# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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. 
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data_mo_lst256_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2403101'
loop_
_audit_author_name
_audit_author_address
'Lennart Stoess'
;University Heidelberg
Germany
;
_audit_update_record             
;
2024-11-15 deposited with the CCDC.	2025-07-23 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V137 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C56 H54 N2 O6 Si'
_chemical_formula_moiety         'C56 H54 N2 O6 Si '
_chemical_formula_weight         879.10
_chemical_melting_point          ?
_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                   8.9542(5)
_cell_length_b                   14.7938(8)
_cell_length_c                   20.8352(11)
_cell_angle_alpha                106.669(2)
_cell_angle_beta                 93.269(2)
_cell_angle_gamma                90.445(2)
_cell_volume                     2638.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9242
_cell_measurement_theta_min      2.279
_cell_measurement_theta_max      30.5505
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method 
'Vapor diffusion of n-pentane into DCM solution at room temperature.'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6724
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 700'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            225081
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_theta_min         1.989
_diffrn_reflns_theta_max         30.648
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16236
_reflns_number_gt                13790
_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.
 
 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.
;
_computing_data_collection       
'Bruker BIS V6.2.15/2021-03-15 and APEX4 2021.10-0'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;Highly dissordered solvent molecules were accounted for with the PLATON SQUEEZE 
method. A total of 143 electrons were found in a  volume of 480Å^3 in 1 void 
per unit cell.
This is consistent with the presence of 4 [CH2Cl2] molecules per unit cell (168 
electrons).,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0659P)²+3.4912P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         16236
_refine_ls_number_parameters     598
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_ref         0.1677
_refine_ls_wR_factor_gt          0.1615
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'

_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_
_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
Si1 Si 0.09782(5) 0.64179(3) 0.27055(2) 0.01131(9) Uani 1 1 d . . . . .
O1 O 0.01251(14) 0.54701(8) 0.21899(6) 0.0150(2) Uani 1 1 d . . . . .
N1 N 0.19697(16) 0.66832(9) 0.20972(7) 0.0127(2) Uani 1 1 d . . . . .
C1 C 0.2570(2) 0.39445(13) -0.07924(9) 0.0192(3) Uani 1 1 d . . . . .
O2 O 0.3691(2) 0.54638(11) -0.03299(7) 0.0304(3) Uani 1 1 d . . . . .
N2 N 0.18692(16) 0.62430(9) 0.34091(7) 0.0119(2) Uani 1 1 d . . . . .
C2 C 0.1525(2) 0.32776(13) -0.07211(9) 0.0191(3) Uani 1 1 d . . . . .
O3 O -0.03491(18) 0.28962(10) -0.00793(7) 0.0278(3) Uani 1 1 d . . . . .
C3 C 0.1289(2) 0.24303(14) -0.12353(10) 0.0244(4) Uani 1 1 d . . . . .
H3 H 0.057710 0.197410 -0.119381 0.029 Uiso 1 1 calc R U . . .
O4 O -0.00191(14) 0.73064(8) 0.31191(6) 0.0141(2) Uani 1 1 d . . . . .
C4 C 0.2096(2) 0.22586(16) -0.18043(11) 0.0296(4) Uani 1 1 d . . . . .
H4 H 0.194398 0.167968 -0.214926 0.036 Uiso 1 1 calc R U . . .
O5 O -0.14384(15) 0.96609(9) 0.52874(7) 0.0186(2) Uani 1 1 d . . . . .
C5 C 0.3125(2) 0.29242(16) -0.18746(10) 0.0287(4) Uani 1 1 d . . . . .
H5 H 0.366813 0.280077 -0.226786 0.034 Uiso 1 1 calc R U . . .
O6 O 0.26968(17) 0.74597(9) 0.60180(7) 0.0223(3) Uani 1 1 d . . . . .
C6 C 0.3362(2) 0.37716(14) -0.13715(10) 0.0239(4) Uani 1 1 d . . . . .
H6 H 0.405939 0.423026 -0.142163 0.029 Uiso 1 1 calc R U . . .
C7 C 0.2856(2) 0.48523(13) -0.02545(9) 0.0193(3) Uani 1 1 d . . . . .
C8 C 0.2091(2) 0.49789(12) 0.03784(8) 0.0160(3) Uani 1 1 d . . . . .
C9 C 0.1023(2) 0.43167(12) 0.04457(9) 0.0161(3) Uani 1 1 d . . . . .
C10 C 0.0642(2) 0.34520(13) -0.01126(9) 0.0198(3) Uani 1 1 d . . . . .
C11 C 0.24699(19) 0.57936(12) 0.09063(8) 0.0156(3) Uani 1 1 d . . . . .
H11 H 0.320298 0.623306 0.085769 0.019 Uiso 1 1 calc R U . . .
C12 C 0.17582(19) 0.59458(11) 0.14985(8) 0.0133(3) Uani 1 1 d . . . . .
C13 C 0.06935(19) 0.52684(11) 0.15639(8) 0.0139(3) Uani 1 1 d . . . . .
C14 C 0.0312(2) 0.44655(12) 0.10490(9) 0.0169(3) Uani 1 1 d . . . . .
H14 H -0.041352 0.402421 0.110129 0.020 Uiso 1 1 calc R U . . .
C15 C 0.27989(18) 0.75371(11) 0.21744(8) 0.0125(3) Uani 1 1 d . . . . .
C16 C 0.28935(19) 0.79396(11) 0.16495(8) 0.0135(3) Uani 1 1 d . . . . .
H16 H 0.237774 0.765097 0.122796 0.016 Uiso 1 1 calc R U . . .
C17 C 0.37492(19) 0.87702(11) 0.17427(8) 0.0144(3) Uani 1 1 d . . . . .
C18 C 0.44211(19) 0.92058(11) 0.23782(8) 0.0143(3) Uani 1 1 d . . . . .
H18 H 0.499670 0.977114 0.244556 0.017 Uiso 1 1 calc R U . . .
C19 C 0.42745(18) 0.88362(11) 0.29215(8) 0.0126(3) Uani 1 1 d . . . . .
C20 C 0.34807(18) 0.79851(11) 0.28076(8) 0.0129(3) Uani 1 1 d . . . . .
H20 H 0.340236 0.770742 0.316315 0.015 Uiso 1 1 calc R U . . .
C21 C 0.03773(18) 0.75381(11) 0.37994(8) 0.0118(3) Uani 1 1 d . . . . .
C22 C 0.14436(18) 0.69375(10) 0.39770(8) 0.0114(3) Uani 1 1 d . . . . .
C23 C 0.3868(2) 0.91882(13) 0.11542(9) 0.0201(3) Uani 1 1 d . . . . .
C24 C 0.4071(4) 0.84061(17) 0.05046(10) 0.0385(6) Uani 1 1 d . . . . .
H24A H 0.412712 0.868310 0.013184 0.058 Uiso 1 1 calc R U . . .
H24B H 0.321851 0.795861 0.041459 0.058 Uiso 1 1 calc R U . . .
H24C H 0.499651 0.807510 0.055086 0.058 Uiso 1 1 calc R U . . .
C25 C 0.50837(19) 0.93261(11) 0.36039(8) 0.0134(3) Uani 1 1 d . . . . .
C26 C 0.4641(2) 0.88986(13) 0.41581(9) 0.0215(4) Uani 1 1 d . . . . .
H26A H 0.355755 0.894186 0.420024 0.032 Uiso 1 1 calc R U . . .
H26B H 0.516182 0.924637 0.458521 0.032 Uiso 1 1 calc R U . . .
H26C H 0.492096 0.823475 0.404254 0.032 Uiso 1 1 calc R U . . .
C27 C -0.02158(18) 0.82703(11) 0.42685(8) 0.0130(3) Uani 1 1 d . . . . .
H27 H -0.091367 0.867514 0.413821 0.016 Uiso 1 1 calc R U . . .
C28 C 0.02311(18) 0.84081(11) 0.49451(8) 0.0120(3) Uani 1 1 d . . . . .
C29 C 0.12836(18) 0.78178(11) 0.51324(8) 0.0116(3) Uani 1 1 d . . . . .
C30 C 0.19051(18) 0.70806(11) 0.46464(8) 0.0122(3) Uani 1 1 d . . . . .
H30 H 0.262801 0.668677 0.477295 0.015 Uiso 1 1 calc R U . . .
C31 C 0.29238(18) 0.55387(11) 0.34595(8) 0.0115(3) Uani 1 1 d . . . . .
C32 C 0.43854(18) 0.58093(11) 0.37176(8) 0.0130(3) Uani 1 1 d . . . . .
H32 H 0.468492 0.645707 0.384789 0.016 Uiso 1 1 calc R U . . .
C33 C 0.54038(18) 0.51310(11) 0.37843(8) 0.0124(3) Uani 1 1 d . . . . .
C34 C 0.49190(19) 0.41802(11) 0.35773(8) 0.0143(3) Uani 1 1 d . . . . .
H34 H 0.560173 0.371159 0.362428 0.017 Uiso 1 1 calc R U . . .
C35 C 0.34721(19) 0.38991(11) 0.33054(9) 0.0147(3) Uani 1 1 d . . . . .
C36 C 0.24654(18) 0.45945(11) 0.32527(8) 0.0134(3) Uani 1 1 d . . . . .
H36 H 0.146872 0.442222 0.307564 0.016 Uiso 1 1 calc R U . . .
C37 C 0.2415(3) 0.9708(2) 0.10821(15) 0.0437(6) Uani 1 1 d . . . . .
H37A H 0.248797 1.000758 0.072182 0.065 Uiso 1 1 calc R U . . .
H37B H 0.226390 1.019138 0.150509 0.065 Uiso 1 1 calc R U . . .
H37C H 0.156781 0.925542 0.097331 0.065 Uiso 1 1 calc R U . . .
C38 C 0.5184(3) 0.98916(16) 0.12658(11) 0.0314(5) Uani 1 1 d . . . . .
H38A H 0.522526 1.013586 0.087674 0.047 Uiso 1 1 calc R U . . .
H38B H 0.611816 0.957453 0.132284 0.047 Uiso 1 1 calc R U . . .
H38C H 0.505242 1.041533 0.166944 0.047 Uiso 1 1 calc R U . . .
C39 C 0.4759(2) 1.03873(11) 0.38262(9) 0.0170(3) Uani 1 1 d . . . . .
H39A H 0.503483 1.067175 0.347752 0.026 Uiso 1 1 calc R U . . .
H39B H 0.534376 1.069250 0.424582 0.026 Uiso 1 1 calc R U . . .
H39C H 0.369005 1.047321 0.389681 0.026 Uiso 1 1 calc R U . . .
C40 C 0.6766(2) 0.92108(13) 0.35270(10) 0.0207(3) Uani 1 1 d . . . . .
H40A H 0.699278 0.853792 0.338998 0.031 Uiso 1 1 calc R U . . .
H40B H 0.731022 0.952139 0.395654 0.031 Uiso 1 1 calc R U . . .
H40C H 0.707334 0.949937 0.318501 0.031 Uiso 1 1 calc R U . . .
C41 C -0.04772(18) 0.91734(11) 0.54517(8) 0.0134(3) Uani 1 1 d . . . . .
C42 C 0.00036(18) 0.93177(11) 0.61701(8) 0.0135(3) Uani 1 1 d . . . . .
C43 C 0.10551(19) 0.87304(11) 0.63622(8) 0.0137(3) Uani 1 1 d . . . . .
C44 C 0.17575(19) 0.79596(11) 0.58502(8) 0.0143(3) Uani 1 1 d . . . . .
C45 C 0.70078(19) 0.53895(12) 0.40798(9) 0.0173(3) Uani 1 1 d . . . . .
C46 C 0.7319(2) 0.64592(14) 0.42871(12) 0.0267(4) Uani 1 1 d . . . . .
H46A H 0.716599 0.669279 0.389369 0.040 Uiso 1 1 calc R U . . .
H46B H 0.835408 0.659473 0.447199 0.040 Uiso 1 1 calc R U . . .
H46C H 0.663417 0.677299 0.462795 0.040 Uiso 1 1 calc R U . . .
C47 C 0.2980(2) 0.28547(12) 0.31103(10) 0.0198(3) Uani 1 1 d . . . . .
C48 C 0.4186(2) 0.22191(13) 0.27329(11) 0.0240(4) Uani 1 1 d . . . . .
H48A H 0.385930 0.155648 0.263037 0.036 Uiso 1 1 calc R U . . .
H48B H 0.512320 0.232285 0.301339 0.036 Uiso 1 1 calc R U . . .
H48C H 0.434442 0.237242 0.231404 0.036 Uiso 1 1 calc R U . . .
C49 C -0.0622(2) 1.00435(12) 0.66589(9) 0.0165(3) Uani 1 1 d . . . . .
H49 H -0.132074 1.044867 0.652959 0.020 Uiso 1 1 calc R U . . .
C50 C -0.0224(2) 1.01729(13) 0.73334(9) 0.0202(3) Uani 1 1 d . . . . .
H50 H -0.066197 1.066112 0.766528 0.024 Uiso 1 1 calc R U . . .
C51 C 0.0818(2) 0.95885(14) 0.75257(9) 0.0216(3) Uani 1 1 d . . . . .
H51 H 0.108895 0.967970 0.798781 0.026 Uiso 1 1 calc R U . . .
C52 C 0.1460(2) 0.88726(13) 0.70410(9) 0.0191(3) Uani 1 1 d . . . . .
H52 H 0.217605 0.847918 0.717261 0.023 Uiso 1 1 calc R U . . .
C53 C 0.8113(2) 0.49133(19) 0.35541(13) 0.0366(5) Uani 1 1 d . . . . .
H53A H 0.796149 0.422676 0.343213 0.055 Uiso 1 1 calc R U . . .
H53B H 0.913986 0.508122 0.374162 0.055 Uiso 1 1 calc R U . . .
H53C H 0.794003 0.512865 0.315349 0.055 Uiso 1 1 calc R U . . .
C54 C 0.7271(2) 0.50438(14) 0.47042(11) 0.0256(4) Uani 1 1 d . . . . .
H54A H 0.711060 0.435772 0.457896 0.038 Uiso 1 1 calc R U . . .
H54B H 0.657003 0.534808 0.504034 0.038 Uiso 1 1 calc R U . . .
H54C H 0.829960 0.520502 0.489190 0.038 Uiso 1 1 calc R U . . .
C55 C 0.2724(3) 0.25909(14) 0.37580(12) 0.0313(5) Uani 1 1 d . . . . .
H55A H 0.240185 0.192628 0.364479 0.047 Uiso 1 1 calc R U . . .
H55B H 0.194931 0.298868 0.400163 0.047 Uiso 1 1 calc R U . . .
H55C H 0.365826 0.268951 0.404069 0.047 Uiso 1 1 calc R U . . .
C56 C 0.1532(3) 0.26630(14) 0.26597(14) 0.0354(5) Uani 1 1 d . . . . .
H56A H 0.166878 0.286970 0.225969 0.053 Uiso 1 1 calc R U . . .
H56B H 0.071669 0.301121 0.290692 0.053 Uiso 1 1 calc R U . . .
H56C H 0.128488 0.198556 0.252425 0.053 Uiso 1 1 calc R U . . .


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
Si1 O4 1.6505(13) . ?
Si1 O1 1.6520(13) . ?
Si1 N2 1.7147(14) . ?
Si1 N1 1.7195(15) . ?
O1 C13 1.380(2) . ?
N1 C12 1.404(2) . ?
N1 C15 1.424(2) . ?
C1 C6 1.396(3) . ?
C1 C2 1.399(3) . ?
C1 C7 1.491(2) . ?
O2 C7 1.219(2) . ?
N2 C22 1.400(2) . ?
N2 C31 1.434(2) . ?
C2 C3 1.401(2) . ?
C2 C10 1.493(3) . ?
O3 C10 1.223(2) . ?
C3 C4 1.386(3) . ?
C3 H3 0.9500 . ?
O4 C21 1.3836(19) . ?
C4 C5 1.387(3) . ?
C4 H4 0.9500 . ?
O5 C41 1.223(2) . ?
C5 C6 1.390(3) . ?
C5 H5 0.9500 . ?
O6 C44 1.225(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.485(2) . ?
C8 C11 1.403(2) . ?
C8 C9 1.405(2) . ?
C9 C14 1.403(2) . ?
C9 C10 1.483(2) . ?
C11 C12 1.383(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.418(2) . ?
C13 C14 1.378(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(2) . ?
C15 C20 1.397(2) . ?
C16 C17 1.402(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.394(2) . ?
C17 C23 1.532(2) . ?
C18 C19 1.403(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.394(2) . ?
C19 C25 1.535(2) . ?
C20 H20 0.9500 . ?
C21 C27 1.368(2) . ?
C21 C22 1.414(2) . ?
C22 C30 1.387(2) . ?
C23 C38 1.528(3) . ?
C23 C24 1.528(3) . ?
C23 C37 1.538(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C40 1.530(2) . ?
C25 C26 1.535(2) . ?
C25 C39 1.539(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.399(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.403(2) . ?
C28 C41 1.483(2) . ?
C29 C30 1.402(2) . ?
C29 C44 1.486(2) . ?
C30 H30 0.9500 . ?
C31 C36 1.390(2) . ?
C31 C32 1.397(2) . ?
C32 C33 1.392(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.405(2) . ?
C33 C45 1.531(2) . ?
C34 C35 1.395(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.397(2) . ?
C35 C47 1.535(2) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.487(2) . ?
C42 C49 1.397(2) . ?
C42 C43 1.404(2) . ?
C43 C52 1.395(2) . ?
C43 C44 1.491(2) . ?
C45 C46 1.535(3) . ?
C45 C54 1.536(3) . ?
C45 C53 1.538(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C56 1.531(3) . ?
C47 C48 1.535(3) . ?
C47 C55 1.537(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.388(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.395(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.391(3) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Si1 O1 119.78(7) . . ?
O4 Si1 N2 95.11(6) . . ?
O1 Si1 N2 114.88(7) . . ?
O4 Si1 N1 112.87(7) . . ?
O1 Si1 N1 94.94(6) . . ?
N2 Si1 N1 121.21(7) . . ?
C13 O1 Si1 110.34(10) . . ?
C12 N1 C15 125.26(14) . . ?
C12 N1 Si1 109.00(11) . . ?
C15 N1 Si1 125.64(11) . . ?
C6 C1 C2 120.40(17) . . ?
C6 C1 C7 118.78(17) . . ?
C2 C1 C7 120.81(16) . . ?
C22 N2 C31 121.72(13) . . ?
C22 N2 Si1 109.24(10) . . ?
C31 N2 Si1 129.02(11) . . ?
C1 C2 C3 119.30(17) . . ?
C1 C2 C10 121.52(15) . . ?
C3 C2 C10 119.17(17) . . ?
C4 C3 C2 119.91(19) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C21 O4 Si1 110.23(10) . . ?
C3 C4 C5 120.59(18) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 120.20(19) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 119.59(19) . . ?
C5 C6 H6 120.2 . . ?
C1 C6 H6 120.2 . . ?
O2 C7 C8 121.36(16) . . ?
O2 C7 C1 121.30(17) . . ?
C8 C7 C1 117.34(16) . . ?
C11 C8 C9 121.23(16) . . ?
C11 C8 C7 117.17(15) . . ?
C9 C8 C7 121.59(15) . . ?
C14 C9 C8 119.94(15) . . ?
C14 C9 C10 119.22(16) . . ?
C8 C9 C10 120.83(16) . . ?
O3 C10 C9 121.80(17) . . ?
O3 C10 C2 120.81(16) . . ?
C9 C10 C2 117.39(16) . . ?
C12 C11 C8 118.85(15) . . ?
C12 C11 H11 120.6 . . ?
C8 C11 H11 120.6 . . ?
C11 C12 N1 129.49(15) . . ?
C11 C12 C13 119.48(14) . . ?
N1 C12 C13 110.96(14) . . ?
C14 C13 O1 123.64(15) . . ?
C14 C13 C12 122.18(15) . . ?
O1 C13 C12 114.15(14) . . ?
C13 C14 C9 118.30(15) . . ?
C13 C14 H14 120.9 . . ?
C9 C14 H14 120.9 . . ?
C16 C15 C20 120.41(14) . . ?
C16 C15 N1 121.93(14) . . ?
C20 C15 N1 117.62(14) . . ?
C15 C16 C17 120.08(15) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 118.51(15) . . ?
C18 C17 C23 122.22(15) . . ?
C16 C17 C23 119.24(15) . . ?
C17 C18 C19 122.12(15) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C20 C19 C18 118.22(14) . . ?
C20 C19 C25 121.70(14) . . ?
C18 C19 C25 119.90(14) . . ?
C19 C20 C15 120.50(15) . . ?
C19 C20 H20 119.7 . . ?
C15 C20 H20 119.7 . . ?
C27 C21 O4 123.81(14) . . ?
C27 C21 C22 122.08(14) . . ?
O4 C21 C22 114.10(13) . . ?
C30 C22 N2 129.18(14) . . ?
C30 C22 C21 119.71(14) . . ?
N2 C22 C21 111.11(14) . . ?
C38 C23 C24 108.12(18) . . ?
C38 C23 C17 112.17(15) . . ?
C24 C23 C17 110.44(16) . . ?
C38 C23 C37 108.44(19) . . ?
C24 C23 C37 109.5(2) . . ?
C17 C23 C37 108.13(16) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C40 C25 C19 107.86(14) . . ?
C40 C25 C26 108.45(15) . . ?
C19 C25 C26 112.56(13) . . ?
C40 C25 C39 108.49(14) . . ?
C19 C25 C39 110.99(13) . . ?
C26 C25 C39 108.39(14) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C27 C28 118.34(14) . . ?
C21 C27 H27 120.8 . . ?
C28 C27 H27 120.8 . . ?
C27 C28 C29 120.47(14) . . ?
C27 C28 C41 117.86(14) . . ?
C29 C28 C41 121.64(14) . . ?
C30 C29 C28 120.70(14) . . ?
C30 C29 C44 118.66(14) . . ?
C28 C29 C44 120.65(14) . . ?
C22 C30 C29 118.68(14) . . ?
C22 C30 H30 120.7 . . ?
C29 C30 H30 120.7 . . ?
C36 C31 C32 121.12(14) . . ?
C36 C31 N2 119.09(14) . . ?
C32 C31 N2 119.79(14) . . ?
C33 C32 C31 120.08(14) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 118.06(15) . . ?
C32 C33 C45 122.30(14) . . ?
C34 C33 C45 119.64(14) . . ?
C35 C34 C33 122.40(15) . . ?
C35 C34 H34 118.8 . . ?
C33 C34 H34 118.8 . . ?
C34 C35 C36 118.40(15) . . ?
C34 C35 C47 120.40(15) . . ?
C36 C35 C47 121.10(15) . . ?
C31 C36 C35 119.91(15) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C23 C37 H37A 109.5 . . ?
C23 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C23 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C23 C38 H38A 109.5 . . ?
C23 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C23 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C25 C39 H39A 109.5 . . ?
C25 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C25 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C25 C40 H40A 109.5 . . ?
C25 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C25 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O5 C41 C28 121.36(15) . . ?
O5 C41 C42 121.00(15) . . ?
C28 C41 C42 117.63(14) . . ?
C49 C42 C43 119.84(15) . . ?
C49 C42 C41 119.06(15) . . ?
C43 C42 C41 121.10(14) . . ?
C52 C43 C42 119.68(15) . . ?
C52 C43 C44 119.37(15) . . ?
C42 C43 C44 120.94(14) . . ?
O6 C44 C29 121.16(15) . . ?
O6 C44 C43 120.86(15) . . ?
C29 C44 C43 117.99(14) . . ?
C33 C45 C46 112.01(15) . . ?
C33 C45 C54 109.41(14) . . ?
C46 C45 C54 108.23(16) . . ?
C33 C45 C53 109.38(16) . . ?
C46 C45 C53 108.41(17) . . ?
C54 C45 C53 109.36(18) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C56 C47 C35 111.78(15) . . ?
C56 C47 C48 107.82(17) . . ?
C35 C47 C48 111.23(15) . . ?
C56 C47 C55 109.15(19) . . ?
C35 C47 C55 108.09(15) . . ?
C48 C47 C55 108.72(16) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C42 120.04(17) . . ?
C50 C49 H49 120.0 . . ?
C42 C49 H49 120.0 . . ?
C49 C50 C51 120.22(16) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C52 C51 C50 120.02(17) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C43 120.20(17) . . ?
C51 C52 H52 119.9 . . ?
C43 C52 H52 119.9 . . ?
C45 C53 H53A 109.5 . . ?
C45 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C45 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C45 C54 H54A 109.5 . . ?
C45 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C45 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C47 C55 H55A 109.5 . . ?
C47 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C47 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C47 C56 H56A 109.5 . . ?
C47 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C47 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Si1 O1 C13 126.83(11) . . . . ?
N2 Si1 O1 C13 -120.93(11) . . . . ?
N1 Si1 O1 C13 6.90(12) . . . . ?
O4 Si1 N1 C12 -132.61(11) . . . . ?
O1 Si1 N1 C12 -7.33(12) . . . . ?
N2 Si1 N1 C12 115.76(12) . . . . ?
O4 Si1 N1 C15 43.91(15) . . . . ?
O1 Si1 N1 C15 169.18(14) . . . . ?
N2 Si1 N1 C15 -67.72(16) . . . . ?
O4 Si1 N2 C22 -3.90(12) . . . . ?
O1 Si1 N2 C22 -130.13(11) . . . . ?
N1 Si1 N2 C22 116.80(11) . . . . ?
O4 Si1 N2 C31 177.62(14) . . . . ?
O1 Si1 N2 C31 51.38(16) . . . . ?
N1 Si1 N2 C31 -61.69(16) . . . . ?
C6 C1 C2 C3 0.5(3) . . . . ?
C7 C1 C2 C3 -179.73(18) . . . . ?
C6 C1 C2 C10 -178.85(18) . . . . ?
C7 C1 C2 C10 0.9(3) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C10 C2 C3 C4 179.8(2) . . . . ?
O1 Si1 O4 C21 126.86(11) . . . . ?
N2 Si1 O4 C21 4.33(11) . . . . ?
N1 Si1 O4 C21 -122.71(11) . . . . ?
C2 C3 C4 C5 -0.9(3) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C4 C5 C6 C1 0.6(3) . . . . ?
C2 C1 C6 C5 -1.0(3) . . . . ?
C7 C1 C6 C5 179.19(19) . . . . ?
C6 C1 C7 O2 4.7(3) . . . . ?
C2 C1 C7 O2 -175.1(2) . . . . ?
C6 C1 C7 C8 -174.95(18) . . . . ?
C2 C1 C7 C8 5.3(3) . . . . ?
O2 C7 C8 C11 -5.5(3) . . . . ?
C1 C7 C8 C11 174.12(16) . . . . ?
O2 C7 C8 C9 174.00(19) . . . . ?
C1 C7 C8 C9 -6.4(3) . . . . ?
C11 C8 C9 C14 0.1(3) . . . . ?
C7 C8 C9 C14 -179.33(17) . . . . ?
C11 C8 C9 C10 -179.30(17) . . . . ?
C7 C8 C9 C10 1.2(3) . . . . ?
C14 C9 C10 O3 5.1(3) . . . . ?
C8 C9 C10 O3 -175.44(19) . . . . ?
C14 C9 C10 C2 -174.45(17) . . . . ?
C8 C9 C10 C2 5.0(3) . . . . ?
C1 C2 C10 O3 174.31(19) . . . . ?
C3 C2 C10 O3 -5.0(3) . . . . ?
C1 C2 C10 C9 -6.1(3) . . . . ?
C3 C2 C10 C9 174.57(18) . . . . ?
C9 C8 C11 C12 -0.8(3) . . . . ?
C7 C8 C11 C12 178.67(16) . . . . ?
C8 C11 C12 N1 178.03(16) . . . . ?
C8 C11 C12 C13 1.5(3) . . . . ?
C15 N1 C12 C11 12.3(3) . . . . ?
Si1 N1 C12 C11 -171.12(16) . . . . ?
C15 N1 C12 C13 -170.85(15) . . . . ?
Si1 N1 C12 C13 5.68(17) . . . . ?
Si1 O1 C13 C14 173.12(14) . . . . ?
Si1 O1 C13 C12 -4.70(18) . . . . ?
C11 C12 C13 C14 -1.5(3) . . . . ?
N1 C12 C13 C14 -178.66(16) . . . . ?
C11 C12 C13 O1 176.36(15) . . . . ?
N1 C12 C13 O1 -0.8(2) . . . . ?
O1 C13 C14 C9 -176.86(16) . . . . ?
C12 C13 C14 C9 0.8(3) . . . . ?
C8 C9 C14 C13 -0.1(3) . . . . ?
C10 C9 C14 C13 179.32(16) . . . . ?
C12 N1 C15 C16 31.0(2) . . . . ?
Si1 N1 C15 C16 -144.99(14) . . . . ?
C12 N1 C15 C20 -151.33(16) . . . . ?
Si1 N1 C15 C20 32.7(2) . . . . ?
C20 C15 C16 C17 3.8(2) . . . . ?
N1 C15 C16 C17 -178.60(15) . . . . ?
C15 C16 C17 C18 -3.7(2) . . . . ?
C15 C16 C17 C23 178.56(16) . . . . ?
C16 C17 C18 C19 0.4(3) . . . . ?
C23 C17 C18 C19 178.12(16) . . . . ?
C17 C18 C19 C20 2.7(2) . . . . ?
C17 C18 C19 C25 177.86(15) . . . . ?
C18 C19 C20 C15 -2.7(2) . . . . ?
C25 C19 C20 C15 -177.70(15) . . . . ?
C16 C15 C20 C19 -0.5(2) . . . . ?
N1 C15 C20 C19 -178.26(15) . . . . ?
Si1 O4 C21 C27 177.42(13) . . . . ?
Si1 O4 C21 C22 -3.68(17) . . . . ?
C31 N2 C22 C30 0.0(3) . . . . ?
Si1 N2 C22 C30 -178.63(14) . . . . ?
C31 N2 C22 C21 -179.03(14) . . . . ?
Si1 N2 C22 C21 2.35(16) . . . . ?
C27 C21 C22 C30 0.6(2) . . . . ?
O4 C21 C22 C30 -178.35(14) . . . . ?
C27 C21 C22 N2 179.70(15) . . . . ?
O4 C21 C22 N2 0.78(19) . . . . ?
C18 C17 C23 C38 19.9(3) . . . . ?
C16 C17 C23 C38 -162.43(18) . . . . ?
C18 C17 C23 C24 140.6(2) . . . . ?
C16 C17 C23 C24 -41.7(2) . . . . ?
C18 C17 C23 C37 -99.6(2) . . . . ?
C16 C17 C23 C37 78.0(2) . . . . ?
C20 C19 C25 C40 107.41(18) . . . . ?
C18 C19 C25 C40 -67.56(19) . . . . ?
C20 C19 C25 C26 -12.2(2) . . . . ?
C18 C19 C25 C26 172.85(16) . . . . ?
C20 C19 C25 C39 -133.87(16) . . . . ?
C18 C19 C25 C39 51.2(2) . . . . ?
O4 C21 C27 C28 177.34(15) . . . . ?
C22 C21 C27 C28 -1.5(2) . . . . ?
C21 C27 C28 C29 1.2(2) . . . . ?
C21 C27 C28 C41 -176.93(14) . . . . ?
C27 C28 C29 C30 0.0(2) . . . . ?
C41 C28 C29 C30 178.04(15) . . . . ?
C27 C28 C29 C44 -179.80(15) . . . . ?
C41 C28 C29 C44 -1.7(2) . . . . ?
N2 C22 C30 C29 -178.32(15) . . . . ?
C21 C22 C30 C29 0.6(2) . . . . ?
C28 C29 C30 C22 -0.9(2) . . . . ?
C44 C29 C30 C22 178.89(15) . . . . ?
C22 N2 C31 C36 117.71(17) . . . . ?
Si1 N2 C31 C36 -64.0(2) . . . . ?
C22 N2 C31 C32 -61.9(2) . . . . ?
Si1 N2 C31 C32 116.40(16) . . . . ?
C36 C31 C32 C33 -1.3(2) . . . . ?
N2 C31 C32 C33 178.32(14) . . . . ?
C31 C32 C33 C34 0.8(2) . . . . ?
C31 C32 C33 C45 -178.49(15) . . . . ?
C32 C33 C34 C35 0.6(2) . . . . ?
C45 C33 C34 C35 179.90(16) . . . . ?
C33 C34 C35 C36 -1.5(3) . . . . ?
C33 C34 C35 C47 -177.79(16) . . . . ?
C32 C31 C36 C35 0.4(2) . . . . ?
N2 C31 C36 C35 -179.24(15) . . . . ?
C34 C35 C36 C31 1.0(2) . . . . ?
C47 C35 C36 C31 177.27(16) . . . . ?
C27 C28 C41 O5 1.1(2) . . . . ?
C29 C28 C41 O5 -176.98(16) . . . . ?
C27 C28 C41 C42 -179.91(14) . . . . ?
C29 C28 C41 C42 2.0(2) . . . . ?
O5 C41 C42 C49 -2.2(2) . . . . ?
C28 C41 C42 C49 178.86(15) . . . . ?
O5 C41 C42 C43 176.97(16) . . . . ?
C28 C41 C42 C43 -2.0(2) . . . . ?
C49 C42 C43 C52 0.4(2) . . . . ?
C41 C42 C43 C52 -178.71(16) . . . . ?
C49 C42 C43 C44 -179.08(15) . . . . ?
C41 C42 C43 C44 1.8(2) . . . . ?
C30 C29 C44 O6 1.6(2) . . . . ?
C28 C29 C44 O6 -178.57(16) . . . . ?
C30 C29 C44 C43 -178.37(14) . . . . ?
C28 C29 C44 C43 1.4(2) . . . . ?
C52 C43 C44 O6 -1.0(3) . . . . ?
C42 C43 C44 O6 178.54(17) . . . . ?
C52 C43 C44 C29 179.06(15) . . . . ?
C42 C43 C44 C29 -1.4(2) . . . . ?
C32 C33 C45 C46 0.3(2) . . . . ?
C34 C33 C45 C46 -179.00(16) . . . . ?
C32 C33 C45 C54 120.31(18) . . . . ?
C34 C33 C45 C54 -59.0(2) . . . . ?
C32 C33 C45 C53 -119.92(19) . . . . ?
C34 C33 C45 C53 60.8(2) . . . . ?
C34 C35 C47 C56 -164.95(19) . . . . ?
C36 C35 C47 C56 18.8(3) . . . . ?
C34 C35 C47 C48 -44.4(2) . . . . ?
C36 C35 C47 C48 139.41(17) . . . . ?
C34 C35 C47 C55 74.9(2) . . . . ?
C36 C35 C47 C55 -101.3(2) . . . . ?
C43 C42 C49 C50 -1.1(3) . . . . ?
C41 C42 C49 C50 178.06(16) . . . . ?
C42 C49 C50 C51 0.9(3) . . . . ?
C49 C50 C51 C52 -0.1(3) . . . . ?
C50 C51 C52 C43 -0.6(3) . . . . ?
C42 C43 C52 C51 0.4(3) . . . . ?
C44 C43 C52 C51 179.93(16) . . . . ?

_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_mo_lst613_4_a
_database_code_depnum_ccdc_archive 'CCDC 2466565'
loop_
_audit_author_name
_audit_author_address
'Lennart Stoess'
;Heidelberg University
Germany
;
_audit_update_record             
;
2025-06-23 deposited with the CCDC.	2025-07-23 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V147 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C84.50 H111 Cl6 N2 O6 P Si'
_chemical_formula_moiety         '2(C74 H87 N2 O6 P Si), 3(C5 H12), 6(C H2 Cl2)'
_chemical_formula_weight         1522.51
_chemical_melting_point          ?
_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                   15.0843(17)
_cell_length_b                   15.9059(17)
_cell_length_c                   20.643(2)
_cell_angle_alpha                108.857(4)
_cell_angle_beta                 95.289(4)
_cell_angle_gamma                114.939(3)
_cell_volume                     4096.6(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9501
_cell_measurement_theta_min      2.163
_cell_measurement_theta_max      23.675
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_recrystallization_method 
'Crystallized from DCM/n-pentane at -40 °C'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_F_000             1622
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.596808
_exptl_absorpt_correction_T_max  0.745269
_exptl_absorpt_process_details   
;TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1: Krause, L., 
Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            14310
_diffrn_reflns_av_unetI/netI     0.1327
_diffrn_reflns_av_R_equivalents  0.0923
_diffrn_reflns_theta_min         2.024
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             14310
_reflns_number_gt                8724
_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       
'Bruker BIS V6.2.15/2021-03-15 and APEX4 2021.10-0'
_computing_cell_refinement       'SAINT V8.41'
_computing_data_reduction        'SAINT V8.41'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_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)+(0.1076P)²+34.4011P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         14310
_refine_ls_number_parameters     1049
_refine_ls_number_restraints     460
_refine_ls_R_factor_all          0.1813
_refine_ls_R_factor_gt           0.1148
_refine_ls_wR_factor_ref         0.3177
_refine_ls_wR_factor_gt          0.2872
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_twin_special_details            
'The data was integrated as a 2-component twin.'
_twin_individual_id              2
_twin_individual_twin_matrix_11  0.93739
_twin_individual_twin_matrix_12  0.34435
_twin_individual_twin_matrix_13  1.0204
_twin_individual_twin_matrix_21  -1.00886
_twin_individual_twin_matrix_22  0.00028
_twin_individual_twin_matrix_23  -0.02294
_twin_individual_twin_matrix_31  -0.03351
_twin_individual_twin_matrix_32  -1.01151
_twin_individual_twin_matrix_33  -0.057

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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
Cl3 Cl 0.1133(2) 0.05352(19) 0.24472(15) 0.0697(8) Uani 1 1 d . . . . .
Cl4 Cl 0.2564(2) -0.02485(18) 0.22600(13) 0.0615(6) Uani 1 1 d . . . . .
P1 P 0.47462(15) 0.74660(14) 0.33406(10) 0.0306(4) Uani 1 1 d . . . . .
Si1 Si 0.29666(15) 0.65102(14) 0.30354(10) 0.0278(5) Uani 1 1 d . . . . .
O1 O 0.2924(3) 0.7616(3) 0.3111(2) 0.0276(10) Uani 1 1 d . . . . .
O2 O 0.2080(4) 1.0484(4) 0.4167(3) 0.0392(13) Uani 1 1 d . . . . .
O3 O 0.0831(4) 0.8098(4) 0.5595(3) 0.0399(13) Uani 1 1 d . . . . .
O4 O 0.3134(4) 0.5463(3) 0.3000(2) 0.0286(11) Uani 1 1 d . . . . .
O5 O 0.0590(4) 0.2458(4) -0.0136(3) 0.0436(14) Uani 1 1 d . . . . .
O6 O 0.2957(5) 0.2044(4) 0.1707(3) 0.0478(15) Uani 1 1 d . . . . .
N1 N 0.2360(4) 0.6487(4) 0.3734(3) 0.0275(13) Uani 1 1 d . . . . .
N2 N 0.2308(4) 0.5839(4) 0.2137(3) 0.0263(13) Uani 1 1 d . . . . .
C1 C 0.1125(5) 0.9644(5) 0.5514(4) 0.0308(16) Uani 1 1 d . . . . .
C2 C 0.0760(6) 0.9933(6) 0.6099(4) 0.0391(18) Uani 1 1 d . . . . .
H2 H 0.055736 0.952185 0.636057 0.047 Uiso 1 1 calc R U . . .
C3 C 0.0692(6) 1.0807(6) 0.6295(4) 0.0378(18) Uani 1 1 d . . . . .
H3 H 0.043987 1.100037 0.669133 0.045 Uiso 1 1 calc R U . . .
C4 C 0.0993(6) 1.1414(6) 0.5915(4) 0.0420(19) Uani 1 1 d . . . . .
H4 H 0.095030 1.202346 0.605881 0.050 Uiso 1 1 calc R U . . .
C5 C 0.1354(6) 1.1145(6) 0.5331(4) 0.0350(17) Uani 1 1 d . . . . .
H5 H 0.154848 1.156119 0.507274 0.042 Uiso 1 1 calc R U . . .
C6 C 0.1432(5) 1.0248(5) 0.5123(4) 0.0323(16) Uani 1 1 d . . . . .
C7 C 0.1815(5) 0.9961(5) 0.4505(4) 0.0300(16) Uani 1 1 d . . . . .
C8 C 0.1906(5) 0.9006(5) 0.4307(4) 0.0265(15) Uani 1 1 d . . . . .
C9 C 0.1595(5) 0.8397(5) 0.4693(3) 0.0288(15) Uani 1 1 d . . . . .
C10 C 0.1152(6) 0.8659(5) 0.5292(4) 0.0320(16) Uani 1 1 d . . . . .
C11 C 0.2336(5) 0.8750(5) 0.3750(3) 0.0270(15) Uani 1 1 d . . . . .
H11 H 0.253195 0.914962 0.348057 0.032 Uiso 1 1 calc R U . . .
C12 C 0.2470(5) 0.7913(5) 0.3602(4) 0.0277(15) Uani 1 1 d . . . . .
C13 C 0.2152(5) 0.7288(5) 0.3979(3) 0.0261(15) Uani 1 1 d . . . . .
C14 C 0.1718(5) 0.7522(5) 0.4517(4) 0.0312(16) Uani 1 1 d . . . . .
H14 H 0.150212 0.710136 0.477123 0.037 Uiso 1 1 calc R U . . .
C15 C 0.2218(5) 0.4870(5) 0.1845(3) 0.0248(15) Uani 1 1 d . . . . .
C16 C 0.2726(5) 0.4691(5) 0.2342(3) 0.0257(15) Uani 1 1 d . . . . .
C17 C 0.1769(5) 0.6142(5) 0.1728(4) 0.0277(15) Uani 1 1 d . . . . .
C18 C 0.2109(6) 0.6400(5) 0.1176(4) 0.0312(16) Uani 1 1 d . . . . .
H18 H 0.267336 0.633579 0.104867 0.037 Uiso 1 1 calc R U . . .
C19 C 0.1617(6) 0.6750(5) 0.0815(4) 0.0309(16) Uani 1 1 d . . . . .
C20 C 0.0790(6) 0.6828(5) 0.1015(4) 0.0345(17) Uani 1 1 d . . . . .
H20 H 0.045681 0.707278 0.077122 0.041 Uiso 1 1 calc R U . . .
C21 C 0.0425(6) 0.6561(6) 0.1560(4) 0.0386(18) Uani 1 1 d . . . . .
C22 C 0.0940(5) 0.6205(5) 0.1910(4) 0.0316(16) Uani 1 1 d . . . . .
H22 H 0.071134 0.600575 0.227592 0.038 Uiso 1 1 calc R U . . .
C23 C 0.5243(6) 0.7917(5) 0.4305(3) 0.0301(16) Uani 1 1 d . . . . .
H23 H 0.600003 0.826663 0.441736 0.036 Uiso 1 1 calc R U . . .
C24 C 0.4913(6) 0.7023(5) 0.4531(4) 0.0351(17) Uani 1 1 d . . . . .
H24A H 0.416289 0.663532 0.439711 0.042 Uiso 1 1 calc R U . . .
H24B H 0.516769 0.656518 0.427649 0.042 Uiso 1 1 calc R U . . .
C25 C 0.5316(7) 0.7385(6) 0.5327(4) 0.045(2) Uani 1 1 d . . . . .
H25A H 0.506973 0.679450 0.545748 0.054 Uiso 1 1 calc R U . . .
H25B H 0.606639 0.771786 0.545372 0.054 Uiso 1 1 calc R U . . .
C26 C 0.4980(7) 0.8122(6) 0.5743(4) 0.044(2) Uani 1 1 d . . . . .
H26A H 0.527248 0.836145 0.625828 0.053 Uiso 1 1 calc R U . . .
H26B H 0.423182 0.777787 0.564557 0.053 Uiso 1 1 calc R U . . .
C27 C 0.5335(6) 0.9034(5) 0.5530(4) 0.0373(18) Uani 1 1 d . . . . .
H27A H 0.509396 0.950049 0.579243 0.045 Uiso 1 1 calc R U . . .
H27B H 0.608534 0.940693 0.566254 0.045 Uiso 1 1 calc R U . . .
C28 C 0.4930(6) 0.8691(5) 0.4733(4) 0.0340(17) Uani 1 1 d . . . . .
H28A H 0.519984 0.928588 0.460763 0.041 Uiso 1 1 calc R U . . .
H28B H 0.418132 0.838103 0.460784 0.041 Uiso 1 1 calc R U . . .
C29 C 0.1836(5) 0.5613(5) 0.3884(3) 0.0255(15) Uani 1 1 d . . . . .
C30 C 0.2068(5) 0.5619(5) 0.4545(4) 0.0299(16) Uani 1 1 d . . . . .
H30 H 0.260072 0.621268 0.491578 0.036 Uiso 1 1 calc R U . . .
C31 C 0.1525(5) 0.4754(5) 0.4679(3) 0.0268(15) Uani 1 1 d . . . . .
C32 C 0.0763(6) 0.3905(5) 0.4119(4) 0.0308(16) Uani 1 1 d . . . . .
H32 H 0.038776 0.331794 0.420381 0.037 Uiso 1 1 calc R U . . .
C33 C 0.0515(5) 0.3862(5) 0.3442(4) 0.0279(15) Uani 1 1 d . . . . .
C34 C 0.1065(5) 0.4742(5) 0.3334(3) 0.0258(15) Uani 1 1 d . . . . .
H34 H 0.091108 0.474669 0.287861 0.031 Uiso 1 1 calc R U . . .
C35 C 0.1708(5) 0.4124(5) 0.1169(4) 0.0295(16) Uani 1 1 d . . . . .
H35 H 0.134511 0.423001 0.082982 0.035 Uiso 1 1 calc R U . . .
C36 C 0.1734(5) 0.3202(5) 0.0992(4) 0.0299(16) Uani 1 1 d . . . . .
C37 C 0.2294(6) 0.3054(5) 0.1484(3) 0.0295(16) Uani 1 1 d . . . . .
C38 C 0.2796(5) 0.3821(5) 0.2173(3) 0.0274(15) Uani 1 1 d . . . . .
H38 H 0.317731 0.373411 0.251513 0.033 Uiso 1 1 calc R U . . .
C39 C 0.1994(6) 0.7103(6) 0.0239(4) 0.0364(18) Uani 1 1 d . . . . .
C40 C 0.2306(7) 0.8222(6) 0.0473(5) 0.050(2) Uani 1 1 d . . . . .
H40A H 0.252969 0.844309 0.009779 0.075 Uiso 1 1 calc R U . . .
H40B H 0.286291 0.861490 0.090843 0.075 Uiso 1 1 calc R U . . .
H40C H 0.172630 0.832726 0.056208 0.075 Uiso 1 1 calc R U . . .
C41 C -0.0475(7) 0.6674(7) 0.1748(4) 0.045(2) Uani 1 1 d . . . . .
C42 C -0.1403(7) 0.6031(7) 0.1113(5) 0.054(2) Uani 1 1 d . . . . .
H42A H -0.122538 0.617075 0.070006 0.082 Uiso 1 1 calc R U . . .
H42B H -0.194385 0.619442 0.122216 0.082 Uiso 1 1 calc R U . . .
H42C H -0.163664 0.531299 0.100609 0.082 Uiso 1 1 calc R U . . .
C43 C 0.5266(6) 0.6636(6) 0.2921(4) 0.0334(17) Uani 1 1 d . . . . .
H43 H 0.489053 0.600466 0.299996 0.040 Uiso 1 1 calc R U . . .
C44 C 0.5030(6) 0.6302(6) 0.2115(4) 0.0410(19) Uani 1 1 d . . . . .
H44A H 0.430095 0.605572 0.191736 0.049 Uiso 1 1 calc R U . . .
H44B H 0.542719 0.688592 0.199836 0.049 Uiso 1 1 calc R U . . .
C45 C 0.5292(7) 0.5470(6) 0.1786(4) 0.047(2) Uani 1 1 d . . . . .
H45A H 0.516321 0.528153 0.126685 0.057 Uiso 1 1 calc R U . . .
H45B H 0.484781 0.486628 0.186593 0.057 Uiso 1 1 calc R U . . .
C46 C 0.6390(7) 0.5791(7) 0.2095(5) 0.049(2) Uani 1 1 d . . . . .
H46A H 0.651756 0.521023 0.189250 0.059 Uiso 1 1 calc R U . . .
H46B H 0.683527 0.633824 0.196192 0.059 Uiso 1 1 calc R U . . .
C47 C 0.6647(6) 0.6159(6) 0.2894(4) 0.044(2) Uani 1 1 d . . . . .
H47A H 0.737884 0.640426 0.308011 0.053 Uiso 1 1 calc R U . . .
H47B H 0.626171 0.558742 0.302479 0.053 Uiso 1 1 calc R U . . .
C48 C 0.6397(6) 0.7019(6) 0.3240(4) 0.0424(19) Uani 1 1 d . . . . .
H48A H 0.653877 0.721839 0.376043 0.051 Uiso 1 1 calc R U . . .
H48B H 0.682122 0.761802 0.314734 0.051 Uiso 1 1 calc R U . . .
C49 C 0.5155(6) 0.8610(5) 0.3150(4) 0.0352(17) Uani 1 1 d . . . . .
H49 H 0.487276 0.901315 0.345080 0.042 Uiso 1 1 calc R U . . .
C50 C 0.6311(6) 0.9311(6) 0.3383(4) 0.044(2) Uani 1 1 d . . . . .
H50A H 0.658383 0.944582 0.388146 0.053 Uiso 1 1 calc R U . . .
H50B H 0.663828 0.897401 0.308189 0.053 Uiso 1 1 calc R U . . .
C51 C 0.6552(6) 1.0299(6) 0.3316(4) 0.0406(19) Uani 1 1 d . . . . .
H51A H 0.729748 1.072416 0.344107 0.049 Uiso 1 1 calc R U . . .
H51B H 0.628749 1.066679 0.365689 0.049 Uiso 1 1 calc R U . . .
C52 C 0.6095(6) 1.0138(6) 0.2569(5) 0.047(2) Uani 1 1 d . . . . .
H52A H 0.622485 1.079773 0.255976 0.057 Uiso 1 1 calc R U . . .
H52B H 0.642636 0.985426 0.223562 0.057 Uiso 1 1 calc R U . . .
C53 C 0.4965(6) 0.9428(6) 0.2328(4) 0.0418(19) Uani 1 1 d . . . . .
H53A H 0.470247 0.930058 0.182935 0.050 Uiso 1 1 calc R U . . .
H53B H 0.462459 0.975186 0.262368 0.050 Uiso 1 1 calc R U . . .
C54 C 0.4708(6) 0.8412(6) 0.2383(4) 0.0362(17) Uani 1 1 d . . . . .
H54A H 0.396254 0.797934 0.224629 0.043 Uiso 1 1 calc R U . . .
H54B H 0.499285 0.805282 0.205531 0.043 Uiso 1 1 calc R U . . .
C55 C 0.1725(6) 0.4750(6) 0.5422(4) 0.0354(17) Uani 1 1 d . . . . .
C56 C 0.0788(6) 0.4639(6) 0.5697(4) 0.044(2) Uani 1 1 d . . . . .
H56A H 0.060851 0.514714 0.565465 0.066 Uiso 1 1 calc R U . . .
H56B H 0.093899 0.473936 0.619686 0.066 Uiso 1 1 calc R U . . .
H56C H 0.021955 0.396061 0.541654 0.066 Uiso 1 1 calc R U . . .
C57 C -0.0345(6) 0.2885(5) 0.2850(4) 0.0370(18) Uani 1 1 d . . . . .
C58 C -0.1349(7) 0.2647(7) 0.3037(4) 0.051(2) Uani 1 1 d . . . . .
H58A H -0.151842 0.318421 0.305568 0.076 Uiso 1 1 calc R U . . .
H58B H -0.129393 0.260534 0.350119 0.076 Uiso 1 1 calc R U . . .
H58C H -0.188311 0.199920 0.267538 0.076 Uiso 1 1 calc R U . . .
C59 C 0.1153(6) 0.2380(5) 0.0280(4) 0.0344(17) Uani 1 1 d . . . . .
C60 C 0.1217(6) 0.1432(5) 0.0099(3) 0.0308(16) Uani 1 1 d . . . . .
C61 C 0.1819(6) 0.1303(5) 0.0578(4) 0.0345(17) Uani 1 1 d . . . . .
C62 C 0.2390(6) 0.2129(5) 0.1297(4) 0.0329(17) Uani 1 1 d . . . . .
C63 C 0.2899(7) 0.6952(7) 0.0086(4) 0.052(2) Uani 1 1 d . . . . .
H63A H 0.272058 0.624059 -0.003716 0.078 Uiso 1 1 calc R U . . .
H63B H 0.347679 0.738166 0.050922 0.078 Uiso 1 1 calc R U . . .
H63C H 0.308098 0.713494 -0.031056 0.078 Uiso 1 1 calc R U . . .
C64 C 0.1120(7) 0.6490(7) -0.0456(4) 0.049(2) Uani 1 1 d . . . . .
H64A H 0.138856 0.660860 -0.085112 0.073 Uiso 1 1 calc R U . . .
H64B H 0.060224 0.670792 -0.040111 0.073 Uiso 1 1 calc R U . . .
H64C H 0.081599 0.576744 -0.055502 0.073 Uiso 1 1 calc R U . . .
C65 C -0.0212(8) 0.7799(7) 0.1969(5) 0.057(2) Uani 1 1 d . . . . .
H65A H -0.003252 0.800662 0.158055 0.085 Uiso 1 1 calc R U . . .
H65B H 0.036349 0.822190 0.239343 0.085 Uiso 1 1 calc R U . . .
H65C H -0.079999 0.787803 0.207177 0.085 Uiso 1 1 calc R U . . .
C66 C -0.0717(8) 0.6404(10) 0.2374(6) 0.076(3) Uani 1 1 d . . . . .
H66A H -0.127721 0.652388 0.249768 0.115 Uiso 1 1 calc R U . . .
H66B H -0.011680 0.682433 0.278237 0.115 Uiso 1 1 calc R U . . .
H66C H -0.091242 0.568833 0.224786 0.115 Uiso 1 1 calc R U . . .
C67 C 0.1907(7) 0.3847(6) 0.5379(4) 0.045(2) Uani 1 1 d . . . . .
H67A H 0.133393 0.321653 0.502884 0.068 Uiso 1 1 calc R U . . .
H67B H 0.197065 0.381203 0.584500 0.068 Uiso 1 1 calc R U . . .
H67C H 0.253228 0.394117 0.523527 0.068 Uiso 1 1 calc R U . . .
C68 C 0.2655(6) 0.5728(6) 0.5951(4) 0.043(2) Uani 1 1 d . . . . .
H68A H 0.324890 0.583271 0.576301 0.065 Uiso 1 1 calc R U . . .
H68B H 0.278249 0.567239 0.640594 0.065 Uiso 1 1 calc R U . . .
H68C H 0.252861 0.630312 0.602250 0.065 Uiso 1 1 calc R U . . .
C69 C -0.0452(7) 0.2963(6) 0.2130(4) 0.046(2) Uani 1 1 d . . . . .
H69A H 0.017706 0.307932 0.198660 0.069 Uiso 1 1 calc R U . . .
H69B H -0.058357 0.352746 0.216793 0.069 Uiso 1 1 calc R U . . .
H69C H -0.101681 0.233142 0.177403 0.069 Uiso 1 1 calc R U . . .
C70 C -0.0116(7) 0.2026(6) 0.2780(4) 0.047(2) Uani 1 1 d . . . . .
H70A H -0.063549 0.140671 0.238575 0.071 Uiso 1 1 calc R U . . .
H70B H -0.011394 0.191899 0.322173 0.071 Uiso 1 1 calc R U . . .
H70C H 0.055088 0.219606 0.268756 0.071 Uiso 1 1 calc R U . . .
C71 C 0.0655(6) 0.0638(6) -0.0565(4) 0.0374(18) Uani 1 1 d . . . . .
H71 H 0.023893 0.071287 -0.089270 0.045 Uiso 1 1 calc R U . . .
C72 C 0.0704(6) -0.0265(6) -0.0750(4) 0.0384(18) Uani 1 1 d . . . . .
H72 H 0.032196 -0.080039 -0.120249 0.046 Uiso 1 1 calc R U . . .
C73 C 0.1303(7) -0.0379(6) -0.0278(4) 0.043(2) Uani 1 1 d . . . . .
H73 H 0.133775 -0.099246 -0.040596 0.051 Uiso 1 1 calc R U . . .
C74 C 0.1858(6) 0.0398(6) 0.0386(4) 0.0391(18) Uani 1 1 d . . . . .
H74 H 0.226605 0.031245 0.071141 0.047 Uiso 1 1 calc R U . . .
C76 C 0.2399(7) 0.0800(6) 0.2708(4) 0.046(2) Uani 1 1 d . . . . .
H76A H 0.284781 0.138173 0.260674 0.055 Uiso 1 1 calc R U . . .
H76B H 0.259807 0.099233 0.322617 0.055 Uiso 1 1 calc R U . . .
C1_1 C 0.5135(10) 0.6564(12) 0.0084(8) 0.099(5) Uani 0.843(9) 1 d D U P A 1
H1A_1 H 0.478782 0.663837 -0.030209 0.148 Uiso 0.843(9) 1 calc R U P A 1
H1B_1 H 0.513701 0.700979 0.054128 0.148 Uiso 0.843(9) 1 calc R U P A 1
H1C_1 H 0.478110 0.585974 0.003392 0.148 Uiso 0.843(9) 1 calc R U P A 1
C2_1 C 0.6183(9) 0.6837(11) 0.0051(7) 0.092(4) Uani 0.843(9) 1 d D U P A 1
H2A_1 H 0.639859 0.730774 -0.019008 0.110 Uiso 0.843(9) 1 calc R U P A 1
H2B_1 H 0.621215 0.622031 -0.023445 0.110 Uiso 0.843(9) 1 calc R U P A 1
C3_1 C 0.6890(10) 0.7318(8) 0.0761(6) 0.065(3) Uani 0.843(9) 1 d D U P A 1
H3A_1 H 0.755570 0.737345 0.070949 0.078 Uiso 0.843(9) 1 calc R U P A 1
H3B_1 H 0.662861 0.688322 0.102417 0.078 Uiso 0.843(9) 1 calc R U P A 1
C4_1 C 0.7030(9) 0.8353(8) 0.1184(6) 0.065(3) Uani 0.843(9) 1 d D U P A 1
H4A_1 H 0.637798 0.829399 0.127461 0.078 Uiso 0.843(9) 1 calc R U P A 1
H4B_1 H 0.723704 0.877353 0.090544 0.078 Uiso 0.843(9) 1 calc R U P A 1
C5_1 C 0.7823(9) 0.8862(9) 0.1880(6) 0.055(3) Uani 0.843(9) 1 d D U P A 1
H5A_1 H 0.846263 0.889902 0.179178 0.083 Uiso 0.843(9) 1 calc R U P A 1
H5B_1 H 0.759700 0.847022 0.217005 0.083 Uiso 0.843(9) 1 calc R U P A 1
H5C_1 H 0.792360 0.954670 0.213280 0.083 Uiso 0.843(9) 1 calc R U P A 1
Cl1_3 Cl 0.550(3) 0.237(3) 0.2515(15) 0.164(11) Uani 0.205(3) 1 d D U P B 1
Cl2_3 Cl 0.506(2) 0.257(2) 0.1189(13) 0.168(9) Uani 0.205(3) 1 d D U P B 1
C1_3 C 0.479(4) 0.173(2) 0.1616(18) 0.101(10) Uani 0.205(3) 1 d D U P B 1
H1A_3 H 0.405801 0.140491 0.158949 0.121 Uiso 0.205(3) 1 calc R U P B 1
H1B_3 H 0.495472 0.118455 0.136925 0.121 Uiso 0.205(3) 1 calc R U P B 1
Cl1_4 Cl 0.5146(5) 0.2025(6) 0.2464(4) 0.0727(18) Uani 0.627(3) 1 d D U P C 2
Cl2_4 Cl 0.6533(4) 0.3352(4) 0.1911(3) 0.0653(13) Uani 0.627(3) 1 d D U P C 2
C1_4 C 0.5283(10) 0.2808(16) 0.2000(13) 0.083(5) Uani 0.627(3) 1 d D U P C 2
H1A_4 H 0.512894 0.335075 0.225917 0.100 Uiso 0.627(3) 1 calc R U P C 2
H1B_4 H 0.479611 0.240371 0.152377 0.100 Uiso 0.627(3) 1 calc R U P C 2
C1_5 C 0.389(4) 1.011(4) -0.064(2) 0.180(19) Uani 0.5 1 d D U P D -1
H1A_5 H 0.366660 0.995627 -0.114588 0.270 Uiso 0.5 1 calc R U P D -1
H1B_5 H 0.427841 1.084310 -0.037342 0.270 Uiso 0.5 1 calc R U P D -1
H1C_5 H 0.330300 0.982704 -0.046362 0.270 Uiso 0.5 1 calc R U P D -1
C2_5 C 0.454(4) 0.966(4) -0.0557(17) 0.168(14) Uani 0.5 1 d D U P D -1
H2A_5 H 0.413162 0.895745 -0.059782 0.202 Uiso 0.5 1 calc R U P D -1
H2B_5 H 0.493117 0.965386 -0.091538 0.202 Uiso 0.5 1 calc R U P D -1
C3_5 C 0.520(3) 1.032(3) 0.0154(17) 0.127(10) Uani 0.5 1 d D U P D -1
H3A_5 H 0.565067 1.099913 0.017645 0.153 Uiso 0.5 1 calc R U P D -1
H3B_5 H 0.479937 1.038152 0.050084 0.153 Uiso 0.5 1 calc R U P D -1
C4_5 C 0.581(3) 0.987(2) 0.0318(16) 0.114(9) Uani 0.5 1 d D U P D -1
H4A_5 H 0.613274 0.970500 -0.006458 0.137 Uiso 0.5 1 calc R U P D -1
H4B_5 H 0.537605 0.923437 0.037399 0.137 Uiso 0.5 1 calc R U P D -1
C5_5 C 0.657(2) 1.062(2) 0.0983(15) 0.091(8) Uani 0.5 1 d D U P D -1
H5A_5 H 0.692083 1.031939 0.116760 0.137 Uiso 0.5 1 calc R U P D -1
H5B_5 H 0.623524 1.086334 0.132943 0.137 Uiso 0.5 1 calc R U P D -1
H5C_5 H 0.705646 1.119214 0.089764 0.137 Uiso 0.5 1 calc R U P D -1
Cl1_6 Cl 0.27266(17) 0.31040(15) 0.37402(11) 0.0489(5) Uani 1 1 d D U . E 1
Cl2_6 Cl 0.48039(17) 0.45314(16) 0.38639(12) 0.0490(5) Uani 1 1 d D U . E 1
C1_6 C 0.3648(5) 0.4394(4) 0.4072(4) 0.0421(19) Uani 1 1 d D U . E 1
H1A_6 H 0.377022 0.470309 0.459341 0.051 Uiso 1 1 calc R U . E 1
H1B_6 H 0.339198 0.475475 0.386292 0.051 Uiso 1 1 calc R U . E 1
Cl1_8 Cl 0.482(2) 0.1518(19) 0.2102(16) 0.098(7) Uani 0.169(3) 1 d D U P F 3
Cl2_8 Cl 0.613(3) 0.304(2) 0.1654(19) 0.155(12) Uani 0.169(3) 1 d D U P F 3
C1_8 C 0.519(6) 0.274(4) 0.212(5) 0.084(8) Uani 0.169(3) 1 d D U P F 3
H1A_8 H 0.546130 0.324379 0.261521 0.100 Uiso 0.169(3) 1 calc R U P F 3
H1B_8 H 0.459550 0.275816 0.189268 0.100 Uiso 0.169(3) 1 calc R U P F 3
C1_9 C 0.532(4) 0.698(4) -0.045(3) 0.079(10) Uani 0.157(9) 1 d D U P A 2
H1A_9 H 0.469933 0.680908 -0.078659 0.118 Uiso 0.157(9) 1 calc R U P A 2
H1B_9 H 0.513471 0.667423 -0.011178 0.118 Uiso 0.157(9) 1 calc R U P A 2
H1C_9 H 0.572422 0.673016 -0.071550 0.118 Uiso 0.157(9) 1 calc R U P A 2
C2_9 C 0.591(5) 0.809(4) -0.007(2) 0.076(9) Uani 0.157(9) 1 d D U P A 2
H2A_9 H 0.637671 0.836537 -0.034480 0.091 Uiso 0.157(9) 1 calc R U P A 2
H2B_9 H 0.544169 0.837962 -0.004225 0.091 Uiso 0.157(9) 1 calc R U P A 2
C3_9 C 0.650(5) 0.840(4) 0.065(2) 0.079(8) Uani 0.157(9) 1 d D U P A 2
H3A_9 H 0.615306 0.863619 0.099193 0.095 Uiso 0.157(9) 1 calc R U P A 2
H3B_9 H 0.717315 0.898207 0.074255 0.095 Uiso 0.157(9) 1 calc R U P A 2
C4_9 C 0.665(6) 0.759(4) 0.078(3) 0.079(7) Uani 0.157(9) 1 d D U P A 2
H4A_9 H 0.697363 0.732616 0.042838 0.095 Uiso 0.157(9) 1 calc R U P A 2
H4B_9 H 0.599168 0.702992 0.073093 0.095 Uiso 0.157(9) 1 calc R U P A 2
C5_9 C 0.732(5) 0.805(5) 0.152(3) 0.075(8) Uani 0.157(9) 1 d D U P A 2
H5A_9 H 0.775807 0.773342 0.152694 0.112 Uiso 0.157(9) 1 calc R U P A 2
H5B_9 H 0.690471 0.793252 0.184771 0.112 Uiso 0.157(9) 1 calc R U P A 2
H5C_9 H 0.775012 0.877896 0.166217 0.112 Uiso 0.157(9) 1 calc R U P A 2


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
Cl3 C76 1.761(9) . ?
Cl4 C76 1.759(8) . ?
P1 C43 1.834(7) . ?
P1 C23 1.841(7) . ?
P1 C49 1.846(7) . ?
P1 Si1 2.354(3) . ?
Si1 O1 1.743(5) . ?
Si1 N2 1.747(6) . ?
Si1 O4 1.767(5) . ?
Si1 N1 1.781(6) . ?
O1 C12 1.345(8) . ?
O2 C7 1.218(8) . ?
O3 C10 1.216(8) . ?
O4 C16 1.363(8) . ?
O5 C59 1.224(9) . ?
O6 C62 1.227(8) . ?
N1 C13 1.388(9) . ?
N1 C29 1.431(8) . ?
N2 C15 1.402(8) . ?
N2 C17 1.441(8) . ?
C1 C2 1.396(10) . ?
C1 C6 1.409(10) . ?
C1 C10 1.503(10) . ?
C2 C3 1.367(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.410(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.465(10) . ?
C7 C8 1.509(9) . ?
C8 C11 1.401(10) . ?
C8 C9 1.406(9) . ?
C9 C14 1.418(10) . ?
C9 C10 1.484(10) . ?
C11 C12 1.372(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.410(9) . ?
C13 C14 1.369(10) . ?
C14 H14 0.9500 . ?
C15 C35 1.382(10) . ?
C15 C16 1.395(9) . ?
C16 C38 1.366(9) . ?
C17 C22 1.372(10) . ?
C17 C18 1.400(10) . ?
C18 C19 1.388(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(10) . ?
C19 C39 1.531(10) . ?
C20 C21 1.406(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.406(10) . ?
C21 C41 1.510(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.537(9) . ?
C23 C28 1.543(10) . ?
C23 H23 1.0000 . ?
C24 C25 1.519(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.517(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.545(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.526(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.373(9) . ?
C29 C34 1.394(9) . ?
C30 C31 1.405(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.386(10) . ?
C31 C55 1.538(9) . ?
C32 C33 1.384(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.398(9) . ?
C33 C57 1.541(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.411(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.401(10) . ?
C36 C59 1.481(10) . ?
C37 C38 1.409(9) . ?
C37 C62 1.470(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.522(11) . ?
C39 C63 1.526(12) . ?
C39 C64 1.552(11) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C66 1.519(12) . ?
C41 C42 1.520(12) . ?
C41 C65 1.551(12) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.529(10) . ?
C43 C48 1.541(10) . ?
C43 H43 1.0000 . ?
C44 C45 1.509(11) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.514(12) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.510(12) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.542(11) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C54 1.537(10) . ?
C49 C50 1.541(11) . ?
C49 H49 1.0000 . ?
C50 C51 1.513(10) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.523(11) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.511(11) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.540(10) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.533(11) . ?
C55 C68 1.537(11) . ?
C55 C67 1.550(10) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C70 1.512(11) . ?
C57 C58 1.518(11) . ?
C57 C69 1.531(10) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.478(10) . ?
C60 C71 1.399(10) . ?
C60 C61 1.403(10) . ?
C61 C74 1.393(10) . ?
C61 C62 1.489(10) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.397(10) . ?
C71 H71 0.9500 . ?
C72 C73 1.376(11) . ?
C72 H72 0.9500 . ?
C73 C74 1.388(11) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C1_1 C2_1 1.466(14) . ?
C1_1 H1A_1 0.9800 . ?
C1_1 H1B_1 0.9800 . ?
C1_1 H1C_1 0.9800 . ?
C2_1 C3_1 1.473(13) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2B_1 0.9900 . ?
C3_1 C4_1 1.503(12) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3B_1 0.9900 . ?
C4_1 C5_1 1.505(13) . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4B_1 0.9900 . ?
C5_1 H5A_1 0.9800 . ?
C5_1 H5B_1 0.9800 . ?
C5_1 H5C_1 0.9800 . ?
Cl1_3 C1_3 1.769(9) . ?
Cl2_3 C1_3 1.771(9) . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1B_3 0.9900 . ?
Cl1_4 C1_4 1.760(8) . ?
Cl2_4 C1_4 1.769(8) . ?
C1_4 H1A_4 0.9900 . ?
C1_4 H1B_4 0.9900 . ?
C1_5 C2_5 1.46(2) . ?
C1_5 H1A_5 0.9800 . ?
C1_5 H1B_5 0.9800 . ?
C1_5 H1C_5 0.9800 . ?
C2_5 C3_5 1.45(2) . ?
C2_5 H2A_5 0.9900 . ?
C2_5 H2B_5 0.9900 . ?
C3_5 C4_5 1.45(2) . ?
C3_5 H3A_5 0.9900 . ?
C3_5 H3B_5 0.9900 . ?
C4_5 C5_5 1.46(2) . ?
C4_5 H4A_5 0.9900 . ?
C4_5 H4B_5 0.9900 . ?
C5_5 H5A_5 0.9800 . ?
C5_5 H5B_5 0.9800 . ?
C5_5 H5C_5 0.9800 . ?
Cl1_6 C1_6 1.767(6) . ?
Cl2_6 C1_6 1.775(6) . ?
C1_6 H1A_6 0.9900 . ?
C1_6 H1B_6 0.9900 . ?
Cl1_8 C1_8 1.768(9) . ?
Cl2_8 C1_8 1.771(9) . ?
C1_8 H1A_8 0.9900 . ?
C1_8 H1B_8 0.9900 . ?
C1_9 C2_9 1.469(18) . ?
C1_9 H1A_9 0.9800 . ?
C1_9 H1B_9 0.9800 . ?
C1_9 H1C_9 0.9800 . ?
C2_9 C3_9 1.469(17) . ?
C2_9 H2A_9 0.9900 . ?
C2_9 H2B_9 0.9900 . ?
C3_9 C4_9 1.493(18) . ?
C3_9 H3A_9 0.9900 . ?
C3_9 H3B_9 0.9900 . ?
C4_9 C5_9 1.504(18) . ?
C4_9 H4A_9 0.9900 . ?
C4_9 H4B_9 0.9900 . ?
C5_9 H5A_9 0.9800 . ?
C5_9 H5B_9 0.9800 . ?
C5_9 H5C_9 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C43 P1 C23 106.2(3) . . ?
C43 P1 C49 114.7(4) . . ?
C23 P1 C49 106.1(3) . . ?
C43 P1 Si1 109.0(3) . . ?
C23 P1 Si1 108.9(2) . . ?
C49 P1 Si1 111.7(3) . . ?
O1 Si1 N2 95.3(2) . . ?
O1 Si1 O4 174.6(3) . . ?
N2 Si1 O4 88.3(2) . . ?
O1 Si1 N1 88.1(2) . . ?
N2 Si1 N1 123.2(3) . . ?
O4 Si1 N1 93.3(2) . . ?
O1 Si1 P1 87.48(17) . . ?
N2 Si1 P1 118.6(2) . . ?
O4 Si1 P1 87.23(18) . . ?
N1 Si1 P1 118.2(2) . . ?
C12 O1 Si1 114.4(4) . . ?
C16 O4 Si1 113.4(4) . . ?
C13 N1 C29 119.7(6) . . ?
C13 N1 Si1 112.6(4) . . ?
C29 N1 Si1 124.8(4) . . ?
C15 N2 C17 119.9(5) . . ?
C15 N2 Si1 113.6(4) . . ?
C17 N2 Si1 126.0(4) . . ?
C2 C1 C6 120.7(7) . . ?
C2 C1 C10 119.0(6) . . ?
C6 C1 C10 120.3(6) . . ?
C3 C2 C1 120.0(7) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.1(7) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 121.1(7) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 119.5(7) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 118.5(7) . . ?
C1 C6 C7 121.8(6) . . ?
C5 C6 C7 119.6(6) . . ?
O2 C7 C6 121.8(6) . . ?
O2 C7 C8 120.1(6) . . ?
C6 C7 C8 118.1(6) . . ?
C11 C8 C9 120.2(6) . . ?
C11 C8 C7 119.5(6) . . ?
C9 C8 C7 120.3(6) . . ?
C8 C9 C14 119.8(6) . . ?
C8 C9 C10 121.4(6) . . ?
C14 C9 C10 118.8(6) . . ?
O3 C10 C9 120.9(6) . . ?
O3 C10 C1 121.3(6) . . ?
C9 C10 C1 117.8(6) . . ?
C12 C11 C8 119.0(6) . . ?
C12 C11 H11 120.5 . . ?
C8 C11 H11 120.5 . . ?
O1 C12 C11 125.0(6) . . ?
O1 C12 C13 113.5(6) . . ?
C11 C12 C13 121.4(6) . . ?
C14 C13 N1 128.5(6) . . ?
C14 C13 C12 120.2(6) . . ?
N1 C13 C12 111.3(6) . . ?
C13 C14 C9 119.4(6) . . ?
C13 C14 H14 120.3 . . ?
C9 C14 H14 120.3 . . ?
C35 C15 C16 119.7(6) . . ?
C35 C15 N2 129.0(6) . . ?
C16 C15 N2 111.3(6) . . ?
O4 C16 C38 124.3(6) . . ?
O4 C16 C15 113.4(6) . . ?
C38 C16 C15 122.3(6) . . ?
C22 C17 C18 121.2(6) . . ?
C22 C17 N2 118.2(6) . . ?
C18 C17 N2 120.5(6) . . ?
C19 C18 C17 119.7(7) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 118.4(7) . . ?
C18 C19 C39 122.0(7) . . ?
C20 C19 C39 119.5(6) . . ?
C19 C20 C21 123.0(7) . . ?
C19 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
C22 C21 C20 116.8(7) . . ?
C22 C21 C41 123.4(7) . . ?
C20 C21 C41 119.8(7) . . ?
C17 C22 C21 120.8(7) . . ?
C17 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C28 111.0(6) . . ?
C24 C23 P1 110.7(5) . . ?
C28 C23 P1 112.2(5) . . ?
C24 C23 H23 107.6 . . ?
C28 C23 H23 107.6 . . ?
P1 C23 H23 107.6 . . ?
C25 C24 C23 111.3(6) . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C26 C25 C24 111.5(6) . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 C27 109.9(7) . . ?
C25 C26 H26A 109.7 . . ?
C27 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
C27 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C28 C27 C26 111.2(6) . . ?
C28 C27 H27A 109.4 . . ?
C26 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
C26 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 C23 110.9(6) . . ?
C27 C28 H28A 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C30 C29 C34 120.2(6) . . ?
C30 C29 N1 122.1(6) . . ?
C34 C29 N1 117.7(6) . . ?
C29 C30 C31 120.6(6) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C32 C31 C30 117.4(6) . . ?
C32 C31 C55 120.5(6) . . ?
C30 C31 C55 122.1(6) . . ?
C33 C32 C31 123.9(6) . . ?
C33 C32 H32 118.1 . . ?
C31 C32 H32 118.1 . . ?
C32 C33 C34 117.0(6) . . ?
C32 C33 C57 120.4(6) . . ?
C34 C33 C57 122.7(6) . . ?
C29 C34 C33 120.9(6) . . ?
C29 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C15 C35 C36 118.9(6) . . ?
C15 C35 H35 120.6 . . ?
C36 C35 H35 120.6 . . ?
C37 C36 C35 120.7(6) . . ?
C37 C36 C59 119.9(6) . . ?
C35 C36 C59 119.4(6) . . ?
C36 C37 C38 119.3(6) . . ?
C36 C37 C62 121.8(6) . . ?
C38 C37 C62 118.9(6) . . ?
C16 C38 C37 118.9(6) . . ?
C16 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
C40 C39 C63 108.7(7) . . ?
C40 C39 C19 109.5(6) . . ?
C63 C39 C19 112.1(6) . . ?
C40 C39 C64 109.0(6) . . ?
C63 C39 C64 108.6(6) . . ?
C19 C39 C64 109.0(6) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C21 C41 C66 111.9(7) . . ?
C21 C41 C42 110.9(7) . . ?
C66 C41 C42 110.0(8) . . ?
C21 C41 C65 108.5(7) . . ?
C66 C41 C65 107.1(8) . . ?
C42 C41 C65 108.3(7) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C48 110.6(6) . . ?
C44 C43 P1 112.6(5) . . ?
C48 C43 P1 116.3(5) . . ?
C44 C43 H43 105.5 . . ?
C48 C43 H43 105.5 . . ?
P1 C43 H43 105.5 . . ?
C45 C44 C43 110.1(6) . . ?
C45 C44 H44A 109.6 . . ?
C43 C44 H44A 109.6 . . ?
C45 C44 H44B 109.6 . . ?
C43 C44 H44B 109.6 . . ?
H44A C44 H44B 108.2 . . ?
C44 C45 C46 111.9(7) . . ?
C44 C45 H45A 109.2 . . ?
C46 C45 H45A 109.2 . . ?
C44 C45 H45B 109.2 . . ?
C46 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
C47 C46 C45 111.4(7) . . ?
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 112.0(7) . . ?
C46 C47 H47A 109.2 . . ?
C48 C47 H47A 109.2 . . ?
C46 C47 H47B 109.2 . . ?
C48 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
C43 C48 C47 108.4(7) . . ?
C43 C48 H48A 110.0 . . ?
C47 C48 H48A 110.0 . . ?
C43 C48 H48B 110.0 . . ?
C47 C48 H48B 110.0 . . ?
H48A C48 H48B 108.4 . . ?
C54 C49 C50 110.7(6) . . ?
C54 C49 P1 114.8(5) . . ?
C50 C49 P1 114.6(5) . . ?
C54 C49 H49 105.2 . . ?
C50 C49 H49 105.2 . . ?
P1 C49 H49 105.2 . . ?
C51 C50 C49 110.2(7) . . ?
C51 C50 H50A 109.6 . . ?
C49 C50 H50A 109.6 . . ?
C51 C50 H50B 109.6 . . ?
C49 C50 H50B 109.6 . . ?
H50A C50 H50B 108.1 . . ?
C50 C51 C52 112.2(7) . . ?
C50 C51 H51A 109.2 . . ?
C52 C51 H51A 109.2 . . ?
C50 C51 H51B 109.2 . . ?
C52 C51 H51B 109.2 . . ?
H51A C51 H51B 107.9 . . ?
C53 C52 C51 111.4(7) . . ?
C53 C52 H52A 109.3 . . ?
C51 C52 H52A 109.3 . . ?
C53 C52 H52B 109.3 . . ?
C51 C52 H52B 109.3 . . ?
H52A C52 H52B 108.0 . . ?
C52 C53 C54 111.9(7) . . ?
C52 C53 H53A 109.2 . . ?
C54 C53 H53A 109.2 . . ?
C52 C53 H53B 109.2 . . ?
C54 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
C49 C54 C53 109.4(6) . . ?
C49 C54 H54A 109.8 . . ?
C53 C54 H54A 109.8 . . ?
C49 C54 H54B 109.8 . . ?
C53 C54 H54B 109.8 . . ?
H54A C54 H54B 108.2 . . ?
C56 C55 C68 108.8(7) . . ?
C56 C55 C31 108.3(6) . . ?
C68 C55 C31 112.3(6) . . ?
C56 C55 C67 109.4(6) . . ?
C68 C55 C67 108.1(6) . . ?
C31 C55 C67 110.0(6) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C70 C57 C58 109.4(7) . . ?
C70 C57 C69 108.3(7) . . ?
C58 C57 C69 108.1(7) . . ?
C70 C57 C33 108.5(6) . . ?
C58 C57 C33 110.0(6) . . ?
C69 C57 C33 112.5(6) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O5 C59 C60 120.5(7) . . ?
O5 C59 C36 121.0(6) . . ?
C60 C59 C36 118.4(6) . . ?
C71 C60 C61 119.0(6) . . ?
C71 C60 C59 119.2(6) . . ?
C61 C60 C59 121.8(6) . . ?
C74 C61 C60 119.9(7) . . ?
C74 C61 C62 120.6(6) . . ?
C60 C61 C62 119.5(6) . . ?
O6 C62 C37 121.5(6) . . ?
O6 C62 C61 119.9(6) . . ?
C37 C62 C61 118.6(6) . . ?
C39 C63 H63A 109.5 . . ?
C39 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C39 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C39 C64 H64A 109.5 . . ?
C39 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C39 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C41 C65 H65A 109.5 . . ?
C41 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C41 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C41 C66 H66A 109.5 . . ?
C41 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C41 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C55 C67 H67A 109.5 . . ?
C55 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C55 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C55 C68 H68A 109.5 . . ?
C55 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C55 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C57 C69 H69A 109.5 . . ?
C57 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C57 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C57 C70 H70A 109.5 . . ?
C57 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C57 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 C60 120.4(7) . . ?
C72 C71 H71 119.8 . . ?
C60 C71 H71 119.8 . . ?
C73 C72 C71 120.1(7) . . ?
C73 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C72 C73 C74 120.2(7) . . ?
C72 C73 H73 119.9 . . ?
C74 C73 H73 119.9 . . ?
C73 C74 C61 120.4(7) . . ?
C73 C74 H74 119.8 . . ?
C61 C74 H74 119.8 . . ?
Cl4 C76 Cl3 111.6(5) . . ?
Cl4 C76 H76A 109.3 . . ?
Cl3 C76 H76A 109.3 . . ?
Cl4 C76 H76B 109.3 . . ?
Cl3 C76 H76B 109.3 . . ?
H76A C76 H76B 108.0 . . ?
C2_1 C1_1 H1A_1 109.5 . . ?
C2_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
C2_1 C1_1 H1C_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
C1_1 C2_1 C3_1 112.3(12) . . ?
C1_1 C2_1 H2A_1 109.2 . . ?
C3_1 C2_1 H2A_1 109.2 . . ?
C1_1 C2_1 H2B_1 109.2 . . ?
C3_1 C2_1 H2B_1 109.2 . . ?
H2A_1 C2_1 H2B_1 107.9 . . ?
C2_1 C3_1 C4_1 112.4(10) . . ?
C2_1 C3_1 H3A_1 109.1 . . ?
C4_1 C3_1 H3A_1 109.1 . . ?
C2_1 C3_1 H3B_1 109.1 . . ?
C4_1 C3_1 H3B_1 109.1 . . ?
H3A_1 C3_1 H3B_1 107.8 . . ?
C3_1 C4_1 C5_1 111.3(9) . . ?
C3_1 C4_1 H4A_1 109.4 . . ?
C5_1 C4_1 H4A_1 109.4 . . ?
C3_1 C4_1 H4B_1 109.4 . . ?
C5_1 C4_1 H4B_1 109.4 . . ?
H4A_1 C4_1 H4B_1 108.0 . . ?
C4_1 C5_1 H5A_1 109.5 . . ?
C4_1 C5_1 H5B_1 109.5 . . ?
H5A_1 C5_1 H5B_1 109.5 . . ?
C4_1 C5_1 H5C_1 109.5 . . ?
H5A_1 C5_1 H5C_1 109.5 . . ?
H5B_1 C5_1 H5C_1 109.5 . . ?
Cl1_3 C1_3 Cl2_3 110.5(13) . . ?
Cl1_3 C1_3 H1A_3 109.6 . . ?
Cl2_3 C1_3 H1A_3 109.6 . . ?
Cl1_3 C1_3 H1B_3 109.6 . . ?
Cl2_3 C1_3 H1B_3 109.6 . . ?
H1A_3 C1_3 H1B_3 108.1 . . ?
Cl1_4 C1_4 Cl2_4 110.5(7) . . ?
Cl1_4 C1_4 H1A_4 109.6 . . ?
Cl2_4 C1_4 H1A_4 109.6 . . ?
Cl1_4 C1_4 H1B_4 109.6 . . ?
Cl2_4 C1_4 H1B_4 109.6 . . ?
H1A_4 C1_4 H1B_4 108.1 . . ?
C2_5 C1_5 H1A_5 109.5 . . ?
C2_5 C1_5 H1B_5 109.5 . . ?
H1A_5 C1_5 H1B_5 109.5 . . ?
C2_5 C1_5 H1C_5 109.5 . . ?
H1A_5 C1_5 H1C_5 109.5 . . ?
H1B_5 C1_5 H1C_5 109.5 . . ?
C3_5 C2_5 C1_5 103(3) . . ?
C3_5 C2_5 H2A_5 111.1 . . ?
C1_5 C2_5 H2A_5 111.1 . . ?
C3_5 C2_5 H2B_5 111.1 . . ?
C1_5 C2_5 H2B_5 111.1 . . ?
H2A_5 C2_5 H2B_5 109.0 . . ?
C4_5 C3_5 C2_5 107(3) . . ?
C4_5 C3_5 H3A_5 110.2 . . ?
C2_5 C3_5 H3A_5 110.2 . . ?
C4_5 C3_5 H3B_5 110.2 . . ?
C2_5 C3_5 H3B_5 110.2 . . ?
H3A_5 C3_5 H3B_5 108.5 . . ?
C3_5 C4_5 C5_5 105(2) . . ?
C3_5 C4_5 H4A_5 110.6 . . ?
C5_5 C4_5 H4A_5 110.6 . . ?
C3_5 C4_5 H4B_5 110.6 . . ?
C5_5 C4_5 H4B_5 110.6 . . ?
H4A_5 C4_5 H4B_5 108.8 . . ?
C4_5 C5_5 H5A_5 109.5 . . ?
C4_5 C5_5 H5B_5 109.5 . . ?
H5A_5 C5_5 H5B_5 109.5 . . ?
C4_5 C5_5 H5C_5 109.5 . . ?
H5A_5 C5_5 H5C_5 109.5 . . ?
H5B_5 C5_5 H5C_5 109.5 . . ?
Cl1_6 C1_6 Cl2_6 111.0(4) . . ?
Cl1_6 C1_6 H1A_6 109.4 . . ?
Cl2_6 C1_6 H1A_6 109.4 . . ?
Cl1_6 C1_6 H1B_6 109.4 . . ?
Cl2_6 C1_6 H1B_6 109.4 . . ?
H1A_6 C1_6 H1B_6 108.0 . . ?
Cl1_8 C1_8 Cl2_8 109.8(13) . . ?
Cl1_8 C1_8 H1A_8 109.7 . . ?
Cl2_8 C1_8 H1A_8 109.7 . . ?
Cl1_8 C1_8 H1B_8 109.7 . . ?
Cl2_8 C1_8 H1B_8 109.7 . . ?
H1A_8 C1_8 H1B_8 108.2 . . ?
C2_9 C1_9 H1A_9 109.5 . . ?
C2_9 C1_9 H1B_9 109.5 . . ?
H1A_9 C1_9 H1B_9 109.5 . . ?
C2_9 C1_9 H1C_9 109.5 . . ?
H1A_9 C1_9 H1C_9 109.5 . . ?
H1B_9 C1_9 H1C_9 109.5 . . ?
C3_9 C2_9 C1_9 113(2) . . ?
C3_9 C2_9 H2A_9 109.1 . . ?
C1_9 C2_9 H2A_9 109.1 . . ?
C3_9 C2_9 H2B_9 109.1 . . ?
C1_9 C2_9 H2B_9 109.1 . . ?
H2A_9 C2_9 H2B_9 107.8 . . ?
C2_9 C3_9 C4_9 115(2) . . ?
C2_9 C3_9 H3A_9 108.5 . . ?
C4_9 C3_9 H3A_9 108.5 . . ?
C2_9 C3_9 H3B_9 108.5 . . ?
C4_9 C3_9 H3B_9 108.5 . . ?
H3A_9 C3_9 H3B_9 107.5 . . ?
C3_9 C4_9 C5_9 108(2) . . ?
C3_9 C4_9 H4A_9 110.0 . . ?
C5_9 C4_9 H4A_9 110.0 . . ?
C3_9 C4_9 H4B_9 110.0 . . ?
C5_9 C4_9 H4B_9 110.0 . . ?
H4A_9 C4_9 H4B_9 108.4 . . ?
C4_9 C5_9 H5A_9 109.5 . . ?
C4_9 C5_9 H5B_9 109.5 . . ?
H5A_9 C5_9 H5B_9 109.5 . . ?
C4_9 C5_9 H5C_9 109.5 . . ?
H5A_9 C5_9 H5C_9 109.5 . . ?
H5B_9 C5_9 H5C_9 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Si1 O1 C12 121.5(5) . . . . ?
N1 Si1 O1 C12 -1.6(5) . . . . ?
P1 Si1 O1 C12 -120.0(4) . . . . ?
N2 Si1 O4 C16 1.2(5) . . . . ?
N1 Si1 O4 C16 124.3(5) . . . . ?
P1 Si1 O4 C16 -117.6(4) . . . . ?
O1 Si1 N1 C13 0.6(5) . . . . ?
N2 Si1 N1 C13 -94.6(5) . . . . ?
O4 Si1 N1 C13 175.3(5) . . . . ?
P1 Si1 N1 C13 86.7(5) . . . . ?
O1 Si1 N1 C29 161.0(5) . . . . ?
N2 Si1 N1 C29 65.8(6) . . . . ?
O4 Si1 N1 C29 -24.3(6) . . . . ?
P1 Si1 N1 C29 -112.9(5) . . . . ?
O1 Si1 N2 C15 176.9(5) . . . . ?
O4 Si1 N2 C15 0.9(5) . . . . ?
N1 Si1 N2 C15 -91.8(5) . . . . ?
P1 Si1 N2 C15 86.8(5) . . . . ?
O1 Si1 N2 C17 -11.4(6) . . . . ?
O4 Si1 N2 C17 172.6(6) . . . . ?
N1 Si1 N2 C17 79.9(6) . . . . ?
P1 Si1 N2 C17 -101.5(6) . . . . ?
C6 C1 C2 C3 0.3(11) . . . . ?
C10 C1 C2 C3 -177.6(7) . . . . ?
C1 C2 C3 C4 -0.4(11) . . . . ?
C2 C3 C4 C5 0.7(12) . . . . ?
C3 C4 C5 C6 -0.9(11) . . . . ?
C2 C1 C6 C5 -0.4(10) . . . . ?
C10 C1 C6 C5 177.4(6) . . . . ?
C2 C1 C6 C7 -179.8(7) . . . . ?
C10 C1 C6 C7 -2.0(10) . . . . ?
C4 C5 C6 C1 0.7(10) . . . . ?
C4 C5 C6 C7 -179.9(7) . . . . ?
C1 C6 C7 O2 180.0(7) . . . . ?
C5 C6 C7 O2 0.6(11) . . . . ?
C1 C6 C7 C8 -1.8(10) . . . . ?
C5 C6 C7 C8 178.9(6) . . . . ?
O2 C7 C8 C11 2.7(10) . . . . ?
C6 C7 C8 C11 -175.6(6) . . . . ?
O2 C7 C8 C9 -179.6(7) . . . . ?
C6 C7 C8 C9 2.2(10) . . . . ?
C11 C8 C9 C14 0.0(10) . . . . ?
C7 C8 C9 C14 -177.7(6) . . . . ?
C11 C8 C9 C10 179.0(6) . . . . ?
C7 C8 C9 C10 1.3(10) . . . . ?
C8 C9 C10 O3 175.6(7) . . . . ?
C14 C9 C10 O3 -5.4(10) . . . . ?
C8 C9 C10 C1 -5.0(10) . . . . ?
C14 C9 C10 C1 174.0(6) . . . . ?
C2 C1 C10 O3 2.6(11) . . . . ?
C6 C1 C10 O3 -175.3(7) . . . . ?
C2 C1 C10 C9 -176.8(7) . . . . ?
C6 C1 C10 C9 5.3(10) . . . . ?
C9 C8 C11 C12 -1.6(10) . . . . ?
C7 C8 C11 C12 176.2(6) . . . . ?
Si1 O1 C12 C11 -179.2(5) . . . . ?
Si1 O1 C12 C13 2.3(7) . . . . ?
C8 C11 C12 O1 -176.1(6) . . . . ?
C8 C11 C12 C13 2.3(10) . . . . ?
C29 N1 C13 C14 20.3(10) . . . . ?
Si1 N1 C13 C14 -178.2(6) . . . . ?
C29 N1 C13 C12 -161.0(6) . . . . ?
Si1 N1 C13 C12 0.5(7) . . . . ?
O1 C12 C13 C14 177.1(6) . . . . ?
C11 C12 C13 C14 -1.5(10) . . . . ?
O1 C12 C13 N1 -1.8(8) . . . . ?
C11 C12 C13 N1 179.6(6) . . . . ?
N1 C13 C14 C9 178.5(6) . . . . ?
C12 C13 C14 C9 -0.1(10) . . . . ?
C8 C9 C14 C13 0.8(10) . . . . ?
C10 C9 C14 C13 -178.2(6) . . . . ?
C17 N2 C15 C35 4.2(10) . . . . ?
Si1 N2 C15 C35 176.4(6) . . . . ?
C17 N2 C15 C16 -175.0(6) . . . . ?
Si1 N2 C15 C16 -2.8(7) . . . . ?
Si1 O4 C16 C38 177.0(5) . . . . ?
Si1 O4 C16 C15 -3.0(7) . . . . ?
C35 C15 C16 O4 -175.6(6) . . . . ?
N2 C15 C16 O4 3.6(8) . . . . ?
C35 C15 C16 C38 4.4(10) . . . . ?
N2 C15 C16 C38 -176.3(6) . . . . ?
C15 N2 C17 C22 106.7(7) . . . . ?
Si1 N2 C17 C22 -64.5(8) . . . . ?
C15 N2 C17 C18 -75.5(8) . . . . ?
Si1 N2 C17 C18 113.3(6) . . . . ?
C22 C17 C18 C19 1.6(10) . . . . ?
N2 C17 C18 C19 -176.1(6) . . . . ?
C17 C18 C19 C20 -0.4(10) . . . . ?
C17 C18 C19 C39 176.2(6) . . . . ?
C18 C19 C20 C21 -0.5(11) . . . . ?
C39 C19 C20 C21 -177.2(7) . . . . ?
C19 C20 C21 C22 0.2(11) . . . . ?
C19 C20 C21 C41 179.6(7) . . . . ?
C18 C17 C22 C21 -2.0(10) . . . . ?
N2 C17 C22 C21 175.7(6) . . . . ?
C20 C21 C22 C17 1.1(10) . . . . ?
C41 C21 C22 C17 -178.4(7) . . . . ?
C43 P1 C23 C24 -59.6(6) . . . . ?
C49 P1 C23 C24 177.9(5) . . . . ?
Si1 P1 C23 C24 57.6(6) . . . . ?
C43 P1 C23 C28 175.9(5) . . . . ?
C49 P1 C23 C28 53.4(6) . . . . ?
Si1 P1 C23 C28 -66.9(5) . . . . ?
C28 C23 C24 C25 -54.7(8) . . . . ?
P1 C23 C24 C25 -179.9(6) . . . . ?
C23 C24 C25 C26 56.9(9) . . . . ?
C24 C25 C26 C27 -57.5(9) . . . . ?
C25 C26 C27 C28 57.3(9) . . . . ?
C26 C27 C28 C23 -56.0(9) . . . . ?
C24 C23 C28 C27 54.5(8) . . . . ?
P1 C23 C28 C27 178.8(5) . . . . ?
C13 N1 C29 C30 -75.0(9) . . . . ?
Si1 N1 C29 C30 125.9(6) . . . . ?
C13 N1 C29 C34 104.4(7) . . . . ?
Si1 N1 C29 C34 -54.7(8) . . . . ?
C34 C29 C30 C31 -0.8(10) . . . . ?
N1 C29 C30 C31 178.6(6) . . . . ?
C29 C30 C31 C32 0.6(10) . . . . ?
C29 C30 C31 C55 -176.7(7) . . . . ?
C30 C31 C32 C33 0.4(11) . . . . ?
C55 C31 C32 C33 177.7(7) . . . . ?
C31 C32 C33 C34 -1.1(11) . . . . ?
C31 C32 C33 C57 180.0(7) . . . . ?
C30 C29 C34 C33 0.0(10) . . . . ?
N1 C29 C34 C33 -179.4(6) . . . . ?
C32 C33 C34 C29 0.9(10) . . . . ?
C57 C33 C34 C29 179.8(6) . . . . ?
C16 C15 C35 C36 -1.6(10) . . . . ?
N2 C15 C35 C36 179.3(6) . . . . ?
C15 C35 C36 C37 -1.9(10) . . . . ?
C15 C35 C36 C59 177.3(6) . . . . ?
C35 C36 C37 C38 2.9(10) . . . . ?
C59 C36 C37 C38 -176.4(6) . . . . ?
C35 C36 C37 C62 -175.8(7) . . . . ?
C59 C36 C37 C62 5.0(11) . . . . ?
O4 C16 C38 C37 176.6(6) . . . . ?
C15 C16 C38 C37 -3.5(10) . . . . ?
C36 C37 C38 C16 -0.2(10) . . . . ?
C62 C37 C38 C16 178.5(6) . . . . ?
C18 C19 C39 C40 -116.7(8) . . . . ?
C20 C19 C39 C40 59.8(9) . . . . ?
C18 C19 C39 C63 3.9(10) . . . . ?
C20 C19 C39 C63 -179.5(7) . . . . ?
C18 C19 C39 C64 124.2(7) . . . . ?
C20 C19 C39 C64 -59.3(9) . . . . ?
C22 C21 C41 C66 2.6(12) . . . . ?
C20 C21 C41 C66 -176.8(8) . . . . ?
C22 C21 C41 C42 -120.6(8) . . . . ?
C20 C21 C41 C42 60.0(10) . . . . ?
C22 C21 C41 C65 120.6(8) . . . . ?
C20 C21 C41 C65 -58.8(9) . . . . ?
C23 P1 C43 C44 -172.8(5) . . . . ?
C49 P1 C43 C44 -56.0(6) . . . . ?
Si1 P1 C43 C44 70.0(6) . . . . ?
C23 P1 C43 C48 -43.7(6) . . . . ?
C49 P1 C43 C48 73.1(6) . . . . ?
Si1 P1 C43 C48 -160.9(5) . . . . ?
C48 C43 C44 C45 59.0(9) . . . . ?
P1 C43 C44 C45 -169.0(6) . . . . ?
C43 C44 C45 C46 -56.6(9) . . . . ?
C44 C45 C46 C47 54.8(10) . . . . ?
C45 C46 C47 C48 -55.2(9) . . . . ?
C44 C43 C48 C47 -58.3(8) . . . . ?
P1 C43 C48 C47 171.7(5) . . . . ?
C46 C47 C48 C43 56.6(9) . . . . ?
C43 P1 C49 C54 70.4(6) . . . . ?
C23 P1 C49 C54 -172.7(6) . . . . ?
Si1 P1 C49 C54 -54.2(6) . . . . ?
C43 P1 C49 C50 -59.3(7) . . . . ?
C23 P1 C49 C50 57.6(7) . . . . ?
Si1 P1 C49 C50 176.1(5) . . . . ?
C54 C49 C50 C51 57.7(9) . . . . ?
P1 C49 C50 C51 -170.6(6) . . . . ?
C49 C50 C51 C52 -55.7(9) . . . . ?
C50 C51 C52 C53 54.6(10) . . . . ?
C51 C52 C53 C54 -54.8(9) . . . . ?
C50 C49 C54 C53 -57.6(8) . . . . ?
P1 C49 C54 C53 170.8(5) . . . . ?
C52 C53 C54 C49 56.5(9) . . . . ?
C32 C31 C55 C56 -64.6(9) . . . . ?
C30 C31 C55 C56 112.6(8) . . . . ?
C32 C31 C55 C68 175.2(7) . . . . ?
C30 C31 C55 C68 -7.6(10) . . . . ?
C32 C31 C55 C67 54.8(9) . . . . ?
C30 C31 C55 C67 -128.0(7) . . . . ?
C32 C33 C57 C70 -56.0(9) . . . . ?
C34 C33 C57 C70 125.1(7) . . . . ?
C32 C33 C57 C58 63.6(9) . . . . ?
C34 C33 C57 C58 -115.3(8) . . . . ?
C32 C33 C57 C69 -175.8(7) . . . . ?
C34 C33 C57 C69 5.3(10) . . . . ?
C37 C36 C59 O5 173.6(7) . . . . ?
C35 C36 C59 O5 -5.7(11) . . . . ?
C37 C36 C59 C60 -2.5(10) . . . . ?
C35 C36 C59 C60 178.2(6) . . . . ?
O5 C59 C60 C71 2.5(11) . . . . ?
C36 C59 C60 C71 178.6(7) . . . . ?
O5 C59 C60 C61 -176.9(7) . . . . ?
C36 C59 C60 C61 -0.8(11) . . . . ?
C71 C60 C61 C74 0.7(11) . . . . ?
C59 C60 C61 C74 -180.0(7) . . . . ?
C71 C60 C61 C62 -177.8(7) . . . . ?
C59 C60 C61 C62 1.6(11) . . . . ?
C36 C37 C62 O6 173.0(7) . . . . ?
C38 C37 C62 O6 -5.7(11) . . . . ?
C36 C37 C62 C61 -4.1(11) . . . . ?
C38 C37 C62 C61 177.2(7) . . . . ?
C74 C61 C62 O6 5.2(12) . . . . ?
C60 C61 C62 O6 -176.4(7) . . . . ?
C74 C61 C62 C37 -177.7(7) . . . . ?
C60 C61 C62 C37 0.7(11) . . . . ?
C61 C60 C71 C72 -0.7(11) . . . . ?
C59 C60 C71 C72 179.9(7) . . . . ?
C60 C71 C72 C73 0.2(12) . . . . ?
C71 C72 C73 C74 0.4(12) . . . . ?
C72 C73 C74 C61 -0.5(12) . . . . ?
C60 C61 C74 C73 -0.1(12) . . . . ?
C62 C61 C74 C73 178.4(7) . . . . ?
C1_1 C2_1 C3_1 C4_1 -69.1(17) . . . . ?
C2_1 C3_1 C4_1 C5_1 -175.1(11) . . . . ?
C1_5 C2_5 C3_5 C4_5 174(4) . . . . ?
C2_5 C3_5 C4_5 C5_5 171(3) . . . . ?
C1_9 C2_9 C3_9 C4_9 18(9) . . . . ?
C2_9 C3_9 C4_9 C5_9 176(7) . . . . ?

_vrf_PLAT340_mo_lst613_4_a       
;PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01199 Ang.  
RESPONSE: The low CC bond precision is caused by low data quality due to 
twinning and low intensity
;
####################################################################### 
# 
# 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_mo_lst466A_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2403102'
loop_
_audit_author_name
_audit_author_address
'Lennart Stoess'
;University Heidelberg
Germany
;
_audit_update_record             
;
2024-11-15 deposited with the CCDC.	2025-07-23 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V137 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C83.92 H81.84 Cl8.84 N2 O6 P Si'
_chemical_formula_moiety         
'C56 H54 Cl N2 O6 Si, C24 H20 P, 3.918(C H2 Cl2) '
_chemical_formula_weight         1586.81
_chemical_melting_point          ?
_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                   23.7594(15)
_cell_length_b                   12.8395(8)
_cell_length_c                   27.1540(16)
_cell_angle_alpha                90
_cell_angle_beta                 101.651(2)
_cell_angle_gamma                90
_cell_volume                     8112.9(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9042
_cell_measurement_theta_min      2.2555
_cell_measurement_theta_max      25.6735
_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_recrystallization_method 
'Vapor diffusion of pentane into a DCM solution at -40 °C.'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_F_000             3307
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6796
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 700'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.41
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            511533
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_av_R_equivalents  0.0981
_diffrn_reflns_theta_min         1.897
_diffrn_reflns_theta_max         26.468
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       33
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16709
_reflns_number_gt                13191
_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.
 
 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.
;
_computing_data_collection       
'Bruker BIS V6.2.15/2021-03-15 and APEX4 2021.10-0'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;Highly dissordered solvent molecules were accounted for with the PLATON SQUEEZE 
method. A total of 114 electrons were found in a  volume of 319Å^3 in 2 void 
per unit cell.
This is consistent with the presence of 3 [CH2Cl2] molecules per unit cell (126 
electrons),SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0507P)²+12.2483P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         16709
_refine_ls_number_parameters     1034
_refine_ls_number_restraints     531
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0507
_refine_ls_wR_factor_ref         0.1357
_refine_ls_wR_factor_gt          0.1242
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 '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'

_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_
_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
P1_1 P 0.21217(3) 0.13496(5) 0.31364(2) 0.02441(13) Uani 1 1 d . . . . .
C1_1 C 0.20685(10) 0.07310(19) 0.37179(9) 0.0261(5) Uani 1 1 d . . . . .
C2_1 C 0.22691(11) 0.1275(2) 0.41663(9) 0.0300(5) Uani 1 1 d . . . . .
H2_1 H 0.241500 0.196215 0.415756 0.036 Uiso 1 1 calc R U . . .
C3_1 C 0.22534(11) 0.0804(2) 0.46223(9) 0.0324(6) Uani 1 1 d . . . . .
H3_1 H 0.238232 0.117553 0.492685 0.039 Uiso 1 1 calc R U . . .
C4_1 C 0.20509(11) -0.0203(2) 0.46367(10) 0.0330(6) Uani 1 1 d . . . . .
H4_1 H 0.204381 -0.052217 0.495112 0.040 Uiso 1 1 calc R U . . .
C5_1 C 0.18582(11) -0.0750(2) 0.41943(10) 0.0324(6) Uani 1 1 d . . . . .
H5_1 H 0.172220 -0.144346 0.420631 0.039 Uiso 1 1 calc R U . . .
C6_1 C 0.18640(10) -0.0283(2) 0.37322(10) 0.0290(5) Uani 1 1 d . . . . .
H6_1 H 0.172923 -0.065436 0.342865 0.035 Uiso 1 1 calc R U . . .
C7_1 C 0.19821(10) 0.04337(19) 0.26300(9) 0.0256(5) Uani 1 1 d . . . . .
C8_1 C 0.24230(10) 0.0075(2) 0.24011(9) 0.0270(5) Uani 1 1 d . . . . .
H8_1 H 0.280646 0.030741 0.251760 0.032 Uiso 1 1 calc R U . . .
C9_1 C 0.22976(11) -0.0618(2) 0.20047(9) 0.0289(5) Uani 1 1 d . . . . .
H9_1 H 0.259550 -0.085851 0.184679 0.035 Uiso 1 1 calc R U . . .
C10_1 C 0.17384(11) -0.0965(2) 0.18363(9) 0.0298(5) Uani 1 1 d . . . . .
H10_1 H 0.165456 -0.144650 0.156560 0.036 Uiso 1 1 calc R U . . .
C11_1 C 0.13036(11) -0.0610(2) 0.20634(10) 0.0327(6) Uani 1 1 d . . . . .
H11_1 H 0.092169 -0.085186 0.194891 0.039 Uiso 1 1 calc R U . . .
C12_1 C 0.14203(11) 0.0095(2) 0.24556(9) 0.0307(5) Uani 1 1 d . . . . .
H12_1 H 0.111861 0.034774 0.260544 0.037 Uiso 1 1 calc R U . . .
C13_1 C 0.16307(10) 0.24149(19) 0.29796(9) 0.0250(5) Uani 1 1 d . . . . .
C14_1 C 0.15106(11) 0.2775(2) 0.24827(9) 0.0292(5) Uani 1 1 d . . . . .
H14_1 H 0.165390 0.241112 0.222914 0.035 Uiso 1 1 calc R U . . .
C15_1 C 0.11815(11) 0.3664(2) 0.23634(9) 0.0320(6) Uani 1 1 d . . . . .
H15_1 H 0.110081 0.391451 0.202725 0.038 Uiso 1 1 calc R U . . .
C16_1 C 0.09699(12) 0.4189(2) 0.27326(10) 0.0357(6) Uani 1 1 d . . . . .
H16_1 H 0.074626 0.480129 0.264927 0.043 Uiso 1 1 calc R U . . .
C17_1 C 0.10832(12) 0.3825(2) 0.32241(10) 0.0360(6) Uani 1 1 d . . . . .
H17_1 H 0.093400 0.418594 0.347523 0.043 Uiso 1 1 calc R U . . .
C18_1 C 0.14129(11) 0.2938(2) 0.33497(9) 0.0313(5) Uani 1 1 d . . . . .
H18_1 H 0.148994 0.268884 0.368603 0.038 Uiso 1 1 calc R U . . .
C19_1 C 0.28399(10) 0.1848(2) 0.32127(9) 0.0281(5) Uani 1 1 d . . . . .
C20_1 C 0.29407(12) 0.2828(2) 0.30355(10) 0.0358(6) Uani 1 1 d . . . . .
H20_1 H 0.262865 0.324747 0.287326 0.043 Uiso 1 1 calc R U . . .
C21_1 C 0.35027(13) 0.3194(3) 0.30965(11) 0.0444(7) Uani 1 1 d . . . . .
H21_1 H 0.357679 0.386311 0.297420 0.053 Uiso 1 1 calc R U . . .
C22_1 C 0.39528(12) 0.2574(3) 0.33371(10) 0.0431(7) Uani 1 1 d . . . . .
H22_1 H 0.433591 0.282553 0.338388 0.052 Uiso 1 1 calc R U . . .
C23_1 C 0.38504(12) 0.1597(2) 0.35091(10) 0.0388(6) Uani 1 1 d . . . . .
H23_1 H 0.416368 0.117564 0.366767 0.047 Uiso 1 1 calc R U . . .
C24_1 C 0.32944(11) 0.1224(2) 0.34527(9) 0.0334(6) Uani 1 1 d . . . . .
H24_1 H 0.322313 0.055378 0.357536 0.040 Uiso 1 1 calc R U . . .
Cl1_2 Cl 0.81617(3) 0.22293(5) 0.43309(3) 0.03831(16) Uani 1 1 d . . . . .
Si1_2 Si 0.76822(3) 0.33875(5) 0.46186(2) 0.02454(14) Uani 1 1 d . . . . .
O1_2 O 0.74905(7) 0.25108(13) 0.50489(6) 0.0278(4) Uani 1 1 d . . . . .
N1_2 N 0.69386(8) 0.34719(16) 0.43368(7) 0.0249(4) Uani 1 1 d . . . . .
C1_2 C 0.48341(10) 0.14830(19) 0.50484(9) 0.0278(5) Uani 1 1 d . . . . .
O2_2 O 0.60876(8) 0.07384(16) 0.59770(7) 0.0375(4) Uani 1 1 d . . . . .
N2_2 N 0.80779(8) 0.41619(16) 0.51107(7) 0.0249(4) Uani 1 1 d . . . . .
C2_2 C 0.42410(11) 0.1325(2) 0.49366(10) 0.0313(5) Uani 1 1 d . . . . .
H2_2 H 0.401567 0.162461 0.464170 0.038 Uiso 1 1 calc R U . . .
O3_2 O 0.48101(7) 0.26334(15) 0.43674(7) 0.0352(4) Uani 1 1 d . . . . .
C3_2 C 0.39799(11) 0.0737(2) 0.52521(11) 0.0356(6) Uani 1 1 d . . . . .
H3_2 H 0.357638 0.062641 0.517182 0.043 Uiso 1 1 calc R U . . .
O4_2 O 0.78572(7) 0.43016(13) 0.41966(6) 0.0255(3) Uani 1 1 d . . . . .
C4_2 C 0.43074(12) 0.0304(2) 0.56891(11) 0.0357(6) Uani 1 1 d . . . . .
H4_2 H 0.412629 -0.009149 0.590875 0.043 Uiso 1 1 calc R U . . .
O5_2 O 0.91170(9) 0.76310(16) 0.57194(6) 0.0415(5) Uani 1 1 d . . . . .
C5_2 C 0.48949(11) 0.0452(2) 0.58013(10) 0.0320(5) Uani 1 1 d . . . . .
H5_2 H 0.511696 0.016076 0.609972 0.038 Uiso 1 1 calc R U . . .
O6_2 O 0.86021(9) 0.77897(15) 0.37005(6) 0.0384(4) Uani 1 1 d . . . . .
C6_2 C 0.51649(11) 0.10271(19) 0.54797(9) 0.0281(5) Uani 1 1 d . . . . .
C7_2 C 0.58024(11) 0.1138(2) 0.55979(9) 0.0290(5) Uani 1 1 d . . . . .
C8_2 C 0.60746(10) 0.17185(19) 0.52385(9) 0.0262(5) Uani 1 1 d . . . . .
C9_2 C 0.57410(10) 0.22101(19) 0.48147(9) 0.0257(5) Uani 1 1 d . . . . .
C10_2 C 0.51065(10) 0.21485(19) 0.47136(9) 0.0276(5) Uani 1 1 d . . . . .
C11_2 C 0.66732(10) 0.1785(2) 0.53246(9) 0.0281(5) Uani 1 1 d . . . . .
H11_2 H 0.690289 0.144081 0.560434 0.034 Uiso 1 1 calc R U . . .
C12_2 C 0.69252(10) 0.23538(19) 0.49996(9) 0.0258(5) Uani 1 1 d . . . . .
C13_2 C 0.65909(10) 0.28811(19) 0.45800(9) 0.0256(5) Uani 1 1 d . . . . .
C14_2 C 0.59994(10) 0.27871(19) 0.44856(9) 0.0259(5) Uani 1 1 d . . . . .
H14_2 H 0.577106 0.311229 0.419939 0.031 Uiso 1 1 calc R U . . .
C15_2 C 0.82765(9) 0.50819(19) 0.49456(8) 0.0238(5) Uani 1 1 d . . . . .
C16_2 C 0.81400(9) 0.51387(19) 0.44117(8) 0.0235(5) Uani 1 1 d . . . . .
C17_2 C 0.66693(9) 0.41129(19) 0.39232(9) 0.0248(5) Uani 1 1 d . . . . .
C18_2 C 0.67127(10) 0.51918(19) 0.39610(9) 0.0255(5) Uani 1 1 d . . . . .
H18_2 H 0.690910 0.550081 0.426535 0.031 Uiso 1 1 calc R U . . .
C19_2 C 0.64701(10) 0.5823(2) 0.35555(9) 0.0270(5) Uani 1 1 d . . . . .
C20_2 C 0.61555(10) 0.5343(2) 0.31236(9) 0.0296(5) Uani 1 1 d . . . . .
H20_2 H 0.598419 0.576654 0.284690 0.035 Uiso 1 1 calc R U . . .
C21_2 C 0.60844(10) 0.4270(2) 0.30843(9) 0.0288(5) Uani 1 1 d . . . . .
C22_2 C 0.63588(10) 0.3653(2) 0.34879(9) 0.0262(5) Uani 1 1 d . . . . .
H22_2 H 0.633268 0.291551 0.346412 0.031 Uiso 1 1 calc R U . . .
C23_2 C 0.82412(10) 0.38874(19) 0.56352(8) 0.0247(5) Uani 1 1 d . . . . .
C24_2 C 0.88042(10) 0.35818(19) 0.58283(9) 0.0268(5) Uani 1 1 d . . . . .
H24_2 H 0.908008 0.359196 0.561921 0.032 Uiso 1 1 calc R U . . .
C25_2 C 0.89659(10) 0.32597(19) 0.63290(9) 0.0267(5) Uani 1 1 d . . . . .
C26_2 C 0.85516(10) 0.32597(19) 0.66230(9) 0.0264(5) Uani 1 1 d . . . . .
H26_2 H 0.865761 0.304128 0.696340 0.032 Uiso 1 1 calc R U . . .
C27_2 C 0.79851(10) 0.35681(19) 0.64381(9) 0.0266(5) Uani 1 1 d . . . . .
C28_2 C 0.78361(10) 0.38889(19) 0.59370(9) 0.0267(5) Uani 1 1 d . . . . .
H28_2 H 0.745435 0.410947 0.580250 0.032 Uiso 1 1 calc R U . . .
C29_2 C 0.85504(10) 0.5911(2) 0.52187(8) 0.0256(5) Uani 1 1 d . . . . .
H29_2 H 0.864321 0.588289 0.557555 0.031 Uiso 1 1 calc R U . . .
C30_2 C 0.86897(10) 0.6794(2) 0.49646(8) 0.0253(5) Uani 1 1 d . . . . .
C31_2 C 0.85627(10) 0.68329(19) 0.44348(8) 0.0237(5) Uani 1 1 d . . . . .
C32_2 C 0.82897(10) 0.59859(19) 0.41595(8) 0.0249(5) Uani 1 1 d . . . . .
H32_2 H 0.820939 0.599938 0.380232 0.030 Uiso 1 1 calc R U . . .
C33_2 C 0.65562(11) 0.7008(2) 0.35648(10) 0.0319(6) Uani 1 1 d . . . . .
C34_2 C 0.59860(13) 0.7573(3) 0.33693(13) 0.0483(8) Uani 1 1 d . . . . .
H34A_2 H 0.604834 0.832763 0.339404 0.072 Uiso 1 1 calc R U . . .
H34B_2 H 0.570578 0.737146 0.357174 0.072 Uiso 1 1 calc R U . . .
H34C_2 H 0.583969 0.738209 0.301735 0.072 Uiso 1 1 calc R U . . .
C35_2 C 0.57271(11) 0.3750(2) 0.26128(9) 0.0355(6) Uani 1 1 d . . . . .
C36_2 C 0.61270(15) 0.3242(4) 0.23179(13) 0.0665(11) Uani 1 1 d . . . . .
H36A_2 H 0.590111 0.290499 0.201850 0.100 Uiso 1 1 calc R U . . .
H36B_2 H 0.636252 0.271998 0.252821 0.100 Uiso 1 1 calc R U . . .
H36C_2 H 0.637700 0.377260 0.221540 0.100 Uiso 1 1 calc R U . . .
C43_2 C 0.89713(10) 0.7681(2) 0.52581(9) 0.0296(5) Uani 1 1 d . . . . .
C44_2 C 0.90684(10) 0.8646(2) 0.49884(9) 0.0268(5) Uani 1 1 d . . . . .
C45_2 C 0.89470(10) 0.86789(19) 0.44607(9) 0.0262(5) Uani 1 1 d . . . . .
C46_2 C 0.86990(10) 0.7761(2) 0.41631(9) 0.0275(5) Uani 1 1 d . . . . .
C47_2 C 0.68060(13) 0.7418(2) 0.40934(10) 0.0381(6) Uani 1 1 d . . . . .
H47A_2 H 0.719167 0.712931 0.421023 0.057 Uiso 1 1 calc R U . . .
H47B_2 H 0.655761 0.720733 0.432345 0.057 Uiso 1 1 calc R U . . .
H47C_2 H 0.682840 0.817970 0.408477 0.057 Uiso 1 1 calc R U . . .
C48_2 C 0.69736(13) 0.7272(2) 0.32197(11) 0.0420(7) Uani 1 1 d . . . . .
H48A_2 H 0.681683 0.701806 0.287925 0.063 Uiso 1 1 calc R U . . .
H48B_2 H 0.734516 0.693764 0.334798 0.063 Uiso 1 1 calc R U . . .
H48C_2 H 0.702567 0.802828 0.321134 0.063 Uiso 1 1 calc R U . . .
C49_2 C 0.53222(14) 0.2937(3) 0.27710(12) 0.0557(9) Uani 1 1 d . . . . .
H49A_2 H 0.509721 0.260113 0.247077 0.084 Uiso 1 1 calc R U . . .
H49B_2 H 0.506203 0.328149 0.295744 0.084 Uiso 1 1 calc R U . . .
H49C_2 H 0.554950 0.241091 0.298546 0.084 Uiso 1 1 calc R U . . .
C50_2 C 0.53463(16) 0.4538(3) 0.22727(12) 0.0606(10) Uani 1 1 d . . . . .
H50A_2 H 0.558950 0.503925 0.214040 0.091 Uiso 1 1 calc R U . . .
H50B_2 H 0.510441 0.490898 0.246789 0.091 Uiso 1 1 calc R U . . .
H50C_2 H 0.510181 0.417009 0.199280 0.091 Uiso 1 1 calc R U . . .
C55_2 C 0.92716(11) 0.9535(2) 0.52604(10) 0.0325(6) Uani 1 1 d . . . . .
H55_2 H 0.935224 0.951622 0.561750 0.039 Uiso 1 1 calc R U . . .
C56_2 C 0.93568(11) 1.0446(2) 0.50127(10) 0.0352(6) Uani 1 1 d . . . . .
H56_2 H 0.949136 1.105242 0.520002 0.042 Uiso 1 1 calc R U . . .
C57_2 C 0.92459(11) 1.0474(2) 0.44914(10) 0.0330(6) Uani 1 1 d . . . . .
H57_2 H 0.930981 1.109731 0.432257 0.040 Uiso 1 1 calc R U . . .
C58_2 C 0.90429(11) 0.9598(2) 0.42169(9) 0.0299(5) Uani 1 1 d . . . . .
H58_2 H 0.896825 0.962142 0.385995 0.036 Uiso 1 1 calc R U . . .
Cl1_4 Cl 0.48197(4) 0.36223(7) 0.56750(3) 0.0556(2) Uani 1 1 d . . . . .
C1_4 C 0.48927(13) 0.4799(2) 0.60125(12) 0.0430(7) Uani 1 1 d . . . . .
H1A_4 H 0.452280 0.497822 0.610613 0.052 Uiso 1 1 calc R U . . .
H1B_4 H 0.499212 0.536538 0.579774 0.052 Uiso 1 1 calc R U . . .
Cl2_4 Cl 0.54314(4) 0.46928(8) 0.65586(4) 0.0677(3) Uani 1 1 d . . . . .
Cl1_5 Cl 0.29767(4) 0.37388(7) 0.45824(4) 0.0636(3) Uani 1 1 d . . . . .
C1_5 C 0.36838(16) 0.3992(3) 0.45190(17) 0.0700(12) Uani 1 1 d . . . . .
H1A_5 H 0.394710 0.349520 0.472920 0.084 Uiso 1 1 calc R U . . .
H1B_5 H 0.371474 0.388437 0.416447 0.084 Uiso 1 1 calc R U . . .
Cl2_5 Cl 0.38918(4) 0.52569(7) 0.46981(4) 0.0597(2) Uani 1 1 d . . . . .
C1_10 C 0.75414(11) 0.3546(2) 0.67758(9) 0.0319(5) Uani 0.451(5) 1 d D U P A 1
C2_10 C 0.7367(3) 0.4691(5) 0.6824(2) 0.0412(15) Uani 0.451(5) 1 d D U P A 1
H2A_10 H 0.721318 0.497574 0.648926 0.062 Uiso 0.451(5) 1 calc R U P A 1
H2B_10 H 0.770480 0.509497 0.698438 0.062 Uiso 0.451(5) 1 calc R U P A 1
H2C_10 H 0.707309 0.473093 0.702977 0.062 Uiso 0.451(5) 1 calc R U P A 1
C3_10 C 0.6987(3) 0.2955(6) 0.6497(2) 0.0456(18) Uani 0.451(5) 1 d D U P A 1
H3A_10 H 0.684652 0.327674 0.616763 0.068 Uiso 0.451(5) 1 calc R U P A 1
H3B_10 H 0.668881 0.299749 0.669801 0.068 Uiso 0.451(5) 1 calc R U P A 1
H3C_10 H 0.708100 0.222254 0.645091 0.068 Uiso 0.451(5) 1 calc R U P A 1
C4_10 C 0.7744(3) 0.3053(6) 0.7275(2) 0.0496(19) Uani 0.451(5) 1 d D U P A 1
H4A_10 H 0.786894 0.233857 0.722953 0.074 Uiso 0.451(5) 1 calc R U P A 1
H4B_10 H 0.742895 0.304143 0.745953 0.074 Uiso 0.451(5) 1 calc R U P A 1
H4C_10 H 0.806605 0.345382 0.746615 0.074 Uiso 0.451(5) 1 calc R U P A 1
C1_11 C 0.75414(11) 0.3546(2) 0.67758(9) 0.0319(5) Uani 0.549(5) 1 d D U P A 2
C2_11 C 0.6954(2) 0.3900(4) 0.65317(19) 0.0376(13) Uani 0.549(5) 1 d D U P A 2
H2A_11 H 0.697282 0.461594 0.641148 0.056 Uiso 0.549(5) 1 calc R U P A 2
H2B_11 H 0.670229 0.387285 0.677616 0.056 Uiso 0.549(5) 1 calc R U P A 2
H2C_11 H 0.680116 0.344279 0.624699 0.056 Uiso 0.549(5) 1 calc R U P A 2
C3_11 C 0.7512(2) 0.2411(4) 0.6967(2) 0.0433(14) Uani 0.549(5) 1 d D U P A 2
H3A_11 H 0.736238 0.195239 0.668268 0.065 Uiso 0.549(5) 1 calc R U P A 2
H3B_11 H 0.725675 0.238488 0.720929 0.065 Uiso 0.549(5) 1 calc R U P A 2
H3C_11 H 0.789749 0.218135 0.713125 0.065 Uiso 0.549(5) 1 calc R U P A 2
C4_11 C 0.7764(2) 0.4248(5) 0.72499(19) 0.0441(14) Uani 0.549(5) 1 d D U P A 2
H4A_11 H 0.783446 0.495475 0.714081 0.066 Uiso 0.549(5) 1 calc R U P A 2
H4B_11 H 0.812137 0.395613 0.744435 0.066 Uiso 0.549(5) 1 calc R U P A 2
H4C_11 H 0.747325 0.426958 0.745981 0.066 Uiso 0.549(5) 1 calc R U P A 2
C1_12 C 0.95819(11) 0.2884(2) 0.65383(10) 0.0349(6) Uani 0.653(6) 1 d D U P B 1
C2_12 C 0.9667(2) 0.2413(5) 0.70456(16) 0.0512(16) Uani 0.653(6) 1 d D U P B 1
H2A_12 H 0.942408 0.179253 0.703401 0.077 Uiso 0.653(6) 1 calc R U P B 1
H2B_12 H 0.956125 0.291880 0.728167 0.077 Uiso 0.653(6) 1 calc R U P B 1
H2C_12 H 1.007086 0.221580 0.715695 0.077 Uiso 0.653(6) 1 calc R U P B 1
C3_12 C 0.99974(18) 0.3867(4) 0.6576(2) 0.0491(14) Uani 0.653(6) 1 d D U P B 1
H3A_12 H 0.994760 0.420465 0.624621 0.074 Uiso 0.653(6) 1 calc R U P B 1
H3B_12 H 1.039709 0.363912 0.668265 0.074 Uiso 0.653(6) 1 calc R U P B 1
H3C_12 H 0.990299 0.436191 0.682172 0.074 Uiso 0.653(6) 1 calc R U P B 1
C4_12 C 0.9783(2) 0.2146(4) 0.61669(17) 0.0332(11) Uani 0.653(6) 1 d D U P B 1
H4A_12 H 0.976587 0.250435 0.584568 0.050 Uiso 0.653(6) 1 calc R U P B 1
H4B_12 H 0.953288 0.153174 0.611431 0.050 Uiso 0.653(6) 1 calc R U P B 1
H4C_12 H 1.017925 0.192746 0.630271 0.050 Uiso 0.653(6) 1 calc R U P B 1
C1_13 C 0.95819(11) 0.2884(2) 0.65383(10) 0.0349(6) Uani 0.347(6) 1 d D U P B 2
C2_13 C 0.9931(5) 0.2667(11) 0.6159(4) 0.051(3) Uani 0.347(6) 1 d D U P B 2
H2A_13 H 0.971988 0.219829 0.590243 0.077 Uiso 0.347(6) 1 calc R U P B 2
H2B_13 H 1.029335 0.233873 0.632222 0.077 Uiso 0.347(6) 1 calc R U P B 2
H2C_13 H 1.001274 0.332160 0.600147 0.077 Uiso 0.347(6) 1 calc R U P B 2
C3_13 C 0.9501(4) 0.1787(7) 0.6820(4) 0.050(3) Uani 0.347(6) 1 d D U P B 2
H3A_13 H 0.933535 0.126431 0.656943 0.076 Uiso 0.347(6) 1 calc R U P B 2
H3B_13 H 0.924388 0.189339 0.705598 0.076 Uiso 0.347(6) 1 calc R U P B 2
H3C_13 H 0.987593 0.154371 0.700448 0.076 Uiso 0.347(6) 1 calc R U P B 2
C4_13 C 0.9863(3) 0.3576(6) 0.6964(3) 0.034(2) Uani 0.347(6) 1 d D U P B 2
H4A_13 H 0.989191 0.428533 0.683900 0.051 Uiso 0.347(6) 1 calc R U P B 2
H4B_13 H 1.024845 0.331146 0.710678 0.051 Uiso 0.347(6) 1 calc R U P B 2
H4C_13 H 0.963167 0.358120 0.722516 0.051 Uiso 0.347(6) 1 calc R U P B 2
Cl1_14 Cl 1.08152(3) 0.83100(7) 0.67641(3) 0.04922(19) Uani 1 1 d D U . . .
Cl2_14 Cl 0.97447(4) 0.93974(8) 0.67498(3) 0.0600(2) Uani 1 1 d D U . . .
C1_14 C 1.00617(12) 0.8206(3) 0.66434(12) 0.0498(8) Uani 1 1 d D U . . .
H1A_14 H 0.992137 0.798901 0.629004 0.060 Uiso 1 1 calc R U . . .
H1B_14 H 0.994780 0.766491 0.686409 0.060 Uiso 1 1 calc R U . . .
Cl1_15 Cl 0.76186(8) 0.99195(15) 0.35911(12) 0.1113(10) Uani 0.747(3) 1 d D U P
C 1
Cl2_15 Cl 0.64620(5) 1.05603(9) 0.31438(5) 0.0571(4) Uani 0.747(3) 1 d D U P C
1
C1_15 C 0.7114(2) 1.0915(4) 0.3535(2) 0.0737(14) Uani 0.747(3) 1 d D U P C 1
H1A_15 H 0.726797 1.154124 0.339552 0.088 Uiso 0.747(3) 1 calc R U P C 1
H1B_15 H 0.704488 1.109355 0.387213 0.088 Uiso 0.747(3) 1 calc R U P C 1
Cl1_16 Cl 0.7684(3) 1.0184(6) 0.3227(3) 0.0701(17) Uani 0.171(3) 1 d D U P D 2
Cl2_16 Cl 0.7006(2) 1.0493(4) 0.4008(2) 0.0578(16) Uani 0.171(3) 1 d D U P D 2
C1_16 C 0.7622(10) 0.992(3) 0.3858(6) 0.079(3) Uani 0.171(3) 1 d D U P D 2
H1A_16 H 0.760544 0.915468 0.390509 0.094 Uiso 0.171(3) 1 calc R U P D 2
H1B_16 H 0.796756 1.018325 0.409016 0.094 Uiso 0.171(3) 1 calc R U P D 2


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
P1_1 C7_1 1.789(2) . ?
P1_1 C13_1 1.792(2) . ?
P1_1 C1_1 1.795(2) . ?
P1_1 C19_1 1.795(2) . ?
C1_1 C6_1 1.393(4) . ?
C1_1 C2_1 1.401(3) . ?
C2_1 C3_1 1.385(4) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.384(4) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.387(4) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.393(4) . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
C7_1 C12_1 1.393(3) . ?
C7_1 C8_1 1.399(3) . ?
C8_1 C9_1 1.382(4) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.388(4) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.383(4) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.382(4) . ?
C11_1 H11_1 0.9500 . ?
C12_1 H12_1 0.9500 . ?
C13_1 C18_1 1.393(4) . ?
C13_1 C14_1 1.400(3) . ?
C14_1 C15_1 1.385(4) . ?
C14_1 H14_1 0.9500 . ?
C15_1 C16_1 1.384(4) . ?
C15_1 H15_1 0.9500 . ?
C16_1 C17_1 1.388(4) . ?
C16_1 H16_1 0.9500 . ?
C17_1 C18_1 1.385(4) . ?
C17_1 H17_1 0.9500 . ?
C18_1 H18_1 0.9500 . ?
C19_1 C20_1 1.384(4) . ?
C19_1 C24_1 1.396(4) . ?
C20_1 C21_1 1.394(4) . ?
C20_1 H20_1 0.9500 . ?
C21_1 C22_1 1.387(4) . ?
C21_1 H21_1 0.9500 . ?
C22_1 C23_1 1.377(4) . ?
C22_1 H22_1 0.9500 . ?
C23_1 C24_1 1.384(4) . ?
C23_1 H23_1 0.9500 . ?
C24_1 H24_1 0.9500 . ?
Cl1_2 Si1_2 2.1164(10) . ?
Si1_2 O1_2 1.7478(18) . ?
Si1_2 O4_2 1.7481(18) . ?
Si1_2 N2_2 1.775(2) . ?
Si1_2 N1_2 1.781(2) . ?
O1_2 C12_2 1.338(3) . ?
N1_2 C13_2 1.384(3) . ?
N1_2 C17_2 1.435(3) . ?
C1_2 C2_2 1.395(3) . ?
C1_2 C6_2 1.400(3) . ?
C1_2 C10_2 1.488(4) . ?
O2_2 C7_2 1.225(3) . ?
N2_2 C15_2 1.380(3) . ?
N2_2 C23_2 1.442(3) . ?
C2_2 C3_2 1.380(4) . ?
C2_2 H2_2 0.9500 . ?
O3_2 C10_2 1.225(3) . ?
C3_2 C4_2 1.396(4) . ?
C3_2 H3_2 0.9500 . ?
O4_2 C16_2 1.338(3) . ?
C4_2 C5_2 1.381(4) . ?
C4_2 H4_2 0.9500 . ?
O5_2 C43_2 1.232(3) . ?
C5_2 C6_2 1.394(4) . ?
C5_2 H5_2 0.9500 . ?
O6_2 C46_2 1.231(3) . ?
C6_2 C7_2 1.491(3) . ?
C7_2 C8_2 1.477(3) . ?
C8_2 C11_2 1.397(3) . ?
C8_2 C9_2 1.408(3) . ?
C9_2 C14_2 1.395(3) . ?
C9_2 C10_2 1.479(3) . ?
C11_2 C12_2 1.373(3) . ?
C11_2 H11_2 0.9500 . ?
C12_2 C13_2 1.422(3) . ?
C13_2 C14_2 1.382(3) . ?
C14_2 H14_2 0.9500 . ?
C15_2 C29_2 1.383(3) . ?
C15_2 C16_2 1.422(3) . ?
C16_2 C32_2 1.370(3) . ?
C17_2 C18_2 1.391(4) . ?
C17_2 C22_2 1.392(3) . ?
C18_2 C19_2 1.395(3) . ?
C18_2 H18_2 0.9500 . ?
C19_2 C20_2 1.400(3) . ?
C19_2 C33_2 1.534(4) . ?
C20_2 C21_2 1.389(4) . ?
C20_2 H20_2 0.9500 . ?
C21_2 C22_2 1.402(3) . ?
C21_2 C35_2 1.538(3) . ?
C22_2 H22_2 0.9500 . ?
C23_2 C28_2 1.385(3) . ?
C23_2 C24_2 1.391(3) . ?
C24_2 C25_2 1.399(3) . ?
C24_2 H24_2 0.9500 . ?
C25_2 C26_2 1.387(4) . ?
C25_2 C1_13 1.537(3) . ?
C25_2 C1_12 1.537(3) . ?
C26_2 C27_2 1.396(3) . ?
C26_2 H26_2 0.9500 . ?
C27_2 C28_2 1.397(3) . ?
C27_2 C1_11 1.531(3) . ?
C27_2 C1_10 1.531(3) . ?
C28_2 H28_2 0.9500 . ?
C29_2 C30_2 1.401(3) . ?
C29_2 H29_2 0.9500 . ?
C30_2 C31_2 1.410(3) . ?
C30_2 C43_2 1.471(3) . ?
C31_2 C32_2 1.402(3) . ?
C31_2 C46_2 1.472(3) . ?
C32_2 H32_2 0.9500 . ?
C33_2 C47_2 1.532(4) . ?
C33_2 C48_2 1.534(4) . ?
C33_2 C34_2 1.534(4) . ?
C34_2 H34A_2 0.9800 . ?
C34_2 H34B_2 0.9800 . ?
C34_2 H34C_2 0.9800 . ?
C35_2 C36_2 1.509(4) . ?
C35_2 C50_2 1.535(4) . ?
C35_2 C49_2 1.538(4) . ?
C36_2 H36A_2 0.9800 . ?
C36_2 H36B_2 0.9800 . ?
C36_2 H36C_2 0.9800 . ?
C43_2 C44_2 1.481(4) . ?
C44_2 C55_2 1.391(4) . ?
C44_2 C45_2 1.404(3) . ?
C45_2 C58_2 1.394(4) . ?
C45_2 C46_2 1.482(3) . ?
C47_2 H47A_2 0.9800 . ?
C47_2 H47B_2 0.9800 . ?
C47_2 H47C_2 0.9800 . ?
C48_2 H48A_2 0.9800 . ?
C48_2 H48B_2 0.9800 . ?
C48_2 H48C_2 0.9800 . ?
C49_2 H49A_2 0.9800 . ?
C49_2 H49B_2 0.9800 . ?
C49_2 H49C_2 0.9800 . ?
C50_2 H50A_2 0.9800 . ?
C50_2 H50B_2 0.9800 . ?
C50_2 H50C_2 0.9800 . ?
C55_2 C56_2 1.384(4) . ?
C55_2 H55_2 0.9500 . ?
C56_2 C57_2 1.387(4) . ?
C56_2 H56_2 0.9500 . ?
C57_2 C58_2 1.381(4) . ?
C57_2 H57_2 0.9500 . ?
C58_2 H58_2 0.9500 . ?
Cl1_4 C1_4 1.758(3) . ?
C1_4 Cl2_4 1.758(3) . ?
C1_4 H1A_4 0.9900 . ?
C1_4 H1B_4 0.9900 . ?
Cl1_5 C1_5 1.754(4) . ?
C1_5 Cl2_5 1.738(4) . ?
C1_5 H1A_5 0.9900 . ?
C1_5 H1B_5 0.9900 . ?
C1_10 C4_10 1.486(6) . ?
C1_10 C2_10 1.541(6) . ?
C1_10 C3_10 1.575(6) . ?
C2_10 H2A_10 0.9800 . ?
C2_10 H2B_10 0.9800 . ?
C2_10 H2C_10 0.9800 . ?
C3_10 H3A_10 0.9800 . ?
C3_10 H3B_10 0.9800 . ?
C3_10 H3C_10 0.9800 . ?
C4_10 H4A_10 0.9800 . ?
C4_10 H4B_10 0.9800 . ?
C4_10 H4C_10 0.9800 . ?
C1_11 C2_11 1.490(5) . ?
C1_11 C3_11 1.553(5) . ?
C1_11 C4_11 1.573(5) . ?
C2_11 H2A_11 0.9800 . ?
C2_11 H2B_11 0.9800 . ?
C2_11 H2C_11 0.9800 . ?
C3_11 H3A_11 0.9800 . ?
C3_11 H3B_11 0.9800 . ?
C3_11 H3C_11 0.9800 . ?
C4_11 H4A_11 0.9800 . ?
C4_11 H4B_11 0.9800 . ?
C4_11 H4C_11 0.9800 . ?
C1_12 C2_12 1.480(5) . ?
C1_12 C4_12 1.529(5) . ?
C1_12 C3_12 1.593(5) . ?
C2_12 H2A_12 0.9800 . ?
C2_12 H2B_12 0.9800 . ?
C2_12 H2C_12 0.9800 . ?
C3_12 H3A_12 0.9800 . ?
C3_12 H3B_12 0.9800 . ?
C3_12 H3C_12 0.9800 . ?
C4_12 H4A_12 0.9800 . ?
C4_12 H4B_12 0.9800 . ?
C4_12 H4C_12 0.9800 . ?
C1_13 C2_13 1.473(9) . ?
C1_13 C4_13 1.504(7) . ?
C1_13 C3_13 1.633(8) . ?
C2_13 H2A_13 0.9800 . ?
C2_13 H2B_13 0.9800 . ?
C2_13 H2C_13 0.9800 . ?
C3_13 H3A_13 0.9800 . ?
C3_13 H3B_13 0.9800 . ?
C3_13 H3C_13 0.9800 . ?
C4_13 H4A_13 0.9800 . ?
C4_13 H4B_13 0.9800 . ?
C4_13 H4C_13 0.9800 . ?
Cl1_14 C1_14 1.759(3) . ?
Cl2_14 C1_14 1.755(3) . ?
C1_14 H1A_14 0.9900 . ?
C1_14 H1B_14 0.9900 . ?
Cl1_15 C1_15 1.738(5) . ?
Cl2_15 C1_15 1.752(4) . ?
C1_15 H1A_15 0.9900 . ?
C1_15 H1B_15 0.9900 . ?
Cl1_16 C1_16 1.782(9) . ?
Cl2_16 C1_16 1.760(9) . ?
C1_16 H1A_16 0.9900 . ?
C1_16 H1B_16 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
C7_1 P1_1 C13_1 107.96(11) . . ?
C7_1 P1_1 C1_1 110.51(12) . . ?
C13_1 P1_1 C1_1 112.87(11) . . ?
C7_1 P1_1 C19_1 110.34(12) . . ?
C13_1 P1_1 C19_1 108.25(12) . . ?
C1_1 P1_1 C19_1 106.90(11) . . ?
C6_1 C1_1 C2_1 120.1(2) . . ?
C6_1 C1_1 P1_1 121.68(19) . . ?
C2_1 C1_1 P1_1 118.15(19) . . ?
C3_1 C2_1 C1_1 119.6(2) . . ?
C3_1 C2_1 H2_1 120.2 . . ?
C1_1 C2_1 H2_1 120.2 . . ?
C4_1 C3_1 C2_1 120.4(2) . . ?
C4_1 C3_1 H3_1 119.8 . . ?
C2_1 C3_1 H3_1 119.8 . . ?
C3_1 C4_1 C5_1 120.3(2) . . ?
C3_1 C4_1 H4_1 119.8 . . ?
C5_1 C4_1 H4_1 119.8 . . ?
C4_1 C5_1 C6_1 120.1(3) . . ?
C4_1 C5_1 H5_1 120.0 . . ?
C6_1 C5_1 H5_1 120.0 . . ?
C5_1 C6_1 C1_1 119.6(2) . . ?
C5_1 C6_1 H6_1 120.2 . . ?
C1_1 C6_1 H6_1 120.2 . . ?
C12_1 C7_1 C8_1 119.9(2) . . ?
C12_1 C7_1 P1_1 118.87(19) . . ?
C8_1 C7_1 P1_1 121.22(18) . . ?
C9_1 C8_1 C7_1 119.7(2) . . ?
C9_1 C8_1 H8_1 120.2 . . ?
C7_1 C8_1 H8_1 120.2 . . ?
C8_1 C9_1 C10_1 120.3(2) . . ?
C8_1 C9_1 H9_1 119.8 . . ?
C10_1 C9_1 H9_1 119.8 . . ?
C11_1 C10_1 C9_1 119.9(2) . . ?
C11_1 C10_1 H10_1 120.1 . . ?
C9_1 C10_1 H10_1 120.1 . . ?
C12_1 C11_1 C10_1 120.5(2) . . ?
C12_1 C11_1 H11_1 119.7 . . ?
C10_1 C11_1 H11_1 119.7 . . ?
C11_1 C12_1 C7_1 119.7(2) . . ?
C11_1 C12_1 H12_1 120.1 . . ?
C7_1 C12_1 H12_1 120.1 . . ?
C18_1 C13_1 C14_1 120.2(2) . . ?
C18_1 C13_1 P1_1 121.04(18) . . ?
C14_1 C13_1 P1_1 118.48(19) . . ?
C15_1 C14_1 C13_1 119.5(2) . . ?
C15_1 C14_1 H14_1 120.2 . . ?
C13_1 C14_1 H14_1 120.2 . . ?
C16_1 C15_1 C14_1 120.2(2) . . ?
C16_1 C15_1 H15_1 119.9 . . ?
C14_1 C15_1 H15_1 119.9 . . ?
C15_1 C16_1 C17_1 120.3(2) . . ?
C15_1 C16_1 H16_1 119.9 . . ?
C17_1 C16_1 H16_1 119.9 . . ?
C18_1 C17_1 C16_1 120.2(3) . . ?
C18_1 C17_1 H17_1 119.9 . . ?
C16_1 C17_1 H17_1 119.9 . . ?
C17_1 C18_1 C13_1 119.5(2) . . ?
C17_1 C18_1 H18_1 120.2 . . ?
C13_1 C18_1 H18_1 120.2 . . ?
C20_1 C19_1 C24_1 120.8(2) . . ?
C20_1 C19_1 P1_1 120.7(2) . . ?
C24_1 C19_1 P1_1 118.4(2) . . ?
C19_1 C20_1 C21_1 119.6(3) . . ?
C19_1 C20_1 H20_1 120.2 . . ?
C21_1 C20_1 H20_1 120.2 . . ?
C22_1 C21_1 C20_1 119.4(3) . . ?
C22_1 C21_1 H21_1 120.3 . . ?
C20_1 C21_1 H21_1 120.3 . . ?
C23_1 C22_1 C21_1 120.7(3) . . ?
C23_1 C22_1 H22_1 119.6 . . ?
C21_1 C22_1 H22_1 119.6 . . ?
C22_1 C23_1 C24_1 120.5(3) . . ?
C22_1 C23_1 H23_1 119.7 . . ?
C24_1 C23_1 H23_1 119.7 . . ?
C23_1 C24_1 C19_1 118.9(3) . . ?
C23_1 C24_1 H24_1 120.5 . . ?
C19_1 C24_1 H24_1 120.5 . . ?
O1_2 Si1_2 O4_2 177.74(9) . . ?
O1_2 Si1_2 N2_2 91.57(9) . . ?
O4_2 Si1_2 N2_2 87.56(9) . . ?
O1_2 Si1_2 N1_2 87.51(9) . . ?
O4_2 Si1_2 N1_2 91.38(9) . . ?
N2_2 Si1_2 N1_2 128.16(10) . . ?
O1_2 Si1_2 Cl1_2 91.53(7) . . ?
O4_2 Si1_2 Cl1_2 90.74(6) . . ?
N2_2 Si1_2 Cl1_2 115.39(7) . . ?
N1_2 Si1_2 Cl1_2 116.45(8) . . ?
C12_2 O1_2 Si1_2 114.96(15) . . ?
C13_2 N1_2 C17_2 118.25(19) . . ?
C13_2 N1_2 Si1_2 113.43(15) . . ?
C17_2 N1_2 Si1_2 128.18(16) . . ?
C2_2 C1_2 C6_2 119.5(2) . . ?
C2_2 C1_2 C10_2 119.7(2) . . ?
C6_2 C1_2 C10_2 120.8(2) . . ?
C15_2 N2_2 C23_2 119.24(19) . . ?
C15_2 N2_2 Si1_2 113.50(15) . . ?
C23_2 N2_2 Si1_2 127.05(16) . . ?
C3_2 C2_2 C1_2 120.4(2) . . ?
C3_2 C2_2 H2_2 119.8 . . ?
C1_2 C2_2 H2_2 119.8 . . ?
C2_2 C3_2 C4_2 120.2(2) . . ?
C2_2 C3_2 H3_2 119.9 . . ?
C4_2 C3_2 H3_2 119.9 . . ?
C16_2 O4_2 Si1_2 114.72(14) . . ?
C5_2 C4_2 C3_2 119.8(3) . . ?
C5_2 C4_2 H4_2 120.1 . . ?
C3_2 C4_2 H4_2 120.1 . . ?
C4_2 C5_2 C6_2 120.5(2) . . ?
C4_2 C5_2 H5_2 119.8 . . ?
C6_2 C5_2 H5_2 119.8 . . ?
C5_2 C6_2 C1_2 119.6(2) . . ?
C5_2 C6_2 C7_2 119.4(2) . . ?
C1_2 C6_2 C7_2 121.0(2) . . ?
O2_2 C7_2 C8_2 121.7(2) . . ?
O2_2 C7_2 C6_2 120.4(2) . . ?
C8_2 C7_2 C6_2 117.9(2) . . ?
C11_2 C8_2 C9_2 119.7(2) . . ?
C11_2 C8_2 C7_2 119.1(2) . . ?
C9_2 C8_2 C7_2 121.1(2) . . ?
C14_2 C9_2 C8_2 120.9(2) . . ?
C14_2 C9_2 C10_2 118.3(2) . . ?
C8_2 C9_2 C10_2 120.8(2) . . ?
O3_2 C10_2 C9_2 121.5(2) . . ?
O3_2 C10_2 C1_2 120.5(2) . . ?
C9_2 C10_2 C1_2 118.0(2) . . ?
C12_2 C11_2 C8_2 119.1(2) . . ?
C12_2 C11_2 H11_2 120.4 . . ?
C8_2 C11_2 H11_2 120.4 . . ?
O1_2 C12_2 C11_2 125.1(2) . . ?
O1_2 C12_2 C13_2 113.3(2) . . ?
C11_2 C12_2 C13_2 121.5(2) . . ?
C14_2 C13_2 N1_2 130.0(2) . . ?
C14_2 C13_2 C12_2 119.3(2) . . ?
N1_2 C13_2 C12_2 110.7(2) . . ?
C13_2 C14_2 C9_2 119.4(2) . . ?
C13_2 C14_2 H14_2 120.3 . . ?
C9_2 C14_2 H14_2 120.3 . . ?
N2_2 C15_2 C29_2 129.8(2) . . ?
N2_2 C15_2 C16_2 110.6(2) . . ?
C29_2 C15_2 C16_2 119.5(2) . . ?
O4_2 C16_2 C32_2 125.3(2) . . ?
O4_2 C16_2 C15_2 113.3(2) . . ?
C32_2 C16_2 C15_2 121.4(2) . . ?
C18_2 C17_2 C22_2 120.3(2) . . ?
C18_2 C17_2 N1_2 119.9(2) . . ?
C22_2 C17_2 N1_2 119.8(2) . . ?
C17_2 C18_2 C19_2 120.5(2) . . ?
C17_2 C18_2 H18_2 119.7 . . ?
C19_2 C18_2 H18_2 119.7 . . ?
C18_2 C19_2 C20_2 118.1(2) . . ?
C18_2 C19_2 C33_2 122.1(2) . . ?
C20_2 C19_2 C33_2 119.8(2) . . ?
C21_2 C20_2 C19_2 122.5(2) . . ?
C21_2 C20_2 H20_2 118.8 . . ?
C19_2 C20_2 H20_2 118.8 . . ?
C20_2 C21_2 C22_2 118.1(2) . . ?
C20_2 C21_2 C35_2 122.2(2) . . ?
C22_2 C21_2 C35_2 119.8(2) . . ?
C17_2 C22_2 C21_2 120.4(2) . . ?
C17_2 C22_2 H22_2 119.8 . . ?
C21_2 C22_2 H22_2 119.8 . . ?
C28_2 C23_2 C24_2 120.5(2) . . ?
C28_2 C23_2 N2_2 120.2(2) . . ?
C24_2 C23_2 N2_2 119.2(2) . . ?
C23_2 C24_2 C25_2 120.3(2) . . ?
C23_2 C24_2 H24_2 119.9 . . ?
C25_2 C24_2 H24_2 119.9 . . ?
C26_2 C25_2 C24_2 118.2(2) . . ?
C26_2 C25_2 C1_13 121.4(2) . . ?
C24_2 C25_2 C1_13 120.4(2) . . ?
C26_2 C25_2 C1_12 121.4(2) . . ?
C24_2 C25_2 C1_12 120.4(2) . . ?
C25_2 C26_2 C27_2 122.5(2) . . ?
C25_2 C26_2 H26_2 118.7 . . ?
C27_2 C26_2 H26_2 118.7 . . ?
C26_2 C27_2 C28_2 118.0(2) . . ?
C26_2 C27_2 C1_11 120.7(2) . . ?
C28_2 C27_2 C1_11 121.3(2) . . ?
C26_2 C27_2 C1_10 120.7(2) . . ?
C28_2 C27_2 C1_10 121.3(2) . . ?
C23_2 C28_2 C27_2 120.4(2) . . ?
C23_2 C28_2 H28_2 119.8 . . ?
C27_2 C28_2 H28_2 119.8 . . ?
C15_2 C29_2 C30_2 119.4(2) . . ?
C15_2 C29_2 H29_2 120.3 . . ?
C30_2 C29_2 H29_2 120.3 . . ?
C29_2 C30_2 C31_2 120.5(2) . . ?
C29_2 C30_2 C43_2 119.1(2) . . ?
C31_2 C30_2 C43_2 120.4(2) . . ?
C32_2 C31_2 C30_2 119.8(2) . . ?
C32_2 C31_2 C46_2 119.1(2) . . ?
C30_2 C31_2 C46_2 121.1(2) . . ?
C16_2 C32_2 C31_2 119.2(2) . . ?
C16_2 C32_2 H32_2 120.4 . . ?
C31_2 C32_2 H32_2 120.4 . . ?
C47_2 C33_2 C48_2 108.7(2) . . ?
C47_2 C33_2 C19_2 112.4(2) . . ?
C48_2 C33_2 C19_2 108.0(2) . . ?
C47_2 C33_2 C34_2 108.0(2) . . ?
C48_2 C33_2 C34_2 108.6(2) . . ?
C19_2 C33_2 C34_2 111.0(2) . . ?
C33_2 C34_2 H34A_2 109.5 . . ?
C33_2 C34_2 H34B_2 109.5 . . ?
H34A_2 C34_2 H34B_2 109.5 . . ?
C33_2 C34_2 H34C_2 109.5 . . ?
H34A_2 C34_2 H34C_2 109.5 . . ?
H34B_2 C34_2 H34C_2 109.5 . . ?
C36_2 C35_2 C50_2 108.9(3) . . ?
C36_2 C35_2 C21_2 109.2(2) . . ?
C50_2 C35_2 C21_2 111.9(3) . . ?
C36_2 C35_2 C49_2 110.6(3) . . ?
C50_2 C35_2 C49_2 106.8(3) . . ?
C21_2 C35_2 C49_2 109.5(2) . . ?
C35_2 C36_2 H36A_2 109.5 . . ?
C35_2 C36_2 H36B_2 109.5 . . ?
H36A_2 C36_2 H36B_2 109.5 . . ?
C35_2 C36_2 H36C_2 109.5 . . ?
H36A_2 C36_2 H36C_2 109.5 . . ?
H36B_2 C36_2 H36C_2 109.5 . . ?
O5_2 C43_2 C30_2 121.0(2) . . ?
O5_2 C43_2 C44_2 120.4(2) . . ?
C30_2 C43_2 C44_2 118.6(2) . . ?
C55_2 C44_2 C45_2 119.7(2) . . ?
C55_2 C44_2 C43_2 119.7(2) . . ?
C45_2 C44_2 C43_2 120.6(2) . . ?
C58_2 C45_2 C44_2 119.4(2) . . ?
C58_2 C45_2 C46_2 119.9(2) . . ?
C44_2 C45_2 C46_2 120.7(2) . . ?
O6_2 C46_2 C31_2 121.4(2) . . ?
O6_2 C46_2 C45_2 120.3(2) . . ?
C31_2 C46_2 C45_2 118.3(2) . . ?
C33_2 C47_2 H47A_2 109.5 . . ?
C33_2 C47_2 H47B_2 109.5 . . ?
H47A_2 C47_2 H47B_2 109.5 . . ?
C33_2 C47_2 H47C_2 109.5 . . ?
H47A_2 C47_2 H47C_2 109.5 . . ?
H47B_2 C47_2 H47C_2 109.5 . . ?
C33_2 C48_2 H48A_2 109.5 . . ?
C33_2 C48_2 H48B_2 109.5 . . ?
H48A_2 C48_2 H48B_2 109.5 . . ?
C33_2 C48_2 H48C_2 109.5 . . ?
H48A_2 C48_2 H48C_2 109.5 . . ?
H48B_2 C48_2 H48C_2 109.5 . . ?
C35_2 C49_2 H49A_2 109.5 . . ?
C35_2 C49_2 H49B_2 109.5 . . ?
H49A_2 C49_2 H49B_2 109.5 . . ?
C35_2 C49_2 H49C_2 109.5 . . ?
H49A_2 C49_2 H49C_2 109.5 . . ?
H49B_2 C49_2 H49C_2 109.5 . . ?
C35_2 C50_2 H50A_2 109.5 . . ?
C35_2 C50_2 H50B_2 109.5 . . ?
H50A_2 C50_2 H50B_2 109.5 . . ?
C35_2 C50_2 H50C_2 109.5 . . ?
H50A_2 C50_2 H50C_2 109.5 . . ?
H50B_2 C50_2 H50C_2 109.5 . . ?
C56_2 C55_2 C44_2 120.2(2) . . ?
C56_2 C55_2 H55_2 119.9 . . ?
C44_2 C55_2 H55_2 119.9 . . ?
C55_2 C56_2 C57_2 120.1(2) . . ?
C55_2 C56_2 H56_2 119.9 . . ?
C57_2 C56_2 H56_2 119.9 . . ?
C58_2 C57_2 C56_2 120.2(3) . . ?
C58_2 C57_2 H57_2 119.9 . . ?
C56_2 C57_2 H57_2 119.9 . . ?
C57_2 C58_2 C45_2 120.4(2) . . ?
C57_2 C58_2 H58_2 119.8 . . ?
C45_2 C58_2 H58_2 119.8 . . ?
Cl1_4 C1_4 Cl2_4 110.58(17) . . ?
Cl1_4 C1_4 H1A_4 109.5 . . ?
Cl2_4 C1_4 H1A_4 109.5 . . ?
Cl1_4 C1_4 H1B_4 109.5 . . ?
Cl2_4 C1_4 H1B_4 109.5 . . ?
H1A_4 C1_4 H1B_4 108.1 . . ?
Cl2_5 C1_5 Cl1_5 111.7(2) . . ?
Cl2_5 C1_5 H1A_5 109.3 . . ?
Cl1_5 C1_5 H1A_5 109.3 . . ?
Cl2_5 C1_5 H1B_5 109.3 . . ?
Cl1_5 C1_5 H1B_5 109.3 . . ?
H1A_5 C1_5 H1B_5 107.9 . . ?
C4_10 C1_10 C27_2 114.8(3) . . ?
C4_10 C1_10 C2_10 111.8(4) . . ?
C27_2 C1_10 C2_10 105.2(3) . . ?
C4_10 C1_10 C3_10 108.6(4) . . ?
C27_2 C1_10 C3_10 109.3(3) . . ?
C2_10 C1_10 C3_10 106.7(4) . . ?
C1_10 C2_10 H2A_10 109.5 . . ?
C1_10 C2_10 H2B_10 109.5 . . ?
H2A_10 C2_10 H2B_10 109.5 . . ?
C1_10 C2_10 H2C_10 109.5 . . ?
H2A_10 C2_10 H2C_10 109.5 . . ?
H2B_10 C2_10 H2C_10 109.5 . . ?
C1_10 C3_10 H3A_10 109.5 . . ?
C1_10 C3_10 H3B_10 109.5 . . ?
H3A_10 C3_10 H3B_10 109.5 . . ?
C1_10 C3_10 H3C_10 109.5 . . ?
H3A_10 C3_10 H3C_10 109.5 . . ?
H3B_10 C3_10 H3C_10 109.5 . . ?
C1_10 C4_10 H4A_10 109.5 . . ?
C1_10 C4_10 H4B_10 109.5 . . ?
H4A_10 C4_10 H4B_10 109.5 . . ?
C1_10 C4_10 H4C_10 109.5 . . ?
H4A_10 C4_10 H4C_10 109.5 . . ?
H4B_10 C4_10 H4C_10 109.5 . . ?
C2_11 C1_11 C27_2 115.1(3) . . ?
C2_11 C1_11 C3_11 109.5(3) . . ?
C27_2 C1_11 C3_11 107.6(3) . . ?
C2_11 C1_11 C4_11 108.6(3) . . ?
C27_2 C1_11 C4_11 108.8(3) . . ?
C3_11 C1_11 C4_11 107.1(4) . . ?
C1_11 C2_11 H2A_11 109.5 . . ?
C1_11 C2_11 H2B_11 109.5 . . ?
H2A_11 C2_11 H2B_11 109.5 . . ?
C1_11 C2_11 H2C_11 109.5 . . ?
H2A_11 C2_11 H2C_11 109.5 . . ?
H2B_11 C2_11 H2C_11 109.5 . . ?
C1_11 C3_11 H3A_11 109.5 . . ?
C1_11 C3_11 H3B_11 109.5 . . ?
H3A_11 C3_11 H3B_11 109.5 . . ?
C1_11 C3_11 H3C_11 109.5 . . ?
H3A_11 C3_11 H3C_11 109.5 . . ?
H3B_11 C3_11 H3C_11 109.5 . . ?
C1_11 C4_11 H4A_11 109.5 . . ?
C1_11 C4_11 H4B_11 109.5 . . ?
H4A_11 C4_11 H4B_11 109.5 . . ?
C1_11 C4_11 H4C_11 109.5 . . ?
H4A_11 C4_11 H4C_11 109.5 . . ?
H4B_11 C4_11 H4C_11 109.5 . . ?
C2_12 C1_12 C4_12 111.0(3) . . ?
C2_12 C1_12 C25_2 114.4(3) . . ?
C4_12 C1_12 C25_2 110.6(3) . . ?
C2_12 C1_12 C3_12 107.3(4) . . ?
C4_12 C1_12 C3_12 105.1(3) . . ?
C25_2 C1_12 C3_12 107.8(2) . . ?
C1_12 C2_12 H2A_12 109.5 . . ?
C1_12 C2_12 H2B_12 109.5 . . ?
H2A_12 C2_12 H2B_12 109.5 . . ?
C1_12 C2_12 H2C_12 109.5 . . ?
H2A_12 C2_12 H2C_12 109.5 . . ?
H2B_12 C2_12 H2C_12 109.5 . . ?
C1_12 C3_12 H3A_12 109.5 . . ?
C1_12 C3_12 H3B_12 109.5 . . ?
H3A_12 C3_12 H3B_12 109.5 . . ?
C1_12 C3_12 H3C_12 109.5 . . ?
H3A_12 C3_12 H3C_12 109.5 . . ?
H3B_12 C3_12 H3C_12 109.5 . . ?
C1_12 C4_12 H4A_12 109.5 . . ?
C1_12 C4_12 H4B_12 109.5 . . ?
H4A_12 C4_12 H4B_12 109.5 . . ?
C1_12 C4_12 H4C_12 109.5 . . ?
H4A_12 C4_12 H4C_12 109.5 . . ?
H4B_12 C4_12 H4C_12 109.5 . . ?
C2_13 C1_13 C4_13 115.0(6) . . ?
C2_13 C1_13 C25_2 115.4(4) . . ?
C4_13 C1_13 C25_2 109.9(3) . . ?
C2_13 C1_13 C3_13 107.5(6) . . ?
C4_13 C1_13 C3_13 103.0(5) . . ?
C25_2 C1_13 C3_13 104.6(4) . . ?
C1_13 C2_13 H2A_13 109.5 . . ?
C1_13 C2_13 H2B_13 109.5 . . ?
H2A_13 C2_13 H2B_13 109.5 . . ?
C1_13 C2_13 H2C_13 109.5 . . ?
H2A_13 C2_13 H2C_13 109.5 . . ?
H2B_13 C2_13 H2C_13 109.5 . . ?
C1_13 C3_13 H3A_13 109.5 . . ?
C1_13 C3_13 H3B_13 109.5 . . ?
H3A_13 C3_13 H3B_13 109.5 . . ?
C1_13 C3_13 H3C_13 109.5 . . ?
H3A_13 C3_13 H3C_13 109.5 . . ?
H3B_13 C3_13 H3C_13 109.5 . . ?
C1_13 C4_13 H4A_13 109.5 . . ?
C1_13 C4_13 H4B_13 109.5 . . ?
H4A_13 C4_13 H4B_13 109.5 . . ?
C1_13 C4_13 H4C_13 109.5 . . ?
H4A_13 C4_13 H4C_13 109.5 . . ?
H4B_13 C4_13 H4C_13 109.5 . . ?
Cl2_14 C1_14 Cl1_14 110.95(18) . . ?
Cl2_14 C1_14 H1A_14 109.4 . . ?
Cl1_14 C1_14 H1A_14 109.4 . . ?
Cl2_14 C1_14 H1B_14 109.4 . . ?
Cl1_14 C1_14 H1B_14 109.4 . . ?
H1A_14 C1_14 H1B_14 108.0 . . ?
Cl1_15 C1_15 Cl2_15 111.9(3) . . ?
Cl1_15 C1_15 H1A_15 109.2 . . ?
Cl2_15 C1_15 H1A_15 109.2 . . ?
Cl1_15 C1_15 H1B_15 109.2 . . ?
Cl2_15 C1_15 H1B_15 109.2 . . ?
H1A_15 C1_15 H1B_15 107.9 . . ?
Cl2_16 C1_16 Cl1_16 112.1(8) . . ?
Cl2_16 C1_16 H1A_16 109.2 . . ?
Cl1_16 C1_16 H1A_16 109.2 . . ?
Cl2_16 C1_16 H1B_16 109.2 . . ?
Cl1_16 C1_16 H1B_16 109.2 . . ?
H1A_16 C1_16 H1B_16 107.9 . . ?

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
C7_1 P1_1 C1_1 C6_1 -8.4(2) . . . . ?
C13_1 P1_1 C1_1 C6_1 112.6(2) . . . . ?
C19_1 P1_1 C1_1 C6_1 -128.5(2) . . . . ?
C7_1 P1_1 C1_1 C2_1 168.15(19) . . . . ?
C13_1 P1_1 C1_1 C2_1 -70.9(2) . . . . ?
C19_1 P1_1 C1_1 C2_1 48.0(2) . . . . ?
C6_1 C1_1 C2_1 C3_1 -1.1(4) . . . . ?
P1_1 C1_1 C2_1 C3_1 -177.67(19) . . . . ?
C1_1 C2_1 C3_1 C4_1 1.2(4) . . . . ?
C2_1 C3_1 C4_1 C5_1 -0.4(4) . . . . ?
C3_1 C4_1 C5_1 C6_1 -0.5(4) . . . . ?
C4_1 C5_1 C6_1 C1_1 0.5(4) . . . . ?
C2_1 C1_1 C6_1 C5_1 0.3(4) . . . . ?
P1_1 C1_1 C6_1 C5_1 176.69(19) . . . . ?
C13_1 P1_1 C7_1 C12_1 -51.0(2) . . . . ?
C1_1 P1_1 C7_1 C12_1 72.9(2) . . . . ?
C19_1 P1_1 C7_1 C12_1 -169.1(2) . . . . ?
C13_1 P1_1 C7_1 C8_1 127.5(2) . . . . ?
C1_1 P1_1 C7_1 C8_1 -108.6(2) . . . . ?
C19_1 P1_1 C7_1 C8_1 9.4(2) . . . . ?
C12_1 C7_1 C8_1 C9_1 -0.4(4) . . . . ?
P1_1 C7_1 C8_1 C9_1 -178.84(18) . . . . ?
C7_1 C8_1 C9_1 C10_1 -0.5(4) . . . . ?
C8_1 C9_1 C10_1 C11_1 0.5(4) . . . . ?
C9_1 C10_1 C11_1 C12_1 0.4(4) . . . . ?
C10_1 C11_1 C12_1 C7_1 -1.3(4) . . . . ?
C8_1 C7_1 C12_1 C11_1 1.3(4) . . . . ?
P1_1 C7_1 C12_1 C11_1 179.8(2) . . . . ?
C7_1 P1_1 C13_1 C18_1 145.9(2) . . . . ?
C1_1 P1_1 C13_1 C18_1 23.5(2) . . . . ?
C19_1 P1_1 C13_1 C18_1 -94.7(2) . . . . ?
C7_1 P1_1 C13_1 C14_1 -39.9(2) . . . . ?
C1_1 P1_1 C13_1 C14_1 -162.37(19) . . . . ?
C19_1 P1_1 C13_1 C14_1 79.5(2) . . . . ?
C18_1 C13_1 C14_1 C15_1 1.0(4) . . . . ?
P1_1 C13_1 C14_1 C15_1 -173.2(2) . . . . ?
C13_1 C14_1 C15_1 C16_1 -0.4(4) . . . . ?
C14_1 C15_1 C16_1 C17_1 -0.4(4) . . . . ?
C15_1 C16_1 C17_1 C18_1 0.5(4) . . . . ?
C16_1 C17_1 C18_1 C13_1 0.1(4) . . . . ?
C14_1 C13_1 C18_1 C17_1 -0.9(4) . . . . ?
P1_1 C13_1 C18_1 C17_1 173.2(2) . . . . ?
C7_1 P1_1 C19_1 C20_1 102.2(2) . . . . ?
C13_1 P1_1 C19_1 C20_1 -15.7(2) . . . . ?
C1_1 P1_1 C19_1 C20_1 -137.6(2) . . . . ?
C7_1 P1_1 C19_1 C24_1 -77.5(2) . . . . ?
C13_1 P1_1 C19_1 C24_1 164.6(2) . . . . ?
C1_1 P1_1 C19_1 C24_1 42.7(2) . . . . ?
C24_1 C19_1 C20_1 C21_1 0.1(4) . . . . ?
P1_1 C19_1 C20_1 C21_1 -179.6(2) . . . . ?
C19_1 C20_1 C21_1 C22_1 -0.4(4) . . . . ?
C20_1 C21_1 C22_1 C23_1 1.0(4) . . . . ?
C21_1 C22_1 C23_1 C24_1 -1.2(4) . . . . ?
C22_1 C23_1 C24_1 C19_1 0.9(4) . . . . ?
C20_1 C19_1 C24_1 C23_1 -0.3(4) . . . . ?
P1_1 C19_1 C24_1 C23_1 179.4(2) . . . . ?
N2_2 Si1_2 O1_2 C12_2 124.75(17) . . . . ?
N1_2 Si1_2 O1_2 C12_2 -3.39(17) . . . . ?
Cl1_2 Si1_2 O1_2 C12_2 -119.80(16) . . . . ?
O1_2 Si1_2 N1_2 C13_2 1.74(17) . . . . ?
O4_2 Si1_2 N1_2 C13_2 -176.29(17) . . . . ?
N2_2 Si1_2 N1_2 C13_2 -88.30(19) . . . . ?
Cl1_2 Si1_2 N1_2 C13_2 92.21(17) . . . . ?
O1_2 Si1_2 N1_2 C17_2 177.3(2) . . . . ?
O4_2 Si1_2 N1_2 C17_2 -0.7(2) . . . . ?
N2_2 Si1_2 N1_2 C17_2 87.3(2) . . . . ?
Cl1_2 Si1_2 N1_2 C17_2 -92.2(2) . . . . ?
O1_2 Si1_2 N2_2 C15_2 -173.02(16) . . . . ?
O4_2 Si1_2 N2_2 C15_2 4.89(16) . . . . ?
N1_2 Si1_2 N2_2 C15_2 -84.95(19) . . . . ?
Cl1_2 Si1_2 N2_2 C15_2 94.55(16) . . . . ?
O1_2 Si1_2 N2_2 C23_2 12.3(2) . . . . ?
O4_2 Si1_2 N2_2 C23_2 -169.8(2) . . . . ?
N1_2 Si1_2 N2_2 C23_2 100.3(2) . . . . ?
Cl1_2 Si1_2 N2_2 C23_2 -80.2(2) . . . . ?
C6_2 C1_2 C2_2 C3_2 0.9(4) . . . . ?
C10_2 C1_2 C2_2 C3_2 -177.9(2) . . . . ?
C1_2 C2_2 C3_2 C4_2 0.7(4) . . . . ?
N2_2 Si1_2 O4_2 C16_2 -5.04(16) . . . . ?
N1_2 Si1_2 O4_2 C16_2 123.10(16) . . . . ?
Cl1_2 Si1_2 O4_2 C16_2 -120.42(15) . . . . ?
C2_2 C3_2 C4_2 C5_2 -1.0(4) . . . . ?
C3_2 C4_2 C5_2 C6_2 -0.4(4) . . . . ?
C4_2 C5_2 C6_2 C1_2 2.0(4) . . . . ?
C4_2 C5_2 C6_2 C7_2 -177.4(2) . . . . ?
C2_2 C1_2 C6_2 C5_2 -2.3(4) . . . . ?
C10_2 C1_2 C6_2 C5_2 176.6(2) . . . . ?
C2_2 C1_2 C6_2 C7_2 177.1(2) . . . . ?
C10_2 C1_2 C6_2 C7_2 -4.0(4) . . . . ?
C5_2 C6_2 C7_2 O2_2 -0.8(4) . . . . ?
C1_2 C6_2 C7_2 O2_2 179.8(2) . . . . ?
C5_2 C6_2 C7_2 C8_2 177.7(2) . . . . ?
C1_2 C6_2 C7_2 C8_2 -1.7(4) . . . . ?
O2_2 C7_2 C8_2 C11_2 2.1(4) . . . . ?
C6_2 C7_2 C8_2 C11_2 -176.4(2) . . . . ?
O2_2 C7_2 C8_2 C9_2 -177.4(2) . . . . ?
C6_2 C7_2 C8_2 C9_2 4.1(4) . . . . ?
C11_2 C8_2 C9_2 C14_2 -1.7(4) . . . . ?
C7_2 C8_2 C9_2 C14_2 177.8(2) . . . . ?
C11_2 C8_2 C9_2 C10_2 179.8(2) . . . . ?
C7_2 C8_2 C9_2 C10_2 -0.7(4) . . . . ?
C14_2 C9_2 C10_2 O3_2 -3.9(4) . . . . ?
C8_2 C9_2 C10_2 O3_2 174.7(2) . . . . ?
C14_2 C9_2 C10_2 C1_2 176.5(2) . . . . ?
C8_2 C9_2 C10_2 C1_2 -4.9(3) . . . . ?
C2_2 C1_2 C10_2 O3_2 6.6(4) . . . . ?
C6_2 C1_2 C10_2 O3_2 -172.3(2) . . . . ?
C2_2 C1_2 C10_2 C9_2 -173.9(2) . . . . ?
C6_2 C1_2 C10_2 C9_2 7.3(3) . . . . ?
C9_2 C8_2 C11_2 C12_2 1.7(4) . . . . ?
C7_2 C8_2 C11_2 C12_2 -177.8(2) . . . . ?
Si1_2 O1_2 C12_2 C11_2 -173.1(2) . . . . ?
Si1_2 O1_2 C12_2 C13_2 4.2(3) . . . . ?
C8_2 C11_2 C12_2 O1_2 177.5(2) . . . . ?
C8_2 C11_2 C12_2 C13_2 0.4(4) . . . . ?
C17_2 N1_2 C13_2 C14_2 0.8(4) . . . . ?
Si1_2 N1_2 C13_2 C14_2 176.9(2) . . . . ?
C17_2 N1_2 C13_2 C12_2 -175.9(2) . . . . ?
Si1_2 N1_2 C13_2 C12_2 0.1(3) . . . . ?
O1_2 C12_2 C13_2 C14_2 -179.9(2) . . . . ?
C11_2 C12_2 C13_2 C14_2 -2.5(4) . . . . ?
O1_2 C12_2 C13_2 N1_2 -2.7(3) . . . . ?
C11_2 C12_2 C13_2 N1_2 174.7(2) . . . . ?
N1_2 C13_2 C14_2 C9_2 -174.1(2) . . . . ?
C12_2 C13_2 C14_2 C9_2 2.5(4) . . . . ?
C8_2 C9_2 C14_2 C13_2 -0.4(4) . . . . ?
C10_2 C9_2 C14_2 C13_2 178.2(2) . . . . ?
C23_2 N2_2 C15_2 C29_2 -11.4(4) . . . . ?
Si1_2 N2_2 C15_2 C29_2 173.4(2) . . . . ?
C23_2 N2_2 C15_2 C16_2 171.5(2) . . . . ?
Si1_2 N2_2 C15_2 C16_2 -3.7(2) . . . . ?
Si1_2 O4_2 C16_2 C32_2 -175.60(19) . . . . ?
Si1_2 O4_2 C16_2 C15_2 4.0(2) . . . . ?
N2_2 C15_2 C16_2 O4_2 -0.2(3) . . . . ?
C29_2 C15_2 C16_2 O4_2 -177.6(2) . . . . ?
N2_2 C15_2 C16_2 C32_2 179.5(2) . . . . ?
C29_2 C15_2 C16_2 C32_2 2.0(3) . . . . ?
C13_2 N1_2 C17_2 C18_2 114.5(3) . . . . ?
Si1_2 N1_2 C17_2 C18_2 -60.9(3) . . . . ?
C13_2 N1_2 C17_2 C22_2 -64.6(3) . . . . ?
Si1_2 N1_2 C17_2 C22_2 120.0(2) . . . . ?
C22_2 C17_2 C18_2 C19_2 -3.1(4) . . . . ?
N1_2 C17_2 C18_2 C19_2 177.8(2) . . . . ?
C17_2 C18_2 C19_2 C20_2 3.6(4) . . . . ?
C17_2 C18_2 C19_2 C33_2 -174.2(2) . . . . ?
C18_2 C19_2 C20_2 C21_2 -0.8(4) . . . . ?
C33_2 C19_2 C20_2 C21_2 177.1(2) . . . . ?
C19_2 C20_2 C21_2 C22_2 -2.5(4) . . . . ?
C19_2 C20_2 C21_2 C35_2 178.6(2) . . . . ?
C18_2 C17_2 C22_2 C21_2 -0.3(4) . . . . ?
N1_2 C17_2 C22_2 C21_2 178.8(2) . . . . ?
C20_2 C21_2 C22_2 C17_2 3.0(4) . . . . ?
C35_2 C21_2 C22_2 C17_2 -178.0(2) . . . . ?
C15_2 N2_2 C23_2 C28_2 110.9(3) . . . . ?
Si1_2 N2_2 C23_2 C28_2 -74.6(3) . . . . ?
C15_2 N2_2 C23_2 C24_2 -71.6(3) . . . . ?
Si1_2 N2_2 C23_2 C24_2 102.8(2) . . . . ?
C28_2 C23_2 C24_2 C25_2 0.8(4) . . . . ?
N2_2 C23_2 C24_2 C25_2 -176.7(2) . . . . ?
C23_2 C24_2 C25_2 C26_2 -0.3(4) . . . . ?
C23_2 C24_2 C25_2 C1_13 177.8(2) . . . . ?
C23_2 C24_2 C25_2 C1_12 177.8(2) . . . . ?
C24_2 C25_2 C26_2 C27_2 -0.1(4) . . . . ?
C1_13 C25_2 C26_2 C27_2 -178.1(2) . . . . ?
C1_12 C25_2 C26_2 C27_2 -178.1(2) . . . . ?
C25_2 C26_2 C27_2 C28_2 -0.1(4) . . . . ?
C25_2 C26_2 C27_2 C1_11 179.4(2) . . . . ?
C25_2 C26_2 C27_2 C1_10 179.4(2) . . . . ?
C24_2 C23_2 C28_2 C27_2 -1.0(4) . . . . ?
N2_2 C23_2 C28_2 C27_2 176.4(2) . . . . ?
C26_2 C27_2 C28_2 C23_2 0.6(4) . . . . ?
C1_11 C27_2 C28_2 C23_2 -178.9(2) . . . . ?
C1_10 C27_2 C28_2 C23_2 -178.9(2) . . . . ?
N2_2 C15_2 C29_2 C30_2 -177.0(2) . . . . ?
C16_2 C15_2 C29_2 C30_2 -0.1(3) . . . . ?
C15_2 C29_2 C30_2 C31_2 -1.2(3) . . . . ?
C15_2 C29_2 C30_2 C43_2 178.9(2) . . . . ?
C29_2 C30_2 C31_2 C32_2 0.6(3) . . . . ?
C43_2 C30_2 C31_2 C32_2 -179.5(2) . . . . ?
C29_2 C30_2 C31_2 C46_2 179.1(2) . . . . ?
C43_2 C30_2 C31_2 C46_2 -1.0(3) . . . . ?
O4_2 C16_2 C32_2 C31_2 177.0(2) . . . . ?
C15_2 C16_2 C32_2 C31_2 -2.6(3) . . . . ?
C30_2 C31_2 C32_2 C16_2 1.3(3) . . . . ?
C46_2 C31_2 C32_2 C16_2 -177.2(2) . . . . ?
C18_2 C19_2 C33_2 C47_2 -13.3(3) . . . . ?
C20_2 C19_2 C33_2 C47_2 168.9(2) . . . . ?
C18_2 C19_2 C33_2 C48_2 106.7(3) . . . . ?
C20_2 C19_2 C33_2 C48_2 -71.1(3) . . . . ?
C18_2 C19_2 C33_2 C34_2 -134.4(3) . . . . ?
C20_2 C19_2 C33_2 C34_2 47.8(3) . . . . ?
C20_2 C21_2 C35_2 C36_2 105.6(3) . . . . ?
C22_2 C21_2 C35_2 C36_2 -73.3(3) . . . . ?
C20_2 C21_2 C35_2 C50_2 -15.0(4) . . . . ?
C22_2 C21_2 C35_2 C50_2 166.1(3) . . . . ?
C20_2 C21_2 C35_2 C49_2 -133.3(3) . . . . ?
C22_2 C21_2 C35_2 C49_2 47.9(3) . . . . ?
C29_2 C30_2 C43_2 O5_2 4.5(4) . . . . ?
C31_2 C30_2 C43_2 O5_2 -175.4(2) . . . . ?
C29_2 C30_2 C43_2 C44_2 -174.5(2) . . . . ?
C31_2 C30_2 C43_2 C44_2 5.6(3) . . . . ?
O5_2 C43_2 C44_2 C55_2 -6.5(4) . . . . ?
C30_2 C43_2 C44_2 C55_2 172.5(2) . . . . ?
O5_2 C43_2 C44_2 C45_2 174.7(2) . . . . ?
C30_2 C43_2 C44_2 C45_2 -6.3(3) . . . . ?
C55_2 C44_2 C45_2 C58_2 1.3(4) . . . . ?
C43_2 C44_2 C45_2 C58_2 -180.0(2) . . . . ?
C55_2 C44_2 C45_2 C46_2 -176.5(2) . . . . ?
C43_2 C44_2 C45_2 C46_2 2.3(3) . . . . ?
C32_2 C31_2 C46_2 O6_2 -3.3(4) . . . . ?
C30_2 C31_2 C46_2 O6_2 178.2(2) . . . . ?
C32_2 C31_2 C46_2 C45_2 175.4(2) . . . . ?
C30_2 C31_2 C46_2 C45_2 -3.1(3) . . . . ?
C58_2 C45_2 C46_2 O6_2 3.4(4) . . . . ?
C44_2 C45_2 C46_2 O6_2 -178.8(2) . . . . ?
C58_2 C45_2 C46_2 C31_2 -175.4(2) . . . . ?
C44_2 C45_2 C46_2 C31_2 2.4(3) . . . . ?
C45_2 C44_2 C55_2 C56_2 -0.3(4) . . . . ?
C43_2 C44_2 C55_2 C56_2 -179.1(2) . . . . ?
C44_2 C55_2 C56_2 C57_2 -0.7(4) . . . . ?
C55_2 C56_2 C57_2 C58_2 0.9(4) . . . . ?
C56_2 C57_2 C58_2 C45_2 0.1(4) . . . . ?
C44_2 C45_2 C58_2 C57_2 -1.1(4) . . . . ?
C46_2 C45_2 C58_2 C57_2 176.6(2) . . . . ?
C26_2 C27_2 C1_10 C4_10 -7.5(5) . . . . ?
C28_2 C27_2 C1_10 C4_10 172.1(4) . . . . ?
C26_2 C27_2 C1_10 C2_10 115.9(3) . . . . ?
C28_2 C27_2 C1_10 C2_10 -64.6(4) . . . . ?
C26_2 C27_2 C1_10 C3_10 -129.8(4) . . . . ?
C28_2 C27_2 C1_10 C3_10 49.7(4) . . . . ?
C26_2 C27_2 C1_11 C2_11 179.7(3) . . . . ?
C28_2 C27_2 C1_11 C2_11 -0.8(4) . . . . ?
C26_2 C27_2 C1_11 C3_11 -58.0(4) . . . . ?
C28_2 C27_2 C1_11 C3_11 121.6(3) . . . . ?
C26_2 C27_2 C1_11 C4_11 57.7(4) . . . . ?
C28_2 C27_2 C1_11 C4_11 -122.8(3) . . . . ?
C26_2 C25_2 C1_12 C2_12 7.2(4) . . . . ?
C24_2 C25_2 C1_12 C2_12 -170.8(4) . . . . ?
C26_2 C25_2 C1_12 C4_12 133.4(3) . . . . ?
C24_2 C25_2 C1_12 C4_12 -44.6(4) . . . . ?
C26_2 C25_2 C1_12 C3_12 -112.2(3) . . . . ?
C24_2 C25_2 C1_12 C3_12 69.9(3) . . . . ?
C26_2 C25_2 C1_13 C2_13 164.8(7) . . . . ?
C24_2 C25_2 C1_13 C2_13 -13.2(7) . . . . ?
C26_2 C25_2 C1_13 C4_13 -63.1(5) . . . . ?
C24_2 C25_2 C1_13 C4_13 119.0(4) . . . . ?
C26_2 C25_2 C1_13 C3_13 46.9(5) . . . . ?
C24_2 C25_2 C1_13 C3_13 -131.1(5) . . . . ?

_chemical_properties_physical    Air-sensitive
