# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_1-am
_database_code_depnum_ccdc_archive 'CCDC 1972559'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2020-03-31 deposited with the CCDC.	2020-04-29 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         'C20 H26 N2 O'
_chemical_formula_sum            'C20 H26 N2 O'
_chemical_formula_weight         310.43

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'

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

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

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

_cell_length_a                   13.0115(8)
_cell_length_b                   17.0106(11)
_cell_length_c                   7.8719(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.093(2)
_cell_angle_gamma                90
_cell_volume                     1739.78(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3762
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      29.23

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_F_000             672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.280
_exptl_absorpt_coefficient_mu    0.073
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_process_details   SADABS
_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  'Bruker Smart Apex (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12722
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         1.972
_diffrn_reflns_theta_max         28.736
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4499
_reflns_number_gt                3637
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       Smart
_computing_cell_refinement       'Saint 6.45a'
_computing_data_reduction        'Saint 6.45a'
_computing_structure_solution    'SHELXT 2014/5'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_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)+(0.0693P)²+0.4435P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4499
_refine_ls_number_parameters     218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0507
_refine_ls_wR_factor_ref         0.1366
_refine_ls_wR_factor_gt          0.1272
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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
N1 N 0.81278(8) 0.16026(6) 0.71872(14) 0.0269(2) Uani 1 1 d . . . . .
H1A H 0.7933(12) 0.2075(10) 0.688(2) 0.034(4) Uiso 1 1 d . . . . .
C1 C 0.74407(9) 0.09995(7) 0.68903(15) 0.0233(2) Uani 1 1 d . . . . .
O1 O 0.88585(7) 0.29609(5) 0.80176(14) 0.0373(2) Uani 1 1 d . . . . .
N2 N 0.77045(8) 0.03111(6) 0.73970(13) 0.0257(2) Uani 1 1 d . . . . .
C2 C 0.64082(9) 0.12587(7) 0.59663(16) 0.0255(3) Uani 1 1 d . . . . .
C3 C 0.55217(10) 0.10864(8) 0.71138(19) 0.0341(3) Uani 1 1 d . . . . .
H3A H 0.487240 0.126450 0.655259 0.051 Uiso 1 1 calc R U . . .
H3B H 0.563942 0.136468 0.819689 0.051 Uiso 1 1 calc R U . . .
H3C H 0.548582 0.051963 0.732638 0.051 Uiso 1 1 calc R U . . .
C4 C 0.62364(11) 0.08033(9) 0.42971(18) 0.0371(3) Uani 1 1 d . . . . .
H4A H 0.557957 0.096215 0.373196 0.056 Uiso 1 1 calc R U . . .
H4B H 0.622234 0.023831 0.453815 0.056 Uiso 1 1 calc R U . . .
H4C H 0.679753 0.091800 0.355289 0.056 Uiso 1 1 calc R U . . .
C5 C 0.63728(11) 0.21400(8) 0.55290(18) 0.0331(3) Uani 1 1 d . . . . .
H5A H 0.572059 0.226196 0.490372 0.050 Uiso 1 1 calc R U . . .
H5B H 0.694692 0.227069 0.482379 0.050 Uiso 1 1 calc R U . . .
H5C H 0.642835 0.244881 0.658095 0.050 Uiso 1 1 calc R U . . .
C6 C 0.91011(9) 0.15978(7) 0.80649(15) 0.0255(3) Uani 1 1 d . . . . .
C7 C 0.96960(10) 0.09402(8) 0.84663(17) 0.0291(3) Uani 1 1 d . . . . .
H7A H 0.944858 0.043154 0.815889 0.035 Uiso 1 1 calc R U . . .
C8 C 1.06594(10) 0.10248(8) 0.93229(18) 0.0337(3) Uani 1 1 d . . . . .
H8A H 1.106324 0.057292 0.960115 0.040 Uiso 1 1 calc R U . . .
C9 C 1.10252(10) 0.17613(9) 0.97650(19) 0.0378(3) Uani 1 1 d . . . . .
H9A H 1.167761 0.181429 1.035594 0.045 Uiso 1 1 calc R U . . .
C10 C 1.04468(11) 0.24248(9) 0.93526(19) 0.0371(3) Uani 1 1 d . . . . .
H10A H 1.070352 0.293160 0.965396 0.045 Uiso 1 1 calc R U . . .
C11 C 0.94936(10) 0.23472(7) 0.85000(17) 0.0288(3) Uani 1 1 d . . . . .
C12 C 0.92588(12) 0.37403(8) 0.8223(2) 0.0395(3) Uani 1 1 d . . . . .
H12A H 0.877087 0.411654 0.768933 0.059 Uiso 1 1 calc R U . . .
H12B H 0.991817 0.377793 0.768302 0.059 Uiso 1 1 calc R U . . .
H12C H 0.936145 0.386044 0.943805 0.059 Uiso 1 1 calc R U . . .
C13 C 0.71587(9) -0.03978(7) 0.73143(15) 0.0236(2) Uani 1 1 d . . . . .
C14 C 0.66044(9) -0.06429(8) 0.87100(16) 0.0275(3) Uani 1 1 d . . . . .
C15 C 0.61612(10) -0.13876(8) 0.86789(18) 0.0327(3) Uani 1 1 d . . . . .
H15A H 0.577039 -0.154934 0.960227 0.039 Uiso 1 1 calc R U . . .
C16 C 0.62769(10) -0.18983(8) 0.73324(19) 0.0348(3) Uani 1 1 d . . . . .
H16A H 0.595341 -0.239916 0.731707 0.042 Uiso 1 1 calc R U . . .
C17 C 0.68705(10) -0.16700(7) 0.60069(18) 0.0319(3) Uani 1 1 d . . . . .
H17A H 0.696747 -0.202560 0.509881 0.038 Uiso 1 1 calc R U . . .
C18 C 0.73267(9) -0.09309(7) 0.59800(16) 0.0262(3) Uani 1 1 d . . . . .
C19 C 0.65443(11) -0.01286(9) 1.02595(17) 0.0363(3) Uani 1 1 d . . . . .
H19A H 0.644721 -0.045780 1.125991 0.054 Uiso 1 1 calc R U . . .
H19B H 0.596260 0.023451 1.009638 0.054 Uiso 1 1 calc R U . . .
H19C H 0.718403 0.017205 1.043031 0.054 Uiso 1 1 calc R U . . .
C20 C 0.80296(11) -0.07159(8) 0.46014(17) 0.0338(3) Uani 1 1 d . . . . .
H20A H 0.809689 -0.116477 0.383497 0.051 Uiso 1 1 calc R U . . .
H20B H 0.870851 -0.057595 0.511220 0.051 Uiso 1 1 calc R U . . .
H20C H 0.774203 -0.026670 0.395743 0.051 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
N1 C1 1.3724(15) . ?
N1 C6 1.4096(16) . ?
N1 H1A 0.874(17) . ?
C1 N2 1.2781(16) . ?
C1 C2 1.5566(16) . ?
O1 C11 1.3722(16) . ?
O1 C12 1.4304(16) . ?
N2 C13 1.3992(15) . ?
C2 C3 1.5313(18) . ?
C2 C4 1.5313(18) . ?
C2 C5 1.5383(18) . ?
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 1.3871(17) . ?
C6 C11 1.4086(17) . ?
C7 C8 1.3984(18) . ?
C7 H7A 0.9500 . ?
C8 C9 1.378(2) . ?
C8 H8A 0.9500 . ?
C9 C10 1.385(2) . ?
C9 H9A 0.9500 . ?
C10 C11 1.3843(18) . ?
C10 H10A 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.4095(17) . ?
C13 C18 1.4135(17) . ?
C14 C15 1.3915(18) . ?
C14 C19 1.5065(18) . ?
C15 C16 1.385(2) . ?
C15 H15A 0.9500 . ?
C16 C17 1.387(2) . ?
C16 H16A 0.9500 . ?
C17 C18 1.3911(18) . ?
C17 H17A 0.9500 . ?
C18 C20 1.5016(18) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
C1 N1 C6 129.71(11) . . ?
C1 N1 H1A 117.7(10) . . ?
C6 N1 H1A 112.4(10) . . ?
N2 C1 N1 118.05(11) . . ?
N2 C1 C2 128.01(11) . . ?
N1 C1 C2 113.94(10) . . ?
C11 O1 C12 117.63(11) . . ?
C1 N2 C13 130.40(10) . . ?
C3 C2 C4 109.25(11) . . ?
C3 C2 C5 107.71(10) . . ?
C4 C2 C5 107.44(11) . . ?
C3 C2 C1 109.20(10) . . ?
C4 C2 C1 109.88(10) . . ?
C5 C2 C1 113.28(10) . . ?
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 118.94(11) . . ?
C7 C6 N1 126.29(11) . . ?
C11 C6 N1 114.73(11) . . ?
C6 C7 C8 120.10(12) . . ?
C6 C7 H7A 119.9 . . ?
C8 C7 H7A 119.9 . . ?
C9 C8 C7 120.24(13) . . ?
C9 C8 H8A 119.9 . . ?
C7 C8 H8A 119.9 . . ?
C8 C9 C10 120.37(12) . . ?
C8 C9 H9A 119.8 . . ?
C10 C9 H9A 119.8 . . ?
C11 C10 C9 119.80(13) . . ?
C11 C10 H10A 120.1 . . ?
C9 C10 H10A 120.1 . . ?
O1 C11 C10 124.88(12) . . ?
O1 C11 C6 114.59(11) . . ?
C10 C11 C6 120.52(12) . . ?
O1 C12 H12A 109.5 . . ?
O1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C14 119.89(11) . . ?
N2 C13 C18 119.28(11) . . ?
C14 C13 C18 119.71(11) . . ?
C15 C14 C13 118.98(12) . . ?
C15 C14 C19 120.22(12) . . ?
C13 C14 C19 120.69(12) . . ?
C16 C15 C14 121.50(12) . . ?
C16 C15 H15A 119.2 . . ?
C14 C15 H15A 119.2 . . ?
C15 C16 C17 119.22(12) . . ?
C15 C16 H16A 120.4 . . ?
C17 C16 H16A 120.4 . . ?
C16 C17 C18 121.34(12) . . ?
C16 C17 H17A 119.3 . . ?
C18 C17 H17A 119.3 . . ?
C17 C18 C13 119.03(12) . . ?
C17 C18 C20 120.54(12) . . ?
C13 C18 C20 120.36(11) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

_refine_diff_density_max         0.311
_refine_diff_density_min         -0.160
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_2-yamdome2nsi
_database_code_depnum_ccdc_archive 'CCDC 1972560'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2020-03-31 deposited with the CCDC.	2020-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H68 N5 O2 Si2 Y'
_chemical_formula_sum            'C46 H68 N5 O2 Si2 Y'
_chemical_formula_weight         868.14

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

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

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

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

_cell_length_a                   20.9092(9)
_cell_length_b                   11.5943(5)
_cell_length_c                   20.5513(9)
_cell_angle_alpha                90
_cell_angle_beta                 114.9940(10)
_cell_angle_gamma                90
_cell_volume                     4515.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9706
_cell_measurement_theta_min      3.42
_cell_measurement_theta_max      30.06

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_F_000             1848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.387
_shelx_estimated_absorpt_T_min   0.607
_shelx_estimated_absorpt_T_max   0.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_T_max  0.715
_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 tube'
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48428
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.330
_diffrn_reflns_theta_max         30.111
_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             6628
_reflns_number_gt                6233
_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 2016.9'
_computing_cell_refinement       'SAINT 8.37a'
_computing_data_reduction        'SAINT 8.37a'
_computing_structure_solution    'SHELXT 2014/5'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_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)+(0.0417P)²+3.0553P] 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         6628
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0261
_refine_ls_wR_factor_ref         0.0710
_refine_ls_wR_factor_gt          0.0692
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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 0.500000 0.66412(2) 0.250000 0.01019(5) Uani 1 2 d S T P . .
N1 N 0.58805(5) 0.78358(8) 0.33287(5) 0.01398(17) Uani 1 1 d . . . . .
N2 N 0.49307(5) 0.76154(8) 0.35147(5) 0.01314(17) Uani 1 1 d . . . . .
O1 O 0.62565(4) 0.62893(7) 0.26707(4) 0.01418(15) Uani 1 1 d . . . . .
C1 C 0.55739(6) 0.80809(9) 0.37726(6) 0.01229(19) Uani 1 1 d . . . . .
C2 C 0.59376(6) 0.87199(10) 0.44981(6) 0.0156(2) Uani 1 1 d . . . . .
C3 C 0.55415(7) 0.86266(14) 0.49786(7) 0.0249(3) Uani 1 1 d . . . . .
H3A H 0.581599 0.900748 0.543886 0.037 Uiso 1 1 calc R U . . .
H3B H 0.547613 0.781181 0.506225 0.037 Uiso 1 1 calc R U . . .
H3C H 0.507976 0.900088 0.474098 0.037 Uiso 1 1 calc R U . . .
C4 C 0.60132(8) 1.00184(11) 0.43696(7) 0.0257(3) Uani 1 1 d . . . . .
H4A H 0.646861 1.029988 0.472611 0.039 Uiso 1 1 calc R U . . .
H4B H 0.563078 1.044931 0.441469 0.039 Uiso 1 1 calc R U . . .
H4C H 0.598825 1.012790 0.388656 0.039 Uiso 1 1 calc R U . . .
C5 C 0.66581(7) 0.81401(12) 0.49319(6) 0.0212(2) Uani 1 1 d . . . . .
H5A H 0.689423 0.852270 0.539861 0.032 Uiso 1 1 calc R U . . .
H5B H 0.695172 0.820558 0.466731 0.032 Uiso 1 1 calc R U . . .
H5C H 0.658592 0.732381 0.500517 0.032 Uiso 1 1 calc R U . . .
C6 C 0.65531(6) 0.79980(10) 0.33573(6) 0.0150(2) Uani 1 1 d . . . . .
C7 C 0.70206(7) 0.89257(12) 0.36393(7) 0.0224(2) Uani 1 1 d . . . . .
H7A H 0.689634 0.953631 0.387209 0.027 Uiso 1 1 calc R U . . .
C8 C 0.76607(7) 0.89724(13) 0.35861(7) 0.0254(3) Uani 1 1 d . . . . .
H8A H 0.797030 0.960388 0.379151 0.031 Uiso 1 1 calc R U . . .
C9 C 0.78529(7) 0.81129(13) 0.32386(7) 0.0231(2) Uani 1 1 d . . . . .
H9A H 0.829529 0.814442 0.321211 0.028 Uiso 1 1 calc R U . . .
C10 C 0.73909(6) 0.71980(11) 0.29268(6) 0.0186(2) Uani 1 1 d . . . . .
H10A H 0.751219 0.660844 0.267805 0.022 Uiso 1 1 calc R U . . .
C11 C 0.67529(6) 0.71558(10) 0.29828(6) 0.0144(2) Uani 1 1 d . . . . .
C12 C 0.65019(6) 0.53038(10) 0.24163(7) 0.0184(2) Uani 1 1 d . . . . .
H12A H 0.691754 0.497778 0.281100 0.028 Uiso 1 1 calc R U . . .
H12B H 0.662768 0.554086 0.202759 0.028 Uiso 1 1 calc R U . . .
H12C H 0.612770 0.472138 0.223700 0.028 Uiso 1 1 calc R U . . .
C13 C 0.43630(6) 0.79153(10) 0.36824(6) 0.01302(19) Uani 1 1 d . . . . .
C14 C 0.41126(6) 0.71152(10) 0.40355(6) 0.0153(2) Uani 1 1 d . . . . .
C15 C 0.35104(7) 0.73736(11) 0.41390(6) 0.0198(2) Uani 1 1 d . . . . .
H15A H 0.333996 0.683249 0.437523 0.024 Uiso 1 1 calc R U . . .
C16 C 0.31566(7) 0.84123(11) 0.39008(7) 0.0220(2) Uani 1 1 d . . . . .
H16A H 0.274838 0.858360 0.397554 0.026 Uiso 1 1 calc R U . . .
C17 C 0.34049(6) 0.91937(11) 0.35541(7) 0.0198(2) Uani 1 1 d . . . . .
H17A H 0.316410 0.990554 0.339506 0.024 Uiso 1 1 calc R U . . .
C18 C 0.40006(6) 0.89643(10) 0.34313(6) 0.0153(2) Uani 1 1 d . . . . .
C19 C 0.45048(7) 0.60094(10) 0.43212(7) 0.0200(2) Uani 1 1 d . . . . .
H19A H 0.421082 0.548697 0.445372 0.030 Uiso 1 1 calc R U . . .
H19B H 0.494308 0.617320 0.474526 0.030 Uiso 1 1 calc R U . . .
H19C H 0.461658 0.564630 0.395117 0.030 Uiso 1 1 calc R U . . .
C20 C 0.42413(7) 0.98427(11) 0.30434(7) 0.0217(2) Uani 1 1 d . . . . .
H20A H 0.384038 1.032449 0.274133 0.033 Uiso 1 1 calc R U . . .
H20B H 0.443122 0.944655 0.274193 0.033 Uiso 1 1 calc R U . . .
H20C H 0.460897 1.032888 0.339430 0.033 Uiso 1 1 calc R U . . .
N3 N 0.500000 0.46338(11) 0.250000 0.0135(2) Uani 1 2 d S T P . .
Si1 Si 0.45007(2) 0.39017(3) 0.17215(2) 0.01508(7) Uani 1 1 d . . . . .
C21 C 0.39343(7) 0.27057(11) 0.18178(7) 0.0236(3) Uani 1 1 d . . . . .
H21A H 0.423685 0.207660 0.210144 0.035 Uiso 1 1 calc R U . . .
H21B H 0.361869 0.241728 0.134123 0.035 Uiso 1 1 calc R U . . .
H21C H 0.365339 0.300233 0.206071 0.035 Uiso 1 1 calc R U . . .
C22 C 0.38891(7) 0.49185(11) 0.10188(7) 0.0211(2) Uani 1 1 d . . . . .
H22A H 0.415801 0.558105 0.097263 0.032 Uiso 1 1 calc R U . . .
H22B H 0.352228 0.518697 0.116116 0.032 Uiso 1 1 calc R U . . .
H22C H 0.366891 0.451626 0.055717 0.032 Uiso 1 1 calc R U . . .
C23 C 0.50311(7) 0.31518(11) 0.12982(7) 0.0208(2) Uani 1 1 d . . . . .
H23A H 0.531854 0.372002 0.118859 0.031 Uiso 1 1 calc R U . . .
H23B H 0.471057 0.277092 0.085402 0.031 Uiso 1 1 calc R U . . .
H23C H 0.533971 0.257488 0.163199 0.031 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 N3 2.3275(13) . ?
Y1 N1 2.3577(10) . ?
Y1 N1 2.3577(9) 2_655 ?
Y1 N2 2.4290(9) 2_655 ?
Y1 N2 2.4291(9) . ?
Y1 O1 2.5325(8) . ?
Y1 O1 2.5325(8) 2_655 ?
N1 C1 1.3485(14) . ?
N1 C6 1.3951(14) . ?
N2 C1 1.3335(14) . ?
N2 C13 1.4124(14) . ?
O1 C11 1.3912(14) . ?
O1 C12 1.4383(14) . ?
C1 C2 1.5468(15) . ?
C2 C3 1.5375(17) . ?
C2 C5 1.5432(17) . ?
C2 C4 1.5481(18) . ?
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 1.4034(16) . ?
C6 C11 1.4114(16) . ?
C7 C8 1.3892(18) . ?
C7 H7A 0.9500 . ?
C8 C9 1.381(2) . ?
C8 H8A 0.9500 . ?
C9 C10 1.3949(18) . ?
C9 H9A 0.9500 . ?
C10 C11 1.3874(15) . ?
C10 H10A 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.4079(16) . ?
C13 C18 1.4104(15) . ?
C14 C15 1.3952(16) . ?
C14 C19 1.5015(17) . ?
C15 C16 1.3896(18) . ?
C15 H15A 0.9500 . ?
C16 C17 1.3823(19) . ?
C16 H16A 0.9500 . ?
C17 C18 1.3968(16) . ?
C17 H17A 0.9500 . ?
C18 C20 1.5050(17) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
N3 Si1 1.7201(7) 2_655 ?
N3 Si1 1.7201(7) . ?
Si1 C22 1.8841(13) . ?
Si1 C23 1.8862(13) . ?
Si1 C21 1.8874(13) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

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 Y1 N1 125.98(2) . . ?
N3 Y1 N1 125.98(2) . 2_655 ?
N1 Y1 N1 108.05(5) . 2_655 ?
N3 Y1 N2 117.71(2) . 2_655 ?
N1 Y1 N2 92.02(3) . 2_655 ?
N1 Y1 N2 54.43(3) 2_655 2_655 ?
N3 Y1 N2 117.71(2) . . ?
N1 Y1 N2 54.43(3) . . ?
N1 Y1 N2 92.02(3) 2_655 . ?
N2 Y1 N2 124.58(5) 2_655 . ?
N3 Y1 O1 80.729(19) . . ?
N1 Y1 O1 63.05(3) . . ?
N1 Y1 O1 129.98(3) 2_655 . ?
N2 Y1 O1 76.06(3) 2_655 . ?
N2 Y1 O1 113.00(3) . . ?
N3 Y1 O1 80.728(19) . 2_655 ?
N1 Y1 O1 129.98(3) . 2_655 ?
N1 Y1 O1 63.05(3) 2_655 2_655 ?
N2 Y1 O1 112.99(3) 2_655 2_655 ?
N2 Y1 O1 76.07(3) . 2_655 ?
O1 Y1 O1 161.46(4) . 2_655 ?
C1 N1 C6 134.59(10) . . ?
C1 N1 Y1 99.38(7) . . ?
C6 N1 Y1 125.11(7) . . ?
C1 N2 C13 127.87(9) . . ?
C1 N2 Y1 96.52(7) . . ?
C13 N2 Y1 133.25(7) . . ?
C11 O1 C12 115.47(9) . . ?
C11 O1 Y1 118.41(7) . . ?
C12 O1 Y1 125.88(7) . . ?
N2 C1 N1 109.50(9) . . ?
N2 C1 C2 125.41(10) . . ?
N1 C1 C2 124.92(10) . . ?
N2 C1 Y1 56.30(5) . . ?
N1 C1 Y1 53.32(6) . . ?
C2 C1 Y1 172.94(8) . . ?
C3 C2 C5 104.94(10) . . ?
C3 C2 C1 113.99(10) . . ?
C5 C2 C1 108.09(9) . . ?
C3 C2 C4 107.44(11) . . ?
C5 C2 C4 112.15(10) . . ?
C1 C2 C4 110.20(9) . . ?
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 . . ?
N1 C6 C7 129.38(11) . . ?
N1 C6 C11 114.15(10) . . ?
C7 C6 C11 116.13(10) . . ?
C8 C7 C6 121.56(12) . . ?
C8 C7 H7A 119.2 . . ?
C6 C7 H7A 119.2 . . ?
C9 C8 C7 120.88(12) . . ?
C9 C8 H8A 119.6 . . ?
C7 C8 H8A 119.6 . . ?
C8 C9 C10 119.33(12) . . ?
C8 C9 H9A 120.3 . . ?
C10 C9 H9A 120.3 . . ?
C11 C10 C9 119.49(12) . . ?
C11 C10 H10A 120.3 . . ?
C9 C10 H10A 120.3 . . ?
C10 C11 O1 122.92(11) . . ?
C10 C11 C6 122.50(11) . . ?
O1 C11 C6 114.58(9) . . ?
O1 C12 H12A 109.5 . . ?
O1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 119.83(10) . . ?
C14 C13 N2 119.84(10) . . ?
C18 C13 N2 119.99(10) . . ?
C15 C14 C13 119.55(11) . . ?
C15 C14 C19 120.18(11) . . ?
C13 C14 C19 120.23(10) . . ?
C16 C15 C14 120.84(12) . . ?
C16 C15 H15A 119.6 . . ?
C14 C15 H15A 119.6 . . ?
C17 C16 C15 119.32(11) . . ?
C17 C16 H16A 120.3 . . ?
C15 C16 H16A 120.3 . . ?
C16 C17 C18 121.74(11) . . ?
C16 C17 H17A 119.1 . . ?
C18 C17 H17A 119.1 . . ?
C17 C18 C13 118.70(11) . . ?
C17 C18 C20 119.35(11) . . ?
C13 C18 C20 121.95(10) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 N3 Si1 120.86(8) 2_655 . ?
Si1 N3 Y1 119.57(4) 2_655 . ?
Si1 N3 Y1 119.57(4) . . ?
N3 Si1 C22 110.66(6) . . ?
N3 Si1 C23 114.35(5) . . ?
C22 Si1 C23 106.01(6) . . ?
N3 Si1 C21 115.22(5) . . ?
C22 Si1 C21 106.70(6) . . ?
C23 Si1 C21 103.12(6) . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
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 . . ?

_refine_diff_density_max         0.735
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_4-cancno
_database_code_depnum_ccdc_archive 'CCDC 1972562'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2020-03-31 deposited with the CCDC.	2020-04-29 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         'C30 H51 Ca N3 O2 Si2'
_chemical_formula_sum            'C30 H51 Ca N3 O2 Si2'
_chemical_formula_weight         581.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ca Ca 0.2262 0.3064 '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'

_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                   9.0772(2)
_cell_length_b                   9.1571(2)
_cell_length_c                   20.5591(5)
_cell_angle_alpha                87.9950(10)
_cell_angle_beta                 78.0930(10)
_cell_angle_gamma                87.9820(10)
_cell_volume                     1670.41(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9884
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      30.51

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_F_000             632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.289
_shelx_estimated_absorpt_T_min   0.908
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus source'
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40596
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.226
_diffrn_reflns_theta_max         30.051
_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             9771
_reflns_number_gt                7936
_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 8.37a'
_computing_data_reduction        'Saint 8.37a'
_computing_structure_solution    'SHELXT 2014/5'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_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)+(0.0397P)²+0.5249P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9771
_refine_ls_number_parameters     378
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0883
_refine_ls_wR_factor_gt          0.0829
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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
Ca1 Ca 0.41469(2) 0.32760(3) 0.27415(2) 0.01276(5) Uani 1 1 d . . . . .
Si1 Si 0.29877(4) 0.00978(4) 0.37386(2) 0.01495(7) Uani 1 1 d . . . . .
Si2 Si 0.21296(3) 0.31095(4) 0.42598(2) 0.01368(7) Uani 1 1 d . . . . .
O1 O 0.24513(9) 0.21605(10) 0.21525(4) 0.01528(17) Uani 1 1 d . . . . .
O2 O 0.30169(10) 0.54108(11) 0.23244(5) 0.02151(19) Uani 1 1 d . . . . .
N1 N 0.53370(10) 0.25373(11) 0.16540(5) 0.01217(18) Uani 1 1 d . . . . .
N2 N 0.77961(10) 0.22930(12) 0.18111(5) 0.01450(19) Uani 1 1 d . . . . .
N3 N 0.30271(11) 0.19497(11) 0.36732(5) 0.01372(18) Uani 1 1 d . . . . .
C1 C 0.67600(12) 0.19449(13) 0.14905(6) 0.01188(19) Uani 1 1 d . . . . .
C2 C 0.72381(13) 0.06954(14) 0.09957(6) 0.0151(2) Uani 1 1 d . . . . .
C3 C 0.58969(15) -0.01997(17) 0.09111(9) 0.0290(3) Uani 1 1 d . . . . .
H3A H 0.626598 -0.107193 0.065734 0.044 Uiso 1 1 calc R U . . .
H3B H 0.525079 0.039603 0.067218 0.044 Uiso 1 1 calc R U . . .
H3C H 0.531698 -0.049535 0.134961 0.044 Uiso 1 1 calc R U . . .
C4 C 0.81004(16) 0.12684(17) 0.03176(7) 0.0268(3) Uani 1 1 d . . . . .
H4A H 0.852138 0.044104 0.004241 0.040 Uiso 1 1 calc R U . . .
H4B H 0.891872 0.188141 0.038261 0.040 Uiso 1 1 calc R U . . .
H4C H 0.741123 0.184828 0.009500 0.040 Uiso 1 1 calc R U . . .
C5 C 0.83318(16) -0.03515(15) 0.12735(8) 0.0244(3) Uani 1 1 d . . . . .
H5A H 0.862194 -0.116839 0.097361 0.037 Uiso 1 1 calc R U . . .
H5B H 0.783907 -0.072751 0.171393 0.037 Uiso 1 1 calc R U . . .
H5C H 0.923222 0.017338 0.131022 0.037 Uiso 1 1 calc R U . . .
C6 C 0.43512(12) 0.27006(13) 0.12179(6) 0.01167(19) Uani 1 1 d . . . . .
C7 C 0.47326(12) 0.32169(13) 0.05576(6) 0.0137(2) Uani 1 1 d . . . . .
H7A H 0.575404 0.342202 0.037106 0.016 Uiso 1 1 calc R U . . .
C8 C 0.36576(13) 0.34385(14) 0.01662(6) 0.0164(2) Uani 1 1 d . . . . .
H8A H 0.395605 0.377183 -0.028304 0.020 Uiso 1 1 calc R U . . .
C9 C 0.21572(14) 0.31758(15) 0.04283(6) 0.0177(2) Uani 1 1 d . . . . .
H9A H 0.143100 0.330437 0.015652 0.021 Uiso 1 1 calc R U . . .
C10 C 0.17138(12) 0.27217(14) 0.10926(6) 0.0158(2) Uani 1 1 d . . . . .
H10A H 0.068394 0.255302 0.127855 0.019 Uiso 1 1 calc R U . . .
C11 C 0.27941(12) 0.25195(13) 0.14785(6) 0.0128(2) Uani 1 1 d . . . . .
C12 C 0.09507(13) 0.17010(16) 0.24258(7) 0.0205(3) Uani 1 1 d . . . . .
H12A H 0.074322 0.083442 0.219659 0.031 Uiso 1 1 calc R U . . .
H12B H 0.022932 0.249108 0.236657 0.031 Uiso 1 1 calc R U . . .
H12C H 0.085395 0.146338 0.290091 0.031 Uiso 1 1 calc R U . . .
C13 C 0.74301(12) 0.34081(14) 0.22759(6) 0.0147(2) Uani 1 1 d . . . . .
C14 C 0.71717(12) 0.30507(15) 0.29634(6) 0.0176(2) Uani 1 1 d . . . . .
C15 C 0.68387(14) 0.41801(18) 0.34193(7) 0.0232(3) Uani 1 1 d . . . . .
H15 H 0.6655(18) 0.3895(19) 0.3884(9) 0.023(4) Uiso 1 1 d . . . . .
C16 C 0.67803(16) 0.56228(18) 0.32088(8) 0.0272(3) Uani 1 1 d . . . . .
H16 H 0.655(2) 0.639(2) 0.3520(10) 0.034(5) Uiso 1 1 d . . . . .
C17 C 0.70892(16) 0.59767(16) 0.25314(7) 0.0235(3) Uani 1 1 d . . . . .
H17 H 0.712(2) 0.701(2) 0.2361(9) 0.032(5) Uiso 1 1 d . . . . .
C18 C 0.74328(13) 0.48932(15) 0.20608(6) 0.0177(2) Uani 1 1 d . . . . .
C19 C 0.72641(14) 0.14907(16) 0.32127(7) 0.0232(3) Uani 1 1 d . . . . .
H19A H 0.801175 0.139866 0.349525 0.035 Uiso 1 1 calc R U . . .
H19B H 0.756294 0.084827 0.283367 0.035 Uiso 1 1 calc R U . . .
H19C H 0.627787 0.121013 0.347128 0.035 Uiso 1 1 calc R U . . .
C20 C 0.78443(15) 0.52821(15) 0.13310(7) 0.0220(3) Uani 1 1 d . . . . .
H20A H 0.770332 0.633857 0.126409 0.033 Uiso 1 1 calc R U . . .
H20B H 0.719793 0.476318 0.109442 0.033 Uiso 1 1 calc R U . . .
H20C H 0.890017 0.499830 0.115871 0.033 Uiso 1 1 calc R U . . .
C21 C 0.39359(15) -0.07387(16) 0.29302(7) 0.0236(3) Uani 1 1 d . . . . .
H21A H 0.390505 -0.180642 0.297774 0.035 Uiso 1 1 calc R U . . .
H21B H 0.498631 -0.044090 0.281332 0.035 Uiso 1 1 calc R U . . .
H21C H 0.341010 -0.040432 0.257872 0.035 Uiso 1 1 calc R U . . .
C22 C 0.39619(18) -0.07554(16) 0.43832(8) 0.0271(3) Uani 1 1 d . . . . .
H22A H 0.397257 -0.182198 0.435494 0.041 Uiso 1 1 calc R U . . .
H22B H 0.342386 -0.046989 0.482618 0.041 Uiso 1 1 calc R U . . .
H22C H 0.499892 -0.042063 0.430568 0.041 Uiso 1 1 calc R U . . .
C23 C 0.10417(15) -0.06707(16) 0.39555(8) 0.0254(3) Uani 1 1 d . . . . .
H23A H 0.112042 -0.174083 0.397349 0.038 Uiso 1 1 calc R U . . .
H23B H 0.047465 -0.035183 0.361610 0.038 Uiso 1 1 calc R U . . .
H23C H 0.051853 -0.031877 0.438962 0.038 Uiso 1 1 calc R U . . .
C24 C 0.24487(16) 0.27268(17) 0.51219(7) 0.0249(3) Uani 1 1 d . . . . .
H24A H 0.193697 0.348802 0.541711 0.037 Uiso 1 1 calc R U . . .
H24B H 0.353118 0.271985 0.511611 0.037 Uiso 1 1 calc R U . . .
H24C H 0.204489 0.177251 0.528348 0.037 Uiso 1 1 calc R U . . .
C25 C 0.00370(14) 0.32497(17) 0.43121(7) 0.0245(3) Uani 1 1 d . . . . .
H25A H -0.040335 0.400845 0.462439 0.037 Uiso 1 1 calc R U . . .
H25B H -0.041011 0.230932 0.446779 0.037 Uiso 1 1 calc R U . . .
H25C H -0.016627 0.350446 0.387145 0.037 Uiso 1 1 calc R U . . .
C26 C 0.28272(17) 0.50208(16) 0.40421(8) 0.0257(3) Uani 1 1 d . . . . .
H26A H 0.226(2) 0.570(2) 0.4338(10) 0.040(5) Uiso 1 1 d . . . . .
H26B H 0.279(2) 0.537(3) 0.3610(12) 0.051(6) Uiso 1 1 d . . . . .
H26C H 0.386(2) 0.508(2) 0.4098(11) 0.049(6) Uiso 1 1 d . . . . .
C27 C 0.38068(16) 0.62582(15) 0.17533(7) 0.0230(3) Uani 1 1 d . . . . .
H27A H 0.450757 0.562007 0.144552 0.028 Uiso 1 1 calc R U . . .
H27B H 0.438894 0.703445 0.189857 0.028 Uiso 1 1 calc R U . . .
C28 C 0.2607(2) 0.6913(2) 0.14211(11) 0.0510(6) Uani 1 1 d . . . . .
H28A H 0.237576 0.625063 0.108734 0.061 Uiso 1 1 calc R U . . .
H28B H 0.291016 0.786671 0.120178 0.061 Uiso 1 1 calc R U . . .
C29 C 0.1272(2) 0.7095(2) 0.19973(12) 0.0491(5) Uani 1 1 d . . . . .
H29A H 0.134503 0.799392 0.224135 0.059 Uiso 1 1 calc R U . . .
H29B H 0.030930 0.712811 0.184193 0.059 Uiso 1 1 calc R U . . .
C30 C 0.14092(17) 0.5758(2) 0.24196(10) 0.0377(4) Uani 1 1 d . . . . .
H30A H 0.097773 0.594719 0.289289 0.045 Uiso 1 1 calc R U . . .
H30B H 0.087351 0.493924 0.227920 0.045 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
Ca1 N3 2.3016(10) . ?
Ca1 N1 2.3836(10) . ?
Ca1 O2 2.3903(10) . ?
Ca1 O1 2.4178(9) . ?
Ca1 C14 2.8739(11) . ?
Ca1 C13 2.9416(11) . ?
Ca1 C26 3.1590(15) . ?
Ca1 H26B 2.75(2) . ?
Si1 N3 1.6975(11) . ?
Si1 C22 1.8739(14) . ?
Si1 C21 1.8820(14) . ?
Si1 C23 1.8854(14) . ?
Si2 N3 1.6940(11) . ?
Si2 C24 1.8734(14) . ?
Si2 C25 1.8803(13) . ?
Si2 C26 1.8897(15) . ?
O1 C11 1.3864(14) . ?
O1 C12 1.4339(13) . ?
O2 C27 1.4569(16) . ?
O2 C30 1.4570(16) . ?
N1 C1 1.3638(13) . ?
N1 C6 1.3925(13) . ?
N2 C1 1.3085(14) . ?
N2 C13 1.4070(15) . ?
C1 C2 1.5482(16) . ?
C2 C3 1.5336(17) . ?
C2 C4 1.5359(19) . ?
C2 C5 1.5361(18) . ?
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 1.3997(16) . ?
C6 C11 1.4177(14) . ?
C7 C8 1.3927(15) . ?
C7 H7A 0.9500 . ?
C8 C9 1.3836(16) . ?
C8 H8A 0.9500 . ?
C9 C10 1.3948(17) . ?
C9 H9A 0.9500 . ?
C10 C11 1.3868(15) . ?
C10 H10A 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.4127(17) . ?
C13 C18 1.4152(18) . ?
C14 C15 1.4030(19) . ?
C14 C19 1.5061(19) . ?
C15 C16 1.378(2) . ?
C15 H15 0.964(17) . ?
C16 C17 1.392(2) . ?
C16 H16 0.95(2) . ?
C17 C18 1.3923(18) . ?
C17 H17 0.995(19) . ?
C18 C20 1.5027(18) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.94(2) . ?
C26 H26B 0.94(2) . ?
C26 H26C 0.97(2) . ?
C27 C28 1.498(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.519(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.493(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 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
N3 Ca1 N1 131.50(4) . . ?
N3 Ca1 O2 123.77(3) . . ?
N1 Ca1 O2 92.66(3) . . ?
N3 Ca1 O1 87.77(3) . . ?
N1 Ca1 O1 66.67(3) . . ?
O2 Ca1 O1 79.75(3) . . ?
N3 Ca1 C14 97.13(4) . . ?
N1 Ca1 C14 82.85(3) . . ?
O2 Ca1 C14 125.19(4) . . ?
O1 Ca1 C14 142.24(4) . . ?
N3 Ca1 C13 123.27(4) . . ?
N1 Ca1 C13 58.76(3) . . ?
O2 Ca1 C13 108.17(3) . . ?
O1 Ca1 C13 124.97(3) . . ?
C14 Ca1 C13 28.09(3) . . ?
N3 Ca1 C26 62.55(4) . . ?
N1 Ca1 C26 165.92(4) . . ?
O2 Ca1 C26 76.99(4) . . ?
O1 Ca1 C26 119.69(4) . . ?
C14 Ca1 C26 95.23(4) . . ?
C13 Ca1 C26 115.05(4) . . ?
N3 Ca1 H26B 76.1(5) . . ?
N1 Ca1 H26B 151.3(5) . . ?
O2 Ca1 H26B 60.5(5) . . ?
O1 Ca1 H26B 113.8(5) . . ?
C14 Ca1 H26B 103.7(5) . . ?
C13 Ca1 H26B 117.1(5) . . ?
C26 Ca1 H26B 16.5(5) . . ?
N3 Si1 C22 115.16(6) . . ?
N3 Si1 C21 110.62(6) . . ?
C22 Si1 C21 105.60(7) . . ?
N3 Si1 C23 114.77(6) . . ?
C22 Si1 C23 103.77(7) . . ?
C21 Si1 C23 106.07(7) . . ?
N3 Si1 Ca1 31.86(3) . . ?
C22 Si1 Ca1 125.69(5) . . ?
C21 Si1 Ca1 78.78(5) . . ?
C23 Si1 Ca1 127.50(5) . . ?
N3 Si2 C24 115.69(6) . . ?
N3 Si2 C25 113.26(6) . . ?
C24 Si2 C25 107.54(7) . . ?
N3 Si2 C26 109.46(6) . . ?
C24 Si2 C26 104.63(7) . . ?
C25 Si2 C26 105.45(7) . . ?
N3 Si2 Ca1 41.49(4) . . ?
C24 Si2 Ca1 137.74(5) . . ?
C25 Si2 Ca1 114.40(5) . . ?
C26 Si2 Ca1 69.50(5) . . ?
C11 O1 C12 117.20(9) . . ?
C11 O1 Ca1 111.57(6) . . ?
C12 O1 Ca1 126.81(7) . . ?
C27 O2 C30 108.88(11) . . ?
C27 O2 Ca1 121.66(8) . . ?
C30 O2 Ca1 126.23(9) . . ?
C1 N1 C6 124.42(10) . . ?
C1 N1 Ca1 124.51(7) . . ?
C6 N1 Ca1 110.94(7) . . ?
C1 N2 C13 117.40(10) . . ?
Si2 N3 Si1 125.27(6) . . ?
Si2 N3 Ca1 109.32(5) . . ?
Si1 N3 Ca1 125.24(5) . . ?
N2 C1 N1 120.71(11) . . ?
N2 C1 C2 114.38(10) . . ?
N1 C1 C2 124.44(10) . . ?
C3 C2 C4 110.55(12) . . ?
C3 C2 C5 107.27(11) . . ?
C4 C2 C5 106.41(10) . . ?
C3 C2 C1 112.26(10) . . ?
C4 C2 C1 111.78(10) . . ?
C5 C2 C1 108.28(10) . . ?
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 . . ?
N1 C6 C7 125.42(10) . . ?
N1 C6 C11 118.04(10) . . ?
C7 C6 C11 115.99(10) . . ?
N1 C6 Ca1 44.77(5) . . ?
C7 C6 Ca1 148.23(8) . . ?
C11 C6 Ca1 78.61(6) . . ?
C8 C7 C6 121.88(10) . . ?
C8 C7 H7A 119.1 . . ?
C6 C7 H7A 119.1 . . ?
C9 C8 C7 120.34(11) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C8 C9 C10 119.82(11) . . ?
C8 C9 H9A 120.1 . . ?
C10 C9 H9A 120.1 . . ?
C11 C10 C9 119.22(11) . . ?
C11 C10 H10A 120.4 . . ?
C9 C10 H10A 120.4 . . ?
O1 C11 C10 123.35(10) . . ?
O1 C11 C6 114.09(9) . . ?
C10 C11 C6 122.55(11) . . ?
O1 C11 Ca1 44.66(5) . . ?
C10 C11 Ca1 151.02(9) . . ?
C6 C11 Ca1 75.64(6) . . ?
O1 C12 H12A 109.5 . . ?
O1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C14 119.74(11) . . ?
N2 C13 C18 120.47(11) . . ?
C14 C13 C18 119.60(12) . . ?
N2 C13 Ca1 104.73(7) . . ?
C14 C13 Ca1 73.29(6) . . ?
C18 C13 Ca1 95.76(7) . . ?
C15 C14 C13 118.93(13) . . ?
C15 C14 C19 119.74(12) . . ?
C13 C14 C19 121.32(12) . . ?
C15 C14 Ca1 89.98(7) . . ?
C13 C14 Ca1 78.62(6) . . ?
C19 C14 Ca1 101.89(7) . . ?
C16 C15 C14 121.32(13) . . ?
C16 C15 Ca1 93.79(8) . . ?
C14 C15 Ca1 63.99(7) . . ?
C16 C15 H15 122.0(11) . . ?
C14 C15 H15 116.7(11) . . ?
Ca1 C15 H15 111.5(10) . . ?
C15 C16 C17 119.66(13) . . ?
C15 C16 H16 121.2(12) . . ?
C17 C16 H16 119.1(12) . . ?
C16 C17 C18 121.03(14) . . ?
C16 C17 H17 122.0(11) . . ?
C18 C17 H17 117.0(11) . . ?
C17 C18 C13 119.34(12) . . ?
C17 C18 C20 120.90(12) . . ?
C13 C18 C20 119.74(11) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
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 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C26 Ca1 76.42(5) . . ?
Si2 C26 H26A 110.4(13) . . ?
Ca1 C26 H26A 161.7(12) . . ?
Si2 C26 H26B 115.5(14) . . ?
Ca1 C26 H26B 56.2(14) . . ?
H26A C26 H26B 106.5(18) . . ?
Si2 C26 H26C 110.2(13) . . ?
Ca1 C26 H26C 86.7(13) . . ?
H26A C26 H26C 105.8(17) . . ?
H26B C26 H26C 108.0(18) . . ?
O2 C27 C28 105.72(12) . . ?
O2 C27 H27A 110.6 . . ?
C28 C27 H27A 110.6 . . ?
O2 C27 H27B 110.6 . . ?
C28 C27 H27B 110.6 . . ?
H27A C27 H27B 108.7 . . ?
C27 C28 C29 102.78(14) . . ?
C27 C28 H28A 111.2 . . ?
C29 C28 H28A 111.2 . . ?
C27 C28 H28B 111.2 . . ?
C29 C28 H28B 111.2 . . ?
H28A C28 H28B 109.1 . . ?
C30 C29 C28 102.60(15) . . ?
C30 C29 H29A 111.2 . . ?
C28 C29 H29A 111.2 . . ?
C30 C29 H29B 111.2 . . ?
C28 C29 H29B 111.2 . . ?
H29A C29 H29B 109.2 . . ?
O2 C30 C29 105.77(14) . . ?
O2 C30 H30A 110.6 . . ?
C29 C30 H30A 110.6 . . ?
O2 C30 H30B 110.6 . . ?
C29 C30 H30B 110.6 . . ?
H30A C30 H30B 108.7 . . ?

_refine_diff_density_max         0.401
_refine_diff_density_min         -0.433
_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_3-smamdome2nsi
_database_code_depnum_ccdc_archive 'CCDC 1972561'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2020-03-31 deposited with the CCDC.	2020-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H68 N5 O2 Si2 Sm'
_chemical_formula_sum            'C46 H68 N5 O2 Si2 Sm'
_chemical_formula_weight         929.58

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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   20.9858(13)
_cell_length_b                   11.6699(7)
_cell_length_c                   20.5963(13)
_cell_angle_alpha                90
_cell_angle_beta                 114.8950(10)
_cell_angle_gamma                90
_cell_volume                     4575.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    7206
_cell_measurement_theta_min      2.232
_cell_measurement_theta_max      28.21

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_F_000             1940
_exptl_transmission_factor_min   0.667
_exptl_transmission_factor_max   0.751
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    1.377
_shelx_estimated_absorpt_T_min   0.667
_shelx_estimated_absorpt_T_max   0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44811
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.047
_diffrn_reflns_theta_max         28.995
_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             6081
_reflns_number_gt                5555
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       APEX2
_computing_cell_refinement       Saint
_computing_data_reduction        Saint
_computing_structure_solution    'SHELXT 2014/5'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_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)+(0.0304P)²+0.3392P] 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         6081
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0236
_refine_ls_wR_factor_ref         0.0579
_refine_ls_wR_factor_gt          0.0569
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Sm1 Sm 0.500000 0.66095(2) 0.250000 0.01084(4) Uani 1 2 d S T P . .
N1 N 0.58966(8) 0.78293(14) 0.33457(8) 0.0159(3) Uani 1 1 d . . . . .
N2 N 0.49440(8) 0.76415(13) 0.35267(8) 0.0141(3) Uani 1 1 d . . . . .
O1 O 0.62761(7) 0.63009(11) 0.26808(7) 0.0155(3) Uani 1 1 d . . . . .
C1 C 0.55882(10) 0.80880(15) 0.37858(10) 0.0136(4) Uani 1 1 d . . . . .
C2 C 0.59488(10) 0.87230(17) 0.45097(10) 0.0177(4) Uani 1 1 d . . . . .
C3 C 0.55520(12) 0.8626(2) 0.49869(11) 0.0283(5) Uani 1 1 d . . . . .
H3A H 0.582777 0.899085 0.544983 0.042 Uiso 1 1 calc R U . . .
H3B H 0.547918 0.781629 0.506151 0.042 Uiso 1 1 calc R U . . .
H3C H 0.509594 0.901031 0.475369 0.042 Uiso 1 1 calc R U . . .
C4 C 0.60177(12) 1.00184(18) 0.43798(12) 0.0292(5) Uani 1 1 d . . . . .
H4A H 0.646273 1.030934 0.474407 0.044 Uiso 1 1 calc R U . . .
H4B H 0.562610 1.043712 0.440951 0.044 Uiso 1 1 calc R U . . .
H4C H 0.600791 1.012629 0.390380 0.044 Uiso 1 1 calc R U . . .
C5 C 0.66691(11) 0.81602(19) 0.49405(11) 0.0243(4) Uani 1 1 d . . . . .
H5A H 0.690115 0.854055 0.540603 0.036 Uiso 1 1 calc R U . . .
H5B H 0.696115 0.823543 0.467627 0.036 Uiso 1 1 calc R U . . .
H5C H 0.660303 0.734666 0.501317 0.036 Uiso 1 1 calc R U . . .
C6 C 0.65669(10) 0.79969(17) 0.33698(10) 0.0160(4) Uani 1 1 d . . . . .
C7 C 0.70286(11) 0.8922(2) 0.36460(11) 0.0250(4) Uani 1 1 d . . . . .
H7A H 0.690282 0.952747 0.387753 0.030 Uiso 1 1 calc R U . . .
C8 C 0.76633(12) 0.8978(2) 0.35908(11) 0.0290(5) Uani 1 1 d . . . . .
H8A H 0.796903 0.960903 0.379425 0.035 Uiso 1 1 calc R U . . .
C9 C 0.78553(11) 0.81313(19) 0.32448(12) 0.0256(5) Uani 1 1 d . . . . .
H9A H 0.829556 0.816697 0.321740 0.031 Uiso 1 1 calc R U . . .
C10 C 0.73998(10) 0.72217(18) 0.29352(11) 0.0208(4) Uani 1 1 d . . . . .
H10A H 0.752224 0.664085 0.268495 0.025 Uiso 1 1 calc R U . . .
C11 C 0.67674(10) 0.71675(16) 0.29936(10) 0.0156(4) Uani 1 1 d . . . . .
C12 C 0.65206(10) 0.53210(17) 0.24244(11) 0.0202(4) Uani 1 1 d . . . . .
H12A H 0.693491 0.499684 0.281668 0.030 Uiso 1 1 calc R U . . .
H12B H 0.664489 0.555805 0.203595 0.030 Uiso 1 1 calc R U . . .
H12C H 0.614824 0.474202 0.224632 0.030 Uiso 1 1 calc R U . . .
C13 C 0.43747(10) 0.79347(16) 0.36889(9) 0.0143(4) Uani 1 1 d . . . . .
C14 C 0.41228(10) 0.71314(17) 0.40370(10) 0.0169(4) Uani 1 1 d . . . . .
C15 C 0.35207(11) 0.73857(19) 0.41344(11) 0.0224(4) Uani 1 1 d . . . . .
H15A H 0.335005 0.684691 0.436889 0.027 Uiso 1 1 calc R U . . .
C16 C 0.31653(11) 0.84134(19) 0.38948(11) 0.0250(4) Uani 1 1 d . . . . .
H16A H 0.275531 0.857867 0.396461 0.030 Uiso 1 1 calc R U . . .
C17 C 0.34151(11) 0.91894(18) 0.35547(11) 0.0227(4) Uani 1 1 d . . . . .
H17A H 0.317491 0.989615 0.339606 0.027 Uiso 1 1 calc R U . . .
C18 C 0.40095(10) 0.89681(17) 0.34367(10) 0.0172(4) Uani 1 1 d . . . . .
C19 C 0.45117(11) 0.60305(18) 0.43190(11) 0.0227(4) Uani 1 1 d . . . . .
H19A H 0.422502 0.552183 0.446637 0.034 Uiso 1 1 calc R U . . .
H19B H 0.495613 0.619336 0.473137 0.034 Uiso 1 1 calc R U . . .
H19C H 0.460793 0.565787 0.394319 0.034 Uiso 1 1 calc R U . . .
C20 C 0.42480(11) 0.98375(17) 0.30472(11) 0.0238(4) Uani 1 1 d . . . . .
H20A H 0.385776 1.035308 0.277520 0.036 Uiso 1 1 calc R U . . .
H20B H 0.440266 0.944332 0.271843 0.036 Uiso 1 1 calc R U . . .
H20C H 0.463918 1.028261 0.339416 0.036 Uiso 1 1 calc R U . . .
N3 N 0.500000 0.45704(19) 0.250000 0.0167(5) Uani 1 2 d S T P . .
Si1 Si 0.45017(3) 0.38612(5) 0.17186(3) 0.01749(11) Uani 1 1 d . . . . .
C21 C 0.39288(12) 0.26835(18) 0.18072(12) 0.0274(5) Uani 1 1 d . . . . .
H21A H 0.422510 0.205549 0.209178 0.041 Uiso 1 1 calc R U . . .
H21B H 0.361760 0.239911 0.133065 0.041 Uiso 1 1 calc R U . . .
H21C H 0.364596 0.298349 0.204524 0.041 Uiso 1 1 calc R U . . .
C22 C 0.39019(11) 0.48945(18) 0.10286(11) 0.0237(4) Uani 1 1 d . . . . .
H22A H 0.417486 0.555265 0.099173 0.036 Uiso 1 1 calc R U . . .
H22B H 0.353661 0.515902 0.117185 0.036 Uiso 1 1 calc R U . . .
H22C H 0.368243 0.450921 0.056358 0.036 Uiso 1 1 calc R U . . .
C23 C 0.50307(12) 0.31328(17) 0.12947(12) 0.0234(4) Uani 1 1 d . . . . .
H23A H 0.530788 0.370527 0.117795 0.035 Uiso 1 1 calc R U . . .
H23B H 0.471341 0.274283 0.085601 0.035 Uiso 1 1 calc R U . . .
H23C H 0.534662 0.257042 0.162929 0.035 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
Sm1 N3 2.380(2) . ?
Sm1 N1 2.4169(16) 2_655 ?
Sm1 N1 2.4169(16) . ?
Sm1 N2 2.4790(15) 2_655 ?
Sm1 N2 2.4790(15) . ?
Sm1 O1 2.5691(13) . ?
Sm1 O1 2.5691(13) 2_655 ?
N1 C1 1.351(2) . ?
N1 C6 1.400(2) . ?
N2 C1 1.333(2) . ?
N2 C13 1.411(2) . ?
O1 C11 1.394(2) . ?
O1 C12 1.441(2) . ?
C1 C2 1.548(3) . ?
C2 C3 1.537(3) . ?
C2 C5 1.541(3) . ?
C2 C4 1.553(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 1.401(3) . ?
C6 C11 1.410(3) . ?
C7 C8 1.385(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.374(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.391(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.384(3) . ?
C10 H10A 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.406(3) . ?
C13 C14 1.411(3) . ?
C14 C15 1.392(3) . ?
C14 C19 1.502(3) . ?
C15 C16 1.389(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.376(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.392(3) . ?
C17 H17A 0.9500 . ?
C18 C20 1.504(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
N3 Si1 1.7181(12) 2_655 ?
N3 Si1 1.7181(12) . ?
Si1 C23 1.880(2) . ?
Si1 C22 1.885(2) . ?
Si1 C21 1.885(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

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 Sm1 N1 126.08(4) . 2_655 ?
N3 Sm1 N1 126.08(4) . . ?
N1 Sm1 N1 107.84(8) 2_655 . ?
N3 Sm1 N2 119.07(4) . 2_655 ?
N1 Sm1 N2 53.21(5) 2_655 2_655 ?
N1 Sm1 N2 91.52(5) . 2_655 ?
N3 Sm1 N2 119.07(4) . . ?
N1 Sm1 N2 91.52(5) 2_655 . ?
N1 Sm1 N2 53.22(5) . . ?
N2 Sm1 N2 121.87(7) 2_655 . ?
N3 Sm1 O1 81.94(3) . . ?
N1 Sm1 O1 129.41(5) 2_655 . ?
N1 Sm1 O1 61.99(5) . . ?
N2 Sm1 O1 76.76(5) 2_655 . ?
N2 Sm1 O1 111.43(5) . . ?
N3 Sm1 O1 81.94(3) . 2_655 ?
N1 Sm1 O1 61.99(5) 2_655 2_655 ?
N1 Sm1 O1 129.41(5) . 2_655 ?
N2 Sm1 O1 111.43(5) 2_655 2_655 ?
N2 Sm1 O1 76.76(5) . 2_655 ?
O1 Sm1 O1 163.88(6) . 2_655 ?
C1 N1 C6 134.65(16) . . ?
C1 N1 Sm1 99.65(11) . . ?
C6 N1 Sm1 125.00(12) . . ?
C1 N2 C13 128.87(16) . . ?
C1 N2 Sm1 97.29(11) . . ?
C13 N2 Sm1 131.95(12) . . ?
C11 O1 C12 115.90(14) . . ?
C11 O1 Sm1 119.25(11) . . ?
C12 O1 Sm1 124.63(11) . . ?
N2 C1 N1 109.62(16) . . ?
N2 C1 C2 125.10(16) . . ?
N1 C1 C2 125.12(17) . . ?
N2 C1 Sm1 56.18(9) . . ?
N1 C1 Sm1 53.61(9) . . ?
C2 C1 Sm1 172.62(13) . . ?
C3 C2 C5 105.36(17) . . ?
C3 C2 C1 113.84(16) . . ?
C5 C2 C1 108.30(16) . . ?
C3 C2 C4 107.25(17) . . ?
C5 C2 C4 111.98(17) . . ?
C1 C2 C4 110.08(16) . . ?
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 . . ?
N1 C6 C7 129.40(19) . . ?
N1 C6 C11 114.35(17) . . ?
C7 C6 C11 115.88(18) . . ?
C8 C7 C6 121.9(2) . . ?
C8 C7 H7A 119.1 . . ?
C6 C7 H7A 119.1 . . ?
C9 C8 C7 120.7(2) . . ?
C9 C8 H8A 119.7 . . ?
C7 C8 H8A 119.7 . . ?
C8 C9 C10 119.46(19) . . ?
C8 C9 H9A 120.3 . . ?
C10 C9 H9A 120.3 . . ?
C11 C10 C9 119.6(2) . . ?
C11 C10 H10A 120.2 . . ?
C9 C10 H10A 120.2 . . ?
C10 C11 O1 122.90(18) . . ?
C10 C11 C6 122.37(18) . . ?
O1 C11 C6 114.72(16) . . ?
O1 C12 H12A 109.5 . . ?
O1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 119.67(17) . . ?
C18 C13 N2 120.31(17) . . ?
C14 C13 N2 119.65(17) . . ?
C15 C14 C13 119.24(18) . . ?
C15 C14 C19 120.35(18) . . ?
C13 C14 C19 120.39(17) . . ?
C16 C15 C14 121.1(2) . . ?
C16 C15 H15A 119.4 . . ?
C14 C15 H15A 119.4 . . ?
C17 C16 C15 119.11(19) . . ?
C17 C16 H16A 120.4 . . ?
C15 C16 H16A 120.4 . . ?
C16 C17 C18 121.88(19) . . ?
C16 C17 H17A 119.1 . . ?
C18 C17 H17A 119.1 . . ?
C17 C18 C13 118.95(18) . . ?
C17 C18 C20 119.48(18) . . ?
C13 C18 C20 121.57(18) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 N3 Si1 122.41(13) 2_655 . ?
Si1 N3 Sm1 118.80(7) 2_655 . ?
Si1 N3 Sm1 118.80(7) . . ?
N3 Si1 C23 114.03(8) . . ?
N3 Si1 C22 110.37(9) . . ?
C23 Si1 C22 106.06(10) . . ?
N3 Si1 C21 114.97(9) . . ?
C23 Si1 C21 103.93(10) . . ?
C22 Si1 C21 106.79(10) . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
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 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 N2 C1 N1 -161.26(17) . . . . ?
Sm1 N2 C1 N1 4.39(15) . . . . ?
C13 N2 C1 C2 23.2(3) . . . . ?
Sm1 N2 C1 C2 -171.17(15) . . . . ?
C13 N2 C1 Sm1 -165.6(2) . . . . ?
C6 N1 C1 N2 -174.85(19) . . . . ?
Sm1 N1 C1 N2 -4.53(16) . . . . ?
C6 N1 C1 C2 0.7(3) . . . . ?
Sm1 N1 C1 C2 171.03(15) . . . . ?
C6 N1 C1 Sm1 -170.3(3) . . . . ?
N2 C1 C2 C3 10.2(3) . . . . ?
N1 C1 C2 C3 -164.73(19) . . . . ?
N2 C1 C2 C5 126.97(19) . . . . ?
N1 C1 C2 C5 -47.9(2) . . . . ?
N2 C1 C2 C4 -110.3(2) . . . . ?
N1 C1 C2 C4 74.8(2) . . . . ?
C1 N1 C6 C7 -35.8(3) . . . . ?
Sm1 N1 C6 C7 155.87(17) . . . . ?
C1 N1 C6 C11 151.6(2) . . . . ?
Sm1 N1 C6 C11 -16.7(2) . . . . ?
N1 C6 C7 C8 -176.4(2) . . . . ?
C11 C6 C7 C8 -3.9(3) . . . . ?
C6 C7 C8 C9 1.5(3) . . . . ?
C7 C8 C9 C10 1.3(3) . . . . ?
C8 C9 C10 C11 -1.5(3) . . . . ?
C9 C10 C11 O1 178.16(17) . . . . ?
C9 C10 C11 C6 -1.1(3) . . . . ?
C12 O1 C11 C10 13.2(2) . . . . ?
Sm1 O1 C11 C10 -161.59(14) . . . . ?
C12 O1 C11 C6 -167.46(16) . . . . ?
Sm1 O1 C11 C6 17.7(2) . . . . ?
N1 C6 C11 C10 177.37(17) . . . . ?
C7 C6 C11 C10 3.7(3) . . . . ?
N1 C6 C11 O1 -2.0(2) . . . . ?
C7 C6 C11 O1 -175.61(17) . . . . ?
C1 N2 C13 C18 72.6(3) . . . . ?
Sm1 N2 C13 C18 -88.1(2) . . . . ?
C1 N2 C13 C14 -114.4(2) . . . . ?
Sm1 N2 C13 C14 84.9(2) . . . . ?
C18 C13 C14 C15 -1.0(3) . . . . ?
N2 C13 C14 C15 -173.99(17) . . . . ?
C18 C13 C14 C19 -179.14(17) . . . . ?
N2 C13 C14 C19 7.9(3) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C19 C14 C15 C16 178.20(19) . . . . ?
C14 C15 C16 C17 0.1(3) . . . . ?
C15 C16 C17 C18 0.7(3) . . . . ?
C16 C17 C18 C13 -1.7(3) . . . . ?
C16 C17 C18 C20 178.61(19) . . . . ?
C14 C13 C18 C17 1.8(3) . . . . ?
N2 C13 C18 C17 174.73(17) . . . . ?
C14 C13 C18 C20 -178.52(17) . . . . ?
N2 C13 C18 C20 -5.6(3) . . . . ?
Si1 N3 Si1 C23 -71.34(8) 2_655 . . . ?
Sm1 N3 Si1 C23 108.66(8) . . . . ?
Si1 N3 Si1 C22 169.40(8) 2_655 . . . ?
Sm1 N3 Si1 C22 -10.60(8) . . . . ?
Si1 N3 Si1 C21 48.55(9) 2_655 . . . ?
Sm1 N3 Si1 C21 -131.45(9) . . . . ?

_refine_diff_density_max         2.425
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.079

