# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_dwy2022072001_0m
_database_code_depnum_ccdc_archive 'CCDC 2201062'
loop_
_audit_author_name
_audit_author_address
'xiang xiangsh'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2022-08-12 deposited with the CCDC.	2022-10-06 downloaded from the CCDC.
;
_audit_creation_date             2022-07-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C H2 Cl2), C39 H43 N O7 Si'
_chemical_formula_sum            'C39.50 H44 Cl N O7 Si'
_chemical_formula_weight         708.29
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   13.5432(8)
_cell_length_b                   15.8899(17)
_cell_length_c                   34.626(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7451.5(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.837
_cell_measurement_theta_min      3.054
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.620
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_av_unetI/netI     0.0786
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            47446
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.037
_diffrn_reflns_theta_min         2.552
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker PHOTON 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CMOS area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.798
_reflns_Friedel_fraction_full    0.966
_reflns_Friedel_fraction_max     0.950
_reflns_number_gt                11690
_reflns_number_total             13362
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Apex3 (Bruker 2018)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 
;
 Flack x determined using 4081 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.087(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     904
_refine_ls_number_reflns         13362
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0705
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0677P)²+12.2256P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1731
_refine_ls_wR_factor_ref         0.1790
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 H3-H13
 2.2 with sigma of 0.02
 H7-H71
 2.1 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C6(H6), C7(H7A), C20(H20), C21(H21), C22(H22), C46(H46), C47(H47), C59(H59),
 C60(H60), C61(H61)
3.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C26(H26A,H26B), C48(H48A,H48B), C62(H62A,H62B), C78(H78A,H78B)
3.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N3(H3B), C1(H1A), C79(H79), C3(H3A), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C24(H24), C25(H25), C28(H28), C29(H29),
  C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C41(H41), C42(H42),
 C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C57(H57), C58(H58),
  C64(H64), C65(H65), C66(H66), C67(H67), C68(H68), C70(H70), C71(H71),
 C72(H72), C73(H73)
3.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,
 H38C), C39(H39A,H39B,H39C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C), C77(H77A,
 H77B,H77C)
3.e Idealised tetrahedral OH refined as rotating group:
 O3(H3), O7(H7), O13(H13), O14(H14A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Cl1 Cl 0.73222(17) 0.43034(17) 0.79570(7) 0.0582(6) Uani 1 1 d . . . . .
Cl2 Cl 0.53958(16) 0.46251(14) 0.76169(6) 0.0481(5) Uani 1 1 d . . . . .
Si1 Si 0.50163(13) 0.63561(11) 0.42481(5) 0.0219(4) Uani 1 1 d . . . . .
Si2 Si 0.71577(14) 0.18180(13) 0.30133(6) 0.0282(4) Uani 1 1 d . . . . .
O1 O 0.5091(4) 0.5769(3) 0.46369(13) 0.0253(10) Uani 1 1 d . . . . .
O2 O 0.5242(3) 0.5528(3) 0.56731(12) 0.0203(9) Uani 1 1 d . . . . .
O3 O 0.6356(3) 0.3566(3) 0.53967(13) 0.0237(10) Uani 1 1 d . . . . .
H3 H 0.647004 0.340924 0.516934 0.036 Uiso 1 1 calc DR U . . .
O4 O 0.5455(3) 0.3530(3) 0.61460(12) 0.0231(10) Uani 1 1 d . . . . .
O5 O 0.7667(3) 0.4388(3) 0.62373(13) 0.0253(10) Uani 1 1 d . . . . .
O6 O 0.6066(4) 0.3717(3) 0.67379(14) 0.0309(11) Uani 1 1 d . . . . .
O7 O 0.3981(3) 0.4455(3) 0.51193(13) 0.0226(10) Uani 1 1 d . . . . .
H7 H 0.381272 0.416300 0.492806 0.034 Uiso 1 1 calc DR U . . .
O8 O 0.5470(3) 0.1125(3) 0.41339(12) 0.0220(10) Uani 1 1 d . . . . .
O9 O 0.7406(3) 0.1479(3) 0.34514(13) 0.0307(11) Uani 1 1 d . . . . .
O10 O 0.3639(3) 0.1900(3) 0.52650(13) 0.0236(10) Uani 1 1 d . . . . .
O11 O 0.5218(3) 0.1761(3) 0.51224(12) 0.0191(9) Uani 1 1 d . . . . .
O12 O 0.3972(3) 0.3183(3) 0.46276(13) 0.0243(10) Uani 1 1 d . . . . .
O13 O 0.6696(3) 0.2706(3) 0.47017(13) 0.0228(10) Uani 1 1 d . . . . .
H13 H 0.725486 0.292211 0.466673 0.034 Uiso 1 1 calc DR U . . .
O14 O 0.7390(3) 0.0543(3) 0.44152(13) 0.0236(10) Uani 1 1 d . . . . .
H14A H 0.793902 0.050360 0.452658 0.035 Uiso 1 1 calc R U . . .
N1 N 0.6628(4) 0.5378(4) 0.64700(15) 0.0223(12) Uani 1 1 d . . . . .
H1 H 0.656272 0.585167 0.659940 0.027 Uiso 1 1 calc R U . . .
C2 C 0.8407(5) 0.5555(4) 0.65576(18) 0.0227(14) Uani 1 1 d . . . . .
N3 N 0.3371(4) 0.1956(3) 0.44075(16) 0.0216(11) Uani 1 1 d . . . . .
H3B H 0.291823 0.169892 0.426876 0.026 Uiso 1 1 calc R U . . .
C1 C 0.1917(5) 0.7688(5) 0.4163(2) 0.0342(17) Uani 1 1 d . . . . .
H1A H 0.129012 0.795476 0.415346 0.041 Uiso 1 1 calc R U . . .
C79 C 0.2096(5) 0.6932(5) 0.3967(2) 0.0358(17) Uani 1 1 d . . . . .
H79 H 0.158826 0.669290 0.381255 0.043 Uiso 1 1 calc R U . . .
C3 C 0.2998(5) 0.6529(5) 0.3993(2) 0.0334(17) Uani 1 1 d . . . . .
H3A H 0.308833 0.600576 0.386481 0.040 Uiso 1 1 calc R U . . .
C4 C 0.3774(5) 0.6872(4) 0.42026(19) 0.0220(13) Uani 1 1 d . . . . .
C5 C 0.4934(5) 0.6007(4) 0.50298(18) 0.0225(14) Uani 1 1 d . . . . .
H5A H 0.421877 0.604835 0.508617 0.027 Uiso 1 1 calc R U . . .
H5B H 0.524597 0.655736 0.508434 0.027 Uiso 1 1 calc R U . . .
C6 C 0.5408(5) 0.5315(4) 0.52725(17) 0.0185(13) Uani 1 1 d . . . . .
H6 H 0.613607 0.532768 0.522420 0.022 Uiso 1 1 calc R U . . .
C7 C 0.5705(5) 0.4883(4) 0.58929(18) 0.0181(13) Uani 1 1 d . . . . .
H7A H 0.638975 0.480167 0.579190 0.022 Uiso 1 1 calc R U . . .
C8 C 0.5758(5) 0.4956(4) 0.6333(2) 0.0216(14) Uani 1 1 d . . . . .
C9 C 0.7551(5) 0.5066(4) 0.64058(18) 0.0223(14) Uani 1 1 d . . . . .
C10 C 0.8336(5) 0.6415(4) 0.6648(2) 0.0268(15) Uani 1 1 d . . . . .
H10 H 0.773768 0.671315 0.660516 0.032 Uiso 1 1 calc R U . . .
C11 C 0.9152(5) 0.6822(5) 0.6802(2) 0.0284(15) Uani 1 1 d . . . . .
H11 H 0.910048 0.740277 0.686497 0.034 Uiso 1 1 calc R U . . .
C12 C 1.0031(5) 0.6417(4) 0.68664(19) 0.0275(15) Uani 1 1 d . . . . .
C13 C 1.0922(6) 0.6842(5) 0.7032(2) 0.0376(18) Uani 1 1 d . . . . .
H13A H 1.078441 0.744246 0.706704 0.056 Uiso 1 1 calc R U . . .
H13B H 1.148096 0.677260 0.685517 0.056 Uiso 1 1 calc R U . . .
H13C H 1.108344 0.658822 0.728210 0.056 Uiso 1 1 calc R U . . .
C14 C 0.7357(5) 0.8488(4) 0.4405(2) 0.0298(16) Uani 1 1 d . . . . .
H14 H 0.781040 0.893286 0.445103 0.036 Uiso 1 1 calc R U . . .
C15 C 0.7459(5) 0.7729(5) 0.4597(2) 0.0298(16) Uani 1 1 d . . . . .
H15 H 0.800119 0.763891 0.476637 0.036 Uiso 1 1 calc R U . . .
C16 C 0.6765(5) 0.7102(4) 0.4542(2) 0.0272(15) Uani 1 1 d . . . . .
H16 H 0.683547 0.658535 0.467728 0.033 Uiso 1 1 calc R U . . .
C17 C 0.5964(5) 0.7205(4) 0.42926(18) 0.0226(14) Uani 1 1 d . . . . .
C18 C 0.5905(5) 0.7964(4) 0.4092(2) 0.0271(15) Uani 1 1 d . . . . .
H18 H 0.538243 0.804897 0.391302 0.033 Uiso 1 1 calc R U . . .
C19 C 0.6594(5) 0.8593(4) 0.4147(2) 0.0289(15) Uani 1 1 d . . . . .
H19 H 0.653980 0.910401 0.400626 0.035 Uiso 1 1 calc R U . . .
C20 C 0.5023(4) 0.4441(4) 0.51567(18) 0.0191(12) Uani 1 1 d . . . . .
H20 H 0.530647 0.430141 0.489783 0.023 Uiso 1 1 calc R U . . .
C21 C 0.5333(5) 0.3743(4) 0.54386(18) 0.0218(14) Uani 1 1 d . . . . .
H21 H 0.493413 0.322270 0.539197 0.026 Uiso 1 1 calc R U . . .
C22 C 0.5140(5) 0.4076(4) 0.58343(18) 0.0188(13) Uani 1 1 d . . . . .
H22 H 0.441753 0.419217 0.586239 0.023 Uiso 1 1 calc R U . . .
C23 C 0.5811(5) 0.4000(4) 0.6435(2) 0.0227(14) Uani 1 1 d . . . . .
C24 C 1.0088(6) 0.5574(5) 0.6765(2) 0.0364(17) Uani 1 1 d . . . . .
H24 H 1.069187 0.527903 0.679962 0.044 Uiso 1 1 calc R U . . .
C25 C 0.9277(5) 0.5154(5) 0.6612(2) 0.0352(18) Uani 1 1 d . . . . .
H25 H 0.933429 0.457641 0.654459 0.042 Uiso 1 1 calc R U . . .
C26 C 0.4833(5) 0.5287(4) 0.6541(2) 0.0272(15) Uani 1 1 d . . . . .
H26A H 0.424373 0.504771 0.641259 0.033 Uiso 1 1 calc R U . . .
H26B H 0.484159 0.507286 0.680966 0.033 Uiso 1 1 calc R U . . .
C27 C 0.4723(5) 0.6234(4) 0.6554(2) 0.0263(15) Uani 1 1 d . . . . .
C28 C 0.4182(5) 0.6655(5) 0.6283(2) 0.0319(17) Uani 1 1 d . . . . .
H28 H 0.388070 0.634805 0.607893 0.038 Uiso 1 1 calc R U . . .
C29 C 0.4063(6) 0.7526(5) 0.6299(2) 0.0387(18) Uani 1 1 d . . . . .
H29 H 0.367705 0.780518 0.610912 0.046 Uiso 1 1 calc R U . . .
C30 C 0.4495(6) 0.7976(5) 0.6585(3) 0.043(2) Uani 1 1 d . . . . .
H30 H 0.441025 0.856936 0.659626 0.052 Uiso 1 1 calc R U . . .
C31 C 0.5065(6) 0.7568(5) 0.6863(3) 0.044(2) Uani 1 1 d . . . . .
H31 H 0.539114 0.788630 0.705678 0.053 Uiso 1 1 calc R U . . .
C32 C 0.5159(6) 0.6692(5) 0.6856(2) 0.0346(17) Uani 1 1 d . . . . .
H32 H 0.551337 0.640920 0.705422 0.041 Uiso 1 1 calc R U . . .
C33 C 0.2692(6) 0.8030(5) 0.4372(2) 0.0328(16) Uani 1 1 d . . . . .
H33 H 0.259486 0.854774 0.450393 0.039 Uiso 1 1 calc R U . . .
C34 C 0.3600(5) 0.7642(5) 0.4395(2) 0.0321(16) Uani 1 1 d . . . . .
H34 H 0.411354 0.789437 0.454111 0.039 Uiso 1 1 calc R U . . .
C35 C 0.5358(5) 0.5578(5) 0.3856(2) 0.0291(15) Uani 1 1 d . . . . .
C36 C 0.4737(6) 0.4774(5) 0.3876(2) 0.0337(17) Uani 1 1 d . . . . .
H36A H 0.479381 0.452681 0.413452 0.051 Uiso 1 1 calc R U . . .
H36B H 0.497654 0.437008 0.368360 0.051 Uiso 1 1 calc R U . . .
H36C H 0.404435 0.490906 0.382322 0.051 Uiso 1 1 calc R U . . .
C37 C 0.6445(5) 0.5340(5) 0.3904(2) 0.0333(17) Uani 1 1 d . . . . .
H37A H 0.685151 0.584996 0.389380 0.050 Uiso 1 1 calc R U . . .
H37B H 0.664049 0.495832 0.369538 0.050 Uiso 1 1 calc R U . . .
H37C H 0.653841 0.506063 0.415342 0.050 Uiso 1 1 calc R U . . .
C38 C 0.5225(6) 0.5984(5) 0.3454(2) 0.0370(18) Uani 1 1 d . . . . .
H38A H 0.453380 0.615234 0.342009 0.056 Uiso 1 1 calc R U . . .
H38B H 0.540524 0.557713 0.325348 0.056 Uiso 1 1 calc R U . . .
H38C H 0.565025 0.648098 0.343344 0.056 Uiso 1 1 calc R U . . .
C39 C 0.0225(6) 0.4600(5) 0.3647(2) 0.0402(19) Uani 1 1 d . . . . .
H39A H 0.015976 0.441407 0.337798 0.060 Uiso 1 1 calc R U . . .
H39B H 0.035688 0.520631 0.365273 0.060 Uiso 1 1 calc R U . . .
H39C H -0.038803 0.448074 0.378635 0.060 Uiso 1 1 calc R U . . .
C40 C 0.1060(5) 0.4141(4) 0.3834(2) 0.0285(16) Uani 1 1 d . . . . .
C41 C 0.1306(5) 0.3320(4) 0.3721(2) 0.0278(15) Uani 1 1 d . . . . .
H41 H 0.095227 0.305749 0.351747 0.033 Uiso 1 1 calc R U . . .
C42 C 0.2062(5) 0.2886(4) 0.3906(2) 0.0247(14) Uani 1 1 d . . . . .
H42 H 0.222688 0.233143 0.382596 0.030 Uiso 1 1 calc R U . . .
C43 C 0.2578(4) 0.3261(4) 0.42064(18) 0.0200(13) Uani 1 1 d . . . . .
C44 C 0.3350(5) 0.2803(4) 0.44273(19) 0.0206(13) Uani 1 1 d . . . . .
C45 C 0.4105(4) 0.1450(4) 0.46037(17) 0.0170(12) Uani 1 1 d . . . . .
C46 C 0.5142(4) 0.1605(4) 0.44488(18) 0.0196(13) Uani 1 1 d . . . . .
H46 H 0.520288 0.221393 0.438022 0.024 Uiso 1 1 calc R U . . .
C47 C 0.6408(5) 0.1456(4) 0.40236(18) 0.0215(13) Uani 1 1 d . . . . .
H47 H 0.631876 0.206105 0.395254 0.026 Uiso 1 1 calc R U . . .
C48 C 0.6726(5) 0.0975(4) 0.3661(2) 0.0260(15) Uani 1 1 d . . . . .
H48A H 0.703980 0.043583 0.373504 0.031 Uiso 1 1 calc R U . . .
H48B H 0.614199 0.084920 0.349915 0.031 Uiso 1 1 calc R U . . .
C49 C 0.5819(5) 0.1995(4) 0.2982(2) 0.0286(15) Uani 1 1 d . . . . .
C50 C 0.5202(6) 0.1487(5) 0.2747(2) 0.0351(17) Uani 1 1 d . . . . .
H50 H 0.550131 0.109714 0.257509 0.042 Uiso 1 1 calc R U . . .
C51 C 0.4192(6) 0.1537(6) 0.2758(3) 0.045(2) Uani 1 1 d . . . . .
H51 H 0.380872 0.118181 0.259559 0.054 Uiso 1 1 calc R U . . .
C52 C 0.3721(6) 0.2102(6) 0.3003(3) 0.047(2) Uani 1 1 d . . . . .
H52 H 0.302043 0.213543 0.300837 0.057 Uiso 1 1 calc R U . . .
C53 C 0.7960(6) -0.0415(5) 0.2180(2) 0.0409(19) Uani 1 1 d . . . . .
H53 H 0.810921 -0.087817 0.201666 0.049 Uiso 1 1 calc R U . . .
C54 C 0.8041(6) -0.0499(5) 0.2575(2) 0.0374(18) Uani 1 1 d . . . . .
H54 H 0.824836 -0.101796 0.268429 0.045 Uiso 1 1 calc R U . . .
C55 C 0.7816(5) 0.0181(5) 0.2814(2) 0.0326(17) Uani 1 1 d . . . . .
H55 H 0.788034 0.011543 0.308518 0.039 Uiso 1 1 calc R U . . .
C56 C 0.7500(5) 0.0950(5) 0.2668(2) 0.0316(16) Uani 1 1 d . . . . .
C57 C 0.7440(6) 0.1024(5) 0.2263(2) 0.0403(19) Uani 1 1 d . . . . .
H57 H 0.724311 0.154496 0.215271 0.048 Uiso 1 1 calc R U . . .
C58 C 0.7661(7) 0.0350(6) 0.2020(2) 0.049(2) Uani 1 1 d . . . . .
H58 H 0.760820 0.041132 0.174786 0.059 Uiso 1 1 calc R U . . .
C59 C 0.7163(5) 0.1407(4) 0.43525(18) 0.0219(13) Uani 1 1 d . . . . .
H59 H 0.777814 0.170375 0.426947 0.026 Uiso 1 1 calc R U . . .
C60 C 0.6793(5) 0.1812(4) 0.47318(19) 0.0201(13) Uani 1 1 d . . . . .
H60 H 0.724262 0.166236 0.495036 0.024 Uiso 1 1 calc R U . . .
C61 C 0.5787(4) 0.1433(4) 0.47947(18) 0.0200(13) Uani 1 1 d . . . . .
H61 H 0.586069 0.081036 0.482543 0.024 Uiso 1 1 calc R U . . .
C62 C 0.3735(5) 0.0528(4) 0.45915(19) 0.0225(14) Uani 1 1 d . . . . .
H62A H 0.300680 0.053645 0.461437 0.027 Uiso 1 1 calc R U . . .
H62B H 0.389523 0.029553 0.433368 0.027 Uiso 1 1 calc R U . . .
C63 C 0.4132(5) -0.0078(4) 0.48932(19) 0.0216(13) Uani 1 1 d . . . . .
C64 C 0.4971(5) -0.0559(4) 0.4819(2) 0.0246(14) Uani 1 1 d . . . . .
H64 H 0.531395 -0.049736 0.458193 0.030 Uiso 1 1 calc R U . . .
C65 C 0.5304(5) -0.1131(4) 0.5095(2) 0.0289(16) Uani 1 1 d . . . . .
H65 H 0.587951 -0.145486 0.504508 0.035 Uiso 1 1 calc R U . . .
C66 C 0.4814(5) -0.1230(5) 0.5435(2) 0.0331(17) Uani 1 1 d . . . . .
H66 H 0.504524 -0.162378 0.562038 0.040 Uiso 1 1 calc R U . . .
C67 C 0.3977(5) -0.0754(5) 0.5510(2) 0.0305(16) Uani 1 1 d . . . . .
H67 H 0.363155 -0.082083 0.574725 0.037 Uiso 1 1 calc R U . . .
C68 C 0.3648(5) -0.0178(4) 0.5235(2) 0.0264(15) Uani 1 1 d . . . . .
H68 H 0.307731 0.015079 0.528674 0.032 Uiso 1 1 calc R U . . .
C69 C 0.4270(4) 0.1748(4) 0.50291(19) 0.0193(13) Uani 1 1 d . . . . .
C70 C 0.1613(5) 0.4507(4) 0.4127(2) 0.0281(15) Uani 1 1 d . . . . .
H70 H 0.147002 0.506923 0.420250 0.034 Uiso 1 1 calc R U . . .
C71 C 0.2354(5) 0.4084(4) 0.43094(19) 0.0230(14) Uani 1 1 d . . . . .
H71 H 0.271933 0.435349 0.450822 0.028 Uiso 1 1 calc DR U . . .
C72 C 0.5311(6) 0.2573(5) 0.3216(2) 0.0384(18) Uani 1 1 d . . . . .
H72 H 0.568991 0.295540 0.336648 0.046 Uiso 1 1 calc R U . . .
C73 C 0.4286(6) 0.2619(6) 0.3242(3) 0.048(2) Uani 1 1 d . . . . .
H73 H 0.397854 0.299555 0.341767 0.058 Uiso 1 1 calc R U . . .
C74 C 0.7951(6) 0.2773(5) 0.2956(2) 0.0352(17) Uani 1 1 d . . . . .
C75 C 0.9039(6) 0.2508(6) 0.2983(3) 0.046(2) Uani 1 1 d . . . . .
H75A H 0.916076 0.224516 0.323466 0.068 Uiso 1 1 calc R U . . .
H75B H 0.946112 0.300567 0.295537 0.068 Uiso 1 1 calc R U . . .
H75C H 0.918957 0.210578 0.277707 0.068 Uiso 1 1 calc R U . . .
C76 C 0.7753(7) 0.3409(5) 0.3286(2) 0.045(2) Uani 1 1 d . . . . .
H76A H 0.710169 0.366545 0.324954 0.067 Uiso 1 1 calc R U . . .
H76B H 0.826069 0.384907 0.328132 0.067 Uiso 1 1 calc R U . . .
H76C H 0.777276 0.311621 0.353446 0.067 Uiso 1 1 calc R U . . .
C77 C 0.7745(6) 0.3213(5) 0.2564(2) 0.0427(19) Uani 1 1 d . . . . .
H77A H 0.796529 0.284934 0.235200 0.064 Uiso 1 1 calc R U . . .
H77B H 0.810383 0.374807 0.255343 0.064 Uiso 1 1 calc R U . . .
H77C H 0.703514 0.331964 0.253821 0.064 Uiso 1 1 calc R U . . .
C78 C 0.6549(7) 0.4084(7) 0.7568(3) 0.059(3) Uani 1 1 d . . . . .
H78A H 0.642868 0.347070 0.755346 0.071 Uiso 1 1 calc R U . . .
H78B H 0.687441 0.426069 0.732461 0.071 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C78 1.742(10) . ?
Cl2 C78 1.791(9) . ?
Si1 O1 1.641(5) . ?
Si1 C4 1.878(7) . ?
Si1 C17 1.868(7) . ?
Si1 C35 1.894(7) . ?
Si2 O9 1.644(5) . ?
Si2 C49 1.838(8) . ?
Si2 C56 1.882(8) . ?
Si2 C74 1.870(8) . ?
O1 C5 1.428(7) . ?
O2 C6 1.445(7) . ?
O2 C7 1.422(7) . ?
O3 H3 0.8400 . ?
O3 C21 1.422(8) . ?
O4 C22 1.449(7) . ?
O4 C23 1.339(8) . ?
O5 C9 1.235(8) . ?
O6 C23 1.191(8) . ?
O7 H7 0.8400 . ?
O7 C20 1.417(7) . ?
O8 C46 1.403(7) . ?
O8 C47 1.428(8) . ?
O9 C48 1.420(8) . ?
O10 C69 1.207(8) . ?
O11 C61 1.467(7) . ?
O11 C69 1.325(8) . ?
O12 C44 1.246(8) . ?
O13 H13 0.8400 . ?
O13 C60 1.431(8) . ?
O14 H14A 0.8400 . ?
O14 C59 1.424(8) . ?
N1 H1 0.8800 . ?
N1 C8 1.436(8) . ?
N1 C9 1.364(9) . ?
C2 C9 1.491(9) . ?
C2 C10 1.407(10) . ?
C2 C25 1.352(10) . ?
N3 H3B 0.8800 . ?
N3 C44 1.348(8) . ?
N3 C45 1.447(8) . ?
C1 H1A 0.9500 . ?
C1 C79 1.401(11) . ?
C1 C33 1.386(11) . ?
C79 H79 0.9500 . ?
C79 C3 1.382(10) . ?
C3 H3A 0.9500 . ?
C3 C4 1.390(10) . ?
C4 C34 1.412(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.525(9) . ?
C6 H6 1.0000 . ?
C6 C20 1.537(8) . ?
C7 H7A 1.0000 . ?
C7 C8 1.529(9) . ?
C7 C22 1.507(9) . ?
C8 C23 1.563(9) . ?
C8 C26 1.538(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.371(10) . ?
C12 C13 1.497(10) . ?
C12 C24 1.388(10) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.385(10) . ?
C14 C19 1.376(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.396(10) . ?
C17 C18 1.395(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.381(10) . ?
C19 H19 0.9500 . ?
C20 H20 1.0000 . ?
C20 C21 1.537(9) . ?
C21 H21 1.0000 . ?
C21 C22 1.492(9) . ?
C22 H22 1.0000 . ?
C24 H24 0.9500 . ?
C24 C25 1.390(11) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.513(10) . ?
C27 C28 1.366(10) . ?
C27 C32 1.405(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.395(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.354(12) . ?
C30 H30 0.9500 . ?
C30 C31 1.392(12) . ?
C31 H31 0.9500 . ?
C31 C32 1.399(11) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.377(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.532(10) . ?
C35 C37 1.529(10) . ?
C35 C38 1.544(10) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 C40 1.493(10) . ?
C40 C41 1.401(10) . ?
C40 C70 1.389(10) . ?
C41 H41 0.9500 . ?
C41 C42 1.391(9) . ?
C42 H42 0.9500 . ?
C42 C43 1.387(9) . ?
C43 C44 1.486(9) . ?
C43 C71 1.389(9) . ?
C45 C46 1.523(9) . ?
C45 C62 1.550(9) . ?
C45 C69 1.563(9) . ?
C46 H46 1.0000 . ?
C46 C61 1.508(9) . ?
C47 H47 1.0000 . ?
C47 C48 1.531(9) . ?
C47 C59 1.532(9) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.417(10) . ?
C49 C72 1.406(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.372(11) . ?
C51 H51 0.9500 . ?
C51 C52 1.391(13) . ?
C52 H52 0.9500 . ?
C52 C73 1.394(13) . ?
C53 H53 0.9500 . ?
C53 C54 1.379(12) . ?
C53 C58 1.397(13) . ?
C54 H54 0.9500 . ?
C54 C55 1.393(11) . ?
C55 H55 0.9500 . ?
C55 C56 1.390(11) . ?
C56 C57 1.412(10) . ?
C57 H57 0.9500 . ?
C57 C58 1.393(11) . ?
C58 H58 0.9500 . ?
C59 H59 1.0000 . ?
C59 C60 1.546(9) . ?
C60 H60 1.0000 . ?
C60 C61 1.505(8) . ?
C61 H61 1.0000 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.518(9) . ?
C63 C64 1.392(9) . ?
C63 C68 1.362(10) . ?
C64 H64 0.9500 . ?
C64 C65 1.393(10) . ?
C65 H65 0.9500 . ?
C65 C66 1.360(11) . ?
C66 H66 0.9500 . ?
C66 C67 1.387(10) . ?
C67 H67 0.9500 . ?
C67 C68 1.396(10) . ?
C68 H68 0.9500 . ?
C70 H70 0.9500 . ?
C70 C71 1.364(9) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C72 C73 1.393(12) . ?
C73 H73 0.9500 . ?
C74 C75 1.534(11) . ?
C74 C76 1.549(11) . ?
C74 C77 1.553(11) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9900 . ?
C78 H78B 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
O1 Si1 C4 111.9(3) . . ?
O1 Si1 C17 107.5(3) . . ?
O1 Si1 C35 101.7(3) . . ?
C4 Si1 C35 116.3(3) . . ?
C17 Si1 C4 107.9(3) . . ?
C17 Si1 C35 111.3(3) . . ?
O9 Si2 C49 107.8(3) . . ?
O9 Si2 C56 107.2(3) . . ?
O9 Si2 C74 104.3(3) . . ?
C49 Si2 C56 108.5(3) . . ?
C49 Si2 C74 115.9(4) . . ?
C74 Si2 C56 112.6(3) . . ?
C5 O1 Si1 128.5(4) . . ?
C7 O2 C6 106.0(4) . . ?
C21 O3 H3 109.5 . . ?
C23 O4 C22 109.3(5) . . ?
C20 O7 H7 109.5 . . ?
C46 O8 C47 106.8(4) . . ?
C48 O9 Si2 121.6(4) . . ?
C69 O11 C61 108.4(5) . . ?
C60 O13 H13 109.5 . . ?
C59 O14 H14A 109.5 . . ?
C8 N1 H1 119.1 . . ?
C9 N1 H1 119.1 . . ?
C9 N1 C8 121.9(5) . . ?
C10 C2 C9 122.1(6) . . ?
C25 C2 C9 118.7(6) . . ?
C25 C2 C10 119.1(7) . . ?
C44 N3 H3B 118.5 . . ?
C44 N3 C45 123.0(5) . . ?
C45 N3 H3B 118.5 . . ?
C79 C1 H1A 121.3 . . ?
C33 C1 H1A 121.3 . . ?
C33 C1 C79 117.3(7) . . ?
C1 C79 H79 119.4 . . ?
C3 C79 C1 121.2(7) . . ?
C3 C79 H79 119.4 . . ?
C79 C3 H3A 119.3 . . ?
C79 C3 C4 121.4(7) . . ?
C4 C3 H3A 119.3 . . ?
C3 C4 Si1 123.4(5) . . ?
C3 C4 C34 117.3(6) . . ?
C34 C4 Si1 119.3(5) . . ?
O1 C5 H5A 110.6 . . ?
O1 C5 H5B 110.6 . . ?
O1 C5 C6 105.8(5) . . ?
H5A C5 H5B 108.7 . . ?
C6 C5 H5A 110.6 . . ?
C6 C5 H5B 110.6 . . ?
O2 C6 C5 107.1(5) . . ?
O2 C6 H6 108.0 . . ?
O2 C6 C20 114.2(5) . . ?
C5 C6 H6 108.0 . . ?
C5 C6 C20 111.4(5) . . ?
C20 C6 H6 108.0 . . ?
O2 C7 H7A 108.3 . . ?
O2 C7 C8 119.9(5) . . ?
O2 C7 C22 108.5(5) . . ?
C8 C7 H7A 108.3 . . ?
C22 C7 H7A 108.3 . . ?
C22 C7 C8 102.9(5) . . ?
N1 C8 C7 113.9(5) . . ?
N1 C8 C23 109.9(5) . . ?
N1 C8 C26 110.7(5) . . ?
C7 C8 C23 98.9(5) . . ?
C7 C8 C26 117.1(6) . . ?
C26 C8 C23 105.2(5) . . ?
O5 C9 N1 120.7(6) . . ?
O5 C9 C2 121.5(6) . . ?
N1 C9 C2 117.8(6) . . ?
C2 C10 H10 120.5 . . ?
C11 C10 C2 119.0(6) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 118.8 . . ?
C12 C11 C10 122.3(7) . . ?
C12 C11 H11 118.8 . . ?
C11 C12 C13 123.4(7) . . ?
C11 C12 C24 117.4(7) . . ?
C24 C12 C13 119.2(7) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14 120.2 . . ?
C19 C14 H14 120.2 . . ?
C19 C14 C15 119.5(6) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.5(7) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.0 . . ?
C15 C16 C17 122.0(7) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 Si1 120.0(5) . . ?
C18 C17 Si1 123.0(5) . . ?
C18 C17 C16 117.0(6) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(7) . . ?
C19 C18 H18 119.4 . . ?
C14 C19 C18 120.6(7) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
O7 C20 C6 110.4(5) . . ?
O7 C20 H20 107.7 . . ?
O7 C20 C21 109.9(5) . . ?
C6 C20 H20 107.7 . . ?
C21 C20 C6 113.2(5) . . ?
C21 C20 H20 107.7 . . ?
O3 C21 C20 110.1(5) . . ?
O3 C21 H21 110.3 . . ?
O3 C21 C22 109.5(5) . . ?
C20 C21 H21 110.3 . . ?
C22 C21 C20 106.2(5) . . ?
C22 C21 H21 110.3 . . ?
O4 C22 C7 105.0(5) . . ?
O4 C22 C21 114.8(5) . . ?
O4 C22 H22 109.0 . . ?
C7 C22 H22 109.0 . . ?
C21 C22 C7 109.7(5) . . ?
C21 C22 H22 109.0 . . ?
O4 C23 C8 110.8(6) . . ?
O6 C23 O4 123.5(6) . . ?
O6 C23 C8 125.5(6) . . ?
C12 C24 H24 119.5 . . ?
C12 C24 C25 121.0(7) . . ?
C25 C24 H24 119.5 . . ?
C2 C25 C24 121.0(7) . . ?
C2 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C8 C26 H26A 108.4 . . ?
C8 C26 H26B 108.4 . . ?
H26A C26 H26B 107.4 . . ?
C27 C26 C8 115.7(6) . . ?
C27 C26 H26A 108.4 . . ?
C27 C26 H26B 108.4 . . ?
C28 C27 C26 121.3(7) . . ?
C28 C27 C32 119.0(7) . . ?
C32 C27 C26 119.7(6) . . ?
C27 C28 H28 119.3 . . ?
C27 C28 C29 121.3(7) . . ?
C29 C28 H28 119.3 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(8) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.9(8) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.2(8) . . ?
C32 C31 H31 119.9 . . ?
C27 C32 H32 120.4 . . ?
C31 C32 C27 119.3(7) . . ?
C31 C32 H32 120.4 . . ?
C1 C33 H33 119.0 . . ?
C34 C33 C1 122.0(7) . . ?
C34 C33 H33 119.0 . . ?
C4 C34 H34 119.6 . . ?
C33 C34 C4 120.7(7) . . ?
C33 C34 H34 119.6 . . ?
C36 C35 Si1 112.2(5) . . ?
C36 C35 C38 109.1(6) . . ?
C37 C35 Si1 108.5(5) . . ?
C37 C35 C36 108.5(6) . . ?
C37 C35 C38 108.3(6) . . ?
C38 C35 Si1 110.2(5) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
C41 C40 C39 121.0(7) . . ?
C70 C40 C39 121.4(7) . . ?
C70 C40 C41 117.7(6) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.6(7) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.1(6) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 C44 122.0(6) . . ?
C42 C43 C71 119.1(6) . . ?
C71 C43 C44 118.8(6) . . ?
O12 C44 N3 119.8(6) . . ?
O12 C44 C43 121.7(6) . . ?
N3 C44 C43 118.5(6) . . ?
N3 C45 C46 112.2(5) . . ?
N3 C45 C62 106.9(5) . . ?
N3 C45 C69 111.9(5) . . ?
C46 C45 C62 116.1(5) . . ?
C46 C45 C69 98.7(5) . . ?
C62 C45 C69 111.0(5) . . ?
O8 C46 C45 118.6(5) . . ?
O8 C46 H46 108.4 . . ?
O8 C46 C61 109.6(5) . . ?
C45 C46 H46 108.4 . . ?
C61 C46 C45 103.0(5) . . ?
C61 C46 H46 108.4 . . ?
O8 C47 H47 108.2 . . ?
O8 C47 C48 106.6(5) . . ?
O8 C47 C59 112.1(5) . . ?
C48 C47 H47 108.2 . . ?
C48 C47 C59 113.4(5) . . ?
C59 C47 H47 108.2 . . ?
O9 C48 C47 108.7(5) . . ?
O9 C48 H48A 110.0 . . ?
O9 C48 H48B 110.0 . . ?
C47 C48 H48A 110.0 . . ?
C47 C48 H48B 110.0 . . ?
H48A C48 H48B 108.3 . . ?
C50 C49 Si2 121.9(6) . . ?
C72 C49 Si2 123.3(6) . . ?
C72 C49 C50 114.5(7) . . ?
C49 C50 H50 118.7 . . ?
C51 C50 C49 122.6(8) . . ?
C51 C50 H50 118.7 . . ?
C50 C51 H51 119.6 . . ?
C50 C51 C52 120.7(8) . . ?
C52 C51 H51 119.6 . . ?
C51 C52 H52 120.3 . . ?
C51 C52 C73 119.4(8) . . ?
C73 C52 H52 120.3 . . ?
C54 C53 H53 120.0 . . ?
C54 C53 C58 120.0(7) . . ?
C58 C53 H53 120.0 . . ?
C53 C54 H54 120.1 . . ?
C53 C54 C55 119.7(8) . . ?
C55 C54 H54 120.1 . . ?
C54 C55 H55 118.8 . . ?
C56 C55 C54 122.3(7) . . ?
C56 C55 H55 118.8 . . ?
C55 C56 Si2 119.4(5) . . ?
C55 C56 C57 116.8(7) . . ?
C57 C56 Si2 123.8(6) . . ?
C56 C57 H57 119.2 . . ?
C58 C57 C56 121.6(8) . . ?
C58 C57 H57 119.2 . . ?
C53 C58 H58 120.3 . . ?
C57 C58 C53 119.4(8) . . ?
C57 C58 H58 120.3 . . ?
O14 C59 C47 107.8(5) . . ?
O14 C59 H59 108.6 . . ?
O14 C59 C60 110.0(5) . . ?
C47 C59 H59 108.6 . . ?
C47 C59 C60 113.2(5) . . ?
C60 C59 H59 108.6 . . ?
O13 C60 C59 112.4(5) . . ?
O13 C60 H60 110.3 . . ?
O13 C60 C61 108.9(5) . . ?
C59 C60 H60 110.3 . . ?
C61 C60 C59 104.5(5) . . ?
C61 C60 H60 110.3 . . ?
O11 C61 C46 104.2(5) . . ?
O11 C61 C60 116.4(5) . . ?
O11 C61 H61 108.7 . . ?
C46 C61 H61 108.7 . . ?
C60 C61 C46 109.7(5) . . ?
C60 C61 H61 108.7 . . ?
C45 C62 H62A 107.9 . . ?
C45 C62 H62B 107.9 . . ?
H62A C62 H62B 107.2 . . ?
C63 C62 C45 117.8(5) . . ?
C63 C62 H62A 107.9 . . ?
C63 C62 H62B 107.9 . . ?
C64 C63 C62 120.7(6) . . ?
C68 C63 C62 120.1(6) . . ?
C68 C63 C64 119.2(6) . . ?
C63 C64 H64 120.1 . . ?
C63 C64 C65 119.8(6) . . ?
C65 C64 H64 120.1 . . ?
C64 C65 H65 119.7 . . ?
C66 C65 C64 120.7(7) . . ?
C66 C65 H65 119.7 . . ?
C65 C66 H66 120.0 . . ?
C65 C66 C67 119.9(7) . . ?
C67 C66 H66 120.0 . . ?
C66 C67 H67 120.4 . . ?
C66 C67 C68 119.3(7) . . ?
C68 C67 H67 120.4 . . ?
C63 C68 C67 121.1(6) . . ?
C63 C68 H68 119.4 . . ?
C67 C68 H68 119.4 . . ?
O10 C69 O11 121.3(6) . . ?
O10 C69 C45 126.6(6) . . ?
O11 C69 C45 111.9(5) . . ?
C40 C70 H70 119.1 . . ?
C71 C70 C40 121.9(7) . . ?
C71 C70 H70 119.1 . . ?
C43 C71 H71 119.8 . . ?
C70 C71 C43 120.4(6) . . ?
C70 C71 H71 119.8 . . ?
C49 C72 H72 118.0 . . ?
C73 C72 C49 123.9(8) . . ?
C73 C72 H72 118.0 . . ?
C52 C73 H73 120.7 . . ?
C72 C73 C52 118.6(9) . . ?
C72 C73 H73 120.7 . . ?
C75 C74 Si2 108.9(6) . . ?
C75 C74 C76 107.4(7) . . ?
C75 C74 C77 110.5(7) . . ?
C76 C74 Si2 110.6(5) . . ?
C76 C74 C77 108.6(7) . . ?
C77 C74 Si2 110.8(5) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C74 C77 H77A 109.5 . . ?
C74 C77 H77B 109.5 . . ?
C74 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
Cl1 C78 Cl2 110.8(5) . . ?
Cl1 C78 H78A 109.5 . . ?
Cl1 C78 H78B 109.5 . . ?
Cl2 C78 H78A 109.5 . . ?
Cl2 C78 H78B 109.5 . . ?
H78A C78 H78B 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si1 O1 C5 C6 -162.5(4) . . . . ?
Si1 C4 C34 C33 -179.0(6) . . . . ?
Si1 C17 C18 C19 176.6(5) . . . . ?
Si2 O9 C48 C47 -117.1(5) . . . . ?
Si2 C49 C50 C51 171.3(7) . . . . ?
Si2 C49 C72 C73 -169.2(7) . . . . ?
Si2 C56 C57 C58 -177.2(7) . . . . ?
O1 Si1 C4 C3 -93.5(6) . . . . ?
O1 Si1 C4 C34 85.3(6) . . . . ?
O1 Si1 C17 C16 20.8(6) . . . . ?
O1 Si1 C17 C18 -157.8(5) . . . . ?
O1 Si1 C35 C36 52.3(6) . . . . ?
O1 Si1 C35 C37 -67.6(5) . . . . ?
O1 Si1 C35 C38 174.0(5) . . . . ?
O1 C5 C6 O2 -178.8(5) . . . . ?
O1 C5 C6 C20 -53.3(7) . . . . ?
O2 C6 C20 O7 75.6(6) . . . . ?
O2 C6 C20 C21 -48.1(7) . . . . ?
O2 C7 C8 N1 -90.0(7) . . . . ?
O2 C7 C8 C23 153.5(5) . . . . ?
O2 C7 C8 C26 41.3(8) . . . . ?
O2 C7 C22 O4 -163.4(5) . . . . ?
O2 C7 C22 C21 72.7(6) . . . . ?
O3 C21 C22 O4 -56.7(7) . . . . ?
O3 C21 C22 C7 61.3(7) . . . . ?
O7 C20 C21 O3 163.7(5) . . . . ?
O7 C20 C21 C22 -77.8(6) . . . . ?
O8 C46 C61 O11 -164.1(5) . . . . ?
O8 C46 C61 C60 70.6(6) . . . . ?
O8 C47 C48 O9 156.2(5) . . . . ?
O8 C47 C59 O14 68.8(6) . . . . ?
O8 C47 C59 C60 -53.1(7) . . . . ?
O9 Si2 C49 C50 -112.0(6) . . . . ?
O9 Si2 C49 C72 61.0(7) . . . . ?
O9 Si2 C56 C55 4.6(7) . . . . ?
O9 Si2 C56 C57 -176.6(6) . . . . ?
O9 Si2 C74 C75 62.6(6) . . . . ?
O9 Si2 C74 C76 -55.2(6) . . . . ?
O9 Si2 C74 C77 -175.7(5) . . . . ?
O13 C60 C61 O11 -54.7(7) . . . . ?
O13 C60 C61 C46 63.3(6) . . . . ?
O14 C59 C60 O13 171.1(5) . . . . ?
O14 C59 C60 C61 -70.9(6) . . . . ?
N1 C8 C23 O4 -140.9(5) . . . . ?
N1 C8 C23 O6 43.9(9) . . . . ?
N1 C8 C26 C27 49.7(8) . . . . ?
C2 C10 C11 C12 0.5(11) . . . . ?
N3 C45 C46 O8 -88.2(7) . . . . ?
N3 C45 C46 C61 150.7(5) . . . . ?
N3 C45 C62 C63 -157.5(6) . . . . ?
N3 C45 C69 O10 47.7(8) . . . . ?
N3 C45 C69 O11 -137.3(5) . . . . ?
C1 C79 C3 C4 -2.5(12) . . . . ?
C1 C33 C34 C4 0.1(12) . . . . ?
C79 C1 C33 C34 -1.2(12) . . . . ?
C79 C3 C4 Si1 -179.9(6) . . . . ?
C79 C3 C4 C34 1.3(11) . . . . ?
C3 C4 C34 C33 -0.1(11) . . . . ?
C4 Si1 O1 C5 -56.5(6) . . . . ?
C4 Si1 C17 C16 141.6(5) . . . . ?
C4 Si1 C17 C18 -37.0(6) . . . . ?
C4 Si1 C35 C36 -69.5(6) . . . . ?
C4 Si1 C35 C37 170.6(5) . . . . ?
C4 Si1 C35 C38 52.2(6) . . . . ?
C5 C6 C20 O7 -45.9(7) . . . . ?
C5 C6 C20 C21 -169.6(5) . . . . ?
C6 O2 C7 C8 174.1(5) . . . . ?
C6 O2 C7 C22 -68.3(6) . . . . ?
C6 C20 C21 O3 -72.3(7) . . . . ?
C6 C20 C21 C22 46.2(7) . . . . ?
C7 O2 C6 C5 -179.1(5) . . . . ?
C7 O2 C6 C20 57.1(6) . . . . ?
C7 C8 C23 O4 -21.4(7) . . . . ?
C7 C8 C23 O6 163.4(7) . . . . ?
C7 C8 C26 C27 -83.1(7) . . . . ?
C8 N1 C9 O5 -2.6(9) . . . . ?
C8 N1 C9 C2 179.5(6) . . . . ?
C8 C7 C22 O4 -35.3(6) . . . . ?
C8 C7 C22 C21 -159.3(5) . . . . ?
C8 C26 C27 C28 94.1(8) . . . . ?
C8 C26 C27 C32 -87.8(8) . . . . ?
C9 N1 C8 C7 -62.3(8) . . . . ?
C9 N1 C8 C23 47.6(8) . . . . ?
C9 N1 C8 C26 163.3(6) . . . . ?
C9 C2 C10 C11 177.6(6) . . . . ?
C9 C2 C25 C24 -177.9(7) . . . . ?
C10 C2 C9 O5 161.4(6) . . . . ?
C10 C2 C9 N1 -20.7(9) . . . . ?
C10 C2 C25 C24 1.7(11) . . . . ?
C10 C11 C12 C13 -180.0(7) . . . . ?
C10 C11 C12 C24 1.2(11) . . . . ?
C11 C12 C24 C25 -1.5(11) . . . . ?
C12 C24 C25 C2 0.1(13) . . . . ?
C13 C12 C24 C25 179.6(8) . . . . ?
C14 C15 C16 C17 0.8(11) . . . . ?
C15 C14 C19 C18 2.9(11) . . . . ?
C15 C16 C17 Si1 -176.9(5) . . . . ?
C15 C16 C17 C18 1.8(10) . . . . ?
C16 C17 C18 C19 -2.1(10) . . . . ?
C17 Si1 O1 C5 61.7(6) . . . . ?
C17 Si1 C4 C3 148.5(6) . . . . ?
C17 Si1 C4 C34 -32.7(6) . . . . ?
C17 Si1 C35 C36 166.4(5) . . . . ?
C17 Si1 C35 C37 46.6(6) . . . . ?
C17 Si1 C35 C38 -71.9(6) . . . . ?
C17 C18 C19 C14 -0.2(11) . . . . ?
C19 C14 C15 C16 -3.1(11) . . . . ?
C20 C21 C22 O4 -175.6(5) . . . . ?
C20 C21 C22 C7 -57.6(6) . . . . ?
C22 O4 C23 O6 175.3(6) . . . . ?
C22 O4 C23 C8 -0.1(7) . . . . ?
C22 C7 C8 N1 149.5(5) . . . . ?
C22 C7 C8 C23 32.9(6) . . . . ?
C22 C7 C8 C26 -79.3(7) . . . . ?
C23 O4 C22 C7 22.4(6) . . . . ?
C23 O4 C22 C21 142.9(6) . . . . ?
C23 C8 C26 C27 168.3(6) . . . . ?
C25 C2 C9 O5 -19.1(10) . . . . ?
C25 C2 C9 N1 158.8(7) . . . . ?
C25 C2 C10 C11 -1.9(10) . . . . ?
C26 C8 C23 O4 99.9(6) . . . . ?
C26 C8 C23 O6 -75.3(8) . . . . ?
C26 C27 C28 C29 178.6(7) . . . . ?
C26 C27 C32 C31 179.1(7) . . . . ?
C27 C28 C29 C30 0.7(12) . . . . ?
C28 C27 C32 C31 -2.8(11) . . . . ?
C28 C29 C30 C31 0.3(13) . . . . ?
C29 C30 C31 C32 -2.6(13) . . . . ?
C30 C31 C32 C27 3.9(12) . . . . ?
C32 C27 C28 C29 0.5(11) . . . . ?
C33 C1 C79 C3 2.4(12) . . . . ?
C35 Si1 O1 C5 178.7(6) . . . . ?
C35 Si1 C4 C3 22.7(7) . . . . ?
C35 Si1 C4 C34 -158.4(5) . . . . ?
C35 Si1 C17 C16 -89.7(6) . . . . ?
C35 Si1 C17 C18 91.7(6) . . . . ?
C39 C40 C41 C42 -177.8(7) . . . . ?
C39 C40 C70 C71 177.6(7) . . . . ?
C40 C41 C42 C43 0.6(11) . . . . ?
C40 C70 C71 C43 -0.2(11) . . . . ?
C41 C40 C70 C71 -1.7(11) . . . . ?
C41 C42 C43 C44 176.2(6) . . . . ?
C41 C42 C43 C71 -2.5(10) . . . . ?
C42 C43 C44 O12 162.1(6) . . . . ?
C42 C43 C44 N3 -17.8(9) . . . . ?
C42 C43 C71 C70 2.4(10) . . . . ?
C44 N3 C45 C46 -64.9(8) . . . . ?
C44 N3 C45 C62 166.7(6) . . . . ?
C44 N3 C45 C69 45.0(8) . . . . ?
C44 C43 C71 C70 -176.4(6) . . . . ?
C45 N3 C44 O12 -1.3(10) . . . . ?
C45 N3 C44 C43 178.5(6) . . . . ?
C45 C46 C61 O11 -36.9(6) . . . . ?
C45 C46 C61 C60 -162.3(5) . . . . ?
C45 C62 C63 C64 -91.8(7) . . . . ?
C45 C62 C63 C68 90.6(8) . . . . ?
C46 O8 C47 C48 -175.7(5) . . . . ?
C46 O8 C47 C59 59.7(6) . . . . ?
C46 C45 C62 C63 76.3(7) . . . . ?
C46 C45 C69 O10 165.9(6) . . . . ?
C46 C45 C69 O11 -19.0(6) . . . . ?
C47 O8 C46 C45 173.9(5) . . . . ?
C47 O8 C46 C61 -68.3(6) . . . . ?
C47 C59 C60 O13 -68.2(7) . . . . ?
C47 C59 C60 C61 49.8(7) . . . . ?
C48 C47 C59 O14 -51.9(7) . . . . ?
C48 C47 C59 C60 -173.9(5) . . . . ?
C49 Si2 O9 C48 32.5(6) . . . . ?
C49 Si2 C56 C55 -111.5(6) . . . . ?
C49 Si2 C56 C57 67.2(7) . . . . ?
C49 Si2 C74 C75 -179.1(5) . . . . ?
C49 Si2 C74 C76 63.1(7) . . . . ?
C49 Si2 C74 C77 -57.4(7) . . . . ?
C49 C50 C51 C52 0.4(13) . . . . ?
C49 C72 C73 C52 -4.4(14) . . . . ?
C50 C49 C72 C73 4.3(12) . . . . ?
C50 C51 C52 C73 -0.3(14) . . . . ?
C51 C52 C73 C72 2.2(14) . . . . ?
C53 C54 C55 C56 0.6(12) . . . . ?
C54 C53 C58 C57 -0.3(13) . . . . ?
C54 C55 C56 Si2 177.3(6) . . . . ?
C54 C55 C56 C57 -1.6(11) . . . . ?
C55 C56 C57 C58 1.6(12) . . . . ?
C56 Si2 O9 C48 -84.1(5) . . . . ?
C56 Si2 C49 C50 3.8(7) . . . . ?
C56 Si2 C49 C72 176.7(6) . . . . ?
C56 Si2 C74 C75 -53.3(7) . . . . ?
C56 Si2 C74 C76 -171.1(6) . . . . ?
C56 Si2 C74 C77 68.4(6) . . . . ?
C56 C57 C58 C53 -0.7(14) . . . . ?
C58 C53 C54 C55 0.4(12) . . . . ?
C59 C47 C48 O9 -80.0(7) . . . . ?
C59 C60 C61 O11 -175.0(5) . . . . ?
C59 C60 C61 C46 -57.0(6) . . . . ?
C61 O11 C69 O10 171.7(6) . . . . ?
C61 O11 C69 C45 -3.6(7) . . . . ?
C62 C45 C46 O8 35.2(8) . . . . ?
C62 C45 C46 C61 -86.0(6) . . . . ?
C62 C45 C69 O10 -71.6(8) . . . . ?
C62 C45 C69 O11 103.4(6) . . . . ?
C62 C63 C64 C65 -177.9(6) . . . . ?
C62 C63 C68 C67 177.5(6) . . . . ?
C63 C64 C65 C66 0.6(10) . . . . ?
C64 C63 C68 C67 -0.2(10) . . . . ?
C64 C65 C66 C67 -0.4(11) . . . . ?
C65 C66 C67 C68 0.0(11) . . . . ?
C66 C67 C68 C63 0.3(11) . . . . ?
C68 C63 C64 C65 -0.3(9) . . . . ?
C69 O11 C61 C46 25.5(6) . . . . ?
C69 O11 C61 C60 146.4(6) . . . . ?
C69 C45 C46 O8 153.8(5) . . . . ?
C69 C45 C46 C61 32.7(6) . . . . ?
C69 C45 C62 C63 -35.3(8) . . . . ?
C70 C40 C41 C42 1.5(11) . . . . ?
C71 C43 C44 O12 -19.2(9) . . . . ?
C71 C43 C44 N3 161.0(6) . . . . ?
C72 C49 C50 C51 -2.2(11) . . . . ?
C74 Si2 O9 C48 156.2(5) . . . . ?
C74 Si2 C49 C50 131.7(6) . . . . ?
C74 Si2 C49 C72 -55.4(7) . . . . ?
C74 Si2 C56 C55 118.7(6) . . . . ?
C74 Si2 C56 C57 -62.5(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
