C 0.13825(15) 0.64432(17) 0.35403(19) 0.0269(6) Uani 1 1 d . . . . .
H4A H 0.114224 0.662096 0.290698 0.032 Uiso 1 1 calc R U . . .
C5 C 0.21159(15) 0.66397(16) 0.39811(19) 0.0259(6) Uani 1 1 d . . . . .
H5A H 0.238308 0.694422 0.365545 0.031 Uiso 1 1 calc R U . . .
C6 C 0.24491(14) 0.63806(15) 0.49077(18) 0.0199(5) Uani 1 1 d . . . . .
C7 C 0.32082(14) 0.65226(15) 0.55220(18) 0.0205(5) Uani 1 1 d . . . . .
C8 C 0.41825(14) 0.63701(16) 0.67528(18) 0.0226(6) Uani 1 1 d . . . . .
C9 C 0.47091(15) 0.61327(17) 0.76078(19) 0.0286(6) Uani 1 1 d . . . . .
H9A H 0.459497 0.574923 0.802111 0.034 Uiso 1 1 calc R U . . .
C10 C 0.54002(16) 0.64768(19) 0.7828(2) 0.0354(7) Uani 1 1 d . . . . .
H10A H 0.576864 0.632661 0.840319 0.042 Uiso 1 1 calc R U . . .
C11 C 0.55712(16) 0.70454(19) 0.7217(2) 0.0368(7) Uani 1 1 d . . . . .
H11A H 0.605030 0.727715 0.739467 0.044 Uiso 1 1 calc R U . . .
C12 C 0.50616(16) 0.72724(18) 0.6372(2) 0.0330(7) Uani 1 1 d . . . . .
H12A H 0.517886 0.765074 0.595600 0.040 Uiso 1 1 calc R U . . .
C13 C 0.43667(15) 0.69248(16) 0.61517(19) 0.0247(6) Uani 1 1 d . . . . .
C14 C 0.36780(16) 0.75194(17) 0.45288(19) 0.0298(7) Uani 1 1 d . . . . .
H14A H 0.321813 0.784371 0.436321 0.036 Uiso 1 1 calc R U . . .
H14B H 0.409634 0.790752 0.468407 0.036 Uiso 1 1 calc R U . . .
C15 C 0.44011(16) 0.6750(2) 0.3814(2) 0.0409(8) Uani 1 1 d . . . . .
H15A H 0.459917 0.641100 0.439332 0.049 Uiso 1 1 calc R U . . .
H15B H 0.473880 0.721703 0.385561 0.049 Uiso 1 1 calc R U . . .
C16 C 0.43457(19) 0.6245(3) 0.2947(2) 0.0542(10) Uani 1 1 d . . . . .
H16A H 0.483450 0.604062 0.298538 0.081 Uiso 1 1 calc R U . . .
H16B H 0.415249 0.658526 0.237640 0.081 Uiso 1 1 calc R U . . .
H16C H 0.401400 0.578151 0.291283 0.081 Uiso 1 1 calc R U . . .
C17 C 0.12117(13) 0.45092(16) 0.69639(18) 0.0206(5) Uani 1 1 d . . . . .
C18 C 0.12160(14) 0.36443(16) 0.69738(18) 0.0230(6) Uani 1 1 d . . . . .
C19 C 0.08954(15) 0.32300(17) 0.7558(2) 0.0292(6) Uani 1 1 d . . . . .
H19A H 0.090895 0.264818 0.757365 0.035 Uiso 1 1 calc R U . . .
C20 C 0.05581(15) 0.36420(18) 0.8116(2) 0.0317(7) Uani 1 1 d . . . . .
H20A H 0.034340 0.334826 0.851256 0.038 Uiso 1 1 calc R U . . .
C21 C 0.05365(15) 0.44873(18) 0.8089(2) 0.0290(6) Uani 1 1 d . . . . .
H21A H 0.029719 0.477107 0.846586 0.035 Uiso 1 1 calc R U . . .
C22 C 0.08562(14) 0.49363(16) 0.75253(18) 0.0236(6) Uani 1 1 d . . . . .
C23 C 0.15529(15) 0.31475(16) 0.63507(19) 0.0270(6) Uani 1 1 d . . . . .
H23A H 0.181454 0.353600 0.604849 0.032 Uiso 1 1 calc R U . . .
C24 C 0.09549(19) 0.2712(2) 0.5554(2) 0.0430(8) Uani 1 1 d . . . . .
H24A H 0.060635 0.311780 0.517580 0.065 Uiso 1 1 calc R U . . .
H24B H 0.069382 0.232199 0.583283 0.065 Uiso 1 1 calc R U . . .
H24C H 0.118235 0.241797 0.514481 0.065 Uiso 1 1 calc R U . . .
C25 C 0.21173(17) 0.25180(18) 0.6927(2) 0.0382(7) Uani 1 1 d . . . . .
H25A H 0.249054 0.279717 0.744585 0.057 Uiso 1 1 calc R U . . .
H25B H 0.235422 0.225052 0.650997 0.057 Uiso 1 1 calc R U . . .
H25C H 0.186673 0.210517 0.719115 0.057 Uiso 1 1 calc R U . . .
C26 C 0.08081(16) 0.58657(17) 0.7522(2) 0.0297(6) Uani 1 1 d . . . . .
H26A H 0.111727 0.608204 0.714633 0.036 Uiso 1 1 calc R U . . .
C27 C 0.00155(18) 0.61573(19) 0.7041(2) 0.0413(8) Uani 1 1 d . . . . .
H27A H -0.017345 0.592208 0.640055 0.062 Uiso 1 1 calc R U . . .
H27B H 0.000708 0.675661 0.699663 0.062 Uiso 1 1 calc R U . . .
H27C H -0.029339 0.597950 0.741696 0.062 Uiso 1 1 calc R U . . .
C28 C 0.10989(19) 0.62242(19) 0.8517(2) 0.0420(8) Uani 1 1 d . . . . .
H28A H 0.160896 0.604774 0.881938 0.063 Uiso 1 1 calc R U . . .
H28B H 0.079583 0.603235 0.889515 0.063 Uiso 1 1 calc R U . . .
H28C H 0.107966 0.682368 0.847939 0.063 Uiso 1 1 calc R U . . .
Si1 Si 0.33315(4) 0.49361(5) 0.93253(5) 0.02420(18) Uani 1 1 d . . . . .
C29 C 0.30354(15) 0.56095(16) 0.82756(18) 0.0247(6) Uani 1 1 d . . . . .
H29A H 0.344654 0.599790 0.835139 0.030 Uiso 1 1 calc R U . . .
H29B H 0.262374 0.593750 0.835119 0.030 Uiso 1 1 calc R U . . .
C30 C 0.25605(16) 0.42831(19) 0.9422(2) 0.0370(7) Uani 1 1 d . . . . .
H30A H 0.238504 0.393105 0.885968 0.055 Uiso 1 1 calc R U . . .
H30B H 0.215723 0.463355 0.946373 0.055 Uiso 1 1 calc R U . . .
H30C H 0.273435 0.394190 0.999412 0.055 Uiso 1 1 calc R U . . .
C31 C 0.36877(18) 0.55008(19) 1.0493(2) 0.0368(7) Uani 1 1 d . . . . .
H31A H 0.331364 0.588849 1.054888 0.055 Uiso 1 1 calc R U . . .
H31B H 0.413633 0.580008 1.051863 0.055 Uiso 1 1 calc R U . . .
H31C H 0.379813 0.510714 1.101895 0.055 Uiso 1 1 calc R U . . .
C32 C 0.40993(16) 0.42522(18) 0.9256(2) 0.0338(7) Uani 1 1 d . . . . .
H32A H 0.393091 0.392046 0.867568 0.051 Uiso 1 1 calc R U . . .
H32B H 0.424855 0.389104 0.981240 0.051 Uiso 1 1 calc R U . . .
H32C H 0.451926 0.458818 0.924281 0.051 Uiso 1 1 calc R U . . .
Si2 Si 0.32338(4) 0.39207(5) 0.51686(6) 0.0291(2) Uani 1 1 d . . . . .
C33 C 0.32803(14) 0.41711(16) 0.63986(19) 0.0237(6) Uani 1 1 d . . . . .
H33A H 0.380662 0.425134 0.676425 0.028 Uiso 1 1 calc R U . . .
H33B H 0.311796 0.367635 0.666200 0.028 Uiso 1 1 calc R U . . .
C34 C 0.22809(19) 0.4003(2) 0.4289(2) 0.0487(9) Uani 1 1 d . . . . .
H34A H 0.193829 0.368330 0.451553 0.073 Uiso 1 1 calc R U . . .
H34B H 0.228041 0.379032 0.367107 0.073 Uiso 1 1 calc R U . . .
H34C H 0.212743 0.457879 0.422062 0.073 Uiso 1 1 calc R U . . .
C35 C 0.35213(17) 0.28420(17) 0.5032(2) 0.0374(7) Uani 1 1 d . . . . .
H35A H 0.317880 0.245901 0.517695 0.056 Uiso 1 1 calc R U . . .
H35B H 0.401898 0.274775 0.546977 0.056 Uiso 1 1 calc R U . . .
H35C H 0.351635 0.275560 0.437617 0.056 Uiso 1 1 calc R U . . .
C36 C 0.3841(2) 0.46288(19) 0.4754(3) 0.0473(9) Uani 1 1 d . . . . .
H36A H 0.359874 0.516181 0.458819 0.071 Uiso 1 1 calc R U . . .
H36B H 0.393113 0.439355 0.419388 0.071 Uiso 1 1 calc R U . . .
H36C H 0.431076 0.470020 0.526379 0.071 Uiso 1 1 calc R U . . .
C1S C 0.1429(3) 0.56368(15) 0.1153(3) 0.0354(13) Uani 0.780(7) 1 d DG U P A 1
C2S C 0.2142(2) 0.5909(3) 0.1605(3) 0.0429(15) Uani 0.780(7) 1 d DG U P A 1
H2A H 0.252943 0.552453 0.184459 0.051 Uiso 0.780(7) 1 calc R U P A 1
C3S C 0.22895(15) 0.6744(3) 0.1706(3) 0.0422(14) Uani 0.780(7) 1 d G U P A 1
H3B H 0.277702 0.693027 0.201480 0.051 Uiso 0.780(7) 1 calc R U P A 1
C4S C 0.1723(3) 0.73068(15) 0.1355(3) 0.0368(13) Uani 0.780(7) 1 d G U P A 1
H4B H 0.182381 0.787754 0.142440 0.044 Uiso 0.780(7) 1 calc R U P A 1
C5S C 0.1010(2) 0.7034(3) 0.0903(3) 0.0359(14) Uani 0.780(7) 1 d G U P A 1
H5B H 0.062300 0.741908 0.066378 0.043 Uiso 0.780(7) 1 calc R U P A 1
C6S C 0.08629(15) 0.6199(3) 0.0802(3) 0.0385(13) Uani 0.780(7) 1 d DG U P A 1
H6A H 0.037540 0.601334 0.049355 0.046 Uiso 0.780(7) 1 calc R U P A 1
C7S C 0.1251(4) 0.4741(3) 0.1036(4) 0.077(2) Uani 0.780(7) 1 d D U P A 1
H7A H 0.158420 0.443717 0.157149 0.115 Uiso 0.780(7) 1 calc R U P A 1
H7B H 0.130956 0.454548 0.044021 0.115 Uiso 0.780(7) 1 calc R U P A 1
H7C H 0.074148 0.465345 0.101962 0.115 Uiso 0.780(7) 1 calc R U P A 1
C1* C 0.1843(9) 0.5673(6) 0.1481(8) 0.029(4) Uani 0.220(7) 1 d DG U P A 2
C2* C 0.2296(5) 0.6352(11) 0.1777(9) 0.043(6) Uani 0.220(7) 1 d DG U P A 2
H2B H 0.279970 0.628014 0.213773 0.052 Uiso 0.220(7) 1 calc R U P A 2
C3* C 0.2012(9) 0.7136(8) 0.1547(11) 0.039(5) Uani 0.220(7) 1 d G U P A 2
H3C H 0.232223 0.760040 0.174918 0.046 Uiso 0.220(7) 1 calc R U P A 2
C4* C 0.1275(10) 0.7242(6) 0.1020(11) 0.026(4) Uani 0.220(7) 1 d G U P A 2
H4C H 0.108155 0.777792 0.086184 0.031 Uiso 0.220(7) 1 calc R U P A 2
C5* C 0.0822(5) 0.6563(11) 0.0723(9) 0.039(5) Uani 0.220(7) 1 d G U P A 2
H5C H 0.031833 0.663518 0.036304 0.047 Uiso 0.220(7) 1 calc R U P A 2
C6* C 0.1106(8) 0.5779(8) 0.0954(9) 0.032(5) Uani 0.220(7) 1 d DG U P A 2
H6B H 0.079578 0.531491 0.075158 0.038 Uiso 0.220(7) 1 calc R U P A 2
C7* C 0.2173(13) 0.4848(9) 0.1772(14) 0.091(8) Uani 0.220(7) 1 d D U P A 2
H7D H 0.270190 0.486914 0.186759 0.136 Uiso 0.220(7) 1 calc R U P A 2
H7E H 0.193994 0.444852 0.127232 0.136 Uiso 0.220(7) 1 calc R U P A 2
H7F H 0.209269 0.468270 0.236574 0.136 Uiso 0.220(7) 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
Sc1 N1 2.081(2) . ?
Sc1 C33 2.226(3) . ?
Sc1 C29 2.250(3) . ?
Sc1 N2 2.284(2) . ?
Sc1 N3 2.303(2) . ?
N1 C17 1.436(3) . ?
N1 C1 1.448(3) . ?
N2 C2 1.331(3) . ?
N2 C6 1.362(3) . ?
N3 C7 1.328(3) . ?
N3 C8 1.390(3) . ?
N4 C7 1.367(3) . ?
N4 C13 1.396(3) . ?
N4 C14 1.465(3) . ?
O1 C14 1.397(3) . ?
O1 C15 1.439(3) . ?
C1 C2 1.493(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.405(4) . ?
C3 C4 1.370(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.386(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.384(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.468(4) . ?
C8 C13 1.394(4) . ?
C8 C9 1.400(4) . ?
C9 C10 1.379(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.407(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.371(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.388(4) . ?
C12 H12A 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.502(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.411(4) . ?
C17 C22 1.418(4) . ?
C18 C19 1.389(4) . ?
C18 C23 1.521(4) . ?
C19 C20 1.378(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.380(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.394(4) . ?
C21 H21A 0.9500 . ?
C22 C26 1.520(4) . ?
C23 C24 1.533(4) . ?
C23 C25 1.538(4) . ?
C23 H23A 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.519(4) . ?
C26 C27 1.534(4) . ?
C26 H26A 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
Si1 C29 1.841(3) . ?
Si1 C30 1.866(3) . ?
Si1 C32 1.878(3) . ?
Si1 C31 1.887(3) . ?
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 . ?
Si2 C33 1.845(3) . ?
Si2 C35 1.875(3) . ?
Si2 C36 1.880(3) . ?
Si2 C34 1.880(3) . ?
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 . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S C7S 1.499(5) . ?
C2S C3S 1.3900 . ?
C2S H2A 0.9500 . ?
C3S C4S 1.3900 . ?
C3S H3B 0.9500 . ?
C4S C5S 1.3900 . ?
C4S H4B 0.9500 . ?
C5S C6S 1.3900 . ?
C5S H5B 0.9500 . ?
C6S H6A 0.9500 . ?
C7S H7A 0.9800 . ?
C7S H7B 0.9800 . ?
C7S H7C 0.9800 . ?
C1* C2* 1.3900 . ?
C1* C6* 1.3900 . ?
C1* C7* 1.493(10) . ?
C2* C3* 1.3900 . ?
C2* H2B 0.9500 . ?
C3* C4* 1.3900 . ?
C3* H3C 0.9500 . ?
C4* C5* 1.3900 . ?
C4* H4C 0.9500 . ?
C5* C6* 1.3900 . ?
C5* H5C 0.9500 . ?
C6* H6B 0.9500 . ?
C7* H7D 0.9800 . ?
C7* H7E 0.9800 . ?
C7* H7F 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
N1 Sc1 C33 110.35(9) . . ?
N1 Sc1 C29 105.57(9) . . ?
C33 Sc1 C29 115.54(10) . . ?
N1 Sc1 N2 72.79(8) . . ?
C33 Sc1 N2 108.77(9) . . ?
C29 Sc1 N2 132.46(9) . . ?
N1 Sc1 N3 140.57(8) . . ?
C33 Sc1 N3 90.90(9) . . ?
C29 Sc1 N3 93.47(9) . . ?
N2 Sc1 N3 68.94(7) . . ?
C17 N1 C1 111.12(19) . . ?
C17 N1 Sc1 126.73(16) . . ?
C1 N1 Sc1 122.15(16) . . ?
C2 N2 C6 120.0(2) . . ?
C2 N2 Sc1 117.13(16) . . ?
C6 N2 Sc1 121.92(16) . . ?
C7 N3 C8 105.9(2) . . ?
C7 N3 Sc1 118.27(16) . . ?
C8 N3 Sc1 135.66(16) . . ?
C7 N4 C13 106.7(2) . . ?
C7 N4 C14 128.1(2) . . ?
C13 N4 C14 125.1(2) . . ?
C14 O1 C15 112.8(2) . . ?
N1 C1 C2 111.3(2) . . ?
N1 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
N2 C2 C3 121.4(2) . . ?
N2 C2 C1 115.4(2) . . ?
C3 C2 C1 123.2(2) . . ?
C4 C3 C2 118.2(2) . . ?
C4 C3 H3A 120.9 . . ?
C2 C3 H3A 120.9 . . ?
C3 C4 C5 120.9(2) . . ?
C3 C4 H4A 119.6 . . ?
C5 C4 H4A 119.6 . . ?
C6 C5 C4 118.3(2) . . ?
C6 C5 H5A 120.9 . . ?
C4 C5 H5A 120.9 . . ?
N2 C6 C5 121.2(2) . . ?
N2 C6 C7 110.6(2) . . ?
C5 C6 C7 128.2(2) . . ?
N3 C7 N4 112.2(2) . . ?
N3 C7 C6 119.0(2) . . ?
N4 C7 C6 128.8(2) . . ?
N3 C8 C13 109.4(2) . . ?
N3 C8 C9 130.4(2) . . ?
C13 C8 C9 120.2(2) . . ?
C10 C9 C8 117.5(3) . . ?
C10 C9 H9A 121.3 . . ?
C8 C9 H9A 121.3 . . ?
C9 C10 C11 121.4(3) . . ?
C9 C10 H10A 119.3 . . ?
C11 C10 H10A 119.3 . . ?
C12 C11 C10 121.5(3) . . ?
C12 C11 H11A 119.3 . . ?
C10 C11 H11A 119.3 . . ?
C11 C12 C13 117.0(3) . . ?
C11 C12 H12A 121.5 . . ?
C13 C12 H12A 121.5 . . ?
C12 C13 C8 122.4(3) . . ?
C12 C13 N4 131.8(2) . . ?
C8 C13 N4 105.8(2) . . ?
O1 C14 N4 111.9(2) . . ?
O1 C14 H14A 109.2 . . ?
N4 C14 H14A 109.2 . . ?
O1 C14 H14B 109.2 . . ?
N4 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
O1 C15 C16 108.8(2) . . ?
O1 C15 H15A 109.9 . . ?
C16 C15 H15A 109.9 . . ?
O1 C15 H15B 109.9 . . ?
C16 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 119.2(2) . . ?
C18 C17 N1 120.6(2) . . ?
C22 C17 N1 120.2(2) . . ?
C19 C18 C17 119.4(2) . . ?
C19 C18 C23 118.7(2) . . ?
C17 C18 C23 121.9(2) . . ?
C20 C19 C18 121.7(3) . . ?
C20 C19 H19A 119.2 . . ?
C18 C19 H19A 119.2 . . ?
C19 C20 C21 119.1(3) . . ?
C19 C20 H20A 120.5 . . ?
C21 C20 H20A 120.5 . . ?
C20 C21 C22 121.8(3) . . ?
C20 C21 H21A 119.1 . . ?
C22 C21 H21A 119.1 . . ?
C21 C22 C17 118.8(3) . . ?
C21 C22 C26 119.2(2) . . ?
C17 C22 C26 121.9(2) . . ?
C18 C23 C24 110.9(2) . . ?
C18 C23 C25 112.3(2) . . ?
C24 C23 C25 109.8(2) . . ?
C18 C23 H23A 107.9 . . ?
C24 C23 H23A 107.9 . . ?
C25 C23 H23A 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C26 C22 112.2(2) . . ?
C28 C26 C27 109.5(2) . . ?
C22 C26 C27 111.2(2) . . ?
C28 C26 H26A 107.9 . . ?
C22 C26 H26A 107.9 . . ?
C27 C26 H26A 107.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 Si1 C30 111.65(13) . . ?
C29 Si1 C32 110.05(13) . . ?
C30 Si1 C32 108.69(14) . . ?
C29 Si1 C31 114.11(13) . . ?
C30 Si1 C31 105.69(15) . . ?
C32 Si1 C31 106.35(14) . . ?
Si1 C29 Sc1 127.15(13) . . ?
Si1 C29 H29A 105.5 . . ?
Sc1 C29 H29A 105.5 . . ?
Si1 C29 H29B 105.5 . . ?
Sc1 C29 H29B 105.5 . . ?
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 . . ?
C33 Si2 C35 113.13(13) . . ?
C33 Si2 C36 110.47(14) . . ?
C35 Si2 C36 107.85(14) . . ?
C33 Si2 C34 113.52(13) . . ?
C35 Si2 C34 104.25(15) . . ?
C36 Si2 C34 107.20(17) . . ?
Si2 C33 Sc1 122.20(13) . . ?
Si2 C33 H33A 106.8 . . ?
Sc1 C33 H33A 106.8 . . ?
Si2 C33 H33B 106.8 . . ?
Sc1 C33 H33B 106.8 . . ?
H33A C33 H33B 106.6 . . ?
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 . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S C7S 121.4(5) . . ?
C6S C1S C7S 118.6(5) . . ?
C3S C2S C1S 120.0 . . ?
C3S C2S H2A 120.0 . . ?
C1S C2S H2A 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C2S C3S H3B 120.0 . . ?
C4S C3S H3B 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C5S C4S H4B 120.0 . . ?
C3S C4S H4B 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C6S C5S H5B 120.0 . . ?
C4S C5S H5B 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6A 120.0 . . ?
C1S C6S H6A 120.0 . . ?
C1S C7S H7A 109.5 . . ?
C1S C7S H7B 109.5 . . ?
H7A C7S H7B 109.5 . . ?
C1S C7S H7C 109.5 . . ?
H7A C7S H7C 109.5 . . ?
H7B C7S H7C 109.5 . . ?
C2* C1* C6* 120.0 . . ?
C2* C1* C7* 117.6(14) . . ?
C6* C1* C7* 122.4(14) . . ?
C1* C2* C3* 120.0 . . ?
C1* C2* H2B 120.0 . . ?
C3* C2* H2B 120.0 . . ?
C4* C3* C2* 120.0 . . ?
C4* C3* H3C 120.0 . . ?
C2* C3* H3C 120.0 . . ?
C3* C4* C5* 120.0 . . ?
C3* C4* H4C 120.0 . . ?
C5* C4* H4C 120.0 . . ?
C4* C5* C6* 120.0 . . ?
C4* C5* H5C 120.0 . . ?
C6* C5* H5C 120.0 . . ?
C5* C6* C1* 120.0 . . ?
C5* C6* H6B 120.0 . . ?
C1* C6* H6B 120.0 . . ?
C1* C7* H7D 109.5 . . ?
C1* C7* H7E 109.5 . . ?
H7D C7* H7E 109.5 . . ?
C1* C7* H7F 109.5 . . ?
H7D C7* H7F 109.5 . . ?
H7E C7* H7F 109.5 . . ?

_refine_diff_density_max         1.118
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.072

####################################################################### 
# 
# 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_1Y
_database_code_depnum_ccdc_archive 'CCDC 1956757'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2019-09-30 deposited with the CCDC.	2019-12-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H55 N4 O Si2 Y, 1.5(C7 H8)'
_chemical_formula_sum            'C46.50 H67 N4 O Si2 Y'
_chemical_formula_weight         843.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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           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                   22.2860(10)
_cell_length_b                   15.6506(7)
_cell_length_c                   26.8173(12)
_cell_angle_alpha                90
_cell_angle_beta                 90.9180(10)
_cell_angle_gamma                90
_cell_volume                     9352.4(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5825
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      30.42

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_F_000             3592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.335
_shelx_estimated_absorpt_T_min   0.660
_shelx_estimated_absorpt_T_max   0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_T_max  0.816
_exptl_absorpt_process_details   'SADABS 2014/5'
_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            50513
_diffrn_reflns_av_unetI/netI     0.0809
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.768
_diffrn_reflns_theta_max         29.129
_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             12580
_reflns_number_gt                8480
_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
_computing_data_reduction        Saint
_computing_structure_solution    'SHELXT 2014/5'
_computing_structure_refinement  'SHELXL 2017/1'
_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)+(0.0519P)²+17.0591P] 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         12580
_refine_ls_number_parameters     552
_refine_ls_number_restraints     291
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0590
_refine_ls_wR_factor_ref         0.1383
_refine_ls_wR_factor_gt          0.1200
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.065
_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 0.33441(2) 0.54138(2) 0.36944(2) 0.01756(8) Uani 1 1 d . . . . .
N1 N 0.39640(11) 0.48466(15) 0.42710(9) 0.0173(5) Uani 1 1 d . . . . .
N2 N 0.39203(11) 0.65152(15) 0.41420(9) 0.0179(5) Uani 1 1 d . . . . .
N3 N 0.29907(11) 0.68786(15) 0.35428(9) 0.0184(5) Uani 1 1 d . . . . .
N4 N 0.29531(11) 0.82694(15) 0.37506(9) 0.0189(5) Uani 1 1 d . . . . .
O1 O 0.34551(10) 0.96075(13) 0.38735(8) 0.0238(5) Uani 1 1 d . . . . .
C1 C 0.44524(14) 0.53192(18) 0.45024(12) 0.0206(6) Uani 1 1 d . . . . .
H1A H 0.483816 0.510631 0.437300 0.025 Uiso 1 1 calc R U . . .
H1B H 0.445177 0.521855 0.486684 0.025 Uiso 1 1 calc R U . . .
C2 C 0.44039(14) 0.62644(18) 0.44034(11) 0.0185(6) Uani 1 1 d . . . . .
C3 C 0.48314(14) 0.68519(19) 0.45789(12) 0.0244(7) Uani 1 1 d . . . . .
H3A H 0.517433 0.666341 0.476287 0.029 Uiso 1 1 calc R U . . .
C4 C 0.47465(15) 0.7711(2) 0.44801(13) 0.0262(7) Uani 1 1 d . . . . .
H4A H 0.503452 0.811819 0.459168 0.031 Uiso 1 1 calc R U . . .
C5 C 0.42353(14) 0.79752(19) 0.42158(12) 0.0241(7) Uani 1 1 d . . . . .
H5A H 0.416950 0.856259 0.414432 0.029 Uiso 1 1 calc R U . . .
C6 C 0.38290(14) 0.73653(18) 0.40610(11) 0.0191(6) Uani 1 1 d . . . . .
C7 C 0.32600(13) 0.75167(17) 0.37847(11) 0.0180(6) Uani 1 1 d . . . . .
C8 C 0.24730(13) 0.72364(19) 0.33279(11) 0.0185(6) Uani 1 1 d . . . . .
C9 C 0.20261(14) 0.6861(2) 0.30292(12) 0.0230(7) Uani 1 1 d . . . . .
H9A H 0.203981 0.627286 0.294282 0.028 Uiso 1 1 calc R U . . .
C10 C 0.15621(14) 0.7384(2) 0.28645(12) 0.0259(7) Uani 1 1 d . . . . .
H10A H 0.125295 0.714964 0.265849 0.031 Uiso 1 1 calc R U . . .
C11 C 0.15377(14) 0.8252(2) 0.29946(12) 0.0244(7) Uani 1 1 d . . . . .
H11A H 0.121262 0.859044 0.287401 0.029 Uiso 1 1 calc R U . . .
C12 C 0.19750(14) 0.86268(19) 0.32941(12) 0.0218(7) Uani 1 1 d . . . . .
H12A H 0.195630 0.921288 0.338485 0.026 Uiso 1 1 calc R U . . .
C13 C 0.24438(13) 0.81031(19) 0.34559(11) 0.0186(6) Uani 1 1 d . . . . .
C14 C 0.30452(15) 0.90239(19) 0.40638(12) 0.0226(7) Uani 1 1 d . . . . .
H14A H 0.265495 0.931528 0.410571 0.027 Uiso 1 1 calc R U . . .
H14B H 0.318791 0.883724 0.439792 0.027 Uiso 1 1 calc R U . . .
C15 C 0.32081(16) 1.0125(2) 0.34768(13) 0.0289(8) Uani 1 1 d . . . . .
H15A H 0.283732 1.041050 0.358843 0.035 Uiso 1 1 calc R U . . .
H15B H 0.310587 0.976225 0.318520 0.035 Uiso 1 1 calc R U . . .
C16 C 0.36618(19) 1.0775(3) 0.33368(16) 0.0462(11) Uani 1 1 d . . . . .
H16A H 0.348996 1.115698 0.308253 0.069 Uiso 1 1 calc R U . . .
H16B H 0.401576 1.048839 0.320351 0.069 Uiso 1 1 calc R U . . .
H16C H 0.377872 1.110849 0.363204 0.069 Uiso 1 1 calc R U . . .
C17 C 0.39500(13) 0.39720(18) 0.44253(11) 0.0179(6) Uani 1 1 d . . . . .
C18 C 0.35608(14) 0.37107(18) 0.48131(11) 0.0196(6) Uani 1 1 d . . . . .
C19 C 0.35309(15) 0.28489(19) 0.49370(12) 0.0232(7) Uani 1 1 d . . . . .
H19A H 0.326686 0.267227 0.519180 0.028 Uiso 1 1 calc R U . . .
C20 C 0.38750(15) 0.2242(2) 0.46993(13) 0.0265(7) Uani 1 1 d . . . . .
H20A H 0.384388 0.165630 0.478760 0.032 Uiso 1 1 calc R U . . .
C21 C 0.42637(14) 0.24956(19) 0.43332(12) 0.0245(7) Uani 1 1 d . . . . .
H21A H 0.450666 0.208030 0.417529 0.029 Uiso 1 1 calc R U . . .
C22 C 0.43076(14) 0.33529(19) 0.41893(11) 0.0205(6) Uani 1 1 d . . . . .
C23 C 0.31974(14) 0.43489(19) 0.51069(12) 0.0214(7) Uani 1 1 d . . . . .
H23A H 0.318653 0.489857 0.491678 0.026 Uiso 1 1 calc R U . . .
C24 C 0.25511(15) 0.4059(2) 0.51860(13) 0.0293(8) Uani 1 1 d . . . . .
H24A H 0.236856 0.389774 0.486466 0.044 Uiso 1 1 calc R U . . .
H24B H 0.232139 0.452716 0.533270 0.044 Uiso 1 1 calc R U . . .
H24C H 0.254897 0.356600 0.541127 0.044 Uiso 1 1 calc R U . . .
C25 C 0.35055(16) 0.4518(2) 0.56157(13) 0.0333(8) Uani 1 1 d . . . . .
H25A H 0.391942 0.470514 0.556408 0.050 Uiso 1 1 calc R U . . .
H25B H 0.350697 0.399117 0.581363 0.050 Uiso 1 1 calc R U . . .
H25C H 0.328606 0.496367 0.579312 0.050 Uiso 1 1 calc R U . . .
C26 C 0.47546(14) 0.3595(2) 0.37955(12) 0.0246(7) Uani 1 1 d . . . . .
H26A H 0.471136 0.422066 0.372738 0.030 Uiso 1 1 calc R U . . .
C27 C 0.46473(18) 0.3112(2) 0.33024(13) 0.0357(9) Uani 1 1 d . . . . .
H27A H 0.423738 0.322038 0.318047 0.053 Uiso 1 1 calc R U . . .
H27B H 0.470202 0.249821 0.335821 0.053 Uiso 1 1 calc R U . . .
H27C H 0.493399 0.331069 0.305448 0.053 Uiso 1 1 calc R U . . .
C28 C 0.53992(15) 0.3433(2) 0.39921(14) 0.0335(8) Uani 1 1 d . . . . .
H28A H 0.546246 0.374029 0.430684 0.050 Uiso 1 1 calc R U . . .
H28B H 0.568736 0.363487 0.374645 0.050 Uiso 1 1 calc R U . . .
H28C H 0.545702 0.281897 0.404794 0.050 Uiso 1 1 calc R U . . .
Si1 Si 0.21385(4) 0.38241(6) 0.35006(4) 0.0253(2) Uani 1 1 d . . . . .
C29 C 0.23468(15) 0.4834(2) 0.38053(12) 0.0255(7) Uani 1 1 d . . . . .
H29A H 0.228876 0.475886 0.416788 0.031 Uiso 1 1 calc R U . . .
H29B H 0.205587 0.527248 0.369072 0.031 Uiso 1 1 calc R U . . .
C30 C 0.27624(18) 0.3034(2) 0.35789(18) 0.0502(12) Uani 1 1 d . . . . .
H30A H 0.312372 0.325458 0.341986 0.075 Uiso 1 1 calc R U . . .
H30B H 0.264572 0.249160 0.342297 0.075 Uiso 1 1 calc R U . . .
H30C H 0.284465 0.294273 0.393501 0.075 Uiso 1 1 calc R U . . .
C31 C 0.14381(18) 0.3305(3) 0.37441(16) 0.0438(10) Uani 1 1 d . . . . .
H31A H 0.148944 0.319001 0.410154 0.066 Uiso 1 1 calc R U . . .
H31B H 0.136564 0.276622 0.356664 0.066 Uiso 1 1 calc R U . . .
H31C H 0.109527 0.368789 0.369081 0.066 Uiso 1 1 calc R U . . .
C32 C 0.20086(19) 0.4009(3) 0.28173(14) 0.0436(10) Uani 1 1 d . . . . .
H32A H 0.237567 0.423496 0.266999 0.065 Uiso 1 1 calc R U . . .
H32B H 0.168175 0.442159 0.276932 0.065 Uiso 1 1 calc R U . . .
H32C H 0.190042 0.346847 0.265522 0.065 Uiso 1 1 calc R U . . .
Si2 Si 0.38702(4) 0.59002(6) 0.24036(3) 0.02221(19) Uani 1 1 d . . . . .
C33 C 0.37653(15) 0.5101(2) 0.28983(12) 0.0238(7) Uani 1 1 d . . . . .
H33A H 0.416537 0.484829 0.296677 0.029 Uiso 1 1 calc R U . . .
H33B H 0.351544 0.464136 0.274979 0.029 Uiso 1 1 calc R U . . .
C34 C 0.41950(16) 0.6923(2) 0.26572(13) 0.0312(8) Uani 1 1 d . . . . .
H34A H 0.389743 0.720839 0.286453 0.047 Uiso 1 1 calc R U . . .
H34B H 0.430277 0.729799 0.238009 0.047 Uiso 1 1 calc R U . . .
H34C H 0.455425 0.679550 0.285931 0.047 Uiso 1 1 calc R U . . .
C35 C 0.43722(16) 0.5537(2) 0.18842(13) 0.0310(8) Uani 1 1 d . . . . .
H35A H 0.476194 0.536150 0.202438 0.047 Uiso 1 1 calc R U . . .
H35B H 0.442946 0.600737 0.164885 0.047 Uiso 1 1 calc R U . . .
H35C H 0.418559 0.505192 0.170990 0.047 Uiso 1 1 calc R U . . .
C36 C 0.31240(16) 0.6164(2) 0.21048(13) 0.0324(8) Uani 1 1 d . . . . .
H36A H 0.290507 0.655866 0.231950 0.049 Uiso 1 1 calc R U . . .
H36B H 0.289032 0.563833 0.205952 0.049 Uiso 1 1 calc R U . . .
H36C H 0.318775 0.643191 0.177968 0.049 Uiso 1 1 calc R U . . .
C1S C 0.4986(3) 0.9666(4) 0.2714(3) 0.082(3) Uani 0.5 1 d DG U P A -1
C2S C 0.5211(3) 1.0488(4) 0.2777(2) 0.051(2) Uani 0.5 1 d DG U P A -1
H2SA H 0.547380 1.061284 0.304966 0.062 Uiso 0.5 1 calc R U P A -1
C3S C 0.5051(4) 1.1127(3) 0.2441(3) 0.043(2) Uani 0.5 1 d G U P A -1
H3SA H 0.520413 1.168950 0.248362 0.052 Uiso 0.5 1 calc R U P A -1
C4S C 0.4666(4) 1.0945(5) 0.2042(3) 0.074(3) Uani 0.5 1 d G U P A -1
H4SA H 0.455657 1.138188 0.181196 0.089 Uiso 0.5 1 calc R U P A -1
C5S C 0.4442(3) 1.0122(5) 0.1979(3) 0.117(4) Uani 0.5 1 d G U P A -1
H5SA H 0.417868 0.999758 0.170633 0.140 Uiso 0.5 1 calc R U P A -1
C6S C 0.4602(3) 0.9483(4) 0.2315(3) 0.085(3) Uani 0.5 1 d DG U P A -1
H6SA H 0.444834 0.892090 0.227236 0.102 Uiso 0.5 1 calc R U P A -1
C7S C 0.5114(5) 0.9020(7) 0.3063(4) 0.088(2) Uani 0.5 1 d D U P A -1
H7SA H 0.473827 0.875244 0.316672 0.132 Uiso 0.5 1 calc R U P A -1
H7SB H 0.531939 0.926827 0.335425 0.132 Uiso 0.5 1 calc R U P A -1
H7SC H 0.537199 0.858887 0.291111 0.132 Uiso 0.5 1 calc R U P A -1
C8S C -0.0291(3) 0.4927(5) 0.5116(3) 0.065(2) Uani 0.5 1 d DG U P B -1
C9S C 0.0293(4) 0.4888(4) 0.5304(2) 0.057(3) Uani 0.5 1 d DG U P B -1
H9SA H 0.036469 0.475148 0.564486 0.068 Uiso 0.5 1 calc R U P B -1
C10S C 0.0773(3) 0.5047(4) 0.4993(3) 0.055(2) Uani 0.5 1 d G U P B -1
H10B H 0.117275 0.502040 0.512091 0.066 Uiso 0.5 1 calc R U P B -1
C11S C 0.0669(3) 0.5247(5) 0.4494(3) 0.105(4) Uani 0.5 1 d G U P B -1
H11B H 0.099714 0.535583 0.428086 0.126 Uiso 0.5 1 calc R U P B -1
C12S C 0.0085(4) 0.5286(5) 0.4306(2) 0.082(3) Uani 0.5 1 d G U P B -1
H12B H 0.001348 0.542234 0.396476 0.098 Uiso 0.5 1 calc R U P B -1
C13S C -0.0395(3) 0.5126(5) 0.4617(3) 0.061(3) Uani 0.5 1 d DG U P B -1
H13A H -0.079459 0.515342 0.448871 0.073 Uiso 0.5 1 calc R U P B -1
C14S C -0.0785(6) 0.4767(9) 0.5429(5) 0.088(2) Uani 0.5 1 d D U P B -1
H14C H -0.064283 0.450213 0.573974 0.132 Uiso 0.5 1 calc R U P B -1
H14D H -0.106840 0.438213 0.525850 0.132 Uiso 0.5 1 calc R U P B -1
H14E H -0.098710 0.530758 0.550423 0.132 Uiso 0.5 1 calc R U P B -1
C15S C 0.28310(19) 0.7694(4) 0.5238(2) 0.0373(18) Uani 0.5 1 d DG U P C -1
C16S C 0.2788(2) 0.6902(3) 0.5006(2) 0.039(2) Uani 0.5 1 d DG U P C -1
H16D H 0.309103 0.648360 0.506185 0.046 Uiso 0.5 1 calc R U P C -1
C17S C 0.2303(3) 0.6722(3) 0.4691(2) 0.045(2) Uani 0.5 1 d G U P C -1
H17A H 0.227389 0.618023 0.453230 0.054 Uiso 0.5 1 calc R U P C -1
C18S C 0.1860(2) 0.7333(4) 0.46090(18) 0.047(2) Uani 0.5 1 d G U P C -1
H18A H 0.152850 0.721017 0.439402 0.057 Uiso 0.5 1 calc R U P C -1
C19S C 0.19029(19) 0.8125(4) 0.4841(2) 0.0356(17) Uani 0.5 1 d G U P C -1
H19B H 0.160025 0.854349 0.478528 0.043 Uiso 0.5 1 calc R U P C -1
C20S C 0.2388(2) 0.8306(3) 0.5156(2) 0.0285(18) Uani 0.5 1 d DG U P C -1
H20B H 0.241738 0.884688 0.531484 0.034 Uiso 0.5 1 calc R U P C -1
C21S C 0.3342(5) 0.7898(8) 0.5556(4) 0.088(2) Uani 0.5 1 d D U P C -1
H21B H 0.339946 0.744499 0.580449 0.132 Uiso 0.5 1 calc R U P C -1
H21C H 0.327124 0.844233 0.572541 0.132 Uiso 0.5 1 calc R U P C -1
H21D H 0.370255 0.794436 0.535272 0.132 Uiso 0.5 1 calc R U P C -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
Y1 N1 2.240(2) . ?
Y1 C33 2.396(3) . ?
Y1 C29 2.424(3) . ?
Y1 N2 2.452(2) . ?
Y1 N3 2.456(2) . ?
N1 C17 1.430(4) . ?
N1 C1 1.447(4) . ?
N2 C2 1.335(4) . ?
N2 C6 1.363(4) . ?
N3 C7 1.329(4) . ?
N3 C8 1.398(4) . ?
N4 C7 1.365(4) . ?
N4 C13 1.397(4) . ?
N4 C14 1.462(4) . ?
O1 C14 1.394(4) . ?
O1 C15 1.439(4) . ?
C1 C2 1.506(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.400(4) . ?
C3 C4 1.382(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.395(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.375(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.477(4) . ?
C8 C9 1.397(4) . ?
C8 C13 1.401(4) . ?
C9 C10 1.386(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.404(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.384(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.392(4) . ?
C12 H12A 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.487(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.411(4) . ?
C17 C18 1.425(4) . ?
C18 C19 1.391(4) . ?
C18 C23 1.515(4) . ?
C19 C20 1.382(5) . ?
C19 H19A 0.9500 . ?
C20 C21 1.378(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.400(4) . ?
C21 H21A 0.9500 . ?
C22 C26 1.512(5) . ?
C23 C24 1.528(4) . ?
C23 C25 1.540(4) . ?
C23 H23A 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.539(5) . ?
C26 C28 1.543(5) . ?
C26 H26A 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
Si1 C29 1.835(3) . ?
Si1 C30 1.870(4) . ?
Si1 C32 1.873(4) . ?
Si1 C31 1.886(4) . ?
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 . ?
Si2 C33 1.841(3) . ?
Si2 C34 1.880(3) . ?
Si2 C36 1.880(3) . ?
Si2 C35 1.888(4) . ?
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 . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S C7S 1.402(9) . ?
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 H6SA 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C8S C9S 1.3900 . ?
C8S C13S 1.3900 . ?
C8S C14S 1.418(9) . ?
C9S C10S 1.3900 . ?
C9S H9SA 0.9500 . ?
C10S C11S 1.3900 . ?
C10S H10B 0.9500 . ?
C11S C12S 1.3900 . ?
C11S H11B 0.9500 . ?
C12S C13S 1.3900 . ?
C12S H12B 0.9500 . ?
C13S H13A 0.9500 . ?
C14S H14C 0.9800 . ?
C14S H14D 0.9800 . ?
C14S H14E 0.9800 . ?
C15S C16S 1.3900 . ?
C15S C20S 1.3900 . ?
C15S C21S 1.448(9) . ?
C16S C17S 1.3900 . ?
C16S H16D 0.9500 . ?
C17S C18S 1.3900 . ?
C17S H17A 0.9500 . ?
C18S C19S 1.3900 . ?
C18S H18A 0.9500 . ?
C19S C20S 1.3900 . ?
C19S H19B 0.9500 . ?
C20S H20B 0.9500 . ?
C21S H21B 0.9800 . ?
C21S H21C 0.9800 . ?
C21S H21D 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
N1 Y1 C33 106.74(10) . . ?
N1 Y1 C29 108.87(10) . . ?
C33 Y1 C29 113.96(11) . . ?
N1 Y1 N2 68.18(8) . . ?
C33 Y1 N2 111.72(10) . . ?
C29 Y1 N2 132.64(10) . . ?
N1 Y1 N3 132.59(8) . . ?
C33 Y1 N3 99.92(10) . . ?
C29 Y1 N3 94.46(10) . . ?
N2 Y1 N3 65.72(8) . . ?
C17 N1 C1 112.6(2) . . ?
C17 N1 Y1 124.25(17) . . ?
C1 N1 Y1 122.99(18) . . ?
C2 N2 C6 119.2(2) . . ?
C2 N2 Y1 117.54(18) . . ?
C6 N2 Y1 122.18(18) . . ?
C7 N3 C8 105.3(2) . . ?
C7 N3 Y1 118.65(18) . . ?
C8 N3 Y1 134.61(19) . . ?
C7 N4 C13 106.2(2) . . ?
C7 N4 C14 126.4(2) . . ?
C13 N4 C14 125.5(2) . . ?
C14 O1 C15 113.2(2) . . ?
N1 C1 C2 112.0(2) . . ?
N1 C1 H1A 109.2 . . ?
C2 C1 H1A 109.2 . . ?
N1 C1 H1B 109.2 . . ?
C2 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
N2 C2 C3 121.5(3) . . ?
N2 C2 C1 115.9(2) . . ?
C3 C2 C1 122.6(3) . . ?
C4 C3 C2 118.9(3) . . ?
C4 C3 H3A 120.5 . . ?
C2 C3 H3A 120.5 . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
C6 C5 C4 118.4(3) . . ?
C6 C5 H5A 120.8 . . ?
C4 C5 H5A 120.8 . . ?
N2 C6 C5 122.2(3) . . ?
N2 C6 C7 111.2(2) . . ?
C5 C6 C7 126.6(3) . . ?
N3 C7 N4 113.2(2) . . ?
N3 C7 C6 120.1(2) . . ?
N4 C7 C6 126.7(3) . . ?
C9 C8 N3 130.1(3) . . ?
C9 C8 C13 120.8(3) . . ?
N3 C8 C13 109.1(2) . . ?
C10 C9 C8 117.1(3) . . ?
C10 C9 H9A 121.4 . . ?
C8 C9 H9A 121.4 . . ?
C9 C10 C11 121.6(3) . . ?
C9 C10 H10A 119.2 . . ?
C11 C10 H10A 119.2 . . ?
C12 C11 C10 121.7(3) . . ?
C12 C11 H11A 119.2 . . ?
C10 C11 H11A 119.2 . . ?
C11 C12 C13 116.7(3) . . ?
C11 C12 H12A 121.6 . . ?
C13 C12 H12A 121.6 . . ?
C12 C13 N4 131.7(3) . . ?
C12 C13 C8 122.1(3) . . ?
N4 C13 C8 106.2(2) . . ?
O1 C14 N4 113.9(3) . . ?
O1 C14 H14A 108.8 . . ?
N4 C14 H14A 108.8 . . ?
O1 C14 H14B 108.8 . . ?
N4 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
O1 C15 C16 108.6(3) . . ?
O1 C15 H15A 110.0 . . ?
C16 C15 H15A 110.0 . . ?
O1 C15 H15B 110.0 . . ?
C16 C15 H15B 110.0 . . ?
H15A C15 H15B 108.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 119.0(3) . . ?
C22 C17 N1 120.8(3) . . ?
C18 C17 N1 120.1(3) . . ?
C19 C18 C17 119.0(3) . . ?
C19 C18 C23 119.2(3) . . ?
C17 C18 C23 121.8(3) . . ?
C20 C19 C18 121.8(3) . . ?
C20 C19 H19A 119.1 . . ?
C18 C19 H19A 119.1 . . ?
C21 C20 C19 119.4(3) . . ?
C21 C20 H20A 120.3 . . ?
C19 C20 H20A 120.3 . . ?
C20 C21 C22 121.3(3) . . ?
C20 C21 H21A 119.3 . . ?
C22 C21 H21A 119.3 . . ?
C21 C22 C17 119.5(3) . . ?
C21 C22 C26 118.9(3) . . ?
C17 C22 C26 121.6(3) . . ?
C18 C23 C24 112.9(3) . . ?
C18 C23 C25 109.8(3) . . ?
C24 C23 C25 109.6(3) . . ?
C18 C23 H23A 108.1 . . ?
C24 C23 H23A 108.1 . . ?
C25 C23 H23A 108.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C27 112.5(3) . . ?
C22 C26 C28 109.9(3) . . ?
C27 C26 C28 110.1(3) . . ?
C22 C26 H26A 108.1 . . ?
C27 C26 H26A 108.1 . . ?
C28 C26 H26A 108.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 Si1 C30 109.68(16) . . ?
C29 Si1 C32 109.65(17) . . ?
C30 Si1 C32 108.4(2) . . ?
C29 Si1 C31 114.96(18) . . ?
C30 Si1 C31 107.1(2) . . ?
C32 Si1 C31 106.84(18) . . ?
Si1 C29 Y1 119.60(16) . . ?
Si1 C29 H29A 107.4 . . ?
Y1 C29 H29A 107.4 . . ?
Si1 C29 H29B 107.4 . . ?
Y1 C29 H29B 107.4 . . ?
H29A C29 H29B 107.0 . . ?
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 . . ?
C33 Si2 C34 111.73(15) . . ?
C33 Si2 C36 109.55(16) . . ?
C34 Si2 C36 107.47(16) . . ?
C33 Si2 C35 114.24(15) . . ?
C34 Si2 C35 107.12(16) . . ?
C36 Si2 C35 106.39(16) . . ?
Si2 C33 Y1 124.03(15) . . ?
Si2 C33 H33A 106.3 . . ?
Y1 C33 H33A 106.3 . . ?
Si2 C33 H33B 106.3 . . ?
Y1 C33 H33B 106.3 . . ?
H33A C33 H33B 106.4 . . ?
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 . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S C7S 121.2(7) . . ?
C6S C1S C7S 118.7(7) . . ?
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 . . ?
C5S C4S C3S 120.0 . . ?
C5S C4S H4SA 120.0 . . ?
C3S C4S H4SA 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C4S C5S H5SA 120.0 . . ?
C6S C5S H5SA 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6SA 120.0 . . ?
C1S C6S H6SA 120.0 . . ?
C1S C7S H7SA 109.5 . . ?
C1S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
C1S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C9S C8S C13S 120.0 . . ?
C9S C8S C14S 120.7(8) . . ?
C13S C8S C14S 119.3(8) . . ?
C10S C9S C8S 120.0 . . ?
C10S C9S H9SA 120.0 . . ?
C8S C9S H9SA 120.0 . . ?
C11S C10S C9S 120.0 . . ?
C11S C10S H10B 120.0 . . ?
C9S C10S H10B 120.0 . . ?
C10S C11S C12S 120.0 . . ?
C10S C11S H11B 120.0 . . ?
C12S C11S H11B 120.0 . . ?
C11S C12S C13S 120.0 . . ?
C11S C12S H12B 120.0 . . ?
C13S C12S H12B 120.0 . . ?
C12S C13S C8S 120.0 . . ?
C12S C13S H13A 120.0 . . ?
C8S C13S H13A 120.0 . . ?
C8S C14S H14C 109.5 . . ?
C8S C14S H14D 109.5 . . ?
H14C C14S H14D 109.5 . . ?
C8S C14S H14E 109.5 . . ?
H14C C14S H14E 109.5 . . ?
H14D C14S H14E 109.5 . . ?
C16S C15S C20S 120.0 . . ?
C16S C15S C21S 120.5(7) . . ?
C20S C15S C21S 119.4(7) . . ?
C17S C16S C15S 120.0 . . ?
C17S C16S H16D 120.0 . . ?
C15S C16S H16D 120.0 . . ?
C16S C17S C18S 120.0 . . ?
C16S C17S H17A 120.0 . . ?
C18S C17S H17A 120.0 . . ?
C19S C18S C17S 120.0 . . ?
C19S C18S H18A 120.0 . . ?
C17S C18S H18A 120.0 . . ?
C18S C19S C20S 120.0 . . ?
C18S C19S H19B 120.0 . . ?
C20S C19S H19B 120.0 . . ?
C19S C20S C15S 120.0 . . ?
C19S C20S H20B 120.0 . . ?
C15S C20S H20B 120.0 . . ?
C15S C21S H21B 109.5 . . ?
C15S C21S H21C 109.5 . . ?
H21B C21S H21C 109.5 . . ?
C15S C21S H21D 109.5 . . ?
H21B C21S H21D 109.5 . . ?
H21C C21S H21D 109.5 . . ?

_refine_diff_density_max         1.102
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.094

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

data_1Y_THF
_database_code_depnum_ccdc_archive 'CCDC 1956758'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2019-09-30 deposited with the CCDC.	2019-12-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H63 N4 O2 Si2 Y, 0.5(C6 H14)'
_chemical_formula_sum            'C43 H70 N4 O2 Si2 Y'
_chemical_formula_weight         820.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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      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                   11.6694(6)
_cell_length_b                   13.2058(7)
_cell_length_c                   17.2330(9)
_cell_angle_alpha                112.2250(10)
_cell_angle_beta                 104.7190(10)
_cell_angle_gamma                91.7040(10)
_cell_volume                     2354.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    6330
_cell_measurement_theta_min      2.242
_cell_measurement_theta_max      29.145

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_F_000             878
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.325
_shelx_estimated_absorpt_T_min   0.684
_shelx_estimated_absorpt_T_max   0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.644
_exptl_absorpt_correction_T_max  0.953
_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       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31664
_diffrn_reflns_av_unetI/netI     0.0794
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.682
_diffrn_reflns_theta_max         30.033
_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             13779
_reflns_number_gt                9684
_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       APEX2
_computing_cell_refinement       Saint
_computing_data_reduction        Saint
_computing_structure_solution    'SHELXT 2014/5'
_computing_structure_refinement  'SHELXL 2017/1'
_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)+(0.0530P)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         13779
_refine_ls_number_parameters     500
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1101
_refine_ls_wR_factor_gt          0.0981
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.012
_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
Y1 Y 0.59547(2) 0.35540(2) 0.77619(2) 0.01646(6) Uani 1 1 d . . . . .
N1 N 0.60508(16) 0.18881(14) 0.67395(11) 0.0184(4) Uani 1 1 d . . . . .
N2 N 0.46122(16) 0.32167(14) 0.62888(11) 0.0199(4) Uani 1 1 d . . . . .
N3 N 0.48029(16) 0.50786(14) 0.76732(11) 0.0194(4) Uani 1 1 d . . . . .
N4 N 0.37475(17) 0.59947(15) 0.69398(11) 0.0227(4) Uani 1 1 d . . . . .
O1 O 0.20777(15) 0.60625(14) 0.58190(10) 0.0315(4) Uani 1 1 d . . . . .
C1 C 0.5223(2) 0.14059(17) 0.58722(13) 0.0205(4) Uani 1 1 d . . . . .
H1A H 0.470389 0.076442 0.582248 0.025 Uiso 1 1 calc R U . . .
H1B H 0.567899 0.113247 0.543900 0.025 Uiso 1 1 calc R U . . .
C2 C 0.4455(2) 0.22059(17) 0.56597(14) 0.0211(5) Uani 1 1 d . . . . .
C3 C 0.3614(2) 0.19064(19) 0.48420(14) 0.0261(5) Uani 1 1 d . . . . .
H3A H 0.352194 0.118475 0.440047 0.031 Uiso 1 1 calc R U . . .
C4 C 0.2922(2) 0.2674(2) 0.46876(15) 0.0304(6) Uani 1 1 d . . . . .
H4A H 0.234719 0.248629 0.413595 0.037 Uiso 1 1 calc R U . . .
C5 C 0.3067(2) 0.37288(19) 0.53449(15) 0.0281(5) Uani 1 1 d . . . . .
H5A H 0.258733 0.426535 0.525435 0.034 Uiso 1 1 calc R U . . .
C6 C 0.3925(2) 0.39702(17) 0.61278(13) 0.0212(5) Uani 1 1 d . . . . .
C7 C 0.4171(2) 0.50207(17) 0.69021(14) 0.0212(5) Uani 1 1 d . . . . .
C8 C 0.4778(2) 0.61329(18) 0.82677(14) 0.0210(5) Uani 1 1 d . . . . .
C9 C 0.5309(2) 0.66247(18) 0.91670(14) 0.0242(5) Uani 1 1 d . . . . .
H9A H 0.575829 0.623327 0.947314 0.029 Uiso 1 1 calc R U . . .
C10 C 0.5153(2) 0.77086(19) 0.95958(14) 0.0293(5) Uani 1 1 d . . . . .
H10A H 0.550659 0.807008 1.020996 0.035 Uiso 1 1 calc R U . . .
C11 C 0.4489(3) 0.8286(2) 0.91485(15) 0.0336(6) Uani 1 1 d . . . . .
H11A H 0.439317 0.902601 0.946826 0.040 Uiso 1 1 calc R U . . .
C12 C 0.3967(2) 0.78090(19) 0.82530(15) 0.0296(5) Uani 1 1 d . . . . .
H12A H 0.352684 0.820600 0.794791 0.035 Uiso 1 1 calc R U . . .
C13 C 0.4122(2) 0.67144(18) 0.78219(14) 0.0231(5) Uani 1 1 d . . . . .
C14 C 0.3308(2) 0.6325(2) 0.62090(15) 0.0264(5) Uani 1 1 d . . . . .
H14A H 0.352827 0.713392 0.642199 0.032 Uiso 1 1 calc R U . . .
H14B H 0.371847 0.596496 0.575904 0.032 Uiso 1 1 calc R U . . .
C15 C 0.1417(3) 0.6831(3) 0.62987(19) 0.0551(9) Uani 1 1 d . . . . .
H15A H 0.179456 0.759597 0.647557 0.066 Uiso 1 1 calc R U . . .
H15B H 0.141638 0.671714 0.683442 0.066 Uiso 1 1 calc R U . . .
C16 C 0.0181(3) 0.6664(4) 0.5744(2) 0.0764(12) Uani 1 1 d . . . . .
H16A H -0.025996 0.722586 0.605163 0.115 Uiso 1 1 calc R U . . .
H16B H -0.021126 0.592762 0.561319 0.115 Uiso 1 1 calc R U . . .
H16C H 0.018936 0.672599 0.519619 0.115 Uiso 1 1 calc R U . . .
C17 C 0.6885(2) 0.11580(17) 0.68598(13) 0.0198(4) Uani 1 1 d . . . . .
C18 C 0.6718(2) 0.04790(17) 0.73041(14) 0.0225(5) Uani 1 1 d . . . . .
C19 C 0.7595(2) -0.01640(19) 0.74705(15) 0.0299(6) Uani 1 1 d . . . . .
H19A H 0.749156 -0.060830 0.777785 0.036 Uiso 1 1 calc R U . . .
C20 C 0.8611(2) -0.0170(2) 0.71987(16) 0.0350(6) Uani 1 1 d . . . . .
H20A H 0.920889 -0.059983 0.733224 0.042 Uiso 1 1 calc R U . . .
C21 C 0.8755(2) 0.0450(2) 0.67326(16) 0.0317(6) Uani 1 1 d . . . . .
H21A H 0.944328 0.042333 0.653064 0.038 Uiso 1 1 calc R U . . .
C22 C 0.7907(2) 0.11163(18) 0.65515(14) 0.0245(5) Uani 1 1 d . . . . .
C23 C 0.5578(2) 0.04057(19) 0.75617(15) 0.0283(5) Uani 1 1 d . . . . .
H23A H 0.514335 0.102675 0.750463 0.034 Uiso 1 1 calc R U . . .
C24 C 0.4770(2) -0.0680(2) 0.69324(17) 0.0345(6) Uani 1 1 d . . . . .
H24A H 0.462995 -0.074392 0.632941 0.052 Uiso 1 1 calc R U . . .
H24B H 0.400373 -0.068911 0.706712 0.052 Uiso 1 1 calc R U . . .
H24C H 0.515903 -0.130234 0.699804 0.052 Uiso 1 1 calc R U . . .
C25 C 0.5804(3) 0.0509(2) 0.85019(17) 0.0421(7) Uani 1 1 d . . . . .
H25A H 0.631278 0.120931 0.890242 0.063 Uiso 1 1 calc R U . . .
H25B H 0.620548 -0.010660 0.856976 0.063 Uiso 1 1 calc R U . . .
H25C H 0.503953 0.049029 0.863748 0.063 Uiso 1 1 calc R U . . .
C26 C 0.8105(2) 0.1790(2) 0.60410(15) 0.0286(5) Uani 1 1 d . . . . .
H26A H 0.739419 0.218324 0.595572 0.034 Uiso 1 1 calc R U . . .
C27 C 0.8200(3) 0.1047(3) 0.51297(18) 0.0462(7) Uani 1 1 d . . . . .
H27A H 0.749225 0.048348 0.481886 0.069 Uiso 1 1 calc R U . . .
H27B H 0.892013 0.068729 0.519390 0.069 Uiso 1 1 calc R U . . .
H27C H 0.824853 0.149784 0.479636 0.069 Uiso 1 1 calc R U . . .
C28 C 0.9211(2) 0.2664(2) 0.65450(19) 0.0405(7) Uani 1 1 d . . . . .
H28A H 0.911365 0.316082 0.710695 0.061 Uiso 1 1 calc R U . . .
H28B H 0.930779 0.309117 0.620256 0.061 Uiso 1 1 calc R U . . .
H28C H 0.992068 0.230175 0.664881 0.061 Uiso 1 1 calc R U . . .
Si1 Si 0.29113(6) 0.29873(5) 0.80603(4) 0.02548(14) Uani 1 1 d . . . . .
C29 C 0.4534(2) 0.33798(19) 0.85596(14) 0.0234(5) Uani 1 1 d . . . . .
H29A H 0.480674 0.283913 0.881275 0.028 Uiso 1 1 calc R U . . .
H29B H 0.464905 0.410119 0.905921 0.028 Uiso 1 1 calc R U . . .
C30 C 0.2209(2) 0.4079(2) 0.77226(18) 0.0353(6) Uani 1 1 d . . . . .
H30A H 0.227554 0.396644 0.714099 0.053 Uiso 1 1 calc R U . . .
H30B H 0.262343 0.481121 0.814552 0.053 Uiso 1 1 calc R U . . .
H30C H 0.136290 0.402629 0.770572 0.053 Uiso 1 1 calc R U . . .
C31 C 0.2579(2) 0.1641(2) 0.70698(19) 0.0441(7) Uani 1 1 d . . . . .
H31A H 0.293651 0.172402 0.663699 0.066 Uiso 1 1 calc R U . . .
H31B H 0.171058 0.143619 0.681393 0.066 Uiso 1 1 calc R U . . .
H31C H 0.291624 0.106185 0.724363 0.066 Uiso 1 1 calc R U . . .
C32 C 0.2042(2) 0.2761(2) 0.87855(19) 0.0412(7) Uani 1 1 d . . . . .
H32A H 0.207184 0.346599 0.927058 0.062 Uiso 1 1 calc R U . . .
H32B H 0.239640 0.223495 0.901879 0.062 Uiso 1 1 calc R U . . .
H32C H 0.120718 0.246664 0.844230 0.062 Uiso 1 1 calc R U . . .
Si2 Si 0.78295(6) 0.57388(5) 0.74690(4) 0.02719(15) Uani 1 1 d . . . . .
C33 C 0.7630(2) 0.50163(19) 0.81532(15) 0.0257(5) Uani 1 1 d . . . . .
H33A H 0.761977 0.559607 0.871946 0.031 Uiso 1 1 calc R U . . .
H33B H 0.837228 0.468733 0.827312 0.031 Uiso 1 1 calc R U . . .
C34 C 0.7204(3) 0.4841(2) 0.62638(16) 0.0422(7) Uani 1 1 d . . . . .
H34A H 0.633019 0.469030 0.611454 0.063 Uiso 1 1 calc R U . . .
H34B H 0.753630 0.414251 0.612988 0.063 Uiso 1 1 calc R U . . .
H34C H 0.741936 0.522389 0.592166 0.063 Uiso 1 1 calc R U . . .
C35 C 0.7077(3) 0.7011(2) 0.7657(2) 0.0459(7) Uani 1 1 d . . . . .
H35A H 0.731224 0.748167 0.828442 0.069 Uiso 1 1 calc R U . . .
H35B H 0.620671 0.679752 0.744716 0.069 Uiso 1 1 calc R U . . .
H35C H 0.731830 0.741703 0.733925 0.069 Uiso 1 1 calc R U . . .
C36 C 0.9437(3) 0.6225(3) 0.7624(2) 0.0468(7) Uani 1 1 d . . . . .
H36A H 0.979929 0.674583 0.823102 0.070 Uiso 1 1 calc R U . . .
H36B H 0.947143 0.659362 0.722986 0.070 Uiso 1 1 calc R U . . .
H36C H 0.987736 0.559006 0.749017 0.070 Uiso 1 1 calc R U . . .
O2 O 0.73825(14) 0.31676(12) 0.88877(9) 0.0229(3) Uani 1 1 d . . . . .
C37 C 0.7403(2) 0.3827(2) 0.97887(15) 0.0358(6) Uani 1 1 d D . . . .
H37A H 0.698397 0.339144 1.001825 0.043 Uiso 0.593(14) 1 calc R U P A 1
H37B H 0.701672 0.449510 0.982915 0.043 Uiso 0.593(14) 1 calc R U P A 1
H37C H 0.664275 0.364612 0.989445 0.043 Uiso 0.407(14) 1 calc R U P A 2
H37D H 0.751852 0.462476 0.991343 0.043 Uiso 0.407(14) 1 calc R U P A 2
C38 C 0.8711(4) 0.4136(7) 1.0288(4) 0.047(2) Uani 0.593(14) 1 d D U P A 1
H38A H 0.903971 0.483361 1.028510 0.056 Uiso 0.593(14) 1 calc R U P A 1
H38B H 0.883626 0.422379 1.090110 0.056 Uiso 0.593(14) 1 calc R U P A 1
C39 C 0.9272(8) 0.3214(9) 0.9822(3) 0.070(3) Uani 0.593(14) 1 d D U P A 1
H39A H 0.921824 0.260706 1.002141 0.084 Uiso 0.593(14) 1 calc R U P A 1
H39B H 1.012423 0.345376 0.991060 0.084 Uiso 0.593(14) 1 calc R U P A 1
C38* C 0.8426(11) 0.3542(14) 1.0352(5) 0.059(3) Uani 0.407(14) 1 d D U P A 2
H38C H 0.897010 0.421937 1.078521 0.070 Uiso 0.407(14) 1 calc R U P A 2
H38D H 0.813335 0.315157 1.066924 0.070 Uiso 0.407(14) 1 calc R U P A 2
C39* C 0.9051(12) 0.2825(12) 0.9761(5) 0.047(3) Uani 0.407(14) 1 d D U P A 2
H39C H 0.891693 0.205725 0.971369 0.057 Uiso 0.407(14) 1 calc R U P A 2
H39D H 0.992259 0.308501 0.998829 0.057 Uiso 0.407(14) 1 calc R U P A 2
C40 C 0.8575(2) 0.2864(2) 0.88962(15) 0.0287(5) Uani 1 1 d D . . . .
H40A H 0.896008 0.323904 0.860812 0.034 Uiso 0.593(14) 1 calc R U P A 1
H40B H 0.852600 0.205575 0.857997 0.034 Uiso 0.593(14) 1 calc R U P A 1
H40C H 0.907938 0.342300 0.882820 0.034 Uiso 0.407(14) 1 calc R U P A 2
H40D H 0.853250 0.213520 0.842077 0.034 Uiso 0.407(14) 1 calc R U P A 2
C1S C 1.1746(4) -0.0234(3) 0.8799(3) 0.0800(12) Uani 1 1 d D . . . .
H1SA H 1.260982 -0.004101 0.892488 0.120 Uiso 1 1 calc R U . . .
H1SB H 1.131686 0.010156 0.841057 0.120 Uiso 1 1 calc R U . . .
H1SC H 1.153220 -0.103862 0.851242 0.120 Uiso 1 1 calc R U . . .
C2S C 1.1408(4) 0.0188(4) 0.9632(3) 0.0920(14) Uani 1 1 d D . . . .
H2SA H 1.198038 -0.001773 1.006187 0.110 Uiso 1 1 calc R U . . .
H2SB H 1.151252 0.100491 0.986168 0.110 Uiso 1 1 calc R U . . .
C3S C 1.0185(3) -0.0196(3) 0.9593(2) 0.0749(12) Uani 1 1 d D . . . .
H3SA H 1.008264 -0.101332 0.935613 0.090 Uiso 1 1 calc R U . . .
H3SB H 0.961737 0.001291 0.916343 0.090 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
Y1 N1 2.2670(17) . ?
Y1 O2 2.4408(15) . ?
Y1 C29 2.463(2) . ?
Y1 C33 2.475(2) . ?
Y1 N3 2.4845(18) . ?
Y1 N2 2.4858(17) . ?
N1 C17 1.423(3) . ?
N1 C1 1.443(3) . ?
N2 C2 1.334(3) . ?
N2 C6 1.362(3) . ?
N3 C7 1.318(3) . ?
N3 C8 1.388(3) . ?
N4 C7 1.376(3) . ?
N4 C13 1.396(3) . ?
N4 C14 1.463(3) . ?
O1 C14 1.392(3) . ?
O1 C15 1.430(3) . ?
C1 C2 1.495(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.399(3) . ?
C3 C4 1.376(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.395(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.376(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.473(3) . ?
C8 C9 1.391(3) . ?
C8 C13 1.396(3) . ?
C9 C10 1.383(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.397(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.383(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.395(3) . ?
C12 H12A 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.471(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.418(3) . ?
C17 C18 1.419(3) . ?
C18 C19 1.392(3) . ?
C18 C23 1.517(3) . ?
C19 C20 1.381(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.379(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.398(3) . ?
C21 H21A 0.9500 . ?
C22 C26 1.518(3) . ?
C23 C25 1.525(3) . ?
C23 C24 1.531(3) . ?
C23 H23A 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.528(3) . ?
C26 C27 1.540(3) . ?
C26 H26A 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
Si1 C29 1.836(2) . ?
Si1 C30 1.884(3) . ?
Si1 C31 1.885(3) . ?
Si1 C32 1.894(3) . ?
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 . ?
Si2 C33 1.825(2) . ?
Si2 C35 1.875(3) . ?
Si2 C36 1.884(3) . ?
Si2 C34 1.889(3) . ?
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 . ?
O2 C40 1.457(3) . ?
O2 C37 1.458(3) . ?
C37 C38* 1.491(6) . ?
C37 C38 1.505(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 H37C 0.9900 . ?
C37 H37D 0.9900 . ?
C38 C39 1.459(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.478(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C38* C39* 1.469(7) . ?
C38* H38C 0.9900 . ?
C38* H38D 0.9900 . ?
C39* C40 1.473(6) . ?
C39* H39C 0.9900 . ?
C39* H39D 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 H40C 0.9900 . ?
C40 H40D 0.9900 . ?
C1S C2S 1.492(5) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S C3S 1.477(4) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C3S 1.480(6) 2_757 ?
C3S H3SA 0.9900 . ?
C3S H3SB 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
N1 Y1 O2 90.35(6) . . ?
N1 Y1 C29 110.99(7) . . ?
O2 Y1 C29 83.53(6) . . ?
N1 Y1 C33 115.22(7) . . ?
O2 Y1 C33 80.67(6) . . ?
C29 Y1 C33 130.94(8) . . ?
N1 Y1 N3 132.27(6) . . ?
O2 Y1 N3 137.39(5) . . ?
C29 Y1 N3 80.69(7) . . ?
C33 Y1 N3 80.45(7) . . ?
N1 Y1 N2 67.71(6) . . ?
O2 Y1 N2 158.01(6) . . ?
C29 Y1 N2 102.58(7) . . ?
C33 Y1 N2 109.19(7) . . ?
N3 Y1 N2 64.57(6) . . ?
C17 N1 C1 110.53(16) . . ?
C17 N1 Y1 125.91(13) . . ?
C1 N1 Y1 123.53(13) . . ?
C2 N2 C6 118.71(18) . . ?
C2 N2 Y1 117.96(14) . . ?
C6 N2 Y1 122.82(13) . . ?
C7 N3 C8 105.99(18) . . ?
C7 N3 Y1 119.38(13) . . ?
C8 N3 Y1 133.91(14) . . ?
C7 N4 C13 105.81(17) . . ?
C7 N4 C14 126.99(18) . . ?
C13 N4 C14 125.11(18) . . ?
C14 O1 C15 112.8(2) . . ?
N1 C1 C2 112.69(17) . . ?
N1 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
N2 C2 C3 121.8(2) . . ?
N2 C2 C1 116.64(18) . . ?
C3 C2 C1 121.54(19) . . ?
C4 C3 C2 118.9(2) . . ?
C4 C3 H3A 120.5 . . ?
C2 C3 H3A 120.5 . . ?
C3 C4 C5 119.7(2) . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 H4A 120.1 . . ?
C6 C5 C4 118.1(2) . . ?
C6 C5 H5A 120.9 . . ?
C4 C5 H5A 120.9 . . ?
N2 C6 C5 122.7(2) . . ?
N2 C6 C7 111.65(18) . . ?
C5 C6 C7 125.6(2) . . ?
N3 C7 N4 112.72(18) . . ?
N3 C7 C6 120.22(19) . . ?
N4 C7 C6 126.95(19) . . ?
N3 C8 C9 129.6(2) . . ?
N3 C8 C13 109.20(18) . . ?
C9 C8 C13 121.2(2) . . ?
C10 C9 C8 117.0(2) . . ?
C10 C9 H9A 121.5 . . ?
C8 C9 H9A 121.5 . . ?
C9 C10 C11 121.6(2) . . ?
C9 C10 H10A 119.2 . . ?
C11 C10 H10A 119.2 . . ?
C12 C11 C10 121.8(2) . . ?
C12 C11 H11A 119.1 . . ?
C10 C11 H11A 119.1 . . ?
C11 C12 C13 116.4(2) . . ?
C11 C12 H12A 121.8 . . ?
C13 C12 H12A 121.8 . . ?
C12 C13 C8 121.9(2) . . ?
C12 C13 N4 131.9(2) . . ?
C8 C13 N4 106.24(18) . . ?
O1 C14 N4 114.45(19) . . ?
O1 C14 H14A 108.6 . . ?
N4 C14 H14A 108.6 . . ?
O1 C14 H14B 108.6 . . ?
N4 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
O1 C15 C16 109.1(3) . . ?
O1 C15 H15A 109.9 . . ?
C16 C15 H15A 109.9 . . ?
O1 C15 H15B 109.9 . . ?
C16 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 119.2(2) . . ?
C22 C17 N1 120.30(19) . . ?
C18 C17 N1 120.5(2) . . ?
C19 C18 C17 119.2(2) . . ?
C19 C18 C23 119.7(2) . . ?
C17 C18 C23 121.0(2) . . ?
C20 C19 C18 121.4(2) . . ?
C20 C19 H19A 119.3 . . ?
C18 C19 H19A 119.3 . . ?
C21 C20 C19 119.7(2) . . ?
C21 C20 H20A 120.1 . . ?
C19 C20 H20A 120.1 . . ?
C20 C21 C22 121.3(2) . . ?
C20 C21 H21A 119.4 . . ?
C22 C21 H21A 119.4 . . ?
C21 C22 C17 119.1(2) . . ?
C21 C22 C26 119.5(2) . . ?
C17 C22 C26 121.4(2) . . ?
C18 C23 C25 113.3(2) . . ?
C18 C23 C24 109.97(19) . . ?
C25 C23 C24 109.8(2) . . ?
C18 C23 H23A 107.9 . . ?
C25 C23 H23A 107.9 . . ?
C24 C23 H23A 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C28 111.5(2) . . ?
C22 C26 C27 111.5(2) . . ?
C28 C26 C27 110.4(2) . . ?
C22 C26 H26A 107.8 . . ?
C28 C26 H26A 107.8 . . ?
C27 C26 H26A 107.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 Si1 C30 111.54(11) . . ?
C29 Si1 C31 110.28(12) . . ?
C30 Si1 C31 108.93(13) . . ?
C29 Si1 C32 115.47(12) . . ?
C30 Si1 C32 105.04(13) . . ?
C31 Si1 C32 105.18(14) . . ?
Si1 C29 Y1 124.03(11) . . ?
Si1 C29 H29A 106.3 . . ?
Y1 C29 H29A 106.3 . . ?
Si1 C29 H29B 106.3 . . ?
Y1 C29 H29B 106.3 . . ?
H29A C29 H29B 106.4 . . ?
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 . . ?
C33 Si2 C35 113.74(12) . . ?
C33 Si2 C36 114.28(12) . . ?
C35 Si2 C36 104.80(14) . . ?
C33 Si2 C34 112.17(12) . . ?
C35 Si2 C34 105.68(14) . . ?
C36 Si2 C34 105.35(14) . . ?
Si2 C33 Y1 125.07(11) . . ?
Si2 C33 H33A 106.1 . . ?
Y1 C33 H33A 106.1 . . ?
Si2 C33 H33B 106.1 . . ?
Y1 C33 H33B 106.1 . . ?
H33A C33 H33B 106.3 . . ?
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 . . ?
C40 O2 C37 107.72(17) . . ?
C40 O2 Y1 128.14(12) . . ?
C37 O2 Y1 115.95(13) . . ?
O2 C37 C38* 106.1(4) . . ?
O2 C37 C38 104.7(3) . . ?
O2 C37 H37A 110.8 . . ?
C38 C37 H37A 110.8 . . ?
O2 C37 H37B 110.8 . . ?
C38 C37 H37B 110.8 . . ?
H37A C37 H37B 108.9 . . ?
O2 C37 H37C 110.5 . . ?
C38* C37 H37C 110.5 . . ?
O2 C37 H37D 110.5 . . ?
C38* C37 H37D 110.5 . . ?
H37C C37 H37D 108.7 . . ?
C39 C38 C37 104.5(5) . . ?
C39 C38 H38A 110.9 . . ?
C37 C38 H38A 110.9 . . ?
C39 C38 H38B 110.9 . . ?
C37 C38 H38B 110.9 . . ?
H38A C38 H38B 108.9 . . ?
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 . . ?
C39* C38* C37 106.2(6) . . ?
C39* C38* H38C 110.5 . . ?
C37 C38* H38C 110.5 . . ?
C39* C38* H38D 110.5 . . ?
C37 C38* H38D 110.5 . . ?
H38C C38* H38D 108.7 . . ?
C38* C39* C40 107.9(6) . . ?
C38* C39* H39C 110.1 . . ?
C40 C39* H39C 110.1 . . ?
C38* C39* H39D 110.1 . . ?
C40 C39* H39D 110.1 . . ?
H39C C39* H39D 108.4 . . ?
O2 C40 C39* 104.1(4) . . ?
O2 C40 C39 107.1(3) . . ?
O2 C40 H40A 110.3 . . ?
C39 C40 H40A 110.3 . . ?
O2 C40 H40B 110.3 . . ?
C39 C40 H40B 110.3 . . ?
H40A C40 H40B 108.6 . . ?
O2 C40 H40C 110.9 . . ?
C39* C40 H40C 110.9 . . ?
O2 C40 H40D 110.9 . . ?
C39* C40 H40D 110.9 . . ?
H40C C40 H40D 109.0 . . ?
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 117.2(4) . . ?
C3S C2S H2SA 108.0 . . ?
C1S C2S H2SA 108.0 . . ?
C3S C2S H2SB 108.0 . . ?
C1S C2S H2SB 108.0 . . ?
H2SA C2S H2SB 107.2 . . ?
C2S C3S C3S 119.0(4) . 2_757 ?
C2S C3S H3SA 107.6 . . ?
C3S C3S H3SA 107.6 2_757 . ?
C2S C3S H3SB 107.6 . . ?
C3S C3S H3SB 107.6 2_757 . ?
H3SA C3S H3SB 107.0 . . ?

_refine_diff_density_max         0.970
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.076

