# 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_yamsime3
_database_code_depnum_ccdc_archive 'CCDC 2154630'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2022-02-25 deposited with the CCDC.	2022-04-25 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         'C33 H57 N2 O Si2 Y'
_chemical_formula_sum            'C33 H57 N2 O Si2 Y'
_chemical_formula_weight         642.89

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                   11.1445(5)
_cell_length_b                   11.4646(5)
_cell_length_c                   15.5390(7)
_cell_angle_alpha                94.646(2)
_cell_angle_beta                 99.027(2)
_cell_angle_gamma                111.260(2)
_cell_volume                     1806.72(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9887
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      27.88

_exptl_crystal_description       plate
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_F_000             688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.705
_shelx_estimated_absorpt_T_min   0.579
_shelx_estimated_absorpt_T_max   0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_T_max  0.746
_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            19408
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.001
_diffrn_reflns_theta_max         27.091
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7928
_reflns_number_gt                6387
_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 8.38a'
_computing_data_reduction        'Saint 8.38a'
_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)+(0.0484P)²+0.2643P] 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         7928
_refine_ls_number_parameters     627
_refine_ls_number_restraints     1084
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.0940
_refine_ls_wR_factor_gt          0.0879
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.039
_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 0.66547(2) 0.32239(2) 0.28095(2) 0.02374(8) Uani 1 1 d D . . . .
N1 N 0.8377(7) 0.2671(7) 0.2575(6) 0.025(2) Uani 0.491(3) 1 d D U P A 1
N2 N 0.7911(7) 0.4072(7) 0.1834(5) 0.0228(18) Uani 0.491(3) 1 d D U P A 1
C1 C 0.8681(7) 0.3414(7) 0.1966(5) 0.0188(18) Uani 0.491(3) 1 d D U P A 1
C2 C 0.9766(5) 0.3513(5) 0.1429(3) 0.0197(13) Uani 0.491(3) 1 d D U P A 1
C3 C 0.9122(7) 0.3171(7) 0.0448(3) 0.0222(16) Uani 0.491(3) 1 d D U P A 1
H3A H 0.871698 0.377133 0.028303 0.033 Uiso 0.491(3) 1 calc R U P A 1
H3B H 0.844704 0.231228 0.033674 0.033 Uiso 0.491(3) 1 calc R U P A 1
H3C H 0.979095 0.321208 0.009789 0.033 Uiso 0.491(3) 1 calc R U P A 1
C4 C 1.0813(7) 0.4853(6) 0.1596(5) 0.0228(16) Uani 0.491(3) 1 d D U P A 1
H4A H 1.041931 0.543869 0.137945 0.034 Uiso 0.491(3) 1 calc R U P A 1
H4B H 1.152075 0.487490 0.128676 0.034 Uiso 0.491(3) 1 calc R U P A 1
H4C H 1.117228 0.510698 0.223017 0.034 Uiso 0.491(3) 1 calc R U P A 1
C5 C 1.0463(6) 0.2597(6) 0.1640(6) 0.0266(16) Uani 0.491(3) 1 d D U P A 1
H5A H 1.088809 0.279205 0.226503 0.040 Uiso 0.491(3) 1 calc R U P A 1
H5B H 1.112767 0.269413 0.127749 0.040 Uiso 0.491(3) 1 calc R U P A 1
H5C H 0.981620 0.172442 0.151284 0.040 Uiso 0.491(3) 1 calc R U P A 1
C6 C 0.8938(6) 0.1910(4) 0.3017(4) 0.0214(17) Uani 0.491(3) 1 d DG U P A 1
C7 C 0.9959(8) 0.2455(4) 0.3746(5) 0.025(2) Uani 0.491(3) 1 d DG U P A 1
C8 C 1.0466(8) 0.1697(6) 0.4214(5) 0.033(2) Uani 0.491(3) 1 d DG U P A 1
H8A H 1.116314 0.206997 0.471206 0.039 Uiso 0.491(3) 1 calc R U P A 1
C9 C 0.9952(5) 0.0395(6) 0.3954(4) 0.0364(18) Uani 0.491(3) 1 d DG U P A 1
H9A H 1.029779 -0.012345 0.427343 0.044 Uiso 0.491(3) 1 calc R U P A 1
C10 C 0.8931(4) -0.0151(4) 0.3225(3) 0.0269(13) Uani 0.491(3) 1 d DG U P A 1
H10A H 0.857951 -0.104104 0.304681 0.032 Uiso 0.491(3) 1 calc R U P A 1
C11 C 0.8424(4) 0.0607(4) 0.2757(3) 0.0216(13) Uani 0.491(3) 1 d DG U P A 1
C12 C 1.048(2) 0.3857(9) 0.4056(14) 0.034(4) Uani 0.491(3) 1 d D U P A 1
H12A H 1.099398 0.404420 0.465897 0.051 Uiso 0.491(3) 1 calc R U P A 1
H12B H 0.974749 0.413687 0.404401 0.051 Uiso 0.491(3) 1 calc R U P A 1
H12C H 1.104695 0.430458 0.366656 0.051 Uiso 0.491(3) 1 calc R U P A 1
C13 C 0.7307(5) -0.0008(5) 0.1973(3) 0.0297(13) Uani 0.491(3) 1 d D U P A 1
H13A H 0.699951 -0.093023 0.193610 0.045 Uiso 0.491(3) 1 calc R U P A 1
H13B H 0.761330 0.024395 0.143321 0.045 Uiso 0.491(3) 1 calc R U P A 1
H13C H 0.658434 0.026376 0.204052 0.045 Uiso 0.491(3) 1 calc R U P A 1
C14 C 0.7850(5) 0.5027(4) 0.1322(3) 0.0186(14) Uani 0.491(3) 1 d DG U P A 1
C15 C 0.6932(5) 0.4699(3) 0.0536(3) 0.0140(12) Uani 0.491(3) 1 d DG U P A 1
C16 C 0.6798(4) 0.5635(4) 0.0060(3) 0.0188(13) Uani 0.491(3) 1 d DG U P A 1
H16A H 0.617106 0.541076 -0.047688 0.023 Uiso 0.491(3) 1 calc R U P A 1
C17 C 0.7581(5) 0.6899(4) 0.0370(3) 0.0162(13) Uani 0.491(3) 1 d DG U P A 1
H17A H 0.748916 0.753923 0.004450 0.019 Uiso 0.491(3) 1 calc R U P A 1
C18 C 0.8498(5) 0.7227(3) 0.1155(3) 0.0154(12) Uani 0.491(3) 1 d DG U P A 1
H18A H 0.903338 0.809146 0.136711 0.018 Uiso 0.491(3) 1 calc R U P A 1
C19 C 0.8633(5) 0.6291(4) 0.1631(3) 0.0200(13) Uani 0.491(3) 1 d DG U P A 1
C20 C 0.6006(6) 0.3350(5) 0.0219(4) 0.0220(13) Uani 0.491(3) 1 d D U P A 1
H20A H 0.651005 0.282703 0.011132 0.033 Uiso 0.491(3) 1 calc R U P A 1
H20B H 0.541008 0.330750 -0.032852 0.033 Uiso 0.491(3) 1 calc R U P A 1
H20C H 0.549312 0.303481 0.066851 0.033 Uiso 0.491(3) 1 calc R U P A 1
C21 C 0.9529(14) 0.6732(9) 0.2539(6) 0.0217(18) Uani 0.491(3) 1 d D U P A 1
H21A H 1.033531 0.743935 0.250648 0.033 Uiso 0.491(3) 1 calc R U P A 1
H21B H 0.975035 0.603200 0.273719 0.033 Uiso 0.491(3) 1 calc R U P A 1
H21C H 0.907686 0.700866 0.295644 0.033 Uiso 0.491(3) 1 calc R U P A 1
C22 C 0.4334(5) 0.1975(5) 0.2160(3) 0.0241(11) Uani 0.491(3) 1 d D U P A 1
H22A H 0.389548 0.195352 0.266883 0.029 Uiso 0.491(3) 1 calc R U P A 1
H22B H 0.407365 0.254905 0.179775 0.029 Uiso 0.491(3) 1 calc R U P A 1
Si1 Si 0.33794(17) 0.03699(17) 0.14897(16) 0.0210(4) Uani 0.491(3) 1 d D U P A
1
C23 C 0.1611(7) 0.0078(13) 0.1066(6) 0.031(2) Uani 0.491(3) 1 d D U P A 1
H23A H 0.118692 0.015051 0.156298 0.046 Uiso 0.491(3) 1 calc R U P A 1
H23B H 0.116630 -0.077367 0.072689 0.046 Uiso 0.491(3) 1 calc R U P A 1
H23C H 0.155489 0.070532 0.068499 0.046 Uiso 0.491(3) 1 calc R U P A 1
C24 C 0.3393(6) -0.0904(5) 0.2173(3) 0.0364(14) Uani 0.491(3) 1 d D U P A 1
H24A H 0.306205 -0.077814 0.270692 0.055 Uiso 0.491(3) 1 calc R U P A 1
H24B H 0.429302 -0.086686 0.233735 0.055 Uiso 0.491(3) 1 calc R U P A 1
H24C H 0.282977 -0.173362 0.183119 0.055 Uiso 0.491(3) 1 calc R U P A 1
C25 C 0.4097(4) 0.0131(4) 0.0508(3) 0.0269(11) Uani 0.491(3) 1 d D U P A 1
H25A H 0.396969 0.069164 0.009034 0.040 Uiso 0.491(3) 1 calc R U P A 1
H25B H 0.365879 -0.075146 0.022247 0.040 Uiso 0.491(3) 1 calc R U P A 1
H25C H 0.503938 0.032808 0.069952 0.040 Uiso 0.491(3) 1 calc R U P A 1
N1* N 0.8565(7) 0.2866(7) 0.2553(5) 0.0262(19) Uani 0.509(3) 1 d D U P A 2
N2* N 0.8110(6) 0.4304(7) 0.1901(5) 0.0215(17) Uani 0.509(3) 1 d D U P A 2
C1* C 0.8967(7) 0.3716(7) 0.2009(5) 0.0196(17) Uani 0.509(3) 1 d D U P A 2
C2* C 1.0107(5) 0.3909(6) 0.1509(3) 0.0191(13) Uani 0.509(3) 1 d D U P A 2
C3* C 0.9537(7) 0.3584(7) 0.0516(4) 0.0289(18) Uani 0.509(3) 1 d D U P A 2
H3D H 1.023669 0.361529 0.019570 0.043 Uiso 0.509(3) 1 calc R U P A 2
H3E H 0.916239 0.419825 0.033123 0.043 Uiso 0.509(3) 1 calc R U P A 2
H3F H 0.884850 0.273194 0.038534 0.043 Uiso 0.509(3) 1 calc R U P A 2
C4* C 1.1102(7) 0.5277(6) 0.1708(5) 0.0255(14) Uani 0.509(3) 1 d D U P A 2
H4D H 1.182865 0.535754 0.140371 0.038 Uiso 0.509(3) 1 calc R U P A 2
H4E H 1.144458 0.550902 0.234480 0.038 Uiso 0.509(3) 1 calc R U P A 2
H4F H 1.067173 0.584117 0.150350 0.038 Uiso 0.509(3) 1 calc R U P A 2
C5* C 1.0888(6) 0.3059(6) 0.1722(5) 0.0267(16) Uani 0.509(3) 1 d D U P A 2
H5D H 1.156399 0.320841 0.136320 0.040 Uiso 0.509(3) 1 calc R U P A 2
H5E H 1.028795 0.216808 0.158841 0.040 Uiso 0.509(3) 1 calc R U P A 2
H5F H 1.130662 0.326211 0.234758 0.040 Uiso 0.509(3) 1 calc R U P A 2
C6* C 0.9225(6) 0.2118(4) 0.2929(4) 0.0168(14) Uani 0.509(3) 1 d DG U P A 2
C7* C 1.0136(8) 0.2623(4) 0.3716(5) 0.0215(18) Uani 0.509(3) 1 d DG U P A 2
C8* C 1.0658(8) 0.1858(6) 0.4163(4) 0.0320(19) Uani 0.509(3) 1 d DG U P A 2
H8B H 1.128029 0.220226 0.470116 0.038 Uiso 0.509(3) 1 calc R U P A 2
C9* C 1.0269(6) 0.0588(5) 0.3822(3) 0.0378(19) Uani 0.509(3) 1 d DG U P A 2
H9B H 1.062530 0.006498 0.412793 0.045 Uiso 0.509(3) 1 calc R U P A 2
C10* C 0.9358(5) 0.0083(4) 0.3035(3) 0.0354(15) Uani 0.509(3) 1 d DG U P A 2
H10B H 0.909163 -0.078422 0.280237 0.043 Uiso 0.509(3) 1 calc R U P A 2
C11* C 0.8836(4) 0.0849(4) 0.2588(2) 0.0239(13) Uani 0.509(3) 1 d DG U P A 2
C12* C 1.054(3) 0.3989(9) 0.4098(14) 0.030(4) Uani 0.509(3) 1 d D U P A 2
H12D H 1.114482 0.417187 0.466688 0.045 Uiso 0.509(3) 1 calc R U P A 2
H12E H 0.975860 0.415329 0.418325 0.045 Uiso 0.509(3) 1 calc R U P A 2
H12F H 1.097698 0.453220 0.369368 0.045 Uiso 0.509(3) 1 calc R U P A 2
C13* C 0.7837(6) 0.0280(6) 0.1737(3) 0.0374(14) Uani 0.509(3) 1 d D U P A 2
H13D H 0.752990 -0.064532 0.166939 0.056 Uiso 0.509(3) 1 calc R U P A 2
H13E H 0.824355 0.058062 0.123995 0.056 Uiso 0.509(3) 1 calc R U P A 2
H13F H 0.708979 0.053518 0.174968 0.056 Uiso 0.509(3) 1 calc R U P A 2
C14* C 0.8172(5) 0.5317(4) 0.1398(3) 0.0156(12) Uani 0.509(3) 1 d DG U P A 2
C15* C 0.7349(5) 0.5062(4) 0.0577(3) 0.0222(13) Uani 0.509(3) 1 d DG U P A 2
C16* C 0.7239(5) 0.6053(4) 0.0155(3) 0.0240(14) Uani 0.509(3) 1 d DG U P A 2
H16B H 0.667620 0.587939 -0.040640 0.029 Uiso 0.509(3) 1 calc R U P A 2
C17* C 0.7952(6) 0.7298(4) 0.0553(4) 0.0286(16) Uani 0.509(3) 1 d DG U P A 2
H17B H 0.787737 0.797523 0.026433 0.034 Uiso 0.509(3) 1 calc R U P A 2
C18* C 0.8776(6) 0.7552(4) 0.1374(4) 0.0256(14) Uani 0.509(3) 1 d DG U P A 2
H18B H 0.926331 0.840328 0.164609 0.031 Uiso 0.509(3) 1 calc R U P A 2
C19* C 0.8885(6) 0.6562(5) 0.1796(3) 0.0166(12) Uani 0.509(3) 1 d DG U P A 2
C20* C 0.6517(6) 0.3736(5) 0.0127(4) 0.0311(15) Uani 0.509(3) 1 d D U P A 2
H20D H 0.666860 0.312994 0.049700 0.047 Uiso 0.509(3) 1 calc R U P A 2
H20E H 0.675350 0.359631 -0.044289 0.047 Uiso 0.509(3) 1 calc R U P A 2
H20F H 0.558724 0.361650 0.003427 0.047 Uiso 0.509(3) 1 calc R U P A 2
C21* C 0.9774(15) 0.6914(9) 0.2704(6) 0.0271(19) Uani 0.509(3) 1 d D U P A 2
H21D H 0.951416 0.746825 0.308319 0.041 Uiso 0.509(3) 1 calc R U P A 2
H21E H 1.068745 0.735691 0.265051 0.041 Uiso 0.509(3) 1 calc R U P A 2
H21F H 0.969135 0.614419 0.296330 0.041 Uiso 0.509(3) 1 calc R U P A 2
C22* C 0.4744(5) 0.1978(5) 0.1790(3) 0.0284(11) Uani 0.509(3) 1 d D U P A 2
H22C H 0.428830 0.255459 0.163992 0.034 Uiso 0.509(3) 1 calc R U P A 2
H22D H 0.504832 0.177544 0.125267 0.034 Uiso 0.509(3) 1 calc R U P A 2
Si1* Si 0.34653(17) 0.05186(16) 0.19102(17) 0.0234(4) Uani 0.509(3) 1 d . U P A
2
C23* C 0.2943(5) 0.0672(5) 0.2992(3) 0.0371(13) Uani 0.509(3) 1 d D U P A 2
H23D H 0.370371 0.089284 0.347551 0.056 Uiso 0.509(3) 1 calc R U P A 2
H23E H 0.226674 -0.013363 0.305057 0.056 Uiso 0.509(3) 1 calc R U P A 2
H23F H 0.258734 0.133780 0.301452 0.056 Uiso 0.509(3) 1 calc R U P A 2
C24* C 0.4022(6) -0.0847(6) 0.1870(4) 0.0438(15) Uani 0.509(3) 1 d D U P A 2
H24D H 0.472628 -0.070120 0.238001 0.066 Uiso 0.509(3) 1 calc R U P A 2
H24E H 0.435019 -0.091965 0.132638 0.066 Uiso 0.509(3) 1 calc R U P A 2
H24F H 0.328091 -0.163147 0.188139 0.066 Uiso 0.509(3) 1 calc R U P A 2
C25* C 0.1934(9) -0.0006(13) 0.1022(6) 0.033(2) Uani 0.509(3) 1 d D U P A 2
H25D H 0.217334 -0.002728 0.044206 0.050 Uiso 0.509(3) 1 calc R U P A 2
H25E H 0.149456 0.058918 0.107912 0.050 Uiso 0.509(3) 1 calc R U P A 2
H25F H 0.133908 -0.085376 0.108361 0.050 Uiso 0.509(3) 1 calc R U P A 2
C26 C 0.6775(2) 0.5101(2) 0.36901(14) 0.0225(5) Uani 1 1 d . . . . .
H26A H 0.672835 0.490645 0.429609 0.027 Uiso 1 1 calc R U . . .
H26B H 0.765783 0.575719 0.371921 0.027 Uiso 1 1 calc R U . . .
Si2 Si 0.55777(6) 0.58202(6) 0.33828(4) 0.02455(15) Uani 1 1 d . . . . .
C27 C 0.5368(3) 0.5987(3) 0.21879(16) 0.0377(6) Uani 1 1 d . . . . .
H27A H 0.505697 0.515022 0.183166 0.057 Uiso 1 1 calc R U . . .
H27B H 0.621248 0.652436 0.206200 0.057 Uiso 1 1 calc R U . . .
H27C H 0.472388 0.637550 0.204350 0.057 Uiso 1 1 calc R U . . .
C28 C 0.6014(3) 0.7439(3) 0.40013(19) 0.0524(8) Uani 1 1 d . . . . .
H28A H 0.685895 0.801025 0.389613 0.079 Uiso 1 1 calc R U . . .
H28B H 0.608140 0.739305 0.463311 0.079 Uiso 1 1 calc R U . . .
H28C H 0.533107 0.775876 0.379794 0.079 Uiso 1 1 calc R U . . .
C29 C 0.3947(3) 0.4799(3) 0.3593(2) 0.0611(10) Uani 1 1 d . . . . .
H29A H 0.365426 0.395730 0.324623 0.092 Uiso 1 1 calc R U . . .
H29B H 0.330495 0.518087 0.342177 0.092 Uiso 1 1 calc R U . . .
H29C H 0.402558 0.472318 0.422105 0.092 Uiso 1 1 calc R U . . .
O1 O 0.6842(15) 0.2269(16) 0.4082(8) 0.019(2) Uani 0.491(3) 1 d D U P A 1
C30 C 0.7402(6) 0.2856(7) 0.4998(5) 0.0243(15) Uani 0.491(3) 1 d . U P A 1
H30A H 0.706482 0.351227 0.516576 0.029 Uiso 0.491(3) 1 calc R U P A 1
H30B H 0.837369 0.324274 0.510135 0.029 Uiso 0.491(3) 1 calc R U P A 1
C31 C 0.6960(12) 0.1790(15) 0.5490(10) 0.049(3) Uani 0.491(3) 1 d . U P A 1
H31A H 0.605494 0.161295 0.558106 0.059 Uiso 0.491(3) 1 calc R U P A 1
H31B H 0.755563 0.195063 0.606824 0.059 Uiso 0.491(3) 1 calc R U P A 1
C32 C 0.7022(11) 0.0641(10) 0.4842(8) 0.039(3) Uani 0.491(3) 1 d . U P A 1
H32A H 0.791359 0.079522 0.473093 0.047 Uiso 0.491(3) 1 calc R U P A 1
H32B H 0.664297 -0.019403 0.503634 0.047 Uiso 0.491(3) 1 calc R U P A 1
C33 C 0.6161(6) 0.0828(7) 0.4112(5) 0.0244(15) Uani 0.491(3) 1 d . U P A 1
H33A H 0.526163 0.061364 0.422639 0.029 Uiso 0.491(3) 1 calc R U P A 1
H33B H 0.611764 0.031551 0.355524 0.029 Uiso 0.491(3) 1 calc R U P A 1
O1* O 0.6564(14) 0.2144(16) 0.4038(8) 0.019(2) Uani 0.509(3) 1 d D U P A 2
C30* C 0.6827(9) 0.2755(7) 0.4894(5) 0.0418(19) Uani 0.509(3) 1 d . U P A 2
H30C H 0.601971 0.280106 0.505775 0.050 Uiso 0.509(3) 1 calc R U P A 2
H30D H 0.749737 0.362431 0.496312 0.050 Uiso 0.509(3) 1 calc R U P A 2
C31* C 0.7402(11) 0.1842(14) 0.5528(9) 0.039(2) Uani 0.509(3) 1 d . U P A 2
H31C H 0.830879 0.233273 0.585845 0.047 Uiso 0.509(3) 1 calc R U P A 2
H31D H 0.683016 0.150729 0.595143 0.047 Uiso 0.509(3) 1 calc R U P A 2
C32* C 0.7370(9) 0.0946(9) 0.4970(7) 0.0306(19) Uani 0.509(3) 1 d . U P A 2
H32C H 0.690909 0.012832 0.516457 0.037 Uiso 0.509(3) 1 calc R U P A 2
H32D H 0.828294 0.102215 0.496480 0.037 Uiso 0.509(3) 1 calc R U P A 2
C33* C 0.6694(7) 0.0926(7) 0.4034(5) 0.0284(15) Uani 0.509(3) 1 d . U P A 2
H33C H 0.723201 0.082173 0.360554 0.034 Uiso 0.509(3) 1 calc R U P A 2
H33D H 0.582080 0.022428 0.387605 0.034 Uiso 0.509(3) 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 N2 2.262(5) . ?
Y1 N1 2.298(5) . ?
Y1 C22* 2.335(4) . ?
Y1 O1 2.354(5) . ?
Y1 O1* 2.354(5) . ?
Y1 N2* 2.388(4) . ?
Y1 N1* 2.395(4) . ?
Y1 C26 2.404(2) . ?
Y1 C22 2.454(4) . ?
Y1 C1 2.736(5) . ?
Y1 C1* 2.927(5) . ?
N1 C1 1.326(5) . ?
N1 C6 1.408(3) . ?
N2 C1 1.336(4) . ?
N2 C14 1.420(3) . ?
C1 C2 1.550(5) . ?
C2 C4 1.527(6) . ?
C2 C3 1.532(5) . ?
C2 C5 1.543(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.3900 . ?
C6 C11 1.3900 . ?
C7 C8 1.3900 . ?
C7 C12 1.504(5) . ?
C8 C9 1.3900 . ?
C8 H8A 0.9500 . ?
C9 C10 1.3900 . ?
C9 H9A 0.9500 . ?
C10 C11 1.3900 . ?
C10 H10A 0.9500 . ?
C11 C13 1.510(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.3900 . ?
C14 C19 1.3900 . ?
C15 C16 1.3900 . ?
C15 C20 1.503(4) . ?
C16 C17 1.3900 . ?
C16 H16A 0.9500 . ?
C17 C18 1.3900 . ?
C17 H17A 0.9500 . ?
C18 C19 1.3900 . ?
C18 H18A 0.9500 . ?
C19 C21 1.522(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 Si1 1.878(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
Si1 C23 1.873(5) . ?
Si1 C25 1.875(4) . ?
Si1 C24 1.877(4) . ?
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 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
N1* C1* 1.341(5) . ?
N1* C6* 1.421(3) . ?
N2* C1* 1.352(4) . ?
N2* C14* 1.439(3) . ?
C1* C2* 1.550(5) . ?
C2* C4* 1.529(6) . ?
C2* C3* 1.534(5) . ?
C2* C5* 1.547(4) . ?
C3* H3D 0.9800 . ?
C3* H3E 0.9800 . ?
C3* H3F 0.9800 . ?
C4* H4D 0.9800 . ?
C4* H4E 0.9800 . ?
C4* H4F 0.9800 . ?
C5* H5D 0.9800 . ?
C5* H5E 0.9800 . ?
C5* H5F 0.9800 . ?
C6* C7* 1.3900 . ?
C6* C11* 1.3900 . ?
C7* C8* 1.3900 . ?
C7* C12* 1.505(5) . ?
C8* C9* 1.3900 . ?
C8* H8B 0.9500 . ?
C9* C10* 1.3900 . ?
C9* H9B 0.9500 . ?
C10* C11* 1.3900 . ?
C10* H10B 0.9500 . ?
C11* C13* 1.512(4) . ?
C12* H12D 0.9800 . ?
C12* H12E 0.9800 . ?
C12* H12F 0.9800 . ?
C13* H13D 0.9800 . ?
C13* H13E 0.9800 . ?
C13* H13F 0.9800 . ?
C14* C15* 1.3900 . ?
C14* C19* 1.3900 . ?
C15* C16* 1.3900 . ?
C15* C20* 1.504(5) . ?
C16* C17* 1.3900 . ?
C16* H16B 0.9500 . ?
C17* C18* 1.3900 . ?
C17* H17B 0.9500 . ?
C18* C19* 1.3900 . ?
C18* H18B 0.9500 . ?
C19* C21* 1.521(5) . ?
C20* H20D 0.9800 . ?
C20* H20E 0.9800 . ?
C20* H20F 0.9800 . ?
C21* H21D 0.9800 . ?
C21* H21E 0.9800 . ?
C21* H21F 0.9800 . ?
C22* Si1* 1.809(5) . ?
C22* H22C 0.9900 . ?
C22* H22D 0.9900 . ?
Si1* C23* 1.878(5) . ?
Si1* C24* 1.882(5) . ?
Si1* C25* 1.887(8) . ?
C23* H23D 0.9800 . ?
C23* H23E 0.9800 . ?
C23* H23F 0.9800 . ?
C24* H24D 0.9800 . ?
C24* H24E 0.9800 . ?
C24* H24F 0.9800 . ?
C25* H25D 0.9800 . ?
C25* H25E 0.9800 . ?
C25* H25F 0.9800 . ?
C26 Si2 1.830(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
Si2 C29 1.867(3) . ?
Si2 C27 1.869(2) . ?
Si2 C28 1.874(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
O1 C30 1.459(16) . ?
O1 C33 1.556(17) . ?
C30 C31 1.467(18) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.62(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.449(13) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
O1* C30* 1.388(18) . ?
O1* C33* 1.45(2) . ?
C30* C31* 1.713(16) . ?
C30* H30C 0.9900 . ?
C30* H30D 0.9900 . ?
C31* C32* 1.276(18) . ?
C31* H31C 0.9900 . ?
C31* H31D 0.9900 . ?
C32* C33* 1.524(12) . ?
C32* H32C 0.9900 . ?
C32* H32D 0.9900 . ?
C33* H33C 0.9900 . ?
C33* H33D 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
N2 Y1 N1 57.99(15) . . ?
N2 Y1 O1 138.1(4) . . ?
N1 Y1 O1 82.9(5) . . ?
C22* Y1 O1* 104.5(4) . . ?
C22* Y1 N2* 103.1(2) . . ?
O1* Y1 N2* 142.5(4) . . ?
C22* Y1 N1* 113.5(3) . . ?
O1* Y1 N1* 91.5(5) . . ?
N2* Y1 N1* 54.01(14) . . ?
N2 Y1 C26 101.1(2) . . ?
N1 Y1 C26 127.2(3) . . ?
C22* Y1 C26 120.75(15) . . ?
O1 Y1 C26 90.4(5) . . ?
O1* Y1 C26 91.4(5) . . ?
N2* Y1 C26 95.87(19) . . ?
N1* Y1 C26 122.8(2) . . ?
N2 Y1 C22 114.9(3) . . ?
N1 Y1 C22 124.9(3) . . ?
O1 Y1 C22 99.1(4) . . ?
C26 Y1 C22 107.86(13) . . ?
N2 Y1 C1 29.09(11) . . ?
N1 Y1 C1 28.92(11) . . ?
O1 Y1 C1 110.8(5) . . ?
C26 Y1 C1 117.61(19) . . ?
C22 Y1 C1 124.1(2) . . ?
C22* Y1 C1* 110.5(2) . . ?
O1* Y1 C1* 117.3(5) . . ?
N2* Y1 C1* 27.13(10) . . ?
N1* Y1 C1* 26.88(11) . . ?
C26 Y1 C1* 111.28(17) . . ?
C1 N1 C6 135.2(5) . . ?
C1 N1 Y1 94.2(3) . . ?
C6 N1 Y1 130.3(4) . . ?
C1 N2 C14 135.9(5) . . ?
C1 N2 Y1 95.5(3) . . ?
C14 N2 Y1 128.5(4) . . ?
N1 C1 N2 112.3(4) . . ?
N1 C1 C2 125.7(4) . . ?
N2 C1 C2 122.0(4) . . ?
N1 C1 Y1 56.9(2) . . ?
N2 C1 Y1 55.4(2) . . ?
C2 C1 Y1 176.2(4) . . ?
C4 C2 C3 109.1(4) . . ?
C4 C2 C5 107.8(4) . . ?
C3 C2 C5 107.4(4) . . ?
C4 C2 C1 111.1(4) . . ?
C3 C2 C1 108.3(4) . . ?
C5 C2 C1 113.1(4) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 120.0 . . ?
C7 C6 N1 119.8(3) . . ?
C11 C6 N1 120.1(3) . . ?
C8 C7 C6 120.0 . . ?
C8 C7 C12 119.6(3) . . ?
C6 C7 C12 120.4(3) . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C9 C8 H8A 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C10 C11 C6 120.0 . . ?
C10 C11 C13 119.0(3) . . ?
C6 C11 C13 121.0(3) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 120.0 . . ?
C15 C14 N2 119.5(3) . . ?
C19 C14 N2 120.4(3) . . ?
C14 C15 C16 120.0 . . ?
C14 C15 C20 121.1(3) . . ?
C16 C15 C20 118.7(3) . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C18 C19 C14 120.0 . . ?
C18 C19 C21 116.8(3) . . ?
C14 C19 C21 122.7(3) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C22 Y1 135.7(3) . . ?
Si1 C22 H22A 103.2 . . ?
Y1 C22 H22A 103.2 . . ?
Si1 C22 H22B 103.2 . . ?
Y1 C22 H22B 103.2 . . ?
H22A C22 H22B 105.2 . . ?
C23 Si1 C25 107.0(3) . . ?
C23 Si1 C24 106.6(4) . . ?
C25 Si1 C24 107.7(3) . . ?
C23 Si1 C22 113.4(5) . . ?
C25 Si1 C22 111.6(2) . . ?
C24 Si1 C22 110.4(3) . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C1* N1* C6* 127.8(4) . . ?
C1* N1* Y1 99.3(3) . . ?
C6* N1* Y1 132.5(4) . . ?
C1* N2* C14* 127.2(4) . . ?
C1* N2* Y1 99.2(3) . . ?
C14* N2* Y1 133.5(3) . . ?
N1* C1* N2* 107.5(4) . . ?
N1* C1* C2* 127.2(4) . . ?
N2* C1* C2* 125.1(4) . . ?
N1* C1* Y1 53.8(2) . . ?
N2* C1* Y1 53.6(2) . . ?
C2* C1* Y1 174.9(5) . . ?
C4* C2* C3* 108.7(4) . . ?
C4* C2* C5* 106.8(4) . . ?
C3* C2* C5* 106.5(4) . . ?
C4* C2* C1* 111.6(4) . . ?
C3* C2* C1* 108.8(4) . . ?
C5* C2* C1* 114.3(4) . . ?
C2* C3* H3D 109.5 . . ?
C2* C3* H3E 109.5 . . ?
H3D C3* H3E 109.5 . . ?
C2* C3* H3F 109.5 . . ?
H3D C3* H3F 109.5 . . ?
H3E C3* H3F 109.5 . . ?
C2* C4* H4D 109.5 . . ?
C2* C4* H4E 109.5 . . ?
H4D C4* H4E 109.5 . . ?
C2* C4* H4F 109.5 . . ?
H4D C4* H4F 109.5 . . ?
H4E C4* H4F 109.5 . . ?
C2* C5* H5D 109.5 . . ?
C2* C5* H5E 109.5 . . ?
H5D C5* H5E 109.5 . . ?
C2* C5* H5F 109.5 . . ?
H5D C5* H5F 109.5 . . ?
H5E C5* H5F 109.5 . . ?
C7* C6* C11* 120.0 . . ?
C7* C6* N1* 118.7(3) . . ?
C11* C6* N1* 120.6(3) . . ?
C8* C7* C6* 120.0 . . ?
C8* C7* C12* 119.7(3) . . ?
C6* C7* C12* 120.3(3) . . ?
C7* C8* C9* 120.0 . . ?
C7* C8* H8B 120.0 . . ?
C9* C8* H8B 120.0 . . ?
C10* C9* C8* 120.0 . . ?
C10* C9* H9B 120.0 . . ?
C8* C9* H9B 120.0 . . ?
C9* C10* C11* 120.0 . . ?
C9* C10* H10B 120.0 . . ?
C11* C10* H10B 120.0 . . ?
C10* C11* C6* 120.0 . . ?
C10* C11* C13* 119.2(3) . . ?
C6* C11* C13* 120.8(3) . . ?
C7* C12* H12D 109.5 . . ?
C7* C12* H12E 109.5 . . ?
H12D C12* H12E 109.5 . . ?
C7* C12* H12F 109.5 . . ?
H12D C12* H12F 109.5 . . ?
H12E C12* H12F 109.5 . . ?
C11* C13* H13D 109.5 . . ?
C11* C13* H13E 109.5 . . ?
H13D C13* H13E 109.5 . . ?
C11* C13* H13F 109.5 . . ?
H13D C13* H13F 109.5 . . ?
H13E C13* H13F 109.5 . . ?
C15* C14* C19* 120.0 . . ?
C15* C14* N2* 119.7(3) . . ?
C19* C14* N2* 119.4(3) . . ?
C14* C15* C16* 120.0 . . ?
C14* C15* C20* 122.4(3) . . ?
C16* C15* C20* 117.5(3) . . ?
C17* C16* C15* 120.0 . . ?
C17* C16* H16B 120.0 . . ?
C15* C16* H16B 120.0 . . ?
C18* C17* C16* 120.0 . . ?
C18* C17* H17B 120.0 . . ?
C16* C17* H17B 120.0 . . ?
C17* C18* C19* 120.0 . . ?
C17* C18* H18B 120.0 . . ?
C19* C18* H18B 120.0 . . ?
C18* C19* C14* 120.0 . . ?
C18* C19* C21* 116.9(3) . . ?
C14* C19* C21* 123.1(3) . . ?
C15* C20* H20D 109.5 . . ?
C15* C20* H20E 109.5 . . ?
H20D C20* H20E 109.5 . . ?
C15* C20* H20F 109.5 . . ?
H20D C20* H20F 109.5 . . ?
H20E C20* H20F 109.5 . . ?
C19* C21* H21D 109.5 . . ?
C19* C21* H21E 109.5 . . ?
H21D C21* H21E 109.5 . . ?
C19* C21* H21F 109.5 . . ?
H21D C21* H21F 109.5 . . ?
H21E C21* H21F 109.5 . . ?
Si1* C22* Y1 128.2(3) . . ?
Si1* C22* H22C 105.2 . . ?
Y1 C22* H22C 105.2 . . ?
Si1* C22* H22D 105.2 . . ?
Y1 C22* H22D 105.2 . . ?
H22C C22* H22D 106.0 . . ?
C22* Si1* C23* 110.8(3) . . ?
C22* Si1* C24* 112.0(3) . . ?
C23* Si1* C24* 107.6(3) . . ?
C22* Si1* C25* 114.2(4) . . ?
C23* Si1* C25* 106.8(3) . . ?
C24* Si1* C25* 105.1(4) . . ?
Si1* C23* H23D 109.5 . . ?
Si1* C23* H23E 109.5 . . ?
H23D C23* H23E 109.5 . . ?
Si1* C23* H23F 109.5 . . ?
H23D C23* H23F 109.5 . . ?
H23E C23* H23F 109.5 . . ?
Si1* C24* H24D 109.5 . . ?
Si1* C24* H24E 109.5 . . ?
H24D C24* H24E 109.5 . . ?
Si1* C24* H24F 109.5 . . ?
H24D C24* H24F 109.5 . . ?
H24E C24* H24F 109.5 . . ?
Si1* C25* H25D 109.5 . . ?
Si1* C25* H25E 109.5 . . ?
H25D C25* H25E 109.5 . . ?
Si1* C25* H25F 109.5 . . ?
H25D C25* H25F 109.5 . . ?
H25E C25* H25F 109.5 . . ?
Si2 C26 Y1 120.49(11) . . ?
Si2 C26 H26A 107.2 . . ?
Y1 C26 H26A 107.2 . . ?
Si2 C26 H26B 107.2 . . ?
Y1 C26 H26B 107.2 . . ?
H26A C26 H26B 106.8 . . ?
C26 Si2 C29 109.59(12) . . ?
C26 Si2 C27 111.34(11) . . ?
C29 Si2 C27 107.98(14) . . ?
C26 Si2 C28 114.43(12) . . ?
C29 Si2 C28 106.99(16) . . ?
C27 Si2 C28 106.21(12) . . ?
Si2 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 O1 C33 105.5(5) . . ?
C30 O1 Y1 129.5(10) . . ?
C33 O1 Y1 124.4(8) . . ?
O1 C30 C31 103.2(8) . . ?
O1 C30 H30A 111.1 . . ?
C31 C30 H30A 111.1 . . ?
O1 C30 H30B 111.1 . . ?
C31 C30 H30B 111.1 . . ?
H30A C30 H30B 109.1 . . ?
C30 C31 C32 102.1(11) . . ?
C30 C31 H31A 111.4 . . ?
C32 C31 H31A 111.4 . . ?
C30 C31 H31B 111.4 . . ?
C32 C31 H31B 111.4 . . ?
H31A C31 H31B 109.2 . . ?
C33 C32 C31 92.1(9) . . ?
C33 C32 H32A 113.3 . . ?
C31 C32 H32A 113.3 . . ?
C33 C32 H32B 113.3 . . ?
C31 C32 H32B 113.3 . . ?
H32A C32 H32B 110.6 . . ?
C32 C33 O1 102.1(7) . . ?
C32 C33 H33A 111.3 . . ?
O1 C33 H33A 111.3 . . ?
C32 C33 H33B 111.3 . . ?
O1 C33 H33B 111.3 . . ?
H33A C33 H33B 109.2 . . ?
C30* O1* C33* 110.7(6) . . ?
C30* O1* Y1 122.6(10) . . ?
C33* O1* Y1 123.4(11) . . ?
O1* C30* C31* 104.4(9) . . ?
O1* C30* H30C 110.9 . . ?
C31* C30* H30C 110.9 . . ?
O1* C30* H30D 110.9 . . ?
C31* C30* H30D 110.9 . . ?
H30C C30* H30D 108.9 . . ?
C32* C31* C30* 103.9(10) . . ?
C32* C31* H31C 111.0 . . ?
C30* C31* H31C 111.0 . . ?
C32* C31* H31D 111.0 . . ?
C30* C31* H31D 111.0 . . ?
H31C C31* H31D 109.0 . . ?
C31* C32* C33* 114.2(9) . . ?
C31* C32* H32C 108.7 . . ?
C33* C32* H32C 108.7 . . ?
C31* C32* H32D 108.7 . . ?
C33* C32* H32D 108.7 . . ?
H32C C32* H32D 107.6 . . ?
O1* C33* C32* 105.2(8) . . ?
O1* C33* H33C 110.7 . . ?
C32* C33* H33C 110.7 . . ?
O1* C33* H33D 110.7 . . ?
C32* C33* H33D 110.7 . . ?
H33C C33* H33D 108.8 . . ?

_refine_diff_density_max         0.624
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.062



####################################################################### 
# 
# 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_scamsime3
_database_code_depnum_ccdc_archive 'CCDC 2154631'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2022-02-25 deposited with the CCDC.	2022-04-25 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         'C33 H57 N2 O Sc Si2'
_chemical_formula_sum            'C33 H57 N2 O Sc Si2'
_chemical_formula_weight         598.94

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      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                   11.1928(5)
_cell_length_b                   11.3356(5)
_cell_length_c                   15.4964(4)
_cell_angle_alpha                94.893(3)
_cell_angle_beta                 98.012(3)
_cell_angle_gamma                111.928(4)
_cell_volume                     1785.79(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8297
_cell_measurement_theta_min      3.3080
_cell_measurement_theta_max      28.6000

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_F_000             652
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.299
_shelx_estimated_absorpt_T_min   0.863
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_process_details   'CrysAlis Pro 1.171.38.46'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku OD Xcalibur E (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28484
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.035
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7773
_reflns_number_gt                6304
_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       'CrysAlis Pro 1.171.38.46'
_computing_cell_refinement       'CrysAlis Pro 1.171.38.46'
_computing_data_reduction        'CrysAlis Pro 1.171.38.46'
_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)+(0.0558P)²+0.8233P] 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         7773
_refine_ls_number_parameters     416
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.1161
_refine_ls_wR_factor_gt          0.1065
_refine_ls_goodness_of_fit_ref   1.036
_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 0.67613(3) 0.31906(3) 0.28348(2) 0.02483(10) Uani 1 1 d D . . . .
Si1 Si 0.55339(5) 0.56398(5) 0.33251(3) 0.03047(12) Uani 1 1 d . . . . .
O1 O 0.67161(12) 0.22379(11) 0.40187(8) 0.0310(3) Uani 1 1 d . . . . .
N1 N 0.84547(15) 0.27448(14) 0.26220(9) 0.0303(3) Uani 1 1 d . . . . .
N2 N 0.79715(15) 0.41319(14) 0.19034(9) 0.0294(3) Uani 1 1 d . . . . .
C1 C 0.87875(18) 0.35187(17) 0.20153(11) 0.0298(4) Uani 1 1 d . . . . .
C2 C 0.9877(2) 0.3634(2) 0.14718(12) 0.0388(5) Uani 1 1 d . . . . .
C3 C 1.0926(2) 0.5005(2) 0.16269(15) 0.0494(5) Uani 1 1 d . . . . .
H3A H 1.161087 0.503870 0.128673 0.074 Uiso 1 1 calc R U . . .
H3B H 1.131411 0.525638 0.225531 0.074 Uiso 1 1 calc R U . . .
H3C H 1.052550 0.559774 0.143772 0.074 Uiso 1 1 calc R U . . .
C4 C 1.0585(3) 0.2735(3) 0.16649(15) 0.0536(6) Uani 1 1 d . . . . .
H4A H 0.995200 0.184045 0.152976 0.080 Uiso 1 1 calc R U . . .
H4B H 1.099792 0.292564 0.228884 0.080 Uiso 1 1 calc R U . . .
H4C H 1.125839 0.286458 0.129965 0.080 Uiso 1 1 calc R U . . .
C5 C 0.9242(3) 0.3293(3) 0.04924(13) 0.0557(6) Uani 1 1 d . . . . .
H5A H 0.852573 0.244143 0.038762 0.084 Uiso 1 1 calc R U . . .
H5B H 0.989929 0.328635 0.013739 0.084 Uiso 1 1 calc R U . . .
H5C H 0.889513 0.393473 0.032626 0.084 Uiso 1 1 calc R U . . .
C6 C 0.90510(18) 0.19658(17) 0.30065(11) 0.0296(4) Uani 1 1 d . . . . .
C7 C 1.00271(17) 0.24990(18) 0.37613(11) 0.0311(4) Uani 1 1 d . . . . .
C8 C 1.0524(2) 0.1696(2) 0.41832(13) 0.0453(5) Uani 1 1 d . . . . .
H8A H 1.120191 0.204965 0.468836 0.054 Uiso 1 1 calc R U . . .
C9 C 1.0049(3) 0.0400(2) 0.38794(16) 0.0556(6) Uani 1 1 d . . . . .
H9A H 1.040076 -0.013396 0.417198 0.067 Uiso 1 1 calc R U . . .
C10 C 0.9064(3) -0.0121(2) 0.31517(17) 0.0547(6) Uani 1 1 d . . . . .
H10A H 0.872933 -0.101977 0.295290 0.066 Uiso 1 1 calc R U . . .
C11 C 0.8549(2) 0.06426(19) 0.27009(14) 0.0419(5) Uani 1 1 d . . . . .
C12 C 1.0526(2) 0.3904(2) 0.41022(14) 0.0434(5) Uani 1 1 d . . . . .
H12A H 1.109136 0.408568 0.468097 0.065 Uiso 1 1 calc R U . . .
H12B H 0.978388 0.414779 0.415714 0.065 Uiso 1 1 calc R U . . .
H12C H 1.102869 0.439840 0.369190 0.065 Uiso 1 1 calc R U . . .
C13 C 0.7492(3) 0.0061(2) 0.18961(17) 0.0626(7) Uani 1 1 d . . . . .
H13A H 0.712044 -0.087748 0.186167 0.094 Uiso 1 1 calc R U . . .
H13B H 0.786486 0.029255 0.136893 0.094 Uiso 1 1 calc R U . . .
H13C H 0.680103 0.038696 0.193249 0.094 Uiso 1 1 calc R U . . .
C14 C 0.8037(2) 0.51581(19) 0.14183(12) 0.0348(4) Uani 1 1 d . . . . .
C15 C 0.8825(2) 0.6424(2) 0.17911(13) 0.0390(5) Uani 1 1 d . . . . .
C16 C 0.8766(3) 0.7418(2) 0.13317(17) 0.0544(6) Uani 1 1 d . . . . .
H16A H 0.932030 0.828313 0.156810 0.065 Uiso 1 1 calc R U . . .
C17 C 0.7913(3) 0.7158(3) 0.05407(17) 0.0680(9) Uani 1 1 d . . . . .
H17A H 0.787728 0.784265 0.023872 0.082 Uiso 1 1 calc R U . . .
C18 C 0.7121(3) 0.5916(3) 0.01922(15) 0.0660(9) Uani 1 1 d . . . . .
H18A H 0.653862 0.574785 -0.035347 0.079 Uiso 1 1 calc R U . . .
C19 C 0.7146(2) 0.4892(2) 0.06157(13) 0.0481(6) Uani 1 1 d . . . . .
C20 C 0.9719(2) 0.6776(2) 0.26746(15) 0.0441(5) Uani 1 1 d . . . . .
H20A H 0.971579 0.599171 0.289730 0.066 Uiso 1 1 calc R U . . .
H20B H 0.941333 0.725217 0.308872 0.066 Uiso 1 1 calc R U . . .
H20C H 1.061191 0.731470 0.261326 0.066 Uiso 1 1 calc R U . . .
C21 C 0.6224(3) 0.3563(3) 0.02247(15) 0.0678(8) Uani 1 1 d . . . . .
H21A H 0.589620 0.354526 -0.039870 0.102 Uiso 1 1 calc R U . . .
H21B H 0.548669 0.329117 0.053860 0.102 Uiso 1 1 calc R U . . .
H21C H 0.668128 0.297766 0.027629 0.102 Uiso 1 1 calc R U . . .
C22 C 0.67650(18) 0.49558(17) 0.36025(12) 0.0314(4) Uani 1 1 d . . . . .
H22A H 0.674729 0.478633 0.421782 0.038 Uiso 1 1 calc R U . . .
H22B H 0.762805 0.564942 0.360903 0.038 Uiso 1 1 calc R U . . .
C23 C 0.5981(3) 0.7280(2) 0.39577(16) 0.0528(6) Uani 1 1 d . . . . .
H23A H 0.681217 0.787220 0.383245 0.079 Uiso 1 1 calc R U . . .
H23B H 0.607275 0.722975 0.459027 0.079 Uiso 1 1 calc R U . . .
H23C H 0.529089 0.759311 0.378060 0.079 Uiso 1 1 calc R U . . .
C24 C 0.5275(3) 0.5817(3) 0.21371(14) 0.0534(6) Uani 1 1 d . . . . .
H24A H 0.610530 0.637462 0.198980 0.080 Uiso 1 1 calc R U . . .
H24B H 0.462653 0.620083 0.202099 0.080 Uiso 1 1 calc R U . . .
H24C H 0.495629 0.496988 0.177563 0.080 Uiso 1 1 calc R U . . .
C25 C 0.3935(2) 0.4599(3) 0.3599(2) 0.0654(7) Uani 1 1 d . . . . .
H25A H 0.361183 0.374673 0.324314 0.098 Uiso 1 1 calc R U . . .
H25B H 0.329611 0.499066 0.347235 0.098 Uiso 1 1 calc R U . . .
H25C H 0.405866 0.451270 0.422589 0.098 Uiso 1 1 calc R U . . .
C30 C 0.7201(3) 0.2828(2) 0.49250(14) 0.0609(7) Uani 1 1 d . . . . .
H30A H 0.663224 0.324791 0.512229 0.073 Uiso 1 1 calc R U . . .
H30B H 0.810091 0.348830 0.499372 0.073 Uiso 1 1 calc R U . . .
C31 C 0.7196(3) 0.1798(2) 0.54560(16) 0.0696(8) Uani 1 1 d . . . . .
H31A H 0.645079 0.156297 0.577329 0.084 Uiso 1 1 calc R U . . .
H31B H 0.802203 0.208130 0.589157 0.084 Uiso 1 1 calc R U . . .
C32 C 0.7067(3) 0.0690(2) 0.48093(15) 0.0520(6) Uani 1 1 d . . . . .
H32A H 0.659464 -0.013825 0.500793 0.062 Uiso 1 1 calc R U . . .
H32B H 0.793614 0.073109 0.471048 0.062 Uiso 1 1 calc R U . . .
C33 C 0.6293(2) 0.08588(19) 0.39973(14) 0.0474(5) Uani 1 1 d . . . . .
H33A H 0.647415 0.046277 0.346268 0.057 Uiso 1 1 calc R U . . .
H33B H 0.534238 0.045824 0.400111 0.057 Uiso 1 1 calc R U . . .
Si2 Si 0.35523(12) 0.05031(13) 0.19677(14) 0.0288(4) Uani 0.493(3) 1 d D . P A
1
C26 C 0.5008(4) 0.1934(4) 0.1904(3) 0.0301(9) Uani 0.493(3) 1 d D . P A 1
H26A H 0.463289 0.253454 0.167401 0.036 Uiso 0.493(3) 1 calc R U P A 1
H26B H 0.535860 0.164459 0.141201 0.036 Uiso 0.493(3) 1 calc R U P A 1
C27 C 0.2886(4) 0.0665(4) 0.2989(3) 0.0453(11) Uani 0.493(3) 1 d D . P A 1
H27A H 0.357842 0.085730 0.350648 0.068 Uiso 0.493(3) 1 calc R U P A 1
H27B H 0.215842 -0.014239 0.301456 0.068 Uiso 0.493(3) 1 calc R U P A 1
H27C H 0.257220 0.136387 0.298436 0.068 Uiso 0.493(3) 1 calc R U P A 1
C28 C 0.2206(6) 0.0207(10) 0.1005(4) 0.0434(17) Uani 0.493(3) 1 d D . P A 1
H28A H 0.190224 0.091280 0.104097 0.065 Uiso 0.493(3) 1 calc R U P A 1
H28B H 0.147619 -0.060549 0.101519 0.065 Uiso 0.493(3) 1 calc R U P A 1
H28C H 0.253771 0.015882 0.045553 0.065 Uiso 0.493(3) 1 calc R U P A 1
C29 C 0.3901(9) -0.0990(6) 0.1914(6) 0.0469(18) Uani 0.493(3) 1 d D . P A 1
H29A H 0.450950 -0.094319 0.244832 0.070 Uiso 0.493(3) 1 calc R U P A 1
H29B H 0.429572 -0.106736 0.139643 0.070 Uiso 0.493(3) 1 calc R U P A 1
H29C H 0.308203 -0.174208 0.186820 0.070 Uiso 0.493(3) 1 calc R U P A 1
Si2* Si 0.36335(12) 0.03397(12) 0.15547(14) 0.0311(4) Uani 0.507(3) 1 d D . P A
2
C26* C 0.4657(4) 0.1911(4) 0.2236(3) 0.0312(9) Uani 0.507(3) 1 d D . P A 2
H26C H 0.423407 0.185128 0.276024 0.037 Uiso 0.507(3) 1 calc R U P A 2
H26D H 0.437483 0.250207 0.190731 0.037 Uiso 0.507(3) 1 calc R U P A 2
C27* C 0.4249(4) 0.0113(4) 0.0513(2) 0.0416(10) Uani 0.507(3) 1 d D . P A 2
H27D H 0.518536 0.028560 0.065548 0.062 Uiso 0.507(3) 1 calc R U P A 2
H27E H 0.411659 0.070950 0.012463 0.062 Uiso 0.507(3) 1 calc R U P A 2
H27F H 0.376705 -0.077291 0.021523 0.062 Uiso 0.507(3) 1 calc R U P A 2
C28* C 0.3564(9) -0.1054(7) 0.2146(6) 0.0498(19) Uani 0.507(3) 1 d D . P A 2
H28D H 0.443578 -0.108121 0.225885 0.075 Uiso 0.507(3) 1 calc R U P A 2
H28E H 0.294271 -0.185540 0.178027 0.075 Uiso 0.507(3) 1 calc R U P A 2
H28F H 0.327643 -0.095261 0.270641 0.075 Uiso 0.507(3) 1 calc R U P A 2
C29* C 0.1881(5) 0.0133(10) 0.1212(5) 0.0445(18) Uani 0.507(3) 1 d D . P A 2
H29D H 0.150122 0.020015 0.173735 0.067 Uiso 0.507(3) 1 calc R U P A 2
H29E H 0.138303 -0.071447 0.085660 0.067 Uiso 0.507(3) 1 calc R U P A 2
H29F H 0.184586 0.080399 0.086274 0.067 Uiso 0.507(3) 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 C26 2.176(4) . ?
Sc1 N2 2.1874(15) . ?
Sc1 N1 2.1948(15) . ?
Sc1 O1 2.2040(12) . ?
Sc1 C22 2.2373(17) . ?
Sc1 C26* 2.264(4) . ?
Sc1 C1 2.6734(19) . ?
Si1 C22 1.8370(18) . ?
Si1 C24 1.863(2) . ?
Si1 C25 1.870(2) . ?
Si1 C23 1.877(2) . ?
O1 C30 1.439(2) . ?
O1 C33 1.450(2) . ?
N1 C1 1.337(2) . ?
N1 C6 1.414(2) . ?
N2 C1 1.341(2) . ?
N2 C14 1.423(2) . ?
C1 C2 1.549(3) . ?
C2 C4 1.531(3) . ?
C2 C3 1.532(3) . ?
C2 C5 1.534(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.399(2) . ?
C6 C11 1.402(3) . ?
C7 C8 1.394(3) . ?
C7 C12 1.496(3) . ?
C8 C9 1.375(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.374(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.391(3) . ?
C10 H10A 0.9500 . ?
C11 C13 1.502(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.394(3) . ?
C14 C19 1.413(3) . ?
C15 C16 1.400(3) . ?
C15 C20 1.504(3) . ?
C16 C17 1.379(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.366(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.388(3) . ?
C18 H18A 0.9500 . ?
C19 C21 1.486(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
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 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C30 C31 1.484(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.487(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.494(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
Si2 C26 1.842(3) . ?
Si2 C27 1.865(4) . ?
Si2 C29 1.872(4) . ?
Si2 C28 1.876(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
Si2* C26* 1.848(3) . ?
Si2* C28* 1.874(4) . ?
Si2* C27* 1.875(4) . ?
Si2* C29* 1.878(4) . ?
C26* H26C 0.9900 . ?
C26* H26D 0.9900 . ?
C27* H27D 0.9800 . ?
C27* H27E 0.9800 . ?
C27* H27F 0.9800 . ?
C28* H28D 0.9800 . ?
C28* H28E 0.9800 . ?
C28* H28F 0.9800 . ?
C29* H29D 0.9800 . ?
C29* H29E 0.9800 . ?
C29* H29F 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
C26 Sc1 N2 99.20(12) . . ?
C26 Sc1 N1 110.83(14) . . ?
N2 Sc1 N1 59.79(5) . . ?
C26 Sc1 O1 105.05(11) . . ?
N2 Sc1 O1 145.20(5) . . ?
N1 Sc1 O1 88.09(5) . . ?
C26 Sc1 C22 119.39(14) . . ?
N2 Sc1 C22 97.94(6) . . ?
N1 Sc1 C22 127.92(6) . . ?
O1 Sc1 C22 91.57(6) . . ?
N2 Sc1 C26* 115.36(13) . . ?
N1 Sc1 C26* 124.13(11) . . ?
O1 Sc1 C26* 92.94(13) . . ?
C22 Sc1 C26* 107.91(11) . . ?
C26 Sc1 C1 106.69(13) . . ?
N2 Sc1 C1 29.95(5) . . ?
N1 Sc1 C1 29.85(5) . . ?
O1 Sc1 C1 117.15(5) . . ?
C22 Sc1 C1 116.28(6) . . ?
C26* Sc1 C1 124.18(12) . . ?
C22 Si1 C24 112.19(10) . . ?
C22 Si1 C25 110.13(11) . . ?
C24 Si1 C25 108.90(13) . . ?
C22 Si1 C23 113.30(10) . . ?
C24 Si1 C23 106.08(11) . . ?
C25 Si1 C23 105.93(13) . . ?
C30 O1 C33 107.57(15) . . ?
C30 O1 Sc1 128.03(12) . . ?
C33 O1 Sc1 124.13(11) . . ?
C1 N1 C6 131.04(16) . . ?
C1 N1 Sc1 95.32(10) . . ?
C6 N1 Sc1 133.59(12) . . ?
C1 N2 C14 129.67(16) . . ?
C1 N2 Sc1 95.52(11) . . ?
C14 N2 Sc1 134.36(11) . . ?
N1 C1 N2 109.33(16) . . ?
N1 C1 C2 126.10(15) . . ?
N2 C1 C2 124.44(15) . . ?
N1 C1 Sc1 54.83(9) . . ?
N2 C1 Sc1 54.53(9) . . ?
C2 C1 Sc1 175.15(13) . . ?
C4 C2 C3 107.06(18) . . ?
C4 C2 C5 107.47(17) . . ?
C3 C2 C5 108.26(18) . . ?
C4 C2 C1 114.20(16) . . ?
C3 C2 C1 111.60(16) . . ?
C5 C2 C1 108.03(17) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 120.60(16) . . ?
C7 C6 N1 119.03(16) . . ?
C11 C6 N1 119.86(16) . . ?
C8 C7 C6 118.65(18) . . ?
C8 C7 C12 121.00(18) . . ?
C6 C7 C12 120.35(17) . . ?
C9 C8 C7 121.01(19) . . ?
C9 C8 H8A 119.5 . . ?
C7 C8 H8A 119.5 . . ?
C10 C9 C8 119.90(19) . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C9 C10 C11 121.2(2) . . ?
C9 C10 H10A 119.4 . . ?
C11 C10 H10A 119.4 . . ?
C10 C11 C6 118.56(19) . . ?
C10 C11 C13 120.5(2) . . ?
C6 C11 C13 120.93(18) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 120.41(18) . . ?
C15 C14 N2 120.23(17) . . ?
C19 C14 N2 118.67(19) . . ?
C14 C15 C16 118.7(2) . . ?
C14 C15 C20 123.03(17) . . ?
C16 C15 C20 118.3(2) . . ?
C17 C16 C15 120.9(3) . . ?
C17 C16 H16A 119.5 . . ?
C15 C16 H16A 119.5 . . ?
C18 C17 C16 119.9(2) . . ?
C18 C17 H17A 120.1 . . ?
C16 C17 H17A 120.1 . . ?
C17 C18 C19 121.6(2) . . ?
C17 C18 H18A 119.2 . . ?
C19 C18 H18A 119.2 . . ?
C18 C19 C14 118.4(2) . . ?
C18 C19 C21 119.3(2) . . ?
C14 C19 C21 122.28(19) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C22 Sc1 123.80(9) . . ?
Si1 C22 H22A 106.4 . . ?
Sc1 C22 H22A 106.4 . . ?
Si1 C22 H22B 106.4 . . ?
Sc1 C22 H22B 106.4 . . ?
H22A C22 H22B 106.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O1 C30 C31 107.48(18) . . ?
O1 C30 H30A 110.2 . . ?
C31 C30 H30A 110.2 . . ?
O1 C30 H30B 110.2 . . ?
C31 C30 H30B 110.2 . . ?
H30A C30 H30B 108.5 . . ?
C30 C31 C32 105.28(19) . . ?
C30 C31 H31A 110.7 . . ?
C32 C31 H31A 110.7 . . ?
C30 C31 H31B 110.7 . . ?
C32 C31 H31B 110.7 . . ?
H31A C31 H31B 108.8 . . ?
C31 C32 C33 102.61(19) . . ?
C31 C32 H32A 111.2 . . ?
C33 C32 H32A 111.2 . . ?
C31 C32 H32B 111.2 . . ?
C33 C32 H32B 111.2 . . ?
H32A C32 H32B 109.2 . . ?
O1 C33 C32 105.35(17) . . ?
O1 C33 H33A 110.7 . . ?
C32 C33 H33A 110.7 . . ?
O1 C33 H33B 110.7 . . ?
C32 C33 H33B 110.7 . . ?
H33A C33 H33B 108.8 . . ?
C26 Si2 C27 112.6(2) . . ?
C26 Si2 C29 111.9(3) . . ?
C27 Si2 C29 108.3(3) . . ?
C26 Si2 C28 110.6(3) . . ?
C27 Si2 C28 107.4(3) . . ?
C29 Si2 C28 105.7(4) . . ?
Si2 C26 Sc1 134.8(2) . . ?
Si2 C26 H26A 103.5 . . ?
Sc1 C26 H26A 103.5 . . ?
Si2 C26 H26B 103.5 . . ?
Sc1 C26 H26B 103.5 . . ?
H26A C26 H26B 105.3 . . ?
Si2 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26* Si2* C28* 112.7(4) . . ?
C26* Si2* C27* 112.0(2) . . ?
C28* Si2* C27* 107.0(3) . . ?
C26* Si2* C29* 112.8(4) . . ?
C28* Si2* C29* 105.4(3) . . ?
C27* Si2* C29* 106.4(3) . . ?
Si2* C26* Sc1 142.2(2) . . ?
Si2* C26* H26C 101.4 . . ?
Sc1 C26* H26C 101.4 . . ?
Si2* C26* H26D 101.4 . . ?
Sc1 C26* H26D 101.4 . . ?
H26C C26* H26D 104.6 . . ?
Si2* C27* H27D 109.5 . . ?
Si2* C27* H27E 109.5 . . ?
H27D C27* H27E 109.5 . . ?
Si2* C27* H27F 109.5 . . ?
H27D C27* H27F 109.5 . . ?
H27E C27* H27F 109.5 . . ?
Si2* C28* H28D 109.5 . . ?
Si2* C28* H28E 109.5 . . ?
H28D C28* H28E 109.5 . . ?
Si2* C28* H28F 109.5 . . ?
H28D C28* H28F 109.5 . . ?
H28E C28* H28F 109.5 . . ?
Si2* C29* H29D 109.5 . . ?
Si2* C29* H29E 109.5 . . ?
H29D C29* H29E 109.5 . . ?
Si2* C29* H29F 109.5 . . ?
H29D C29* H29F 109.5 . . ?
H29E C29* H29F 109.5 . . ?

_refine_diff_density_max         0.372
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.047



####################################################################### 
# 
# 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_scamposime3
_database_code_depnum_ccdc_archive 'CCDC 2154632'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2022-02-25 deposited with the CCDC.	2022-04-25 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         'C39 H54 N2 O P Sc Si2'
_chemical_formula_sum            'C39 H54 N2 O P Sc Si2'
_chemical_formula_weight         698.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
P P 0.1023 0.0942 '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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.4383(5)
_cell_length_b                   19.1282(8)
_cell_length_c                   18.8454(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.7300(10)
_cell_angle_gamma                90
_cell_volume                     4005.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9027
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      26.77

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_F_000             1496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.314
_shelx_estimated_absorpt_T_min   0.966
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_T_max  0.977
_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            42934
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.120
_diffrn_reflns_theta_max         26.066
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7879
_reflns_number_gt                6579
_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 8.38a'
_computing_data_reduction        'Saint 8.38a'
_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)+(0.0289P)²+3.3686P] 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         7879
_refine_ls_number_parameters     426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.0882
_refine_ls_wR_factor_gt          0.0827
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_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 0.71595(3) 0.71427(2) 0.42357(2) 0.01322(8) Uani 1 1 d . . . . .
P1 P 0.57518(4) 0.85845(2) 0.42630(2) 0.01472(11) Uani 1 1 d . . . . .
O1 O 0.60892(11) 0.79957(6) 0.38069(6) 0.0168(3) Uani 1 1 d . . . . .
N1 N 0.75726(13) 0.66802(8) 0.53417(8) 0.0154(3) Uani 1 1 d . . . . .
N2 N 0.75722(13) 0.78153(8) 0.52499(8) 0.0147(3) Uani 1 1 d . . . . .
Si1 Si 0.93562(5) 0.77511(3) 0.33158(3) 0.02310(13) Uani 1 1 d . . . . .
Si2 Si 0.63384(5) 0.56381(3) 0.30570(3) 0.02014(12) Uani 1 1 d . . . . .
C1 C 0.75012(17) 0.59776(9) 0.55690(9) 0.0188(4) Uani 1 1 d . . . . .
C2 C 0.84897(19) 0.55338(10) 0.56215(10) 0.0244(4) Uani 1 1 d . . . . .
C3 C 0.8345(2) 0.48255(11) 0.57703(11) 0.0350(5) Uani 1 1 d . . . . .
H3A H 0.900638 0.451493 0.581567 0.042 Uiso 1 1 calc R U . . .
C4 C 0.7257(3) 0.45736(12) 0.58518(11) 0.0408(6) Uani 1 1 d . . . . .
H4A H 0.717455 0.409220 0.595398 0.049 Uiso 1 1 calc R U . . .
C5 C 0.6290(2) 0.50154(12) 0.57858(11) 0.0368(6) Uani 1 1 d . . . . .
H5A H 0.554326 0.483365 0.583984 0.044 Uiso 1 1 calc R U . . .
C6 C 0.63836(19) 0.57229(11) 0.56418(10) 0.0259(4) Uani 1 1 d . . . . .
C7 C 0.96606(19) 0.58043(12) 0.55092(12) 0.0330(5) Uani 1 1 d . . . . .
H7A H 0.952179 0.604669 0.503843 0.050 Uiso 1 1 calc R U . . .
H7B H 1.021441 0.541272 0.551274 0.050 Uiso 1 1 calc R U . . .
H7C H 1.001219 0.613068 0.590296 0.050 Uiso 1 1 calc R U . . .
C8 C 0.53174(18) 0.61978(13) 0.55664(12) 0.0330(5) Uani 1 1 d . . . . .
H8A H 0.514854 0.642468 0.508653 0.049 Uiso 1 1 calc R U . . .
H8B H 0.549211 0.655482 0.595006 0.049 Uiso 1 1 calc R U . . .
H8C H 0.461525 0.592432 0.561330 0.049 Uiso 1 1 calc R U . . .
C9 C 0.78260(14) 0.72660(9) 0.57190(9) 0.0143(4) Uani 1 1 d . . . . .
C10 C 0.82837(16) 0.73231(10) 0.65594(9) 0.0172(4) Uani 1 1 d . . . . .
C11 C 0.78087(18) 0.79955(10) 0.68370(10) 0.0220(4) Uani 1 1 d . . . . .
H11A H 0.801222 0.799514 0.737233 0.033 Uiso 1 1 calc R U . . .
H11B H 0.693269 0.801837 0.665518 0.033 Uiso 1 1 calc R U . . .
H11C H 0.817808 0.840211 0.666074 0.033 Uiso 1 1 calc R U . . .
C12 C 0.78675(19) 0.67118(10) 0.69691(10) 0.0242(4) Uani 1 1 d . . . . .
H12A H 0.813330 0.679104 0.749666 0.036 Uiso 1 1 calc R U . . .
H12B H 0.821632 0.627488 0.684210 0.036 Uiso 1 1 calc R U . . .
H12C H 0.698745 0.667998 0.682961 0.036 Uiso 1 1 calc R U . . .
C13 C 0.96750(17) 0.73079(12) 0.67685(11) 0.0276(5) Uani 1 1 d . . . . .
H13A H 0.996473 0.743542 0.728404 0.041 Uiso 1 1 calc R U . . .
H13B H 0.998622 0.764186 0.646430 0.041 Uiso 1 1 calc R U . . .
H13C H 0.995594 0.683663 0.668972 0.041 Uiso 1 1 calc R U . . .
C14 C 0.78939(15) 0.85173(9) 0.52896(9) 0.0147(4) Uani 1 1 d . . . . .
C15 C 0.89960(16) 0.88092(10) 0.56600(10) 0.0188(4) Uani 1 1 d . . . . .
H15A H 0.959780 0.851642 0.594646 0.023 Uiso 1 1 calc R U . . .
C16 C 0.92191(17) 0.95160(10) 0.56145(10) 0.0213(4) Uani 1 1 d . . . . .
H16A H 0.996737 0.970103 0.587790 0.026 Uiso 1 1 calc R U . . .
C17 C 0.83756(17) 0.99610(10) 0.51933(10) 0.0226(4) Uani 1 1 d . . . . .
H17A H 0.853408 1.044746 0.517603 0.027 Uiso 1 1 calc R U . . .
C18 C 0.72999(17) 0.96849(10) 0.47987(10) 0.0195(4) Uani 1 1 d . . . . .
H18A H 0.672325 0.998191 0.449729 0.023 Uiso 1 1 calc R U . . .
C19 C 0.70544(16) 0.89722(9) 0.48397(9) 0.0152(4) Uani 1 1 d . . . . .
C20 C 0.47430(16) 0.82864(10) 0.47963(10) 0.0186(4) Uani 1 1 d . . . . .
C21 C 0.47415(18) 0.85834(11) 0.54697(10) 0.0248(4) Uani 1 1 d . . . . .
H21A H 0.531635 0.893257 0.566946 0.030 Uiso 1 1 calc R U . . .
C22 C 0.39066(19) 0.83725(13) 0.58497(11) 0.0329(5) Uani 1 1 d . . . . .
H22A H 0.390735 0.857718 0.630906 0.039 Uiso 1 1 calc R U . . .
C23 C 0.3071(2) 0.78638(13) 0.55606(13) 0.0385(6) Uani 1 1 d . . . . .
H23A H 0.249796 0.771986 0.582241 0.046 Uiso 1 1 calc R U . . .
C24 C 0.3065(2) 0.75634(13) 0.48931(13) 0.0372(5) Uani 1 1 d . . . . .
H24A H 0.248991 0.721303 0.469735 0.045 Uiso 1 1 calc R U . . .
C25 C 0.38971(18) 0.77733(11) 0.45097(11) 0.0278(5) Uani 1 1 d . . . . .
H25A H 0.389179 0.756731 0.405025 0.033 Uiso 1 1 calc R U . . .
C26 C 0.49712(16) 0.92541(9) 0.36665(10) 0.0175(4) Uani 1 1 d . . . . .
C27 C 0.39141(17) 0.95477(10) 0.37656(10) 0.0223(4) Uani 1 1 d . . . . .
H27A H 0.357496 0.938718 0.414980 0.027 Uiso 1 1 calc R U . . .
C28 C 0.33489(18) 1.00767(11) 0.33038(11) 0.0289(5) Uani 1 1 d . . . . .
H28A H 0.262725 1.027964 0.337495 0.035 Uiso 1 1 calc R U . . .
C29 C 0.38344(19) 1.03068(11) 0.27431(11) 0.0301(5) Uani 1 1 d . . . . .
H29A H 0.344550 1.066770 0.242748 0.036 Uiso 1 1 calc R U . . .
C30 C 0.48854(19) 1.00145(11) 0.26381(11) 0.0294(5) Uani 1 1 d . . . . .
H30A H 0.521586 1.017529 0.225033 0.035 Uiso 1 1 calc R U . . .
C31 C 0.54594(18) 0.94881(10) 0.30957(10) 0.0236(4) Uani 1 1 d . . . . .
H31A H 0.618095 0.928721 0.302197 0.028 Uiso 1 1 calc R U . . .
C32 C 0.88896(16) 0.71046(10) 0.39113(10) 0.0207(4) Uani 1 1 d . . . . .
H32A H 0.952701 0.709867 0.437016 0.025 Uiso 1 1 calc R U . . .
H32B H 0.891973 0.664391 0.367699 0.025 Uiso 1 1 calc R U . . .
C33 C 0.8083(2) 0.80207(12) 0.25392(12) 0.0355(5) Uani 1 1 d . . . . .
H33A H 0.744484 0.823456 0.273280 0.053 Uiso 1 1 calc R U . . .
H33B H 0.776445 0.760884 0.224758 0.053 Uiso 1 1 calc R U . . .
H33C H 0.837538 0.835947 0.223123 0.053 Uiso 1 1 calc R U . . .
C34 C 0.9941(3) 0.85379(12) 0.38748(13) 0.0444(6) Uani 1 1 d . . . . .
H34A H 0.927003 0.878852 0.399960 0.067 Uiso 1 1 calc R U . . .
H34B H 1.034713 0.884657 0.359411 0.067 Uiso 1 1 calc R U . . .
H34C H 1.051366 0.839150 0.432388 0.067 Uiso 1 1 calc R U . . .
C35 C 1.0572(2) 0.74122(17) 0.28942(14) 0.0521(7) Uani 1 1 d . . . . .
H35A H 1.128432 0.729619 0.328021 0.078 Uiso 1 1 calc R U . . .
H35B H 1.078223 0.777097 0.257444 0.078 Uiso 1 1 calc R U . . .
H35C H 1.028651 0.699222 0.260749 0.078 Uiso 1 1 calc R U . . .
C36 C 0.58994(16) 0.63384(10) 0.36089(10) 0.0203(4) Uani 1 1 d . . . . .
H36A H 0.552578 0.610409 0.396852 0.024 Uiso 1 1 calc R U . . .
H36B H 0.524788 0.660147 0.327618 0.024 Uiso 1 1 calc R U . . .
C37 C 0.69887(19) 0.59940(12) 0.23028(11) 0.0302(5) Uani 1 1 d . . . . .
H37A H 0.773562 0.624643 0.251460 0.045 Uiso 1 1 calc R U . . .
H37B H 0.640965 0.631382 0.199920 0.045 Uiso 1 1 calc R U . . .
H37C H 0.715974 0.560722 0.200165 0.045 Uiso 1 1 calc R U . . .
C38 C 0.5062(2) 0.50564(12) 0.25939(12) 0.0357(5) Uani 1 1 d . . . . .
H38A H 0.470773 0.483498 0.296267 0.054 Uiso 1 1 calc R U . . .
H38B H 0.536430 0.469480 0.231495 0.054 Uiso 1 1 calc R U . . .
H38C H 0.444853 0.533578 0.226247 0.054 Uiso 1 1 calc R U . . .
C39 C 0.7510(2) 0.50671(12) 0.36407(12) 0.0360(5) Uani 1 1 d . . . . .
H39A H 0.720328 0.487839 0.404481 0.054 Uiso 1 1 calc R U . . .
H39B H 0.823727 0.534265 0.383684 0.054 Uiso 1 1 calc R U . . .
H39C H 0.770346 0.468116 0.334610 0.054 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
Sc1 O1 2.0843(12) . ?
Sc1 C32 2.2067(18) . ?
Sc1 N1 2.2096(15) . ?
Sc1 C36 2.2431(18) . ?
Sc1 N2 2.2590(14) . ?
Sc1 C9 2.7274(17) . ?
Sc1 P1 3.2001(6) . ?
P1 O1 1.5211(13) . ?
P1 C19 1.7840(18) . ?
P1 C20 1.7937(19) . ?
P1 C26 1.7958(18) . ?
N1 C9 1.322(2) . ?
N1 C1 1.419(2) . ?
N2 C9 1.359(2) . ?
N2 C14 1.390(2) . ?
Si1 C32 1.8325(19) . ?
Si1 C34 1.867(2) . ?
Si1 C35 1.874(2) . ?
Si1 C33 1.875(2) . ?
Si2 C36 1.8374(19) . ?
Si2 C39 1.870(2) . ?
Si2 C38 1.878(2) . ?
Si2 C37 1.881(2) . ?
C1 C2 1.398(3) . ?
C1 C6 1.405(3) . ?
C2 C3 1.401(3) . ?
C2 C7 1.497(3) . ?
C3 C4 1.376(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.374(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.389(3) . ?
C5 H5A 0.9500 . ?
C6 C8 1.500(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.549(2) . ?
C10 C11 1.536(3) . ?
C10 C12 1.538(3) . ?
C10 C13 1.546(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.404(2) . ?
C14 C19 1.418(2) . ?
C15 C16 1.382(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.386(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.383(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.398(3) . ?
C18 H18A 0.9500 . ?
C20 C21 1.391(3) . ?
C20 C25 1.394(3) . ?
C21 C22 1.383(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.382(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.382(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.384(3) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 C27 1.385(3) . ?
C26 C31 1.398(3) . ?
C27 C28 1.390(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.377(3) . ?
C28 H28A 0.9500 . ?
C29 C30 1.382(3) . ?
C29 H29A 0.9500 . ?
C30 C31 1.386(3) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
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 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 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 C32 113.66(6) . . ?
O1 Sc1 N1 130.81(5) . . ?
C32 Sc1 N1 104.06(6) . . ?
O1 Sc1 C36 95.05(6) . . ?
C32 Sc1 C36 109.75(7) . . ?
N1 Sc1 C36 100.89(6) . . ?
O1 Sc1 N2 82.40(5) . . ?
C32 Sc1 N2 103.42(6) . . ?
N1 Sc1 N2 58.33(5) . . ?
C36 Sc1 N2 144.62(6) . . ?
O1 Sc1 C9 108.98(5) . . ?
C32 Sc1 C9 103.64(6) . . ?
N1 Sc1 C9 28.68(5) . . ?
C36 Sc1 C9 125.97(6) . . ?
N2 Sc1 C9 29.79(5) . . ?
O1 Sc1 P1 23.09(3) . . ?
C32 Sc1 P1 121.37(5) . . ?
N1 Sc1 P1 109.00(4) . . ?
C36 Sc1 P1 109.68(5) . . ?
N2 Sc1 P1 60.03(4) . . ?
C9 Sc1 P1 85.89(4) . . ?
O1 P1 C19 111.40(8) . . ?
O1 P1 C20 111.38(8) . . ?
C19 P1 C20 110.25(8) . . ?
O1 P1 C26 109.24(8) . . ?
C19 P1 C26 107.70(8) . . ?
C20 P1 C26 106.69(9) . . ?
O1 P1 Sc1 32.51(5) . . ?
C19 P1 Sc1 91.00(6) . . ?
C20 P1 Sc1 97.36(6) . . ?
C26 P1 Sc1 141.44(6) . . ?
P1 O1 Sc1 124.41(7) . . ?
C9 N1 C1 131.42(15) . . ?
C9 N1 Sc1 97.96(11) . . ?
C1 N1 Sc1 130.48(11) . . ?
C9 N2 C14 134.35(15) . . ?
C9 N2 Sc1 94.56(10) . . ?
C14 N2 Sc1 126.54(11) . . ?
C32 Si1 C34 108.41(10) . . ?
C32 Si1 C35 112.31(11) . . ?
C34 Si1 C35 108.38(13) . . ?
C32 Si1 C33 112.24(10) . . ?
C34 Si1 C33 109.06(11) . . ?
C35 Si1 C33 106.33(11) . . ?
C36 Si2 C39 110.29(9) . . ?
C36 Si2 C38 114.10(10) . . ?
C39 Si2 C38 107.26(11) . . ?
C36 Si2 C37 111.96(9) . . ?
C39 Si2 C37 107.40(11) . . ?
C38 Si2 C37 105.45(10) . . ?
C2 C1 C6 121.45(18) . . ?
C2 C1 N1 119.53(17) . . ?
C6 C1 N1 118.48(17) . . ?
C1 C2 C3 118.0(2) . . ?
C1 C2 C7 121.04(18) . . ?
C3 C2 C7 120.99(19) . . ?
C4 C3 C2 120.9(2) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C5 C4 C3 120.3(2) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
C4 C5 C6 121.3(2) . . ?
C4 C5 H5A 119.4 . . ?
C6 C5 H5A 119.4 . . ?
C5 C6 C1 118.1(2) . . ?
C5 C6 C8 120.7(2) . . ?
C1 C6 C8 121.25(18) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 N2 108.65(14) . . ?
N1 C9 C10 125.97(16) . . ?
N2 C9 C10 125.33(15) . . ?
N1 C9 Sc1 53.35(9) . . ?
N2 C9 Sc1 55.65(8) . . ?
C10 C9 Sc1 176.49(12) . . ?
C11 C10 C12 106.80(15) . . ?
C11 C10 C13 110.79(16) . . ?
C12 C10 C13 106.28(15) . . ?
C11 C10 C9 110.26(14) . . ?
C12 C10 C9 112.94(15) . . ?
C13 C10 C9 109.68(14) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C15 127.31(16) . . ?
N2 C14 C19 115.32(15) . . ?
C15 C14 C19 117.00(16) . . ?
C16 C15 C14 121.03(17) . . ?
C16 C15 H15A 119.5 . . ?
C14 C15 H15A 119.5 . . ?
C15 C16 C17 121.49(17) . . ?
C15 C16 H16A 119.3 . . ?
C17 C16 H16A 119.3 . . ?
C18 C17 C16 118.88(18) . . ?
C18 C17 H17A 120.6 . . ?
C16 C17 H17A 120.6 . . ?
C17 C18 C19 120.51(18) . . ?
C17 C18 H18A 119.7 . . ?
C19 C18 H18A 119.7 . . ?
C18 C19 C14 121.00(16) . . ?
C18 C19 P1 121.43(14) . . ?
C14 C19 P1 117.27(13) . . ?
C21 C20 C25 119.35(18) . . ?
C21 C20 P1 121.44(15) . . ?
C25 C20 P1 119.10(14) . . ?
C22 C21 C20 120.25(19) . . ?
C22 C21 H21A 119.9 . . ?
C20 C21 H21A 119.9 . . ?
C23 C22 C21 120.0(2) . . ?
C23 C22 H22A 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C24 C23 C22 120.4(2) . . ?
C24 C23 H23A 119.8 . . ?
C22 C23 H23A 119.8 . . ?
C23 C24 C25 119.9(2) . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C24 C25 C20 120.1(2) . . ?
C24 C25 H25A 119.9 . . ?
C20 C25 H25A 119.9 . . ?
C27 C26 C31 119.65(17) . . ?
C27 C26 P1 121.66(15) . . ?
C31 C26 P1 118.68(14) . . ?
C26 C27 C28 120.13(19) . . ?
C26 C27 H27A 119.9 . . ?
C28 C27 H27A 119.9 . . ?
C29 C28 C27 120.04(19) . . ?
C29 C28 H28A 120.0 . . ?
C27 C28 H28A 120.0 . . ?
C28 C29 C30 120.22(19) . . ?
C28 C29 H29A 119.9 . . ?
C30 C29 H29A 119.9 . . ?
C29 C30 C31 120.3(2) . . ?
C29 C30 H30A 119.8 . . ?
C31 C30 H30A 119.8 . . ?
C30 C31 C26 119.65(19) . . ?
C30 C31 H31A 120.2 . . ?
C26 C31 H31A 120.2 . . ?
Si1 C32 Sc1 123.92(10) . . ?
Si1 C32 H32A 106.3 . . ?
Sc1 C32 H32A 106.3 . . ?
Si1 C32 H32B 106.3 . . ?
Sc1 C32 H32B 106.3 . . ?
H32A C32 H32B 106.4 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si1 C34 H34A 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si1 C35 H35A 109.5 . . ?
Si1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si2 C36 Sc1 124.77(9) . . ?
Si2 C36 H36A 106.1 . . ?
Sc1 C36 H36A 106.1 . . ?
Si2 C36 H36B 106.1 . . ?
Sc1 C36 H36B 106.1 . . ?
H36A C36 H36B 106.3 . . ?
Si2 C37 H37A 109.5 . . ?
Si2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si2 C38 H38A 109.5 . . ?
Si2 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si2 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si2 C39 H39A 109.5 . . ?
Si2 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si2 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

_refine_diff_density_max         0.297
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.055



####################################################################### 
# 
# 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_scampnph
_database_code_depnum_ccdc_archive 'CCDC 2154633'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2022-02-25 deposited with the CCDC.	2022-04-25 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         'C45 H59 N3 P Sc Si2, 0.5(C7 H8)'
_chemical_formula_sum            'C48.50 H63 N3 P Sc Si2'
_chemical_formula_weight         820.13

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.6969(4)
_cell_length_b                   24.2752(9)
_cell_length_c                   15.3631(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.631(4)
_cell_angle_gamma                90
_cell_volume                     4719.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    14196
_cell_measurement_theta_min      2.5980
_cell_measurement_theta_max      25.4940

_exptl_crystal_description       plate
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_F_000             1756
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.275
_shelx_estimated_absorpt_T_min   0.868
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(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            66482
_diffrn_reflns_av_unetI/netI     0.0742
_diffrn_reflns_av_R_equivalents  0.0942
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.325
_diffrn_reflns_theta_max         25.961
_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             9226
_reflns_number_gt                6120
_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       'CrysAlis Pro 1.171.41.121a'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a'
_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)+(0.0482P)²+5.3517P] 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         9226
_refine_ls_number_parameters     531
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.0672
_refine_ls_wR_factor_ref         0.1572
_refine_ls_wR_factor_gt          0.1364
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.071
_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 0.62600(5) 0.67696(3) 0.41249(4) 0.03121(17) Uani 1 1 d . . . . .
P1 P 0.80423(6) 0.58723(3) 0.50035(6) 0.0313(2) Uani 1 1 d . . . . .
Si1 Si 0.79848(8) 0.79587(4) 0.36425(7) 0.0425(3) Uani 1 1 d . . . . .
Si2 Si 0.38558(8) 0.74439(5) 0.46607(7) 0.0436(3) Uani 1 1 d . . . . .
N1 N 0.5601(2) 0.63986(11) 0.28542(18) 0.0347(7) Uani 1 1 d . . . . .
N2 N 0.7233(2) 0.62284(11) 0.33252(18) 0.0339(6) Uani 1 1 d . . . . .
N3 N 0.7165(2) 0.63326(10) 0.51992(17) 0.0312(6) Uani 1 1 d . . . . .
C1 C 0.4602(2) 0.64384(14) 0.2362(2) 0.0336(8) Uani 1 1 d . . . . .
C2 C 0.3749(3) 0.61030(14) 0.2556(2) 0.0388(8) Uani 1 1 d . . . . .
C3 C 0.2778(3) 0.61890(17) 0.2101(3) 0.0491(10) Uani 1 1 d . . . . .
H3A H 0.220211 0.595655 0.221186 0.059 Uiso 1 1 calc R U . . .
C4 C 0.2625(3) 0.66049(18) 0.1490(3) 0.0530(11) Uani 1 1 d . . . . .
H4A H 0.195274 0.665593 0.118250 0.064 Uiso 1 1 calc R U . . .
C5 C 0.3461(3) 0.69463(17) 0.1329(2) 0.0490(10) Uani 1 1 d . . . . .
H5A H 0.335706 0.723359 0.091109 0.059 Uiso 1 1 calc R U . . .
C6 C 0.4446(3) 0.68746(14) 0.1770(2) 0.0381(8) Uani 1 1 d . . . . .
C7 C 0.3859(3) 0.56501(15) 0.3223(3) 0.0497(10) Uani 1 1 d . . . . .
H7A H 0.457893 0.565095 0.350629 0.075 Uiso 1 1 calc R U . . .
H7B H 0.371642 0.529443 0.293596 0.075 Uiso 1 1 calc R U . . .
H7C H 0.335330 0.570954 0.366366 0.075 Uiso 1 1 calc R U . . .
C8 C 0.5314(3) 0.72842(15) 0.1643(3) 0.0471(9) Uani 1 1 d . . . . .
H8A H 0.508895 0.753381 0.116208 0.071 Uiso 1 1 calc R U . . .
H8B H 0.595311 0.708744 0.150410 0.071 Uiso 1 1 calc R U . . .
H8C H 0.546346 0.749749 0.218035 0.071 Uiso 1 1 calc R U . . .
C9 C 0.6469(3) 0.61422(13) 0.2666(2) 0.0330(8) Uani 1 1 d . . . . .
C10 C 0.6577(3) 0.57501(15) 0.1875(2) 0.0403(9) Uani 1 1 d . . . . .
C11 C 0.7556(3) 0.53782(16) 0.2007(3) 0.0538(11) Uani 1 1 d . . . . .
H11A H 0.759717 0.522023 0.259548 0.081 Uiso 1 1 calc R U . . .
H11B H 0.819280 0.559654 0.193466 0.081 Uiso 1 1 calc R U . . .
H11C H 0.750409 0.508075 0.157407 0.081 Uiso 1 1 calc R U . . .
C12 C 0.5620(3) 0.53540(18) 0.1772(3) 0.0631(12) Uani 1 1 d . . . . .
H12A H 0.558136 0.514111 0.231018 0.095 Uiso 1 1 calc R U . . .
H12B H 0.570311 0.510222 0.128329 0.095 Uiso 1 1 calc R U . . .
H12C H 0.496861 0.556772 0.165617 0.095 Uiso 1 1 calc R U . . .
C13 C 0.6614(4) 0.60856(18) 0.1036(2) 0.0591(12) Uani 1 1 d . . . . .
H13A H 0.593530 0.627164 0.090357 0.089 Uiso 1 1 calc R U . . .
H13B H 0.675354 0.583942 0.055278 0.089 Uiso 1 1 calc R U . . .
H13C H 0.717868 0.636095 0.111344 0.089 Uiso 1 1 calc R U . . .
C14 C 0.8322(2) 0.62270(13) 0.3351(2) 0.0332(8) Uani 1 1 d . . . . .
C15 C 0.8938(3) 0.64026(14) 0.2686(2) 0.0394(8) Uani 1 1 d . . . . .
H15A H 0.860334 0.650578 0.213497 0.047 Uiso 1 1 calc R U . . .
C16 C 1.0021(3) 0.64271(14) 0.2824(3) 0.0425(9) Uani 1 1 d . . . . .
H16A H 1.042094 0.654053 0.235902 0.051 Uiso 1 1 calc R U . . .
C17 C 1.0543(3) 0.62916(14) 0.3617(3) 0.0429(9) Uani 1 1 d . . . . .
H17A H 1.129140 0.630938 0.369890 0.051 Uiso 1 1 calc R U . . .
C18 C 0.9950(3) 0.61286(13) 0.4294(2) 0.0366(8) Uani 1 1 d . . . . .
H18A H 1.029499 0.603713 0.484691 0.044 Uiso 1 1 calc R U . . .
C19 C 0.8856(3) 0.60986(13) 0.4167(2) 0.0319(8) Uani 1 1 d . . . . .
C20 C 0.7488(3) 0.52235(13) 0.4617(2) 0.0336(8) Uani 1 1 d . . . . .
C21 C 0.8137(3) 0.48029(14) 0.4348(2) 0.0406(9) Uani 1 1 d . . . . .
H21A H 0.888160 0.485204 0.438278 0.049 Uiso 1 1 calc R U . . .
C22 C 0.7696(3) 0.43148(15) 0.4032(2) 0.0459(9) Uani 1 1 d . . . . .
H22A H 0.814198 0.402580 0.386407 0.055 Uiso 1 1 calc R U . . .
C23 C 0.6623(3) 0.42439(15) 0.3958(3) 0.0475(10) Uani 1 1 d . . . . .
H23A H 0.632525 0.390898 0.373359 0.057 Uiso 1 1 calc R U . . .
C24 C 0.5978(3) 0.46598(15) 0.4211(2) 0.0450(9) Uani 1 1 d . . . . .
H24A H 0.523313 0.460963 0.415986 0.054 Uiso 1 1 calc R U . . .
C25 C 0.6399(3) 0.51504(14) 0.4540(2) 0.0384(8) Uani 1 1 d . . . . .
H25A H 0.594714 0.543520 0.471271 0.046 Uiso 1 1 calc R U . . .
C26 C 0.8896(2) 0.57403(13) 0.5973(2) 0.0329(8) Uani 1 1 d . . . . .
C27 C 0.9044(3) 0.52165(14) 0.6343(2) 0.0388(8) Uani 1 1 d . . . . .
H27A H 0.871110 0.490604 0.606282 0.047 Uiso 1 1 calc R U . . .
C28 C 0.9671(3) 0.51484(16) 0.7109(2) 0.0493(10) Uani 1 1 d . . . . .
H28A H 0.977390 0.479061 0.735209 0.059 Uiso 1 1 calc R U . . .
C29 C 1.0148(3) 0.55935(18) 0.7524(3) 0.0549(11) Uani 1 1 d . . . . .
H29A H 1.058088 0.554238 0.805196 0.066 Uiso 1 1 calc R U . . .
C30 C 1.0002(3) 0.61166(17) 0.7180(3) 0.0531(10) Uani 1 1 d . . . . .
H30A H 1.033187 0.642471 0.746902 0.064 Uiso 1 1 calc R U . . .
C31 C 0.9373(3) 0.61880(15) 0.6413(2) 0.0435(9) Uani 1 1 d . . . . .
H31A H 0.926368 0.654816 0.618092 0.052 Uiso 1 1 calc R U . . .
C32 C 0.6802(2) 0.63683(14) 0.6059(2) 0.0347(8) Uani 1 1 d . . . . .
C33 C 0.6604(3) 0.68876(15) 0.6395(2) 0.0438(9) Uani 1 1 d . . . . .
H33A H 0.674091 0.720691 0.606502 0.053 Uiso 1 1 calc R U . . .
C34 C 0.6213(3) 0.69436(17) 0.7199(3) 0.0544(11) Uani 1 1 d . . . . .
H34A H 0.606967 0.730093 0.741189 0.065 Uiso 1 1 calc R U . . .
C35 C 0.6026(3) 0.64898(19) 0.7698(3) 0.0557(11) Uani 1 1 d . . . . .
H35A H 0.576321 0.653306 0.825581 0.067 Uiso 1 1 calc R U . . .
C36 C 0.6222(3) 0.59724(17) 0.7384(2) 0.0483(10) Uani 1 1 d . . . . .
H36A H 0.609745 0.565621 0.772505 0.058 Uiso 1 1 calc R U . . .
C37 C 0.6603(3) 0.59133(15) 0.6568(2) 0.0392(8) Uani 1 1 d . . . . .
H37A H 0.672961 0.555437 0.635377 0.047 Uiso 1 1 calc R U . . .
C38 C 0.6814(3) 0.76371(14) 0.4052(2) 0.0391(8) Uani 1 1 d . . . . .
H38A H 0.621473 0.782982 0.373042 0.047 Uiso 1 1 calc R U . . .
H38B H 0.682102 0.777000 0.466119 0.047 Uiso 1 1 calc R U . . .
C39 C 0.7960(3) 0.78701(17) 0.2438(3) 0.0573(11) Uani 1 1 d . . . . .
H39A H 0.791059 0.747722 0.229310 0.086 Uiso 1 1 calc R U . . .
H39B H 0.860834 0.802258 0.222945 0.086 Uiso 1 1 calc R U . . .
H39C H 0.734634 0.806380 0.215564 0.086 Uiso 1 1 calc R U . . .
C40 C 0.9238(3) 0.76512(16) 0.4156(3) 0.0498(10) Uani 1 1 d . . . . .
H40A H 0.909898 0.727704 0.435704 0.075 Uiso 1 1 calc R U . . .
H40B H 0.950477 0.787762 0.465396 0.075 Uiso 1 1 calc R U . . .
H40C H 0.976656 0.763799 0.372527 0.075 Uiso 1 1 calc R U . . .
C41 C 0.8062(4) 0.87217(16) 0.3853(3) 0.0689(13) Uani 1 1 d . . . . .
H41A H 0.810483 0.878960 0.448350 0.103 Uiso 1 1 calc R U . . .
H41B H 0.743049 0.890123 0.357514 0.103 Uiso 1 1 calc R U . . .
H41C H 0.869231 0.887173 0.360943 0.103 Uiso 1 1 calc R U . . .
C42 C 0.4662(3) 0.68140(14) 0.4649(2) 0.0393(8) Uani 1 1 d . . . . .
H42A H 0.421854 0.653455 0.432475 0.047 Uiso 1 1 calc R U . . .
H42B H 0.475786 0.668469 0.526149 0.047 Uiso 1 1 calc R U . . .
C43 C 0.4466(3) 0.79420(17) 0.5491(3) 0.0586(11) Uani 1 1 d . . . . .
H43A H 0.452122 0.776824 0.606874 0.088 Uiso 1 1 calc R U . . .
H43B H 0.402305 0.827200 0.550345 0.088 Uiso 1 1 calc R U . . .
H43C H 0.517242 0.804547 0.533409 0.088 Uiso 1 1 calc R U . . .
C44 C 0.3721(4) 0.7786(2) 0.3568(3) 0.0730(14) Uani 1 1 d . . . . .
H44A H 0.341532 0.752599 0.312933 0.109 Uiso 1 1 calc R U . . .
H44B H 0.441888 0.790374 0.340936 0.109 Uiso 1 1 calc R U . . .
H44C H 0.325834 0.810798 0.359075 0.109 Uiso 1 1 calc R U . . .
C45 C 0.2468(3) 0.7318(2) 0.4955(3) 0.0664(13) Uani 1 1 d . . . . .
H45A H 0.248663 0.712076 0.551279 0.100 Uiso 1 1 calc R U . . .
H45B H 0.208859 0.709623 0.449826 0.100 Uiso 1 1 calc R U . . .
H45C H 0.210581 0.767142 0.500820 0.100 Uiso 1 1 calc R U . . .
C1S C 0.9062(9) 0.5103(5) -0.0375(8) 0.173(9) Uani 0.5 1 d DG U P A -1
C2S C 0.9566(11) 0.4606(5) -0.0169(8) 0.122(5) Uani 0.5 1 d DG U P A -1
H2SA H 0.920117 0.426867 -0.027813 0.147 Uiso 0.5 1 calc R U P A -1
C3S C 1.0604(11) 0.4604(7) 0.0197(9) 0.185(9) Uani 0.5 1 d G U P A -1
H3SA H 1.094791 0.426388 0.033787 0.222 Uiso 0.5 1 calc R U P A -1
C4S C 1.1138(9) 0.5098(9) 0.0357(11) 0.143(7) Uani 0.5 1 d G U P A -1
H4SA H 1.184680 0.509579 0.060699 0.172 Uiso 0.5 1 calc R U P A -1
C5S C 1.0634(12) 0.5595(7) 0.0151(12) 0.32(2) Uani 0.5 1 d G U P A -1
H5SA H 1.099894 0.593248 0.026012 0.388 Uiso 0.5 1 calc R U P A -1
C6S C 0.9596(12) 0.5598(5) -0.0215(10) 0.172(9) Uani 0.5 1 d DG U P A -1
H6SA H 0.925220 0.593728 -0.035588 0.206 Uiso 0.5 1 calc R U P A -1
C7S C 0.7911(10) 0.5113(7) -0.0782(8) 0.185(8) Uani 0.5 1 d D U P A -1
H7SA H 0.768603 0.549556 -0.088324 0.277 Uiso 0.5 1 calc R U P A -1
H7SB H 0.786552 0.491387 -0.133861 0.277 Uiso 0.5 1 calc R U P A -1
H7SC H 0.745046 0.493620 -0.038297 0.277 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 N3 2.205(3) . ?
Sc1 C38 2.226(3) . ?
Sc1 N2 2.237(3) . ?
Sc1 C42 2.245(3) . ?
Sc1 N1 2.249(3) . ?
Sc1 C9 2.741(3) . ?
P1 N3 1.623(3) . ?
P1 C19 1.799(3) . ?
P1 C26 1.799(3) . ?
P1 C20 1.806(3) . ?
Si1 C38 1.835(3) . ?
Si1 C39 1.861(4) . ?
Si1 C40 1.873(4) . ?
Si1 C41 1.881(4) . ?
Si2 C42 1.841(4) . ?
Si2 C44 1.869(4) . ?
Si2 C43 1.879(4) . ?
Si2 C45 1.879(4) . ?
N1 C9 1.318(4) . ?
N1 C1 1.427(4) . ?
N2 C9 1.361(4) . ?
N2 C14 1.381(4) . ?
N3 C32 1.436(4) . ?
C1 C6 1.399(5) . ?
C1 C2 1.406(5) . ?
C2 C3 1.382(5) . ?
C2 C7 1.503(5) . ?
C3 C4 1.382(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.384(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.384(5) . ?
C5 H5A 0.9500 . ?
C6 C8 1.509(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.558(5) . ?
C10 C13 1.529(5) . ?
C10 C11 1.537(5) . ?
C10 C12 1.547(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.401(5) . ?
C14 C19 1.411(5) . ?
C15 C16 1.376(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.379(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.390(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.389(4) . ?
C18 H18A 0.9500 . ?
C20 C25 1.389(4) . ?
C20 C21 1.396(4) . ?
C21 C22 1.382(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.369(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.376(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.384(5) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 C31 1.392(5) . ?
C26 C27 1.399(5) . ?
C27 C28 1.378(5) . ?
C27 H27A 0.9500 . ?
C28 C29 1.370(5) . ?
C28 H28A 0.9500 . ?
C29 C30 1.382(6) . ?
C29 H29A 0.9500 . ?
C30 C31 1.380(5) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 C37 1.389(5) . ?
C32 C33 1.393(5) . ?
C33 C34 1.374(5) . ?
C33 H33A 0.9500 . ?
C34 C35 1.374(6) . ?
C34 H34A 0.9500 . ?
C35 C36 1.376(5) . ?
C35 H35A 0.9500 . ?
C36 C37 1.386(5) . ?
C36 H36A 0.9500 . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S C7S 1.543(5) . ?
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 . ?

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
N3 Sc1 C38 110.21(12) . . ?
N3 Sc1 N2 81.44(10) . . ?
C38 Sc1 N2 109.71(12) . . ?
N3 Sc1 C42 100.71(12) . . ?
C38 Sc1 C42 105.72(13) . . ?
N2 Sc1 C42 141.26(12) . . ?
N3 Sc1 N1 126.28(10) . . ?
C38 Sc1 N1 115.58(12) . . ?
N2 Sc1 N1 58.08(10) . . ?
C42 Sc1 N1 92.69(12) . . ?
N3 Sc1 C9 105.42(10) . . ?
C38 Sc1 C9 115.63(12) . . ?
N2 Sc1 C9 29.58(9) . . ?
C42 Sc1 C9 118.03(12) . . ?
N1 Sc1 C9 28.51(9) . . ?
N3 P1 C19 111.38(14) . . ?
N3 P1 C26 110.23(15) . . ?
C19 P1 C26 107.70(15) . . ?
N3 P1 C20 113.96(15) . . ?
C19 P1 C20 105.21(15) . . ?
C26 P1 C20 108.05(15) . . ?
C38 Si1 C39 110.00(18) . . ?
C38 Si1 C40 111.75(17) . . ?
C39 Si1 C40 108.57(19) . . ?
C38 Si1 C41 113.13(19) . . ?
C39 Si1 C41 106.3(2) . . ?
C40 Si1 C41 106.8(2) . . ?
C42 Si2 C44 111.78(19) . . ?
C42 Si2 C43 109.99(18) . . ?
C44 Si2 C43 109.1(2) . . ?
C42 Si2 C45 113.58(19) . . ?
C44 Si2 C45 105.6(2) . . ?
C43 Si2 C45 106.53(19) . . ?
C9 N1 C1 129.7(3) . . ?
C9 N1 Sc1 96.9(2) . . ?
C1 N1 Sc1 133.3(2) . . ?
C9 N2 C14 132.3(3) . . ?
C9 N2 Sc1 96.17(19) . . ?
C14 N2 Sc1 125.6(2) . . ?
C32 N3 P1 119.2(2) . . ?
C32 N3 Sc1 118.21(19) . . ?
P1 N3 Sc1 121.09(15) . . ?
C6 C1 C2 120.3(3) . . ?
C6 C1 N1 118.0(3) . . ?
C2 C1 N1 121.0(3) . . ?
C3 C2 C1 118.4(3) . . ?
C3 C2 C7 119.0(3) . . ?
C1 C2 C7 122.5(3) . . ?
C4 C3 C2 121.6(4) . . ?
C4 C3 H3A 119.2 . . ?
C2 C3 H3A 119.2 . . ?
C3 C4 C5 119.4(3) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
C6 C5 C4 120.8(4) . . ?
C6 C5 H5A 119.6 . . ?
C4 C5 H5A 119.6 . . ?
C5 C6 C1 119.2(3) . . ?
C5 C6 C8 119.6(3) . . ?
C1 C6 C8 121.1(3) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 N2 108.8(3) . . ?
N1 C9 C10 126.0(3) . . ?
N2 C9 C10 124.9(3) . . ?
N1 C9 Sc1 54.55(17) . . ?
N2 C9 Sc1 54.25(16) . . ?
C10 C9 Sc1 176.1(2) . . ?
C13 C10 C11 110.1(3) . . ?
C13 C10 C12 108.8(3) . . ?
C11 C10 C12 105.6(3) . . ?
C13 C10 C9 110.0(3) . . ?
C11 C10 C9 112.1(3) . . ?
C12 C10 C9 110.0(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C15 126.5(3) . . ?
N2 C14 C19 115.7(3) . . ?
C15 C14 C19 117.3(3) . . ?
C16 C15 C14 120.7(3) . . ?
C16 C15 H15A 119.6 . . ?
C14 C15 H15A 119.6 . . ?
C15 C16 C17 121.9(3) . . ?
C15 C16 H16A 119.1 . . ?
C17 C16 H16A 119.1 . . ?
C16 C17 C18 118.6(3) . . ?
C16 C17 H17A 120.7 . . ?
C18 C17 H17A 120.7 . . ?
C19 C18 C17 120.4(3) . . ?
C19 C18 H18A 119.8 . . ?
C17 C18 H18A 119.8 . . ?
C18 C19 C14 121.1(3) . . ?
C18 C19 P1 122.7(3) . . ?
C14 C19 P1 116.1(2) . . ?
C25 C20 C21 119.3(3) . . ?
C25 C20 P1 119.9(2) . . ?
C21 C20 P1 120.8(3) . . ?
C22 C21 C20 119.9(3) . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H22A 119.7 . . ?
C21 C22 H22A 119.7 . . ?
C22 C23 C24 119.7(3) . . ?
C22 C23 H23A 120.1 . . ?
C24 C23 H23A 120.1 . . ?
C23 C24 C25 120.8(3) . . ?
C23 C24 H24A 119.6 . . ?
C25 C24 H24A 119.6 . . ?
C24 C25 C20 119.6(3) . . ?
C24 C25 H25A 120.2 . . ?
C20 C25 H25A 120.2 . . ?
C31 C26 C27 118.3(3) . . ?
C31 C26 P1 118.2(3) . . ?
C27 C26 P1 123.4(3) . . ?
C28 C27 C26 120.4(3) . . ?
C28 C27 H27A 119.8 . . ?
C26 C27 H27A 119.8 . . ?
C29 C28 C27 120.4(4) . . ?
C29 C28 H28A 119.8 . . ?
C27 C28 H28A 119.8 . . ?
C28 C29 C30 120.4(4) . . ?
C28 C29 H29A 119.8 . . ?
C30 C29 H29A 119.8 . . ?
C31 C30 C29 119.5(4) . . ?
C31 C30 H30A 120.2 . . ?
C29 C30 H30A 120.2 . . ?
C30 C31 C26 121.0(4) . . ?
C30 C31 H31A 119.5 . . ?
C26 C31 H31A 119.5 . . ?
C37 C32 C33 117.6(3) . . ?
C37 C32 N3 123.9(3) . . ?
C33 C32 N3 118.5(3) . . ?
C34 C33 C32 120.8(4) . . ?
C34 C33 H33A 119.6 . . ?
C32 C33 H33A 119.6 . . ?
C35 C34 C33 120.9(4) . . ?
C35 C34 H34A 119.5 . . ?
C33 C34 H34A 119.5 . . ?
C34 C35 C36 119.4(4) . . ?
C34 C35 H35A 120.3 . . ?
C36 C35 H35A 120.3 . . ?
C35 C36 C37 119.9(4) . . ?
C35 C36 H36A 120.1 . . ?
C37 C36 H36A 120.1 . . ?
C36 C37 C32 121.3(3) . . ?
C36 C37 H37A 119.3 . . ?
C32 C37 H37A 119.3 . . ?
Si1 C38 Sc1 133.47(18) . . ?
Si1 C38 H38A 103.8 . . ?
Sc1 C38 H38A 103.8 . . ?
Si1 C38 H38B 103.8 . . ?
Sc1 C38 H38B 103.8 . . ?
H38A C38 H38B 105.4 . . ?
Si1 C39 H39A 109.5 . . ?
Si1 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si1 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si1 C40 H40A 109.5 . . ?
Si1 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si1 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si1 C41 H41A 109.5 . . ?
Si1 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si1 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si2 C42 Sc1 124.24(18) . . ?
Si2 C42 H42A 106.3 . . ?
Sc1 C42 H42A 106.3 . . ?
Si2 C42 H42B 106.3 . . ?
Sc1 C42 H42B 106.3 . . ?
H42A C42 H42B 106.4 . . ?
Si2 C43 H43A 109.5 . . ?
Si2 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si2 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si2 C44 H44A 109.5 . . ?
Si2 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si2 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si2 C45 H45A 109.5 . . ?
Si2 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Si2 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S C7S 120.6(4) . . ?
C6S C1S C7S 119.4(4) . . ?
C3S C2S C1S 120.0 . . ?
C3S C2S H2SA 120.0 . . ?
C1S C2S H2SA 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C2S C3S H3SA 120.0 . . ?
C4S 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 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 . . ?

_refine_diff_density_max         0.444
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.063



