# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_A21273O_004
_database_code_depnum_ccdc_archive 'CCDC 2252938'
loop_
_audit_author_name
_audit_author_address
'Dongwook Kim'
;Center for Catalytic Hydrocarbon Functionalizations, Institute for Basic Science (IBS)
South Korea
;
_audit_update_record             
;
2023-03-30 deposited with the CCDC.	2023-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H37 N O4 Si'
_chemical_formula_sum            'C31 H37 N O4 Si'
_chemical_formula_weight         515.70

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   16.1777(13)
_cell_length_b                   11.4407(11)
_cell_length_c                   17.1218(15)
_cell_angle_alpha                90
_cell_angle_beta                 116.100(2)
_cell_angle_gamma                90
_cell_volume                     2845.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9939
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      27.11

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_F_000             1104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.072
_exptl_absorpt_coefficient_mu    0.118
_shelx_estimated_absorpt_T_min   0.964
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.1871
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\^I1/4S 3.0 Microfocus'
_diffrn_measurement_device_type  'PHOTON II 14'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33521
_diffrn_reflns_av_unetI/netI     0.1796
_diffrn_reflns_av_R_equivalents  0.1482
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.520
_diffrn_reflns_theta_max         27.216
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             12303
_reflns_number_gt                7764
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.869
_reflns_Friedel_fraction_max     0.947
_reflns_Friedel_fraction_full    0.966

_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 APEX4'
_computing_cell_refinement       'Bruker APEX4'
_computing_data_reduction        'Bruker APEX4'
_computing_structure_solution    SHELXS
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_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)+(0.1259P)²+11.4933P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2018 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.45(15)
_chemical_absolute_configuration .
_refine_ls_number_reflns         12303
_refine_ls_number_parameters     993
_refine_ls_number_restraints     2143
_refine_ls_R_factor_all          0.1834
_refine_ls_R_factor_gt           0.1336
_refine_ls_wR_factor_ref         0.3350
_refine_ls_wR_factor_gt          0.3058
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      0.984
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.8416(5) 0.5439(8) 0.3930(5) 0.041(2) Uani 1 1 d D U . . .
C2 C 0.7684(7) 0.5886(10) 0.3839(6) 0.026(2) Uani 1 1 d D U . . .
N3 N 0.7056(6) 0.6218(9) 0.3060(5) 0.033(2) Uani 1 1 d D U . . .
H3 H 0.717745 0.603542 0.262179 0.039 Uiso 1 1 calc R U . . .
C4 C 0.6198(7) 0.6837(13) 0.2829(7) 0.040(3) Uani 1 1 d D U . . .
H4A H 0.570003 0.644086 0.232900 0.048 Uiso 1 1 calc R U . . .
H4B H 0.625560 0.764220 0.264600 0.048 Uiso 1 1 calc R U . . .
C5 C 0.5937(7) 0.6893(12) 0.3585(7) 0.034(3) Uani 1 1 d D U . . .
H5A H 0.549809 0.754212 0.349194 0.040 Uiso 1 1 calc R U . . .
H5B H 0.563593 0.615427 0.361923 0.040 Uiso 1 1 calc R U . . .
C6 C 0.6800(7) 0.7086(10) 0.4424(7) 0.032(3) Uani 1 1 d D U . . .
H6A H 0.662912 0.718567 0.490870 0.038 Uiso 1 1 calc R U . . .
H6B H 0.710760 0.781160 0.437604 0.038 Uiso 1 1 calc R U . . .
C7 C 0.7471(6) 0.6054(9) 0.4625(5) 0.022(2) Uani 1 1 d D U . . .
C8 C 0.8407(7) 0.6265(10) 0.5466(6) 0.027(2) Uani 1 1 d D U . . .
H8 H 0.891447 0.605306 0.530843 0.032 Uiso 1 1 calc R U . A 1
C9 C 0.8586(10) 0.7516(12) 0.5801(9) 0.052(4) Uani 1 1 d D U . . .
H9A H 0.916918 0.755020 0.633082 0.079 Uiso 1 1 calc R U . . .
H9B H 0.808390 0.777618 0.593258 0.079 Uiso 1 1 calc R U . . .
H9C H 0.862108 0.802568 0.535708 0.079 Uiso 1 1 calc R U . . .
C16 C 0.6731(8) 0.5057(11) 0.5489(7) 0.031(3) Uani 1 1 d . U . . .
H16A H 0.628057 0.570305 0.534666 0.037 Uiso 1 1 calc R U . B 1
H16B H 0.644599 0.433381 0.557765 0.037 Uiso 1 1 calc R U . B 1
C17 C 0.7027(6) 0.4886(10) 0.4752(6) 0.025(2) Uani 1 1 d . U . . .
H17 H 0.647206 0.469657 0.420024 0.030 Uiso 1 1 calc R U . . .
C18 C 0.7695(6) 0.3866(10) 0.4996(6) 0.023(2) Uani 1 1 d . U . . .
H18 H 0.789344 0.373472 0.452637 0.028 Uiso 1 1 calc R U . . .
C19 C 0.8543(7) 0.4155(11) 0.5857(7) 0.032(3) Uani 1 1 d . U . . .
H19A H 0.861490 0.355369 0.629865 0.038 Uiso 1 1 calc R U . C 1
H19B H 0.910451 0.415001 0.576339 0.038 Uiso 1 1 calc R U . C 1
O20 O 0.7272(5) 0.2838(7) 0.5114(5) 0.0305(18) Uani 1 1 d . U . . .
Si21 Si 0.66668(17) 0.1859(3) 0.43785(17) 0.0245(7) Uani 1 1 d . U . . .
C22 C 0.6222(7) 0.0864(10) 0.4987(7) 0.028(2) Uani 1 1 d . U . . .
C23 C 0.5546(10) -0.0010(13) 0.4381(10) 0.049(3) Uani 1 1 d . U . . .
H23A H 0.554649 -0.071339 0.470828 0.073 Uiso 1 1 calc R U . . .
H23B H 0.572470 -0.021851 0.392131 0.073 Uiso 1 1 calc R U . . .
H23C H 0.492809 0.033287 0.412027 0.073 Uiso 1 1 calc R U . . .
C24 C 0.5747(10) 0.1547(14) 0.5464(10) 0.052(4) Uani 1 1 d . U . . .
H24A H 0.552656 0.099413 0.576748 0.077 Uiso 1 1 calc R U . . .
H24B H 0.522578 0.199171 0.503900 0.077 Uiso 1 1 calc R U . . .
H24C H 0.619051 0.208538 0.588680 0.077 Uiso 1 1 calc R U . . .
C25 C 0.7025(9) 0.0205(16) 0.5672(10) 0.059(4) Uani 1 1 d . U . . .
H25A H 0.681010 -0.026112 0.602702 0.088 Uiso 1 1 calc R U . . .
H25B H 0.749243 0.076253 0.604500 0.088 Uiso 1 1 calc R U . . .
H25C H 0.729345 -0.031267 0.538875 0.088 Uiso 1 1 calc R U . . .
C56 C 0.9143(7) 0.6409(10) 0.0038(7) 0.027(2) Uani 1 1 d . U . . .
H56A H 0.889910 0.593197 -0.049901 0.032 Uiso 1 1 calc R U . D 1
H56B H 0.981655 0.628770 0.035577 0.032 Uiso 1 1 calc R U . D 1
C57 C 0.8661(6) 0.6099(10) 0.0615(6) 0.022(2) Uani 1 1 d . U . . .
H57 H 0.890(8) 0.526(11) 0.084(8) 0.033 Uiso 1 1 d . U . . .
C58 C 0.7618(6) 0.6148(9) 0.0055(6) 0.022(2) Uani 1 1 d . U . . .
H58 H 0.724(8) 0.588(11) 0.035(8) 0.033 Uiso 1 1 d . U . . .
C59 C 0.7355(8) 0.7325(11) -0.0444(8) 0.035(3) Uani 1 1 d . U . . .
H59A H 0.716595 0.718517 -0.107017 0.042 Uiso 1 1 calc R U . E 1
H59B H 0.682788 0.767730 -0.038244 0.042 Uiso 1 1 calc R U . E 1
O60 O 0.7357(5) 0.5241(7) -0.0574(5) 0.0334(18) Uani 1 1 d . U . . .
Si61 Si 0.6900(2) 0.3986(3) -0.0506(2) 0.0301(7) Uani 1 1 d . U . . .
C62 C 0.6910(9) 0.3115(12) -0.1433(8) 0.042(3) Uani 1 1 d . U . . .
C63 C 0.7865(10) 0.3132(15) -0.1415(11) 0.061(4) Uani 1 1 d . U . . .
H63A H 0.783156 0.277030 -0.194717 0.092 Uiso 1 1 calc R U . . .
H63B H 0.829852 0.269551 -0.090800 0.092 Uiso 1 1 calc R U . . .
H63C H 0.807565 0.394247 -0.137960 0.092 Uiso 1 1 calc R U . . .
C64 C 0.6226(10) 0.3771(15) -0.2291(9) 0.058(4) Uani 1 1 d . U . . .
H64A H 0.627018 0.342586 -0.279509 0.088 Uiso 1 1 calc R U . . .
H64B H 0.639127 0.460114 -0.224843 0.088 Uiso 1 1 calc R U . . .
H64C H 0.559474 0.369282 -0.235937 0.088 Uiso 1 1 calc R U . . .
C65 C 0.6566(10) 0.1887(15) -0.1481(10) 0.058(4) Uani 1 1 d . U . . .
H65A H 0.651098 0.151728 -0.201827 0.086 Uiso 1 1 calc R U . . .
H65B H 0.596189 0.189900 -0.147742 0.086 Uiso 1 1 calc R U . . .
H65C H 0.699980 0.144129 -0.097901 0.086 Uiso 1 1 calc R U . . .
C10 C 0.8430(17) 0.531(2) 0.6174(15) 0.019(4) Uani 0.65(3) 1 d . U P F 1
O11 O 0.9129(11) 0.5705(15) 0.6982(11) 0.024(3) Uani 0.65(3) 1 d . U P F 1
O12 O 0.9234(17) 0.637(2) 0.8240(14) 0.066(6) Uani 0.65(3) 1 d . U P F 1
C13 C 0.8778(17) 0.604(3) 0.7500(16) 0.042(5) Uani 0.65(3) 1 d . U P F 1
C14 C 0.7763(18) 0.563(3) 0.7078(17) 0.044(5) Uani 0.65(3) 1 d . U P F 1
H14 H 0.735855 0.560208 0.734609 0.053 Uiso 0.65(3) 1 calc R U P F 1
C15 C 0.757(3) 0.533(3) 0.627(3) 0.034(5) Uani 0.65(3) 1 d . U P F 1
C26 C 0.7484(10) 0.0946(16) 0.4047(13) 0.024(4) Uani 0.65(3) 1 d G U P F 1
C27 C 0.7134(9) 0.0199(17) 0.3335(13) 0.030(4) Uani 0.65(3) 1 d G U P F 1
H27 H 0.649050 0.017974 0.296763 0.036 Uiso 0.65(3) 1 calc R U P F 1
C28 C 0.7724(12) -0.0522(17) 0.3159(10) 0.040(5) Uani 0.65(3) 1 d G U P F 1
H28 H 0.748393 -0.103244 0.267262 0.048 Uiso 0.65(3) 1 calc R U P F 1
C29 C 0.8665(11) -0.0494(18) 0.3697(11) 0.041(4) Uani 0.65(3) 1 d G U P F 1
H29 H 0.906793 -0.098610 0.357678 0.049 Uiso 0.65(3) 1 calc R U P F 1
C30 C 0.9015(9) 0.0254(18) 0.4409(10) 0.036(4) Uani 0.65(3) 1 d G U P F 1
H30 H 0.965851 0.027241 0.477595 0.043 Uiso 0.65(3) 1 calc R U P F 1
C31 C 0.8425(11) 0.0974(15) 0.4584(10) 0.024(4) Uani 0.65(3) 1 d G U P F 1
H31 H 0.866510 0.148460 0.507097 0.029 Uiso 0.65(3) 1 calc R U P F 1
C32 C 0.5782(10) 0.2690(15) 0.3374(10) 0.026(4) Uani 0.65(3) 1 d G U P F 1
C33 C 0.5980(10) 0.2851(18) 0.2669(12) 0.041(4) Uani 0.65(3) 1 d G U P F 1
H33 H 0.652297 0.252445 0.267698 0.049 Uiso 0.65(3) 1 calc R U P F 1
C34 C 0.5382(12) 0.3491(18) 0.1952(10) 0.037(4) Uani 0.65(3) 1 d G U P F 1
H34 H 0.551653 0.360111 0.147063 0.045 Uiso 0.65(3) 1 calc R U P F 1
C35 C 0.4587(11) 0.3969(15) 0.1941(9) 0.037(4) Uani 0.65(3) 1 d G U P F 1
H35 H 0.417798 0.440634 0.145117 0.044 Uiso 0.65(3) 1 calc R U P F 1
C36 C 0.4389(10) 0.3808(16) 0.2646(10) 0.041(4) Uani 0.65(3) 1 d G U P F 1
H36 H 0.384586 0.413491 0.263807 0.049 Uiso 0.65(3) 1 calc R U P F 1
C37 C 0.4987(10) 0.3168(16) 0.3363(8) 0.034(4) Uani 0.65(3) 1 d G U P F 1
H37 H 0.485230 0.305825 0.384443 0.041 Uiso 0.65(3) 1 calc R U P F 1
O41 O 0.7739(15) 0.693(3) 0.186(2) 0.037(7) Uani 0.55(2) 1 d D U P G 1
C42 C 0.8531(14) 0.671(3) 0.1988(16) 0.029(5) Uani 0.55(2) 1 d D U P G 1
N43 N 0.9101(11) 0.616(2) 0.2690(12) 0.031(4) Uani 0.55(2) 1 d D U P G 1
H43 H 0.884856 0.586978 0.300931 0.037 Uiso 0.55(2) 1 calc R U P G 1
C44 C 1.0088(13) 0.596(3) 0.3030(12) 0.035(5) Uani 0.55(2) 1 d D U P G 1
H44A H 1.022889 0.513054 0.319548 0.042 Uiso 0.55(2) 1 calc R U P G 1
H44B H 1.042257 0.644671 0.355443 0.042 Uiso 0.55(2) 1 calc R U P G 1
C45 C 1.0403(14) 0.628(2) 0.2329(13) 0.036(5) Uani 0.55(2) 1 d D U P G 1
H45A H 1.107798 0.640410 0.260484 0.043 Uiso 0.55(2) 1 calc R U P G 1
H45B H 1.025980 0.562948 0.190879 0.043 Uiso 0.55(2) 1 calc R U P G 1
C46 C 0.9927(13) 0.737(2) 0.1857(13) 0.031(5) Uani 0.55(2) 1 d D U P G 1
H46A H 1.018891 0.762751 0.145996 0.037 Uiso 0.55(2) 1 calc R U P G 1
H46B H 1.002284 0.800961 0.228137 0.037 Uiso 0.55(2) 1 calc R U P G 1
C47 C 0.8882(13) 0.7131(19) 0.1330(14) 0.027(4) Uani 0.55(2) 1 d D U P G 1
C48 C 0.8341(16) 0.8278(17) 0.0876(14) 0.029(4) Uani 0.55(2) 1 d D U P G 1
H48 H 0.773825 0.825705 0.090636 0.035 Uiso 0.55(2) 1 calc R U P G 1
C49 C 0.882(2) 0.942(2) 0.130(2) 0.063(8) Uani 0.55(2) 1 d D U P G 1
H49A H 0.840982 1.007814 0.102193 0.095 Uiso 0.55(2) 1 calc R U P G 1
H49B H 0.938795 0.950263 0.123637 0.095 Uiso 0.55(2) 1 calc R U P G 1
H49C H 0.896603 0.940255 0.192178 0.095 Uiso 0.55(2) 1 calc R U P G 1
C50 C 0.813(3) 0.813(5) -0.011(2) 0.028(5) Uani 0.55(2) 1 d . U P G 1
O51 O 0.8048(14) 0.931(2) -0.0312(13) 0.038(4) Uani 0.55(2) 1 d . U P G 1
O52 O 0.8649(15) 1.051(2) -0.0978(16) 0.053(6) Uani 0.55(2) 1 d . U P G 1
C53 C 0.8657(18) 0.960(3) -0.0642(17) 0.035(5) Uani 0.55(2) 1 d . U P G 1
C54 C 0.9223(19) 0.857(2) -0.0538(17) 0.034(5) Uani 0.55(2) 1 d . U P G 1
H54 H 0.971821 0.850233 -0.069187 0.040 Uiso 0.55(2) 1 calc R U P G 1
C55 C 0.891(3) 0.774(3) -0.018(2) 0.034(6) Uani 0.55(2) 1 d . U P G 1
C66 C 0.5650(11) 0.4340(18) -0.0634(17) 0.023(4) Uani 0.55(2) 1 d G U P G 1
C67 C 0.5275(14) 0.5455(16) -0.0843(15) 0.036(5) Uani 0.55(2) 1 d G U P G 1
H67 H 0.562409 0.607335 -0.091990 0.044 Uiso 0.55(2) 1 calc R U P G 1
C68 C 0.4389(13) 0.5665(14) -0.0940(14) 0.036(5) Uani 0.55(2) 1 d G U P G 1
H68 H 0.413223 0.642744 -0.108242 0.044 Uiso 0.55(2) 1 calc R U P G 1
C69 C 0.3877(11) 0.4761(17) -0.0827(15) 0.040(5) Uani 0.55(2) 1 d G U P G 1
H69 H 0.327172 0.490467 -0.089299 0.047 Uiso 0.55(2) 1 calc R U P G 1
C70 C 0.4252(13) 0.3646(15) -0.0618(16) 0.036(5) Uani 0.55(2) 1 d G U P G 1
H70 H 0.390306 0.302780 -0.054104 0.043 Uiso 0.55(2) 1 calc R U P G 1
C71 C 0.5139(13) 0.3436(14) -0.0521(17) 0.034(5) Uani 0.55(2) 1 d G U P G 1
H71 H 0.539492 0.267368 -0.037852 0.041 Uiso 0.55(2) 1 calc R U P G 1
C72 C 0.7598(13) 0.339(2) 0.0596(10) 0.029(4) Uani 0.55(2) 1 d G U P G 1
C73 C 0.7377(14) 0.376(2) 0.1255(13) 0.037(5) Uani 0.55(2) 1 d G U P G 1
H73 H 0.685384 0.424186 0.112050 0.045 Uiso 0.55(2) 1 calc R U P G 1
C74 C 0.7922(14) 0.342(2) 0.2110(11) 0.043(5) Uani 0.55(2) 1 d G U P G 1
H74 H 0.777059 0.367531 0.255958 0.051 Uiso 0.55(2) 1 calc R U P G 1
C75 C 0.8688(13) 0.2718(19) 0.2306(9) 0.046(5) Uani 0.55(2) 1 d G U P G 1
H75 H 0.905971 0.248822 0.289011 0.055 Uiso 0.55(2) 1 calc R U P G 1
C76 C 0.8909(12) 0.2350(17) 0.1647(12) 0.051(5) Uani 0.55(2) 1 d G U P G 1
H76 H 0.943208 0.186768 0.178155 0.061 Uiso 0.55(2) 1 calc R U P G 1
C77 C 0.8364(13) 0.2686(19) 0.0793(11) 0.042(5) Uani 0.55(2) 1 d G U P G 1
H77 H 0.851534 0.243422 0.034246 0.050 Uiso 0.55(2) 1 calc R U P G 1
C10B C 0.848(4) 0.551(5) 0.606(3) 0.025(7) Uani 0.35(3) 1 d . U P F 2
O11B O 0.928(3) 0.542(3) 0.699(2) 0.029(6) Uani 0.35(3) 1 d . U P F 2
O12B O 0.932(2) 0.584(4) 0.833(2) 0.039(8) Uani 0.35(3) 1 d . U P F 2
C13B C 0.878(3) 0.560(4) 0.758(2) 0.030(6) Uani 0.35(3) 1 d . U P F 2
C14B C 0.788(3) 0.604(4) 0.710(3) 0.036(6) Uani 0.35(3) 1 d . U P F 2
H14G H 0.753219 0.653283 0.728825 0.044 Uiso 0.35(3) 1 calc R U P F 2
C15B C 0.761(5) 0.556(5) 0.626(5) 0.033(7) Uani 0.35(3) 1 d . U P F 2
C26B C 0.749(2) 0.116(3) 0.406(3) 0.028(6) Uani 0.35(3) 1 d G U P F 2
C27B C 0.7198(17) 0.039(3) 0.336(3) 0.034(7) Uani 0.35(3) 1 d G U P F 2
H27G H 0.656003 0.030622 0.299046 0.041 Uiso 0.35(3) 1 calc R U P F 2
C28B C 0.784(2) -0.025(3) 0.321(2) 0.036(6) Uani 0.35(3) 1 d G U P F 2
H28G H 0.764200 -0.077037 0.272785 0.043 Uiso 0.35(3) 1 calc R U P F 2
C29B C 0.877(2) -0.012(3) 0.375(2) 0.041(6) Uani 0.35(3) 1 d G U P F 2
H29G H 0.921354 -0.055616 0.364410 0.049 Uiso 0.35(3) 1 calc R U P F 2
C30B C 0.9065(17) 0.065(3) 0.445(2) 0.033(6) Uani 0.35(3) 1 d G U P F 2
H30G H 0.970312 0.073464 0.482295 0.039 Uiso 0.35(3) 1 calc R U P F 2
C31B C 0.842(2) 0.129(3) 0.461(2) 0.033(6) Uani 0.35(3) 1 d G U P F 2
H31G H 0.862116 0.181124 0.508558 0.040 Uiso 0.35(3) 1 calc R U P F 2
C32B C 0.568(2) 0.247(3) 0.341(2) 0.031(6) Uani 0.35(3) 1 d G U P F 2
C33B C 0.5851(19) 0.284(3) 0.272(2) 0.034(6) Uani 0.35(3) 1 d G U P F 2
H33G H 0.640131 0.261163 0.268987 0.041 Uiso 0.35(3) 1 calc R U P F 2
C34B C 0.522(2) 0.355(3) 0.207(2) 0.041(6) Uani 0.35(3) 1 d G U P F 2
H34G H 0.533723 0.380857 0.160496 0.049 Uiso 0.35(3) 1 calc R U P F 2
C35B C 0.4414(19) 0.389(3) 0.2116(19) 0.033(6) Uani 0.35(3) 1 d G U P F 2
H35G H 0.398226 0.437617 0.167587 0.039 Uiso 0.35(3) 1 calc R U P F 2
C36B C 0.4241(17) 0.352(3) 0.2803(19) 0.035(6) Uani 0.35(3) 1 d G U P F 2
H36G H 0.369136 0.374683 0.283168 0.042 Uiso 0.35(3) 1 calc R U P F 2
C37B C 0.487(2) 0.281(3) 0.3447(16) 0.039(6) Uani 0.35(3) 1 d G U P F 2
H37G H 0.475543 0.254988 0.391659 0.047 Uiso 0.35(3) 1 calc R U P F 2
O41B O 0.7778(17) 0.662(3) 0.183(3) 0.039(8) Uani 0.45(2) 1 d D U P G 2
C42B C 0.8606(16) 0.647(3) 0.205(2) 0.025(5) Uani 0.45(2) 1 d D U P G 2
N43B N 0.9123(15) 0.576(2) 0.2676(15) 0.030(5) Uani 0.45(2) 1 d D U P G 2
H43G H 0.885157 0.546388 0.297723 0.036 Uiso 0.45(2) 1 calc R U P G 2
C44B C 1.0064(16) 0.539(3) 0.2953(16) 0.037(5) Uani 0.45(2) 1 d D U P G 2
H44G H 1.010314 0.453187 0.305649 0.044 Uiso 0.45(2) 1 calc R U P G 2
H44H H 1.046133 0.577302 0.351041 0.044 Uiso 0.45(2) 1 calc R U P G 2
C45B C 1.0425(15) 0.567(3) 0.2289(15) 0.028(5) Uani 0.45(2) 1 d D U P G 2
H45G H 1.110654 0.566421 0.257053 0.034 Uiso 0.45(2) 1 calc R U P G 2
H45H H 1.020639 0.507502 0.181864 0.034 Uiso 0.45(2) 1 calc R U P G 2
C46B C 1.0065(15) 0.687(2) 0.1921(16) 0.031(5) Uani 0.45(2) 1 d D U P G 2
H46G H 1.032838 0.710215 0.152060 0.037 Uiso 0.45(2) 1 calc R U P G 2
H46H H 1.026715 0.744192 0.240109 0.037 Uiso 0.45(2) 1 calc R U P G 2
C47B C 0.9008(15) 0.688(2) 0.1428(16) 0.023(5) Uani 0.45(2) 1 d D U P G 2
C48B C 0.862(2) 0.811(2) 0.103(2) 0.037(6) Uani 0.45(2) 1 d D U P G 2
H48G H 0.810770 0.828145 0.117796 0.045 Uiso 0.45(2) 1 calc R U P G 2
C49B C 0.929(3) 0.913(3) 0.136(3) 0.078(11) Uani 0.45(2) 1 d D U P G 2
H49G H 0.901837 0.981723 0.099262 0.118 Uiso 0.45(2) 1 calc R U P G 2
H49H H 0.986911 0.892871 0.133948 0.118 Uiso 0.45(2) 1 calc R U P G 2
H49I H 0.941037 0.930765 0.195996 0.118 Uiso 0.45(2) 1 calc R U P G 2
C50B C 0.821(4) 0.812(6) 0.002(3) 0.025(5) Uani 0.45(2) 1 d . U P G 2
O51B O 0.7886(18) 0.920(2) -0.0590(17) 0.036(5) Uani 0.45(2) 1 d . U P G 2
O52B O 0.845(2) 1.021(3) -0.134(2) 0.068(9) Uani 0.45(2) 1 d . U P G 2
C53B C 0.852(2) 0.936(3) -0.091(2) 0.037(6) Uani 0.45(2) 1 d . U P G 2
C54B C 0.907(3) 0.827(3) -0.074(2) 0.038(6) Uani 0.45(2) 1 d . U P G 2
H54G H 0.950685 0.814904 -0.097200 0.045 Uiso 0.45(2) 1 calc R U P G 2
C55B C 0.893(3) 0.751(4) -0.027(3) 0.030(6) Uani 0.45(2) 1 d . U P G 2
C66B C 0.5727(15) 0.414(2) -0.066(2) 0.026(5) Uani 0.45(2) 1 d G U P G 2
C67B C 0.5276(17) 0.3217(19) -0.049(2) 0.038(6) Uani 0.45(2) 1 d G U P G 2
H67G H 0.558021 0.248846 -0.030043 0.045 Uiso 0.45(2) 1 calc R U P G 2
C68B C 0.4379(17) 0.3357(19) -0.060(2) 0.040(6) Uani 0.45(2) 1 d G U P G 2
H68G H 0.407097 0.272403 -0.047717 0.047 Uiso 0.45(2) 1 calc R U P G 2
C69B C 0.3934(14) 0.442(2) -0.0873(19) 0.041(6) Uani 0.45(2) 1 d G U P G 2
H69G H 0.332078 0.451895 -0.094446 0.050 Uiso 0.45(2) 1 calc R U P G 2
C70B C 0.4384(16) 0.5350(18) -0.1045(18) 0.040(6) Uani 0.45(2) 1 d G U P G 2
H70G H 0.407983 0.607830 -0.123501 0.049 Uiso 0.45(2) 1 calc R U P G 2
C71B C 0.5281(17) 0.521(2) -0.0940(19) 0.031(5) Uani 0.45(2) 1 d G U P G 2
H71G H 0.558908 0.584274 -0.105827 0.037 Uiso 0.45(2) 1 calc R U P G 2
C72B C 0.7515(19) 0.336(3) 0.0704(13) 0.040(6) Uani 0.45(2) 1 d G U P G 2
C73B C 0.7257(19) 0.385(3) 0.1306(17) 0.043(6) Uani 0.45(2) 1 d G U P G 2
H73G H 0.677148 0.440905 0.112331 0.051 Uiso 0.45(2) 1 calc R U P G 2
C74B C 0.7711(18) 0.353(3) 0.2177(15) 0.043(6) Uani 0.45(2) 1 d G U P G 2
H74G H 0.753510 0.386918 0.258870 0.052 Uiso 0.45(2) 1 calc R U P G 2
C75B C 0.8422(16) 0.272(2) 0.2445(11) 0.040(6) Uani 0.45(2) 1 d G U P G 2
H75G H 0.873190 0.250214 0.303949 0.048 Uiso 0.45(2) 1 calc R U P G 2
C76B C 0.8679(15) 0.223(2) 0.1842(14) 0.044(6) Uani 0.45(2) 1 d G U P G 2
H76G H 0.916507 0.167496 0.202490 0.052 Uiso 0.45(2) 1 calc R U P G 2
C77B C 0.8226(17) 0.255(2) 0.0971(13) 0.040(6) Uani 0.45(2) 1 d G U P G 2
H77G H 0.840147 0.221482 0.055951 0.048 Uiso 0.45(2) 1 calc R U P G 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.235(12) . ?
C2 N3 1.329(11) . ?
C2 C7 1.540(12) . ?
N3 C4 1.450(14) . ?
N3 H3 0.8800 . ?
C4 C5 1.530(14) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.515(14) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.537(13) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C17 1.577(15) . ?
C7 C8 1.583(12) . ?
C8 C10B 1.30(5) . ?
C8 C9 1.521(16) . ?
C8 C10 1.62(2) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C16 C15 1.46(4) . ?
C16 C17 1.547(15) . ?
C16 C15B 1.57(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.519(15) . ?
C17 H17 1.0000 . ?
C18 O20 1.420(13) . ?
C18 C19 1.545(13) . ?
C18 H18 1.0000 . ?
C19 C10 1.47(3) . ?
C19 C10B 1.61(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
O20 Si21 1.647(8) . ?
Si21 C26B 1.83(3) . ?
Si21 C32B 1.86(2) . ?
Si21 C22 1.887(11) . ?
Si21 C32 1.935(11) . ?
Si21 C26 1.955(14) . ?
C22 C23 1.509(17) . ?
C22 C25 1.514(18) . ?
C22 C24 1.555(17) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C56 C55B 1.36(4) . ?
C56 C57 1.546(14) . ?
C56 C55 1.57(4) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.532(13) . ?
C57 C47B 1.54(3) . ?
C57 C47 1.62(3) . ?
C57 H57 1.04(13) . ?
C58 O60 1.419(13) . ?
C58 C59 1.551(16) . ?
C58 H58 0.99(12) . ?
C59 C50 1.45(5) . ?
C59 C50B 1.55(6) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
O60 Si61 1.643(9) . ?
Si61 C66B 1.81(2) . ?
Si61 C72 1.850(13) . ?
Si61 C62 1.881(12) . ?
Si61 C66 1.978(16) . ?
Si61 C72B 1.993(17) . ?
C62 C65 1.50(2) . ?
C62 C63 1.53(2) . ?
C62 C64 1.59(2) . ?
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 . ?
C10 O11 1.42(3) . ?
C10 C15 1.47(5) . ?
O11 C13 1.30(3) . ?
O12 C13 1.21(3) . ?
C13 C14 1.55(4) . ?
C14 C15 1.33(5) . ?
C14 H14 0.9500 . ?
C26 C27 1.3900 . ?
C26 C31 1.3900 . ?
C27 C28 1.3900 . ?
C27 H27 0.9500 . ?
C28 C29 1.3900 . ?
C28 H28 0.9500 . ?
C29 C30 1.3900 . ?
C29 H29 0.9500 . ?
C30 C31 1.3900 . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.3900 . ?
C32 C37 1.3900 . ?
C33 C34 1.3900 . ?
C33 H33 0.9500 . ?
C34 C35 1.3900 . ?
C34 H34 0.9500 . ?
C35 C36 1.3900 . ?
C35 H35 0.9500 . ?
C36 C37 1.3900 . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
O41 C42 1.226(18) . ?
C42 N43 1.307(19) . ?
C42 C47 1.547(19) . ?
N43 C44 1.457(19) . ?
N43 H43 0.8800 . ?
C44 C45 1.54(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.50(2) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.551(19) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.58(2) . ?
C48 C49 1.53(2) . ?
C48 C50 1.57(5) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C55 1.39(7) . ?
C50 O51 1.39(6) . ?
O51 C53 1.37(4) . ?
O52 C53 1.19(3) . ?
C53 C54 1.45(4) . ?
C54 C55 1.35(5) . ?
C54 H54 0.9500 . ?
C66 C67 1.3900 . ?
C66 C71 1.3900 . ?
C67 C68 1.3900 . ?
C67 H67 0.9500 . ?
C68 C69 1.3900 . ?
C68 H68 0.9500 . ?
C69 C70 1.3900 . ?
C69 H69 0.9500 . ?
C70 C71 1.3900 . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C72 C73 1.3900 . ?
C72 C77 1.3900 . ?
C73 C74 1.3900 . ?
C73 H73 0.9500 . ?
C74 C75 1.3900 . ?
C74 H74 0.9500 . ?
C75 C76 1.3900 . ?
C75 H75 0.9500 . ?
C76 C77 1.3900 . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
C10B O11B 1.56(6) . ?
C10B C15B 1.58(10) . ?
O11B C13B 1.57(6) . ?
O12B C13B 1.22(5) . ?
C13B C14B 1.41(6) . ?
C14B C15B 1.41(9) . ?
C14B H14G 0.9500 . ?
C26B C27B 1.3900 . ?
C26B C31B 1.3900 . ?
C27B C28B 1.3900 . ?
C27B H27G 0.9500 . ?
C28B C29B 1.3900 . ?
C28B H28G 0.9500 . ?
C29B C30B 1.3900 . ?
C29B H29G 0.9500 . ?
C30B C31B 1.3900 . ?
C30B H30G 0.9500 . ?
C31B H31G 0.9500 . ?
C32B C33B 1.3900 . ?
C32B C37B 1.3900 . ?
C33B C34B 1.3900 . ?
C33B H33G 0.9500 . ?
C34B C35B 1.3900 . ?
C34B H34G 0.9500 . ?
C35B C36B 1.3900 . ?
C35B H35G 0.9500 . ?
C36B C37B 1.3900 . ?
C36B H36G 0.9500 . ?
C37B H37G 0.9500 . ?
O41B C42B 1.24(2) . ?
C42B N43B 1.31(2) . ?
C42B C47B 1.54(2) . ?
N43B C44B 1.45(2) . ?
N43B H43G 0.8800 . ?
C44B C45B 1.52(2) . ?
C44B H44G 0.9900 . ?
C44B H44H 0.9900 . ?
C45B C46B 1.52(2) . ?
C45B H45G 0.9900 . ?
C45B H45H 0.9900 . ?
C46B C47B 1.54(2) . ?
C46B H46G 0.9900 . ?
C46B H46H 0.9900 . ?
C47B C48B 1.57(2) . ?
C48B C49B 1.52(3) . ?
C48B C50B 1.54(5) . ?
C48B H48G 1.0000 . ?
C49B H49G 0.9800 . ?
C49B H49H 0.9800 . ?
C49B H49I 0.9800 . ?
C50B O51B 1.56(6) . ?
C50B C55B 1.62(8) . ?
O51B C53B 1.38(4) . ?
O52B C53B 1.19(4) . ?
C53B C54B 1.49(5) . ?
C54B C55B 1.27(6) . ?
C54B H54G 0.9500 . ?
C66B C67B 1.3900 . ?
C66B C71B 1.3900 . ?
C67B C68B 1.3900 . ?
C67B H67G 0.9500 . ?
C68B C69B 1.3900 . ?
C68B H68G 0.9500 . ?
C69B C70B 1.3900 . ?
C69B H69G 0.9500 . ?
C70B C71B 1.3900 . ?
C70B H70G 0.9500 . ?
C71B H71G 0.9500 . ?
C72B C73B 1.3900 . ?
C72B C77B 1.3900 . ?
C73B C74B 1.3900 . ?
C73B H73G 0.9500 . ?
C74B C75B 1.3900 . ?
C74B H74G 0.9500 . ?
C75B C76B 1.3900 . ?
C75B H75G 0.9500 . ?
C76B C77B 1.3900 . ?
C76B H76G 0.9500 . ?
C77B H77G 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C2 N3 120.8(9) . . ?
O1 C2 C7 120.8(8) . . ?
N3 C2 C7 118.4(9) . . ?
C2 N3 C4 129.1(9) . . ?
C2 N3 H3 115.4 . . ?
C4 N3 H3 115.4 . . ?
N3 C4 C5 112.2(8) . . ?
N3 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
N3 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C6 C5 C4 109.0(9) . . ?
C6 C5 H5A 109.9 . . ?
C4 C5 H5A 109.9 . . ?
C6 C5 H5B 109.9 . . ?
C4 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
C5 C6 C7 111.5(9) . . ?
C5 C6 H6A 109.3 . . ?
C7 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
C7 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C6 C7 C2 107.9(8) . . ?
C6 C7 C17 111.2(8) . . ?
C2 C7 C17 107.8(8) . . ?
C6 C7 C8 112.7(8) . . ?
C2 C7 C8 108.8(8) . . ?
C17 C7 C8 108.4(8) . . ?
C10B C8 C9 113(2) . . ?
C10B C8 C7 109(2) . . ?
C9 C8 C7 115.7(9) . . ?
C9 C8 C10 114.4(13) . . ?
C7 C8 C10 106.0(11) . . ?
C9 C8 H8 106.7 . . ?
C7 C8 H8 106.7 . . ?
C10 C8 H8 106.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C16 C17 105.9(19) . . ?
C17 C16 C15B 104(3) . . ?
C15 C16 H16A 110.5 . . ?
C17 C16 H16A 110.5 . . ?
C15 C16 H16B 110.5 . . ?
C17 C16 H16B 110.5 . . ?
H16A C16 H16B 108.7 . . ?
C18 C17 C16 108.1(8) . . ?
C18 C17 C7 112.1(8) . . ?
C16 C17 C7 109.2(9) . . ?
C18 C17 H17 109.1 . . ?
C16 C17 H17 109.1 . . ?
C7 C17 H17 109.1 . . ?
O20 C18 C17 110.3(8) . . ?
O20 C18 C19 108.8(8) . . ?
C17 C18 C19 108.9(9) . . ?
O20 C18 H18 109.6 . . ?
C17 C18 H18 109.6 . . ?
C19 C18 H18 109.6 . . ?
C10 C19 C18 110.0(12) . . ?
C18 C19 C10B 107(2) . . ?
C10 C19 H19A 109.7 . . ?
C18 C19 H19A 109.7 . . ?
C10 C19 H19B 109.7 . . ?
C18 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
C18 O20 Si21 128.0(7) . . ?
O20 Si21 C26B 105.0(12) . . ?
O20 Si21 C32B 114.7(13) . . ?
C26B Si21 C32B 110.4(17) . . ?
O20 Si21 C22 103.3(5) . . ?
C26B Si21 C22 113.8(15) . . ?
C32B Si21 C22 109.5(12) . . ?
O20 Si21 C32 107.7(6) . . ?
C22 Si21 C32 118.4(7) . . ?
O20 Si21 C26 109.6(6) . . ?
C22 Si21 C26 108.0(7) . . ?
C32 Si21 C26 109.6(8) . . ?
C23 C22 C25 108.5(12) . . ?
C23 C22 C24 108.6(10) . . ?
C25 C22 C24 107.3(11) . . ?
C23 C22 Si21 110.9(8) . . ?
C25 C22 Si21 108.8(8) . . ?
C24 C22 Si21 112.6(9) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C55B C56 C57 111(2) . . ?
C57 C56 C55 103.6(17) . . ?
C57 C56 H56A 111.0 . . ?
C55 C56 H56A 111.0 . . ?
C57 C56 H56B 111.0 . . ?
C55 C56 H56B 111.0 . . ?
H56A C56 H56B 109.0 . . ?
C58 C57 C47B 114.2(11) . . ?
C58 C57 C56 108.6(8) . . ?
C47B C57 C56 111.1(11) . . ?
C58 C57 C47 105.2(10) . . ?
C56 C57 C47 108.0(11) . . ?
C58 C57 H57 113(7) . . ?
C47B C57 H57 106(7) . . ?
C56 C57 H57 103(7) . . ?
C47 C57 H57 118(7) . . ?
O60 C58 C57 109.0(8) . . ?
O60 C58 C59 107.4(8) . . ?
C57 C58 C59 109.6(8) . . ?
O60 C58 H58 97(7) . . ?
C57 C58 H58 115(7) . . ?
C59 C58 H58 118(7) . . ?
C50 C59 C58 110(2) . . ?
C50B C59 C58 105(2) . . ?
C50 C59 H59A 109.6 . . ?
C58 C59 H59A 109.6 . . ?
C50 C59 H59B 109.6 . . ?
C58 C59 H59B 109.6 . . ?
H59A C59 H59B 108.1 . . ?
C58 O60 Si61 125.3(7) . . ?
O60 Si61 C66B 112.3(9) . . ?
O60 Si61 C72 107.6(9) . . ?
O60 Si61 C62 103.3(5) . . ?
C66B Si61 C62 109.1(11) . . ?
C72 Si61 C62 116.0(9) . . ?
O60 Si61 C66 106.5(7) . . ?
C72 Si61 C66 108.9(10) . . ?
C62 Si61 C66 113.8(8) . . ?
O60 Si61 C72B 110.6(11) . . ?
C66B Si61 C72B 101.7(13) . . ?
C62 Si61 C72B 120.1(10) . . ?
C65 C62 C63 111.1(12) . . ?
C65 C62 C64 107.5(11) . . ?
C63 C62 C64 107.4(13) . . ?
C65 C62 Si61 113.6(10) . . ?
C63 C62 Si61 111.1(9) . . ?
C64 C62 Si61 105.6(9) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O11 C10 C15 106(2) . . ?
O11 C10 C19 117.8(19) . . ?
C15 C10 C19 109.4(19) . . ?
O11 C10 C8 105.3(17) . . ?
C15 C10 C8 111(2) . . ?
C19 C10 C8 107.2(15) . . ?
C13 O11 C10 110.9(19) . . ?
O12 C13 O11 124(3) . . ?
O12 C13 C14 128(3) . . ?
O11 C13 C14 107(2) . . ?
C15 C14 C13 106(3) . . ?
C15 C14 H14 126.9 . . ?
C13 C14 H14 126.9 . . ?
C14 C15 C16 135(4) . . ?
C14 C15 C10 109(3) . . ?
C16 C15 C10 116(3) . . ?
C27 C26 C31 120.0 . . ?
C27 C26 Si21 121.1(9) . . ?
C31 C26 Si21 118.7(9) . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C26 120.0 . . ?
C30 C31 H31 120.0 . . ?
C26 C31 H31 120.0 . . ?
C33 C32 C37 120.0 . . ?
C33 C32 Si21 118.3(9) . . ?
C37 C32 Si21 121.6(9) . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C32 120.0 . . ?
C36 C37 H37 120.0 . . ?
C32 C37 H37 120.0 . . ?
O41 C42 N43 122(2) . . ?
O41 C42 C47 119.4(18) . . ?
N43 C42 C47 118.9(16) . . ?
C42 N43 C44 130.4(17) . . ?
C42 N43 H43 114.8 . . ?
C44 N43 H43 114.8 . . ?
N43 C44 C45 109.4(15) . . ?
N43 C44 H44A 109.8 . . ?
C45 C44 H44A 109.8 . . ?
N43 C44 H44B 109.8 . . ?
C45 C44 H44B 109.8 . . ?
H44A C44 H44B 108.2 . . ?
C46 C45 C44 110.4(17) . . ?
C46 C45 H45A 109.6 . . ?
C44 C45 H45A 109.6 . . ?
C46 C45 H45B 109.6 . . ?
C44 C45 H45B 109.6 . . ?
H45A C45 H45B 108.1 . . ?
C45 C46 C47 109.4(16) . . ?
C45 C46 H46A 109.8 . . ?
C47 C46 H46A 109.8 . . ?
C45 C46 H46B 109.8 . . ?
C47 C46 H46B 109.8 . . ?
H46A C46 H46B 108.2 . . ?
C42 C47 C46 106.7(15) . . ?
C42 C47 C48 108.5(16) . . ?
C46 C47 C48 111.3(15) . . ?
C42 C47 C57 107.0(17) . . ?
C46 C47 C57 113.1(16) . . ?
C48 C47 C57 110.1(14) . . ?
C49 C48 C50 116(3) . . ?
C49 C48 C47 114.8(18) . . ?
C50 C48 C47 104(2) . . ?
C49 C48 H48 107.2 . . ?
C50 C48 H48 107.2 . . ?
C47 C48 H48 107.2 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C55 C50 O51 106(4) . . ?
C55 C50 C59 115(4) . . ?
O51 C50 C59 123(3) . . ?
C55 C50 C48 111(3) . . ?
O51 C50 C48 97(3) . . ?
C59 C50 C48 104(3) . . ?
C53 O51 C50 109(3) . . ?
O52 C53 O51 123(3) . . ?
O52 C53 C54 130(3) . . ?
O51 C53 C54 107(2) . . ?
C55 C54 C53 106(3) . . ?
C55 C54 H54 126.8 . . ?
C53 C54 H54 126.8 . . ?
C54 C55 C50 110(3) . . ?
C54 C55 C56 134(3) . . ?
C50 C55 C56 115(4) . . ?
C67 C66 C71 120.0 . . ?
C67 C66 Si61 121.7(11) . . ?
C71 C66 Si61 118.3(11) . . ?
C68 C67 C66 120.0 . . ?
C68 C67 H67 120.0 . . ?
C66 C67 H67 120.0 . . ?
C67 C68 C69 120.0 . . ?
C67 C68 H68 120.0 . . ?
C69 C68 H68 120.0 . . ?
C70 C69 C68 120.0 . . ?
C70 C69 H69 120.0 . . ?
C68 C69 H69 120.0 . . ?
C69 C70 C71 120.0 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 H70 120.0 . . ?
C70 C71 C66 120.0 . . ?
C70 C71 H71 120.0 . . ?
C66 C71 H71 120.0 . . ?
C73 C72 C77 120.0 . . ?
C73 C72 Si61 117.1(11) . . ?
C77 C72 Si61 122.6(11) . . ?
C72 C73 C74 120.0 . . ?
C72 C73 H73 120.0 . . ?
C74 C73 H73 120.0 . . ?
C75 C74 C73 120.0 . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C76 C75 C74 120.0 . . ?
C76 C75 H75 120.0 . . ?
C74 C75 H75 120.0 . . ?
C77 C76 C75 120.0 . . ?
C77 C76 H76 120.0 . . ?
C75 C76 H76 120.0 . . ?
C76 C77 C72 120.0 . . ?
C76 C77 H77 120.0 . . ?
C72 C77 H77 120.0 . . ?
C8 C10B O11B 126(4) . . ?
C8 C10B C15B 112(4) . . ?
O11B C10B C15B 102(4) . . ?
C8 C10B C19 118(4) . . ?
O11B C10B C19 93(3) . . ?
C15B C10B C19 103(4) . . ?
C10B O11B C13B 102(3) . . ?
O12B C13B C14B 128(4) . . ?
O12B C13B O11B 111(4) . . ?
C14B C13B O11B 111(3) . . ?
C15B C14B C13B 104(5) . . ?
C15B C14B H14G 128.2 . . ?
C13B C14B H14G 128.2 . . ?
C14B C15B C16 139(6) . . ?
C14B C15B C10B 109(5) . . ?
C16 C15B C10B 111(5) . . ?
C27B C26B C31B 120.0 . . ?
C27B C26B Si21 121(2) . . ?
C31B C26B Si21 118(2) . . ?
C26B C27B C28B 120.0 . . ?
C26B C27B H27G 120.0 . . ?
C28B C27B H27G 120.0 . . ?
C29B C28B C27B 120.0 . . ?
C29B C28B H28G 120.0 . . ?
C27B C28B H28G 120.0 . . ?
C28B C29B C30B 120.0 . . ?
C28B C29B H29G 120.0 . . ?
C30B C29B H29G 120.0 . . ?
C31B C30B C29B 120.0 . . ?
C31B C30B H30G 120.0 . . ?
C29B C30B H30G 120.0 . . ?
C30B C31B C26B 120.0 . . ?
C30B C31B H31G 120.0 . . ?
C26B C31B H31G 120.0 . . ?
C33B C32B C37B 120.0 . . ?
C33B C32B Si21 117.3(17) . . ?
C37B C32B Si21 120.8(18) . . ?
C32B C33B C34B 120.0 . . ?
C32B C33B H33G 120.0 . . ?
C34B C33B H33G 120.0 . . ?
C35B C34B C33B 120.0 . . ?
C35B C34B H34G 120.0 . . ?
C33B C34B H34G 120.0 . . ?
C34B C35B C36B 120.0 . . ?
C34B C35B H35G 120.0 . . ?
C36B C35B H35G 120.0 . . ?
C37B C36B C35B 120.0 . . ?
C37B C36B H36G 120.0 . . ?
C35B C36B H36G 120.0 . . ?
C36B C37B C32B 120.0 . . ?
C36B C37B H37G 120.0 . . ?
C32B C37B H37G 120.0 . . ?
O41B C42B N43B 123(2) . . ?
O41B C42B C47B 119(2) . . ?
N43B C42B C47B 116.1(18) . . ?
C42B N43B C44B 131(2) . . ?
C42B N43B H43G 114.7 . . ?
C44B N43B H43G 114.7 . . ?
N43B C44B C45B 112.7(18) . . ?
N43B C44B H44G 109.0 . . ?
C45B C44B H44G 109.0 . . ?
N43B C44B H44H 109.0 . . ?
C45B C44B H44H 109.0 . . ?
H44G C44B H44H 107.8 . . ?
C46B C45B C44B 107.3(19) . . ?
C46B C45B H45G 110.2 . . ?
C44B C45B H45G 110.2 . . ?
C46B C45B H45H 110.2 . . ?
C44B C45B H45H 110.2 . . ?
H45G C45B H45H 108.5 . . ?
C45B C46B C47B 111.5(18) . . ?
C45B C46B H46G 109.3 . . ?
C47B C46B H46G 109.3 . . ?
C45B C46B H46H 109.3 . . ?
C47B C46B H46H 109.3 . . ?
H46G C46B H46H 108.0 . . ?
C57 C47B C46B 111.6(18) . . ?
C57 C47B C42B 111(2) . . ?
C46B C47B C42B 108.9(17) . . ?
C57 C47B C48B 101.8(17) . . ?
C46B C47B C48B 112.2(18) . . ?
C42B C47B C48B 111.5(19) . . ?
C49B C48B C50B 107(3) . . ?
C49B C48B C47B 117(2) . . ?
C50B C48B C47B 113(3) . . ?
C49B C48B H48G 106.3 . . ?
C50B C48B H48G 106.3 . . ?
C47B C48B H48G 106.3 . . ?
C48B C49B H49G 109.5 . . ?
C48B C49B H49H 109.5 . . ?
H49G C49B H49H 109.5 . . ?
C48B C49B H49I 109.5 . . ?
H49G C49B H49I 109.5 . . ?
H49H C49B H49I 109.5 . . ?
C48B C50B C59 115(4) . . ?
C48B C50B O51B 128(4) . . ?
C59 C50B O51B 99(3) . . ?
C48B C50B C55B 109(4) . . ?
C59 C50B C55B 101(4) . . ?
O51B C50B C55B 102(4) . . ?
C53B O51B C50B 107(3) . . ?
O52B C53B O51B 118(3) . . ?
O52B C53B C54B 133(3) . . ?
O51B C53B C54B 107(3) . . ?
C55B C54B C53B 115(4) . . ?
C55B C54B H54G 122.3 . . ?
C53B C54B H54G 122.3 . . ?
C54B C55B C56 143(4) . . ?
C54B C55B C50B 106(4) . . ?
C56 C55B C50B 112(4) . . ?
C67B C66B C71B 120.0 . . ?
C67B C66B Si61 120.5(14) . . ?
C71B C66B Si61 119.5(14) . . ?
C68B C67B C66B 120.0 . . ?
C68B C67B H67G 120.0 . . ?
C66B C67B H67G 120.0 . . ?
C67B C68B C69B 120.0 . . ?
C67B C68B H68G 120.0 . . ?
C69B C68B H68G 120.0 . . ?
C70B C69B C68B 120.0 . . ?
C70B C69B H69G 120.0 . . ?
C68B C69B H69G 120.0 . . ?
C71B C70B C69B 120.0 . . ?
C71B C70B H70G 120.0 . . ?
C69B C70B H70G 120.0 . . ?
C70B C71B C66B 120.0 . . ?
C70B C71B H71G 120.0 . . ?
C66B C71B H71G 120.0 . . ?
C73B C72B C77B 120.0 . . ?
C73B C72B Si61 116.8(14) . . ?
C77B C72B Si61 123.0(14) . . ?
C74B C73B C72B 120.0 . . ?
C74B C73B H73G 120.0 . . ?
C72B C73B H73G 120.0 . . ?
C73B C74B C75B 120.0 . . ?
C73B C74B H74G 120.0 . . ?
C75B C74B H74G 120.0 . . ?
C76B C75B C74B 120.0 . . ?
C76B C75B H75G 120.0 . . ?
C74B C75B H75G 120.0 . . ?
C75B C76B C77B 120.0 . . ?
C75B C76B H76G 120.0 . . ?
C77B C76B H76G 120.0 . . ?
C76B C77B C72B 120.0 . . ?
C76B C77B H77G 120.0 . . ?
C72B C77B H77G 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C2 N3 C4 -174.4(12) . . . . ?
C7 C2 N3 C4 6.6(18) . . . . ?
C2 N3 C4 C5 -12.1(18) . . . . ?
N3 C4 C5 C6 38.8(15) . . . . ?
C4 C5 C6 C7 -63.5(13) . . . . ?
C5 C6 C7 C2 56.3(11) . . . . ?
C5 C6 C7 C17 -61.7(11) . . . . ?
C5 C6 C7 C8 176.3(9) . . . . ?
O1 C2 C7 C6 153.7(11) . . . . ?
N3 C2 C7 C6 -27.3(13) . . . . ?
O1 C2 C7 C17 -86.2(12) . . . . ?
N3 C2 C7 C17 92.8(11) . . . . ?
O1 C2 C7 C8 31.1(14) . . . . ?
N3 C2 C7 C8 -149.9(10) . . . . ?
C6 C7 C8 C10B 115(3) . . . . ?
C2 C7 C8 C10B -126(3) . . . . ?
C17 C7 C8 C10B -9(3) . . . . ?
C6 C7 C8 C9 -14.0(14) . . . . ?
C2 C7 C8 C9 105.6(12) . . . . ?
C17 C7 C8 C9 -137.5(11) . . . . ?
C6 C7 C8 C10 113.9(13) . . . . ?
C2 C7 C8 C10 -126.5(12) . . . . ?
C17 C7 C8 C10 -9.6(14) . . . . ?
C15 C16 C17 C18 61.7(16) . . . . ?
C15B C16 C17 C18 71(3) . . . . ?
C15 C16 C17 C7 -60.5(16) . . . . ?
C15B C16 C17 C7 -51(3) . . . . ?
C6 C7 C17 C18 -177.2(8) . . . . ?
C2 C7 C17 C18 64.8(10) . . . . ?
C8 C7 C17 C18 -52.8(10) . . . . ?
C6 C7 C17 C16 -57.3(10) . . . . ?
C2 C7 C17 C16 -175.4(8) . . . . ?
C8 C7 C17 C16 67.0(10) . . . . ?
C16 C17 C18 O20 58.8(10) . . . . ?
C7 C17 C18 O20 179.3(7) . . . . ?
C16 C17 C18 C19 -60.5(11) . . . . ?
C7 C17 C18 C19 60.0(11) . . . . ?
O20 C18 C19 C10 -119.4(13) . . . . ?
C17 C18 C19 C10 0.8(15) . . . . ?
O20 C18 C19 C10B -131(2) . . . . ?
C17 C18 C19 C10B -11(2) . . . . ?
C17 C18 O20 Si21 89.0(10) . . . . ?
C19 C18 O20 Si21 -151.6(8) . . . . ?
C18 O20 Si21 C26B 66.9(17) . . . . ?
C18 O20 Si21 C32B -54.5(14) . . . . ?
C18 O20 Si21 C22 -173.5(8) . . . . ?
C18 O20 Si21 C32 -47.5(10) . . . . ?
C18 O20 Si21 C26 71.6(11) . . . . ?
O20 Si21 C22 C23 172.8(8) . . . . ?
C26B Si21 C22 C23 -73.9(16) . . . . ?
C32B Si21 C22 C23 50.2(15) . . . . ?
C32 Si21 C22 C23 53.9(11) . . . . ?
C26 Si21 C22 C23 -71.2(10) . . . . ?
O20 Si21 C22 C25 -67.9(10) . . . . ?
C26B Si21 C22 C25 45.4(17) . . . . ?
C32B Si21 C22 C25 169.6(15) . . . . ?
C32 Si21 C22 C25 173.3(11) . . . . ?
C26 Si21 C22 C25 48.1(12) . . . . ?
O20 Si21 C22 C24 50.9(10) . . . . ?
C26B Si21 C22 C24 164.2(15) . . . . ?
C32B Si21 C22 C24 -71.7(15) . . . . ?
C32 Si21 C22 C24 -67.9(11) . . . . ?
C26 Si21 C22 C24 166.9(10) . . . . ?
C55B C56 C57 C58 62(2) . . . . ?
C55 C56 C57 C58 68.2(16) . . . . ?
C55B C56 C57 C47B -64(2) . . . . ?
C55 C56 C57 C47 -45.5(18) . . . . ?
C47B C57 C58 O60 -168.8(12) . . . . ?
C56 C57 C58 O60 66.6(11) . . . . ?
C47 C57 C58 O60 -178.0(10) . . . . ?
C47B C57 C58 C59 73.8(14) . . . . ?
C56 C57 C58 C59 -50.7(11) . . . . ?
C47 C57 C58 C59 64.7(12) . . . . ?
O60 C58 C59 C50 -130(2) . . . . ?
C57 C58 C59 C50 -12(2) . . . . ?
O60 C58 C59 C50B -134(2) . . . . ?
C57 C58 C59 C50B -16(2) . . . . ?
C57 C58 O60 Si61 100.6(9) . . . . ?
C59 C58 O60 Si61 -140.7(8) . . . . ?
C58 O60 Si61 C66B 71.7(14) . . . . ?
C58 O60 Si61 C72 -47.7(11) . . . . ?
C58 O60 Si61 C62 -170.9(8) . . . . ?
C58 O60 Si61 C66 68.9(11) . . . . ?
C58 O60 Si61 C72B -41.1(12) . . . . ?
O60 Si61 C62 C65 176.9(10) . . . . ?
C66B Si61 C62 C65 -63.5(14) . . . . ?
C72 Si61 C62 C65 59.5(14) . . . . ?
C66 Si61 C62 C65 -68.1(13) . . . . ?
C72B Si61 C62 C65 53.1(16) . . . . ?
O60 Si61 C62 C63 50.7(12) . . . . ?
C66B Si61 C62 C63 170.3(14) . . . . ?
C72 Si61 C62 C63 -66.7(15) . . . . ?
C66 Si61 C62 C63 165.7(12) . . . . ?
C72B Si61 C62 C63 -73.1(16) . . . . ?
O60 Si61 C62 C64 -65.4(9) . . . . ?
C66B Si61 C62 C64 54.1(13) . . . . ?
C72 Si61 C62 C64 177.1(11) . . . . ?
C66 Si61 C62 C64 49.6(12) . . . . ?
C72B Si61 C62 C64 170.8(13) . . . . ?
C18 C19 C10 O11 177.4(16) . . . . ?
C18 C19 C10 C15 56(2) . . . . ?
C18 C19 C10 C8 -64.3(16) . . . . ?
C9 C8 C10 O11 -36(2) . . . . ?
C7 C8 C10 O11 -164.8(14) . . . . ?
C9 C8 C10 C15 78(2) . . . . ?
C7 C8 C10 C15 -50(2) . . . . ?
C9 C8 C10 C19 -162.3(13) . . . . ?
C7 C8 C10 C19 69.0(16) . . . . ?
C15 C10 O11 C13 -5(3) . . . . ?
C19 C10 O11 C13 -128(2) . . . . ?
C8 C10 O11 C13 112(2) . . . . ?
C10 O11 C13 O12 177(3) . . . . ?
C10 O11 C13 C14 11(3) . . . . ?
O12 C13 C14 C15 -179(3) . . . . ?
O11 C13 C14 C15 -14(3) . . . . ?
C13 C14 C15 C16 -169(3) . . . . ?
C13 C14 C15 C10 10(3) . . . . ?
C17 C16 C15 C14 175(3) . . . . ?
C17 C16 C15 C10 -3(3) . . . . ?
O11 C10 C15 C14 -4(3) . . . . ?
C19 C10 C15 C14 124(2) . . . . ?
C8 C10 C15 C14 -118(2) . . . . ?
O11 C10 C15 C16 175(2) . . . . ?
C19 C10 C15 C16 -57(3) . . . . ?
C8 C10 C15 C16 61(3) . . . . ?
C31 C26 C27 C28 0.0 . . . . ?
Si21 C26 C27 C28 -174.0(14) . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C30 C31 C26 0.0 . . . . ?
C27 C26 C31 C30 0.0 . . . . ?
Si21 C26 C31 C30 174.2(14) . . . . ?
C37 C32 C33 C34 0.0 . . . . ?
Si21 C32 C33 C34 -177.0(12) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 C32 0.0 . . . . ?
C33 C32 C37 C36 0.0 . . . . ?
Si21 C32 C37 C36 176.9(13) . . . . ?
O41 C42 N43 C44 -170(3) . . . . ?
C47 C42 N43 C44 7(4) . . . . ?
C42 N43 C44 C45 -12(4) . . . . ?
N43 C44 C45 C46 40(3) . . . . ?
C44 C45 C46 C47 -66(2) . . . . ?
O41 C42 C47 C46 148(3) . . . . ?
N43 C42 C47 C46 -29(3) . . . . ?
O41 C42 C47 C48 28(4) . . . . ?
N43 C42 C47 C48 -149(2) . . . . ?
O41 C42 C47 C57 -90(3) . . . . ?
N43 C42 C47 C57 93(3) . . . . ?
C45 C46 C47 C42 58(2) . . . . ?
C45 C46 C47 C48 176.0(18) . . . . ?
C45 C46 C47 C57 -60(2) . . . . ?
C58 C57 C47 C42 73.3(13) . . . . ?
C56 C57 C47 C42 -170.9(11) . . . . ?
C58 C57 C47 C46 -169.6(13) . . . . ?
C56 C57 C47 C46 -53.7(16) . . . . ?
C58 C57 C47 C48 -44.4(16) . . . . ?
C56 C57 C47 C48 71.4(15) . . . . ?
C42 C47 C48 C49 94(3) . . . . ?
C46 C47 C48 C49 -23(3) . . . . ?
C57 C47 C48 C49 -149(2) . . . . ?
C42 C47 C48 C50 -139(3) . . . . ?
C46 C47 C48 C50 104(3) . . . . ?
C57 C47 C48 C50 -22(3) . . . . ?
C58 C59 C50 C55 61(4) . . . . ?
C58 C59 C50 O51 -167(3) . . . . ?
C58 C59 C50 C48 -60(3) . . . . ?
C49 C48 C50 C55 82(4) . . . . ?
C47 C48 C50 C55 -45(4) . . . . ?
C49 C48 C50 O51 -29(4) . . . . ?
C47 C48 C50 O51 -156(2) . . . . ?
C49 C48 C50 C59 -155(3) . . . . ?
C47 C48 C50 C59 78(3) . . . . ?
C55 C50 O51 C53 10(4) . . . . ?
C59 C50 O51 C53 -125(4) . . . . ?
C48 C50 O51 C53 124(3) . . . . ?
C50 O51 C53 O52 170(3) . . . . ?
C50 O51 C53 C54 -7(3) . . . . ?
O52 C53 C54 C55 -175(3) . . . . ?
O51 C53 C54 C55 2(3) . . . . ?
C53 C54 C55 C50 5(4) . . . . ?
C53 C54 C55 C56 174(3) . . . . ?
O51 C50 C55 C54 -9(4) . . . . ?
C59 C50 C55 C54 130(3) . . . . ?
C48 C50 C55 C54 -113(4) . . . . ?
O51 C50 C55 C56 179(2) . . . . ?
C59 C50 C55 C56 -41(4) . . . . ?
C48 C50 C55 C56 76(4) . . . . ?
C57 C56 C55 C54 168(3) . . . . ?
C57 C56 C55 C50 -23(3) . . . . ?
C71 C66 C67 C68 0.0 . . . . ?
Si61 C66 C67 C68 179.1(17) . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C69 C70 C71 C66 0.0 . . . . ?
C67 C66 C71 C70 0.0 . . . . ?
Si61 C66 C71 C70 -179.1(17) . . . . ?
O60 Si61 C72 C73 85.9(11) . . . . ?
C62 Si61 C72 C73 -159.0(10) . . . . ?
C66 Si61 C72 C73 -29.1(13) . . . . ?
O60 Si61 C72 C77 -88.6(15) . . . . ?
C62 Si61 C72 C77 26.5(18) . . . . ?
C66 Si61 C72 C77 156.4(14) . . . . ?
C77 C72 C73 C74 0.0 . . . . ?
Si61 C72 C73 C74 -174.7(17) . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
C74 C75 C76 C77 0.0 . . . . ?
C75 C76 C77 C72 0.0 . . . . ?
C73 C72 C77 C76 0.0 . . . . ?
Si61 C72 C77 C76 174.4(18) . . . . ?
C9 C8 C10B O11B -49(6) . . . . ?
C7 C8 C10B O11B -179(4) . . . . ?
C9 C8 C10B C15B 75(4) . . . . ?
C7 C8 C10B C15B -55(4) . . . . ?
C9 C8 C10B C19 -166(3) . . . . ?
C7 C8 C10B C19 64(4) . . . . ?
C18 C19 C10B C8 -56(4) . . . . ?
C18 C19 C10B O11B 170(2) . . . . ?
C18 C19 C10B C15B 68(4) . . . . ?
C8 C10B O11B C13B 121(5) . . . . ?
C15B C10B O11B C13B -7(4) . . . . ?
C19 C10B O11B C13B -112(3) . . . . ?
C10B O11B C13B O12B -163(4) . . . . ?
C10B O11B C13B C14B -14(5) . . . . ?
O12B C13B C14B C15B 174(5) . . . . ?
O11B C13B C14B C15B 31(5) . . . . ?
C13B C14B C15B C16 143(7) . . . . ?
C13B C14B C15B C10B -36(6) . . . . ?
C17 C16 C15B C14B 172(7) . . . . ?
C17 C16 C15B C10B -9(4) . . . . ?
C8 C10B C15B C14B -110(5) . . . . ?
O11B C10B C15B C14B 27(5) . . . . ?
C19 C10B C15B C14B 123(4) . . . . ?
C8 C10B C15B C16 71(5) . . . . ?
O11B C10B C15B C16 -152(4) . . . . ?
C19 C10B C15B C16 -56(5) . . . . ?
O20 Si21 C26B C27B -171.0(17) . . . . ?
C32B Si21 C26B C27B -47(2) . . . . ?
C22 Si21 C26B C27B 77(2) . . . . ?
O20 Si21 C26B C31B 17(2) . . . . ?
C32B Si21 C26B C31B 142(2) . . . . ?
C22 Si21 C26B C31B -95(2) . . . . ?
C31B C26B C27B C28B 0.0 . . . . ?
Si21 C26B C27B C28B -171(3) . . . . ?
C26B C27B C28B C29B 0.0 . . . . ?
C27B C28B C29B C30B 0.0 . . . . ?
C28B C29B C30B C31B 0.0 . . . . ?
C29B C30B C31B C26B 0.0 . . . . ?
C27B C26B C31B C30B 0.0 . . . . ?
Si21 C26B C31B C30B 172(3) . . . . ?
O20 Si21 C32B C33B 88.1(18) . . . . ?
C26B Si21 C32B C33B -30(2) . . . . ?
C22 Si21 C32B C33B -156.3(16) . . . . ?
O20 Si21 C32B C37B -76(2) . . . . ?
C26B Si21 C32B C37B 165(2) . . . . ?
C22 Si21 C32B C37B 39(2) . . . . ?
C37B C32B C33B C34B 0.0 . . . . ?
Si21 C32B C33B C34B -164(3) . . . . ?
C32B C33B C34B C35B 0.0 . . . . ?
C33B C34B C35B C36B 0.0 . . . . ?
C34B C35B C36B C37B 0.0 . . . . ?
C35B C36B C37B C32B 0.0 . . . . ?
C33B C32B C37B C36B 0.0 . . . . ?
Si21 C32B C37B C36B 164(3) . . . . ?
O41B C42B N43B C44B 173(4) . . . . ?
C47B C42B N43B C44B 8(5) . . . . ?
C42B N43B C44B C45B -14(5) . . . . ?
N43B C44B C45B C46B 40(3) . . . . ?
C44B C45B C46B C47B -63(3) . . . . ?
C58 C57 C47B C46B -175.4(14) . . . . ?
C56 C57 C47B C46B -52.2(19) . . . . ?
C58 C57 C47B C42B 63.2(18) . . . . ?
C56 C57 C47B C42B -173.6(13) . . . . ?
C58 C57 C47B C48B -55.5(18) . . . . ?
C56 C57 C47B C48B 67.7(17) . . . . ?
C45B C46B C47B C57 -65(2) . . . . ?
C45B C46B C47B C42B 57(3) . . . . ?
C45B C46B C47B C48B -179(2) . . . . ?
O41B C42B C47B C57 -70(4) . . . . ?
N43B C42B C47B C57 95(3) . . . . ?
O41B C42B C47B C46B 167(3) . . . . ?
N43B C42B C47B C46B -28(4) . . . . ?
O41B C42B C47B C48B 42(4) . . . . ?
N43B C42B C47B C48B -152(3) . . . . ?
C57 C47B C48B C49B -134(3) . . . . ?
C46B C47B C48B C49B -15(4) . . . . ?
C42B C47B C48B C49B 108(3) . . . . ?
C57 C47B C48B C50B -9(3) . . . . ?
C46B C47B C48B C50B 110(3) . . . . ?
C42B C47B C48B C50B -127(3) . . . . ?
C49B C48B C50B C59 -167(4) . . . . ?
C47B C48B C50B C59 63(5) . . . . ?
C49B C48B C50B O51B -41(6) . . . . ?
C47B C48B C50B O51B -171(4) . . . . ?
C49B C48B C50B C55B 81(5) . . . . ?
C47B C48B C50B C55B -49(5) . . . . ?
C58 C59 C50B C48B -46(4) . . . . ?
C58 C59 C50B O51B 175(2) . . . . ?
C58 C59 C50B C55B 71(3) . . . . ?
C48B C50B O51B C53B 108(5) . . . . ?
C59 C50B O51B C53B -120(3) . . . . ?
C55B C50B O51B C53B -17(4) . . . . ?
C50B O51B C53B O52B -173(4) . . . . ?
C50B O51B C53B C54B 16(4) . . . . ?
O52B C53B C54B C55B -176(4) . . . . ?
O51B C53B C54B C55B -8(4) . . . . ?
C53B C54B C55B C56 174(5) . . . . ?
C53B C54B C55B C50B -4(5) . . . . ?
C57 C56 C55B C54B 179(5) . . . . ?
C57 C56 C55B C50B -2(4) . . . . ?
C48B C50B C55B C54B -124(4) . . . . ?
C59 C50B C55B C54B 115(4) . . . . ?
O51B C50B C55B C54B 13(4) . . . . ?
C48B C50B C55B C56 57(5) . . . . ?
C59 C50B C55B C56 -64(4) . . . . ?
O51B C50B C55B C56 -166(3) . . . . ?
O60 Si61 C66B C67B -169.5(13) . . . . ?
C62 Si61 C66B C67B 76.6(17) . . . . ?
C72B Si61 C66B C67B -51.3(19) . . . . ?
O60 Si61 C66B C71B 9(2) . . . . ?
C62 Si61 C66B C71B -104.9(16) . . . . ?
C72B Si61 C66B C71B 127.3(18) . . . . ?
C71B C66B C67B C68B 0.0 . . . . ?
Si61 C66B C67B C68B 179(2) . . . . ?
C66B C67B C68B C69B 0.0 . . . . ?
C67B C68B C69B C70B 0.0 . . . . ?
C68B C69B C70B C71B 0.0 . . . . ?
C69B C70B C71B C66B 0.0 . . . . ?
C67B C66B C71B C70B 0.0 . . . . ?
Si61 C66B C71B C70B -179(2) . . . . ?
C77B C72B C73B C74B 0.0 . . . . ?
Si61 C72B C73B C74B -175(2) . . . . ?
C72B C73B C74B C75B 0.0 . . . . ?
C73B C74B C75B C76B 0.0 . . . . ?
C74B C75B C76B C77B 0.0 . . . . ?
C75B C76B C77B C72B 0.0 . . . . ?
C73B C72B C77B C76B 0.0 . . . . ?
Si61 C72B C77B C76B 174(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3 O41 0.88 2.15 2.85(3) 135.9 . yes
N3 H3 O41B 0.88 2.09 2.85(4) 144.7 . yes
N43 H43 O1 0.88 2.05 2.91(2) 168.4 . yes
N43B H43G O1 0.88 2.04 2.87(3) 155.6 . yes

_refine_diff_density_max         0.655
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.106

# start Validation Reply Form
_vrf_PLAT340_A21273O_004         
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01689 Ang.  
RESPONSE: The weakly diffracted single crystal was result in low bond 
precision in spite of disorder treatment for structure partially.
;
# end Validation Reply Form

