# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_cj1685
_database_code_depnum_ccdc_archive 'CCDC 2375857'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2024-08-06 deposited with the CCDC.	2024-08-26 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         ?
_chemical_formula_sum            'C24 H42 N2 O Si2 Sn'
_chemical_formula_weight         549.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 '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                   23.4081(3)
_cell_length_b                   9.85020(10)
_cell_length_c                   24.8391(4)
_cell_angle_alpha                90
_cell_angle_beta                 117.035(2)
_cell_angle_gamma                90
_cell_volume                     5101.44(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    122.97(19)
_cell_measurement_reflns_used    24531
_cell_measurement_theta_min      3.9730
_cell_measurement_theta_max      79.2840

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_F_000             2288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    8.997
_shelx_estimated_absorpt_T_min   0.123
_shelx_estimated_absorpt_T_max   0.173
_exptl_absorpt_correction_T_min  0.50485
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'w\ scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            31925
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.996
_diffrn_reflns_theta_max         79.851
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5476
_reflns_number_gt                5356
_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       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0403P)²+7.9601P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     fmap
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5476
_refine_ls_number_parameters     285
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0254
_refine_ls_wR_factor_ref         0.0679
_refine_ls_wR_factor_gt          0.0675
_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
Sn1 Sn 0.63510(7) 0.23692(14) 0.53086(7) 0.0167(3) Uani 0.70(2) 1 d D . P A 1
Sn2 Sn 0.6301(3) 0.2421(4) 0.5286(2) 0.0291(7) Uani 0.30(2) 1 d D . P A 2
Si1 Si 0.66633(2) 0.42039(5) 0.65263(2) 0.01559(10) Uani 1 1 d . . . . .
Si2 Si 0.70156(2) 0.54184(5) 0.55679(2) 0.01596(10) Uani 1 1 d . . . . .
O1 O 0.70868(6) 0.47862(13) 0.62046(6) 0.0200(3) Uani 1 1 d . . . . .
N1 N 0.62145(7) 0.29106(16) 0.60568(6) 0.0144(3) Uani 1 1 d D . . . .
N2 N 0.66673(7) 0.41257(15) 0.50525(7) 0.0165(3) Uani 1 1 d D . . . .
C1 C 0.58571(8) 0.18991(18) 0.62308(7) 0.0141(3) Uani 1 1 d . . . . .
C2 C 0.62748(9) 0.06503(19) 0.65322(9) 0.0226(4) Uani 1 1 d . . . . .
H2A H 0.666517 0.094003 0.689507 0.027 Uiso 1 1 calc R U . . .
H2B H 0.641035 0.022254 0.624808 0.027 Uiso 1 1 calc R U . . .
C3 C 0.56345(11) 0.25263(19) 0.66705(10) 0.0225(4) Uani 1 1 d . . . . .
H3A H 0.601229 0.285913 0.703450 0.027 Uiso 1 1 calc R U . . .
H3B H 0.535250 0.331258 0.647487 0.027 Uiso 1 1 calc R U . . .
C4 C 0.52462(9) 0.1413(2) 0.56760(8) 0.0213(4) Uani 1 1 d . . . . .
H4A H 0.496573 0.220244 0.548145 0.026 Uiso 1 1 calc R U . . .
H4B H 0.536602 0.099884 0.537853 0.026 Uiso 1 1 calc R U . . .
C5 C 0.59063(10) -0.0393(2) 0.67162(10) 0.0302(5) Uani 1 1 d . . . . .
H5 H 0.618754 -0.119291 0.691171 0.036 Uiso 1 1 calc R U . . .
C6 C 0.48768(9) 0.0368(2) 0.58595(9) 0.0251(4) Uani 1 1 d . . . . .
H6 H 0.448703 0.006419 0.549120 0.030 Uiso 1 1 calc R U . . .
C7 C 0.52702(11) 0.1490(2) 0.68591(10) 0.0305(5) Uani 1 1 d . . . . .
H7 H 0.513899 0.192669 0.714930 0.037 Uiso 1 1 calc R U . . .
C8 C 0.57029(12) 0.0276(3) 0.71648(10) 0.0372(5) Uani 1 1 d . . . . .
H8A H 0.546981 -0.039002 0.729045 0.045 Uiso 1 1 calc R U . . .
H8B H 0.608739 0.058011 0.752987 0.045 Uiso 1 1 calc R U . . .
C9 C 0.46730(10) 0.1011(2) 0.63034(11) 0.0304(4) Uani 1 1 d . . . . .
H9A H 0.443764 0.033941 0.642365 0.036 Uiso 1 1 calc R U . . .
H9B H 0.438490 0.179047 0.611047 0.036 Uiso 1 1 calc R U . . .
C10 C 0.53085(10) -0.0854(2) 0.61514(11) 0.0297(4) Uani 1 1 d . . . . .
H10A H 0.543667 -0.127453 0.586071 0.036 Uiso 1 1 calc R U . . .
H10B H 0.507253 -0.153972 0.626388 0.036 Uiso 1 1 calc R U . . .
C11 C 0.72696(9) 0.3656(2) 0.72962(8) 0.0244(4) Uani 1 1 d . . . . .
H11A H 0.755316 0.297111 0.725863 0.037 Uiso 1 1 calc R U . . .
H11B H 0.704947 0.326713 0.751462 0.037 Uiso 1 1 calc R U . . .
H11C H 0.752397 0.444156 0.751900 0.037 Uiso 1 1 calc R U . . .
C12 C 0.61785(10) 0.5644(2) 0.65931(10) 0.0266(4) Uani 1 1 d . . . . .
H12A H 0.645666 0.643328 0.676796 0.040 Uiso 1 1 calc R U . . .
H12B H 0.598653 0.537457 0.685484 0.040 Uiso 1 1 calc R U . . .
H12C H 0.583818 0.587785 0.619150 0.040 Uiso 1 1 calc R U . . .
C13 C 0.78532(9) 0.5883(2) 0.57373(9) 0.0232(4) Uani 1 1 d . . . . .
H13A H 0.805052 0.640141 0.611517 0.035 Uiso 1 1 calc R U . . .
H13B H 0.784680 0.643734 0.540690 0.035 Uiso 1 1 calc R U . . .
H13C H 0.810226 0.505579 0.577892 0.035 Uiso 1 1 calc R U . . .
C14 C 0.65210(10) 0.7001(2) 0.53930(9) 0.0258(4) Uani 1 1 d . . . . .
H14A H 0.608804 0.677425 0.533193 0.039 Uiso 1 1 calc R U . . .
H14B H 0.649656 0.741776 0.502485 0.039 Uiso 1 1 calc R U . . .
H14C H 0.671950 0.763945 0.573055 0.039 Uiso 1 1 calc R U . . .
C15 C 0.65289(8) 0.41787(18) 0.44046(8) 0.0157(3) Uani 1 1 d . . . . .
C16 C 0.69703(9) 0.5206(2) 0.43063(9) 0.0229(4) Uani 1 1 d . . . . .
H16A H 0.691588 0.611212 0.444884 0.028 Uiso 1 1 calc R U . . .
H16B H 0.742284 0.492718 0.454878 0.028 Uiso 1 1 calc R U . . .
C17 C 0.66354(10) 0.2790(2) 0.41742(9) 0.0204(4) Uani 1 1 d . . . . .
H17A H 0.708574 0.250147 0.442018 0.024 Uiso 1 1 calc R U . . .
H17B H 0.635406 0.210283 0.422330 0.024 Uiso 1 1 calc R U . . .
C18 C 0.58281(9) 0.4604(2) 0.40063(8) 0.0207(4) Uani 1 1 d . . . . .
H18A H 0.575072 0.550209 0.413946 0.025 Uiso 1 1 calc R U . . .
H18B H 0.553786 0.393967 0.405566 0.025 Uiso 1 1 calc R U . . .
C19 C 0.68191(10) 0.5297(2) 0.36348(9) 0.0257(4) Uani 1 1 d . . . . .
H19 H 0.710756 0.598156 0.358577 0.031 Uiso 1 1 calc R U . . .
C20 C 0.56761(9) 0.4678(2) 0.33349(9) 0.0245(4) Uani 1 1 d . . . . .
H20 H 0.521872 0.495435 0.308728 0.029 Uiso 1 1 calc R U . . .
C21 C 0.64890(10) 0.2863(2) 0.35030(9) 0.0227(4) Uani 1 1 d . . . . .
H21 H 0.656095 0.195160 0.336677 0.027 Uiso 1 1 calc R U . . .
C22 C 0.69276(10) 0.3908(2) 0.34241(9) 0.0264(4) Uani 1 1 d . . . . .
H22A H 0.738118 0.363413 0.366377 0.032 Uiso 1 1 calc R U . . .
H22B H 0.683393 0.395566 0.299366 0.032 Uiso 1 1 calc R U . . .
C23 C 0.61179(11) 0.5725(2) 0.32584(9) 0.0281(4) Uani 1 1 d . . . . .
H23A H 0.604729 0.662854 0.339256 0.034 Uiso 1 1 calc R U . . .
H23B H 0.601828 0.579062 0.282693 0.034 Uiso 1 1 calc R U . . .
C24 C 0.57871(9) 0.3284(2) 0.31263(8) 0.0242(4) Uani 1 1 d . . . . .
H24A H 0.568406 0.332325 0.269340 0.029 Uiso 1 1 calc R U . . .
H24B H 0.550186 0.260499 0.317436 0.029 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
Sn1 N2 2.092(2) . ?
Sn1 N1 2.093(2) . ?
Sn2 N1 2.072(4) . ?
Sn2 N2 2.084(4) . ?
Si1 O1 1.6339(14) . ?
Si1 N1 1.7241(15) . ?
Si1 C11 1.8697(19) . ?
Si1 C12 1.870(2) . ?
Si2 O1 1.6363(14) . ?
Si2 N2 1.7252(15) . ?
Si2 C13 1.8658(19) . ?
Si2 C14 1.871(2) . ?
N1 C1 1.486(2) . ?
N2 C15 1.491(2) . ?
C1 C3 1.537(3) . ?
C1 C2 1.538(2) . ?
C1 C4 1.543(2) . ?
C2 C5 1.538(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C7 1.533(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C6 1.541(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C10 1.532(3) . ?
C5 C8 1.544(4) . ?
C5 H5 1.0000 . ?
C6 C9 1.524(3) . ?
C6 C10 1.526(3) . ?
C6 H6 1.0000 . ?
C7 C9 1.526(3) . ?
C7 C8 1.528(4) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
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 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C18 1.539(2) . ?
C15 C16 1.543(2) . ?
C15 C17 1.546(3) . ?
C16 C19 1.542(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C21 1.544(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C20 1.541(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C22 1.527(3) . ?
C19 C23 1.533(3) . ?
C19 H19 1.0000 . ?
C20 C24 1.531(3) . ?
C20 C23 1.532(3) . ?
C20 H20 1.0000 . ?
C21 C22 1.528(3) . ?
C21 C24 1.533(3) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 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 Sn1 N1 106.10(8) . . ?
N1 Sn2 N2 107.15(16) . . ?
O1 Si1 N1 104.32(7) . . ?
O1 Si1 C11 104.74(8) . . ?
N1 Si1 C11 115.11(9) . . ?
O1 Si1 C12 107.73(9) . . ?
N1 Si1 C12 114.36(9) . . ?
C11 Si1 C12 109.71(10) . . ?
O1 Si2 N2 104.04(7) . . ?
O1 Si2 C13 103.92(8) . . ?
N2 Si2 C13 116.25(9) . . ?
O1 Si2 C14 108.78(8) . . ?
N2 Si2 C14 114.12(9) . . ?
C13 Si2 C14 108.88(10) . . ?
Si1 O1 Si2 142.03(9) . . ?
C1 N1 Si1 123.32(11) . . ?
C1 N1 Sn2 114.65(14) . . ?
Si1 N1 Sn2 120.77(13) . . ?
C1 N1 Sn1 114.88(11) . . ?
Si1 N1 Sn1 119.79(9) . . ?
C15 N2 Si2 124.93(12) . . ?
C15 N2 Sn2 114.42(14) . . ?
Si2 N2 Sn2 120.25(12) . . ?
C15 N2 Sn1 115.08(11) . . ?
Si2 N2 Sn1 119.87(9) . . ?
N1 C1 C3 110.76(14) . . ?
N1 C1 C2 111.14(14) . . ?
C3 C1 C2 108.74(15) . . ?
N1 C1 C4 111.34(14) . . ?
C3 C1 C4 106.45(15) . . ?
C2 C1 C4 108.24(15) . . ?
C1 C2 C5 111.14(15) . . ?
C1 C2 H2A 109.4 . . ?
C5 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
C5 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C7 C3 C1 111.39(15) . . ?
C7 C3 H3A 109.4 . . ?
C1 C3 H3A 109.4 . . ?
C7 C3 H3B 109.4 . . ?
C1 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C6 C4 C1 111.10(15) . . ?
C6 C4 H4A 109.4 . . ?
C1 C4 H4A 109.4 . . ?
C6 C4 H4B 109.4 . . ?
C1 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C10 C5 C2 109.15(17) . . ?
C10 C5 C8 109.52(18) . . ?
C2 C5 C8 109.15(18) . . ?
C10 C5 H5 109.7 . . ?
C2 C5 H5 109.7 . . ?
C8 C5 H5 109.7 . . ?
C9 C6 C10 109.97(18) . . ?
C9 C6 C4 109.77(17) . . ?
C10 C6 C4 109.16(16) . . ?
C9 C6 H6 109.3 . . ?
C10 C6 H6 109.3 . . ?
C4 C6 H6 109.3 . . ?
C9 C7 C8 109.59(19) . . ?
C9 C7 C3 109.73(18) . . ?
C8 C7 C3 109.75(18) . . ?
C9 C7 H7 109.3 . . ?
C8 C7 H7 109.3 . . ?
C3 C7 H7 109.3 . . ?
C7 C8 C5 109.11(17) . . ?
C7 C8 H8A 109.9 . . ?
C5 C8 H8A 109.9 . . ?
C7 C8 H8B 109.9 . . ?
C5 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C6 C9 C7 108.89(16) . . ?
C6 C9 H9A 109.9 . . ?
C7 C9 H9A 109.9 . . ?
C6 C9 H9B 109.9 . . ?
C7 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
C6 C10 C5 109.47(17) . . ?
C6 C10 H10A 109.8 . . ?
C5 C10 H10A 109.8 . . ?
C6 C10 H10B 109.8 . . ?
C5 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 C18 110.39(14) . . ?
N2 C15 C16 111.18(14) . . ?
C18 C15 C16 108.35(15) . . ?
N2 C15 C17 112.09(14) . . ?
C18 C15 C17 107.85(15) . . ?
C16 C15 C17 106.81(15) . . ?
C19 C16 C15 111.63(15) . . ?
C19 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C19 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C21 C17 C15 111.41(15) . . ?
C21 C17 H17A 109.3 . . ?
C15 C17 H17A 109.3 . . ?
C21 C17 H17B 109.3 . . ?
C15 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C15 C18 C20 111.29(15) . . ?
C15 C18 H18A 109.4 . . ?
C20 C18 H18A 109.4 . . ?
C15 C18 H18B 109.4 . . ?
C20 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C22 C19 C23 109.64(17) . . ?
C22 C19 C16 109.03(17) . . ?
C23 C19 C16 109.35(17) . . ?
C22 C19 H19 109.6 . . ?
C23 C19 H19 109.6 . . ?
C16 C19 H19 109.6 . . ?
C24 C20 C23 109.50(17) . . ?
C24 C20 C18 109.41(16) . . ?
C23 C20 C18 109.24(16) . . ?
C24 C20 H20 109.6 . . ?
C23 C20 H20 109.6 . . ?
C18 C20 H20 109.6 . . ?
C22 C21 C24 109.59(16) . . ?
C22 C21 C17 109.72(17) . . ?
C24 C21 C17 108.78(16) . . ?
C22 C21 H21 109.6 . . ?
C24 C21 H21 109.6 . . ?
C17 C21 H21 109.6 . . ?
C19 C22 C21 109.50(16) . . ?
C19 C22 H22A 109.8 . . ?
C21 C22 H22A 109.8 . . ?
C19 C22 H22B 109.8 . . ?
C21 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
C20 C23 C19 109.58(16) . . ?
C20 C23 H23A 109.8 . . ?
C19 C23 H23A 109.8 . . ?
C20 C23 H23B 109.8 . . ?
C19 C23 H23B 109.8 . . ?
H23A C23 H23B 108.2 . . ?
C20 C24 C21 109.63(16) . . ?
C20 C24 H24A 109.7 . . ?
C21 C24 H24A 109.7 . . ?
C20 C24 H24B 109.7 . . ?
C21 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?

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
N1 Si1 O1 Si2 56.33(16) . . . . ?
C11 Si1 O1 Si2 177.65(14) . . . . ?
C12 Si1 O1 Si2 -65.58(16) . . . . ?
N2 Si2 O1 Si1 -62.61(16) . . . . ?
C13 Si2 O1 Si1 175.27(14) . . . . ?
C14 Si2 O1 Si1 59.39(17) . . . . ?
O1 Si1 N1 C1 166.90(13) . . . . ?
C11 Si1 N1 C1 52.73(16) . . . . ?
C12 Si1 N1 C1 -75.67(16) . . . . ?
O1 Si1 N1 Sn2 0.4(2) . . . . ?
C11 Si1 N1 Sn2 -113.8(2) . . . . ?
C12 Si1 N1 Sn2 117.8(2) . . . . ?
O1 Si1 N1 Sn1 3.88(12) . . . . ?
C11 Si1 N1 Sn1 -110.30(11) . . . . ?
C12 Si1 N1 Sn1 121.30(11) . . . . ?
O1 Si2 N2 C15 -177.07(13) . . . . ?
C13 Si2 N2 C15 -63.51(16) . . . . ?
C14 Si2 N2 C15 64.54(16) . . . . ?
O1 Si2 N2 Sn2 10.6(3) . . . . ?
C13 Si2 N2 Sn2 124.2(3) . . . . ?
C14 Si2 N2 Sn2 -107.8(3) . . . . ?
O1 Si2 N2 Sn1 6.97(12) . . . . ?
C13 Si2 N2 Sn1 120.54(11) . . . . ?
C14 Si2 N2 Sn1 -111.42(12) . . . . ?
Si1 N1 C1 C3 30.5(2) . . . . ?
Sn2 N1 C1 C3 -162.2(2) . . . . ?
Sn1 N1 C1 C3 -165.69(13) . . . . ?
Si1 N1 C1 C2 -90.48(17) . . . . ?
Sn2 N1 C1 C2 76.8(3) . . . . ?
Sn1 N1 C1 C2 73.31(16) . . . . ?
Si1 N1 C1 C4 148.77(13) . . . . ?
Sn2 N1 C1 C4 -44.0(3) . . . . ?
Sn1 N1 C1 C4 -47.45(17) . . . . ?
N1 C1 C2 C5 179.62(16) . . . . ?
C3 C1 C2 C5 57.4(2) . . . . ?
C4 C1 C2 C5 -57.8(2) . . . . ?
N1 C1 C3 C7 -179.46(16) . . . . ?
C2 C1 C3 C7 -57.0(2) . . . . ?
C4 C1 C3 C7 59.4(2) . . . . ?
N1 C1 C4 C6 -179.85(15) . . . . ?
C3 C1 C4 C6 -59.0(2) . . . . ?
C2 C1 C4 C6 57.7(2) . . . . ?
C1 C2 C5 C10 60.0(2) . . . . ?
C1 C2 C5 C8 -59.7(2) . . . . ?
C1 C4 C6 C9 60.8(2) . . . . ?
C1 C4 C6 C10 -59.8(2) . . . . ?
C1 C3 C7 C9 -61.1(2) . . . . ?
C1 C3 C7 C8 59.3(2) . . . . ?
C9 C7 C8 C5 60.5(2) . . . . ?
C3 C7 C8 C5 -60.1(2) . . . . ?
C10 C5 C8 C7 -59.2(2) . . . . ?
C2 C5 C8 C7 60.2(2) . . . . ?
C10 C6 C9 C7 60.9(2) . . . . ?
C4 C6 C9 C7 -59.2(2) . . . . ?
C8 C7 C9 C6 -61.2(2) . . . . ?
C3 C7 C9 C6 59.4(2) . . . . ?
C9 C6 C10 C5 -60.0(2) . . . . ?
C4 C6 C10 C5 60.5(2) . . . . ?
C2 C5 C10 C6 -60.6(2) . . . . ?
C8 C5 C10 C6 58.9(2) . . . . ?
Si2 N2 C15 C18 -96.20(16) . . . . ?
Sn2 N2 C15 C18 76.5(3) . . . . ?
Sn1 N2 C15 C18 79.93(16) . . . . ?
Si2 N2 C15 C16 24.1(2) . . . . ?
Sn2 N2 C15 C16 -163.2(2) . . . . ?
Sn1 N2 C15 C16 -159.80(13) . . . . ?
Si2 N2 C15 C17 143.55(14) . . . . ?
Sn2 N2 C15 C17 -43.8(3) . . . . ?
Sn1 N2 C15 C17 -40.32(18) . . . . ?
N2 C15 C16 C19 -178.46(16) . . . . ?
C18 C15 C16 C19 -57.0(2) . . . . ?
C17 C15 C16 C19 59.0(2) . . . . ?
N2 C15 C17 C21 179.90(15) . . . . ?
C18 C15 C17 C21 58.2(2) . . . . ?
C16 C15 C17 C21 -58.1(2) . . . . ?
N2 C15 C18 C20 179.47(15) . . . . ?
C16 C15 C18 C20 57.5(2) . . . . ?
C17 C15 C18 C20 -57.8(2) . . . . ?
C15 C16 C19 C22 -61.0(2) . . . . ?
C15 C16 C19 C23 58.8(2) . . . . ?
C15 C18 C20 C24 59.8(2) . . . . ?
C15 C18 C20 C23 -60.1(2) . . . . ?
C15 C17 C21 C22 59.8(2) . . . . ?
C15 C17 C21 C24 -60.1(2) . . . . ?
C23 C19 C22 C21 -60.0(2) . . . . ?
C16 C19 C22 C21 59.7(2) . . . . ?
C24 C21 C22 C19 60.0(2) . . . . ?
C17 C21 C22 C19 -59.4(2) . . . . ?
C24 C20 C23 C19 -59.5(2) . . . . ?
C18 C20 C23 C19 60.3(2) . . . . ?
C22 C19 C23 C20 59.8(2) . . . . ?
C16 C19 C23 C20 -59.7(2) . . . . ?
C23 C20 C24 C21 59.5(2) . . . . ?
C18 C20 C24 C21 -60.2(2) . . . . ?
C22 C21 C24 C20 -59.8(2) . . . . ?
C17 C21 C24 C20 60.2(2) . . . . ?

_refine_diff_density_max         0.760
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.075



####################################################################### 
# 
# 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_cj1693
_database_code_depnum_ccdc_archive 'CCDC 2375859'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2024-08-06 deposited with the CCDC.	2024-08-26 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         ?
_chemical_formula_sum            'C35 H52 N2 O'
_chemical_formula_weight         516.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   13.3416(2)
_cell_length_b                   11.50200(10)
_cell_length_c                   20.3224(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.9520(10)
_cell_angle_gamma                90
_cell_volume                     3101.76(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    123.1(4)
_cell_measurement_reflns_used    18025
_cell_measurement_theta_min      3.7810
_cell_measurement_theta_max      80.2080

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_F_000             1136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.494
_shelx_estimated_absorpt_T_min   0.866
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_T_min  0.72277
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'w\ scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            33658
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.790
_diffrn_reflns_theta_max         80.197
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6652
_reflns_number_gt                5730
_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       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1020P)²+1.7497P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     fmap
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6652
_refine_ls_number_parameters     351
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0619
_refine_ls_wR_factor_ref         0.1833
_refine_ls_wR_factor_gt          0.1750
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_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
O1 O 0.63348(8) 0.95786(10) 0.52246(6) 0.0280(3) Uani 1 1 d . . . . .
N1 N 0.52170(10) 0.90188(11) 0.43644(6) 0.0228(3) Uani 1 1 d . . . . .
N2 N 0.66663(10) 0.79600(12) 0.46354(7) 0.0263(3) Uani 1 1 d . . . . .
C1 C 0.60910(11) 0.88878(13) 0.47715(7) 0.0224(3) Uani 1 1 d . . . . .
C2 C 0.48428(11) 0.81241(13) 0.39136(7) 0.0221(3) Uani 1 1 d . . . . .
C3 C 0.51635(11) 0.80970(14) 0.32775(7) 0.0238(3) Uani 1 1 d . . . . .
C4 C 0.48133(12) 0.72004(14) 0.28545(7) 0.0260(3) Uani 1 1 d . . . . .
H4 H 0.502784 0.716996 0.242348 0.031 Uiso 1 1 calc R U . . .
C5 C 0.41590(12) 0.63461(14) 0.30416(8) 0.0264(3) Uani 1 1 d . . . . .
C6 C 0.38528(12) 0.64032(15) 0.36779(8) 0.0271(3) Uani 1 1 d . . . . .
H6 H 0.340370 0.582960 0.381205 0.032 Uiso 1 1 calc R U . . .
C7 C 0.41894(12) 0.72810(14) 0.41221(7) 0.0246(3) Uani 1 1 d . . . . .
C8 C 0.58562(13) 0.90312(14) 0.30573(8) 0.0276(3) Uani 1 1 d . . . . .
H8 H 0.608699 0.950698 0.345632 0.033 Uiso 1 1 calc R U . . .
C9 C 0.68023(15) 0.85234(17) 0.27950(10) 0.0382(4) Uani 1 1 d . . . . .
H9A H 0.715901 0.801647 0.313669 0.046 Uiso 1 1 calc R U . . .
H9B H 0.660263 0.804203 0.239919 0.046 Uiso 1 1 calc R U . . .
C10 C 0.75086(18) 0.9489(2) 0.26149(11) 0.0501(5) Uani 1 1 d . . . . .
H10A H 0.776782 0.991353 0.302091 0.060 Uiso 1 1 calc R U . . .
H10B H 0.809096 0.914086 0.242227 0.060 Uiso 1 1 calc R U . . .
C11 C 0.6985(2) 1.0326(2) 0.21292(11) 0.0547(6) Uani 1 1 d . . . . .
H11A H 0.681200 0.992253 0.170204 0.066 Uiso 1 1 calc R U . . .
H11B H 0.745056 1.097029 0.205283 0.066 Uiso 1 1 calc R U . . .
C12 C 0.6039(2) 1.0820(2) 0.23627(13) 0.0595(6) Uani 1 1 d . . . . .
H12A H 0.568992 1.130713 0.200827 0.071 Uiso 1 1 calc R U . . .
H12B H 0.621928 1.132271 0.275248 0.071 Uiso 1 1 calc R U . . .
C13 C 0.53217(17) 0.98508(18) 0.25493(11) 0.0459(5) Uani 1 1 d . . . . .
H13A H 0.473298 1.020312 0.273233 0.055 Uiso 1 1 calc R U . . .
H13B H 0.507336 0.940699 0.214781 0.055 Uiso 1 1 calc R U . . .
C14 C 0.38087(13) 0.53985(15) 0.25490(8) 0.0306(4) Uani 1 1 d . . . . .
H14 H 0.352281 0.580592 0.213700 0.037 Uiso 1 1 calc R U . . .
C15 C 0.46880(15) 0.46873(17) 0.23604(10) 0.0396(4) Uani 1 1 d . . . . .
H15A H 0.502189 0.430441 0.276101 0.048 Uiso 1 1 calc R U . . .
H15B H 0.518485 0.521273 0.218530 0.048 Uiso 1 1 calc R U . . .
C16 C 0.43689(18) 0.37619(19) 0.18420(11) 0.0468(5) Uani 1 1 d . . . . .
H16A H 0.495795 0.327558 0.176546 0.056 Uiso 1 1 calc R U . . .
H16B H 0.412423 0.414365 0.141900 0.056 Uiso 1 1 calc R U . . .
C17 C 0.3536(2) 0.2992(2) 0.20674(12) 0.0590(7) Uani 1 1 d . . . . .
H17A H 0.331810 0.242431 0.171506 0.071 Uiso 1 1 calc R U . . .
H17B H 0.380064 0.255250 0.246718 0.071 Uiso 1 1 calc R U . . .
C18 C 0.2654(2) 0.3711(3) 0.22188(15) 0.0709(9) Uani 1 1 d . . . . .
H18A H 0.212875 0.319798 0.237200 0.085 Uiso 1 1 calc R U . . .
H18B H 0.236216 0.410896 0.181126 0.085 Uiso 1 1 calc R U . . .
C19 C 0.29706(19) 0.4626(2) 0.27583(13) 0.0573(7) Uani 1 1 d . . . . .
H19A H 0.238158 0.511120 0.283628 0.069 Uiso 1 1 calc R U . . .
H19B H 0.320647 0.422704 0.317762 0.069 Uiso 1 1 calc R U . . .
C20 C 0.38396(12) 0.73495(14) 0.48065(8) 0.0266(3) Uani 1 1 d . . . . .
H20 H 0.428248 0.792834 0.506293 0.032 Uiso 1 1 calc R U . . .
C21 C 0.27579(13) 0.78061(15) 0.47836(8) 0.0298(4) Uani 1 1 d . . . . .
H21A H 0.269800 0.854570 0.453346 0.036 Uiso 1 1 calc R U . . .
H21B H 0.228820 0.723705 0.455282 0.036 Uiso 1 1 calc R U . . .
C22 C 0.24763(15) 0.80046(17) 0.54844(9) 0.0366(4) Uani 1 1 d . . . . .
H22A H 0.291614 0.861459 0.570317 0.044 Uiso 1 1 calc R U . . .
H22B H 0.177051 0.827932 0.546375 0.044 Uiso 1 1 calc R U . . .
C23 C 0.25903(16) 0.68893(18) 0.58892(9) 0.0408(4) Uani 1 1 d . . . . .
H23A H 0.245346 0.705583 0.634938 0.049 Uiso 1 1 calc R U . . .
H23B H 0.208672 0.631445 0.570214 0.049 Uiso 1 1 calc R U . . .
C24 C 0.36413(17) 0.63717(19) 0.58942(9) 0.0412(4) Uani 1 1 d . . . . .
H24A H 0.366270 0.561130 0.612340 0.049 Uiso 1 1 calc R U . . .
H24B H 0.413488 0.689229 0.614376 0.049 Uiso 1 1 calc R U . . .
C25 C 0.39391(16) 0.62049(17) 0.51911(9) 0.0364(4) Uani 1 1 d . . . . .
H25A H 0.464369 0.592539 0.521333 0.044 Uiso 1 1 calc R U . . .
H25B H 0.349904 0.560991 0.495780 0.044 Uiso 1 1 calc R U . . .
C26 C 0.76654(11) 0.76719(13) 0.49596(7) 0.0229(3) Uani 1 1 d . . . . .
C27 C 0.76505(13) 0.74674(16) 0.57048(8) 0.0303(4) Uani 1 1 d . . . . .
H27A H 0.714729 0.686187 0.577968 0.036 Uiso 1 1 calc R U . . .
H27B H 0.745601 0.819353 0.592023 0.036 Uiso 1 1 calc R U . . .
C28 C 0.84472(12) 0.86104(14) 0.48461(8) 0.0288(3) Uani 1 1 d . . . . .
H28A H 0.845435 0.874870 0.436577 0.035 Uiso 1 1 calc R U . . .
H28B H 0.826468 0.934811 0.505459 0.035 Uiso 1 1 calc R U . . .
C29 C 0.79688(13) 0.65362(14) 0.46369(8) 0.0287(3) Uani 1 1 d . . . . .
H29A H 0.746544 0.592554 0.470167 0.034 Uiso 1 1 calc R U . . .
H29B H 0.797965 0.665700 0.415537 0.034 Uiso 1 1 calc R U . . .
C30 C 0.87004(14) 0.70784(17) 0.60084(8) 0.0345(4) Uani 1 1 d . . . . .
H30 H 0.869090 0.695445 0.649476 0.041 Uiso 1 1 calc R U . . .
C31 C 0.94950(13) 0.82168(16) 0.51459(9) 0.0324(4) Uani 1 1 d . . . . .
H31 H 1.000212 0.883068 0.507200 0.039 Uiso 1 1 calc R U . . .
C32 C 0.90100(13) 0.61387(14) 0.49402(8) 0.0296(4) Uani 1 1 d . . . . .
H32 H 0.919369 0.539675 0.472604 0.035 Uiso 1 1 calc R U . . .
C33 C 0.89900(14) 0.59408(16) 0.56835(9) 0.0357(4) Uani 1 1 d . . . . .
H33A H 0.966189 0.568178 0.588208 0.043 Uiso 1 1 calc R U . . .
H33B H 0.849426 0.532731 0.575905 0.043 Uiso 1 1 calc R U . . .
C34 C 0.94751(14) 0.80177(18) 0.58902(9) 0.0375(4) Uani 1 1 d . . . . .
H34A H 1.015110 0.777308 0.608882 0.045 Uiso 1 1 calc R U . . .
H34B H 0.929784 0.875167 0.610472 0.045 Uiso 1 1 calc R U . . .
C35 C 0.97842(13) 0.70759(16) 0.48215(9) 0.0325(4) Uani 1 1 d . . . . .
H35A H 0.980205 0.719469 0.434032 0.039 Uiso 1 1 calc R U . . .
H35B H 1.046279 0.682673 0.501285 0.039 Uiso 1 1 calc R U . . .
H1 H 0.4738(18) 0.954(2) 0.4510(11) 0.039(6) Uiso 1 1 d . . . . .
H2 H 0.6442(16) 0.750(2) 0.4312(11) 0.034(5) Uiso 1 1 d . . . . .


_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
O1 C1 1.2341(19) . ?
N1 C1 1.366(2) . ?
N1 C2 1.4327(19) . ?
N1 H1 0.95(2) . ?
N2 C1 1.3595(19) . ?
N2 C26 1.4624(19) . ?
N2 H2 0.87(2) . ?
C2 C7 1.399(2) . ?
C2 C3 1.404(2) . ?
C3 C4 1.392(2) . ?
C3 C8 1.515(2) . ?
C4 C5 1.393(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(2) . ?
C5 C14 1.520(2) . ?
C6 C7 1.397(2) . ?
C6 H6 0.9500 . ?
C7 C20 1.514(2) . ?
C8 C13 1.520(3) . ?
C8 C9 1.536(2) . ?
C8 H8 1.0000 . ?
C9 C10 1.525(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.499(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.505(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.542(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.512(3) . ?
C14 C19 1.523(3) . ?
C14 H14 1.0000 . ?
C15 C16 1.527(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.528(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.497(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.547(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C25 1.530(2) . ?
C20 C21 1.532(2) . ?
C20 H20 1.0000 . ?
C21 C22 1.527(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.523(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.522(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.534(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C29 1.535(2) . ?
C26 C27 1.535(2) . ?
C26 C28 1.535(2) . ?
C27 C30 1.537(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C31 1.534(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C32 1.530(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C34 1.531(3) . ?
C30 C33 1.533(3) . ?
C30 H30 1.0000 . ?
C31 C34 1.533(3) . ?
C31 C35 1.536(2) . ?
C31 H31 1.0000 . ?
C32 C35 1.529(3) . ?
C32 C33 1.531(2) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 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
C1 N1 C2 121.79(12) . . ?
C1 N1 H1 116.2(14) . . ?
C2 N1 H1 117.1(14) . . ?
C1 N2 C26 126.41(13) . . ?
C1 N2 H2 118.1(15) . . ?
C26 N2 H2 115.4(14) . . ?
O1 C1 N2 123.13(14) . . ?
O1 C1 N1 121.54(13) . . ?
N2 C1 N1 115.33(13) . . ?
C7 C2 C3 121.51(14) . . ?
C7 C2 N1 119.41(13) . . ?
C3 C2 N1 119.06(14) . . ?
C4 C3 C2 118.06(14) . . ?
C4 C3 C8 121.27(13) . . ?
C2 C3 C8 120.66(13) . . ?
C3 C4 C5 122.26(14) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
C4 C5 C6 118.09(14) . . ?
C4 C5 C14 118.97(14) . . ?
C6 C5 C14 122.93(15) . . ?
C7 C6 C5 121.78(15) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C6 C7 C2 118.29(14) . . ?
C6 C7 C20 121.47(14) . . ?
C2 C7 C20 120.22(13) . . ?
C3 C8 C13 112.51(15) . . ?
C3 C8 C9 112.42(14) . . ?
C13 C8 C9 110.17(15) . . ?
C3 C8 H8 107.1 . . ?
C13 C8 H8 107.1 . . ?
C9 C8 H8 107.1 . . ?
C10 C9 C8 110.91(17) . . ?
C10 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.0 . . ?
C11 C10 C9 111.6(2) . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C10 C11 C12 112.58(18) . . ?
C10 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 C13 111.50(19) . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C8 C13 C12 110.85(19) . . ?
C8 C13 H13A 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C15 C14 C5 111.18(14) . . ?
C15 C14 C19 111.51(17) . . ?
C5 C14 C19 114.76(14) . . ?
C15 C14 H14 106.3 . . ?
C5 C14 H14 106.3 . . ?
C19 C14 H14 106.3 . . ?
C14 C15 C16 112.58(17) . . ?
C14 C15 H15A 109.1 . . ?
C16 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C15 C16 C17 110.91(18) . . ?
C15 C16 H16A 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 108.0 . . ?
C18 C17 C16 110.7(2) . . ?
C18 C17 H17A 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C17 C18 C19 111.0(2) . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C14 C19 C18 110.72(18) . . ?
C14 C19 H19A 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C7 C20 C25 113.94(14) . . ?
C7 C20 C21 111.65(13) . . ?
C25 C20 C21 110.01(14) . . ?
C7 C20 H20 106.9 . . ?
C25 C20 H20 106.9 . . ?
C21 C20 H20 106.9 . . ?
C22 C21 C20 110.18(14) . . ?
C22 C21 H21A 109.6 . . ?
C20 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
C20 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C23 C22 C21 110.93(15) . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C22 111.92(16) . . ?
C24 C23 H23A 109.2 . . ?
C22 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 C25 111.72(16) . . ?
C23 C24 H24A 109.3 . . ?
C25 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C25 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
C20 C25 C24 110.55(15) . . ?
C20 C25 H25A 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
N2 C26 C29 105.59(12) . . ?
N2 C26 C27 112.01(13) . . ?
C29 C26 C27 108.79(13) . . ?
N2 C26 C28 112.01(13) . . ?
C29 C26 C28 108.72(13) . . ?
C27 C26 C28 109.55(13) . . ?
C26 C27 C30 109.64(13) . . ?
C26 C27 H27A 109.7 . . ?
C30 C27 H27A 109.7 . . ?
C26 C27 H27B 109.7 . . ?
C30 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C31 C28 C26 109.76(13) . . ?
C31 C28 H28A 109.7 . . ?
C26 C28 H28A 109.7 . . ?
C31 C28 H28B 109.7 . . ?
C26 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C32 C29 C26 110.54(13) . . ?
C32 C29 H29A 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C32 C29 H29B 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C34 C30 C33 109.29(15) . . ?
C34 C30 C27 109.47(15) . . ?
C33 C30 C27 109.60(15) . . ?
C34 C30 H30 109.5 . . ?
C33 C30 H30 109.5 . . ?
C27 C30 H30 109.5 . . ?
C34 C31 C28 109.13(14) . . ?
C34 C31 C35 109.08(15) . . ?
C28 C31 C35 109.93(14) . . ?
C34 C31 H31 109.6 . . ?
C28 C31 H31 109.6 . . ?
C35 C31 H31 109.6 . . ?
C35 C32 C29 109.00(14) . . ?
C35 C32 C33 109.99(14) . . ?
C29 C32 C33 109.51(14) . . ?
C35 C32 H32 109.4 . . ?
C29 C32 H32 109.4 . . ?
C33 C32 H32 109.4 . . ?
C32 C33 C30 109.21(14) . . ?
C32 C33 H33A 109.8 . . ?
C30 C33 H33A 109.8 . . ?
C32 C33 H33B 109.8 . . ?
C30 C33 H33B 109.8 . . ?
H33A C33 H33B 108.3 . . ?
C30 C34 C31 109.96(14) . . ?
C30 C34 H34A 109.7 . . ?
C31 C34 H34A 109.7 . . ?
C30 C34 H34B 109.7 . . ?
C31 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
C32 C35 C31 109.31(13) . . ?
C32 C35 H35A 109.8 . . ?
C31 C35 H35A 109.8 . . ?
C32 C35 H35B 109.8 . . ?
C31 C35 H35B 109.8 . . ?
H35A C35 H35B 108.3 . . ?

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
C26 N2 C1 O1 -4.2(3) . . . . ?
C26 N2 C1 N1 175.05(14) . . . . ?
C2 N1 C1 O1 -169.13(14) . . . . ?
C2 N1 C1 N2 11.6(2) . . . . ?
C1 N1 C2 C7 90.08(18) . . . . ?
C1 N1 C2 C3 -88.21(18) . . . . ?
C7 C2 C3 C4 -0.1(2) . . . . ?
N1 C2 C3 C4 178.16(13) . . . . ?
C7 C2 C3 C8 178.88(14) . . . . ?
N1 C2 C3 C8 -2.9(2) . . . . ?
C2 C3 C4 C5 0.3(2) . . . . ?
C8 C3 C4 C5 -178.62(15) . . . . ?
C3 C4 C5 C6 -0.1(2) . . . . ?
C3 C4 C5 C14 179.79(15) . . . . ?
C4 C5 C6 C7 -0.4(2) . . . . ?
C14 C5 C6 C7 179.73(15) . . . . ?
C5 C6 C7 C2 0.6(2) . . . . ?
C5 C6 C7 C20 178.89(15) . . . . ?
C3 C2 C7 C6 -0.4(2) . . . . ?
N1 C2 C7 C6 -178.61(14) . . . . ?
C3 C2 C7 C20 -178.67(14) . . . . ?
N1 C2 C7 C20 3.1(2) . . . . ?
C4 C3 C8 C13 70.6(2) . . . . ?
C2 C3 C8 C13 -108.35(18) . . . . ?
C4 C3 C8 C9 -54.5(2) . . . . ?
C2 C3 C8 C9 126.57(16) . . . . ?
C3 C8 C9 C10 -176.80(16) . . . . ?
C13 C8 C9 C10 56.8(2) . . . . ?
C8 C9 C10 C11 -55.6(2) . . . . ?
C9 C10 C11 C12 54.3(3) . . . . ?
C10 C11 C12 C13 -53.7(3) . . . . ?
C3 C8 C13 C12 177.39(17) . . . . ?
C9 C8 C13 C12 -56.3(2) . . . . ?
C11 C12 C13 C8 54.9(3) . . . . ?
C4 C5 C14 C15 61.7(2) . . . . ?
C6 C5 C14 C15 -118.43(18) . . . . ?
C4 C5 C14 C19 -170.63(19) . . . . ?
C6 C5 C14 C19 9.3(3) . . . . ?
C5 C14 C15 C16 -177.40(16) . . . . ?
C19 C14 C15 C16 53.2(2) . . . . ?
C14 C15 C16 C17 -54.0(3) . . . . ?
C15 C16 C17 C18 56.4(3) . . . . ?
C16 C17 C18 C19 -58.0(3) . . . . ?
C15 C14 C19 C18 -53.7(3) . . . . ?
C5 C14 C19 C18 178.8(2) . . . . ?
C17 C18 C19 C14 56.8(3) . . . . ?
C6 C7 C20 C25 50.2(2) . . . . ?
C2 C7 C20 C25 -131.51(16) . . . . ?
C6 C7 C20 C21 -75.15(19) . . . . ?
C2 C7 C20 C21 103.11(17) . . . . ?
C7 C20 C21 C22 -173.08(14) . . . . ?
C25 C20 C21 C22 59.39(18) . . . . ?
C20 C21 C22 C23 -57.6(2) . . . . ?
C21 C22 C23 C24 54.7(2) . . . . ?
C22 C23 C24 C25 -53.3(2) . . . . ?
C7 C20 C25 C24 175.94(15) . . . . ?
C21 C20 C25 C24 -57.8(2) . . . . ?
C23 C24 C25 C20 54.8(2) . . . . ?
C1 N2 C26 C29 178.69(15) . . . . ?
C1 N2 C26 C27 60.4(2) . . . . ?
C1 N2 C26 C28 -63.1(2) . . . . ?
N2 C26 C27 C30 175.72(14) . . . . ?
C29 C26 C27 C30 59.37(18) . . . . ?
C28 C26 C27 C30 -59.35(18) . . . . ?
N2 C26 C28 C31 -175.24(13) . . . . ?
C29 C26 C28 C31 -58.94(17) . . . . ?
C27 C26 C28 C31 59.83(17) . . . . ?
N2 C26 C29 C32 -179.72(14) . . . . ?
C27 C26 C29 C32 -59.32(18) . . . . ?
C28 C26 C29 C32 59.92(17) . . . . ?
C26 C27 C30 C34 59.32(18) . . . . ?
C26 C27 C30 C33 -60.53(19) . . . . ?
C26 C28 C31 C34 -59.92(18) . . . . ?
C26 C28 C31 C35 59.67(18) . . . . ?
C26 C29 C32 C35 -60.62(18) . . . . ?
C26 C29 C32 C33 59.75(19) . . . . ?
C35 C32 C33 C30 60.16(18) . . . . ?
C29 C32 C33 C30 -59.61(19) . . . . ?
C34 C30 C33 C32 -59.70(19) . . . . ?
C27 C30 C33 C32 60.26(19) . . . . ?
C33 C30 C34 C31 60.18(18) . . . . ?
C27 C30 C34 C31 -59.86(18) . . . . ?
C28 C31 C34 C30 60.05(18) . . . . ?
C35 C31 C34 C30 -60.06(18) . . . . ?
C29 C32 C35 C31 59.86(18) . . . . ?
C33 C32 C35 C31 -60.22(18) . . . . ?
C34 C31 C35 C32 59.68(18) . . . . ?
C28 C31 C35 C32 -59.93(18) . . . . ?

_refine_diff_density_max         0.933
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.056



# start Validation Reply Form
_vrf_PLAT097_cj1693              
;
PROBLEM: Large Reported Max. (Positive) Residual Density 0.93 eA-3
RESPONSE: This is due to a minor component of disorder asscoiated with
a cyclohexyl group. The current model provides a satisfactory solution to
the dataset thus obtained. 
;
# end Validation Reply Form

####################################################################### 
# 
# 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_cj1695
_database_code_depnum_ccdc_archive 'CCDC 2375861'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2024-08-06 deposited with the CCDC.	2024-08-26 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         ?
_chemical_formula_sum            'C24 H35 N3'
_chemical_formula_weight         365.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 '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                   14.7377(2)
_cell_length_b                   12.0636(2)
_cell_length_c                   12.0363(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.9570(10)
_cell_angle_gamma                90
_cell_volume                     2093.50(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    123.01(10)
_cell_measurement_reflns_used    10203
_cell_measurement_theta_min      4.7610
_cell_measurement_theta_max      79.3370

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_F_000             800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.516
_shelx_estimated_absorpt_T_min   0.772
_shelx_estimated_absorpt_T_max   0.882
_exptl_absorpt_correction_T_min  0.238
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.70a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'w\ scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            16061
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.780
_diffrn_reflns_theta_max         79.941
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4482
_reflns_number_gt                4050
_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       'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0545P)²+0.4800P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     fmap
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4482
_refine_ls_number_parameters     244
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.1081
_refine_ls_wR_factor_gt          0.1050
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.087
_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 0.63229(6) 0.48930(8) 0.51325(7) 0.0247(2) Uani 1 1 d . U . . .
N2 N 0.62727(7) 0.55638(8) 0.58684(8) 0.0274(2) Uani 1 1 d . U . . .
N3 N 0.61682(13) 0.60823(11) 0.66114(11) 0.0634(4) Uani 1 1 d . U . . .
C1 C 0.67780(7) 0.52183(8) 0.42243(8) 0.0192(2) Uani 1 1 d . . . . .
C2 C 0.76411(7) 0.47362(8) 0.42182(8) 0.0197(2) Uani 1 1 d . . . . .
C3 C 0.80442(7) 0.49660(8) 0.32901(8) 0.0202(2) Uani 1 1 d . . . . .
H3 H 0.863523 0.466124 0.327131 0.024 Uiso 1 1 calc R U . . .
C4 C 0.76031(7) 0.56306(8) 0.23901(8) 0.0198(2) Uani 1 1 d . . . . .
C5 C 0.67427(7) 0.60845(8) 0.24338(8) 0.0208(2) Uani 1 1 d . . . . .
H5 H 0.644186 0.654264 0.182622 0.025 Uiso 1 1 calc R U . . .
C6 C 0.63071(6) 0.58888(8) 0.33409(8) 0.0194(2) Uani 1 1 d . . . . .
C7 C 0.81098(7) 0.40097(9) 0.51998(8) 0.0219(2) Uani 1 1 d . . . . .
H7 H 0.760539 0.365735 0.551960 0.026 Uiso 1 1 calc R U . . .
C8 C 0.87005(7) 0.30668(9) 0.48732(9) 0.0262(2) Uani 1 1 d . . . . .
H8A H 0.831820 0.260848 0.427047 0.031 Uiso 1 1 calc R U . . .
H8B H 0.922116 0.338061 0.457089 0.031 Uiso 1 1 calc R U . . .
C9 C 0.90820(8) 0.23433(10) 0.59074(10) 0.0298(2) Uani 1 1 d . . . . .
H9A H 0.855990 0.199140 0.617609 0.036 Uiso 1 1 calc R U . . .
H9B H 0.947061 0.174686 0.568565 0.036 Uiso 1 1 calc R U . . .
C10 C 0.96576(8) 0.30184(11) 0.68660(9) 0.0308(3) Uani 1 1 d . . . . .
H10A H 1.021760 0.330273 0.662680 0.037 Uiso 1 1 calc R U . . .
H10B H 0.986202 0.253680 0.753720 0.037 Uiso 1 1 calc R U . . .
C11 C 0.90999(9) 0.39895(12) 0.71869(9) 0.0365(3) Uani 1 1 d . . . . .
H11A H 0.950642 0.445142 0.776452 0.044 Uiso 1 1 calc R U . . .
H11B H 0.858961 0.370206 0.752630 0.044 Uiso 1 1 calc R U . . .
C12 C 0.86949(8) 0.47043(10) 0.61559(9) 0.0290(2) Uani 1 1 d . . . . .
H12A H 0.920601 0.506564 0.587256 0.035 Uiso 1 1 calc R U . . .
H12B H 0.830343 0.529356 0.638498 0.035 Uiso 1 1 calc R U . . .
C13 C 0.80350(7) 0.58049(9) 0.13652(8) 0.0208(2) Uani 1 1 d . . . . .
H13 H 0.867524 0.548711 0.155316 0.025 Uiso 1 1 calc R U . . .
C14 C 0.81256(7) 0.70285(9) 0.10623(8) 0.0234(2) Uani 1 1 d . . . . .
H14A H 0.750049 0.736088 0.083385 0.028 Uiso 1 1 calc R U . . .
H14B H 0.846468 0.743358 0.173714 0.028 Uiso 1 1 calc R U . . .
C15 C 0.86454(8) 0.71447(10) 0.00895(9) 0.0276(2) Uani 1 1 d . . . . .
H15A H 0.867684 0.793756 -0.011158 0.033 Uiso 1 1 calc R U . . .
H15B H 0.928796 0.686992 0.034318 0.033 Uiso 1 1 calc R U . . .
C16 C 0.81684(8) 0.64967(10) -0.09545(9) 0.0282(2) Uani 1 1 d . . . . .
H16A H 0.855509 0.652566 -0.153541 0.034 Uiso 1 1 calc R U . . .
H16B H 0.756455 0.684796 -0.127936 0.034 Uiso 1 1 calc R U . . .
C17 C 0.80092(9) 0.52897(10) -0.06704(9) 0.0305(2) Uani 1 1 d . . . . .
H17A H 0.861466 0.490590 -0.046603 0.037 Uiso 1 1 calc R U . . .
H17B H 0.763937 0.491937 -0.134944 0.037 Uiso 1 1 calc R U . . .
C18 C 0.75021(8) 0.51888(9) 0.03146(9) 0.0254(2) Uani 1 1 d . . . . .
H18A H 0.744155 0.439677 0.050201 0.031 Uiso 1 1 calc R U . . .
H18B H 0.687087 0.550422 0.008517 0.031 Uiso 1 1 calc R U . . .
C19 C 0.53606(6) 0.63694(8) 0.33695(8) 0.0200(2) Uani 1 1 d . . . . .
H19 H 0.506579 0.587198 0.385771 0.024 Uiso 1 1 calc R U . . .
C20 C 0.47088(7) 0.64176(10) 0.21979(9) 0.0260(2) Uani 1 1 d . . . . .
H20A H 0.498449 0.689816 0.168865 0.031 Uiso 1 1 calc R U . . .
H20B H 0.463683 0.566464 0.186425 0.031 Uiso 1 1 calc R U . . .
C21 C 0.37555(7) 0.68709(10) 0.22826(9) 0.0287(2) Uani 1 1 d . . . . .
H21A H 0.336044 0.692676 0.151197 0.034 Uiso 1 1 calc R U . . .
H21B H 0.345369 0.635087 0.272958 0.034 Uiso 1 1 calc R U . . .
C22 C 0.38364(8) 0.80056(10) 0.28438(10) 0.0323(3) Uani 1 1 d . . . . .
H22A H 0.321461 0.825580 0.292887 0.039 Uiso 1 1 calc R U . . .
H22B H 0.407252 0.854523 0.235236 0.039 Uiso 1 1 calc R U . . .
C23 C 0.44875(8) 0.79771(10) 0.40080(10) 0.0302(2) Uani 1 1 d . . . . .
H23A H 0.421793 0.750060 0.452623 0.036 Uiso 1 1 calc R U . . .
H23B H 0.455620 0.873450 0.433107 0.036 Uiso 1 1 calc R U . . .
C24 C 0.54415(7) 0.75283(9) 0.39180(8) 0.0236(2) Uani 1 1 d . . . . .
H24A H 0.584323 0.748666 0.468564 0.028 Uiso 1 1 calc R U . . .
H24B H 0.573486 0.804253 0.345636 0.028 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 N2 1.2134(13) . ?
N1 C1 1.4500(12) . ?
N2 N3 1.1277(15) . ?
C1 C2 1.4000(14) . ?
C1 C6 1.4003(14) . ?
C2 C3 1.3975(13) . ?
C2 C7 1.5176(13) . ?
C3 C4 1.3954(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.3921(14) . ?
C4 C13 1.5155(12) . ?
C5 C6 1.3966(13) . ?
C5 H5 0.9500 . ?
C6 C19 1.5176(13) . ?
C7 C8 1.5324(14) . ?
C7 C12 1.5358(14) . ?
C7 H7 1.0000 . ?
C8 C9 1.5289(15) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.5194(17) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.5260(17) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.5274(15) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.5328(14) . ?
C13 C18 1.5352(14) . ?
C13 H13 1.0000 . ?
C14 C15 1.5328(13) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.5226(15) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.5250(16) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.5317(14) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.5341(14) . ?
C19 C24 1.5400(14) . ?
C19 H19 1.0000 . ?
C20 C21 1.5305(14) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.5202(17) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.5259(16) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.5312(14) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 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 N1 C1 118.52(9) . . ?
N3 N2 N1 171.07(12) . . ?
C2 C1 C6 122.94(8) . . ?
C2 C1 N1 117.01(9) . . ?
C6 C1 N1 119.67(8) . . ?
C3 C2 C1 117.32(9) . . ?
C3 C2 C7 122.45(9) . . ?
C1 C2 C7 120.22(8) . . ?
C4 C3 C2 121.85(9) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C5 C4 C3 118.57(8) . . ?
C5 C4 C13 121.04(9) . . ?
C3 C4 C13 120.32(8) . . ?
C4 C5 C6 122.20(9) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 117.10(9) . . ?
C5 C6 C19 121.79(9) . . ?
C1 C6 C19 121.11(8) . . ?
C2 C7 C8 114.84(8) . . ?
C2 C7 C12 111.26(9) . . ?
C8 C7 C12 109.67(8) . . ?
C2 C7 H7 106.9 . . ?
C8 C7 H7 106.9 . . ?
C12 C7 H7 106.9 . . ?
C9 C8 C7 110.34(9) . . ?
C9 C8 H8A 109.6 . . ?
C7 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C10 C9 C8 111.44(9) . . ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C9 C10 C11 111.01(9) . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C10 C11 C12 111.60(9) . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 C7 111.41(10) . . ?
C11 C12 H12A 109.3 . . ?
C7 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C7 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C4 C13 C14 113.53(8) . . ?
C4 C13 C18 111.95(8) . . ?
C14 C13 C18 108.98(8) . . ?
C4 C13 H13 107.4 . . ?
C14 C13 H13 107.4 . . ?
C18 C13 H13 107.4 . . ?
C15 C14 C13 110.59(8) . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C16 C15 C14 111.41(9) . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 C17 111.80(9) . . ?
C15 C16 H16A 109.3 . . ?
C17 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
C17 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C16 C17 C18 111.83(9) . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 C13 110.53(9) . . ?
C17 C18 H18A 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C6 C19 C20 113.40(8) . . ?
C6 C19 C24 111.51(8) . . ?
C20 C19 C24 109.74(8) . . ?
C6 C19 H19 107.3 . . ?
C20 C19 H19 107.3 . . ?
C24 C19 H19 107.3 . . ?
C21 C20 C19 111.16(8) . . ?
C21 C20 H20A 109.4 . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C22 C21 C20 111.27(9) . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C23 111.36(9) . . ?
C21 C22 H22A 109.4 . . ?
C23 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C23 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 C24 110.80(9) . . ?
C22 C23 H23A 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C23 C24 C19 111.14(9) . . ?
C23 C24 H24A 109.4 . . ?
C19 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C19 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?

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
N2 N1 C1 C2 109.16(11) . . . . ?
N2 N1 C1 C6 -77.68(13) . . . . ?
C6 C1 C2 C3 1.34(14) . . . . ?
N1 C1 C2 C3 174.25(9) . . . . ?
C6 C1 C2 C7 -179.49(9) . . . . ?
N1 C1 C2 C7 -6.57(13) . . . . ?
C1 C2 C3 C4 -1.21(14) . . . . ?
C7 C2 C3 C4 179.64(9) . . . . ?
C2 C3 C4 C5 0.82(15) . . . . ?
C2 C3 C4 C13 -176.30(9) . . . . ?
C3 C4 C5 C6 -0.53(15) . . . . ?
C13 C4 C5 C6 176.58(9) . . . . ?
C4 C5 C6 C1 0.63(15) . . . . ?
C4 C5 C6 C19 -178.80(9) . . . . ?
C2 C1 C6 C5 -1.06(14) . . . . ?
N1 C1 C6 C5 -173.79(9) . . . . ?
C2 C1 C6 C19 178.37(9) . . . . ?
N1 C1 C6 C19 5.64(14) . . . . ?
C3 C2 C7 C8 -33.10(13) . . . . ?
C1 C2 C7 C8 147.77(9) . . . . ?
C3 C2 C7 C12 92.22(11) . . . . ?
C1 C2 C7 C12 -86.91(11) . . . . ?
C2 C7 C8 C9 -176.03(9) . . . . ?
C12 C7 C8 C9 57.82(11) . . . . ?
C7 C8 C9 C10 -58.01(12) . . . . ?
C8 C9 C10 C11 55.69(12) . . . . ?
C9 C10 C11 C12 -54.09(14) . . . . ?
C10 C11 C12 C7 55.15(13) . . . . ?
C2 C7 C12 C11 175.09(9) . . . . ?
C8 C7 C12 C11 -56.75(11) . . . . ?
C5 C4 C13 C14 54.99(13) . . . . ?
C3 C4 C13 C14 -127.96(10) . . . . ?
C5 C4 C13 C18 -68.92(12) . . . . ?
C3 C4 C13 C18 108.13(11) . . . . ?
C4 C13 C14 C15 174.89(8) . . . . ?
C18 C13 C14 C15 -59.60(11) . . . . ?
C13 C14 C15 C16 57.00(12) . . . . ?
C14 C15 C16 C17 -53.13(13) . . . . ?
C15 C16 C17 C18 52.88(13) . . . . ?
C16 C17 C18 C13 -56.15(12) . . . . ?
C4 C13 C18 C17 -174.51(9) . . . . ?
C14 C13 C18 C17 59.07(11) . . . . ?
C5 C6 C19 C20 35.84(13) . . . . ?
C1 C6 C19 C20 -143.57(9) . . . . ?
C5 C6 C19 C24 -88.64(11) . . . . ?
C1 C6 C19 C24 91.95(11) . . . . ?
C6 C19 C20 C21 178.04(9) . . . . ?
C24 C19 C20 C21 -56.52(11) . . . . ?
C19 C20 C21 C22 56.33(12) . . . . ?
C20 C21 C22 C23 -55.59(13) . . . . ?
C21 C22 C23 C24 55.71(13) . . . . ?
C22 C23 C24 C19 -56.65(12) . . . . ?
C6 C19 C24 C23 -176.60(8) . . . . ?
C20 C19 C24 C23 56.90(11) . . . . ?

_refine_diff_density_max         0.276
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.040



####################################################################### 
# 
# 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_cj1690
_database_code_depnum_ccdc_archive 'CCDC 2375858'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2024-08-06 deposited with the CCDC.	2024-08-26 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         ?
_chemical_formula_sum            'C58 H97 N3 O3.50 Si2 Sn'
_chemical_formula_weight         1067.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

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

_cell_length_a                   25.1156(4)
_cell_length_b                   18.2987(2)
_cell_length_c                   24.1950(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11119.6(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    123.0(2)
_cell_measurement_reflns_used    26519
_cell_measurement_theta_min      4.0330
_cell_measurement_theta_max      78.1970

_exptl_crystal_description       plate
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_F_000             4576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    4.417
_shelx_estimated_absorpt_T_min   0.487
_shelx_estimated_absorpt_T_max   0.619
_exptl_absorpt_correction_T_min  0.69084
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'w\ scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            61675
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.503
_diffrn_reflns_theta_max         80.617
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11906
_reflns_number_gt                9678
_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       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0785P)²+21.5382P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     fmap
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11906
_refine_ls_number_parameters     681
_refine_ls_number_restraints     273
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1523
_refine_ls_wR_factor_gt          0.1398
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.061
_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
Sn1 Sn 0.67458(2) 0.19896(2) 0.62398(2) 0.02533(9) Uani 1 1 d . . . . .
Si1 Si 0.57653(4) 0.09322(6) 0.65044(4) 0.0322(2) Uani 1 1 d . . . . .
Si2 Si 0.64315(4) 0.16024(6) 0.74850(4) 0.0328(2) Uani 1 1 d . . . . .
O1 O 0.59589(11) 0.13926(16) 0.70502(10) 0.0389(6) Uani 1 1 d . . . . .
O2 O 0.73766(10) 0.11110(14) 0.60512(10) 0.0316(5) Uani 1 1 d . . . . .
O3 O 0.9966(10) 0.2944(8) 0.7960(7) 0.124(5) Uani 0.5 1 d D U P A -1
O4 O 0.9930(6) 0.0988(11) 0.5901(5) 0.114(5) Uani 0.434(17) 1 d D U P B 1
O5 O 0.9908(5) 0.1529(11) 0.5996(6) 0.143(5) Uani 0.566(17) 1 d D U P B 2
N1 N 0.61626(12) 0.12865(16) 0.59840(11) 0.0285(6) Uani 1 1 d . . . . .
N2 N 0.69325(13) 0.19220(16) 0.70618(11) 0.0293(6) Uani 1 1 d . . . . .
N3 N 0.69848(13) 0.29106(17) 0.59245(12) 0.0318(7) Uani 1 1 d . . . . .
C1 C 0.60622(15) 0.1197(2) 0.53790(13) 0.0293(7) Uani 1 1 d . . . . .
C2 C 0.56583(17) 0.1755(2) 0.51703(14) 0.0355(8) Uani 1 1 d . . . . .
H2A H 0.579538 0.225462 0.523768 0.043 Uiso 1 1 calc R U . . .
H2B H 0.532102 0.169952 0.537788 0.043 Uiso 1 1 calc R U . . .
C3 C 0.65777(17) 0.1294(3) 0.50504(15) 0.0388(9) Uani 1 1 d . . . . .
H3A H 0.684082 0.092444 0.517132 0.047 Uiso 1 1 calc R U . . .
H3B H 0.672821 0.178408 0.512605 0.047 Uiso 1 1 calc R U . . .
C4 C 0.58537(19) 0.0422(2) 0.52611(15) 0.0398(9) Uani 1 1 d . . . . .
H4A H 0.551828 0.033908 0.546685 0.048 Uiso 1 1 calc R U . . .
H4B H 0.611787 0.005653 0.538734 0.048 Uiso 1 1 calc R U . . .
C5 C 0.5753(2) 0.0328(2) 0.46353(16) 0.0468(11) Uani 1 1 d . . . . .
H5 H 0.561693 -0.017667 0.456459 0.056 Uiso 1 1 calc R U . . .
C6 C 0.55495(18) 0.1655(2) 0.45470(15) 0.0401(9) Uani 1 1 d . . . . .
H6 H 0.527991 0.202214 0.442270 0.048 Uiso 1 1 calc R U . . .
C7 C 0.64774(19) 0.1212(3) 0.44242(15) 0.0443(10) Uani 1 1 d . . . . .
H7 H 0.681856 0.128823 0.421910 0.053 Uiso 1 1 calc R U . . .
C8 C 0.5335(2) 0.0882(3) 0.44469(17) 0.0487(11) Uani 1 1 d . . . . .
H8A H 0.500059 0.080947 0.465685 0.058 Uiso 1 1 calc R U . . .
H8B H 0.525692 0.081295 0.404914 0.058 Uiso 1 1 calc R U . . .
C9 C 0.60672(19) 0.1772(3) 0.42326(16) 0.0436(10) Uani 1 1 d . . . . .
H9A H 0.620223 0.227214 0.430118 0.052 Uiso 1 1 calc R U . . .
H9B H 0.600374 0.171716 0.383094 0.052 Uiso 1 1 calc R U . . .
C10 C 0.6269(2) 0.0439(3) 0.43127(17) 0.0503(11) Uani 1 1 d . . . . .
H10A H 0.620300 0.037375 0.391237 0.060 Uiso 1 1 calc R U . . .
H10B H 0.653741 0.007362 0.443017 0.060 Uiso 1 1 calc R U . . .
C11 C 0.50374(17) 0.1091(2) 0.64374(17) 0.0407(9) Uani 1 1 d . . . . .
H11A H 0.485822 0.093699 0.677772 0.061 Uiso 1 1 calc R U . . .
H11B H 0.489910 0.080878 0.612482 0.061 Uiso 1 1 calc R U . . .
H11C H 0.497116 0.161262 0.637443 0.061 Uiso 1 1 calc R U . . .
C12 C 0.5875(2) -0.0055(3) 0.66369(19) 0.0493(11) Uani 1 1 d . . . . .
H12A H 0.625775 -0.015060 0.666922 0.074 Uiso 1 1 calc R U . . .
H12B H 0.572861 -0.034105 0.633005 0.074 Uiso 1 1 calc R U . . .
H12C H 0.569691 -0.019492 0.698135 0.074 Uiso 1 1 calc R U . . .
C13 C 0.61363(18) 0.2283(3) 0.79679(16) 0.0443(10) Uani 1 1 d . . . . .
H13A H 0.601102 0.270799 0.775810 0.066 Uiso 1 1 calc R U . . .
H13B H 0.640645 0.243934 0.823530 0.066 Uiso 1 1 calc R U . . .
H13C H 0.583596 0.206120 0.816453 0.066 Uiso 1 1 calc R U . . .
C14 C 0.6614(2) 0.0764(3) 0.78890(17) 0.0483(11) Uani 1 1 d . . . . .
H14A H 0.629473 0.056663 0.806846 0.072 Uiso 1 1 calc R U . . .
H14B H 0.687801 0.089160 0.817083 0.072 Uiso 1 1 calc R U . . .
H14C H 0.676309 0.039634 0.763889 0.072 Uiso 1 1 calc R U . . .
C15 C 0.73998(15) 0.2353(2) 0.72528(13) 0.0306(7) Uani 1 1 d . . . . .
C16 C 0.72718(18) 0.3179(2) 0.72703(16) 0.0382(9) Uani 1 1 d . . . . .
H16A H 0.716479 0.334542 0.689720 0.046 Uiso 1 1 calc R U . . .
H16B H 0.696961 0.326511 0.752473 0.046 Uiso 1 1 calc R U . . .
C17 C 0.78795(16) 0.2238(2) 0.68669(14) 0.0356(8) Uani 1 1 d . . . . .
H17A H 0.778211 0.238749 0.648677 0.043 Uiso 1 1 calc R U . . .
H17B H 0.797438 0.171341 0.685928 0.043 Uiso 1 1 calc R U . . .
C18 C 0.75705(17) 0.2113(2) 0.78365(14) 0.0353(8) Uani 1 1 d . . . . .
H18A H 0.726881 0.217713 0.809537 0.042 Uiso 1 1 calc R U . . .
H18B H 0.766656 0.158824 0.783123 0.042 Uiso 1 1 calc R U . . .
C19 C 0.7757(2) 0.3621(2) 0.74653(18) 0.0474(10) Uani 1 1 d . . . . .
H19 H 0.766373 0.415209 0.747153 0.057 Uiso 1 1 calc R U . . .
C20 C 0.83638(18) 0.2687(3) 0.70622(16) 0.0435(10) Uani 1 1 d . . . . .
H20 H 0.867000 0.260616 0.680524 0.052 Uiso 1 1 calc R U . . .
C21 C 0.80482(17) 0.2562(2) 0.80385(15) 0.0403(9) Uani 1 1 d . . . . .
H21 H 0.814933 0.239982 0.841893 0.048 Uiso 1 1 calc R U . . .
C22 C 0.8219(2) 0.3500(3) 0.70729(19) 0.0543(13) Uani 1 1 d . . . . .
H22A H 0.853053 0.379005 0.719579 0.065 Uiso 1 1 calc R U . . .
H22B H 0.812005 0.366413 0.669679 0.065 Uiso 1 1 calc R U . . .
C23 C 0.85169(18) 0.2441(3) 0.76466(16) 0.0445(10) Uani 1 1 d . . . . .
H23A H 0.861449 0.191698 0.764252 0.053 Uiso 1 1 calc R U . . .
H23B H 0.882905 0.272340 0.777634 0.053 Uiso 1 1 calc R U . . .
C24 C 0.7913(2) 0.3376(3) 0.80482(17) 0.0484(11) Uani 1 1 d . . . . .
H24A H 0.822415 0.365968 0.817759 0.058 Uiso 1 1 calc R U . . .
H24B H 0.761361 0.346521 0.830630 0.058 Uiso 1 1 calc R U . . .
C25 C 0.67975(15) 0.3249(2) 0.54478(14) 0.0292(7) Uani 1 1 d . . . . .
C26 C 0.71629(15) 0.33556(19) 0.50074(13) 0.0288(7) Uani 1 1 d . . . . .
C27 C 0.70186(16) 0.3793(2) 0.45553(14) 0.0325(8) Uani 1 1 d . . . . .
H27 H 0.726889 0.386441 0.426596 0.039 Uiso 1 1 calc R U . . .
C28 C 0.65238(16) 0.4124(2) 0.45157(14) 0.0337(8) Uani 1 1 d . . . . .
C29 C 0.61631(15) 0.3998(2) 0.49446(14) 0.0314(7) Uani 1 1 d . . . . .
H29 H 0.581952 0.421286 0.492233 0.038 Uiso 1 1 calc R U . . .
C30 C 0.62850(15) 0.3572(2) 0.54013(13) 0.0292(7) Uani 1 1 d . . . . .
C31 C 0.77250(16) 0.30485(19) 0.50483(14) 0.0310(7) Uani 1 1 d . . . . .
H31 H 0.770864 0.262437 0.530845 0.037 Uiso 1 1 calc R U . . .
C32 C 0.81014(18) 0.3605(2) 0.5304(2) 0.0472(10) Uani 1 1 d . . . . .
H32A H 0.795845 0.376350 0.566627 0.057 Uiso 1 1 calc R U . . .
H32B H 0.812215 0.404046 0.506189 0.057 Uiso 1 1 calc R U . . .
C33 C 0.86627(19) 0.3289(3) 0.5385(2) 0.0569(13) Uani 1 1 d . . . . .
H33A H 0.890112 0.367341 0.553213 0.068 Uiso 1 1 calc R U . . .
H33B H 0.864878 0.288674 0.565835 0.068 Uiso 1 1 calc R U . . .
C34 C 0.8887(2) 0.3001(3) 0.4841(3) 0.0603(14) Uani 1 1 d . . . . .
H34A H 0.893669 0.341218 0.458002 0.072 Uiso 1 1 calc R U . . .
H34B H 0.923814 0.277265 0.490714 0.072 Uiso 1 1 calc R U . . .
C35 C 0.85118(19) 0.2443(3) 0.45890(18) 0.0503(11) Uani 1 1 d . . . . .
H35A H 0.848900 0.201206 0.483518 0.060 Uiso 1 1 calc R U . . .
H35B H 0.865619 0.227871 0.422913 0.060 Uiso 1 1 calc R U . . .
C36 C 0.79545(19) 0.2759(3) 0.45030(16) 0.0471(10) Uani 1 1 d . . . . .
H36A H 0.771695 0.237577 0.435316 0.056 Uiso 1 1 calc R U . . .
H36B H 0.797149 0.316206 0.423021 0.056 Uiso 1 1 calc R U . . .
C37 C 0.63751(17) 0.4609(2) 0.40320(15) 0.0377(9) Uani 1 1 d . . . . .
H37 H 0.600071 0.477578 0.409487 0.045 Uiso 1 1 calc R U . . .
C38 C 0.6380(2) 0.4185(3) 0.34886(16) 0.0453(10) Uani 1 1 d . . . . .
H38A H 0.612525 0.377338 0.351399 0.054 Uiso 1 1 calc R U . . .
H38B H 0.673927 0.397843 0.342812 0.054 Uiso 1 1 calc R U . . .
C39 C 0.6230(2) 0.4668(3) 0.29944(18) 0.0612(14) Uani 1 1 d . . . . .
H39A H 0.626279 0.438097 0.264895 0.073 Uiso 1 1 calc R U . . .
H39B H 0.585497 0.482663 0.303077 0.073 Uiso 1 1 calc R U . . .
C40 C 0.6590(2) 0.5336(3) 0.29624(19) 0.0606(14) Uani 1 1 d . . . . .
H40A H 0.696229 0.518052 0.289651 0.073 Uiso 1 1 calc R U . . .
H40B H 0.647830 0.565100 0.265061 0.073 Uiso 1 1 calc R U . . .
C41 C 0.6557(2) 0.5761(3) 0.3498(2) 0.0536(12) Uani 1 1 d . . . . .
H41A H 0.618809 0.593856 0.355065 0.064 Uiso 1 1 calc R U . . .
H41B H 0.679411 0.619220 0.347599 0.064 Uiso 1 1 calc R U . . .
C42 C 0.67184(18) 0.5290(3) 0.39946(18) 0.0448(10) Uani 1 1 d . . . . .
H42A H 0.709678 0.514669 0.395811 0.054 Uiso 1 1 calc R U . . .
H42B H 0.668010 0.557896 0.433834 0.054 Uiso 1 1 calc R U . . .
C43 C 0.58705(15) 0.3472(2) 0.58579(14) 0.0306(7) Uani 1 1 d . . . . .
H43 H 0.590593 0.295804 0.599264 0.037 Uiso 1 1 calc R U . . .
C44 C 0.59720(16) 0.3968(2) 0.63551(15) 0.0345(8) Uani 1 1 d . . . . .
H44A H 0.593457 0.448533 0.624161 0.041 Uiso 1 1 calc R U . . .
H44B H 0.634051 0.389443 0.648930 0.041 Uiso 1 1 calc R U . . .
C45 C 0.55791(19) 0.3802(3) 0.68222(16) 0.0480(11) Uani 1 1 d . . . . .
H45A H 0.564569 0.330224 0.696317 0.058 Uiso 1 1 calc R U . . .
H45B H 0.563936 0.414884 0.712979 0.058 Uiso 1 1 calc R U . . .
C46 C 0.50042(19) 0.3859(3) 0.66319(18) 0.0470(10) Uani 1 1 d . . . . .
H46A H 0.476490 0.370667 0.693586 0.056 Uiso 1 1 calc R U . . .
H46B H 0.492202 0.437400 0.653945 0.056 Uiso 1 1 calc R U . . .
C47 C 0.49048(18) 0.3382(3) 0.61303(18) 0.0434(9) Uani 1 1 d . . . . .
H47A H 0.453606 0.345884 0.599769 0.052 Uiso 1 1 calc R U . . .
H47B H 0.494290 0.286209 0.623521 0.052 Uiso 1 1 calc R U . . .
C48 C 0.52984(16) 0.3563(2) 0.56628(15) 0.0368(8) Uani 1 1 d . . . . .
H48A H 0.523229 0.323408 0.534496 0.044 Uiso 1 1 calc R U . . .
H48B H 0.524136 0.407176 0.553779 0.044 Uiso 1 1 calc R U . . .
C49 C 0.78346(16) 0.1108(2) 0.56766(15) 0.0345(8) Uani 1 1 d . . . . .
H49A H 0.812905 0.140679 0.582836 0.041 Uiso 1 1 calc R U . . .
H49B H 0.773472 0.130314 0.530924 0.041 Uiso 1 1 calc R U . . .
C50 C 0.79949(19) 0.0316(2) 0.56359(18) 0.0456(10) Uani 1 1 d . . . . .
H50A H 0.838242 0.026568 0.557090 0.055 Uiso 1 1 calc R U . . .
H50B H 0.779965 0.006475 0.533533 0.055 Uiso 1 1 calc R U . . .
C51 C 0.78388(18) 0.0013(2) 0.62000(17) 0.0413(9) Uani 1 1 d . . . . .
H51A H 0.779551 -0.052504 0.618869 0.050 Uiso 1 1 calc R U . . .
H51B H 0.810494 0.014120 0.648573 0.050 Uiso 1 1 calc R U . . .
C52 C 0.73168(18) 0.0389(2) 0.63025(16) 0.0375(8) Uani 1 1 d . . . . .
H52A H 0.702052 0.011695 0.612821 0.045 Uiso 1 1 calc R U . . .
H52B H 0.724623 0.043221 0.670379 0.045 Uiso 1 1 calc R U . . .
C53 C 0.9850(12) 0.3699(9) 0.7826(9) 0.088(4) Uani 0.5 1 d D U P A -1
H53A H 0.998304 0.402621 0.812124 0.105 Uiso 0.5 1 calc R U P A -1
H53B H 0.946120 0.377194 0.778774 0.105 Uiso 0.5 1 calc R U P A -1
C54 C 1.0133(12) 0.3864(9) 0.7276(8) 0.089(5) Uani 0.5 1 d D U P A -1
H54A H 0.998733 0.430336 0.709179 0.107 Uiso 0.5 1 calc R U P A -1
H54B H 1.052317 0.391661 0.732287 0.107 Uiso 0.5 1 calc R U P A -1
C55 C 0.9984(14) 0.3156(10) 0.6971(8) 0.101(5) Uani 0.5 1 d D U P A -1
H55A H 1.025425 0.302915 0.668930 0.121 Uiso 0.5 1 calc R U P A -1
H55B H 0.963193 0.320020 0.679060 0.121 Uiso 0.5 1 calc R U P A -1
C56 C 0.997(2) 0.2577(7) 0.7442(9) 0.082(4) Uani 0.5 1 d D U P A -1
H56A H 0.964883 0.226903 0.740546 0.098 Uiso 0.5 1 calc R U P A -1
H56B H 1.028770 0.225754 0.741681 0.098 Uiso 0.5 1 calc R U P A -1
C57 C 0.9969(6) 0.1124(13) 0.6508(7) 0.077(5) Uani 0.434(17) 1 d D U P B 1
H57A H 1.018835 0.074963 0.669497 0.092 Uiso 0.434(17) 1 calc R U P B 1
H57B H 1.011292 0.161611 0.658906 0.092 Uiso 0.434(17) 1 calc R U P B 1
C58 C 0.9399(6) 0.1064(13) 0.6662(6) 0.069(4) Uani 0.434(17) 1 d D U P B 1
H58A H 0.928533 0.150001 0.687284 0.083 Uiso 0.434(17) 1 calc R U P B 1
H58B H 0.933967 0.062491 0.689271 0.083 Uiso 0.434(17) 1 calc R U P B 1
C59 C 0.9090(5) 0.1007(10) 0.6131(6) 0.071(4) Uani 0.434(17) 1 d D U P B 1
H59A H 0.874256 0.125819 0.616210 0.086 Uiso 0.434(17) 1 calc R U P B 1
H59B H 0.902898 0.048939 0.602974 0.086 Uiso 0.434(17) 1 calc R U P B 1
C60 C 0.9444(7) 0.1381(15) 0.5715(9) 0.099(6) Uani 0.434(17) 1 d D U P B 1
H60A H 0.934599 0.126771 0.532759 0.119 Uiso 0.434(17) 1 calc R U P B 1
H60B H 0.946638 0.191568 0.577013 0.119 Uiso 0.434(17) 1 calc R U P B 1
C61 C 0.9789(6) 0.1168(14) 0.6544(7) 0.113(6) Uani 0.566(17) 1 d D U P B 2
H61A H 0.993925 0.066784 0.655875 0.136 Uiso 0.566(17) 1 calc R U P B 2
H61B H 0.993439 0.145723 0.685541 0.136 Uiso 0.566(17) 1 calc R U P B 2
C62 C 0.9209(6) 0.1152(14) 0.6557(7) 0.100(6) Uani 0.566(17) 1 d D U P B 2
H62A H 0.907308 0.064475 0.656108 0.120 Uiso 0.566(17) 1 calc R U P B 2
H62B H 0.906900 0.141723 0.688317 0.120 Uiso 0.566(17) 1 calc R U P B 2
C63 C 0.9073(5) 0.1518(13) 0.6054(6) 0.113(6) Uani 0.566(17) 1 d D U P B 2
H63A H 0.912776 0.205292 0.608111 0.136 Uiso 0.566(17) 1 calc R U P B 2
H63B H 0.870206 0.141622 0.594033 0.136 Uiso 0.566(17) 1 calc R U P B 2
C64 C 0.9467(6) 0.1169(13) 0.5673(7) 0.123(7) Uani 0.566(17) 1 d D U P B 2
H64A H 0.944054 0.133941 0.528521 0.148 Uiso 0.566(17) 1 calc R U P B 2
H64B H 0.947167 0.062898 0.569203 0.148 Uiso 0.566(17) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 N3 1.945(3) . ?
Sn1 N1 2.045(3) . ?
Sn1 N2 2.047(3) . ?
Sn1 O2 2.303(3) . ?
Si1 O1 1.640(3) . ?
Si1 N1 1.733(3) . ?
Si1 C12 1.855(5) . ?
Si1 C11 1.858(4) . ?
Si2 O1 1.632(3) . ?
Si2 N2 1.725(3) . ?
Si2 C13 1.862(4) . ?
Si2 C14 1.875(5) . ?
O2 C52 1.462(4) . ?
O2 C49 1.464(4) . ?
O3 C56 1.422(13) . ?
O3 C53 1.448(13) . ?
O4 C60 1.485(14) . ?
O4 C57 1.492(14) . ?
O5 C64 1.506(14) . ?
O5 C61 1.512(13) . ?
N1 C1 1.494(4) . ?
N2 C15 1.488(5) . ?
N3 C25 1.391(4) . ?
C1 C2 1.525(5) . ?
C1 C3 1.530(5) . ?
C1 C4 1.539(5) . ?
C2 C6 1.544(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C7 1.543(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.545(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C10 1.527(7) . ?
C5 C8 1.530(7) . ?
C5 H5 1.0000 . ?
C6 C9 1.521(6) . ?
C6 C8 1.533(6) . ?
C6 H6 1.0000 . ?
C7 C9 1.526(7) . ?
C7 C10 1.532(7) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
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 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.539(5) . ?
C15 C18 1.540(5) . ?
C15 C16 1.544(5) . ?
C16 C19 1.537(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C20 1.542(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C21 1.535(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C22 1.516(7) . ?
C19 C24 1.530(6) . ?
C19 H19 1.0000 . ?
C20 C22 1.531(8) . ?
C20 C23 1.533(5) . ?
C20 H20 1.0000 . ?
C21 C24 1.528(7) . ?
C21 C23 1.528(6) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.420(5) . ?
C25 C30 1.421(5) . ?
C26 C27 1.403(5) . ?
C26 C31 1.523(5) . ?
C27 C28 1.386(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.397(5) . ?
C28 C37 1.516(5) . ?
C29 C30 1.386(5) . ?
C29 H29 0.9500 . ?
C30 C43 1.529(5) . ?
C31 C32 1.522(6) . ?
C31 C36 1.534(5) . ?
C31 H31 1.0000 . ?
C32 C33 1.537(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.526(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.516(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.529(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C42 1.518(6) . ?
C37 C38 1.527(6) . ?
C37 H37 1.0000 . ?
C38 C39 1.533(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.523(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.513(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.533(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C48 1.522(5) . ?
C43 C44 1.528(5) . ?
C43 H43 1.0000 . ?
C44 C45 1.531(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.519(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.515(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.538(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.509(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.525(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.502(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.539(11) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.538(12) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.555(12) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.482(12) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.502(12) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.509(13) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.458(11) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.432(12) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.496(13) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 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 Sn1 N1 130.34(12) . . ?
N3 Sn1 N2 111.26(12) . . ?
N1 Sn1 N2 114.84(12) . . ?
N3 Sn1 O2 108.35(12) . . ?
N1 Sn1 O2 89.63(11) . . ?
N2 Sn1 O2 89.59(11) . . ?
O1 Si1 N1 102.83(14) . . ?
O1 Si1 C12 108.48(19) . . ?
N1 Si1 C12 113.85(19) . . ?
O1 Si1 C11 106.35(17) . . ?
N1 Si1 C11 116.40(17) . . ?
C12 Si1 C11 108.3(2) . . ?
O1 Si2 N2 103.15(14) . . ?
O1 Si2 C13 105.81(18) . . ?
N2 Si2 C13 115.85(19) . . ?
O1 Si2 C14 108.72(19) . . ?
N2 Si2 C14 114.14(19) . . ?
C13 Si2 C14 108.5(2) . . ?
Si2 O1 Si1 148.8(2) . . ?
C52 O2 C49 109.6(3) . . ?
C52 O2 Sn1 118.5(2) . . ?
C49 O2 Sn1 131.7(2) . . ?
C56 O3 C53 104.7(13) . . ?
C60 O4 C57 105.8(14) . . ?
C64 O5 C61 96.9(14) . . ?
C1 N1 Si1 125.0(2) . . ?
C1 N1 Sn1 119.1(2) . . ?
Si1 N1 Sn1 115.33(14) . . ?
C15 N2 Si2 124.8(2) . . ?
C15 N2 Sn1 116.8(2) . . ?
Si2 N2 Sn1 115.48(17) . . ?
C25 N3 Sn1 127.3(2) . . ?
N1 C1 C2 111.3(3) . . ?
N1 C1 C3 110.7(3) . . ?
C2 C1 C3 108.3(3) . . ?
N1 C1 C4 109.9(3) . . ?
C2 C1 C4 109.2(3) . . ?
C3 C1 C4 107.4(3) . . ?
C1 C2 C6 111.2(3) . . ?
C1 C2 H2A 109.4 . . ?
C6 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
C6 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C1 C3 C7 111.2(3) . . ?
C1 C3 H3A 109.4 . . ?
C7 C3 H3A 109.4 . . ?
C1 C3 H3B 109.4 . . ?
C7 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C1 C4 C5 109.8(3) . . ?
C1 C4 H4A 109.7 . . ?
C5 C4 H4A 109.7 . . ?
C1 C4 H4B 109.7 . . ?
C5 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C10 C5 C8 110.1(4) . . ?
C10 C5 C4 110.4(4) . . ?
C8 C5 C4 109.3(4) . . ?
C10 C5 H5 109.0 . . ?
C8 C5 H5 109.0 . . ?
C4 C5 H5 109.0 . . ?
C9 C6 C8 110.6(4) . . ?
C9 C6 C2 108.7(3) . . ?
C8 C6 C2 109.0(3) . . ?
C9 C6 H6 109.5 . . ?
C8 C6 H6 109.5 . . ?
C2 C6 H6 109.5 . . ?
C9 C7 C10 109.7(4) . . ?
C9 C7 C3 110.1(3) . . ?
C10 C7 C3 108.6(4) . . ?
C9 C7 H7 109.5 . . ?
C10 C7 H7 109.5 . . ?
C3 C7 H7 109.5 . . ?
C5 C8 C6 108.8(4) . . ?
C5 C8 H8A 109.9 . . ?
C6 C8 H8A 109.9 . . ?
C5 C8 H8B 109.9 . . ?
C6 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C6 C9 C7 109.3(3) . . ?
C6 C9 H9A 109.8 . . ?
C7 C9 H9A 109.8 . . ?
C6 C9 H9B 109.8 . . ?
C7 C9 H9B 109.8 . . ?
H9A C9 H9B 108.3 . . ?
C5 C10 C7 108.8(4) . . ?
C5 C10 H10A 109.9 . . ?
C7 C10 H10A 109.9 . . ?
C5 C10 H10B 109.9 . . ?
C7 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 C17 110.9(3) . . ?
N2 C15 C18 110.6(3) . . ?
C17 C15 C18 107.4(3) . . ?
N2 C15 C16 111.3(3) . . ?
C17 C15 C16 108.3(3) . . ?
C18 C15 C16 108.2(3) . . ?
C19 C16 C15 111.0(3) . . ?
C19 C16 H16A 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C19 C16 H16B 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C15 C17 C20 111.0(3) . . ?
C15 C17 H17A 109.4 . . ?
C20 C17 H17A 109.4 . . ?
C15 C17 H17B 109.4 . . ?
C20 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C21 C18 C15 110.9(3) . . ?
C21 C18 H18A 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C21 C18 H18B 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C22 C19 C24 109.8(4) . . ?
C22 C19 C16 109.8(4) . . ?
C24 C19 C16 109.3(4) . . ?
C22 C19 H19 109.3 . . ?
C24 C19 H19 109.3 . . ?
C16 C19 H19 109.3 . . ?
C22 C20 C23 109.2(4) . . ?
C22 C20 C17 109.6(4) . . ?
C23 C20 C17 108.9(3) . . ?
C22 C20 H20 109.7 . . ?
C23 C20 H20 109.7 . . ?
C17 C20 H20 109.7 . . ?
C24 C21 C23 108.8(4) . . ?
C24 C21 C18 110.7(4) . . ?
C23 C21 C18 109.1(3) . . ?
C24 C21 H21 109.4 . . ?
C23 C21 H21 109.4 . . ?
C18 C21 H21 109.4 . . ?
C19 C22 C20 109.5(4) . . ?
C19 C22 H22A 109.8 . . ?
C20 C22 H22A 109.8 . . ?
C19 C22 H22B 109.8 . . ?
C20 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
C21 C23 C20 109.7(4) . . ?
C21 C23 H23A 109.7 . . ?
C20 C23 H23A 109.7 . . ?
C21 C23 H23B 109.7 . . ?
C20 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C21 C24 C19 109.2(3) . . ?
C21 C24 H24A 109.8 . . ?
C19 C24 H24A 109.8 . . ?
C21 C24 H24B 109.8 . . ?
C19 C24 H24B 109.8 . . ?
H24A C24 H24B 108.3 . . ?
N3 C25 C26 117.7(3) . . ?
N3 C25 C30 123.9(3) . . ?
C26 C25 C30 118.0(3) . . ?
C27 C26 C25 119.8(3) . . ?
C27 C26 C31 120.1(3) . . ?
C25 C26 C31 120.0(3) . . ?
C28 C27 C26 122.3(3) . . ?
C28 C27 H27 118.8 . . ?
C26 C27 H27 118.8 . . ?
C27 C28 C29 117.3(3) . . ?
C27 C28 C37 122.0(3) . . ?
C29 C28 C37 120.7(4) . . ?
C30 C29 C28 122.8(4) . . ?
C30 C29 H29 118.6 . . ?
C28 C29 H29 118.6 . . ?
C29 C30 C25 119.8(3) . . ?
C29 C30 C43 119.5(3) . . ?
C25 C30 C43 120.7(3) . . ?
C32 C31 C26 110.8(3) . . ?
C32 C31 C36 110.3(4) . . ?
C26 C31 C36 114.8(3) . . ?
C32 C31 H31 106.8 . . ?
C26 C31 H31 106.8 . . ?
C36 C31 H31 106.8 . . ?
C31 C32 C33 111.7(4) . . ?
C31 C32 H32A 109.3 . . ?
C33 C32 H32A 109.3 . . ?
C31 C32 H32B 109.3 . . ?
C33 C32 H32B 109.3 . . ?
H32A C32 H32B 107.9 . . ?
C34 C33 C32 111.0(4) . . ?
C34 C33 H33A 109.4 . . ?
C32 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
C32 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C35 C34 C33 110.5(4) . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C34 C35 C36 111.6(4) . . ?
C34 C35 H35A 109.3 . . ?
C36 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
C36 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?
C35 C36 C31 110.9(3) . . ?
C35 C36 H36A 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 108.0 . . ?
C28 C37 C42 112.8(3) . . ?
C28 C37 C38 111.4(3) . . ?
C42 C37 C38 111.2(3) . . ?
C28 C37 H37 107.0 . . ?
C42 C37 H37 107.0 . . ?
C38 C37 H37 107.0 . . ?
C37 C38 C39 112.2(4) . . ?
C37 C38 H38A 109.2 . . ?
C39 C38 H38A 109.2 . . ?
C37 C38 H38B 109.2 . . ?
C39 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C40 C39 C38 110.9(4) . . ?
C40 C39 H39A 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
C41 C40 C39 109.7(4) . . ?
C41 C40 H40A 109.7 . . ?
C39 C40 H40A 109.7 . . ?
C41 C40 H40B 109.7 . . ?
C39 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
C40 C41 C42 111.6(4) . . ?
C40 C41 H41A 109.3 . . ?
C42 C41 H41A 109.3 . . ?
C40 C41 H41B 109.3 . . ?
C42 C41 H41B 109.3 . . ?
H41A C41 H41B 108.0 . . ?
C37 C42 C41 111.0(4) . . ?
C37 C42 H42A 109.4 . . ?
C41 C42 H42A 109.4 . . ?
C37 C42 H42B 109.4 . . ?
C41 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C48 C43 C44 109.7(3) . . ?
C48 C43 C30 114.0(3) . . ?
C44 C43 C30 112.6(3) . . ?
C48 C43 H43 106.7 . . ?
C44 C43 H43 106.7 . . ?
C30 C43 H43 106.7 . . ?
C43 C44 C45 110.8(3) . . ?
C43 C44 H44A 109.5 . . ?
C45 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C45 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?
C46 C45 C44 112.0(4) . . ?
C46 C45 H45A 109.2 . . ?
C44 C45 H45A 109.2 . . ?
C46 C45 H45B 109.2 . . ?
C44 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
C47 C46 C45 111.1(4) . . ?
C47 C46 H46A 109.4 . . ?
C45 C46 H46A 109.4 . . ?
C47 C46 H46B 109.4 . . ?
C45 C46 H46B 109.4 . . ?
H46A C46 H46B 108.0 . . ?
C46 C47 C48 111.1(4) . . ?
C46 C47 H47A 109.4 . . ?
C48 C47 H47A 109.4 . . ?
C46 C47 H47B 109.4 . . ?
C48 C47 H47B 109.4 . . ?
H47A C47 H47B 108.0 . . ?
C43 C48 C47 110.8(3) . . ?
C43 C48 H48A 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 108.1 . . ?
O2 C49 C50 104.7(3) . . ?
O2 C49 H49A 110.8 . . ?
C50 C49 H49A 110.8 . . ?
O2 C49 H49B 110.8 . . ?
C50 C49 H49B 110.8 . . ?
H49A C49 H49B 108.9 . . ?
C49 C50 C51 102.9(3) . . ?
C49 C50 H50A 111.2 . . ?
C51 C50 H50A 111.2 . . ?
C49 C50 H50B 111.2 . . ?
C51 C50 H50B 111.2 . . ?
H50A C50 H50B 109.1 . . ?
C52 C51 C50 101.9(3) . . ?
C52 C51 H51A 111.4 . . ?
C50 C51 H51A 111.4 . . ?
C52 C51 H51B 111.4 . . ?
C50 C51 H51B 111.4 . . ?
H51A C51 H51B 109.3 . . ?
O2 C52 C51 104.9(3) . . ?
O2 C52 H52A 110.8 . . ?
C51 C52 H52A 110.8 . . ?
O2 C52 H52B 110.8 . . ?
C51 C52 H52B 110.8 . . ?
H52A C52 H52B 108.9 . . ?
O3 C53 C54 106.7(12) . . ?
O3 C53 H53A 110.4 . . ?
C54 C53 H53A 110.4 . . ?
O3 C53 H53B 110.4 . . ?
C54 C53 H53B 110.4 . . ?
H53A C53 H53B 108.6 . . ?
C55 C54 C53 97.8(11) . . ?
C55 C54 H54A 112.2 . . ?
C53 C54 H54A 112.2 . . ?
C55 C54 H54B 112.2 . . ?
C53 C54 H54B 112.2 . . ?
H54A C54 H54B 109.8 . . ?
C54 C55 C56 103.2(10) . . ?
C54 C55 H55A 111.1 . . ?
C56 C55 H55A 111.1 . . ?
C54 C55 H55B 111.1 . . ?
C56 C55 H55B 111.1 . . ?
H55A C55 H55B 109.1 . . ?
O3 C56 C55 109.0(9) . . ?
O3 C56 H56A 109.9 . . ?
C55 C56 H56A 109.9 . . ?
O3 C56 H56B 109.9 . . ?
C55 C56 H56B 109.9 . . ?
H56A C56 H56B 108.3 . . ?
C58 C57 O4 99.9(11) . . ?
C58 C57 H57A 111.8 . . ?
O4 C57 H57A 111.8 . . ?
C58 C57 H57B 111.8 . . ?
O4 C57 H57B 111.8 . . ?
H57A C57 H57B 109.5 . . ?
C57 C58 C59 106.8(10) . . ?
C57 C58 H58A 110.4 . . ?
C59 C58 H58A 110.4 . . ?
C57 C58 H58B 110.4 . . ?
C59 C58 H58B 110.4 . . ?
H58A C58 H58B 108.6 . . ?
C58 C59 C60 103.6(12) . . ?
C58 C59 H59A 111.0 . . ?
C60 C59 H59A 111.0 . . ?
C58 C59 H59B 111.0 . . ?
C60 C59 H59B 111.0 . . ?
H59A C59 H59B 109.0 . . ?
O4 C60 C59 93.5(12) . . ?
O4 C60 H60A 113.0 . . ?
C59 C60 H60A 113.0 . . ?
O4 C60 H60B 113.0 . . ?
C59 C60 H60B 113.0 . . ?
H60A C60 H60B 110.4 . . ?
C62 C61 O5 102.9(10) . . ?
C62 C61 H61A 111.2 . . ?
O5 C61 H61A 111.2 . . ?
C62 C61 H61B 111.2 . . ?
O5 C61 H61B 111.2 . . ?
H61A C61 H61B 109.1 . . ?
C63 C62 C61 102.1(10) . . ?
C63 C62 H62A 111.3 . . ?
C61 C62 H62A 111.3 . . ?
C63 C62 H62B 111.3 . . ?
C61 C62 H62B 111.3 . . ?
H62A C62 H62B 109.2 . . ?
C62 C63 C64 99.6(13) . . ?
C62 C63 H63A 111.8 . . ?
C64 C63 H63A 111.8 . . ?
C62 C63 H63B 111.8 . . ?
C64 C63 H63B 111.8 . . ?
H63A C63 H63B 109.6 . . ?
C63 C64 O5 88.8(11) . . ?
C63 C64 H64A 113.9 . . ?
O5 C64 H64A 113.9 . . ?
C63 C64 H64B 113.9 . . ?
O5 C64 H64B 113.9 . . ?
H64A C64 H64B 111.1 . . ?

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
N2 Si2 O1 Si1 55.9(4) . . . . ?
C13 Si2 O1 Si1 178.1(4) . . . . ?
C14 Si2 O1 Si1 -65.6(4) . . . . ?
N1 Si1 O1 Si2 -63.1(4) . . . . ?
C12 Si1 O1 Si2 57.8(4) . . . . ?
C11 Si1 O1 Si2 174.1(4) . . . . ?
O1 Si1 N1 C1 -164.0(3) . . . . ?
C12 Si1 N1 C1 78.9(3) . . . . ?
C11 Si1 N1 C1 -48.2(4) . . . . ?
O1 Si1 N1 Sn1 7.3(2) . . . . ?
C12 Si1 N1 Sn1 -109.8(2) . . . . ?
C11 Si1 N1 Sn1 123.1(2) . . . . ?
O1 Si2 N2 C15 164.1(3) . . . . ?
C13 Si2 N2 C15 49.0(4) . . . . ?
C14 Si2 N2 C15 -78.1(3) . . . . ?
O1 Si2 N2 Sn1 4.2(2) . . . . ?
C13 Si2 N2 Sn1 -110.9(2) . . . . ?
C14 Si2 N2 Sn1 121.9(2) . . . . ?
Si1 N1 C1 C2 82.4(4) . . . . ?
Sn1 N1 C1 C2 -88.5(3) . . . . ?
Si1 N1 C1 C3 -157.1(3) . . . . ?
Sn1 N1 C1 C3 31.9(4) . . . . ?
Si1 N1 C1 C4 -38.7(4) . . . . ?
Sn1 N1 C1 C4 150.4(3) . . . . ?
N1 C1 C2 C6 -179.2(3) . . . . ?
C3 C1 C2 C6 58.9(4) . . . . ?
C4 C1 C2 C6 -57.7(4) . . . . ?
N1 C1 C3 C7 -179.3(3) . . . . ?
C2 C1 C3 C7 -57.1(4) . . . . ?
C4 C1 C3 C7 60.7(4) . . . . ?
N1 C1 C4 C5 -179.6(3) . . . . ?
C2 C1 C4 C5 58.0(4) . . . . ?
C3 C1 C4 C5 -59.2(4) . . . . ?
C1 C4 C5 C10 60.5(5) . . . . ?
C1 C4 C5 C8 -60.7(5) . . . . ?
C1 C2 C6 C9 -61.3(4) . . . . ?
C1 C2 C6 C8 59.3(5) . . . . ?
C1 C3 C7 C9 58.4(5) . . . . ?
C1 C3 C7 C10 -61.7(5) . . . . ?
C10 C5 C8 C6 -59.5(4) . . . . ?
C4 C5 C8 C6 61.9(5) . . . . ?
C9 C6 C8 C5 58.8(4) . . . . ?
C2 C6 C8 C5 -60.6(5) . . . . ?
C8 C6 C9 C7 -59.3(4) . . . . ?
C2 C6 C9 C7 60.3(4) . . . . ?
C10 C7 C9 C6 60.0(4) . . . . ?
C3 C7 C9 C6 -59.4(5) . . . . ?
C8 C5 C10 C7 60.7(4) . . . . ?
C4 C5 C10 C7 -60.1(5) . . . . ?
C9 C7 C10 C5 -60.6(4) . . . . ?
C3 C7 C10 C5 59.7(5) . . . . ?
Si2 N2 C15 C17 152.7(3) . . . . ?
Sn1 N2 C15 C17 -47.6(4) . . . . ?
Si2 N2 C15 C18 33.6(4) . . . . ?
Sn1 N2 C15 C18 -166.7(2) . . . . ?
Si2 N2 C15 C16 -86.7(3) . . . . ?
Sn1 N2 C15 C16 73.0(3) . . . . ?
N2 C15 C16 C19 -179.7(3) . . . . ?
C17 C15 C16 C19 -57.6(4) . . . . ?
C18 C15 C16 C19 58.5(4) . . . . ?
N2 C15 C17 C20 179.8(3) . . . . ?
C18 C15 C17 C20 -59.2(4) . . . . ?
C16 C15 C17 C20 57.4(4) . . . . ?
N2 C15 C18 C21 -179.3(3) . . . . ?
C17 C15 C18 C21 59.5(4) . . . . ?
C16 C15 C18 C21 -57.2(4) . . . . ?
C15 C16 C19 C22 59.9(4) . . . . ?
C15 C16 C19 C24 -60.6(5) . . . . ?
C15 C17 C20 C22 -59.3(4) . . . . ?
C15 C17 C20 C23 60.2(5) . . . . ?
C15 C18 C21 C24 58.8(4) . . . . ?
C15 C18 C21 C23 -60.9(5) . . . . ?
C24 C19 C22 C20 60.1(4) . . . . ?
C16 C19 C22 C20 -60.2(4) . . . . ?
C23 C20 C22 C19 -59.4(5) . . . . ?
C17 C20 C22 C19 59.8(4) . . . . ?
C24 C21 C23 C20 -60.6(4) . . . . ?
C18 C21 C23 C20 60.2(5) . . . . ?
C22 C20 C23 C21 60.0(5) . . . . ?
C17 C20 C23 C21 -59.7(5) . . . . ?
C23 C21 C24 C19 60.6(5) . . . . ?
C18 C21 C24 C19 -59.3(5) . . . . ?
C22 C19 C24 C21 -60.8(5) . . . . ?
C16 C19 C24 C21 59.7(5) . . . . ?
Sn1 N3 C25 C26 -118.0(3) . . . . ?
Sn1 N3 C25 C30 69.9(5) . . . . ?
N3 C25 C26 C27 -170.1(3) . . . . ?
C30 C25 C26 C27 2.4(5) . . . . ?
N3 C25 C26 C31 4.9(5) . . . . ?
C30 C25 C26 C31 177.4(3) . . . . ?
C25 C26 C27 C28 -0.8(6) . . . . ?
C31 C26 C27 C28 -175.8(3) . . . . ?
C26 C27 C28 C29 -0.9(6) . . . . ?
C26 C27 C28 C37 178.6(4) . . . . ?
C27 C28 C29 C30 1.1(6) . . . . ?
C37 C28 C29 C30 -178.5(4) . . . . ?
C28 C29 C30 C25 0.6(6) . . . . ?
C28 C29 C30 C43 178.9(3) . . . . ?
N3 C25 C30 C29 169.7(3) . . . . ?
C26 C25 C30 C29 -2.3(5) . . . . ?
N3 C25 C30 C43 -8.6(5) . . . . ?
C26 C25 C30 C43 179.4(3) . . . . ?
C27 C26 C31 C32 84.2(4) . . . . ?
C25 C26 C31 C32 -90.8(4) . . . . ?
C27 C26 C31 C36 -41.6(5) . . . . ?
C25 C26 C31 C36 143.4(4) . . . . ?
C26 C31 C32 C33 176.2(4) . . . . ?
C36 C31 C32 C33 -55.5(5) . . . . ?
C31 C32 C33 C34 55.9(6) . . . . ?
C32 C33 C34 C35 -55.7(5) . . . . ?
C33 C34 C35 C36 56.6(5) . . . . ?
C34 C35 C36 C31 -56.8(5) . . . . ?
C32 C31 C36 C35 55.6(5) . . . . ?
C26 C31 C36 C35 -178.3(4) . . . . ?
C27 C28 C37 C42 -63.3(5) . . . . ?
C29 C28 C37 C42 116.3(4) . . . . ?
C27 C28 C37 C38 62.6(5) . . . . ?
C29 C28 C37 C38 -117.9(4) . . . . ?
C28 C37 C38 C39 180.0(4) . . . . ?
C42 C37 C38 C39 -53.3(5) . . . . ?
C37 C38 C39 C40 55.2(6) . . . . ?
C38 C39 C40 C41 -57.1(6) . . . . ?
C39 C40 C41 C42 58.5(6) . . . . ?
C28 C37 C42 C41 179.6(4) . . . . ?
C38 C37 C42 C41 53.6(5) . . . . ?
C40 C41 C42 C37 -57.1(6) . . . . ?
C29 C30 C43 C48 25.7(5) . . . . ?
C25 C30 C43 C48 -156.0(3) . . . . ?
C29 C30 C43 C44 -100.1(4) . . . . ?
C25 C30 C43 C44 78.2(4) . . . . ?
C48 C43 C44 C45 57.1(4) . . . . ?
C30 C43 C44 C45 -174.9(3) . . . . ?
C43 C44 C45 C46 -55.6(5) . . . . ?
C44 C45 C46 C47 54.2(5) . . . . ?
C45 C46 C47 C48 -54.8(5) . . . . ?
C44 C43 C48 C47 -58.1(4) . . . . ?
C30 C43 C48 C47 174.5(3) . . . . ?
C46 C47 C48 C43 57.4(5) . . . . ?
C52 O2 C49 C50 9.5(4) . . . . ?
Sn1 O2 C49 C50 -165.6(3) . . . . ?
O2 C49 C50 C51 -30.7(4) . . . . ?
C49 C50 C51 C52 40.0(4) . . . . ?
C49 O2 C52 C51 16.0(4) . . . . ?
Sn1 O2 C52 C51 -168.2(2) . . . . ?
C50 C51 C52 O2 -34.4(4) . . . . ?
C56 O3 C53 C54 -36(3) . . . . ?
O3 C53 C54 C55 43.6(13) . . . . ?
C53 C54 C55 C56 -33(3) . . . . ?
C53 O3 C56 C55 13(4) . . . . ?
C54 C55 C56 O3 14(4) . . . . ?
C60 O4 C57 C58 40(2) . . . . ?
O4 C57 C58 C59 -8(2) . . . . ?
C57 C58 C59 C60 -26(2) . . . . ?
C57 O4 C60 C59 -54(2) . . . . ?
C58 C59 C60 O4 47(2) . . . . ?
C64 O5 C61 C62 -38(2) . . . . ?
O5 C61 C62 C63 -2(2) . . . . ?
C61 C62 C63 C64 43(2) . . . . ?
C62 C63 C64 O5 -65.5(19) . . . . ?
C61 O5 C64 C63 61.0(18) . . . . ?

_refine_diff_density_max         0.977
_refine_diff_density_min         -1.927
_refine_diff_density_rms         0.097



####################################################################### 
# 
# 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_cj1684
_database_code_depnum_ccdc_archive 'CCDC 2375866'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2024-08-06 deposited with the CCDC.	2024-08-26 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         ?
_chemical_formula_sum            'C24 H42 N2 O Si2 Sn'
_chemical_formula_weight         549.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 '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                   12.0306(2)
_cell_length_b                   12.4770(2)
_cell_length_c                   18.1078(4)
_cell_angle_alpha                101.088(2)
_cell_angle_beta                 90.514(2)
_cell_angle_gamma                107.761(2)
_cell_volume                     2533.55(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    122.98(13)
_cell_measurement_reflns_used    22386
_cell_measurement_theta_min      3.8500
_cell_measurement_theta_max      79.3020

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_F_000             1144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.314
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.081
_exptl_absorpt_coefficient_mu    9.058
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.29927
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'w\ scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            33647
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.868
_diffrn_reflns_theta_max         80.021
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             10624
_reflns_number_gt                10035
_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       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0670P)²+14.2689P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     fmap
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10624
_refine_ls_number_parameters     549
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_ref         0.1389
_refine_ls_wR_factor_gt          0.1379
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.000
_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
Sn1 Sn 0.17054(3) 0.75088(2) 0.94289(2) 0.02101(9) Uani 1 1 d . . . . .
Sn2 Sn 0.86210(3) 0.44164(2) 0.48522(2) 0.02025(9) Uani 1 1 d . . . . .
Si1 Si 0.25043(12) 0.80921(11) 1.12311(7) 0.0239(3) Uani 1 1 d . . . . .
Si2 Si 0.23127(11) 0.56965(10) 1.03276(7) 0.0203(2) Uani 1 1 d . . . . .
Si3 Si 0.77705(13) 0.44479(12) 0.65484(7) 0.0267(3) Uani 1 1 d . . . . .
Si4 Si 0.81972(11) 0.22571(10) 0.56877(7) 0.0204(2) Uani 1 1 d . . . . .
O1 O 0.1978(3) 0.6698(3) 1.09212(18) 0.0245(7) Uani 1 1 d . . . . .
O2 O 0.8436(3) 0.3477(3) 0.62881(18) 0.0237(7) Uani 1 1 d . . . . .
N1 N 0.2448(3) 0.8649(3) 1.0441(2) 0.0211(7) Uani 1 1 d . . . . .
N2 N 0.2326(3) 0.6137(3) 0.9480(2) 0.0188(7) Uani 1 1 d . . . . .
N3 N 0.7779(4) 0.5043(4) 0.5768(2) 0.0269(9) Uani 1 1 d . . . . .
N4 N 0.8189(3) 0.2645(3) 0.4823(2) 0.0211(7) Uani 1 1 d . . . . .
C1 C 0.2631(4) 0.9885(4) 1.0449(3) 0.0221(9) Uani 1 1 d . . . . .
C2 C 0.1473(4) 1.0173(4) 1.0525(3) 0.0289(10) Uani 1 1 d . . . . .
H2A H 0.090458 0.968689 1.010217 0.035 Uiso 1 1 calc R U . . .
H2B H 0.113967 0.999615 1.100180 0.035 Uiso 1 1 calc R U . . .
C3 C 0.3499(4) 1.0666(4) 1.1103(3) 0.0267(10) Uani 1 1 d . . . . .
H3A H 0.425742 1.051128 1.105557 0.032 Uiso 1 1 calc R U . . .
H3B H 0.319661 1.048859 1.158696 0.032 Uiso 1 1 calc R U . . .
C4 C 0.3142(5) 1.0202(4) 0.9715(3) 0.0280(10) Uani 1 1 d . . . . .
H4A H 0.260091 0.971537 0.927953 0.034 Uiso 1 1 calc R U . . .
H4B H 0.389749 1.004252 0.966250 0.034 Uiso 1 1 calc R U . . .
C5 C 0.3334(5) 1.1480(4) 0.9706(3) 0.0344(12) Uani 1 1 d . . . . .
H5 H 0.366388 1.165605 0.922242 0.041 Uiso 1 1 calc R U . . .
C6 C 0.1662(5) 1.1446(4) 1.0520(4) 0.0347(12) Uani 1 1 d . . . . .
H6 H 0.089807 1.160603 1.056864 0.042 Uiso 1 1 calc R U . . .
C7 C 0.3687(5) 1.1942(4) 1.1108(3) 0.0320(11) Uani 1 1 d . . . . .
H7 H 0.424624 1.242839 1.154321 0.038 Uiso 1 1 calc R U . . .
C8 C 0.2160(6) 1.1711(5) 0.9775(4) 0.0387(13) Uani 1 1 d . . . . .
H8A H 0.160688 1.122097 0.934546 0.046 Uiso 1 1 calc R U . . .
H8B H 0.226681 1.252502 0.976081 0.046 Uiso 1 1 calc R U . . .
C9 C 0.2516(5) 1.2193(5) 1.1181(3) 0.0361(12) Uani 1 1 d . . . . .
H9A H 0.219087 1.202839 1.166170 0.043 Uiso 1 1 calc R U . . .
H9B H 0.263849 1.301538 1.118258 0.043 Uiso 1 1 calc R U . . .
C10 C 0.4191(5) 1.2221(5) 1.0372(4) 0.0375(13) Uani 1 1 d . . . . .
H10A H 0.495037 1.206683 1.032310 0.045 Uiso 1 1 calc R U . . .
H10B H 0.432810 1.304479 1.037288 0.045 Uiso 1 1 calc R U . . .
C11 C 0.1550(6) 0.8440(5) 1.1981(3) 0.0418(14) Uani 1 1 d . . . . .
H11A H 0.077288 0.833421 1.175164 0.063 Uiso 1 1 calc R U . . .
H11B H 0.189428 0.924028 1.224725 0.063 Uiso 1 1 calc R U . . .
H11C H 0.147994 0.792874 1.233830 0.063 Uiso 1 1 calc R U . . .
C12 C 0.4025(5) 0.8441(5) 1.1660(3) 0.0395(13) Uani 1 1 d . . . . .
H12A H 0.405492 0.785967 1.194826 0.059 Uiso 1 1 calc R U . . .
H12B H 0.424992 0.919945 1.199674 0.059 Uiso 1 1 calc R U . . .
H12C H 0.456792 0.844524 1.125917 0.059 Uiso 1 1 calc R U . . .
C13 C 0.1128(4) 0.4331(4) 1.0362(3) 0.0259(9) Uani 1 1 d . . . . .
H13A H 0.119624 0.412553 1.085220 0.039 Uiso 1 1 calc R U . . .
H13B H 0.120316 0.371379 0.995939 0.039 Uiso 1 1 calc R U . . .
H13C H 0.036300 0.443870 1.029165 0.039 Uiso 1 1 calc R U . . .
C14 C 0.3729(4) 0.5592(5) 1.0687(3) 0.0294(10) Uani 1 1 d . . . . .
H14A H 0.436081 0.629731 1.066423 0.044 Uiso 1 1 calc R U . . .
H14B H 0.389433 0.493159 1.037479 0.044 Uiso 1 1 calc R U . . .
H14C H 0.367531 0.549159 1.121063 0.044 Uiso 1 1 calc R U . . .
C15 C 0.2380(4) 0.5397(4) 0.8740(2) 0.0206(9) Uani 1 1 d . . . . .
C16 C 0.3180(5) 0.4663(5) 0.8808(3) 0.0315(11) Uani 1 1 d . . . . .
H16A H 0.287745 0.416604 0.917336 0.038 Uiso 1 1 calc R U . . .
H16B H 0.397549 0.517292 0.900092 0.038 Uiso 1 1 calc R U . . .
C17 C 0.2898(4) 0.6145(4) 0.8163(3) 0.0260(10) Uani 1 1 d . . . . .
H17A H 0.240295 0.663032 0.809974 0.031 Uiso 1 1 calc R U . . .
H17B H 0.369075 0.666143 0.835870 0.031 Uiso 1 1 calc R U . . .
C18 C 0.1150(4) 0.4602(4) 0.8413(3) 0.0271(10) Uani 1 1 d . . . . .
H18A H 0.079868 0.410201 0.876803 0.033 Uiso 1 1 calc R U . . .
H18B H 0.064020 0.507379 0.835059 0.033 Uiso 1 1 calc R U . . .
C19 C 0.1223(5) 0.3853(5) 0.7646(3) 0.0328(11) Uani 1 1 d . . . . .
H19 H 0.042201 0.333692 0.744514 0.039 Uiso 1 1 calc R U . . .
C20 C 0.3244(6) 0.3910(5) 0.8040(3) 0.0390(13) Uani 1 1 d . . . . .
H20 H 0.375377 0.342810 0.810249 0.047 Uiso 1 1 calc R U . . .
C21 C 0.2973(5) 0.5405(5) 0.7396(3) 0.0301(11) Uani 1 1 d . . . . .
H21 H 0.330462 0.591713 0.703620 0.036 Uiso 1 1 calc R U . . .
C22 C 0.2016(6) 0.3128(5) 0.7733(3) 0.0424(14) Uani 1 1 d . . . . .
H22A H 0.205797 0.264581 0.723825 0.051 Uiso 1 1 calc R U . . .
H22B H 0.168654 0.261176 0.808379 0.051 Uiso 1 1 calc R U . . .
C23 C 0.3763(5) 0.4686(5) 0.7484(3) 0.0388(13) Uani 1 1 d . . . . .
H23A H 0.455971 0.519407 0.767803 0.047 Uiso 1 1 calc R U . . .
H23B H 0.381926 0.421099 0.698955 0.047 Uiso 1 1 calc R U . . .
C24 C 0.1742(5) 0.4620(5) 0.7088(3) 0.0316(11) Uani 1 1 d . . . . .
H24A H 0.123646 0.509185 0.701642 0.038 Uiso 1 1 calc R U . . .
H24B H 0.178274 0.413720 0.659297 0.038 Uiso 1 1 calc R U . . .
C25 C 0.7427(4) 0.6080(4) 0.5748(3) 0.0266(10) Uani 1 1 d . . . . .
C26 C 0.7044(7) 0.6089(6) 0.4922(4) 0.0459(15) Uani 1 1 d . . . . .
H26A H 0.770061 0.608272 0.459749 0.055 Uiso 1 1 calc R U . . .
H26B H 0.637927 0.538915 0.472170 0.055 Uiso 1 1 calc R U . . .
C27 C 0.6322(6) 0.6053(6) 0.6191(4) 0.0438(14) Uani 1 1 d . . . . .
H27A H 0.648645 0.601541 0.672057 0.053 Uiso 1 1 calc R U . . .
H27B H 0.566894 0.535841 0.596366 0.053 Uiso 1 1 calc R U . . .
C28 C 0.8388(6) 0.7156(5) 0.6040(5) 0.0474(15) Uani 1 1 d . . . . .
H28A H 0.906358 0.717290 0.572911 0.057 Uiso 1 1 calc R U . . .
H28B H 0.863988 0.715917 0.656289 0.057 Uiso 1 1 calc R U . . .
C29 C 0.6673(7) 0.7176(7) 0.4898(4) 0.0489(16) Uani 1 1 d . . . . .
H29 H 0.646292 0.719630 0.436667 0.059 Uiso 1 1 calc R U . . .
C30 C 0.5960(6) 0.7157(7) 0.6173(4) 0.0516(18) Uani 1 1 d . . . . .
H30 H 0.527078 0.715023 0.647932 0.062 Uiso 1 1 calc R U . . .
C31 C 0.8030(6) 0.8281(7) 0.6037(5) 0.0553(18) Uani 1 1 d . . . . .
H31 H 0.869154 0.899373 0.624418 0.066 Uiso 1 1 calc R U . . .
C32 C 0.5644(6) 0.7138(6) 0.5367(4) 0.0493(16) Uani 1 1 d . . . . .
H32A H 0.537618 0.780601 0.534163 0.059 Uiso 1 1 calc R U . . .
H32B H 0.499220 0.642954 0.516155 0.059 Uiso 1 1 calc R U . . .
C33 C 0.6987(8) 0.8187(6) 0.6506(5) 0.059(2) Uani 1 1 d . . . . .
H33A H 0.720784 0.813226 0.702211 0.071 Uiso 1 1 calc R U . . .
H33B H 0.675690 0.889243 0.654452 0.071 Uiso 1 1 calc R U . . .
C34 C 0.7698(7) 0.8214(6) 0.5234(5) 0.057(2) Uani 1 1 d . . . . .
H34A H 0.838015 0.819960 0.493482 0.069 Uiso 1 1 calc R U . . .
H34B H 0.750297 0.891672 0.519157 0.069 Uiso 1 1 calc R U . . .
C35 C 0.6262(6) 0.3702(6) 0.6813(4) 0.0461(16) Uani 1 1 d . . . . .
H35A H 0.575001 0.330889 0.635357 0.069 Uiso 1 1 calc R U . . .
H35B H 0.594502 0.427012 0.711019 0.069 Uiso 1 1 calc R U . . .
H35C H 0.630542 0.313733 0.711177 0.069 Uiso 1 1 calc R U . . .
C36 C 0.8626(7) 0.5420(6) 0.7408(3) 0.0485(16) Uani 1 1 d . . . . .
H36A H 0.864861 0.497412 0.779508 0.073 Uiso 1 1 calc R U . . .
H36B H 0.825697 0.600867 0.759787 0.073 Uiso 1 1 calc R U . . .
H36C H 0.942569 0.579028 0.728487 0.073 Uiso 1 1 calc R U . . .
C37 C 0.6798(5) 0.1211(5) 0.5876(3) 0.0317(11) Uani 1 1 d . . . . .
H37A H 0.681148 0.117068 0.641126 0.048 Uiso 1 1 calc R U . . .
H37B H 0.670998 0.044959 0.556720 0.048 Uiso 1 1 calc R U . . .
H37C H 0.613857 0.146500 0.574913 0.048 Uiso 1 1 calc R U . . .
C38 C 0.9425(4) 0.1719(4) 0.5902(3) 0.0267(10) Uani 1 1 d . . . . .
H38A H 1.017274 0.230005 0.586454 0.040 Uiso 1 1 calc R U . . .
H38B H 0.936442 0.100751 0.553916 0.040 Uiso 1 1 calc R U . . .
H38C H 0.938404 0.156806 0.641375 0.040 Uiso 1 1 calc R U . . .
C39 C 0.7886(4) 0.1820(4) 0.4099(3) 0.0206(9) Uani 1 1 d . . . . .
C40 C 0.8371(5) 0.0809(4) 0.4093(3) 0.0261(10) Uani 1 1 d . . . . .
H40A H 0.923380 0.110939 0.418283 0.031 Uiso 1 1 calc R U . . .
H40B H 0.805532 0.041800 0.450752 0.031 Uiso 1 1 calc R U . . .
C41 C 0.6547(4) 0.1328(4) 0.3939(3) 0.0275(10) Uani 1 1 d . . . . .
H41A H 0.620014 0.095669 0.435605 0.033 Uiso 1 1 calc R U . . .
H41B H 0.622314 0.196300 0.391884 0.033 Uiso 1 1 calc R U . . .
C42 C 0.8375(4) 0.2389(4) 0.3433(3) 0.0230(9) Uani 1 1 d . . . . .
H42A H 0.805276 0.302440 0.341164 0.028 Uiso 1 1 calc R U . . .
H42B H 0.923702 0.271898 0.351610 0.028 Uiso 1 1 calc R U . . .
C43 C 0.8046(6) -0.0063(5) 0.3340(3) 0.0354(12) Uani 1 1 d . . . . .
H43 H 0.837080 -0.070700 0.335745 0.042 Uiso 1 1 calc R U . . .
C44 C 0.6209(5) 0.0444(5) 0.3190(3) 0.0338(12) Uani 1 1 d . . . . .
H44 H 0.533732 0.013466 0.310532 0.041 Uiso 1 1 calc R U . . .
C45 C 0.8060(5) 0.1518(4) 0.2677(3) 0.0284(10) Uani 1 1 d . . . . .
H45 H 0.839366 0.190838 0.225879 0.034 Uiso 1 1 calc R U . . .
C46 C 0.6703(6) -0.0541(5) 0.3211(3) 0.0389(13) Uani 1 1 d . . . . .
H46A H 0.648054 -0.110967 0.272871 0.047 Uiso 1 1 calc R U . . .
H46B H 0.637530 -0.093282 0.362359 0.047 Uiso 1 1 calc R U . . .
C47 C 0.6720(5) 0.1033(5) 0.2540(3) 0.0336(11) Uani 1 1 d . . . . .
H47A H 0.650548 0.047047 0.205455 0.040 Uiso 1 1 calc R U . . .
H47B H 0.639261 0.166405 0.251243 0.040 Uiso 1 1 calc R U . . .
C48 C 0.8553(5) 0.0528(5) 0.2701(3) 0.0359(12) Uani 1 1 d . . . . .
H48A H 0.834654 -0.003209 0.221406 0.043 Uiso 1 1 calc R U . . .
H48B H 0.941621 0.082922 0.278114 0.043 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
Sn1 N2 2.081(4) . ?
Sn1 N1 2.091(4) . ?
Sn2 N3 2.098(4) . ?
Sn2 N4 2.100(4) . ?
Sn2 Sn2 3.1840(6) 2_766 ?
Si1 O1 1.640(3) . ?
Si1 N1 1.717(4) . ?
Si1 C11 1.858(6) . ?
Si1 C12 1.871(6) . ?
Si2 O1 1.636(3) . ?
Si2 N2 1.726(4) . ?
Si2 C14 1.869(5) . ?
Si2 C13 1.871(5) . ?
Si3 O2 1.646(3) . ?
Si3 N3 1.716(4) . ?
Si3 C36 1.854(7) . ?
Si3 C35 1.883(6) . ?
Si4 O2 1.635(3) . ?
Si4 N4 1.727(4) . ?
Si4 C38 1.865(5) . ?
Si4 C37 1.869(5) . ?
N1 C1 1.487(6) . ?
N2 C15 1.489(6) . ?
N3 C25 1.486(6) . ?
N4 C39 1.468(6) . ?
C1 C3 1.535(6) . ?
C1 C4 1.538(7) . ?
C1 C2 1.543(7) . ?
C2 C6 1.536(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C7 1.537(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.543(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C8 1.526(8) . ?
C5 C10 1.529(8) . ?
C5 H5 1.0000 . ?
C6 C9 1.523(8) . ?
C6 C8 1.535(9) . ?
C6 H6 1.0000 . ?
C7 C10 1.527(8) . ?
C7 C9 1.535(8) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
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 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.535(7) . ?
C15 C17 1.544(6) . ?
C15 C18 1.545(6) . ?
C16 C20 1.538(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C21 1.534(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.537(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C22 1.528(9) . ?
C19 C24 1.531(7) . ?
C19 H19 1.0000 . ?
C20 C22 1.530(9) . ?
C20 C23 1.536(9) . ?
C20 H20 1.0000 . ?
C21 C23 1.519(8) . ?
C21 C24 1.534(8) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C28 1.480(8) . ?
C25 C27 1.553(7) . ?
C25 C26 1.564(8) . ?
C26 C29 1.559(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C30 1.572(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C31 1.590(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C32 1.501(10) . ?
C29 C34 1.508(11) . ?
C29 H29 1.0000 . ?
C30 C32 1.499(11) . ?
C30 C33 1.504(12) . ?
C30 H30 1.0000 . ?
C31 C34 1.485(12) . ?
C31 C33 1.510(11) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.541(6) . ?
C39 C41 1.542(6) . ?
C39 C42 1.547(6) . ?
C40 C43 1.535(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C44 1.537(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C45 1.538(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C48 1.524(8) . ?
C43 C46 1.540(9) . ?
C43 H43 1.0000 . ?
C44 C46 1.526(9) . ?
C44 C47 1.542(8) . ?
C44 H44 1.0000 . ?
C45 C48 1.531(8) . ?
C45 C47 1.538(8) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 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 Sn1 N1 101.83(15) . . ?
N3 Sn2 N4 104.84(16) . . ?
N3 Sn2 Sn2 109.81(13) . 2_766 ?
N4 Sn2 Sn2 109.72(11) . 2_766 ?
O1 Si1 N1 103.92(18) . . ?
O1 Si1 C11 105.5(2) . . ?
N1 Si1 C11 115.8(3) . . ?
O1 Si1 C12 108.5(2) . . ?
N1 Si1 C12 113.3(2) . . ?
C11 Si1 C12 109.2(3) . . ?
O1 Si2 N2 103.47(18) . . ?
O1 Si2 C14 108.3(2) . . ?
N2 Si2 C14 116.0(2) . . ?
O1 Si2 C13 105.2(2) . . ?
N2 Si2 C13 114.4(2) . . ?
C14 Si2 C13 108.6(2) . . ?
O2 Si3 N3 103.40(19) . . ?
O2 Si3 C36 105.8(2) . . ?
N3 Si3 C36 116.2(3) . . ?
O2 Si3 C35 108.4(2) . . ?
N3 Si3 C35 114.1(3) . . ?
C36 Si3 C35 108.4(3) . . ?
O2 Si4 N4 103.20(18) . . ?
O2 Si4 C38 105.0(2) . . ?
N4 Si4 C38 115.4(2) . . ?
O2 Si4 C37 109.4(2) . . ?
N4 Si4 C37 114.8(2) . . ?
C38 Si4 C37 108.3(2) . . ?
Si2 O1 Si1 138.1(2) . . ?
Si4 O2 Si3 138.3(2) . . ?
C1 N1 Si1 124.5(3) . . ?
C1 N1 Sn1 115.8(3) . . ?
Si1 N1 Sn1 118.2(2) . . ?
C15 N2 Si2 123.4(3) . . ?
C15 N2 Sn1 115.5(3) . . ?
Si2 N2 Sn1 118.1(2) . . ?
C25 N3 Si3 124.7(3) . . ?
C25 N3 Sn2 118.3(3) . . ?
Si3 N3 Sn2 116.1(2) . . ?
C39 N4 Si4 123.9(3) . . ?
C39 N4 Sn2 120.2(3) . . ?
Si4 N4 Sn2 115.8(2) . . ?
N1 C1 C3 111.5(4) . . ?
N1 C1 C4 110.6(4) . . ?
C3 C1 C4 107.0(4) . . ?
N1 C1 C2 111.4(4) . . ?
C3 C1 C2 108.1(4) . . ?
C4 C1 C2 108.0(4) . . ?
C6 C2 C1 111.2(4) . . ?
C6 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
C6 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C1 C3 C7 111.3(4) . . ?
C1 C3 H3A 109.4 . . ?
C7 C3 H3A 109.4 . . ?
C1 C3 H3B 109.4 . . ?
C7 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C1 C4 C5 111.7(4) . . ?
C1 C4 H4A 109.3 . . ?
C5 C4 H4A 109.3 . . ?
C1 C4 H4B 109.3 . . ?
C5 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
C8 C5 C10 110.3(5) . . ?
C8 C5 C4 108.8(4) . . ?
C10 C5 C4 108.7(5) . . ?
C8 C5 H5 109.7 . . ?
C10 C5 H5 109.7 . . ?
C4 C5 H5 109.7 . . ?
C9 C6 C8 109.8(5) . . ?
C9 C6 C2 109.4(5) . . ?
C8 C6 C2 109.2(5) . . ?
C9 C6 H6 109.5 . . ?
C8 C6 H6 109.5 . . ?
C2 C6 H6 109.5 . . ?
C10 C7 C9 109.4(5) . . ?
C10 C7 C3 109.2(4) . . ?
C9 C7 C3 109.9(4) . . ?
C10 C7 H7 109.5 . . ?
C9 C7 H7 109.5 . . ?
C3 C7 H7 109.5 . . ?
C5 C8 C6 109.4(5) . . ?
C5 C8 H8A 109.8 . . ?
C6 C8 H8A 109.8 . . ?
C5 C8 H8B 109.8 . . ?
C6 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
C6 C9 C7 109.4(4) . . ?
C6 C9 H9A 109.8 . . ?
C7 C9 H9A 109.8 . . ?
C6 C9 H9B 109.8 . . ?
C7 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
C7 C10 C5 109.4(4) . . ?
C7 C10 H10A 109.8 . . ?
C5 C10 H10A 109.8 . . ?
C7 C10 H10B 109.8 . . ?
C5 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 C16 111.3(4) . . ?
N2 C15 C17 110.3(4) . . ?
C16 C15 C17 106.7(4) . . ?
N2 C15 C18 111.4(4) . . ?
C16 C15 C18 109.3(4) . . ?
C17 C15 C18 107.7(4) . . ?
C15 C16 C20 111.1(4) . . ?
C15 C16 H16A 109.4 . . ?
C20 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C20 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C21 C17 C15 111.5(4) . . ?
C21 C17 H17A 109.3 . . ?
C15 C17 H17A 109.3 . . ?
C21 C17 H17B 109.3 . . ?
C15 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C19 C18 C15 110.6(4) . . ?
C19 C18 H18A 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C22 C19 C24 108.3(5) . . ?
C22 C19 C18 110.0(4) . . ?
C24 C19 C18 109.8(4) . . ?
C22 C19 H19 109.6 . . ?
C24 C19 H19 109.6 . . ?
C18 C19 H19 109.6 . . ?
C22 C20 C23 109.5(5) . . ?
C22 C20 C16 109.8(5) . . ?
C23 C20 C16 109.2(5) . . ?
C22 C20 H20 109.5 . . ?
C23 C20 H20 109.5 . . ?
C16 C20 H20 109.5 . . ?
C23 C21 C17 109.7(4) . . ?
C23 C21 C24 110.0(5) . . ?
C17 C21 C24 109.3(4) . . ?
C23 C21 H21 109.3 . . ?
C17 C21 H21 109.3 . . ?
C24 C21 H21 109.3 . . ?
C19 C22 C20 110.0(4) . . ?
C19 C22 H22A 109.7 . . ?
C20 C22 H22A 109.7 . . ?
C19 C22 H22B 109.7 . . ?
C20 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C21 C23 C20 108.5(5) . . ?
C21 C23 H23A 110.0 . . ?
C20 C23 H23A 110.0 . . ?
C21 C23 H23B 110.0 . . ?
C20 C23 H23B 110.0 . . ?
H23A C23 H23B 108.4 . . ?
C19 C24 C21 109.4(4) . . ?
C19 C24 H24A 109.8 . . ?
C21 C24 H24A 109.8 . . ?
C19 C24 H24B 109.8 . . ?
C21 C24 H24B 109.8 . . ?
H24A C24 H24B 108.2 . . ?
C28 C25 N3 112.0(4) . . ?
C28 C25 C27 110.5(5) . . ?
N3 C25 C27 110.7(4) . . ?
C28 C25 C26 108.2(5) . . ?
N3 C25 C26 110.5(4) . . ?
C27 C25 C26 104.7(5) . . ?
C29 C26 C25 110.7(5) . . ?
C29 C26 H26A 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C29 C26 H26B 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C25 C27 C30 110.4(5) . . ?
C25 C27 H27A 109.6 . . ?
C30 C27 H27A 109.6 . . ?
C25 C27 H27B 109.6 . . ?
C30 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
C25 C28 C31 113.1(5) . . ?
C25 C28 H28A 108.9 . . ?
C31 C28 H28A 108.9 . . ?
C25 C28 H28B 108.9 . . ?
C31 C28 H28B 108.9 . . ?
H28A C28 H28B 107.8 . . ?
C32 C29 C34 110.0(6) . . ?
C32 C29 C26 108.3(6) . . ?
C34 C29 C26 107.4(6) . . ?
C32 C29 H29 110.4 . . ?
C34 C29 H29 110.4 . . ?
C26 C29 H29 110.4 . . ?
C32 C30 C33 111.9(6) . . ?
C32 C30 C27 107.7(6) . . ?
C33 C30 C27 107.6(6) . . ?
C32 C30 H30 109.9 . . ?
C33 C30 H30 109.9 . . ?
C27 C30 H30 109.9 . . ?
C34 C31 C33 111.0(6) . . ?
C34 C31 C28 105.0(6) . . ?
C33 C31 C28 106.2(6) . . ?
C34 C31 H31 111.5 . . ?
C33 C31 H31 111.5 . . ?
C28 C31 H31 111.5 . . ?
C30 C32 C29 111.0(6) . . ?
C30 C32 H32A 109.4 . . ?
C29 C32 H32A 109.4 . . ?
C30 C32 H32B 109.4 . . ?
C29 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C30 C33 C31 112.0(6) . . ?
C30 C33 H33A 109.2 . . ?
C31 C33 H33A 109.2 . . ?
C30 C33 H33B 109.2 . . ?
C31 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C31 C34 C29 113.8(6) . . ?
C31 C34 H34A 108.8 . . ?
C29 C34 H34A 108.8 . . ?
C31 C34 H34B 108.8 . . ?
C29 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
Si3 C35 H35A 109.5 . . ?
Si3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si3 C36 H36A 109.5 . . ?
Si3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si4 C37 H37A 109.5 . . ?
Si4 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si4 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si4 C38 H38A 109.5 . . ?
Si4 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si4 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N4 C39 C40 111.5(4) . . ?
N4 C39 C41 110.5(4) . . ?
C40 C39 C41 108.2(4) . . ?
N4 C39 C42 111.8(4) . . ?
C40 C39 C42 107.6(4) . . ?
C41 C39 C42 107.0(4) . . ?
C43 C40 C39 111.8(4) . . ?
C43 C40 H40A 109.3 . . ?
C39 C40 H40A 109.3 . . ?
C43 C40 H40B 109.3 . . ?
C39 C40 H40B 109.3 . . ?
H40A C40 H40B 107.9 . . ?
C44 C41 C39 111.4(4) . . ?
C44 C41 H41A 109.4 . . ?
C39 C41 H41A 109.4 . . ?
C44 C41 H41B 109.4 . . ?
C39 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
C45 C42 C39 111.5(4) . . ?
C45 C42 H42A 109.3 . . ?
C39 C42 H42A 109.3 . . ?
C45 C42 H42B 109.3 . . ?
C39 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
C48 C43 C40 109.5(4) . . ?
C48 C43 C46 109.8(5) . . ?
C40 C43 C46 108.9(5) . . ?
C48 C43 H43 109.5 . . ?
C40 C43 H43 109.5 . . ?
C46 C43 H43 109.5 . . ?
C46 C44 C41 110.1(4) . . ?
C46 C44 C47 108.9(5) . . ?
C41 C44 C47 109.2(4) . . ?
C46 C44 H44 109.5 . . ?
C41 C44 H44 109.5 . . ?
C47 C44 H44 109.5 . . ?
C48 C45 C42 109.9(4) . . ?
C48 C45 C47 109.1(5) . . ?
C42 C45 C47 109.1(4) . . ?
C48 C45 H45 109.6 . . ?
C42 C45 H45 109.6 . . ?
C47 C45 H45 109.6 . . ?
C44 C46 C43 109.5(4) . . ?
C44 C46 H46A 109.8 . . ?
C43 C46 H46A 109.8 . . ?
C44 C46 H46B 109.8 . . ?
C43 C46 H46B 109.8 . . ?
H46A C46 H46B 108.2 . . ?
C45 C47 C44 109.3(4) . . ?
C45 C47 H47A 109.8 . . ?
C44 C47 H47A 109.8 . . ?
C45 C47 H47B 109.8 . . ?
C44 C47 H47B 109.8 . . ?
H47A C47 H47B 108.3 . . ?
C43 C48 C45 109.5(4) . . ?
C43 C48 H48A 109.8 . . ?
C45 C48 H48A 109.8 . . ?
C43 C48 H48B 109.8 . . ?
C45 C48 H48B 109.8 . . ?
H48A C48 H48B 108.2 . . ?

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
N2 Si2 O1 Si1 -59.1(4) . . . . ?
C14 Si2 O1 Si1 64.5(4) . . . . ?
C13 Si2 O1 Si1 -179.5(3) . . . . ?
N1 Si1 O1 Si2 62.6(4) . . . . ?
C11 Si1 O1 Si2 -175.2(4) . . . . ?
C12 Si1 O1 Si2 -58.3(4) . . . . ?
N4 Si4 O2 Si3 65.2(4) . . . . ?
C38 Si4 O2 Si3 -173.5(3) . . . . ?
C37 Si4 O2 Si3 -57.4(4) . . . . ?
N3 Si3 O2 Si4 -67.5(4) . . . . ?
C36 Si3 O2 Si4 169.9(4) . . . . ?
C35 Si3 O2 Si4 53.9(4) . . . . ?
O1 Si1 N1 C1 168.6(4) . . . . ?
C11 Si1 N1 C1 53.4(4) . . . . ?
C12 Si1 N1 C1 -73.8(4) . . . . ?
O1 Si1 N1 Sn1 3.3(3) . . . . ?
C11 Si1 N1 Sn1 -111.8(3) . . . . ?
C12 Si1 N1 Sn1 121.0(3) . . . . ?
O1 Si2 N2 C15 -168.7(3) . . . . ?
C14 Si2 N2 C15 72.9(4) . . . . ?
C13 Si2 N2 C15 -54.8(4) . . . . ?
O1 Si2 N2 Sn1 -9.2(3) . . . . ?
C14 Si2 N2 Sn1 -127.6(2) . . . . ?
C13 Si2 N2 Sn1 104.7(2) . . . . ?
O2 Si3 N3 C25 -171.1(4) . . . . ?
C36 Si3 N3 C25 -55.7(5) . . . . ?
C35 Si3 N3 C25 71.4(5) . . . . ?
O2 Si3 N3 Sn2 -2.1(3) . . . . ?
C36 Si3 N3 Sn2 113.3(3) . . . . ?
C35 Si3 N3 Sn2 -119.5(3) . . . . ?
O2 Si4 N4 C39 -173.5(4) . . . . ?
C38 Si4 N4 C39 72.5(4) . . . . ?
C37 Si4 N4 C39 -54.6(4) . . . . ?
O2 Si4 N4 Sn2 5.5(3) . . . . ?
C38 Si4 N4 Sn2 -108.5(2) . . . . ?
C37 Si4 N4 Sn2 124.4(3) . . . . ?
Si1 N1 C1 C3 31.9(5) . . . . ?
Sn1 N1 C1 C3 -162.6(3) . . . . ?
Si1 N1 C1 C4 150.9(4) . . . . ?
Sn1 N1 C1 C4 -43.6(5) . . . . ?
Si1 N1 C1 C2 -89.0(5) . . . . ?
Sn1 N1 C1 C2 76.6(4) . . . . ?
N1 C1 C2 C6 -179.1(4) . . . . ?
C3 C1 C2 C6 58.1(6) . . . . ?
C4 C1 C2 C6 -57.4(5) . . . . ?
N1 C1 C3 C7 179.9(4) . . . . ?
C4 C1 C3 C7 58.8(5) . . . . ?
C2 C1 C3 C7 -57.3(5) . . . . ?
N1 C1 C4 C5 179.6(4) . . . . ?
C3 C1 C4 C5 -58.7(5) . . . . ?
C2 C1 C4 C5 57.5(5) . . . . ?
C1 C4 C5 C8 -59.9(6) . . . . ?
C1 C4 C5 C10 60.2(6) . . . . ?
C1 C2 C6 C9 -60.3(6) . . . . ?
C1 C2 C6 C8 60.0(6) . . . . ?
C1 C3 C7 C10 -60.9(6) . . . . ?
C1 C3 C7 C9 59.0(6) . . . . ?
C10 C5 C8 C6 -58.7(6) . . . . ?
C4 C5 C8 C6 60.4(6) . . . . ?
C9 C6 C8 C5 59.1(6) . . . . ?
C2 C6 C8 C5 -60.9(6) . . . . ?
C8 C6 C9 C7 -60.1(6) . . . . ?
C2 C6 C9 C7 59.8(6) . . . . ?
C10 C7 C9 C6 60.5(6) . . . . ?
C3 C7 C9 C6 -59.3(6) . . . . ?
C9 C7 C10 C5 -59.9(6) . . . . ?
C3 C7 C10 C5 60.4(6) . . . . ?
C8 C5 C10 C7 59.5(6) . . . . ?
C4 C5 C10 C7 -59.7(6) . . . . ?
Si2 N2 C15 C16 -37.6(5) . . . . ?
Sn1 N2 C15 C16 162.4(3) . . . . ?
Si2 N2 C15 C17 -155.8(3) . . . . ?
Sn1 N2 C15 C17 44.2(4) . . . . ?
Si2 N2 C15 C18 84.7(4) . . . . ?
Sn1 N2 C15 C18 -75.3(4) . . . . ?
N2 C15 C16 C20 -179.4(4) . . . . ?
C17 C15 C16 C20 -59.0(6) . . . . ?
C18 C15 C16 C20 57.2(6) . . . . ?
N2 C15 C17 C21 179.6(4) . . . . ?
C16 C15 C17 C21 58.6(5) . . . . ?
C18 C15 C17 C21 -58.7(5) . . . . ?
N2 C15 C18 C19 179.4(4) . . . . ?
C16 C15 C18 C19 -57.1(5) . . . . ?
C17 C15 C18 C19 58.4(5) . . . . ?
C15 C18 C19 C22 58.7(6) . . . . ?
C15 C18 C19 C24 -60.4(6) . . . . ?
C15 C16 C20 C22 -58.5(6) . . . . ?
C15 C16 C20 C23 61.5(6) . . . . ?
C15 C17 C21 C23 -60.8(6) . . . . ?
C15 C17 C21 C24 59.9(6) . . . . ?
C24 C19 C22 C20 60.5(6) . . . . ?
C18 C19 C22 C20 -59.5(6) . . . . ?
C23 C20 C22 C19 -60.8(6) . . . . ?
C16 C20 C22 C19 59.1(6) . . . . ?
C17 C21 C23 C20 60.0(6) . . . . ?
C24 C21 C23 C20 -60.2(6) . . . . ?
C22 C20 C23 C21 59.8(6) . . . . ?
C16 C20 C23 C21 -60.4(6) . . . . ?
C22 C19 C24 C21 -60.2(5) . . . . ?
C18 C19 C24 C21 59.9(6) . . . . ?
C23 C21 C24 C19 61.2(6) . . . . ?
C17 C21 C24 C19 -59.3(6) . . . . ?
Si3 N3 C25 C28 82.8(6) . . . . ?
Sn2 N3 C25 C28 -86.0(5) . . . . ?
Si3 N3 C25 C27 -41.0(6) . . . . ?
Sn2 N3 C25 C27 150.2(4) . . . . ?
Si3 N3 C25 C26 -156.5(4) . . . . ?
Sn2 N3 C25 C26 34.7(6) . . . . ?
C28 C25 C26 C29 -57.0(7) . . . . ?
N3 C25 C26 C29 -180.0(5) . . . . ?
C27 C25 C26 C29 60.9(7) . . . . ?
C28 C25 C27 C30 54.8(7) . . . . ?
N3 C25 C27 C30 179.5(5) . . . . ?
C26 C25 C27 C30 -61.4(7) . . . . ?
N3 C25 C28 C31 -179.1(5) . . . . ?
C27 C25 C28 C31 -55.3(8) . . . . ?
C26 C25 C28 C31 58.8(7) . . . . ?
C25 C26 C29 C32 -61.6(8) . . . . ?
C25 C26 C29 C34 57.2(7) . . . . ?
C25 C27 C30 C32 62.9(7) . . . . ?
C25 C27 C30 C33 -57.9(7) . . . . ?
C25 C28 C31 C34 -60.0(8) . . . . ?
C25 C28 C31 C33 57.6(8) . . . . ?
C33 C30 C32 C29 56.3(8) . . . . ?
C27 C30 C32 C29 -61.7(7) . . . . ?
C34 C29 C32 C30 -55.6(8) . . . . ?
C26 C29 C32 C30 61.4(8) . . . . ?
C32 C30 C33 C31 -54.1(8) . . . . ?
C27 C30 C33 C31 64.0(8) . . . . ?
C34 C31 C33 C30 51.6(9) . . . . ?
C28 C31 C33 C30 -62.0(8) . . . . ?
C33 C31 C34 C29 -52.9(8) . . . . ?
C28 C31 C34 C29 61.4(7) . . . . ?
C32 C29 C34 C31 55.2(8) . . . . ?
C26 C29 C34 C31 -62.5(7) . . . . ?
Si4 N4 C39 C40 -38.6(5) . . . . ?
Sn2 N4 C39 C40 142.5(3) . . . . ?
Si4 N4 C39 C41 81.8(5) . . . . ?
Sn2 N4 C39 C41 -97.1(4) . . . . ?
Si4 N4 C39 C42 -159.2(3) . . . . ?
Sn2 N4 C39 C42 21.9(5) . . . . ?
N4 C39 C40 C43 179.4(4) . . . . ?
C41 C39 C40 C43 57.7(5) . . . . ?
C42 C39 C40 C43 -57.6(5) . . . . ?
N4 C39 C41 C44 -178.9(4) . . . . ?
C40 C39 C41 C44 -56.6(5) . . . . ?
C42 C39 C41 C44 59.2(5) . . . . ?
N4 C39 C42 C45 179.7(4) . . . . ?
C40 C39 C42 C45 56.9(5) . . . . ?
C41 C39 C42 C45 -59.2(5) . . . . ?
C39 C40 C43 C48 60.1(6) . . . . ?
C39 C40 C43 C46 -59.9(6) . . . . ?
C39 C41 C44 C46 58.9(6) . . . . ?
C39 C41 C44 C47 -60.7(6) . . . . ?
C39 C42 C45 C48 -59.0(6) . . . . ?
C39 C42 C45 C47 60.6(5) . . . . ?
C41 C44 C46 C43 -59.7(6) . . . . ?
C47 C44 C46 C43 60.1(6) . . . . ?
C48 C43 C46 C44 -60.1(6) . . . . ?
C40 C43 C46 C44 59.8(6) . . . . ?
C48 C45 C47 C44 60.7(5) . . . . ?
C42 C45 C47 C44 -59.4(6) . . . . ?
C46 C44 C47 C45 -60.7(5) . . . . ?
C41 C44 C47 C45 59.5(6) . . . . ?
C40 C43 C48 C45 -59.6(6) . . . . ?
C46 C43 C48 C45 59.9(6) . . . . ?
C42 C45 C48 C43 59.3(6) . . . . ?
C47 C45 C48 C43 -60.3(5) . . . . ?

_refine_diff_density_max         3.476
_refine_diff_density_min         -1.398
_refine_diff_density_rms         0.142



# start Validation Reply Form
_vrf_PLAT971_cj1684              
;
PROBLEM: Check Calcd Resid. Dens. 0.98Ang From Sn1 3.61 eA-3
RESPONSE: This is due to anamolous scattering from the heavy Sn atoms (which
can result in Fourier truncations around these atom posiitons).
;

# end Validation Reply Form

####################################################################### 
# 
# 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_cj1689
_database_code_depnum_ccdc_archive 'CCDC 2375860'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2024-08-06 deposited with the CCDC.	2024-08-26 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         ?
_chemical_formula_sum            'C49 H77 N3 O3 Si2 Sn'
_chemical_formula_weight         931.00

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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           23
_space_group_name_H-M_alt        'I 2 2 2'
_space_group_name_Hall           'I 2 2'

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

_cell_length_a                   15.850(3)
_cell_length_b                   25.750(5)
_cell_length_c                   28.570(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11660(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11929
_cell_measurement_theta_min      1.065
_cell_measurement_theta_max      26.372

_exptl_crystal_description       colourless
_exptl_crystal_colour            needle
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_F_000             3952
_exptl_transmission_factor_min   'Value not reported by XDS'
_exptl_transmission_factor_max   'Value not reported by XDS'
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.514
_shelx_estimated_absorpt_T_min   0.960
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  'Value not reported by XDS'
_exptl_absorpt_correction_T_max  'Value not reported by XDS'
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_device_type  MX2
_diffrn_measurement_method       'Omega Scan'
_diffrn_detector_area_resol_mean 13.3
_diffrn_reflns_number            150791
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_av_R_equivalents  0.1001
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.065
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11929
_reflns_number_gt                10463
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.849
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.054 0.000 0.000 862.7 128.3 '2.5 hexane'
2 -0.502 0.000 0.500 793.3 88.8 '1.5 hexane'
3 -0.114 0.500 0.500 862.7 128.3 '2.5 hexane'
4 -0.097 0.500 0.000 793.3 88.8 '1.5 hexane'
5 0.177 0.178 0.283 30.2 0.0 ?
6 0.177 0.822 0.717 30.2 0.0 ?
7 0.323 0.322 0.783 30.2 0.0 ?
8 0.323 0.678 0.217 30.2 0.0 ?
9 0.677 0.322 0.217 30.2 0.0 ?
10 0.677 0.678 0.783 30.2 0.0 ?
11 0.823 0.178 0.717 30.2 0.0 ?
12 0.823 0.822 0.283 30.2 0.0 ?

_smtbx_masks_special_details     
;
The unit cell contains 8 hexane solvates that were poorly ordered, such
that a suitable crystallographic model could not be derived. Consequently,
these solvates were treated as a diffuse contribution to the overall 
scattering without specific atom positions using the Olex2 implementation of
SQUEEZE (Acta Cryst. (2015). C71, 9-18), also known as Solvent Mask. 
(Acta Cryst. A 1990, A46, 194., J. Appl. Cryst., 42: 339-341. & J. Molec. 
Biol. 1994, 243, 100).
;

_computing_data_collection       'AS QEGUI'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1833P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     fmap
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4194 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.012(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11929
_refine_ls_number_parameters     527
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0787
_refine_ls_wR_factor_ref         0.2284
_refine_ls_wR_factor_gt          0.2127
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_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
Sn1 Sn 0.42346(3) 0.22318(2) 0.26930(2) 0.0577(2) Uani 1 1 d . . . . .
Si1 Si 0.57208(14) 0.16158(10) 0.23790(8) 0.0601(5) Uani 1 1 d . . . . .
Si2 Si 0.56975(13) 0.21846(10) 0.33448(8) 0.0607(5) Uani 1 1 d . . . . .
O1 O 0.5739(3) 0.2100(2) 0.2768(2) 0.0597(12) Uani 1 1 d . . . . .
O2 O 0.3022(4) 0.2455(3) 0.2554(2) 0.0637(15) Uani 1 1 d . . . . .
O3 O 0.2736(4) 0.3193(3) 0.2156(2) 0.0682(15) Uani 1 1 d . . . . .
N1 N 0.4632(4) 0.1624(3) 0.2297(3) 0.0612(15) Uani 1 1 d . . . . .
N2 N 0.4606(4) 0.2240(3) 0.3368(2) 0.0602(15) Uani 1 1 d . . . . .
N3 N 0.4108(4) 0.2934(3) 0.2347(3) 0.0551(14) Uani 1 1 d . . . . .
C1 C 0.4092(5) 0.1250(3) 0.2050(3) 0.0586(18) Uani 1 1 d . . . . .
C2 C 0.3326(7) 0.1504(4) 0.1842(4) 0.071(2) Uani 1 1 d . . . . .
H2A H 0.350422 0.177522 0.161739 0.085 Uiso 1 1 calc R U . . .
H2B H 0.299736 0.167450 0.209398 0.085 Uiso 1 1 calc R U . . .
C3 C 0.3783(6) 0.0825(4) 0.2387(4) 0.073(2) Uani 1 1 d . . . . .
H3A H 0.427379 0.064685 0.252868 0.088 Uiso 1 1 calc R U . . .
H3B H 0.344865 0.098466 0.264156 0.088 Uiso 1 1 calc R U . . .
C4 C 0.4595(6) 0.0994(4) 0.1648(4) 0.067(2) Uani 1 1 d . . . . .
H4A H 0.510209 0.082096 0.177800 0.080 Uiso 1 1 calc R U . . .
H4B H 0.478566 0.126434 0.142596 0.080 Uiso 1 1 calc R U . . .
C5 C 0.2769(7) 0.1107(5) 0.1592(5) 0.084(3) Uani 1 1 d . . . . .
H5 H 0.226489 0.128277 0.145374 0.100 Uiso 1 1 calc R U . . .
C6 C 0.3238(7) 0.0430(5) 0.2122(5) 0.080(3) Uani 1 1 d . . . . .
H6 H 0.305368 0.015402 0.234603 0.096 Uiso 1 1 calc R U . . .
C7 C 0.4049(6) 0.0588(4) 0.1384(4) 0.074(3) Uani 1 1 d . . . . .
H7 H 0.438652 0.042021 0.113020 0.089 Uiso 1 1 calc R U . . .
C8 C 0.3307(8) 0.0834(5) 0.1190(5) 0.082(3) Uani 1 1 d . . . . .
H8A H 0.295519 0.056963 0.103043 0.098 Uiso 1 1 calc R U . . .
H8B H 0.347831 0.109573 0.095518 0.098 Uiso 1 1 calc R U . . .
C9 C 0.2490(6) 0.0687(4) 0.1933(5) 0.079(3) Uani 1 1 d . . . . .
H9A H 0.215890 0.084315 0.219106 0.095 Uiso 1 1 calc R U . . .
H9B H 0.212890 0.043013 0.177058 0.095 Uiso 1 1 calc R U . . .
C10 C 0.3760(6) 0.0180(4) 0.1740(5) 0.086(3) Uani 1 1 d . . . . .
H10A H 0.342102 -0.008900 0.157939 0.103 Uiso 1 1 calc R U . . .
H10B H 0.425955 0.000907 0.188027 0.103 Uiso 1 1 calc R U . . .
C11 C 0.6336(6) 0.1829(5) 0.1866(4) 0.077(3) Uani 1 1 d . . . . .
H11A H 0.618642 0.218769 0.178842 0.115 Uiso 1 1 calc R U . . .
H11B H 0.620906 0.160278 0.159950 0.115 Uiso 1 1 calc R U . . .
H11C H 0.693947 0.180878 0.193875 0.115 Uiso 1 1 calc R U . . .
C12 C 0.6142(6) 0.1001(4) 0.2618(4) 0.070(2) Uani 1 1 d . . . . .
H12A H 0.668745 0.106647 0.276855 0.105 Uiso 1 1 calc R U . . .
H12B H 0.621533 0.075002 0.236381 0.105 Uiso 1 1 calc R U . . .
H12C H 0.574584 0.086094 0.284953 0.105 Uiso 1 1 calc R U . . .
C13 C 0.6287(6) 0.2785(4) 0.3466(4) 0.074(2) Uani 1 1 d . . . . .
H13A H 0.688723 0.272826 0.340063 0.110 Uiso 1 1 calc R U . . .
H13B H 0.621487 0.288061 0.379531 0.110 Uiso 1 1 calc R U . . .
H13C H 0.607362 0.306463 0.326606 0.110 Uiso 1 1 calc R U . . .
C14 C 0.6142(6) 0.1632(5) 0.3672(4) 0.076(2) Uani 1 1 d . . . . .
H14A H 0.577399 0.132868 0.363421 0.114 Uiso 1 1 calc R U . . .
H14B H 0.618221 0.172206 0.400402 0.114 Uiso 1 1 calc R U . . .
H14C H 0.670471 0.155087 0.355023 0.114 Uiso 1 1 calc R U . . .
C15 C 0.4058(5) 0.2255(4) 0.3787(3) 0.0596(17) Uani 1 1 d . . . . .
C16 C 0.3247(6) 0.2577(4) 0.3694(4) 0.067(2) Uani 1 1 d . . . . .
H16A H 0.340574 0.293641 0.360714 0.081 Uiso 1 1 calc R U . . .
H16B H 0.293284 0.242338 0.342875 0.081 Uiso 1 1 calc R U . . .
C17 C 0.4533(6) 0.2505(5) 0.4201(4) 0.071(2) Uani 1 1 d . . . . .
H17A H 0.468991 0.286711 0.412334 0.085 Uiso 1 1 calc R U . . .
H17B H 0.505628 0.230835 0.426826 0.085 Uiso 1 1 calc R U . . .
C18 C 0.3782(6) 0.1717(4) 0.3922(4) 0.072(2) Uani 1 1 d . . . . .
H18A H 0.428596 0.150232 0.398812 0.086 Uiso 1 1 calc R U . . .
H18B H 0.347813 0.155668 0.365549 0.086 Uiso 1 1 calc R U . . .
C19 C 0.2673(6) 0.2590(4) 0.4132(4) 0.069(2) Uani 1 1 d . . . . .
H19 H 0.215119 0.279556 0.406668 0.083 Uiso 1 1 calc R U . . .
C20 C 0.3932(8) 0.2497(6) 0.4644(5) 0.096(4) Uani 1 1 d . . . . .
H20 H 0.424461 0.264926 0.491569 0.115 Uiso 1 1 calc R U . . .
C21 C 0.3203(7) 0.1718(5) 0.4354(5) 0.088(3) Uani 1 1 d . . . . .
H21 H 0.303531 0.135558 0.443806 0.105 Uiso 1 1 calc R U . . .
C22 C 0.2448(6) 0.2035(5) 0.4248(4) 0.077(3) Uani 1 1 d . . . . .
H22A H 0.206381 0.203049 0.452069 0.092 Uiso 1 1 calc R U . . .
H22B H 0.214508 0.187945 0.397904 0.092 Uiso 1 1 calc R U . . .
C23 C 0.3169(7) 0.2836(6) 0.4544(4) 0.083(3) Uani 1 1 d . . . . .
H23A H 0.335313 0.319132 0.445954 0.100 Uiso 1 1 calc R U . . .
H23B H 0.280558 0.285775 0.482462 0.100 Uiso 1 1 calc R U . . .
C24 C 0.3718(7) 0.1966(6) 0.4756(4) 0.086(3) Uani 1 1 d . . . . .
H24A H 0.338433 0.195707 0.504831 0.103 Uiso 1 1 calc R U . . .
H24B H 0.424137 0.176395 0.480677 0.103 Uiso 1 1 calc R U . . .
C25 C 0.3242(5) 0.2890(3) 0.2334(4) 0.0620(19) Uani 1 1 d . . . . .
C26 C 0.4601(5) 0.3341(4) 0.2136(3) 0.0610(19) Uani 1 1 d . . . . .
C27 C 0.4837(5) 0.3322(4) 0.1665(3) 0.065(2) Uani 1 1 d . . . . .
C28 C 0.5347(6) 0.3711(4) 0.1490(4) 0.067(2) Uani 1 1 d . . . . .
H28 H 0.549350 0.370539 0.116720 0.081 Uiso 1 1 calc R U . . .
C29 C 0.5653(6) 0.4111(4) 0.1769(4) 0.068(2) Uani 1 1 d . . . . .
C30 C 0.5406(6) 0.4138(4) 0.2224(3) 0.063(2) Uani 1 1 d . . . . .
H30 H 0.560875 0.441404 0.241372 0.076 Uiso 1 1 calc R U . . .
C31 C 0.4849(5) 0.3763(4) 0.2422(3) 0.0606(19) Uani 1 1 d . . . . .
C32 C 0.4494(5) 0.2910(4) 0.1348(3) 0.0609(19) Uani 1 1 d . . . . .
H32 H 0.434385 0.260453 0.154776 0.073 Uiso 1 1 calc R U . . .
C33 C 0.3679(6) 0.3094(4) 0.1105(4) 0.067(2) Uani 1 1 d . . . . .
H33A H 0.325810 0.318839 0.134646 0.080 Uiso 1 1 calc R U . . .
H33B H 0.380378 0.340964 0.091983 0.080 Uiso 1 1 calc R U . . .
C34 C 0.3297(7) 0.2684(5) 0.0782(4) 0.079(3) Uani 1 1 d . . . . .
H34A H 0.281654 0.283886 0.061032 0.095 Uiso 1 1 calc R U . . .
H34B H 0.307538 0.239469 0.097439 0.095 Uiso 1 1 calc R U . . .
C35 C 0.3936(7) 0.2465(5) 0.0425(4) 0.078(3) Uani 1 1 d . . . . .
H35A H 0.368533 0.216368 0.026056 0.094 Uiso 1 1 calc R U . . .
H35B H 0.407157 0.273377 0.018918 0.094 Uiso 1 1 calc R U . . .
C36 C 0.4740(6) 0.2297(4) 0.0675(3) 0.067(2) Uani 1 1 d . . . . .
H36A H 0.461125 0.199385 0.087623 0.081 Uiso 1 1 calc R U . . .
H36B H 0.515896 0.218515 0.043905 0.081 Uiso 1 1 calc R U . . .
C37 C 0.5127(6) 0.2720(5) 0.0975(3) 0.070(2) Uani 1 1 d . . . . .
H37A H 0.529547 0.301566 0.077389 0.084 Uiso 1 1 calc R U . . .
H37B H 0.563950 0.258520 0.113119 0.084 Uiso 1 1 calc R U . . .
C38 C 0.6230(7) 0.4533(4) 0.1541(4) 0.075(2) Uani 1 1 d . . . . .
H38 H 0.596737 0.463437 0.123601 0.090 Uiso 1 1 calc R U . . .
C39 C 0.7105(8) 0.4312(5) 0.1434(5) 0.088(3) Uani 1 1 d . . . . .
H39A H 0.738215 0.420819 0.173043 0.105 Uiso 1 1 calc R U . . .
H39B H 0.704582 0.399762 0.123701 0.105 Uiso 1 1 calc R U . . .
C40 C 0.7652(11) 0.4704(5) 0.1183(6) 0.105(4) Uani 1 1 d . . . . .
H40A H 0.822141 0.455608 0.113320 0.126 Uiso 1 1 calc R U . . .
H40B H 0.740474 0.478246 0.087308 0.126 Uiso 1 1 calc R U . . .
C41 C 0.7720(9) 0.5174(6) 0.1449(5) 0.095(3) Uani 1 1 d . . . . .
H41A H 0.806599 0.542652 0.127205 0.115 Uiso 1 1 calc R U . . .
H41B H 0.801730 0.509826 0.174656 0.115 Uiso 1 1 calc R U . . .
C42 C 0.6897(10) 0.5410(5) 0.1556(5) 0.095(4) Uani 1 1 d . . . . .
H42A H 0.661496 0.551437 0.126165 0.114 Uiso 1 1 calc R U . . .
H42B H 0.698003 0.572505 0.174946 0.114 Uiso 1 1 calc R U . . .
C43 C 0.6335(7) 0.5017(5) 0.1823(5) 0.086(3) Uani 1 1 d . . . . .
H43A H 0.659893 0.493123 0.212800 0.103 Uiso 1 1 calc R U . . .
H43B H 0.577604 0.517365 0.188540 0.103 Uiso 1 1 calc R U . . .
C44 C 0.4505(6) 0.3820(4) 0.2910(3) 0.0628(19) Uani 1 1 d . . . . .
H44 H 0.441974 0.346585 0.304596 0.075 Uiso 1 1 calc R U . . .
C45 C 0.5071(6) 0.4135(4) 0.3244(4) 0.068(2) Uani 1 1 d . . . . .
H45A H 0.562388 0.396005 0.327518 0.082 Uiso 1 1 calc R U . . .
H45B H 0.516937 0.448450 0.311022 0.082 Uiso 1 1 calc R U . . .
C46 C 0.4670(7) 0.4191(5) 0.3728(4) 0.079(3) Uani 1 1 d . . . . .
H46A H 0.460006 0.384245 0.386942 0.095 Uiso 1 1 calc R U . . .
H46B H 0.504935 0.439507 0.393250 0.095 Uiso 1 1 calc R U . . .
C47 C 0.3826(7) 0.4454(4) 0.3702(4) 0.076(3) Uani 1 1 d . . . . .
H47A H 0.390092 0.481514 0.358966 0.091 Uiso 1 1 calc R U . . .
H47B H 0.357252 0.446883 0.401852 0.091 Uiso 1 1 calc R U . . .
C48 C 0.3231(7) 0.4163(5) 0.3371(4) 0.077(3) Uani 1 1 d . . . . .
H48A H 0.269665 0.435898 0.333912 0.092 Uiso 1 1 calc R U . . .
H48B H 0.309762 0.381785 0.350412 0.092 Uiso 1 1 calc R U . . .
C49 C 0.3641(6) 0.4094(5) 0.2881(4) 0.072(2) Uani 1 1 d . . . . .
H49A H 0.325853 0.388743 0.267930 0.086 Uiso 1 1 calc R U . . .
H49B H 0.371408 0.443911 0.273330 0.086 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
Sn1 N2 2.017(6) . ?
Sn1 N1 2.031(8) . ?
Sn1 O2 2.044(6) . ?
Sn1 N3 2.070(7) . ?
Sn1 O1 2.418(6) . ?
Sn1 C25 2.529(9) . ?
Sn1 Si2 2.977(2) . ?
Sn1 Si1 2.978(2) . ?
Si1 O1 1.670(6) . ?
Si1 N1 1.741(8) . ?
Si1 C11 1.843(11) . ?
Si1 C12 1.849(10) . ?
Si2 O1 1.664(6) . ?
Si2 N2 1.737(7) . ?
Si2 C13 1.838(11) . ?
Si2 C14 1.842(11) . ?
O2 C25 1.330(12) . ?
O3 C25 1.231(11) . ?
N1 C1 1.469(11) . ?
N2 C15 1.479(10) . ?
N3 C25 1.378(10) . ?
N3 C26 1.440(11) . ?
C1 C2 1.502(13) . ?
C1 C3 1.538(14) . ?
C1 C4 1.545(13) . ?
C2 C5 1.529(14) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C6 1.535(15) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C7 1.552(14) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C9 1.523(18) . ?
C5 C8 1.593(18) . ?
C5 H5 1.0000 . ?
C6 C9 1.460(16) . ?
C6 C10 1.513(18) . ?
C6 H6 1.0000 . ?
C7 C8 1.447(16) . ?
C7 C10 1.532(17) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
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 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C18 1.502(14) . ?
C15 C17 1.545(13) . ?
C15 C16 1.553(12) . ?
C16 C19 1.547(13) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C20 1.584(17) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C21 1.539(16) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C22 1.510(16) . ?
C19 C23 1.549(15) . ?
C19 H19 1.0000 . ?
C20 C24 1.44(2) . ?
C20 C23 1.518(17) . ?
C20 H20 1.0000 . ?
C21 C22 1.480(16) . ?
C21 C24 1.546(19) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C26 C27 1.396(14) . ?
C26 C31 1.417(14) . ?
C27 C28 1.382(13) . ?
C27 C32 1.497(14) . ?
C28 C29 1.390(15) . ?
C28 H28 0.9500 . ?
C29 C30 1.358(15) . ?
C29 C38 1.563(14) . ?
C30 C31 1.426(12) . ?
C30 H30 0.9500 . ?
C31 C44 1.505(13) . ?
C32 C33 1.542(12) . ?
C32 C37 1.543(12) . ?
C32 H32 1.0000 . ?
C33 C34 1.527(15) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.544(15) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.524(14) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.516(15) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C43 1.493(18) . ?
C38 C39 1.531(16) . ?
C38 H38 1.0000 . ?
C39 C40 1.512(17) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.432(19) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.47(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.550(18) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.541(13) . ?
C44 C49 1.543(13) . ?
C44 H44 1.0000 . ?
C45 C46 1.528(16) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.502(16) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.532(16) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.554(16) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 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 Sn1 N1 116.7(3) . . ?
N2 Sn1 O2 117.2(3) . . ?
N1 Sn1 O2 113.6(3) . . ?
N2 Sn1 N3 118.4(3) . . ?
N1 Sn1 N3 115.9(3) . . ?
O2 Sn1 N3 64.6(3) . . ?
N2 Sn1 O1 68.2(2) . . ?
N1 Sn1 O1 68.6(2) . . ?
O2 Sn1 O1 169.5(2) . . ?
N3 Sn1 O1 105.1(2) . . ?
N2 Sn1 C25 124.2(3) . . ?
N1 Sn1 C25 118.9(3) . . ?
O2 Sn1 C25 31.6(3) . . ?
N3 Sn1 C25 33.0(3) . . ?
O1 Sn1 C25 138.0(2) . . ?
N2 Sn1 Si2 34.36(19) . . ?
N1 Sn1 Si2 94.3(2) . . ?
O2 Sn1 Si2 149.9(2) . . ?
N3 Sn1 Si2 114.18(19) . . ?
O1 Sn1 Si2 33.97(15) . . ?
C25 Sn1 Si2 139.9(2) . . ?
N2 Sn1 Si1 93.6(2) . . ?
N1 Sn1 Si1 34.6(2) . . ?
O2 Sn1 Si1 146.6(2) . . ?
N3 Sn1 Si1 113.44(19) . . ?
O1 Sn1 Si1 34.10(14) . . ?
C25 Sn1 Si1 136.6(2) . . ?
Si2 Sn1 Si1 63.29(7) . . ?
O1 Si1 N1 95.6(3) . . ?
O1 Si1 C11 107.3(5) . . ?
N1 Si1 C11 114.4(4) . . ?
O1 Si1 C12 112.8(4) . . ?
N1 Si1 C12 114.7(4) . . ?
C11 Si1 C12 110.9(5) . . ?
O1 Si1 Sn1 54.2(2) . . ?
N1 Si1 Sn1 41.4(3) . . ?
C11 Si1 Sn1 120.0(4) . . ?
C12 Si1 Sn1 129.1(4) . . ?
O1 Si2 N2 95.0(3) . . ?
O1 Si2 C13 106.0(4) . . ?
N2 Si2 C13 115.5(5) . . ?
O1 Si2 C14 112.7(4) . . ?
N2 Si2 C14 115.1(4) . . ?
C13 Si2 C14 111.1(5) . . ?
O1 Si2 Sn1 54.3(2) . . ?
N2 Si2 Sn1 41.0(2) . . ?
C13 Si2 Sn1 118.6(4) . . ?
C14 Si2 Sn1 130.3(4) . . ?
Si2 O1 Si1 139.1(4) . . ?
Si2 O1 Sn1 91.8(3) . . ?
Si1 O1 Sn1 91.7(2) . . ?
C25 O2 Sn1 94.7(5) . . ?
C1 N1 Si1 129.3(6) . . ?
C1 N1 Sn1 126.3(5) . . ?
Si1 N1 Sn1 104.0(4) . . ?
C15 N2 Si2 128.2(5) . . ?
C15 N2 Sn1 127.0(5) . . ?
Si2 N2 Sn1 104.7(3) . . ?
C25 N3 C26 126.1(7) . . ?
C25 N3 Sn1 92.1(5) . . ?
C26 N3 Sn1 141.6(5) . . ?
N1 C1 C2 112.0(7) . . ?
N1 C1 C3 110.5(8) . . ?
C2 C1 C3 107.4(7) . . ?
N1 C1 C4 109.7(7) . . ?
C2 C1 C4 108.1(8) . . ?
C3 C1 C4 109.0(8) . . ?
C1 C2 C5 111.1(8) . . ?
C1 C2 H2A 109.4 . . ?
C5 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
C5 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C6 C3 C1 110.0(9) . . ?
C6 C3 H3A 109.7 . . ?
C1 C3 H3A 109.7 . . ?
C6 C3 H3B 109.7 . . ?
C1 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C1 C4 C7 111.1(8) . . ?
C1 C4 H4A 109.4 . . ?
C7 C4 H4A 109.4 . . ?
C1 C4 H4B 109.4 . . ?
C7 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C9 C5 C2 110.1(10) . . ?
C9 C5 C8 107.6(9) . . ?
C2 C5 C8 108.9(9) . . ?
C9 C5 H5 110.1 . . ?
C2 C5 H5 110.1 . . ?
C8 C5 H5 110.1 . . ?
C9 C6 C10 111.8(12) . . ?
C9 C6 C3 109.8(10) . . ?
C10 C6 C3 109.2(9) . . ?
C9 C6 H6 108.7 . . ?
C10 C6 H6 108.7 . . ?
C3 C6 H6 108.7 . . ?
C8 C7 C10 108.1(9) . . ?
C8 C7 C4 110.3(8) . . ?
C10 C7 C4 107.8(10) . . ?
C8 C7 H7 110.2 . . ?
C10 C7 H7 110.2 . . ?
C4 C7 H7 110.2 . . ?
C7 C8 C5 110.6(10) . . ?
C7 C8 H8A 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C6 C9 C5 108.8(8) . . ?
C6 C9 H9A 109.9 . . ?
C5 C9 H9A 109.9 . . ?
C6 C9 H9B 109.9 . . ?
C5 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
C6 C10 C7 110.5(9) . . ?
C6 C10 H10A 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 C18 110.8(8) . . ?
N2 C15 C17 110.1(7) . . ?
C18 C15 C17 109.3(8) . . ?
N2 C15 C16 111.2(7) . . ?
C18 C15 C16 107.2(7) . . ?
C17 C15 C16 108.1(8) . . ?
C19 C16 C15 111.1(8) . . ?
C19 C16 H16A 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C19 C16 H16B 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C15 C17 C20 108.2(8) . . ?
C15 C17 H17A 110.0 . . ?
C20 C17 H17A 110.0 . . ?
C15 C17 H17B 110.0 . . ?
C20 C17 H17B 110.0 . . ?
H17A C17 H17B 108.4 . . ?
C15 C18 C21 112.2(9) . . ?
C15 C18 H18A 109.2 . . ?
C21 C18 H18A 109.2 . . ?
C15 C18 H18B 109.2 . . ?
C21 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C22 C19 C16 107.2(8) . . ?
C22 C19 C23 109.9(10) . . ?
C16 C19 C23 108.9(8) . . ?
C22 C19 H19 110.2 . . ?
C16 C19 H19 110.2 . . ?
C23 C19 H19 110.2 . . ?
C24 C20 C23 113.5(11) . . ?
C24 C20 C17 109.2(11) . . ?
C23 C20 C17 108.7(11) . . ?
C24 C20 H20 108.4 . . ?
C23 C20 H20 108.4 . . ?
C17 C20 H20 108.4 . . ?
C22 C21 C18 108.5(10) . . ?
C22 C21 C24 110.6(11) . . ?
C18 C21 C24 106.4(9) . . ?
C22 C21 H21 110.4 . . ?
C18 C21 H21 110.4 . . ?
C24 C21 H21 110.4 . . ?
C21 C22 C19 112.1(9) . . ?
C21 C22 H22A 109.2 . . ?
C19 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
C19 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C20 C23 C19 108.2(10) . . ?
C20 C23 H23A 110.0 . . ?
C19 C23 H23A 110.0 . . ?
C20 C23 H23B 110.0 . . ?
C19 C23 H23B 110.0 . . ?
H23A C23 H23B 108.4 . . ?
C20 C24 C21 110.6(10) . . ?
C20 C24 H24A 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
O3 C25 O2 124.0(7) . . ?
O3 C25 N3 127.5(9) . . ?
O2 C25 N3 108.5(7) . . ?
O3 C25 Sn1 177.3(7) . . ?
O2 C25 Sn1 53.7(4) . . ?
N3 C25 Sn1 54.9(4) . . ?
C27 C26 C31 120.6(9) . . ?
C27 C26 N3 121.6(9) . . ?
C31 C26 N3 117.8(8) . . ?
C28 C27 C26 118.7(9) . . ?
C28 C27 C32 120.5(9) . . ?
C26 C27 C32 120.6(8) . . ?
C27 C28 C29 122.2(9) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 H28 118.9 . . ?
C30 C29 C28 119.1(9) . . ?
C30 C29 C38 122.1(9) . . ?
C28 C29 C38 118.7(9) . . ?
C29 C30 C31 121.6(9) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C26 C31 C30 117.5(8) . . ?
C26 C31 C44 120.6(8) . . ?
C30 C31 C44 121.8(8) . . ?
C27 C32 C33 111.1(8) . . ?
C27 C32 C37 113.9(8) . . ?
C33 C32 C37 109.3(8) . . ?
C27 C32 H32 107.4 . . ?
C33 C32 H32 107.4 . . ?
C37 C32 H32 107.4 . . ?
C34 C33 C32 113.1(9) . . ?
C34 C33 H33A 109.0 . . ?
C32 C33 H33A 109.0 . . ?
C34 C33 H33B 109.0 . . ?
C32 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C33 C34 C35 113.1(9) . . ?
C33 C34 H34A 109.0 . . ?
C35 C34 H34A 109.0 . . ?
C33 C34 H34B 109.0 . . ?
C35 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
C36 C35 C34 110.0(9) . . ?
C36 C35 H35A 109.7 . . ?
C34 C35 H35A 109.7 . . ?
C36 C35 H35B 109.7 . . ?
C34 C35 H35B 109.7 . . ?
H35A C35 H35B 108.2 . . ?
C37 C36 C35 113.5(9) . . ?
C37 C36 H36A 108.9 . . ?
C35 C36 H36A 108.9 . . ?
C37 C36 H36B 108.9 . . ?
C35 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
C36 C37 C32 110.8(8) . . ?
C36 C37 H37A 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
C43 C38 C39 108.5(10) . . ?
C43 C38 C29 114.8(10) . . ?
C39 C38 C29 110.7(9) . . ?
C43 C38 H38 107.5 . . ?
C39 C38 H38 107.5 . . ?
C29 C38 H38 107.5 . . ?
C40 C39 C38 111.4(11) . . ?
C40 C39 H39A 109.3 . . ?
C38 C39 H39A 109.3 . . ?
C40 C39 H39B 109.3 . . ?
C38 C39 H39B 109.3 . . ?
H39A C39 H39B 108.0 . . ?
C41 C40 C39 110.9(12) . . ?
C41 C40 H40A 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?
C40 C41 C42 113.1(13) . . ?
C40 C41 H41A 109.0 . . ?
C42 C41 H41A 109.0 . . ?
C40 C41 H41B 109.0 . . ?
C42 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
C41 C42 C43 110.0(12) . . ?
C41 C42 H42A 109.7 . . ?
C43 C42 H42A 109.7 . . ?
C41 C42 H42B 109.7 . . ?
C43 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
C38 C43 C42 110.0(10) . . ?
C38 C43 H43A 109.7 . . ?
C42 C43 H43A 109.7 . . ?
C38 C43 H43B 109.7 . . ?
C42 C43 H43B 109.7 . . ?
H43A C43 H43B 108.2 . . ?
C31 C44 C45 114.4(8) . . ?
C31 C44 C49 108.4(8) . . ?
C45 C44 C49 108.1(8) . . ?
C31 C44 H44 108.6 . . ?
C45 C44 H44 108.6 . . ?
C49 C44 H44 108.6 . . ?
C46 C45 C44 111.5(8) . . ?
C46 C45 H45A 109.3 . . ?
C44 C45 H45A 109.3 . . ?
C46 C45 H45B 109.3 . . ?
C44 C45 H45B 109.3 . . ?
H45A C45 H45B 108.0 . . ?
C47 C46 C45 111.6(10) . . ?
C47 C46 H46A 109.3 . . ?
C45 C46 H46A 109.3 . . ?
C47 C46 H46B 109.3 . . ?
C45 C46 H46B 109.3 . . ?
H46A C46 H46B 108.0 . . ?
C46 C47 C48 110.9(9) . . ?
C46 C47 H47A 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 108.0 . . ?
C47 C48 C49 110.8(9) . . ?
C47 C48 H48A 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C49 C48 H48B 109.5 . . ?
H48A C48 H48B 108.1 . . ?
C44 C49 C48 111.9(9) . . ?
C44 C49 H49A 109.2 . . ?
C48 C49 H49A 109.2 . . ?
C44 C49 H49B 109.2 . . ?
C48 C49 H49B 109.2 . . ?
H49A C49 H49B 107.9 . . ?

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
N2 Si2 O1 Si1 -90.3(6) . . . . ?
C13 Si2 O1 Si1 151.4(6) . . . . ?
C14 Si2 O1 Si1 29.6(7) . . . . ?
Sn1 Si2 O1 Si1 -94.6(6) . . . . ?
N2 Si2 O1 Sn1 4.3(4) . . . . ?
C13 Si2 O1 Sn1 -114.1(4) . . . . ?
C14 Si2 O1 Sn1 124.2(4) . . . . ?
N1 Si1 O1 Si2 91.7(6) . . . . ?
C11 Si1 O1 Si2 -150.6(6) . . . . ?
C12 Si1 O1 Si2 -28.1(7) . . . . ?
Sn1 Si1 O1 Si2 94.6(6) . . . . ?
N1 Si1 O1 Sn1 -2.9(3) . . . . ?
C11 Si1 O1 Sn1 114.9(4) . . . . ?
C12 Si1 O1 Sn1 -122.7(4) . . . . ?
O1 Si1 N1 C1 -169.7(8) . . . . ?
C11 Si1 N1 C1 78.4(9) . . . . ?
C12 Si1 N1 C1 -51.5(9) . . . . ?
Sn1 Si1 N1 C1 -173.3(10) . . . . ?
O1 Si1 N1 Sn1 3.6(4) . . . . ?
C11 Si1 N1 Sn1 -108.3(5) . . . . ?
C12 Si1 N1 Sn1 121.8(5) . . . . ?
O1 Si2 N2 C15 171.0(8) . . . . ?
C13 Si2 N2 C15 -78.5(10) . . . . ?
C14 Si2 N2 C15 53.0(10) . . . . ?
Sn1 Si2 N2 C15 176.3(11) . . . . ?
O1 Si2 N2 Sn1 -5.3(4) . . . . ?
C13 Si2 N2 Sn1 105.1(5) . . . . ?
C14 Si2 N2 Sn1 -123.3(5) . . . . ?
Si1 N1 C1 C2 -150.2(8) . . . . ?
Sn1 N1 C1 C2 37.9(11) . . . . ?
Si1 N1 C1 C3 90.1(9) . . . . ?
Sn1 N1 C1 C3 -81.8(9) . . . . ?
Si1 N1 C1 C4 -30.1(11) . . . . ?
Sn1 N1 C1 C4 158.0(6) . . . . ?
N1 C1 C2 C5 -179.3(9) . . . . ?
C3 C1 C2 C5 -57.8(12) . . . . ?
C4 C1 C2 C5 59.7(11) . . . . ?
N1 C1 C3 C6 -178.6(8) . . . . ?
C2 C1 C3 C6 58.9(11) . . . . ?
C4 C1 C3 C6 -58.0(10) . . . . ?
N1 C1 C4 C7 179.0(8) . . . . ?
C2 C1 C4 C7 -58.6(10) . . . . ?
C3 C1 C4 C7 57.8(11) . . . . ?
C1 C2 C5 C9 59.0(12) . . . . ?
C1 C2 C5 C8 -58.8(13) . . . . ?
C1 C3 C6 C9 -62.4(12) . . . . ?
C1 C3 C6 C10 60.5(12) . . . . ?
C1 C4 C7 C8 59.3(12) . . . . ?
C1 C4 C7 C10 -58.5(10) . . . . ?
C10 C7 C8 C5 60.0(12) . . . . ?
C4 C7 C8 C5 -57.6(13) . . . . ?
C9 C5 C8 C7 -61.4(11) . . . . ?
C2 C5 C8 C7 57.9(13) . . . . ?
C10 C6 C9 C5 -60.1(12) . . . . ?
C3 C6 C9 C5 61.3(13) . . . . ?
C2 C5 C9 C6 -59.7(12) . . . . ?
C8 C5 C9 C6 58.9(12) . . . . ?
C9 C6 C10 C7 59.4(12) . . . . ?
C3 C6 C10 C7 -62.3(13) . . . . ?
C8 C7 C10 C6 -58.6(12) . . . . ?
C4 C7 C10 C6 60.6(11) . . . . ?
Si2 N2 C15 C18 -90.4(10) . . . . ?
Sn1 N2 C15 C18 85.2(9) . . . . ?
Si2 N2 C15 C17 30.6(12) . . . . ?
Sn1 N2 C15 C17 -153.8(7) . . . . ?
Si2 N2 C15 C16 150.5(7) . . . . ?
Sn1 N2 C15 C16 -34.0(11) . . . . ?
N2 C15 C16 C19 179.8(8) . . . . ?
C18 C15 C16 C19 58.5(10) . . . . ?
C17 C15 C16 C19 -59.2(10) . . . . ?
N2 C15 C17 C20 -178.4(9) . . . . ?
C18 C15 C17 C20 -56.5(11) . . . . ?
C16 C15 C17 C20 60.0(11) . . . . ?
N2 C15 C18 C21 -179.5(8) . . . . ?
C17 C15 C18 C21 59.0(11) . . . . ?
C16 C15 C18 C21 -58.0(11) . . . . ?
C15 C16 C19 C22 -59.3(11) . . . . ?
C15 C16 C19 C23 59.6(11) . . . . ?
C15 C17 C20 C24 60.3(12) . . . . ?
C15 C17 C20 C23 -64.0(13) . . . . ?
C15 C18 C21 C22 59.5(13) . . . . ?
C15 C18 C21 C24 -59.5(12) . . . . ?
C18 C21 C22 C19 -60.4(13) . . . . ?
C24 C21 C22 C19 55.9(13) . . . . ?
C16 C19 C22 C21 60.9(13) . . . . ?
C23 C19 C22 C21 -57.4(12) . . . . ?
C24 C20 C23 C19 -57.8(14) . . . . ?
C17 C20 C23 C19 63.9(13) . . . . ?
C22 C19 C23 C20 55.6(12) . . . . ?
C16 C19 C23 C20 -61.5(13) . . . . ?
C23 C20 C24 C21 57.3(14) . . . . ?
C17 C20 C24 C21 -64.2(12) . . . . ?
C22 C21 C24 C20 -55.1(13) . . . . ?
C18 C21 C24 C20 62.6(13) . . . . ?
Sn1 O2 C25 O3 178.4(9) . . . . ?
Sn1 O2 C25 N3 -2.0(8) . . . . ?
C26 N3 C25 O3 -2.5(16) . . . . ?
Sn1 N3 C25 O3 -178.4(9) . . . . ?
C26 N3 C25 O2 177.8(8) . . . . ?
Sn1 N3 C25 O2 2.0(7) . . . . ?
C26 N3 C25 Sn1 175.9(10) . . . . ?
C25 N3 C26 C27 -84.2(11) . . . . ?
Sn1 N3 C26 C27 89.2(11) . . . . ?
C25 N3 C26 C31 96.4(11) . . . . ?
Sn1 N3 C26 C31 -90.2(11) . . . . ?
C31 C26 C27 C28 2.7(13) . . . . ?
N3 C26 C27 C28 -176.7(8) . . . . ?
C31 C26 C27 C32 -172.8(8) . . . . ?
N3 C26 C27 C32 7.8(12) . . . . ?
C26 C27 C28 C29 2.0(14) . . . . ?
C32 C27 C28 C29 177.6(8) . . . . ?
C27 C28 C29 C30 -3.8(14) . . . . ?
C27 C28 C29 C38 179.7(9) . . . . ?
C28 C29 C30 C31 0.8(14) . . . . ?
C38 C29 C30 C31 177.2(9) . . . . ?
C27 C26 C31 C30 -5.5(13) . . . . ?
N3 C26 C31 C30 173.9(8) . . . . ?
C27 C26 C31 C44 172.1(8) . . . . ?
N3 C26 C31 C44 -8.5(12) . . . . ?
C29 C30 C31 C26 3.8(14) . . . . ?
C29 C30 C31 C44 -173.8(9) . . . . ?
C28 C27 C32 C33 -84.4(10) . . . . ?
C26 C27 C32 C33 91.1(10) . . . . ?
C28 C27 C32 C37 39.6(12) . . . . ?
C26 C27 C32 C37 -144.9(9) . . . . ?
C27 C32 C33 C34 -179.3(8) . . . . ?
C37 C32 C33 C34 54.2(12) . . . . ?
C32 C33 C34 C35 -52.3(13) . . . . ?
C33 C34 C35 C36 50.3(14) . . . . ?
C34 C35 C36 C37 -53.9(12) . . . . ?
C35 C36 C37 C32 58.3(11) . . . . ?
C27 C32 C37 C36 178.8(8) . . . . ?
C33 C32 C37 C36 -56.2(11) . . . . ?
C30 C29 C38 C43 -12.4(14) . . . . ?
C28 C29 C38 C43 164.0(10) . . . . ?
C30 C29 C38 C39 110.9(12) . . . . ?
C28 C29 C38 C39 -72.7(13) . . . . ?
C43 C38 C39 C40 -57.0(15) . . . . ?
C29 C38 C39 C40 176.1(11) . . . . ?
C38 C39 C40 C41 56.4(19) . . . . ?
C39 C40 C41 C42 -56.9(19) . . . . ?
C40 C41 C42 C43 57.3(18) . . . . ?
C39 C38 C43 C42 57.1(14) . . . . ?
C29 C38 C43 C42 -178.4(10) . . . . ?
C41 C42 C43 C38 -57.5(15) . . . . ?
C26 C31 C44 C45 155.5(9) . . . . ?
C30 C31 C44 C45 -27.0(13) . . . . ?
C26 C31 C44 C49 -83.8(11) . . . . ?
C30 C31 C44 C49 93.7(10) . . . . ?
C31 C44 C45 C46 178.2(9) . . . . ?
C49 C44 C45 C46 57.4(11) . . . . ?
C44 C45 C46 C47 -58.9(12) . . . . ?
C45 C46 C47 C48 56.4(13) . . . . ?
C46 C47 C48 C49 -54.5(13) . . . . ?
C31 C44 C49 C48 179.3(9) . . . . ?
C45 C44 C49 C48 -56.2(11) . . . . ?
C47 C48 C49 C44 55.6(12) . . . . ?

_refine_diff_density_max         2.359
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.141




# start Validation Reply Form

_vrf_TYPE047_cj1689              
;
PROBLEM: _exptl_absorpt_correction_T_min is not of type numb.
RESPONSE: The minimum transmission factor is not reported by 
the processing software, XDS.
;
_vrf_TYPE048_cj1689              
;
PROBLEM: _exptl_absorpt_correction_T_max is not of type numb.
RESPONSE: The maximum transmission factor is not reported by 
the processing software, XDS.
;
_vrf_PLAT058_cj1689              
;
PROBLEM: Maximum Transmission Factor Missing ............          ?       
RESPONSE: The maximum transmission factor is not reported by 
the processing software, XDS.
;
_vrf_PLAT059_cj1689              
;
PROBLEM: Minimum Transmission Factor Missing ............          ?       
RESPONSE: The minimum transmission factor is not reported by 
the processing software, XDS.
;
_vrf_PLAT094_cj1689              
;
PROBLEM: Ratio of Maximum / Minimum Residual Density .... 4.36 Report
RESPONSE: This is due to anamolous scattering from the heavy Sn atoms (which
can result in Fourier truncations around these atom posiitons).
;
_vrf_PLAT973_cj1689              
;
PROBLEM: Check Calcd Positive Resid. Density on Sn1 1.59 eA-3
RESPONSE: This is due to anamolous scattering from the heavy Sn atoms (which
can result in Fourier truncations around these atom posiitons).
;


# end Validation Reply Form
####################################################################### 
# 
# 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_cj1683
_database_code_depnum_ccdc_archive 'CCDC 2375868'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2024-08-06 deposited with the CCDC.	2024-08-26 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         ?
_chemical_formula_sum            'C48 H84 N4 O2 Si4 Sn2'
_chemical_formula_weight         1098.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 '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                   13.88140(10)
_cell_length_b                   15.80820(10)
_cell_length_c                   12.12920(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.9800(10)
_cell_angle_gamma                90
_cell_volume                     2516.92(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    123.00(10)
_cell_measurement_reflns_used    39122
_cell_measurement_theta_min      4.6980
_cell_measurement_theta_max      80.2780

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_F_000             1144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    9.118
_shelx_estimated_absorpt_T_min   0.228
_shelx_estimated_absorpt_T_max   0.529
_exptl_absorpt_correction_T_min  0.01535
_exptl_absorpt_correction_T_max  0.09790
_exptl_absorpt_correction_type   sphere
_exptl_crystal_size_rad          0.063
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'w/ scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            61167
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.378
_diffrn_reflns_theta_max         80.466
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5471
_reflns_number_gt                5087
_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       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1019P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     fmap
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5471
_refine_ls_number_parameters     275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1220
_refine_ls_wR_factor_gt          0.1194
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.55167(2) 0.51339(2) 0.13488(2) 0.03780(11) Uani 1 1 d . . . . .
Si1 Si 0.73102(5) 0.37208(4) 0.20456(6) 0.03739(16) Uani 1 1 d . . . . .
Si2 Si 0.52036(5) 0.32415(4) 0.21931(6) 0.03706(16) Uani 1 1 d . . . . .
O1 O 0.61702(14) 0.32950(11) 0.16895(16) 0.0404(4) Uani 1 1 d . . . . .
N1 N 0.70547(18) 0.47913(13) 0.1954(2) 0.0385(5) Uani 1 1 d . . . . .
N2 N 0.48603(16) 0.42846(13) 0.22236(18) 0.0376(4) Uani 1 1 d . . . . .
C1 C 0.78450(19) 0.54610(15) 0.2265(2) 0.0384(5) Uani 1 1 d . . . . .
C2 C 0.7418(2) 0.63158(16) 0.1706(2) 0.0421(5) Uani 1 1 d . . . . .
H2A H 0.715178 0.625091 0.084745 0.051 Uiso 1 1 calc R U . . .
H2B H 0.684514 0.648783 0.197346 0.051 Uiso 1 1 calc R U . . .
C3 C 0.8240(2) 0.70096(17) 0.2024(3) 0.0463(6) Uani 1 1 d . . . . .
H3 H 0.793821 0.755404 0.164830 0.056 Uiso 1 1 calc R U . . .
C4 C 0.8636(2) 0.71230(18) 0.3352(3) 0.0491(6) Uani 1 1 d . . . . .
H4A H 0.916785 0.756647 0.356504 0.059 Uiso 1 1 calc R U . . .
H4B H 0.807120 0.730415 0.362972 0.059 Uiso 1 1 calc R U . . .
C5 C 0.9079(2) 0.62861(18) 0.3932(3) 0.0453(5) Uani 1 1 d . . . . .
H5 H 0.933084 0.635837 0.479853 0.054 Uiso 1 1 calc R U . . .
C6 C 0.8248(2) 0.55985(17) 0.3596(2) 0.0423(5) Uani 1 1 d . . . . .
H6A H 0.767731 0.576796 0.386954 0.051 Uiso 1 1 calc R U . . .
H6B H 0.853151 0.506098 0.398604 0.051 Uiso 1 1 calc R U . . .
C7 C 0.9119(2) 0.67575(18) 0.1596(3) 0.0481(6) Uani 1 1 d . . . . .
H7A H 0.964752 0.720469 0.179537 0.058 Uiso 1 1 calc R U . . .
H7B H 0.886979 0.668739 0.073868 0.058 Uiso 1 1 calc R U . . .
C8 C 0.9576(2) 0.59176(17) 0.2186(3) 0.0448(5) Uani 1 1 d . . . . .
H8 H 1.015385 0.574729 0.191096 0.054 Uiso 1 1 calc R U . . .
C9 C 0.9969(2) 0.60277(18) 0.3510(3) 0.0465(6) Uani 1 1 d . . . . .
H9A H 1.050430 0.646881 0.372660 0.056 Uiso 1 1 calc R U . . .
H9B H 1.027077 0.549060 0.388619 0.056 Uiso 1 1 calc R U . . .
C10 C 0.8755(2) 0.52301(16) 0.1854(3) 0.0406(5) Uani 1 1 d . . . . .
H10A H 0.905299 0.468705 0.221281 0.049 Uiso 1 1 calc R U . . .
H10B H 0.851184 0.515533 0.099731 0.049 Uiso 1 1 calc R U . . .
C11 C 0.8115(2) 0.33491(17) 0.3521(2) 0.0457(5) Uani 1 1 d . . . . .
H11A H 0.780752 0.353037 0.410401 0.069 Uiso 1 1 calc R U . . .
H11B H 0.879966 0.359173 0.371072 0.069 Uiso 1 1 calc R U . . .
H11C H 0.816067 0.273043 0.352288 0.069 Uiso 1 1 calc R U . . .
C12 C 0.7887(2) 0.32809(18) 0.0974(3) 0.0456(5) Uani 1 1 d . . . . .
H12A H 0.779799 0.266549 0.092897 0.068 Uiso 1 1 calc R U . . .
H12B H 0.861511 0.341678 0.122585 0.068 Uiso 1 1 calc R U . . .
H12C H 0.755005 0.352989 0.020451 0.068 Uiso 1 1 calc R U . . .
C13 C 0.5641(2) 0.26979(18) 0.3639(2) 0.0447(5) Uani 1 1 d . . . . .
H13A H 0.603338 0.219241 0.358771 0.067 Uiso 1 1 calc R U . . .
H13B H 0.504872 0.253308 0.386002 0.067 Uiso 1 1 calc R U . . .
H13C H 0.607211 0.308315 0.422771 0.067 Uiso 1 1 calc R U . . .
C14 C 0.4232(2) 0.25611(17) 0.1138(2) 0.0437(5) Uani 1 1 d . . . . .
H14A H 0.406557 0.280021 0.035242 0.066 Uiso 1 1 calc R U . . .
H14B H 0.361503 0.253726 0.136185 0.066 Uiso 1 1 calc R U . . .
H14C H 0.450602 0.198897 0.114543 0.066 Uiso 1 1 calc R U . . .
C15 C 0.39752(19) 0.46038(15) 0.2524(2) 0.0372(5) Uani 1 1 d . . . . .
C16 C 0.3724(2) 0.40242(16) 0.3413(2) 0.0403(5) Uani 1 1 d . . . . .
H16A H 0.432653 0.397979 0.412470 0.048 Uiso 1 1 calc R U . . .
H16B H 0.355906 0.345021 0.307829 0.048 Uiso 1 1 calc R U . . .
C17 C 0.2815(2) 0.43718(16) 0.3738(2) 0.0425(5) Uani 1 1 d . . . . .
H17 H 0.266071 0.397926 0.430535 0.051 Uiso 1 1 calc R U . . .
C18 C 0.3082(2) 0.52527(18) 0.4300(3) 0.0441(6) Uani 1 1 d . . . . .
H18A H 0.249869 0.547885 0.450877 0.053 Uiso 1 1 calc R U . . .
H18B H 0.367580 0.521015 0.502052 0.053 Uiso 1 1 calc R U . . .
C19 C 0.3330(2) 0.58484(16) 0.3427(2) 0.0415(5) Uani 1 1 d . . . . .
H19 H 0.351333 0.642031 0.378676 0.050 Uiso 1 1 calc R U . . .
C20 C 0.42309(19) 0.54867(16) 0.3101(2) 0.0400(5) Uani 1 1 d . . . . .
H20A H 0.483414 0.544045 0.381180 0.048 Uiso 1 1 calc R U . . .
H20B H 0.440249 0.587842 0.255581 0.048 Uiso 1 1 calc R U . . .
C21 C 0.1879(2) 0.44433(17) 0.2646(3) 0.0437(5) Uani 1 1 d . . . . .
H21A H 0.129473 0.466211 0.285862 0.052 Uiso 1 1 calc R U . . .
H21B H 0.169521 0.387772 0.228938 0.052 Uiso 1 1 calc R U . . .
C22 C 0.2111(2) 0.50435(18) 0.1770(3) 0.0404(5) Uani 1 1 d . . . . .
H22 H 0.149889 0.509227 0.105528 0.048 Uiso 1 1 calc R U . . .
C23 C 0.3014(2) 0.46851(17) 0.1444(2) 0.0395(5) Uani 1 1 d . . . . .
H23A H 0.316086 0.506263 0.086653 0.047 Uiso 1 1 calc R U . . .
H23B H 0.282989 0.412194 0.107888 0.047 Uiso 1 1 calc R U . . .
C24 C 0.2401(2) 0.59208(16) 0.2325(2) 0.0417(5) Uani 1 1 d . . . . .
H24A H 0.255767 0.630524 0.176215 0.050 Uiso 1 1 calc R U . . .
H24B H 0.182080 0.616195 0.252569 0.050 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
Sn1 N1 2.091(2) . ?
Sn1 N2 2.095(2) . ?
Sn1 Sn1 3.1448(3) 3_665 ?
Si1 O1 1.6429(19) . ?
Si1 N1 1.725(2) . ?
Si1 C12 1.869(3) . ?
Si1 C11 1.870(3) . ?
Si2 O1 1.6473(19) . ?
Si2 N2 1.720(2) . ?
Si2 C13 1.868(3) . ?
Si2 C14 1.869(3) . ?
N1 C1 1.482(3) . ?
N2 C15 1.479(3) . ?
C1 C6 1.542(3) . ?
C1 C2 1.542(3) . ?
C1 C10 1.545(4) . ?
C2 C3 1.539(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C7 1.527(4) . ?
C3 C4 1.534(4) . ?
C3 H3 1.0000 . ?
C4 C5 1.530(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C9 1.539(4) . ?
C5 C6 1.540(4) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.543(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.529(4) . ?
C8 C10 1.531(4) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
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 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.539(3) . ?
C15 C23 1.542(4) . ?
C15 C20 1.550(3) . ?
C16 C17 1.540(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C21 1.528(4) . ?
C17 C18 1.542(4) . ?
C17 H17 1.0000 . ?
C18 C19 1.537(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C24 1.530(4) . ?
C19 C20 1.539(4) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.535(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C24 1.537(4) . ?
C22 C23 1.541(4) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sn1 N2 102.65(8) . . ?
N1 Sn1 Sn1 113.49(7) . 3_665 ?
N2 Sn1 Sn1 108.32(6) . 3_665 ?
O1 Si1 N1 102.99(10) . . ?
O1 Si1 C12 104.99(11) . . ?
N1 Si1 C12 116.47(13) . . ?
O1 Si1 C11 110.34(12) . . ?
N1 Si1 C11 114.60(12) . . ?
C12 Si1 C11 106.93(13) . . ?
O1 Si2 N2 102.92(10) . . ?
O1 Si2 C13 108.43(12) . . ?
N2 Si2 C13 115.38(12) . . ?
O1 Si2 C14 105.60(12) . . ?
N2 Si2 C14 115.04(12) . . ?
C13 Si2 C14 108.68(12) . . ?
Si1 O1 Si2 138.99(12) . . ?
C1 N1 Si1 124.37(17) . . ?
C1 N1 Sn1 119.41(15) . . ?
Si1 N1 Sn1 116.22(11) . . ?
C15 N2 Si2 126.18(16) . . ?
C15 N2 Sn1 116.06(15) . . ?
Si2 N2 Sn1 115.74(11) . . ?
N1 C1 C6 110.7(2) . . ?
N1 C1 C2 111.5(2) . . ?
C6 C1 C2 107.1(2) . . ?
N1 C1 C10 111.3(2) . . ?
C6 C1 C10 108.3(2) . . ?
C2 C1 C10 107.6(2) . . ?
C3 C2 C1 111.5(2) . . ?
C3 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C7 C3 C4 109.6(2) . . ?
C7 C3 C2 109.8(2) . . ?
C4 C3 C2 109.3(2) . . ?
C7 C3 H3 109.4 . . ?
C4 C3 H3 109.4 . . ?
C2 C3 H3 109.4 . . ?
C5 C4 C3 109.6(2) . . ?
C5 C4 H4A 109.8 . . ?
C3 C4 H4A 109.8 . . ?
C5 C4 H4B 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
C4 C5 C9 108.8(3) . . ?
C4 C5 C6 109.5(2) . . ?
C9 C5 C6 109.7(2) . . ?
C4 C5 H5 109.6 . . ?
C9 C5 H5 109.6 . . ?
C6 C5 H5 109.6 . . ?
C5 C6 C1 111.3(2) . . ?
C5 C6 H6A 109.4 . . ?
C1 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
C1 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C3 C7 C8 108.7(2) . . ?
C3 C7 H7A 109.9 . . ?
C8 C7 H7A 109.9 . . ?
C3 C7 H7B 109.9 . . ?
C8 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C9 C8 C10 109.7(2) . . ?
C9 C8 C7 109.9(2) . . ?
C10 C8 C7 109.3(2) . . ?
C9 C8 H8 109.3 . . ?
C10 C8 H8 109.3 . . ?
C7 C8 H8 109.3 . . ?
C8 C9 C5 109.2(2) . . ?
C8 C9 H9A 109.8 . . ?
C5 C9 H9A 109.8 . . ?
C8 C9 H9B 109.8 . . ?
C5 C9 H9B 109.8 . . ?
H9A C9 H9B 108.3 . . ?
C8 C10 C1 111.4(2) . . ?
C8 C10 H10A 109.4 . . ?
C1 C10 H10A 109.4 . . ?
C8 C10 H10B 109.4 . . ?
C1 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 C16 111.44(19) . . ?
N2 C15 C23 112.2(2) . . ?
C16 C15 C23 108.3(2) . . ?
N2 C15 C20 109.4(2) . . ?
C16 C15 C20 106.9(2) . . ?
C23 C15 C20 108.5(2) . . ?
C15 C16 C17 111.0(2) . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C21 C17 C16 109.9(2) . . ?
C21 C17 C18 109.3(2) . . ?
C16 C17 C18 109.6(2) . . ?
C21 C17 H17 109.3 . . ?
C16 C17 H17 109.3 . . ?
C18 C17 H17 109.3 . . ?
C19 C18 C17 108.9(2) . . ?
C19 C18 H18A 109.9 . . ?
C17 C18 H18A 109.9 . . ?
C19 C18 H18B 109.9 . . ?
C17 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
C24 C19 C18 109.4(2) . . ?
C24 C19 C20 109.1(2) . . ?
C18 C19 C20 109.4(2) . . ?
C24 C19 H19 109.6 . . ?
C18 C19 H19 109.6 . . ?
C20 C19 H19 109.6 . . ?
C19 C20 C15 111.4(2) . . ?
C19 C20 H20A 109.3 . . ?
C15 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
C15 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C17 C21 C22 109.6(2) . . ?
C17 C21 H21A 109.7 . . ?
C22 C21 H21A 109.7 . . ?
C17 C21 H21B 109.7 . . ?
C22 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C21 C22 C24 109.8(2) . . ?
C21 C22 C23 108.8(2) . . ?
C24 C22 C23 109.0(2) . . ?
C21 C22 H22 109.8 . . ?
C24 C22 H22 109.8 . . ?
C23 C22 H22 109.8 . . ?
C22 C23 C15 111.3(2) . . ?
C22 C23 H23A 109.4 . . ?
C15 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C15 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C19 C24 C22 110.0(2) . . ?
C19 C24 H24A 109.7 . . ?
C22 C24 H24A 109.7 . . ?
C19 C24 H24B 109.7 . . ?
C22 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?

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
N1 Si1 O1 Si2 -65.0(2) . . . . ?
C12 Si1 O1 Si2 172.65(18) . . . . ?
C11 Si1 O1 Si2 57.8(2) . . . . ?
N2 Si2 O1 Si1 60.3(2) . . . . ?
C13 Si2 O1 Si1 -62.4(2) . . . . ?
C14 Si2 O1 Si1 -178.73(18) . . . . ?
O1 Si1 N1 C1 176.1(2) . . . . ?
C12 Si1 N1 C1 -69.6(2) . . . . ?
C11 Si1 N1 C1 56.2(3) . . . . ?
O1 Si1 N1 Sn1 -4.27(15) . . . . ?
C12 Si1 N1 Sn1 110.02(15) . . . . ?
C11 Si1 N1 Sn1 -124.13(15) . . . . ?
O1 Si2 N2 C15 175.10(19) . . . . ?
C13 Si2 N2 C15 -67.0(2) . . . . ?
C14 Si2 N2 C15 60.8(2) . . . . ?
O1 Si2 N2 Sn1 12.00(14) . . . . ?
C13 Si2 N2 Sn1 129.88(13) . . . . ?
C14 Si2 N2 Sn1 -102.32(14) . . . . ?
Si1 N1 C1 C6 -80.6(3) . . . . ?
Sn1 N1 C1 C6 99.8(2) . . . . ?
Si1 N1 C1 C2 160.22(19) . . . . ?
Sn1 N1 C1 C2 -19.4(3) . . . . ?
Si1 N1 C1 C10 40.0(3) . . . . ?
Sn1 N1 C1 C10 -139.60(18) . . . . ?
N1 C1 C2 C3 -179.7(2) . . . . ?
C6 C1 C2 C3 59.0(3) . . . . ?
C10 C1 C2 C3 -57.3(3) . . . . ?
C1 C2 C3 C7 60.0(3) . . . . ?
C1 C2 C3 C4 -60.2(3) . . . . ?
C7 C3 C4 C5 -61.2(3) . . . . ?
C2 C3 C4 C5 59.1(3) . . . . ?
C3 C4 C5 C9 60.7(3) . . . . ?
C3 C4 C5 C6 -59.3(3) . . . . ?
C4 C5 C6 C1 60.3(3) . . . . ?
C9 C5 C6 C1 -59.1(3) . . . . ?
N1 C1 C6 C5 179.4(2) . . . . ?
C2 C1 C6 C5 -58.8(3) . . . . ?
C10 C1 C6 C5 57.0(3) . . . . ?
C4 C3 C7 C8 60.0(3) . . . . ?
C2 C3 C7 C8 -60.0(3) . . . . ?
C3 C7 C8 C9 -60.0(3) . . . . ?
C3 C7 C8 C10 60.5(3) . . . . ?
C10 C8 C9 C5 -59.9(3) . . . . ?
C7 C8 C9 C5 60.3(3) . . . . ?
C4 C5 C9 C8 -60.3(3) . . . . ?
C6 C5 C9 C8 59.5(3) . . . . ?
C9 C8 C10 C1 59.9(3) . . . . ?
C7 C8 C10 C1 -60.7(3) . . . . ?
N1 C1 C10 C8 -179.5(2) . . . . ?
C6 C1 C10 C8 -57.5(3) . . . . ?
C2 C1 C10 C8 58.0(3) . . . . ?
Si2 N2 C15 C16 31.0(3) . . . . ?
Sn1 N2 C15 C16 -165.91(16) . . . . ?
Si2 N2 C15 C23 -90.6(2) . . . . ?
Sn1 N2 C15 C23 72.4(2) . . . . ?
Si2 N2 C15 C20 149.01(18) . . . . ?
Sn1 N2 C15 C20 -47.9(2) . . . . ?
N2 C15 C16 C17 178.9(2) . . . . ?
C23 C15 C16 C17 -57.3(3) . . . . ?
C20 C15 C16 C17 59.4(3) . . . . ?
C15 C16 C17 C21 59.1(3) . . . . ?
C15 C16 C17 C18 -61.1(3) . . . . ?
C21 C17 C18 C19 -61.1(3) . . . . ?
C16 C17 C18 C19 59.5(3) . . . . ?
C17 C18 C19 C24 60.5(3) . . . . ?
C17 C18 C19 C20 -59.1(3) . . . . ?
C24 C19 C20 C15 -59.2(3) . . . . ?
C18 C19 C20 C15 60.5(3) . . . . ?
N2 C15 C20 C19 179.8(2) . . . . ?
C16 C15 C20 C19 -59.4(3) . . . . ?
C23 C15 C20 C19 57.2(3) . . . . ?
C16 C17 C21 C22 -59.9(3) . . . . ?
C18 C17 C21 C22 60.5(3) . . . . ?
C17 C21 C22 C24 -59.2(3) . . . . ?
C17 C21 C22 C23 60.0(3) . . . . ?
C21 C22 C23 C15 -60.1(3) . . . . ?
C24 C22 C23 C15 59.5(3) . . . . ?
N2 C15 C23 C22 -178.3(2) . . . . ?
C16 C15 C23 C22 58.3(3) . . . . ?
C20 C15 C23 C22 -57.4(3) . . . . ?
C18 C19 C24 C22 -59.5(3) . . . . ?
C20 C19 C24 C22 60.2(3) . . . . ?
C21 C22 C24 C19 58.7(3) . . . . ?
C23 C22 C24 C19 -60.4(3) . . . . ?

_refine_diff_density_max         2.035
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.202




# start Validation Reply Form

_vrf_PLAT094_cj1683              
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       5.53 Report
RESPONSE: This is due to anamolous scattering from the heavy Sn atoms (which
can result in Fourier truncations around these atom posiitons).
;
_vrf_PLAT973_cj1683              
;
PROBLEM: Check Calcd Positive Resid. Density on       Sn1       1.88 eA-3  
RESPONSE: This is due to anamolous scattering from the heavy Sn atoms (which
can result in Fourier truncations around these atom posiitons).
;
_vrf_PLAT971_cj1683              
;
PROBLEM: Check Calcd Resid. Dens.  0.77Ang From Sn1             2.02 eA-3  
RESPONSE: This is due to anamolous scattering from the heavy Sn atoms (which
can result in Fourier truncations around these atom posiitons).
;

# end Validation Reply Form

####################################################################### 
# 
# 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_cj1687
_database_code_depnum_ccdc_archive 'CCDC 2375863'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2024-08-06 deposited with the CCDC.	2024-08-26 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         ?
_chemical_formula_sum            'C60 H89 N3 O Si2 Sn'
_chemical_formula_weight         1043.21

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'
Sn Sn -0.6537 1.4246 '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                   12.7009(2)
_cell_length_b                   21.8593(4)
_cell_length_c                   19.9906(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.796(2)
_cell_angle_gamma                90
_cell_volume                     5511.05(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    123.0(2)
_cell_measurement_reflns_used    33235
_cell_measurement_theta_min      3.4180
_cell_measurement_theta_max      32.0660

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_F_000             2224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.549
_shelx_estimated_absorpt_T_min   0.810
_shelx_estimated_absorpt_T_max   0.853
_exptl_absorpt_correction_T_min  0.42137
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'w\ scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            76316
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.362
_diffrn_reflns_theta_max         32.333
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             16800
_reflns_number_gt                12391
_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       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0348P)²+1.3632P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     fmap
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16800
_refine_ls_number_parameters     608
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.0905
_refine_ls_wR_factor_gt          0.0827
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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
Sn1 Sn 0.42217(2) 0.43530(2) 0.19302(2) 0.01746(4) Uani 1 1 d . . . . .
Si1 Si 0.42199(4) 0.53250(3) 0.30836(3) 0.02035(11) Uani 1 1 d . . . . .
Si2 Si 0.20651(4) 0.48077(3) 0.23974(3) 0.02053(11) Uani 1 1 d . . . . .
O1 O 0.31177(10) 0.49278(7) 0.29423(6) 0.0240(3) Uani 1 1 d . . . . .
N1 N 0.51358(12) 0.36879(7) 0.17264(7) 0.0180(3) Uani 1 1 d . . . . .
N2 N 0.49358(12) 0.50618(7) 0.24572(7) 0.0178(3) Uani 1 1 d . . . . .
N3 N 0.26195(12) 0.44815(7) 0.17305(8) 0.0199(3) Uani 1 1 d . . . . .
C1 C 0.47629(14) 0.31659(8) 0.13701(9) 0.0173(3) Uani 1 1 d . . . . .
C2 C 0.49968(14) 0.30859(9) 0.06957(9) 0.0185(4) Uani 1 1 d . . . . .
C3 C 0.47084(14) 0.25449(9) 0.03597(9) 0.0205(4) Uani 1 1 d . . . . .
H3 H 0.487795 0.249547 -0.008736 0.025 Uiso 1 1 calc R U . . .
C4 C 0.41835(15) 0.20722(9) 0.06461(9) 0.0205(4) Uani 1 1 d . . . . .
C5 C 0.39585(15) 0.21535(9) 0.13062(9) 0.0209(4) Uani 1 1 d . . . . .
H5 H 0.360339 0.183563 0.151361 0.025 Uiso 1 1 calc R U . . .
C6 C 0.42336(14) 0.26813(9) 0.16719(9) 0.0185(4) Uani 1 1 d . . . . .
C7 C 0.55924(14) 0.35821(9) 0.03664(9) 0.0188(4) Uani 1 1 d . . . . .
H7 H 0.529826 0.398424 0.049409 0.023 Uiso 1 1 calc R U . . .
C8 C 0.67670(14) 0.35731(9) 0.06426(10) 0.0228(4) Uani 1 1 d . . . . .
H8A H 0.683878 0.362565 0.113779 0.027 Uiso 1 1 calc R U . . .
H8B H 0.707372 0.317112 0.054499 0.027 Uiso 1 1 calc R U . . .
C9 C 0.73833(15) 0.40790(10) 0.03329(10) 0.0261(4) Uani 1 1 d . . . . .
H9A H 0.711771 0.448276 0.046230 0.031 Uiso 1 1 calc R U . . .
H9B H 0.814277 0.405055 0.051126 0.031 Uiso 1 1 calc R U . . .
C10 C 0.72659(17) 0.40273(10) -0.04282(10) 0.0280(4) Uani 1 1 d . . . . .
H10A H 0.757183 0.363467 -0.055913 0.034 Uiso 1 1 calc R U . . .
H10B H 0.765945 0.436384 -0.061798 0.034 Uiso 1 1 calc R U . . .
C11 C 0.61041(17) 0.40590(11) -0.07120(10) 0.0291(5) Uani 1 1 d . . . . .
H11A H 0.603632 0.401074 -0.120767 0.035 Uiso 1 1 calc R U . . .
H11B H 0.581238 0.446391 -0.061016 0.035 Uiso 1 1 calc R U . . .
C12 C 0.54695(17) 0.35526(10) -0.04052(9) 0.0271(4) Uani 1 1 d . . . . .
H12A H 0.471006 0.359369 -0.057935 0.033 Uiso 1 1 calc R U . . .
H12B H 0.571556 0.314851 -0.054767 0.033 Uiso 1 1 calc R U . . .
C13 C 0.38216(16) 0.15132(9) 0.02357(10) 0.0235(4) Uani 1 1 d . . . . .
H13 H 0.417082 0.153072 -0.018673 0.028 Uiso 1 1 calc R U . . .
C14 C 0.26252(18) 0.15305(10) 0.00235(12) 0.0342(5) Uani 1 1 d . . . . .
H14A H 0.225083 0.152743 0.043066 0.041 Uiso 1 1 calc R U . . .
H14B H 0.243939 0.191503 -0.022434 0.041 Uiso 1 1 calc R U . . .
C15 C 0.2255(2) 0.09868(12) -0.04224(14) 0.0449(6) Uani 1 1 d . . . . .
H15A H 0.147300 0.100043 -0.052519 0.054 Uiso 1 1 calc R U . . .
H15B H 0.256330 0.101676 -0.085334 0.054 Uiso 1 1 calc R U . . .
C16 C 0.25743(19) 0.03890(11) -0.00885(13) 0.0381(5) Uani 1 1 d . . . . .
H16A H 0.236737 0.004924 -0.040431 0.046 Uiso 1 1 calc R U . . .
H16B H 0.219513 0.033501 0.031261 0.046 Uiso 1 1 calc R U . . .
C17 C 0.37645(19) 0.03649(10) 0.01241(12) 0.0352(5) Uani 1 1 d . . . . .
H17A H 0.414119 0.036896 -0.028205 0.042 Uiso 1 1 calc R U . . .
H17B H 0.394424 -0.002164 0.036949 0.042 Uiso 1 1 calc R U . . .
C18 C 0.41374(19) 0.09064(10) 0.05755(12) 0.0335(5) Uani 1 1 d . . . . .
H18A H 0.382237 0.087664 0.100429 0.040 Uiso 1 1 calc R U . . .
H18B H 0.491821 0.089016 0.068194 0.040 Uiso 1 1 calc R U . . .
C19 C 0.39842(14) 0.27458(9) 0.23942(9) 0.0188(4) Uani 1 1 d . . . . .
H19 H 0.374528 0.317707 0.244789 0.023 Uiso 1 1 calc R U . . .
C20 C 0.30957(15) 0.23320(9) 0.25828(9) 0.0232(4) Uani 1 1 d . . . . .
H20A H 0.330335 0.189875 0.253784 0.028 Uiso 1 1 calc R U . . .
H20B H 0.244586 0.240561 0.226799 0.028 Uiso 1 1 calc R U . . .
C21 C 0.28615(17) 0.24507(10) 0.33047(10) 0.0282(4) Uani 1 1 d . . . . .
H21A H 0.259216 0.287307 0.333994 0.034 Uiso 1 1 calc R U . . .
H21B H 0.230425 0.216501 0.341791 0.034 Uiso 1 1 calc R U . . .
C22 C 0.38550(19) 0.23661(11) 0.38034(10) 0.0328(5) Uani 1 1 d . . . . .
H22A H 0.408047 0.193257 0.380412 0.039 Uiso 1 1 calc R U . . .
H22B H 0.369531 0.247055 0.426264 0.039 Uiso 1 1 calc R U . . .
C23 C 0.47511(18) 0.27726(12) 0.36161(10) 0.0344(5) Uani 1 1 d . . . . .
H23A H 0.539919 0.269325 0.393044 0.041 Uiso 1 1 calc R U . . .
H23B H 0.455358 0.320723 0.366361 0.041 Uiso 1 1 calc R U . . .
C24 C 0.49834(16) 0.26556(10) 0.28951(9) 0.0269(4) Uani 1 1 d . . . . .
H24A H 0.524803 0.223247 0.285778 0.032 Uiso 1 1 calc R U . . .
H24B H 0.554363 0.293981 0.278303 0.032 Uiso 1 1 calc R U . . .
C25 C 0.60889(14) 0.51733(9) 0.24335(9) 0.0191(4) Uani 1 1 d . . . . .
C26 C 0.63496(15) 0.51624(9) 0.17010(9) 0.0209(4) Uani 1 1 d . . . . .
H26A H 0.615859 0.475857 0.149759 0.025 Uiso 1 1 calc R U . . .
H26B H 0.592628 0.547833 0.143555 0.025 Uiso 1 1 calc R U . . .
C27 C 0.63962(16) 0.58070(10) 0.27243(10) 0.0251(4) Uani 1 1 d . . . . .
H27A H 0.623070 0.583028 0.319526 0.030 Uiso 1 1 calc R U . . .
H27B H 0.597545 0.612456 0.245976 0.030 Uiso 1 1 calc R U . . .
C28 C 0.67673(15) 0.46852(10) 0.28359(10) 0.0250(4) Uani 1 1 d . . . . .
H28A H 0.661404 0.468891 0.331011 0.030 Uiso 1 1 calc R U . . .
H28B H 0.658227 0.427563 0.264586 0.030 Uiso 1 1 calc R U . . .
C29 C 0.75360(15) 0.52840(10) 0.16764(10) 0.0254(4) Uani 1 1 d . . . . .
H29 H 0.768940 0.527328 0.119725 0.030 Uiso 1 1 calc R U . . .
C30 C 0.75850(17) 0.59303(11) 0.27056(11) 0.0320(5) Uani 1 1 d . . . . .
H30 H 0.777074 0.634183 0.290406 0.038 Uiso 1 1 calc R U . . .
C31 C 0.79536(16) 0.48074(11) 0.28113(11) 0.0319(5) Uani 1 1 d . . . . .
H31 H 0.838254 0.448613 0.307513 0.038 Uiso 1 1 calc R U . . .
C32 C 0.78262(17) 0.59153(11) 0.19754(11) 0.0310(5) Uani 1 1 d . . . . .
H32A H 0.858874 0.599736 0.195667 0.037 Uiso 1 1 calc R U . . .
H32B H 0.741082 0.623520 0.171131 0.037 Uiso 1 1 calc R U . . .
C33 C 0.81856(16) 0.47921(11) 0.20747(11) 0.0312(5) Uani 1 1 d . . . . .
H33A H 0.895034 0.486445 0.205323 0.037 Uiso 1 1 calc R U . . .
H33B H 0.800145 0.438511 0.187728 0.037 Uiso 1 1 calc R U . . .
C34 C 0.82376(17) 0.54375(13) 0.31129(11) 0.0381(6) Uani 1 1 d . . . . .
H34A H 0.900322 0.551711 0.310445 0.046 Uiso 1 1 calc R U . . .
H34B H 0.808765 0.544913 0.358758 0.046 Uiso 1 1 calc R U . . .
C35 C 0.38919(17) 0.61504(10) 0.30171(11) 0.0310(5) Uani 1 1 d . . . . .
H35A H 0.360728 0.624742 0.255210 0.046 Uiso 1 1 calc R U . . .
H35B H 0.453398 0.639216 0.314524 0.046 Uiso 1 1 calc R U . . .
H35C H 0.336112 0.624814 0.331893 0.046 Uiso 1 1 calc R U . . .
C36 C 0.48159(16) 0.51231(11) 0.39458(9) 0.0290(5) Uani 1 1 d . . . . .
H36A H 0.432368 0.523204 0.426901 0.044 Uiso 1 1 calc R U . . .
H36B H 0.548167 0.534803 0.405429 0.044 Uiso 1 1 calc R U . . .
H36C H 0.495758 0.468252 0.397046 0.044 Uiso 1 1 calc R U . . .
C37 C 0.13851(17) 0.55467(10) 0.21830(11) 0.0285(4) Uani 1 1 d . . . . .
H37A H 0.125131 0.575613 0.259815 0.043 Uiso 1 1 calc R U . . .
H37B H 0.070997 0.546976 0.190463 0.043 Uiso 1 1 calc R U . . .
H37C H 0.183536 0.580409 0.193329 0.043 Uiso 1 1 calc R U . . .
C38 C 0.11797(16) 0.42986(10) 0.28242(10) 0.0287(4) Uani 1 1 d . . . . .
H38A H 0.155638 0.391941 0.296180 0.043 Uiso 1 1 calc R U . . .
H38B H 0.054594 0.420230 0.251325 0.043 Uiso 1 1 calc R U . . .
H38C H 0.097033 0.450584 0.322266 0.043 Uiso 1 1 calc R U . . .
C39 C 0.20420(14) 0.41608(9) 0.11424(9) 0.0185(4) Uani 1 1 d . . . . .
C40 C 0.09675(14) 0.44746(9) 0.09289(9) 0.0197(4) Uani 1 1 d . . . . .
H40A H 0.053104 0.446328 0.130754 0.024 Uiso 1 1 calc R U . . .
H40B H 0.108668 0.490842 0.081725 0.024 Uiso 1 1 calc R U . . .
C41 C 0.18308(15) 0.34886(9) 0.13045(9) 0.0220(4) Uani 1 1 d . . . . .
H41A H 0.140183 0.346754 0.168632 0.026 Uiso 1 1 calc R U . . .
H41B H 0.251304 0.327850 0.144083 0.026 Uiso 1 1 calc R U . . .
C42 C 0.26898(14) 0.41809(9) 0.05422(9) 0.0198(4) Uani 1 1 d . . . . .
H42A H 0.338307 0.397936 0.066778 0.024 Uiso 1 1 calc R U . . .
H42B H 0.282485 0.461220 0.042746 0.024 Uiso 1 1 calc R U . . .
C43 C 0.03759(14) 0.41514(9) 0.03152(9) 0.0216(4) Uani 1 1 d . . . . .
H43 H -0.031797 0.436089 0.018466 0.026 Uiso 1 1 calc R U . . .
C44 C 0.12404(16) 0.31620(9) 0.06909(10) 0.0256(4) Uani 1 1 d . . . . .
H44 H 0.111436 0.272513 0.080671 0.031 Uiso 1 1 calc R U . . .
C45 C 0.21031(15) 0.38586(10) -0.00743(9) 0.0238(4) Uani 1 1 d . . . . .
H45 H 0.254264 0.387664 -0.045713 0.029 Uiso 1 1 calc R U . . .
C46 C 0.10424(16) 0.41780(10) -0.02759(10) 0.0261(4) Uani 1 1 d . . . . .
H46A H 0.065938 0.397302 -0.067439 0.031 Uiso 1 1 calc R U . . .
H46B H 0.116548 0.460946 -0.039547 0.031 Uiso 1 1 calc R U . . .
C47 C 0.01746(15) 0.34826(10) 0.04928(10) 0.0263(4) Uani 1 1 d . . . . .
H47A H -0.021771 0.327329 0.010054 0.032 Uiso 1 1 calc R U . . .
H47B H -0.026043 0.346425 0.087189 0.032 Uiso 1 1 calc R U . . .
C48 C 0.19114(17) 0.31906(10) 0.01040(10) 0.0285(4) Uani 1 1 d . . . . .
H48A H 0.259870 0.298302 0.023148 0.034 Uiso 1 1 calc R U . . .
H48B H 0.153951 0.297702 -0.029230 0.034 Uiso 1 1 calc R U . . .
C49 C 0.8688(2) 0.30096(13) 0.21701(13) 0.0462(6) Uani 1 1 d . . . . .
H49 H 0.866608 0.318599 0.173435 0.055 Uiso 1 1 calc R U . . .
C50 C 0.9613(2) 0.27438(13) 0.24651(15) 0.0509(7) Uani 1 1 d . . . . .
H50 H 1.022449 0.273604 0.223396 0.061 Uiso 1 1 calc R U . . .
C51 C 0.9643(2) 0.24902(14) 0.30961(15) 0.0530(7) Uani 1 1 d . . . . .
H51 H 1.027674 0.230617 0.330283 0.064 Uiso 1 1 calc R U . . .
C52 C 0.8755(2) 0.25026(14) 0.34282(13) 0.0477(7) Uani 1 1 d . . . . .
H52 H 0.877637 0.232577 0.386366 0.057 Uiso 1 1 calc R U . . .
C53 C 0.78394(19) 0.27698(13) 0.31321(11) 0.0420(6) Uani 1 1 d . . . . .
H53 H 0.722940 0.278062 0.336482 0.050 Uiso 1 1 calc R U . . .
C54 C 0.7801(2) 0.30222(12) 0.24990(12) 0.0410(6) Uani 1 1 d . . . . .
H54 H 0.716530 0.320364 0.229162 0.049 Uiso 1 1 calc R U . . .
C55 C 0.3898(3) 0.36712(16) 0.49294(17) 0.0640(9) Uani 1 1 d . . . . .
H55 H 0.451158 0.381561 0.474914 0.077 Uiso 1 1 calc R U . . .
C56 C 0.4023(3) 0.33214(17) 0.54927(19) 0.0729(11) Uani 1 1 d . . . . .
H56 H 0.470880 0.321119 0.569896 0.087 Uiso 1 1 calc R U . . .
C57 C 0.3099(5) 0.31245(15) 0.57654(17) 0.0810(13) Uani 1 1 d . . . . .
H57 H 0.314679 0.288147 0.616188 0.097 Uiso 1 1 calc R U . . .
C58 C 0.2142(3) 0.32950(19) 0.5441(3) 0.0841(14) Uani 1 1 d . . . . .
H58 H 0.150790 0.317588 0.561447 0.101 Uiso 1 1 calc R U . . .
C59 C 0.2090(3) 0.36297(18) 0.4878(3) 0.0848(13) Uani 1 1 d . . . . .
H59 H 0.141463 0.373689 0.465173 0.102 Uiso 1 1 calc R U . . .
C60 C 0.2962(4) 0.38173(15) 0.46247(18) 0.0722(10) Uani 1 1 d . . . . .
H60 H 0.290380 0.405603 0.422486 0.087 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
Sn1 N1 1.9337(15) . ?
Sn1 N2 2.0267(15) . ?
Sn1 N3 2.0462(15) . ?
Si1 O1 1.6431(14) . ?
Si1 N2 1.7307(15) . ?
Si1 C36 1.852(2) . ?
Si1 C35 1.853(2) . ?
Si2 O1 1.6426(14) . ?
Si2 N3 1.7332(16) . ?
Si2 C37 1.858(2) . ?
Si2 C38 1.860(2) . ?
N1 C1 1.398(2) . ?
N2 C25 1.491(2) . ?
N3 C39 1.486(2) . ?
C1 C2 1.425(2) . ?
C1 C6 1.426(3) . ?
C2 C3 1.388(3) . ?
C2 C7 1.517(2) . ?
C3 C4 1.389(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(3) . ?
C4 C13 1.513(3) . ?
C5 C6 1.388(3) . ?
C5 H5 0.9500 . ?
C6 C19 1.521(2) . ?
C7 C8 1.528(3) . ?
C7 C12 1.533(2) . ?
C7 H7 1.0000 . ?
C8 C9 1.528(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.515(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.519(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.539(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C18 1.522(3) . ?
C13 C14 1.529(3) . ?
C13 H13 1.0000 . ?
C14 C15 1.526(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.501(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.522(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.529(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.528(3) . ?
C19 C24 1.533(3) . ?
C19 H19 1.0000 . ?
C20 C21 1.530(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.524(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.525(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.527(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C27 1.535(3) . ?
C25 C28 1.538(3) . ?
C25 C26 1.539(2) . ?
C26 C29 1.537(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C30 1.539(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C31 1.537(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C33 1.522(3) . ?
C29 C32 1.531(3) . ?
C29 H29 1.0000 . ?
C30 C32 1.527(3) . ?
C30 C34 1.533(4) . ?
C30 H30 1.0000 . ?
C31 C34 1.530(3) . ?
C31 C33 1.536(3) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C42 1.534(2) . ?
C39 C41 1.535(3) . ?
C39 C40 1.542(2) . ?
C40 C43 1.533(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C44 1.536(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C45 1.534(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C47 1.533(3) . ?
C43 C46 1.534(3) . ?
C43 H43 1.0000 . ?
C44 C48 1.531(3) . ?
C44 C47 1.534(3) . ?
C44 H44 1.0000 . ?
C45 C46 1.528(3) . ?
C45 C48 1.529(3) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C54 1.370(3) . ?
C49 C50 1.378(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.374(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.374(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.372(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.376(3) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C60 1.310(5) . ?
C55 C56 1.355(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.418(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.361(6) . ?
C57 H57 0.9500 . ?
C58 C59 1.337(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.336(6) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sn1 N2 116.19(6) . . ?
N1 Sn1 N3 132.08(6) . . ?
N2 Sn1 N3 111.72(6) . . ?
O1 Si1 N2 102.11(7) . . ?
O1 Si1 C36 106.27(9) . . ?
N2 Si1 C36 113.72(9) . . ?
O1 Si1 C35 108.82(9) . . ?
N2 Si1 C35 113.87(9) . . ?
C36 Si1 C35 111.25(10) . . ?
O1 Si2 N3 101.71(7) . . ?
O1 Si2 C37 109.49(9) . . ?
N3 Si2 C37 113.60(9) . . ?
O1 Si2 C38 106.27(8) . . ?
N3 Si2 C38 115.44(9) . . ?
C37 Si2 C38 109.66(10) . . ?
Si2 O1 Si1 143.95(9) . . ?
C1 N1 Sn1 123.06(12) . . ?
C25 N2 Si1 124.81(12) . . ?
C25 N2 Sn1 119.30(11) . . ?
Si1 N2 Sn1 112.90(8) . . ?
C39 N3 Si2 126.53(12) . . ?
C39 N3 Sn1 118.43(11) . . ?
Si2 N3 Sn1 113.05(8) . . ?
N1 C1 C2 119.09(16) . . ?
N1 C1 C6 122.61(16) . . ?
C2 C1 C6 118.07(16) . . ?
C3 C2 C1 119.33(17) . . ?
C3 C2 C7 121.07(16) . . ?
C1 C2 C7 119.56(16) . . ?
C2 C3 C4 123.12(17) . . ?
C2 C3 H3 118.4 . . ?
C4 C3 H3 118.4 . . ?
C3 C4 C5 117.21(17) . . ?
C3 C4 C13 120.48(17) . . ?
C5 C4 C13 122.22(17) . . ?
C6 C5 C4 122.51(17) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C5 C6 C1 119.76(16) . . ?
C5 C6 C19 120.62(17) . . ?
C1 C6 C19 119.62(16) . . ?
C2 C7 C8 110.47(15) . . ?
C2 C7 C12 114.20(15) . . ?
C8 C7 C12 109.99(15) . . ?
C2 C7 H7 107.3 . . ?
C8 C7 H7 107.3 . . ?
C12 C7 H7 107.3 . . ?
C9 C8 C7 111.68(16) . . ?
C9 C8 H8A 109.3 . . ?
C7 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C8 111.01(17) . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C9 C10 C11 110.34(16) . . ?
C9 C10 H10A 109.6 . . ?
C11 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
C11 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C10 C11 C12 110.48(17) . . ?
C10 C11 H11A 109.6 . . ?
C12 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C7 C12 C11 112.02(16) . . ?
C7 C12 H12A 109.2 . . ?
C11 C12 H12A 109.2 . . ?
C7 C12 H12B 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C4 C13 C18 114.50(17) . . ?
C4 C13 C14 111.02(16) . . ?
C18 C13 C14 110.24(18) . . ?
C4 C13 H13 106.9 . . ?
C18 C13 H13 106.9 . . ?
C14 C13 H13 106.9 . . ?
C15 C14 C13 111.75(18) . . ?
C15 C14 H14A 109.3 . . ?
C13 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?
C16 C15 C14 111.7(2) . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 C17 111.2(2) . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C16 C17 C18 111.46(19) . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C13 C18 C17 111.36(18) . . ?
C13 C18 H18A 109.4 . . ?
C17 C18 H18A 109.4 . . ?
C13 C18 H18B 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C6 C19 C20 114.97(15) . . ?
C6 C19 C24 111.03(15) . . ?
C20 C19 C24 109.95(15) . . ?
C6 C19 H19 106.8 . . ?
C20 C19 H19 106.8 . . ?
C24 C19 H19 106.8 . . ?
C19 C20 C21 111.35(16) . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C21 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C22 C21 C20 110.99(17) . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C23 110.66(17) . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C22 C23 C24 111.56(18) . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 C19 110.95(17) . . ?
C23 C24 H24A 109.4 . . ?
C19 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C19 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
N2 C25 C27 110.01(15) . . ?
N2 C25 C28 111.20(15) . . ?
C27 C25 C28 109.05(16) . . ?
N2 C25 C26 110.52(14) . . ?
C27 C25 C26 107.50(15) . . ?
C28 C25 C26 108.46(15) . . ?
C29 C26 C25 110.49(15) . . ?
C29 C26 H26A 109.6 . . ?
C25 C26 H26A 109.6 . . ?
C29 C26 H26B 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C25 C27 C30 110.81(17) . . ?
C25 C27 H27A 109.5 . . ?
C30 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C30 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C31 C28 C25 110.70(17) . . ?
C31 C28 H28A 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C31 C28 H28B 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C33 C29 C32 109.99(18) . . ?
C33 C29 C26 109.52(16) . . ?
C32 C29 C26 109.57(17) . . ?
C33 C29 H29 109.2 . . ?
C32 C29 H29 109.2 . . ?
C26 C29 H29 109.2 . . ?
C32 C30 C34 109.61(19) . . ?
C32 C30 C27 109.14(17) . . ?
C34 C30 C27 109.54(18) . . ?
C32 C30 H30 109.5 . . ?
C34 C30 H30 109.5 . . ?
C27 C30 H30 109.5 . . ?
C34 C31 C33 109.54(19) . . ?
C34 C31 C28 109.28(18) . . ?
C33 C31 C28 109.09(16) . . ?
C34 C31 H31 109.6 . . ?
C33 C31 H31 109.6 . . ?
C28 C31 H31 109.6 . . ?
C30 C32 C29 109.04(17) . . ?
C30 C32 H32A 109.9 . . ?
C29 C32 H32A 109.9 . . ?
C30 C32 H32B 109.9 . . ?
C29 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
C29 C33 C31 109.43(17) . . ?
C29 C33 H33A 109.8 . . ?
C31 C33 H33A 109.8 . . ?
C29 C33 H33B 109.8 . . ?
C31 C33 H33B 109.8 . . ?
H33A C33 H33B 108.2 . . ?
C31 C34 C30 109.63(17) . . ?
C31 C34 H34A 109.7 . . ?
C30 C34 H34A 109.7 . . ?
C31 C34 H34B 109.7 . . ?
C30 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
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 . . ?
Si1 C36 H36A 109.5 . . ?
Si1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
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 . . ?
N3 C39 C42 110.19(14) . . ?
N3 C39 C41 111.52(15) . . ?
C42 C39 C41 108.41(15) . . ?
N3 C39 C40 110.30(15) . . ?
C42 C39 C40 108.06(14) . . ?
C41 C39 C40 108.25(15) . . ?
C43 C40 C39 110.51(15) . . ?
C43 C40 H40A 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C43 C40 H40B 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?
C39 C41 C44 110.94(15) . . ?
C39 C41 H41A 109.5 . . ?
C44 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C44 C41 H41B 109.5 . . ?
H41A C41 H41B 108.0 . . ?
C39 C42 C45 111.14(15) . . ?
C39 C42 H42A 109.4 . . ?
C45 C42 H42A 109.4 . . ?
C39 C42 H42B 109.4 . . ?
C45 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C47 C43 C40 109.48(15) . . ?
C47 C43 C46 109.69(17) . . ?
C40 C43 C46 109.64(15) . . ?
C47 C43 H43 109.3 . . ?
C40 C43 H43 109.3 . . ?
C46 C43 H43 109.3 . . ?
C48 C44 C47 109.75(16) . . ?
C48 C44 C41 109.25(16) . . ?
C47 C44 C41 109.04(16) . . ?
C48 C44 H44 109.6 . . ?
C47 C44 H44 109.6 . . ?
C41 C44 H44 109.6 . . ?
C46 C45 C48 109.75(17) . . ?
C46 C45 C42 109.35(16) . . ?
C48 C45 C42 109.08(16) . . ?
C46 C45 H45 109.6 . . ?
C48 C45 H45 109.6 . . ?
C42 C45 H45 109.6 . . ?
C45 C46 C43 109.21(15) . . ?
C45 C46 H46A 109.8 . . ?
C43 C46 H46A 109.8 . . ?
C45 C46 H46B 109.8 . . ?
C43 C46 H46B 109.8 . . ?
H46A C46 H46B 108.3 . . ?
C43 C47 C44 109.21(16) . . ?
C43 C47 H47A 109.8 . . ?
C44 C47 H47A 109.8 . . ?
C43 C47 H47B 109.8 . . ?
C44 C47 H47B 109.8 . . ?
H47A C47 H47B 108.3 . . ?
C45 C48 C44 109.63(16) . . ?
C45 C48 H48A 109.7 . . ?
C44 C48 H48A 109.7 . . ?
C45 C48 H48B 109.7 . . ?
C44 C48 H48B 109.7 . . ?
H48A C48 H48B 108.2 . . ?
C54 C49 C50 120.7(2) . . ?
C54 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C51 C50 C49 119.5(2) . . ?
C51 C50 H50 120.3 . . ?
C49 C50 H50 120.3 . . ?
C52 C51 C50 120.0(2) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C53 C52 C51 120.1(2) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C52 C53 C54 120.2(2) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C49 C54 C53 119.5(2) . . ?
C49 C54 H54 120.3 . . ?
C53 C54 H54 120.3 . . ?
C60 C55 C56 122.3(3) . . ?
C60 C55 H55 118.9 . . ?
C56 C55 H55 118.9 . . ?
C55 C56 C57 118.1(3) . . ?
C55 C56 H56 121.0 . . ?
C57 C56 H56 121.0 . . ?
C58 C57 C56 117.8(3) . . ?
C58 C57 H57 121.1 . . ?
C56 C57 H57 121.1 . . ?
C59 C58 C57 120.2(4) . . ?
C59 C58 H58 119.9 . . ?
C57 C58 H58 119.9 . . ?
C60 C59 C58 121.7(4) . . ?
C60 C59 H59 119.1 . . ?
C58 C59 H59 119.1 . . ?
C55 C60 C59 119.8(4) . . ?
C55 C60 H60 120.1 . . ?
C59 C60 H60 120.1 . . ?

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
N3 Si2 O1 Si1 66.49(17) . . . . ?
C37 Si2 O1 Si1 -53.98(18) . . . . ?
C38 Si2 O1 Si1 -172.34(15) . . . . ?
N2 Si1 O1 Si2 -64.64(17) . . . . ?
C36 Si1 O1 Si2 175.94(15) . . . . ?
C35 Si1 O1 Si2 56.05(18) . . . . ?
O1 Si1 N2 C25 -166.70(14) . . . . ?
C36 Si1 N2 C25 -52.66(18) . . . . ?
C35 Si1 N2 C25 76.19(17) . . . . ?
O1 Si1 N2 Sn1 -6.54(10) . . . . ?
C36 Si1 N2 Sn1 107.50(10) . . . . ?
C35 Si1 N2 Sn1 -123.65(10) . . . . ?
O1 Si2 N3 C39 166.85(15) . . . . ?
C37 Si2 N3 C39 -75.61(17) . . . . ?
C38 Si2 N3 C39 52.30(18) . . . . ?
O1 Si2 N3 Sn1 3.28(10) . . . . ?
C37 Si2 N3 Sn1 120.83(10) . . . . ?
C38 Si2 N3 Sn1 -111.27(10) . . . . ?
Sn1 N1 C1 C2 107.80(16) . . . . ?
Sn1 N1 C1 C6 -77.8(2) . . . . ?
N1 C1 C2 C3 174.48(16) . . . . ?
C6 C1 C2 C3 -0.2(3) . . . . ?
N1 C1 C2 C7 -3.2(2) . . . . ?
C6 C1 C2 C7 -177.91(16) . . . . ?
C1 C2 C3 C4 0.9(3) . . . . ?
C7 C2 C3 C4 178.53(17) . . . . ?
C2 C3 C4 C5 -0.9(3) . . . . ?
C2 C3 C4 C13 175.59(17) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C13 C4 C5 C6 -176.11(18) . . . . ?
C4 C5 C6 C1 0.3(3) . . . . ?
C4 C5 C6 C19 -179.20(17) . . . . ?
N1 C1 C6 C5 -174.82(16) . . . . ?
C2 C1 C6 C5 -0.3(3) . . . . ?
N1 C1 C6 C19 4.7(3) . . . . ?
C2 C1 C6 C19 179.14(15) . . . . ?
C3 C2 C7 C8 -102.5(2) . . . . ?
C1 C2 C7 C8 75.1(2) . . . . ?
C3 C2 C7 C12 22.1(3) . . . . ?
C1 C2 C7 C12 -160.26(17) . . . . ?
C2 C7 C8 C9 -178.55(16) . . . . ?
C12 C7 C8 C9 54.5(2) . . . . ?
C7 C8 C9 C10 -57.2(2) . . . . ?
C8 C9 C10 C11 58.1(2) . . . . ?
C9 C10 C11 C12 -57.3(2) . . . . ?
C2 C7 C12 C11 -179.03(17) . . . . ?
C8 C7 C12 C11 -54.2(2) . . . . ?
C10 C11 C12 C7 56.1(2) . . . . ?
C3 C4 C13 C18 130.3(2) . . . . ?
C5 C4 C13 C18 -53.3(3) . . . . ?
C3 C4 C13 C14 -104.0(2) . . . . ?
C5 C4 C13 C14 72.3(2) . . . . ?
C4 C13 C14 C15 177.0(2) . . . . ?
C18 C13 C14 C15 -55.0(3) . . . . ?
C13 C14 C15 C16 55.5(3) . . . . ?
C14 C15 C16 C17 -55.0(3) . . . . ?
C15 C16 C17 C18 55.2(3) . . . . ?
C4 C13 C18 C17 -178.77(18) . . . . ?
C14 C13 C18 C17 55.2(2) . . . . ?
C16 C17 C18 C13 -55.7(3) . . . . ?
C5 C6 C19 C20 -21.8(2) . . . . ?
C1 C6 C19 C20 158.72(17) . . . . ?
C5 C6 C19 C24 103.8(2) . . . . ?
C1 C6 C19 C24 -75.7(2) . . . . ?
C6 C19 C20 C21 -177.10(16) . . . . ?
C24 C19 C20 C21 56.7(2) . . . . ?
C19 C20 C21 C22 -56.8(2) . . . . ?
C20 C21 C22 C23 55.6(2) . . . . ?
C21 C22 C23 C24 -55.8(3) . . . . ?
C22 C23 C24 C19 56.4(2) . . . . ?
C6 C19 C24 C23 175.30(17) . . . . ?
C20 C19 C24 C23 -56.3(2) . . . . ?
Si1 N2 C25 C27 -34.3(2) . . . . ?
Sn1 N2 C25 C27 166.75(12) . . . . ?
Si1 N2 C25 C28 86.67(18) . . . . ?
Sn1 N2 C25 C28 -72.32(17) . . . . ?
Si1 N2 C25 C26 -152.81(13) . . . . ?
Sn1 N2 C25 C26 48.20(19) . . . . ?
N2 C25 C26 C29 179.41(16) . . . . ?
C27 C25 C26 C29 59.3(2) . . . . ?
C28 C25 C26 C29 -58.4(2) . . . . ?
N2 C25 C27 C30 179.88(16) . . . . ?
C28 C25 C27 C30 57.7(2) . . . . ?
C26 C25 C27 C30 -59.7(2) . . . . ?
N2 C25 C28 C31 -179.65(16) . . . . ?
C27 C25 C28 C31 -58.2(2) . . . . ?
C26 C25 C28 C31 58.6(2) . . . . ?
C25 C26 C29 C33 60.2(2) . . . . ?
C25 C26 C29 C32 -60.6(2) . . . . ?
C25 C27 C30 C32 61.1(2) . . . . ?
C25 C27 C30 C34 -58.9(2) . . . . ?
C25 C28 C31 C34 59.8(2) . . . . ?
C25 C28 C31 C33 -59.9(2) . . . . ?
C34 C30 C32 C29 60.0(2) . . . . ?
C27 C30 C32 C29 -60.0(2) . . . . ?
C33 C29 C32 C30 -60.4(2) . . . . ?
C26 C29 C32 C30 60.1(2) . . . . ?
C32 C29 C33 C31 60.0(2) . . . . ?
C26 C29 C33 C31 -60.5(2) . . . . ?
C34 C31 C33 C29 -59.3(2) . . . . ?
C28 C31 C33 C29 60.2(2) . . . . ?
C33 C31 C34 C30 59.3(2) . . . . ?
C28 C31 C34 C30 -60.2(2) . . . . ?
C32 C30 C34 C31 -59.9(2) . . . . ?
C27 C30 C34 C31 59.8(2) . . . . ?
Si2 N3 C39 C42 156.00(13) . . . . ?
Sn1 N3 C39 C42 -41.22(19) . . . . ?
Si2 N3 C39 C41 -83.54(19) . . . . ?
Sn1 N3 C39 C41 79.24(17) . . . . ?
Si2 N3 C39 C40 36.8(2) . . . . ?
Sn1 N3 C39 C40 -160.43(12) . . . . ?
N3 C39 C40 C43 179.11(15) . . . . ?
C42 C39 C40 C43 58.61(19) . . . . ?
C41 C39 C40 C43 -58.61(19) . . . . ?
N3 C39 C41 C44 -179.62(15) . . . . ?
C42 C39 C41 C44 -58.1(2) . . . . ?
C40 C39 C41 C44 58.9(2) . . . . ?
N3 C39 C42 C45 -179.35(15) . . . . ?
C41 C39 C42 C45 58.35(19) . . . . ?
C40 C39 C42 C45 -58.8(2) . . . . ?
C39 C40 C43 C47 60.2(2) . . . . ?
C39 C40 C43 C46 -60.2(2) . . . . ?
C39 C41 C44 C48 59.6(2) . . . . ?
C39 C41 C44 C47 -60.3(2) . . . . ?
C39 C42 C45 C46 60.2(2) . . . . ?
C39 C42 C45 C48 -59.9(2) . . . . ?
C48 C45 C46 C43 60.0(2) . . . . ?
C42 C45 C46 C43 -59.6(2) . . . . ?
C47 C43 C46 C45 -60.2(2) . . . . ?
C40 C43 C46 C45 60.0(2) . . . . ?
C40 C43 C47 C44 -60.4(2) . . . . ?
C46 C43 C47 C44 59.9(2) . . . . ?
C48 C44 C47 C43 -59.5(2) . . . . ?
C41 C44 C47 C43 60.1(2) . . . . ?
C46 C45 C48 C44 -59.8(2) . . . . ?
C42 C45 C48 C44 60.0(2) . . . . ?
C47 C44 C48 C45 59.5(2) . . . . ?
C41 C44 C48 C45 -60.0(2) . . . . ?
C54 C49 C50 C51 -0.1(5) . . . . ?
C49 C50 C51 C52 0.0(5) . . . . ?
C50 C51 C52 C53 -0.2(5) . . . . ?
C51 C52 C53 C54 0.5(5) . . . . ?
C50 C49 C54 C53 0.4(4) . . . . ?
C52 C53 C54 C49 -0.6(4) . . . . ?
C60 C55 C56 C57 -1.8(5) . . . . ?
C55 C56 C57 C58 0.5(5) . . . . ?
C56 C57 C58 C59 1.0(5) . . . . ?
C57 C58 C59 C60 -1.4(6) . . . . ?
C56 C55 C60 C59 1.4(5) . . . . ?
C58 C59 C60 C55 0.2(6) . . . . ?

_refine_diff_density_max         0.914
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.083



# start Validation Reply Form
_vrf_PLAT331_cj1687              
;
PROBLEM: Small Aver Phenyl C-C Dist C55 --C60 . 1.35 Ang.
RESPONSE: This is due to a minor component of disorder in a benzene
solvate which has been modelled adequately.
;
_vrf_PLAT910_cj1687              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 24 Note
RESPONSE: This is due to hardware contraints of the diffractometer. 
;
# end Validation Reply Form
####################################################################### 
# 
# 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_cj1694
_database_code_depnum_ccdc_archive 'CCDC 2375864'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2024-08-06 deposited with the CCDC.	2024-08-26 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         ?
_chemical_formula_sum            'C35.50 H55 Br Mg O2'
_chemical_formula_weight         618.01

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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                   11.650(2)
_cell_length_b                   16.270(3)
_cell_length_c                   20.410(4)
_cell_angle_alpha                110.10(3)
_cell_angle_beta                 90.20(3)
_cell_angle_gamma                110.90(3)
_cell_volume                     3358.7(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    81308
_cell_measurement_theta_min      1.074
_cell_measurement_theta_max      26.372

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_F_000             1324
_exptl_transmission_factor_min   'Value not reported by XDS'
_exptl_transmission_factor_max   'Value not reported by XDS'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.271
_shelx_estimated_absorpt_T_min   0.832
_shelx_estimated_absorpt_T_max   0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  'Value not reported by XDS'
_exptl_absorpt_correction_T_max  'Value not reported by XDS'
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_device_type  MX2
_diffrn_measurement_method       'Omega Scan'
_diffrn_detector_area_resol_mean 13.3
_diffrn_reflns_number            81308
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.074
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             13370
_reflns_number_gt                7485
_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       'AS QEGUI'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1268P)²+0.9124P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13370
_refine_ls_number_parameters     1180
_refine_ls_number_restraints     2059
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_gt           0.0682
_refine_ls_wR_factor_ref         0.2352
_refine_ls_wR_factor_gt          0.1960
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_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
Br1 Br 0.44141(5) 0.94142(4) 0.26009(3) 0.1015(2) Uani 1 1 d . . . . .
Br2 Br -0.00059(5) 0.05828(4) 0.23968(3) 0.1022(2) Uani 1 1 d . . . . .
Mg1 Mg 0.53660(12) 0.88476(9) 0.33510(8) 0.0677(4) Uani 1 1 d . . . . .
Mg2 Mg 0.15051(12) 0.11473(10) 0.16466(8) 0.0689(4) Uani 1 1 d . . . . .
O1 O 0.6700(17) 1.0129(9) 0.3933(8) 0.072(4) Uani 0.629(13) 1 d D U P A 1
O2 O 0.6416(9) 0.8294(5) 0.2676(5) 0.075(2) Uani 0.754(10) 1 d D U P A 1
O3 O 0.3125(3) 0.1723(2) 0.23101(16) 0.0762(8) Uani 1 1 d D U . . .
O4 O 0.1564(15) -0.0111(9) 0.1080(8) 0.072(4) Uani 0.618(12) 1 d D U P B 1
O5 O 0.636(3) 0.8176(13) 0.2750(13) 0.078(7) Uani 0.246(10) 1 d D U P A 2
O6 O 0.678(3) 1.0090(15) 0.3906(12) 0.069(6) Uani 0.371(13) 1 d D U P A 2
O7 O 0.169(3) -0.0120(13) 0.1085(11) 0.069(5) Uani 0.382(12) 1 d D U P B 2
C1 C 0.4524(4) 0.7875(3) 0.3878(2) 0.0688(10) Uani 1 1 d . . . . .
C2 C 0.3277(4) 0.7226(3) 0.3689(3) 0.0779(12) Uani 1 1 d . . . . .
C3 C 0.2822(4) 0.6514(3) 0.3965(3) 0.0798(13) Uani 1 1 d . . . . .
H3 H 0.198458 0.607867 0.381311 0.096 Uiso 1 1 calc R U . . .
C4 C 0.3548(5) 0.6421(3) 0.4450(3) 0.0808(12) Uani 1 1 d . . . . .
C5 C 0.4762(5) 0.7055(3) 0.4640(3) 0.0823(13) Uani 1 1 d . . . . .
H5 H 0.528494 0.700530 0.497004 0.099 Uiso 1 1 calc R U . . .
C6 C 0.5257(4) 0.7765(3) 0.4371(2) 0.0723(11) Uani 1 1 d . . . . .
C7 C 0.2565(14) 0.7363(11) 0.3236(6) 0.069(4) Uani 0.440(9) 1 d D U P C 1
H7 H 0.328221 0.788981 0.318222 0.083 Uiso 0.440(9) 1 calc R U P C 1
C8 C 0.1768(11) 0.7901(8) 0.3363(5) 0.083(3) Uani 0.440(9) 1 d D U P C 1
H8A H 0.230969 0.856048 0.365619 0.099 Uiso 0.440(9) 1 calc R U P C 1
H8B H 0.118292 0.766474 0.366822 0.099 Uiso 0.440(9) 1 calc R U P C 1
C9 C 0.1008(11) 0.7968(8) 0.2816(6) 0.090(3) Uani 0.440(9) 1 d D U P C 1
H9A H 0.154186 0.839191 0.259260 0.108 Uiso 0.440(9) 1 calc R U P C 1
H9B H 0.038530 0.822464 0.302622 0.108 Uiso 0.440(9) 1 calc R U P C 1
C10 C 0.0364(11) 0.6965(11) 0.2269(8) 0.093(4) Uani 0.440(9) 1 d D U P C 1
H10A H -0.001271 0.648777 0.248350 0.111 Uiso 0.440(9) 1 calc R U P C 1
H10B H -0.025484 0.692085 0.191140 0.111 Uiso 0.440(9) 1 calc R U P C 1
C11 C 0.1566(11) 0.6933(9) 0.1989(6) 0.089(3) Uani 0.440(9) 1 d D U P C 1
H11A H 0.136445 0.641716 0.152022 0.106 Uiso 0.440(9) 1 calc R U P C 1
H11B H 0.203894 0.753733 0.193042 0.106 Uiso 0.440(9) 1 calc R U P C 1
C12 C 0.2360(11) 0.6770(8) 0.2482(5) 0.076(3) Uani 0.440(9) 1 d D U P C 1
H12A H 0.197407 0.609875 0.243437 0.091 Uiso 0.440(9) 1 calc R U P C 1
H12B H 0.318157 0.686606 0.232005 0.091 Uiso 0.440(9) 1 calc R U P C 1
C13 C 0.2881(15) 0.5577(9) 0.4598(8) 0.083(4) Uani 0.44 1 d D U P D 1
H13 H 0.362610 0.569948 0.491709 0.100 Uiso 0.44 1 calc R U P D 1
C14 C 0.2804(15) 0.4599(9) 0.4197(9) 0.088(5) Uani 0.44 1 d D U P D 1
H14A H 0.363749 0.464047 0.407107 0.105 Uiso 0.44 1 calc R U P D 1
H14B H 0.223834 0.434893 0.375040 0.105 Uiso 0.44 1 calc R U P D 1
C15 C 0.2372(15) 0.3881(10) 0.4545(10) 0.087(4) Uani 0.44 1 d D U P D 1
H15A H 0.307009 0.397823 0.487932 0.104 Uiso 0.44 1 calc R U P D 1
H15B H 0.212027 0.323632 0.418186 0.104 Uiso 0.44 1 calc R U P D 1
C16 C 0.1270(14) 0.3957(11) 0.4946(9) 0.092(5) Uani 0.44 1 d D U P D 1
H16A H 0.055034 0.382598 0.461289 0.111 Uiso 0.44 1 calc R U P D 1
H16B H 0.102126 0.348631 0.517624 0.111 Uiso 0.44 1 calc R U P D 1
C17 C 0.167(2) 0.4952(11) 0.5499(8) 0.099(5) Uani 0.44 1 d D U P D 1
H17A H 0.094321 0.501637 0.573226 0.118 Uiso 0.44 1 calc R U P D 1
H17B H 0.230926 0.503861 0.586248 0.118 Uiso 0.44 1 calc R U P D 1
C18 C 0.2174(16) 0.5727(10) 0.5209(7) 0.092(5) Uani 0.44 1 d D U P D 1
H18A H 0.146608 0.586182 0.506904 0.111 Uiso 0.44 1 calc R U P D 1
H18B H 0.272273 0.630430 0.559925 0.111 Uiso 0.44 1 calc R U P D 1
C19 C 0.6677(16) 0.8352(13) 0.4601(7) 0.073(4) Uani 0.532(13) 1 d D U P E 1
H19 H 0.690255 0.882266 0.436470 0.087 Uiso 0.532(13) 1 calc R U P E 1
C20 C 0.6955(9) 0.8924(9) 0.5390(5) 0.097(4) Uani 0.532(13) 1 d D U P E 1
H20A H 0.643908 0.930997 0.551161 0.116 Uiso 0.532(13) 1 calc R U P E 1
H20B H 0.672480 0.848529 0.564722 0.116 Uiso 0.532(13) 1 calc R U P E 1
C21 C 0.8316(10) 0.9574(11) 0.5629(8) 0.100(5) Uani 0.532(13) 1 d D U P E 1
H21A H 0.852562 1.006573 0.541894 0.120 Uiso 0.532(13) 1 calc R U P E 1
H21B H 0.846444 0.989426 0.614798 0.120 Uiso 0.532(13) 1 calc R U P E 1
C22 C 0.9139(11) 0.9015(11) 0.5407(7) 0.106(4) Uani 0.532(13) 1 d D U P E 1
H22A H 0.899116 0.857298 0.565931 0.127 Uiso 0.532(13) 1 calc R U P E 1
H22B H 1.001980 0.945609 0.554397 0.127 Uiso 0.532(13) 1 calc R U P E 1
C23 C 0.8899(9) 0.8452(8) 0.4611(7) 0.100(3) Uani 0.532(13) 1 d D U P E 1
H23A H 0.912741 0.889347 0.435585 0.120 Uiso 0.532(13) 1 calc R U P E 1
H23B H 0.941869 0.806916 0.449225 0.120 Uiso 0.532(13) 1 calc R U P E 1
C24 C 0.7528(9) 0.7803(8) 0.4385(8) 0.097(4) Uani 0.532(13) 1 d D U P E 1
H24A H 0.732958 0.731829 0.460111 0.117 Uiso 0.532(13) 1 calc R U P E 1
H24B H 0.737177 0.747119 0.386608 0.117 Uiso 0.532(13) 1 calc R U P E 1
C25 C 0.6383(10) 1.0905(8) 0.4365(7) 0.116(4) Uani 0.629(13) 1 d D U P A 1
H25A H 0.649910 1.099184 0.486898 0.139 Uiso 0.629(13) 1 calc R U P A 1
H25B H 0.550805 1.078945 0.422459 0.139 Uiso 0.629(13) 1 calc R U P A 1
C26 C 0.7241(10) 1.1750(7) 0.4244(9) 0.137(5) Uani 0.629(13) 1 d D U P A 1
H26A H 0.737656 1.233911 0.465184 0.164 Uiso 0.629(13) 1 calc R U P A 1
H26B H 0.692293 1.179925 0.381403 0.164 Uiso 0.629(13) 1 calc R U P A 1
C27 C 0.8405(9) 1.1555(7) 0.4156(6) 0.094(3) Uani 0.629(13) 1 d D U P A 1
H27A H 0.884486 1.166624 0.461321 0.113 Uiso 0.629(13) 1 calc R U P A 1
H27B H 0.897466 1.193866 0.391853 0.113 Uiso 0.629(13) 1 calc R U P A 1
C28 C 0.7862(12) 1.0517(8) 0.3695(8) 0.096(4) Uani 0.629(13) 1 d D U P A 1
H28A H 0.772582 1.043283 0.319281 0.116 Uiso 0.629(13) 1 calc R U P A 1
H28B H 0.842479 1.020201 0.374772 0.116 Uiso 0.629(13) 1 calc R U P A 1
C29 C 0.6755(8) 0.8412(4) 0.2014(4) 0.081(2) Uani 0.754(10) 1 d D U P A 1
H29A H 0.730364 0.907593 0.210365 0.097 Uiso 0.754(10) 1 calc R U P A 1
H29B H 0.600375 0.824081 0.168864 0.097 Uiso 0.754(10) 1 calc R U P A 1
C30 C 0.7418(11) 0.7762(6) 0.1707(5) 0.097(3) Uani 0.754(10) 1 d D U P A 1
H30A H 0.832797 0.810210 0.184035 0.117 Uiso 0.754(10) 1 calc R U P A 1
H30B H 0.722152 0.748152 0.118601 0.117 Uiso 0.754(10) 1 calc R U P A 1
C31 C 0.6938(11) 0.7016(6) 0.2019(6) 0.096(3) Uani 0.754(10) 1 d D U P A 1
H31A H 0.755038 0.672766 0.203791 0.115 Uiso 0.754(10) 1 calc R U P A 1
H31B H 0.614891 0.651145 0.173976 0.115 Uiso 0.754(10) 1 calc R U P A 1
C32 C 0.6742(9) 0.7536(6) 0.2747(5) 0.104(3) Uani 0.754(10) 1 d D U P A 1
H32A H 0.606164 0.711112 0.290788 0.124 Uiso 0.754(10) 1 calc R U P A 1
H32B H 0.750847 0.779896 0.308674 0.124 Uiso 0.754(10) 1 calc R U P A 1
C33 C 0.1638(4) 0.2118(3) 0.1118(2) 0.0716(11) Uani 1 1 d . . . . .
C34 C 0.2476(4) 0.2232(3) 0.0630(2) 0.0734(11) Uani 1 1 d . . . . .
C35 C 0.2689(5) 0.2941(3) 0.0356(3) 0.0821(13) Uani 1 1 d . . . . .
H35 H 0.325310 0.298497 0.002299 0.099 Uiso 1 1 calc R U . . .
C36 C 0.2118(5) 0.3580(3) 0.0546(3) 0.0801(12) Uani 1 1 d . . . . .
C37 C 0.1293(5) 0.3480(3) 0.1030(3) 0.0851(13) Uani 1 1 d . . . . .
H37 H 0.089192 0.391487 0.118141 0.102 Uiso 1 1 calc R U . . .
C38 C 0.1030(4) 0.2762(3) 0.1303(3) 0.0799(12) Uani 1 1 d . . . . .
C39 C 0.3025(12) 0.1502(14) 0.0334(9) 0.073(4) Uani 0.506(14) 1 d D U P F 1
H39 H 0.304269 0.121991 0.069684 0.088 Uiso 0.506(14) 1 calc R U P F 1
C40 C 0.2265(11) 0.0688(7) -0.0339(5) 0.082(3) Uani 0.506(14) 1 d D U P F 1
H40A H 0.218211 0.094914 -0.070094 0.099 Uiso 0.506(14) 1 calc R U P F 1
H40B H 0.142133 0.037719 -0.023998 0.099 Uiso 0.506(14) 1 calc R U P F 1
C41 C 0.2833(13) -0.0059(8) -0.0638(7) 0.103(4) Uani 0.506(14) 1 d D U P F 1
H41A H 0.281174 -0.039164 -0.031023 0.124 Uiso 0.506(14) 1 calc R U P F 1
H41B H 0.234483 -0.053246 -0.109621 0.124 Uiso 0.506(14) 1 calc R U P F 1
C42 C 0.4177(15) 0.0425(11) -0.0737(8) 0.099(5) Uani 0.506(14) 1 d D U P F 1
H42A H 0.455633 -0.005193 -0.090673 0.119 Uiso 0.506(14) 1 calc R U P F 1
H42B H 0.418480 0.070384 -0.109947 0.119 Uiso 0.506(14) 1 calc R U P F 1
C43 C 0.4940(12) 0.1199(9) -0.0053(9) 0.101(4) Uani 0.506(14) 1 d D U P F 1
H43A H 0.580056 0.150259 -0.013399 0.121 Uiso 0.506(14) 1 calc R U P F 1
H43B H 0.497159 0.091840 0.030413 0.121 Uiso 0.506(14) 1 calc R U P F 1
C44 C 0.4367(11) 0.1938(9) 0.0218(8) 0.088(4) Uani 0.506(14) 1 d D U P F 1
H44A H 0.439356 0.224727 -0.012576 0.105 Uiso 0.506(14) 1 calc R U P F 1
H44B H 0.486353 0.242945 0.066850 0.105 Uiso 0.506(14) 1 calc R U P F 1
C45 C 0.2502(10) 0.4354(6) 0.0205(5) 0.083(3) Uani 0.65(2) 1 d D U P G 1
H45 H 0.302452 0.416991 -0.016184 0.100 Uiso 0.65(2) 1 calc R U P G 1
C46 C 0.1400(11) 0.4326(7) -0.0169(7) 0.108(4) Uani 0.65(2) 1 d D U P G 1
H46A H 0.078787 0.439542 0.016020 0.130 Uiso 0.65(2) 1 calc R U P G 1
H46B H 0.101134 0.370338 -0.055824 0.130 Uiso 0.65(2) 1 calc R U P G 1
C47 C 0.1717(13) 0.5104(7) -0.0467(7) 0.118(4) Uani 0.65(2) 1 d D U P G 1
H47A H 0.221103 0.496565 -0.085448 0.141 Uiso 0.65(2) 1 calc R U P G 1
H47B H 0.093611 0.508983 -0.067224 0.141 Uiso 0.65(2) 1 calc R U P G 1
C48 C 0.2433(14) 0.6088(7) 0.0061(6) 0.101(3) Uani 0.65(2) 1 d D U P G 1
H48A H 0.190836 0.627562 0.041815 0.122 Uiso 0.65(2) 1 calc R U P G 1
H48B H 0.267349 0.654588 -0.018020 0.122 Uiso 0.65(2) 1 calc R U P G 1
C49 C 0.3596(12) 0.6096(7) 0.0420(7) 0.108(4) Uani 0.65(2) 1 d D U P G 1
H49A H 0.417691 0.601291 0.007337 0.130 Uiso 0.65(2) 1 calc R U P G 1
H49B H 0.401672 0.671842 0.080552 0.130 Uiso 0.65(2) 1 calc R U P G 1
C50 C 0.3297(13) 0.5320(7) 0.0721(7) 0.105(4) Uani 0.65(2) 1 d D U P G 1
H50A H 0.408491 0.530207 0.088624 0.126 Uiso 0.65(2) 1 calc R U P G 1
H50B H 0.286644 0.548035 0.113535 0.126 Uiso 0.65(2) 1 calc R U P G 1
C51 C 0.0001(11) 0.2606(11) 0.1713(6) 0.079(3) Uani 0.586(8) 1 d D U P H 1
H51 H -0.027857 0.193500 0.168025 0.094 Uiso 0.586(8) 1 calc R U P H 1
C52 C 0.0541(8) 0.3236(8) 0.2488(5) 0.093(3) Uani 0.586(8) 1 d D U P H 1
H52A H 0.125781 0.310779 0.262351 0.112 Uiso 0.586(8) 1 calc R U P H 1
H52B H 0.084309 0.390909 0.254008 0.112 Uiso 0.586(8) 1 calc R U P H 1
C53 C -0.1583(11) 0.3192(11) 0.2769(6) 0.101(4) Uani 0.586(8) 1 d D U P H 1
H53A H -0.136349 0.386296 0.282896 0.121 Uiso 0.586(8) 1 calc R U P H 1
H53B H -0.220852 0.303865 0.308067 0.121 Uiso 0.586(8) 1 calc R U P H 1
C54 C -0.0427(8) 0.3058(9) 0.2984(5) 0.102(3) Uani 0.586(8) 1 d D U P H 1
H54A H -0.066207 0.240463 0.297241 0.123 Uiso 0.586(8) 1 calc R U P H 1
H54B H -0.006081 0.350095 0.347264 0.123 Uiso 0.586(8) 1 calc R U P H 1
C55 C -0.2137(7) 0.2558(7) 0.2003(4) 0.096(3) Uani 0.586(8) 1 d D U P H 1
H55A H -0.286033 0.268039 0.186862 0.116 Uiso 0.586(8) 1 calc R U P H 1
H55B H -0.242680 0.188569 0.195099 0.116 Uiso 0.586(8) 1 calc R U P H 1
C56 C -0.1158(7) 0.2754(7) 0.1511(4) 0.089(3) Uani 0.586(8) 1 d D U P H 1
H56A H -0.152366 0.232575 0.101838 0.107 Uiso 0.586(8) 1 calc R U P H 1
H56B H -0.091888 0.341366 0.153576 0.107 Uiso 0.586(8) 1 calc R U P H 1
C57 C 0.4191(6) 0.2480(5) 0.2277(4) 0.130(2) Uani 1 1 d D U . . .
H57A H 0.393936 0.290568 0.211400 0.156 Uiso 1 1 calc R U . . .
H57B H 0.471299 0.223049 0.194699 0.156 Uiso 1 1 calc R U . . .
C58 C 0.4905(5) 0.3012(4) 0.3023(3) 0.1029(16) Uani 1 1 d D U . . .
H58A H 0.579341 0.336924 0.302343 0.123 Uiso 1 1 calc R U . . .
H58B H 0.453795 0.344637 0.332479 0.123 Uiso 1 1 calc R U . . .
C59 C 0.4719(5) 0.2185(4) 0.3244(3) 0.1124(19) Uani 1 1 d D U . . .
H59A H 0.487896 0.238917 0.376263 0.135 Uiso 1 1 calc R U . . .
H59B H 0.526132 0.184705 0.302671 0.135 Uiso 1 1 calc R U . . .
C60 C 0.3371(6) 0.1581(4) 0.2963(3) 0.115(2) Uani 1 1 d D U . . .
H60A H 0.320875 0.090654 0.286383 0.138 Uiso 1 1 calc R U . . .
H60B H 0.283611 0.178025 0.330885 0.138 Uiso 1 1 calc R U . . .
C61 C 0.2390(10) -0.0489(8) 0.1292(7) 0.096(4) Uani 0.618(12) 1 d D U P B 1
H61A H 0.239769 -0.039293 0.179882 0.115 Uiso 0.618(12) 1 calc R U P B 1
H61B H 0.324688 -0.016943 0.121406 0.115 Uiso 0.618(12) 1 calc R U P B 1
C62 C 0.1912(9) -0.1521(7) 0.0852(7) 0.096(4) Uani 0.618(12) 1 d D U P B 1
H62A H 0.215090 -0.188246 0.109269 0.116 Uiso 0.618(12) 1 calc R U P B 1
H62B H 0.220599 -0.163872 0.038697 0.116 Uiso 0.618(12) 1 calc R U P B 1
C63 C 0.0540(9) -0.1755(6) 0.0785(8) 0.124(5) Uani 0.618(12) 1 d D U P B 1
H63A H 0.008579 -0.235264 0.038262 0.149 Uiso 0.618(12) 1 calc R U P B 1
H63B H 0.020890 -0.180315 0.122224 0.149 Uiso 0.618(12) 1 calc R U P B 1
C64 C 0.0476(10) -0.0924(7) 0.0661(7) 0.104(3) Uani 0.618(12) 1 d D U P B 1
H64A H 0.047633 -0.102024 0.015450 0.125 Uiso 0.618(12) 1 calc R U P B 1
H64B H -0.029090 -0.082827 0.080581 0.125 Uiso 0.618(12) 1 calc R U P B 1
C65 C 0.5769(18) 0.7192(12) 0.2279(11) 0.083(6) Uani 0.246(10) 1 d D U P A 2
H65A H 0.502163 0.709933 0.198549 0.099 Uiso 0.246(10) 1 calc R U P A 2
H65B H 0.551434 0.677669 0.255413 0.099 Uiso 0.246(10) 1 calc R U P A 2
C66 C 0.670(3) 0.6951(15) 0.1816(19) 0.100(11) Uani 0.246(10) 1 d D U P A 2
H66A H 0.703516 0.655337 0.196620 0.120 Uiso 0.246(10) 1 calc R U P A 2
H66B H 0.630916 0.660354 0.131784 0.120 Uiso 0.246(10) 1 calc R U P A 2
C67 C 0.772(2) 0.7883(16) 0.1903(15) 0.075(6) Uani 0.246(10) 1 d D U P A 2
H67A H 0.853113 0.790013 0.206601 0.090 Uiso 0.246(10) 1 calc R U P A 2
H67B H 0.776491 0.798191 0.144983 0.090 Uiso 0.246(10) 1 calc R U P A 2
C68 C 0.739(2) 0.8634(13) 0.2444(14) 0.092(6) Uani 0.246(10) 1 d D U P A 2
H68A H 0.811199 0.906103 0.281574 0.111 Uiso 0.246(10) 1 calc R U P A 2
H68B H 0.716464 0.901641 0.221935 0.111 Uiso 0.246(10) 1 calc R U P A 2
C69 C 0.753(3) 1.0644(14) 0.3534(11) 0.114(9) Uani 0.371(13) 1 d D U P A 2
H69A H 0.705522 1.051099 0.308193 0.137 Uiso 0.371(13) 1 calc R U P A 2
H69B H 0.828219 1.049699 0.343406 0.137 Uiso 0.371(13) 1 calc R U P A 2
C70 C 0.789(3) 1.1669(12) 0.4011(9) 0.103(7) Uani 0.371(13) 1 d D U P A 2
H70A H 0.873622 1.205921 0.396449 0.124 Uiso 0.371(13) 1 calc R U P A 2
H70B H 0.729794 1.192910 0.389852 0.124 Uiso 0.371(13) 1 calc R U P A 2
C71 C 0.7836(16) 1.1645(8) 0.4742(7) 0.099(5) Uani 0.371(13) 1 d D U P A 2
H71A H 0.764006 1.217581 0.506355 0.118 Uiso 0.371(13) 1 calc R U P A 2
H71B H 0.862741 1.166822 0.494146 0.118 Uiso 0.371(13) 1 calc R U P A 2
C72 C 0.6786(16) 1.0696(10) 0.4611(9) 0.088(4) Uani 0.371(13) 1 d D U P A 2
H72A H 0.692753 1.042460 0.495531 0.106 Uiso 0.371(13) 1 calc R U P A 2
H72B H 0.598137 1.077371 0.465737 0.106 Uiso 0.371(13) 1 calc R U P A 2
C73 C 0.6542(19) 0.8526(15) 0.4672(10) 0.070(4) Uani 0.468(13) 1 d D U P E 2
H73 H 0.683340 0.880255 0.430550 0.084 Uiso 0.468(13) 1 calc R U P E 2
C74 C 0.7452(10) 0.8094(8) 0.4795(9) 0.087(4) Uani 0.468(13) 1 d D U P E 2
H74A H 0.716215 0.777718 0.513399 0.105 Uiso 0.468(13) 1 calc R U P E 2
H74B H 0.746956 0.760907 0.434557 0.105 Uiso 0.468(13) 1 calc R U P E 2
C75 C 0.8759(11) 0.8841(9) 0.5082(9) 0.100(5) Uani 0.468(13) 1 d D U P E 2
H75A H 0.907883 0.912230 0.472736 0.120 Uiso 0.468(13) 1 calc R U P E 2
H75B H 0.931522 0.853954 0.517075 0.120 Uiso 0.468(13) 1 calc R U P E 2
C76 C 0.8762(14) 0.9620(12) 0.5767(9) 0.098(5) Uani 0.468(13) 1 d D U P E 2
H76A H 0.848722 0.934589 0.613066 0.118 Uiso 0.468(13) 1 calc R U P E 2
H76B H 0.961497 1.010315 0.594107 0.118 Uiso 0.468(13) 1 calc R U P E 2
C77 C 0.7893(10) 1.0086(8) 0.5643(7) 0.098(4) Uani 0.468(13) 1 d D U P E 2
H77A H 0.820915 1.040885 0.531022 0.117 Uiso 0.468(13) 1 calc R U P E 2
H77B H 0.787151 1.056805 0.609344 0.117 Uiso 0.468(13) 1 calc R U P E 2
C78 C 0.6581(9) 0.9343(8) 0.5340(6) 0.083(3) Uani 0.468(13) 1 d D U P E 2
H78A H 0.623024 0.908490 0.570169 0.099 Uiso 0.468(13) 1 calc R U P E 2
H78B H 0.605073 0.965232 0.523226 0.099 Uiso 0.468(13) 1 calc R U P E 2
C79 C 0.3148(9) 0.5708(7) 0.4842(5) 0.070(3) Uani 0.56 1 d D U P D 2
H79 H 0.366695 0.598370 0.531431 0.084 Uiso 0.56 1 calc R U P D 2
C80 C 0.3366(12) 0.4846(8) 0.4364(7) 0.093(4) Uani 0.56 1 d D U P D 2
H80A H 0.426020 0.502569 0.432015 0.111 Uiso 0.56 1 calc R U P D 2
H80B H 0.290123 0.462019 0.388843 0.111 Uiso 0.56 1 calc R U P D 2
C81 C 0.2954(13) 0.4044(10) 0.4647(11) 0.116(5) Uani 0.56 1 d D U P D 2
H81A H 0.300528 0.346909 0.429043 0.139 Uiso 0.56 1 calc R U P D 2
H81B H 0.352674 0.422535 0.507692 0.139 Uiso 0.56 1 calc R U P D 2
C82 C 0.1655(14) 0.3822(10) 0.4818(11) 0.130(6) Uani 0.56 1 d D U P D 2
H82A H 0.149848 0.339951 0.508787 0.157 Uiso 0.56 1 calc R U P D 2
H82B H 0.106947 0.347292 0.437246 0.157 Uiso 0.56 1 calc R U P D 2
C83 C 0.1383(18) 0.4690(11) 0.5243(10) 0.131(6) Uani 0.56 1 d D U P D 2
H83A H 0.048308 0.449235 0.527487 0.157 Uiso 0.56 1 calc R U P D 2
H83B H 0.183365 0.496445 0.572789 0.157 Uiso 0.56 1 calc R U P D 2
C84 C 0.1760(11) 0.5447(9) 0.4919(9) 0.114(5) Uani 0.56 1 d D U P D 2
H84A H 0.161822 0.601253 0.522620 0.136 Uiso 0.56 1 calc R U P D 2
H84B H 0.125759 0.520267 0.445185 0.136 Uiso 0.56 1 calc R U P D 2
C85 C 0.2304(9) 0.7266(10) 0.3116(7) 0.098(4) Uani 0.560(9) 1 d D U P C 2
H85 H 0.265890 0.779024 0.293574 0.117 Uiso 0.560(9) 1 calc R U P C 2
C86 C 0.1094(7) 0.7240(7) 0.3471(4) 0.086(3) Uani 0.560(9) 1 d D U P C 2
H86A H 0.065685 0.661566 0.350804 0.103 Uiso 0.560(9) 1 calc R U P C 2
H86B H 0.130519 0.773664 0.394908 0.103 Uiso 0.560(9) 1 calc R U P C 2
C87 C 0.0290(8) 0.7418(7) 0.2990(4) 0.091(3) Uani 0.560(9) 1 d D U P C 2
H87A H -0.051025 0.734507 0.317411 0.109 Uiso 0.560(9) 1 calc R U P C 2
H87B H 0.069630 0.808981 0.304203 0.109 Uiso 0.560(9) 1 calc R U P C 2
C88 C -0.0001(11) 0.6843(11) 0.2223(6) 0.105(4) Uani 0.560(9) 1 d D U P C 2
H88A H 0.000619 0.725425 0.195933 0.126 Uiso 0.560(9) 1 calc R U P C 2
H88B H -0.084585 0.634712 0.212032 0.126 Uiso 0.560(9) 1 calc R U P C 2
C89 C 0.0901(13) 0.6387(11) 0.1974(5) 0.119(4) Uani 0.560(9) 1 d D U P C 2
H89A H 0.151215 0.676938 0.175213 0.143 Uiso 0.560(9) 1 calc R U P C 2
H89B H 0.044829 0.575465 0.160621 0.143 Uiso 0.560(9) 1 calc R U P C 2
C90 C 0.1597(12) 0.6270(8) 0.2540(5) 0.109(3) Uani 0.560(9) 1 d D U P C 2
H90A H 0.219164 0.597825 0.233572 0.130 Uiso 0.560(9) 1 calc R U P C 2
H90B H 0.100875 0.585365 0.274934 0.130 Uiso 0.560(9) 1 calc R U P C 2
C91 C 0.1028(17) -0.0726(10) 0.0386(8) 0.090(4) Uani 0.382(12) 1 d D U P B 2
H91A H 0.138405 -0.045049 0.003405 0.108 Uiso 0.382(12) 1 calc R U P B 2
H91B H 0.013792 -0.082340 0.036597 0.108 Uiso 0.382(12) 1 calc R U P B 2
C92 C 0.1196(16) -0.1653(8) 0.0253(6) 0.096(5) Uani 0.382(12) 1 d D U P B 2
H92A H 0.046649 -0.219953 -0.005441 0.116 Uiso 0.382(12) 1 calc R U P B 2
H92B H 0.194948 -0.165624 0.003053 0.116 Uiso 0.382(12) 1 calc R U P B 2
C93 C 0.132(3) -0.1679(11) 0.0975(8) 0.104(7) Uani 0.382(12) 1 d D U P B 2
H93A H 0.050077 -0.199128 0.109654 0.124 Uiso 0.382(12) 1 calc R U P B 2
H93B H 0.185512 -0.202783 0.100231 0.124 Uiso 0.382(12) 1 calc R U P B 2
C94 C 0.191(3) -0.0666(12) 0.1462(10) 0.110(7) Uani 0.382(12) 1 d D U P B 2
H94A H 0.153142 -0.056204 0.190111 0.132 Uiso 0.382(12) 1 calc R U P B 2
H94B H 0.281282 -0.048286 0.158477 0.132 Uiso 0.382(12) 1 calc R U P B 2
C95 C 0.3310(13) 0.1633(14) 0.0399(8) 0.078(4) Uani 0.494(14) 1 d D U P F 2
H95 H 0.305822 0.115322 0.062758 0.094 Uiso 0.494(14) 1 calc R U P F 2
C96 C 0.3018(14) 0.1084(10) -0.0394(6) 0.096(4) Uani 0.494(14) 1 d D U P F 2
H96A H 0.324383 0.153532 -0.064093 0.115 Uiso 0.494(14) 1 calc R U P F 2
H96B H 0.211527 0.070541 -0.052432 0.115 Uiso 0.494(14) 1 calc R U P F 2
C97 C 0.3727(14) 0.0426(12) -0.0632(8) 0.100(5) Uani 0.494(14) 1 d D U P F 2
H97A H 0.345707 -0.005949 -0.041577 0.120 Uiso 0.494(14) 1 calc R U P F 2
H97B H 0.354683 0.009833 -0.115080 0.120 Uiso 0.494(14) 1 calc R U P F 2
C98 C 0.5105(14) 0.1000(11) -0.0411(7) 0.100(4) Uani 0.494(14) 1 d D U P F 2
H98A H 0.537594 0.145166 -0.065697 0.120 Uiso 0.494(14) 1 calc R U P F 2
H98B H 0.555932 0.057054 -0.055697 0.120 Uiso 0.494(14) 1 calc R U P F 2
C99 C 0.5436(11) 0.1549(9) 0.0386(7) 0.095(3) Uani 0.494(14) 1 d D U P F 2
H99A H 0.524144 0.109954 0.063358 0.114 Uiso 0.494(14) 1 calc R U P F 2
H99B H 0.633684 0.193923 0.050429 0.114 Uiso 0.494(14) 1 calc R U P F 2
C100 C 0.4703(11) 0.2187(8) 0.0628(8) 0.094(4) Uani 0.494(14) 1 d D U P F 2
H10C H 0.487159 0.249634 0.114840 0.112 Uiso 0.494(14) 1 calc R U P F 2
H10D H 0.498467 0.268986 0.042873 0.112 Uiso 0.494(14) 1 calc R U P F 2
C101 C 0.2266(16) 0.4374(13) 0.0380(16) 0.106(5) Uani 0.35(2) 1 d D U P G 2
H101 H 0.241730 0.409501 -0.011465 0.127 Uiso 0.35(2) 1 calc R U P G 2
C102 C 0.3560(14) 0.5094(15) 0.0641(15) 0.095(5) Uani 0.35(2) 1 d D U P G 2
H10I H 0.414126 0.476257 0.052140 0.114 Uiso 0.35(2) 1 calc R U P G 2
H10J H 0.365512 0.537931 0.116202 0.114 Uiso 0.35(2) 1 calc R U P G 2
C103 C 0.3944(12) 0.5885(14) 0.0358(15) 0.099(5) Uani 0.35(2) 1 d D U P G 2
H10K H 0.465034 0.642803 0.068827 0.119 Uiso 0.35(2) 1 calc R U P G 2
H10L H 0.424235 0.566520 -0.009870 0.119 Uiso 0.35(2) 1 calc R U P G 2
C104 C 0.2950(17) 0.6222(11) 0.0253(15) 0.108(5) Uani 0.35(2) 1 d D U P G 2
H10Q H 0.323937 0.664970 -0.001150 0.130 Uiso 0.35(2) 1 calc R U P G 2
H10R H 0.279984 0.659215 0.071858 0.130 Uiso 0.35(2) 1 calc R U P G 2
C105 C 0.1715(13) 0.5406(18) -0.0152(17) 0.112(5) Uani 0.35(2) 1 d D U P G 2
H10M H 0.106575 0.566551 -0.015755 0.134 Uiso 0.35(2) 1 calc R U P G 2
H10N H 0.182277 0.510200 -0.064577 0.134 Uiso 0.35(2) 1 calc R U P G 2
C106 C 0.1297(12) 0.4668(17) 0.0190(18) 0.110(5) Uani 0.35(2) 1 d D U P G 2
H10O H 0.095341 0.492417 0.062241 0.132 Uiso 0.35(2) 1 calc R U P G 2
H10P H 0.061491 0.409943 -0.013719 0.132 Uiso 0.35(2) 1 calc R U P G 2
C107 C 0.0244(12) 0.2789(10) 0.1965(10) 0.070(4) Uani 0.414(8) 1 d D U P H 2
H107 H 0.056670 0.252364 0.226539 0.084 Uiso 0.414(8) 1 calc R U P H 2
C108 C 0.0267(11) 0.3763(7) 0.2441(6) 0.088(3) Uani 0.414(8) 1 d D U P H 2
H10E H 0.113091 0.419738 0.265357 0.106 Uiso 0.414(8) 1 calc R U P H 2
H10F H -0.005946 0.403887 0.215656 0.106 Uiso 0.414(8) 1 calc R U P H 2
C109 C -0.0530(12) 0.3651(9) 0.3021(6) 0.097(4) Uani 0.414(8) 1 d D U P H 2
H10G H -0.051711 0.427874 0.332387 0.116 Uiso 0.414(8) 1 calc R U P H 2
H10H H -0.016721 0.341094 0.331913 0.116 Uiso 0.414(8) 1 calc R U P H 2
C110 C -0.1876(13) 0.2973(10) 0.2726(9) 0.092(5) Uani 0.414(8) 1 d D U P H 2
H11G H -0.233481 0.288176 0.311937 0.111 Uiso 0.414(8) 1 calc R U P H 2
H11H H -0.227769 0.325413 0.248383 0.111 Uiso 0.414(8) 1 calc R U P H 2
C111 C -0.1943(11) 0.2016(7) 0.2209(6) 0.087(3) Uani 0.414(8) 1 d D U P H 2
H11C H -0.169231 0.168058 0.247056 0.104 Uiso 0.414(8) 1 calc R U P H 2
H11D H -0.281024 0.162627 0.197755 0.104 Uiso 0.414(8) 1 calc R U P H 2
C112 C -0.1106(9) 0.2124(8) 0.1650(5) 0.080(3) Uani 0.414(8) 1 d D U P H 2
H11E H -0.143301 0.237366 0.134479 0.096 Uiso 0.414(8) 1 calc R U P H 2
H11F H -0.112388 0.149354 0.135042 0.096 Uiso 0.414(8) 1 calc R U P H 2
C113 C 0.3910(5) 0.4996(4) 0.2496(3) 0.1025(15) Uani 1 1 d D U . . .
H11I H 0.370110 0.513330 0.209005 0.154 Uiso 1 1 calc R U . . .
H11J H 0.386461 0.547931 0.293178 0.154 Uiso 1 1 calc R U . . .
H11K H 0.332177 0.437207 0.246147 0.154 Uiso 1 1 calc R U . . .
C114 C 0.5184(5) 0.5004(3) 0.2504(3) 0.0889(13) Uani 1 1 d D U . . .
C115 C 0.5524(5) 0.4472(4) 0.1899(3) 0.1026(16) Uani 1 1 d D U . . .
H115 H 0.494041 0.410968 0.148108 0.123 Uiso 1 1 calc R U . . .
C116 C 0.6720(6) 0.4474(5) 0.1910(4) 0.1219(19) Uani 1 1 d D U . . .
H116 H 0.694248 0.410192 0.149820 0.146 Uiso 1 1 calc R U . . .
C117 C 0.7561(7) 0.4990(5) 0.2490(4) 0.138(2) Uani 1 1 d D U . . .
H117 H 0.837238 0.498211 0.248422 0.166 Uiso 1 1 calc R U . . .
C118 C 0.7270(6) 0.5525(4) 0.3085(4) 0.127(2) Uani 1 1 d D U . . .
H118 H 0.787940 0.589676 0.349128 0.153 Uiso 1 1 calc R U . . .
C119 C 0.6066(5) 0.5531(4) 0.3101(3) 0.1059(17) Uani 1 1 d D U . . .
H119 H 0.585758 0.589666 0.352163 0.127 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
Br1 Mg1 2.4719(15) . ?
Br2 Mg2 2.4737(16) . ?
Mg1 O5 2.01(3) . ?
Mg1 O6 2.03(3) . ?
Mg1 O1 2.036(15) . ?
Mg1 O2 2.037(8) . ?
Mg1 C1 2.166(4) . ?
Mg2 O4 2.002(15) . ?
Mg2 O3 2.031(3) . ?
Mg2 O7 2.08(2) . ?
Mg2 C33 2.163(4) . ?
O1 C28 1.440(11) . ?
O1 C25 1.442(11) . ?
O2 C32 1.464(9) . ?
O2 C29 1.465(8) . ?
O3 C57 1.424(6) . ?
O3 C60 1.472(6) . ?
O4 C61 1.448(11) . ?
O4 C64 1.451(11) . ?
O5 C68 1.441(15) . ?
O5 C65 1.454(15) . ?
O6 C69 1.436(14) . ?
O6 C72 1.438(14) . ?
O7 C94 1.441(14) . ?
O7 C91 1.443(14) . ?
C1 C2 1.413(6) . ?
C1 C6 1.415(6) . ?
C2 C7 1.363(14) . ?
C2 C3 1.398(6) . ?
C2 C85 1.658(14) . ?
C3 C4 1.382(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(7) . ?
C4 C13 1.452(14) . ?
C4 C79 1.567(10) . ?
C5 C6 1.389(6) . ?
C5 H5 0.9500 . ?
C6 C73 1.52(2) . ?
C6 C19 1.558(18) . ?
C7 C8 1.456(10) . ?
C7 C12 1.472(10) . ?
C7 H7 1.0000 . ?
C8 C9 1.481(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.530(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.526(11) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.514(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.488(11) . ?
C13 C18 1.494(11) . ?
C13 H13 1.0000 . ?
C14 C15 1.509(11) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.544(11) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.522(11) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.507(11) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.521(11) . ?
C19 C24 1.530(10) . ?
C19 H19 1.0000 . ?
C20 C21 1.521(11) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.514(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.531(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.529(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.486(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.497(11) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.510(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.496(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.497(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.501(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.409(6) . ?
C33 C38 1.414(6) . ?
C34 C35 1.395(6) . ?
C34 C39 1.50(2) . ?
C34 C95 1.575(19) . ?
C35 C36 1.375(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.389(7) . ?
C36 C101 1.398(15) . ?
C36 C45 1.573(11) . ?
C37 C38 1.401(6) . ?
C37 H37 0.9500 . ?
C38 C51 1.462(14) . ?
C38 C107 1.632(18) . ?
C39 C44 1.526(10) . ?
C39 C40 1.527(10) . ?
C39 H39 1.0000 . ?
C40 C41 1.534(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.531(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.520(11) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.522(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.470(9) . ?
C45 C50 1.501(10) . ?
C45 H45 1.0000 . ?
C46 C47 1.518(9) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.509(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.533(10) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.520(9) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C56 1.532(10) . ?
C51 C52 1.538(9) . ?
C51 H51 1.0000 . ?
C52 C54 1.535(9) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.524(10) . ?
C53 C55 1.529(10) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.542(9) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.526(7) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.505(6) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.506(7) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.492(10) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.498(11) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.486(11) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.509(13) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.506(14) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.506(13) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.512(13) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.507(13) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.522(12) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.528(10) . ?
C73 C78 1.529(11) . ?
C73 H73 1.0000 . ?
C74 C75 1.524(11) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.530(11) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.530(11) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.530(10) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.517(10) . ?
C79 C84 1.542(10) . ?
C79 H79 1.0000 . ?
C80 C81 1.529(10) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.498(11) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.525(11) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.523(10) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C90 1.555(11) . ?
C85 C86 1.581(10) . ?
C85 H85 1.0000 . ?
C86 C87 1.519(9) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.485(10) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.487(10) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.511(10) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.522(12) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.497(12) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.496(12) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.523(11) . ?
C95 C100 1.525(11) . ?
C95 H95 1.0000 . ?
C96 C97 1.530(11) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 C98 1.513(11) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 C99 1.530(11) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 C100 1.528(10) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 H10C 0.9900 . ?
C100 H10D 0.9900 . ?
C101 C106 1.471(11) . ?
C101 C102 1.495(10) . ?
C101 H101 1.0000 . ?
C102 C103 1.515(10) . ?
C102 H10I 0.9900 . ?
C102 H10J 0.9900 . ?
C103 C104 1.490(11) . ?
C103 H10K 0.9900 . ?
C103 H10L 0.9900 . ?
C104 C105 1.546(11) . ?
C104 H10Q 0.9900 . ?
C104 H10R 0.9900 . ?
C105 C106 1.526(11) . ?
C105 H10M 0.9900 . ?
C105 H10N 0.9900 . ?
C106 H10O 0.9900 . ?
C106 H10P 0.9900 . ?
C107 C112 1.535(11) . ?
C107 C108 1.539(11) . ?
C107 H107 1.0000 . ?
C108 C109 1.528(11) . ?
C108 H10E 0.9900 . ?
C108 H10F 0.9900 . ?
C109 C110 1.530(11) . ?
C109 H10G 0.9900 . ?
C109 H10H 0.9900 . ?
C110 C111 1.526(11) . ?
C110 H11G 0.9900 . ?
C110 H11H 0.9900 . ?
C111 C112 1.519(10) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C113 C114 1.479(7) . ?
C113 H11I 0.9800 . ?
C113 H11J 0.9800 . ?
C113 H11K 0.9800 . ?
C114 C119 1.386(6) . ?
C114 C115 1.394(6) . ?
C115 C116 1.394(7) . ?
C115 H115 0.9500 . ?
C116 C117 1.337(7) . ?
C116 H116 0.9500 . ?
C117 C118 1.355(8) . ?
C117 H117 0.9500 . ?
C118 C119 1.407(7) . ?
C118 H118 0.9500 . ?
C119 H119 0.9500 . ?

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
O5 Mg1 O6 98.4(10) . . ?
O1 Mg1 O2 99.2(5) . . ?
O5 Mg1 C1 99.6(7) . . ?
O6 Mg1 C1 118.4(8) . . ?
O1 Mg1 C1 117.9(5) . . ?
O2 Mg1 C1 107.2(2) . . ?
O5 Mg1 Br1 106.5(10) . . ?
O6 Mg1 Br1 98.3(9) . . ?
O1 Mg1 Br1 96.5(6) . . ?
O2 Mg1 Br1 100.0(3) . . ?
C1 Mg1 Br1 130.76(13) . . ?
O4 Mg2 O3 99.4(4) . . ?
O3 Mg2 O7 95.8(6) . . ?
O4 Mg2 C33 118.0(5) . . ?
O3 Mg2 C33 105.68(15) . . ?
O7 Mg2 C33 118.4(7) . . ?
O4 Mg2 Br2 96.6(5) . . ?
O3 Mg2 Br2 101.13(10) . . ?
O7 Mg2 Br2 98.4(8) . . ?
C33 Mg2 Br2 131.02(13) . . ?
C28 O1 C25 108.1(10) . . ?
C28 O1 Mg1 122.4(8) . . ?
C25 O1 Mg1 121.4(12) . . ?
C32 O2 C29 109.5(6) . . ?
C32 O2 Mg1 120.2(5) . . ?
C29 O2 Mg1 129.4(7) . . ?
C57 O3 C60 107.1(4) . . ?
C57 O3 Mg2 123.7(3) . . ?
C60 O3 Mg2 128.4(3) . . ?
C61 O4 C64 106.1(10) . . ?
C61 O4 Mg2 123.7(8) . . ?
C64 O4 Mg2 123.0(11) . . ?
C68 O5 C65 107.9(16) . . ?
C68 O5 Mg1 123.4(15) . . ?
C65 O5 Mg1 120.8(16) . . ?
C69 O6 C72 109.9(16) . . ?
C69 O6 Mg1 119.1(17) . . ?
C72 O6 Mg1 124.5(15) . . ?
C94 O7 C91 111.0(15) . . ?
C94 O7 Mg2 119.2(15) . . ?
C91 O7 Mg2 122.5(13) . . ?
C2 C1 C6 115.6(4) . . ?
C2 C1 Mg1 123.2(3) . . ?
C6 C1 Mg1 120.7(3) . . ?
C7 C2 C3 123.4(9) . . ?
C7 C2 C1 115.2(9) . . ?
C3 C2 C1 121.4(5) . . ?
C3 C2 C85 117.4(6) . . ?
C1 C2 C85 121.2(6) . . ?
C4 C3 C2 122.2(4) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C5 C4 C3 116.6(4) . . ?
C5 C4 C13 132.4(8) . . ?
C3 C4 C13 110.6(8) . . ?
C5 C4 C79 115.3(5) . . ?
C3 C4 C79 128.0(5) . . ?
C4 C5 C6 123.1(5) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C5 C6 C1 121.1(4) . . ?
C5 C6 C73 120.8(11) . . ?
C1 C6 C73 117.6(10) . . ?
C5 C6 C19 115.1(9) . . ?
C1 C6 C19 123.6(9) . . ?
C2 C7 C8 131.4(9) . . ?
C2 C7 C12 118.1(8) . . ?
C8 C7 C12 109.7(9) . . ?
C2 C7 H7 92.9 . . ?
C8 C7 H7 92.9 . . ?
C12 C7 H7 92.9 . . ?
C7 C8 C9 125.9(9) . . ?
C7 C8 H8A 105.8 . . ?
C9 C8 H8A 105.8 . . ?
C7 C8 H8B 105.8 . . ?
C9 C8 H8B 105.8 . . ?
H8A C8 H8B 106.2 . . ?
C8 C9 C10 106.8(9) . . ?
C8 C9 H9A 110.4 . . ?
C10 C9 H9A 110.4 . . ?
C8 C9 H9B 110.4 . . ?
C10 C9 H9B 110.4 . . ?
H9A C9 H9B 108.6 . . ?
C11 C10 C9 93.4(9) . . ?
C11 C10 H10A 113.0 . . ?
C9 C10 H10A 113.0 . . ?
C11 C10 H10B 113.0 . . ?
C9 C10 H10B 113.0 . . ?
H10A C10 H10B 110.4 . . ?
C12 C11 C10 111.5(10) . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C7 C12 C11 117.2(8) . . ?
C7 C12 H12A 108.0 . . ?
C11 C12 H12A 108.0 . . ?
C7 C12 H12B 108.0 . . ?
C11 C12 H12B 108.0 . . ?
H12A C12 H12B 107.2 . . ?
C4 C13 C14 127.0(10) . . ?
C4 C13 C18 114.9(10) . . ?
C14 C13 C18 118.1(10) . . ?
C4 C13 H13 90.6 . . ?
C14 C13 H13 90.6 . . ?
C18 C13 H13 90.6 . . ?
C13 C14 C15 118.1(10) . . ?
C13 C14 H14A 107.8 . . ?
C15 C14 H14A 107.8 . . ?
C13 C14 H14B 107.8 . . ?
C15 C14 H14B 107.8 . . ?
H14A C14 H14B 107.1 . . ?
C14 C15 C16 112.0(11) . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C17 C16 C15 108.6(11) . . ?
C17 C16 H16A 110.0 . . ?
C15 C16 H16A 110.0 . . ?
C17 C16 H16B 110.0 . . ?
C15 C16 H16B 110.0 . . ?
H16A C16 H16B 108.3 . . ?
C18 C17 C16 114.1(11) . . ?
C18 C17 H17A 108.7 . . ?
C16 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C16 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C13 C18 C17 119.0(11) . . ?
C13 C18 H18A 107.6 . . ?
C17 C18 H18A 107.6 . . ?
C13 C18 H18B 107.6 . . ?
C17 C18 H18B 107.6 . . ?
H18A C18 H18B 107.0 . . ?
C20 C19 C24 110.6(10) . . ?
C20 C19 C6 110.6(12) . . ?
C24 C19 C6 116.3(11) . . ?
C20 C19 H19 106.2 . . ?
C24 C19 H19 106.2 . . ?
C6 C19 H19 106.2 . . ?
C21 C20 C19 112.4(10) . . ?
C21 C20 H20A 109.1 . . ?
C19 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
C19 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
C22 C21 C20 110.6(10) . . ?
C22 C21 H21A 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C21 C22 C23 112.2(10) . . ?
C21 C22 H22A 109.2 . . ?
C23 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
C23 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C24 C23 C22 109.8(9) . . ?
C24 C23 H23A 109.7 . . ?
C22 C23 H23A 109.7 . . ?
C24 C23 H23B 109.7 . . ?
C22 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C23 C24 C19 111.9(9) . . ?
C23 C24 H24A 109.2 . . ?
C19 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
C19 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
O1 C25 C26 105.3(8) . . ?
O1 C25 H25A 110.7 . . ?
C26 C25 H25A 110.7 . . ?
O1 C25 H25B 110.7 . . ?
C26 C25 H25B 110.7 . . ?
H25A C25 H25B 108.8 . . ?
C25 C26 C27 102.3(8) . . ?
C25 C26 H26A 111.3 . . ?
C27 C26 H26A 111.3 . . ?
C25 C26 H26B 111.3 . . ?
C27 C26 H26B 111.3 . . ?
H26A C26 H26B 109.2 . . ?
C26 C27 C28 99.9(8) . . ?
C26 C27 H27A 111.8 . . ?
C28 C27 H27A 111.8 . . ?
C26 C27 H27B 111.8 . . ?
C28 C27 H27B 111.8 . . ?
H27A C27 H27B 109.5 . . ?
O1 C28 C27 105.5(8) . . ?
O1 C28 H28A 110.6 . . ?
C27 C28 H28A 110.7 . . ?
O1 C28 H28B 110.6 . . ?
C27 C28 H28B 110.6 . . ?
H28A C28 H28B 108.8 . . ?
O2 C29 C30 105.9(6) . . ?
O2 C29 H29A 110.5 . . ?
C30 C29 H29A 110.5 . . ?
O2 C29 H29B 110.5 . . ?
C30 C29 H29B 110.5 . . ?
H29A C29 H29B 108.7 . . ?
C29 C30 C31 104.0(6) . . ?
C29 C30 H30A 111.0 . . ?
C31 C30 H30A 111.0 . . ?
C29 C30 H30B 111.0 . . ?
C31 C30 H30B 111.0 . . ?
H30A C30 H30B 109.0 . . ?
C30 C31 C32 104.3(6) . . ?
C30 C31 H31A 110.9 . . ?
C32 C31 H31A 110.9 . . ?
C30 C31 H31B 110.9 . . ?
C32 C31 H31B 110.9 . . ?
H31A C31 H31B 108.9 . . ?
O2 C32 C31 104.3(6) . . ?
O2 C32 H32A 110.9 . . ?
C31 C32 H32A 110.9 . . ?
O2 C32 H32B 110.9 . . ?
C31 C32 H32B 110.9 . . ?
H32A C32 H32B 108.9 . . ?
C34 C33 C38 115.6(4) . . ?
C34 C33 Mg2 121.1(3) . . ?
C38 C33 Mg2 122.8(3) . . ?
C35 C34 C33 121.6(4) . . ?
C35 C34 C39 119.3(10) . . ?
C33 C34 C39 118.7(9) . . ?
C35 C34 C95 115.2(9) . . ?
C33 C34 C95 123.1(9) . . ?
C36 C35 C34 123.0(5) . . ?
C36 C35 H35 118.5 . . ?
C34 C35 H35 118.5 . . ?
C35 C36 C37 116.2(4) . . ?
C35 C36 C101 132.0(12) . . ?
C37 C36 C101 111.7(13) . . ?
C35 C36 C45 116.1(5) . . ?
C37 C36 C45 127.7(5) . . ?
C36 C37 C38 122.6(4) . . ?
C36 C37 H37 118.7 . . ?
C38 C37 H37 118.7 . . ?
C37 C38 C33 121.1(4) . . ?
C37 C38 C51 118.9(7) . . ?
C33 C38 C51 119.5(7) . . ?
C37 C38 C107 120.0(7) . . ?
C33 C38 C107 117.7(7) . . ?
C34 C39 C44 112.0(14) . . ?
C34 C39 C40 114.0(13) . . ?
C44 C39 C40 110.1(10) . . ?
C34 C39 H39 106.7 . . ?
C44 C39 H39 106.7 . . ?
C40 C39 H39 106.7 . . ?
C39 C40 C41 113.7(10) . . ?
C39 C40 H40A 108.8 . . ?
C41 C40 H40A 108.8 . . ?
C39 C40 H40B 108.8 . . ?
C41 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
C42 C41 C40 109.3(8) . . ?
C42 C41 H41A 109.8 . . ?
C40 C41 H41A 109.8 . . ?
C42 C41 H41B 109.8 . . ?
C40 C41 H41B 109.8 . . ?
H41A C41 H41B 108.3 . . ?
C43 C42 C41 111.5(10) . . ?
C43 C42 H42A 109.3 . . ?
C41 C42 H42A 109.3 . . ?
C43 C42 H42B 109.3 . . ?
C41 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
C42 C43 C44 110.1(10) . . ?
C42 C43 H43A 109.6 . . ?
C44 C43 H43A 109.6 . . ?
C42 C43 H43B 109.6 . . ?
C44 C43 H43B 109.6 . . ?
H43A C43 H43B 108.2 . . ?
C43 C44 C39 111.9(10) . . ?
C43 C44 H44A 109.2 . . ?
C39 C44 H44A 109.2 . . ?
C43 C44 H44B 109.2 . . ?
C39 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
C46 C45 C50 113.9(7) . . ?
C46 C45 C36 110.2(8) . . ?
C50 C45 C36 112.8(7) . . ?
C46 C45 H45 106.4 . . ?
C50 C45 H45 106.4 . . ?
C36 C45 H45 106.4 . . ?
C45 C46 C47 112.0(8) . . ?
C45 C46 H46A 109.2 . . ?
C47 C46 H46A 109.2 . . ?
C45 C46 H46B 109.2 . . ?
C47 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
C48 C47 C46 114.7(7) . . ?
C48 C47 H47A 108.6 . . ?
C46 C47 H47A 108.6 . . ?
C48 C47 H47B 108.6 . . ?
C46 C47 H47B 108.6 . . ?
H47A C47 H47B 107.6 . . ?
C47 C48 C49 108.8(8) . . ?
C47 C48 H48A 109.9 . . ?
C49 C48 H48A 109.9 . . ?
C47 C48 H48B 109.9 . . ?
C49 C48 H48B 109.9 . . ?
H48A C48 H48B 108.3 . . ?
C50 C49 C48 112.4(8) . . ?
C50 C49 H49A 109.1 . . ?
C48 C49 H49A 109.1 . . ?
C50 C49 H49B 109.1 . . ?
C48 C49 H49B 109.1 . . ?
H49A C49 H49B 107.9 . . ?
C45 C50 C49 113.8(8) . . ?
C45 C50 H50A 108.8 . . ?
C49 C50 H50A 108.8 . . ?
C45 C50 H50B 108.8 . . ?
C49 C50 H50B 108.8 . . ?
H50A C50 H50B 107.7 . . ?
C38 C51 C56 119.1(10) . . ?
C38 C51 C52 106.9(8) . . ?
C56 C51 C52 109.7(8) . . ?
C38 C51 H51 106.8 . . ?
C56 C51 H51 106.8 . . ?
C52 C51 H51 106.8 . . ?
C54 C52 C51 111.8(8) . . ?
C54 C52 H52A 109.2 . . ?
C51 C52 H52A 109.2 . . ?
C54 C52 H52B 109.2 . . ?
C51 C52 H52B 109.2 . . ?
H52A C52 H52B 107.9 . . ?
C54 C53 C55 111.1(8) . . ?
C54 C53 H53A 109.4 . . ?
C55 C53 H53A 109.4 . . ?
C54 C53 H53B 109.4 . . ?
C55 C53 H53B 109.4 . . ?
H53A C53 H53B 108.0 . . ?
C53 C54 C52 111.1(9) . . ?
C53 C54 H54A 109.4 . . ?
C52 C54 H54A 109.4 . . ?
C53 C54 H54B 109.4 . . ?
C52 C54 H54B 109.4 . . ?
H54A C54 H54B 108.0 . . ?
C53 C55 C56 110.3(8) . . ?
C53 C55 H55A 109.6 . . ?
C56 C55 H55A 109.6 . . ?
C53 C55 H55B 109.6 . . ?
C56 C55 H55B 109.6 . . ?
H55A C55 H55B 108.1 . . ?
C51 C56 C55 111.5(8) . . ?
C51 C56 H56A 109.3 . . ?
C55 C56 H56A 109.3 . . ?
C51 C56 H56B 109.3 . . ?
C55 C56 H56B 109.3 . . ?
H56A C56 H56B 108.0 . . ?
O3 C57 C58 106.5(5) . . ?
O3 C57 H57A 110.4 . . ?
C58 C57 H57A 110.4 . . ?
O3 C57 H57B 110.4 . . ?
C58 C57 H57B 110.4 . . ?
H57A C57 H57B 108.6 . . ?
C59 C58 C57 99.4(4) . . ?
C59 C58 H58A 111.9 . . ?
C57 C58 H58A 111.9 . . ?
C59 C58 H58B 111.9 . . ?
C57 C58 H58B 111.9 . . ?
H58A C58 H58B 109.6 . . ?
C58 C59 C60 101.8(4) . . ?
C58 C59 H59A 111.4 . . ?
C60 C59 H59A 111.4 . . ?
C58 C59 H59B 111.4 . . ?
C60 C59 H59B 111.4 . . ?
H59A C59 H59B 109.3 . . ?
O3 C60 C59 105.7(4) . . ?
O3 C60 H60A 110.6 . . ?
C59 C60 H60A 110.6 . . ?
O3 C60 H60B 110.6 . . ?
C59 C60 H60B 110.6 . . ?
H60A C60 H60B 108.7 . . ?
O4 C61 C62 106.8(9) . . ?
O4 C61 H61A 110.4 . . ?
C62 C61 H61A 110.4 . . ?
O4 C61 H61B 110.4 . . ?
C62 C61 H61B 110.4 . . ?
H61A C61 H61B 108.6 . . ?
C61 C62 C63 100.9(8) . . ?
C61 C62 H62A 111.6 . . ?
C63 C62 H62A 111.6 . . ?
C61 C62 H62B 111.6 . . ?
C63 C62 H62B 111.6 . . ?
H62A C62 H62B 109.4 . . ?
C64 C63 C62 101.1(7) . . ?
C64 C63 H63A 111.6 . . ?
C62 C63 H63A 111.6 . . ?
C64 C63 H63B 111.6 . . ?
C62 C63 H63B 111.6 . . ?
H63A C63 H63B 109.4 . . ?
O4 C64 C63 106.7(8) . . ?
O4 C64 H64A 110.4 . . ?
C63 C64 H64A 110.4 . . ?
O4 C64 H64B 110.4 . . ?
C63 C64 H64B 110.4 . . ?
H64A C64 H64B 108.6 . . ?
O5 C65 C66 107.7(14) . . ?
O5 C65 H65A 110.2 . . ?
C66 C65 H65A 110.2 . . ?
O5 C65 H65B 110.2 . . ?
C66 C65 H65B 110.2 . . ?
H65A C65 H65B 108.5 . . ?
C67 C66 C65 105.9(11) . . ?
C67 C66 H66A 110.5 . . ?
C65 C66 H66A 110.5 . . ?
C67 C66 H66B 110.5 . . ?
C65 C66 H66B 110.5 . . ?
H66A C66 H66B 108.7 . . ?
C68 C67 C66 106.1(11) . . ?
C68 C67 H67A 110.5 . . ?
C66 C67 H67A 110.5 . . ?
C68 C67 H67B 110.5 . . ?
C66 C67 H67B 110.5 . . ?
H67A C67 H67B 108.7 . . ?
O5 C68 C67 108.5(14) . . ?
O5 C68 H68A 110.0 . . ?
C67 C68 H68A 110.0 . . ?
O5 C68 H68B 110.0 . . ?
C67 C68 H68B 110.0 . . ?
H68A C68 H68B 108.4 . . ?
O6 C69 C70 106.2(14) . . ?
O6 C69 H69A 110.5 . . ?
C70 C69 H69A 110.5 . . ?
O6 C69 H69B 110.5 . . ?
C70 C69 H69B 110.5 . . ?
H69A C69 H69B 108.7 . . ?
C71 C70 C69 104.2(11) . . ?
C71 C70 H70A 110.9 . . ?
C69 C70 H70A 110.9 . . ?
C71 C70 H70B 110.9 . . ?
C69 C70 H70B 110.9 . . ?
H70A C70 H70B 108.9 . . ?
C70 C71 C72 102.1(10) . . ?
C70 C71 H71A 111.3 . . ?
C72 C71 H71A 111.3 . . ?
C70 C71 H71B 111.3 . . ?
C72 C71 H71B 111.3 . . ?
H71A C71 H71B 109.2 . . ?
O6 C72 C71 106.4(13) . . ?
O6 C72 H72A 110.5 . . ?
C71 C72 H72A 110.5 . . ?
O6 C72 H72B 110.5 . . ?
C71 C72 H72B 110.5 . . ?
H72A C72 H72B 108.6 . . ?
C6 C73 C74 110.6(14) . . ?
C6 C73 C78 114.3(14) . . ?
C74 C73 C78 110.6(11) . . ?
C6 C73 H73 107.0 . . ?
C74 C73 H73 107.0 . . ?
C78 C73 H73 107.0 . . ?
C75 C74 C73 111.8(11) . . ?
C75 C74 H74A 109.3 . . ?
C73 C74 H74A 109.3 . . ?
C75 C74 H74B 109.3 . . ?
C73 C74 H74B 109.3 . . ?
H74A C74 H74B 107.9 . . ?
C74 C75 C76 110.8(11) . . ?
C74 C75 H75A 109.5 . . ?
C76 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C76 C75 H75B 109.5 . . ?
H75A C75 H75B 108.1 . . ?
C77 C76 C75 110.3(11) . . ?
C77 C76 H76A 109.6 . . ?
C75 C76 H76A 109.6 . . ?
C77 C76 H76B 109.6 . . ?
C75 C76 H76B 109.6 . . ?
H76A C76 H76B 108.1 . . ?
C76 C77 C78 110.4(9) . . ?
C76 C77 H77A 109.6 . . ?
C78 C77 H77A 109.6 . . ?
C76 C77 H77B 109.6 . . ?
C78 C77 H77B 109.6 . . ?
H77A C77 H77B 108.1 . . ?
C73 C78 C77 113.1(11) . . ?
C73 C78 H78A 109.0 . . ?
C77 C78 H78A 109.0 . . ?
C73 C78 H78B 109.0 . . ?
C77 C78 H78B 109.0 . . ?
H78A C78 H78B 107.8 . . ?
C80 C79 C84 110.3(9) . . ?
C80 C79 C4 104.4(8) . . ?
C84 C79 C4 109.8(8) . . ?
C80 C79 H79 110.7 . . ?
C84 C79 H79 110.7 . . ?
C4 C79 H79 110.7 . . ?
C79 C80 C81 111.8(9) . . ?
C79 C80 H80A 109.3 . . ?
C81 C80 H80A 109.3 . . ?
C79 C80 H80B 109.3 . . ?
C81 C80 H80B 109.3 . . ?
H80A C80 H80B 107.9 . . ?
C82 C81 C80 112.2(9) . . ?
C82 C81 H81A 109.2 . . ?
C80 C81 H81A 109.2 . . ?
C82 C81 H81B 109.2 . . ?
C80 C81 H81B 109.2 . . ?
H81A C81 H81B 107.9 . . ?
C81 C82 C83 114.2(11) . . ?
C81 C82 H82A 108.7 . . ?
C83 C82 H82A 108.7 . . ?
C81 C82 H82B 108.7 . . ?
C83 C82 H82B 108.7 . . ?
H82A C82 H82B 107.6 . . ?
C84 C83 C82 112.7(10) . . ?
C84 C83 H83A 109.1 . . ?
C82 C83 H83A 109.1 . . ?
C84 C83 H83B 109.1 . . ?
C82 C83 H83B 109.1 . . ?
H83A C83 H83B 107.8 . . ?
C83 C84 C79 108.1(10) . . ?
C83 C84 H84A 110.1 . . ?
C79 C84 H84A 110.1 . . ?
C83 C84 H84B 110.1 . . ?
C79 C84 H84B 110.1 . . ?
H84A C84 H84B 108.4 . . ?
C90 C85 C86 91.5(8) . . ?
C90 C85 C2 111.2(10) . . ?
C86 C85 C2 106.1(9) . . ?
C90 C85 H85 115.1 . . ?
C86 C85 H85 115.1 . . ?
C2 C85 H85 115.1 . . ?
C87 C86 C85 105.4(8) . . ?
C87 C86 H86A 110.7 . . ?
C85 C86 H86A 110.7 . . ?
C87 C86 H86B 110.7 . . ?
C85 C86 H86B 110.7 . . ?
H86A C86 H86B 108.8 . . ?
C88 C87 C86 120.4(8) . . ?
C88 C87 H87A 107.2 . . ?
C86 C87 H87A 107.2 . . ?
C88 C87 H87B 107.2 . . ?
C86 C87 H87B 107.2 . . ?
H87A C87 H87B 106.9 . . ?
C87 C88 C89 112.2(8) . . ?
C87 C88 H88A 109.2 . . ?
C89 C88 H88A 109.2 . . ?
C87 C88 H88B 109.2 . . ?
C89 C88 H88B 109.2 . . ?
H88A C88 H88B 107.9 . . ?
C88 C89 C90 115.1(9) . . ?
C88 C89 H89A 108.5 . . ?
C90 C89 H89A 108.5 . . ?
C88 C89 H89B 108.5 . . ?
C90 C89 H89B 108.5 . . ?
H89A C89 H89B 107.5 . . ?
C89 C90 C85 108.2(10) . . ?
C89 C90 H90A 110.1 . . ?
C85 C90 H90A 110.1 . . ?
C89 C90 H90B 110.1 . . ?
C85 C90 H90B 110.1 . . ?
H90A C90 H90B 108.4 . . ?
O7 C91 C92 104.4(11) . . ?
O7 C91 H91A 110.9 . . ?
C92 C91 H91A 110.9 . . ?
O7 C91 H91B 110.9 . . ?
C92 C91 H91B 110.9 . . ?
H91A C91 H91B 108.9 . . ?
C93 C92 C91 103.5(10) . . ?
C93 C92 H92A 111.1 . . ?
C91 C92 H92A 111.1 . . ?
C93 C92 H92B 111.1 . . ?
C91 C92 H92B 111.1 . . ?
H92A C92 H92B 109.0 . . ?
C94 C93 C92 105.4(10) . . ?
C94 C93 H93A 110.7 . . ?
C92 C93 H93A 110.7 . . ?
C94 C93 H93B 110.7 . . ?
C92 C93 H93B 110.7 . . ?
H93A C93 H93B 108.8 . . ?
O7 C94 C93 106.0(13) . . ?
O7 C94 H94A 110.5 . . ?
C93 C94 H94A 110.5 . . ?
O7 C94 H94B 110.5 . . ?
C93 C94 H94B 110.5 . . ?
H94A C94 H94B 108.7 . . ?
C96 C95 C100 111.0(11) . . ?
C96 C95 C34 109.8(13) . . ?
C100 C95 C34 115.5(12) . . ?
C96 C95 H95 106.7 . . ?
C100 C95 H95 106.7 . . ?
C34 C95 H95 106.7 . . ?
C95 C96 C97 111.5(10) . . ?
C95 C96 H96A 109.3 . . ?
C97 C96 H96A 109.3 . . ?
C95 C96 H96B 109.3 . . ?
C97 C96 H96B 109.3 . . ?
H96A C96 H96B 108.0 . . ?
C98 C97 C96 109.3(10) . . ?
C98 C97 H97A 109.8 . . ?
C96 C97 H97A 109.8 . . ?
C98 C97 H97B 109.8 . . ?
C96 C97 H97B 109.8 . . ?
H97A C97 H97B 108.3 . . ?
C97 C98 C99 112.3(10) . . ?
C97 C98 H98A 109.2 . . ?
C99 C98 H98A 109.2 . . ?
C97 C98 H98B 109.2 . . ?
C99 C98 H98B 109.2 . . ?
H98A C98 H98B 107.9 . . ?
C100 C99 C98 110.1(9) . . ?
C100 C99 H99A 109.6 . . ?
C98 C99 H99A 109.6 . . ?
C100 C99 H99B 109.6 . . ?
C98 C99 H99B 109.6 . . ?
H99A C99 H99B 108.2 . . ?
C95 C100 C99 111.8(10) . . ?
C95 C100 H10C 109.3 . . ?
C99 C100 H10C 109.3 . . ?
C95 C100 H10D 109.3 . . ?
C99 C100 H10D 109.3 . . ?
H10C C100 H10D 107.9 . . ?
C36 C101 C106 128.2(12) . . ?
C36 C101 C102 110.3(12) . . ?
C106 C101 C102 118.9(10) . . ?
C36 C101 H101 95.3 . . ?
C106 C101 H101 95.3 . . ?
C102 C101 H101 95.3 . . ?
C101 C102 C103 116.0(9) . . ?
C101 C102 H10I 108.3 . . ?
C103 C102 H10I 108.3 . . ?
C101 C102 H10J 108.3 . . ?
C103 C102 H10J 108.3 . . ?
H10I C102 H10J 107.4 . . ?
C104 C103 C102 115.1(10) . . ?
C104 C103 H10K 108.5 . . ?
C102 C103 H10K 108.5 . . ?
C104 C103 H10L 108.5 . . ?
C102 C103 H10L 108.5 . . ?
H10K C103 H10L 107.5 . . ?
C103 C104 C105 113.1(10) . . ?
C103 C104 H10Q 109.0 . . ?
C105 C104 H10Q 109.0 . . ?
C103 C104 H10R 109.0 . . ?
C105 C104 H10R 109.0 . . ?
H10Q C104 H10R 107.8 . . ?
C106 C105 C104 111.2(10) . . ?
C106 C105 H10M 109.4 . . ?
C104 C105 H10M 109.4 . . ?
C106 C105 H10N 109.4 . . ?
C104 C105 H10N 109.4 . . ?
H10M C105 H10N 108.0 . . ?
C101 C106 C105 115.6(11) . . ?
C101 C106 H10O 108.4 . . ?
C105 C106 H10O 108.4 . . ?
C101 C106 H10P 108.4 . . ?
C105 C106 H10P 108.4 . . ?
H10O C106 H10P 107.4 . . ?
C112 C107 C108 108.9(9) . . ?
C112 C107 C38 106.5(10) . . ?
C108 C107 C38 116.7(12) . . ?
C112 C107 H107 108.2 . . ?
C108 C107 H107 108.2 . . ?
C38 C107 H107 108.2 . . ?
C109 C108 C107 109.4(10) . . ?
C109 C108 H10E 109.8 . . ?
C107 C108 H10E 109.8 . . ?
C109 C108 H10F 109.8 . . ?
C107 C108 H10F 109.8 . . ?
H10E C108 H10F 108.2 . . ?
C108 C109 C110 112.4(10) . . ?
C108 C109 H10G 109.1 . . ?
C110 C109 H10G 109.1 . . ?
C108 C109 H10H 109.1 . . ?
C110 C109 H10H 109.1 . . ?
H10G C109 H10H 107.9 . . ?
C111 C110 C109 111.2(10) . . ?
C111 C110 H11G 109.4 . . ?
C109 C110 H11G 109.4 . . ?
C111 C110 H11H 109.4 . . ?
C109 C110 H11H 109.4 . . ?
H11G C110 H11H 108.0 . . ?
C112 C111 C110 111.7(9) . . ?
C112 C111 H11C 109.3 . . ?
C110 C111 H11C 109.3 . . ?
C112 C111 H11D 109.3 . . ?
C110 C111 H11D 109.3 . . ?
H11C C111 H11D 107.9 . . ?
C111 C112 C107 112.8(10) . . ?
C111 C112 H11E 109.0 . . ?
C107 C112 H11E 109.0 . . ?
C111 C112 H11F 109.0 . . ?
C107 C112 H11F 109.0 . . ?
H11E C112 H11F 107.8 . . ?
C114 C113 H11I 109.5 . . ?
C114 C113 H11J 109.5 . . ?
H11I C113 H11J 109.5 . . ?
C114 C113 H11K 109.5 . . ?
H11I C113 H11K 109.5 . . ?
H11J C113 H11K 109.5 . . ?
C119 C114 C115 118.3(5) . . ?
C119 C114 C113 121.8(5) . . ?
C115 C114 C113 119.9(5) . . ?
C116 C115 C114 119.9(6) . . ?
C116 C115 H115 120.1 . . ?
C114 C115 H115 120.1 . . ?
C117 C116 C115 121.0(7) . . ?
C117 C116 H116 119.5 . . ?
C115 C116 H116 119.5 . . ?
C116 C117 C118 120.8(7) . . ?
C116 C117 H117 119.6 . . ?
C118 C117 H117 119.6 . . ?
C117 C118 C119 120.0(7) . . ?
C117 C118 H118 120.0 . . ?
C119 C118 H118 120.0 . . ?
C114 C119 C118 120.0(6) . . ?
C114 C119 H119 120.0 . . ?
C118 C119 H119 120.0 . . ?

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
C6 C1 C2 C7 177.4(6) . . . . ?
Mg1 C1 C2 C7 -11.2(7) . . . . ?
C6 C1 C2 C3 -1.4(6) . . . . ?
Mg1 C1 C2 C3 170.0(3) . . . . ?
C6 C1 C2 C85 -180.0(6) . . . . ?
Mg1 C1 C2 C85 -8.6(7) . . . . ?
C7 C2 C3 C4 -176.7(6) . . . . ?
C1 C2 C3 C4 2.0(7) . . . . ?
C85 C2 C3 C4 -179.4(6) . . . . ?
C2 C3 C4 C5 -1.5(7) . . . . ?
C2 C3 C4 C13 -174.9(7) . . . . ?
C2 C3 C4 C79 175.5(6) . . . . ?
C3 C4 C5 C6 0.5(7) . . . . ?
C13 C4 C5 C6 172.1(8) . . . . ?
C79 C4 C5 C6 -176.8(6) . . . . ?
C4 C5 C6 C1 0.0(7) . . . . ?
C4 C5 C6 C73 171.4(7) . . . . ?
C4 C5 C6 C19 -174.8(6) . . . . ?
C2 C1 C6 C5 0.4(6) . . . . ?
Mg1 C1 C6 C5 -171.2(3) . . . . ?
C2 C1 C6 C73 -171.3(8) . . . . ?
Mg1 C1 C6 C73 17.1(8) . . . . ?
C2 C1 C6 C19 174.8(6) . . . . ?
Mg1 C1 C6 C19 3.2(7) . . . . ?
C3 C2 C7 C8 86.2(19) . . . . ?
C1 C2 C7 C8 -92.5(19) . . . . ?
C3 C2 C7 C12 -82.3(15) . . . . ?
C1 C2 C7 C12 98.9(14) . . . . ?
C2 C7 C8 C9 -178.1(14) . . . . ?
C12 C7 C8 C9 -9(2) . . . . ?
C7 C8 C9 C10 44.7(18) . . . . ?
C8 C9 C10 C11 -70.8(13) . . . . ?
C9 C10 C11 C12 76.6(13) . . . . ?
C2 C7 C12 C11 179.9(12) . . . . ?
C8 C7 C12 C11 9.0(19) . . . . ?
C10 C11 C12 C7 -48.1(16) . . . . ?
C5 C4 C13 C14 -85.9(18) . . . . ?
C3 C4 C13 C14 86.1(17) . . . . ?
C5 C4 C13 C18 96.1(15) . . . . ?
C3 C4 C13 C18 -91.9(14) . . . . ?
C4 C13 C14 C15 163.3(14) . . . . ?
C18 C13 C14 C15 -19(2) . . . . ?
C13 C14 C15 C16 42(2) . . . . ?
C14 C15 C16 C17 -58.4(19) . . . . ?
C15 C16 C17 C18 54(2) . . . . ?
C4 C13 C18 C17 -167.7(14) . . . . ?
C14 C13 C18 C17 14(3) . . . . ?
C16 C17 C18 C13 -33(3) . . . . ?
C5 C6 C19 C20 -66.1(13) . . . . ?
C1 C6 C19 C20 119.2(12) . . . . ?
C5 C6 C19 C24 61.2(15) . . . . ?
C1 C6 C19 C24 -113.5(14) . . . . ?
C24 C19 C20 C21 54.6(19) . . . . ?
C6 C19 C20 C21 -175.1(12) . . . . ?
C19 C20 C21 C22 -55.0(18) . . . . ?
C20 C21 C22 C23 55.7(17) . . . . ?
C21 C22 C23 C24 -56.1(15) . . . . ?
C22 C23 C24 C19 55.5(15) . . . . ?
C20 C19 C24 C23 -55.0(19) . . . . ?
C6 C19 C24 C23 177.7(12) . . . . ?
C28 O1 C25 C26 12.5(18) . . . . ?
Mg1 O1 C25 C26 -136.9(12) . . . . ?
O1 C25 C26 C27 -35.1(16) . . . . ?
C25 C26 C27 C28 42.7(14) . . . . ?
C25 O1 C28 C27 15.0(17) . . . . ?
Mg1 O1 C28 C27 164.0(12) . . . . ?
C26 C27 C28 O1 -35.9(15) . . . . ?
C32 O2 C29 C30 -5.3(10) . . . . ?
Mg1 O2 C29 C30 -174.0(7) . . . . ?
O2 C29 C30 C31 24.7(11) . . . . ?
C29 C30 C31 C32 -34.5(11) . . . . ?
C29 O2 C32 C31 -16.1(11) . . . . ?
Mg1 O2 C32 C31 153.8(7) . . . . ?
C30 C31 C32 O2 31.2(11) . . . . ?
C38 C33 C34 C35 0.3(7) . . . . ?
Mg2 C33 C34 C35 -171.4(4) . . . . ?
C38 C33 C34 C39 -171.9(7) . . . . ?
Mg2 C33 C34 C39 16.3(8) . . . . ?
C38 C33 C34 C95 175.6(7) . . . . ?
Mg2 C33 C34 C95 3.8(8) . . . . ?
C33 C34 C35 C36 1.0(8) . . . . ?
C39 C34 C35 C36 173.1(7) . . . . ?
C95 C34 C35 C36 -174.6(6) . . . . ?
C34 C35 C36 C37 -0.5(7) . . . . ?
C34 C35 C36 C101 174.4(14) . . . . ?
C34 C35 C36 C45 177.9(6) . . . . ?
C35 C36 C37 C38 -1.2(7) . . . . ?
C101 C36 C37 C38 -177.2(10) . . . . ?
C45 C36 C37 C38 -179.4(6) . . . . ?
C36 C37 C38 C33 2.6(8) . . . . ?
C36 C37 C38 C51 -169.6(6) . . . . ?
C36 C37 C38 C107 169.5(7) . . . . ?
C34 C33 C38 C37 -2.0(7) . . . . ?
Mg2 C33 C38 C37 169.6(4) . . . . ?
C34 C33 C38 C51 170.1(6) . . . . ?
Mg2 C33 C38 C51 -18.3(8) . . . . ?
C34 C33 C38 C107 -169.3(6) . . . . ?
Mg2 C33 C38 C107 2.4(8) . . . . ?
C35 C34 C39 C44 43.2(16) . . . . ?
C33 C34 C39 C44 -144.3(12) . . . . ?
C35 C34 C39 C40 -82.7(14) . . . . ?
C33 C34 C39 C40 89.7(16) . . . . ?
C34 C39 C40 C41 -179.8(12) . . . . ?
C44 C39 C40 C41 53(2) . . . . ?
C39 C40 C41 C42 -54.0(16) . . . . ?
C40 C41 C42 C43 56.1(16) . . . . ?
C41 C42 C43 C44 -58.8(15) . . . . ?
C42 C43 C44 C39 57.8(16) . . . . ?
C34 C39 C44 C43 177.5(12) . . . . ?
C40 C39 C44 C43 -54(2) . . . . ?
C35 C36 C45 C46 123.8(8) . . . . ?
C37 C36 C45 C46 -58.0(10) . . . . ?
C35 C36 C45 C50 -107.7(10) . . . . ?
C37 C36 C45 C50 70.6(13) . . . . ?
C50 C45 C46 C47 48.4(13) . . . . ?
C36 C45 C46 C47 176.4(7) . . . . ?
C45 C46 C47 C48 -53.0(14) . . . . ?
C46 C47 C48 C49 54.2(14) . . . . ?
C47 C48 C49 C50 -52.3(13) . . . . ?
C46 C45 C50 C49 -48.7(14) . . . . ?
C36 C45 C50 C49 -175.4(8) . . . . ?
C48 C49 C50 C45 50.8(14) . . . . ?
C37 C38 C51 C56 34.8(13) . . . . ?
C33 C38 C51 C56 -137.5(9) . . . . ?
C37 C38 C51 C52 -90.1(10) . . . . ?
C33 C38 C51 C52 97.6(11) . . . . ?
C38 C51 C52 C54 -174.0(9) . . . . ?
C56 C51 C52 C54 55.5(15) . . . . ?
C55 C53 C54 C52 55.9(15) . . . . ?
C51 C52 C54 C53 -55.7(14) . . . . ?
C54 C53 C55 C56 -56.5(14) . . . . ?
C38 C51 C56 C55 -179.9(9) . . . . ?
C52 C51 C56 C55 -56.4(14) . . . . ?
C53 C55 C56 C51 57.4(12) . . . . ?
C60 O3 C57 C58 -18.4(7) . . . . ?
Mg2 O3 C57 C58 152.2(4) . . . . ?
O3 C57 C58 C59 38.5(7) . . . . ?
C57 C58 C59 C60 -42.6(7) . . . . ?
C57 O3 C60 C59 -9.4(7) . . . . ?
Mg2 O3 C60 C59 -179.4(4) . . . . ?
C58 C59 C60 O3 33.4(7) . . . . ?
C64 O4 C61 C62 13.4(16) . . . . ?
Mg2 O4 C61 C62 164.3(11) . . . . ?
O4 C61 C62 C63 -35.1(15) . . . . ?
C61 C62 C63 C64 42.1(14) . . . . ?
C61 O4 C64 C63 14.2(16) . . . . ?
Mg2 O4 C64 C63 -136.9(11) . . . . ?
C62 C63 C64 O4 -35.7(15) . . . . ?
C68 O5 C65 C66 20(4) . . . . ?
Mg1 O5 C65 C66 170(2) . . . . ?
O5 C65 C66 C67 -14(4) . . . . ?
C65 C66 C67 C68 3(4) . . . . ?
C65 O5 C68 C67 -18(4) . . . . ?
Mg1 O5 C68 C67 -167(2) . . . . ?
C66 C67 C68 O5 9(4) . . . . ?
C72 O6 C69 C70 -7(3) . . . . ?
Mg1 O6 C69 C70 146(2) . . . . ?
O6 C69 C70 C71 26(3) . . . . ?
C69 C70 C71 C72 -33(2) . . . . ?
C69 O6 C72 C71 -14(3) . . . . ?
Mg1 O6 C72 C71 -165.1(19) . . . . ?
C70 C71 C72 O6 29(2) . . . . ?
C5 C6 C73 C74 43.3(17) . . . . ?
C1 C6 C73 C74 -145.0(13) . . . . ?
C5 C6 C73 C78 -82.4(15) . . . . ?
C1 C6 C73 C78 89.4(18) . . . . ?
C6 C73 C74 C75 178.7(13) . . . . ?
C78 C73 C74 C75 -54(2) . . . . ?
C73 C74 C75 C76 57.2(18) . . . . ?
C74 C75 C76 C77 -58.4(18) . . . . ?
C75 C76 C77 C78 56.6(18) . . . . ?
C6 C73 C78 C77 178.4(13) . . . . ?
C74 C73 C78 C77 53(2) . . . . ?
C76 C77 C78 C73 -54.7(18) . . . . ?
C5 C4 C79 C80 -92.9(8) . . . . ?
C3 C4 C79 C80 90.1(9) . . . . ?
C5 C4 C79 C84 148.9(8) . . . . ?
C3 C4 C79 C84 -28.1(12) . . . . ?
C84 C79 C80 C81 -59.0(14) . . . . ?
C4 C79 C80 C81 -176.9(10) . . . . ?
C79 C80 C81 C82 51.3(18) . . . . ?
C80 C81 C82 C83 -47(2) . . . . ?
C81 C82 C83 C84 51(2) . . . . ?
C82 C83 C84 C79 -56.1(19) . . . . ?
C80 C79 C84 C83 60.5(15) . . . . ?
C4 C79 C84 C83 175.1(10) . . . . ?
C3 C2 C85 C90 -47.6(11) . . . . ?
C1 C2 C85 C90 131.0(9) . . . . ?
C3 C2 C85 C86 50.6(9) . . . . ?
C1 C2 C85 C86 -130.8(7) . . . . ?
C90 C85 C86 C87 -75.2(10) . . . . ?
C2 C85 C86 C87 172.1(7) . . . . ?
C85 C86 C87 C88 51.9(13) . . . . ?
C86 C87 C88 C89 -20.8(19) . . . . ?
C87 C88 C89 C90 22(2) . . . . ?
C88 C89 C90 C85 -58.2(16) . . . . ?
C86 C85 C90 C89 81.5(11) . . . . ?
C2 C85 C90 C89 -170.5(9) . . . . ?
C94 O7 C91 C92 -18(3) . . . . ?
Mg2 O7 C91 C92 -167.2(16) . . . . ?
O7 C91 C92 C93 29(2) . . . . ?
C91 C92 C93 C94 -30(2) . . . . ?
C91 O7 C94 C93 -1(3) . . . . ?
Mg2 O7 C94 C93 149.4(18) . . . . ?
C92 C93 C94 O7 20(3) . . . . ?
C35 C34 C95 C96 -64.3(14) . . . . ?
C33 C34 C95 C96 120.3(13) . . . . ?
C35 C34 C95 C100 62.1(16) . . . . ?
C33 C34 C95 C100 -113.4(15) . . . . ?
C100 C95 C96 C97 56(2) . . . . ?
C34 C95 C96 C97 -175.1(12) . . . . ?
C95 C96 C97 C98 -57.1(19) . . . . ?
C96 C97 C98 C99 57.6(18) . . . . ?
C97 C98 C99 C100 -56.5(16) . . . . ?
C96 C95 C100 C99 -55(2) . . . . ?
C34 C95 C100 C99 179.7(13) . . . . ?
C98 C99 C100 C95 54.2(16) . . . . ?
C35 C36 C101 C106 137(2) . . . . ?
C37 C36 C101 C106 -48(3) . . . . ?
C35 C36 C101 C102 -61(3) . . . . ?
C37 C36 C101 C102 114(2) . . . . ?
C36 C101 C102 C103 166(2) . . . . ?
C106 C101 C102 C103 -30(3) . . . . ?
C101 C102 C103 C104 37(3) . . . . ?
C102 C103 C104 C105 -48(3) . . . . ?
C103 C104 C105 C106 53(2) . . . . ?
C36 C101 C106 C105 -164(2) . . . . ?
C102 C101 C106 C105 36(3) . . . . ?
C104 C105 C106 C101 -46(3) . . . . ?
C37 C38 C107 C112 98.4(10) . . . . ?
C33 C38 C107 C112 -94.2(11) . . . . ?
C37 C38 C107 C108 -23.4(15) . . . . ?
C33 C38 C107 C108 144.0(10) . . . . ?
C112 C107 C108 C109 58.6(17) . . . . ?
C38 C107 C108 C109 179.1(10) . . . . ?
C107 C108 C109 C110 -58.4(15) . . . . ?
C108 C109 C110 C111 54.3(18) . . . . ?
C109 C110 C111 C112 -51.0(17) . . . . ?
C110 C111 C112 C107 54.1(15) . . . . ?
C108 C107 C112 C111 -57.7(17) . . . . ?
C38 C107 C112 C111 175.7(9) . . . . ?
C119 C114 C115 C116 0.7(7) . . . . ?
C113 C114 C115 C116 -179.5(5) . . . . ?
C114 C115 C116 C117 -1.0(9) . . . . ?
C115 C116 C117 C118 0.2(10) . . . . ?
C116 C117 C118 C119 0.9(10) . . . . ?
C115 C114 C119 C118 0.4(7) . . . . ?
C113 C114 C119 C118 -179.4(5) . . . . ?
C117 C118 C119 C114 -1.2(8) . . . . ?

_refine_diff_density_max         0.896
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.061


