# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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_23015z_a
_database_code_depnum_ccdc_archive 'CCDC 2251645'
loop_
_audit_author_name
_audit_author_address
'Alex Lovstedt'
;University of Minnesota
United States of America
;
_audit_update_record             
;
2023-03-25 deposited with the CCDC.	2023-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H32 Cl2 N2 O6, C H2 Cl2'
_chemical_formula_sum            'C42 H34 Cl4 N2 O6'
_chemical_formula_weight         804.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5264(8)
_cell_length_b                   12.3665(9)
_cell_length_c                   14.7242(8)
_cell_angle_alpha                88.001(2)
_cell_angle_beta                 88.826(2)
_cell_angle_gamma                64.702(2)
_cell_volume                     1896.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9331
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      29.57

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   0.7011
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.364
_shelx_estimated_absorpt_T_min   0.899
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7011
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
'SADABS, Krause, L. et al. J. Appl. Cryst. 48 (2015) 3-10'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro
_diffrn_measurement_device_type  'Bruker Photon-III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44925
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.954
_diffrn_reflns_theta_max         29.599
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10652
_reflns_number_gt                8797
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX4'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0518P)²+1.3286P] 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_number_reflns         10652
_refine_ls_number_parameters     494
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1234
_refine_ls_wR_factor_gt          0.1141
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.16256(4) 0.48648(4) -0.05615(3) 0.02973(9) Uani 1 1 d . . . . .
Cl2 Cl 0.17508(5) 1.31526(4) 0.16445(3) 0.03990(12) Uani 1 1 d . . . . .
O1 O 0.46008(13) 0.92951(12) 0.38801(11) 0.0446(4) Uani 1 1 d . . . . .
O2 O 0.27622(11) 1.08274(10) 0.42707(9) 0.0305(3) Uani 1 1 d . . . . .
O3 O 0.15121(11) 0.97734(13) 0.59994(8) 0.0352(3) Uani 1 1 d . . . . .
O4 O 0.35262(11) 0.95506(11) 0.61347(8) 0.0296(3) Uani 1 1 d . . . . .
O5 O 1.12501(14) 0.31052(14) 0.64152(12) 0.0529(4) Uani 1 1 d . . . . .
O6 O 0.69214(12) 0.13671(10) 0.09570(8) 0.0303(3) Uani 1 1 d . . . . .
N1 N 0.09689(11) 0.81088(11) 0.23952(8) 0.0205(2) Uani 1 1 d . . . . .
N2 N 0.00954(12) 0.92959(11) 0.24627(9) 0.0218(2) Uani 1 1 d . . . . .
C1 C 0.21050(13) 0.75143(12) 0.28734(10) 0.0190(3) Uani 1 1 d . . . . .
C2 C 0.25276(13) 0.78588(13) 0.36423(10) 0.0198(3) Uani 1 1 d . . . . .
C3 C 0.18742(13) 0.89285(13) 0.42279(10) 0.0212(3) Uani 1 1 d . . . . .
H3A H 0.122492 0.883603 0.463357 0.025 Uiso 1 1 calc R U . . .
H3B H 0.145903 0.967477 0.385504 0.025 Uiso 1 1 calc R U . . .
C4 C 0.30142(13) 0.89176(13) 0.47758(10) 0.0199(3) Uani 1 1 d . . . . .
C5 C 0.40130(14) 0.75918(13) 0.48212(10) 0.0223(3) Uani 1 1 d . . . . .
H5A H 0.490023 0.752504 0.480965 0.027 Uiso 1 1 calc R U . . .
H5B H 0.389040 0.717302 0.537436 0.027 Uiso 1 1 calc R U . . .
C6 C 0.37273(13) 0.70999(13) 0.39738(10) 0.0199(3) Uani 1 1 d . . . . .
C7 C 0.45191(13) 0.60127(13) 0.35623(10) 0.0201(3) Uani 1 1 d . . . . .
C8 C 0.40778(13) 0.56628(12) 0.27929(10) 0.0193(3) Uani 1 1 d . . . . .
C9 C 0.28623(13) 0.64261(12) 0.24458(10) 0.0191(3) Uani 1 1 d . . . . .
C10 C 0.21371(13) 0.63817(13) 0.16591(10) 0.0200(3) Uani 1 1 d . . . . .
C11 C 0.23518(14) 0.55762(13) 0.09566(10) 0.0216(3) Uani 1 1 d . . . . .
H11 H 0.312710 0.486640 0.092180 0.026 Uiso 1 1 calc R U . . .
C12 C 0.13952(15) 0.58513(14) 0.03162(10) 0.0237(3) Uani 1 1 d . . . . .
C13 C 0.02474(15) 0.68911(14) 0.03317(11) 0.0257(3) Uani 1 1 d . . . . .
H13 H -0.038288 0.703710 -0.012028 0.031 Uiso 1 1 calc R U . . .
C14 C 0.00298(14) 0.77102(14) 0.10085(11) 0.0239(3) Uani 1 1 d . . . . .
H14 H -0.073942 0.842774 0.102740 0.029 Uiso 1 1 calc R U . . .
C15 C 0.09773(14) 0.74424(13) 0.16568(10) 0.0205(3) Uani 1 1 d . . . . .
C16 C 0.05307(14) 1.01811(13) 0.22585(10) 0.0217(3) Uani 1 1 d . . . . .
C17 C 0.17136(15) 0.99290(14) 0.18470(11) 0.0255(3) Uani 1 1 d . . . . .
H17 H 0.226688 0.913004 0.169734 0.031 Uiso 1 1 calc R U . . .
C18 C 0.20870(17) 1.08435(16) 0.16547(11) 0.0299(3) Uani 1 1 d . . . . .
H18 H 0.289421 1.067111 0.137427 0.036 Uiso 1 1 calc R U . . .
C19 C 0.12787(17) 1.20043(15) 0.18734(11) 0.0295(3) Uani 1 1 d . . . . .
C20 C 0.00991(17) 1.22737(15) 0.22693(12) 0.0311(3) Uani 1 1 d . . . . .
H20 H -0.045305 1.307720 0.240814 0.037 Uiso 1 1 calc R U . . .
C21 C -0.02799(16) 1.13661(14) 0.24648(11) 0.0272(3) Uani 1 1 d . . . . .
H21 H -0.109273 1.154907 0.273966 0.033 Uiso 1 1 calc R U . . .
C22 C 0.35848(15) 0.96709(14) 0.42562(10) 0.0235(3) Uani 1 1 d . . . . .
C23 C 0.31954(19) 1.16516(17) 0.38355(15) 0.0391(4) Uani 1 1 d . . . . .
H23A H 0.250460 1.246383 0.384825 0.059 Uiso 1 1 calc R U . . .
H23B H 0.343365 1.142706 0.320370 0.059 Uiso 1 1 calc R U . . .
H23C H 0.394265 1.162467 0.415859 0.059 Uiso 1 1 calc R U . . .
C24 C 0.25849(14) 0.94570(13) 0.57023(10) 0.0223(3) Uani 1 1 d . . . . .
C25 C 0.31871(17) 1.01847(16) 0.69817(11) 0.0303(3) Uani 1 1 d . . . . .
H25A H 0.394236 1.024465 0.722398 0.045 Uiso 1 1 calc R U . . .
H25B H 0.288488 0.974783 0.742184 0.045 Uiso 1 1 calc R U . . .
H25C H 0.250512 1.098953 0.687077 0.045 Uiso 1 1 calc R U . . .
C26 C 0.57512(14) 0.53190(13) 0.39590(10) 0.0215(3) Uani 1 1 d . . . . .
C27 C 0.67512(14) 0.48595(13) 0.43608(10) 0.0229(3) Uani 1 1 d . . . . .
C28 C 0.79068(14) 0.43974(13) 0.48826(10) 0.0221(3) Uani 1 1 d . . . . .
C29 C 0.89568(16) 0.33222(15) 0.46922(12) 0.0295(3) Uani 1 1 d . . . . .
H29 H 0.892198 0.286419 0.419743 0.035 Uiso 1 1 calc R U . . .
C30 C 1.00536(16) 0.29185(16) 0.52236(14) 0.0363(4) Uani 1 1 d . . . . .
H30 H 1.075992 0.218076 0.509424 0.044 Uiso 1 1 calc R U . . .
C31 C 1.01236(16) 0.35822(16) 0.59380(13) 0.0331(4) Uani 1 1 d . . . . .
C32 C 0.90958(18) 0.46475(17) 0.61429(13) 0.0355(4) Uani 1 1 d . . . . .
H32 H 0.913941 0.510395 0.663594 0.043 Uiso 1 1 calc R U . . .
C33 C 0.79995(17) 0.50390(15) 0.56164(12) 0.0311(3) Uani 1 1 d . . . . .
H33 H 0.728901 0.576730 0.576020 0.037 Uiso 1 1 calc R U . . .
C34 C 1.1394(3) 0.3785(2) 0.71351(18) 0.0583(7) Uani 1 1 d . . . . .
H34A H 1.224752 0.335541 0.740390 0.087 Uiso 1 1 calc R U . . .
H34B H 1.073690 0.389697 0.760137 0.087 Uiso 1 1 calc R U . . .
H34C H 1.129793 0.456671 0.689328 0.087 Uiso 1 1 calc R U . . .
C35 C 0.48779(13) 0.45185(12) 0.23427(10) 0.0200(3) Uani 1 1 d . . . . .
C36 C 0.44873(15) 0.35942(13) 0.23366(11) 0.0241(3) Uani 1 1 d . . . . .
H36 H 0.372970 0.367939 0.265578 0.029 Uiso 1 1 calc R U . . .
C37 C 0.51852(16) 0.25552(14) 0.18731(11) 0.0263(3) Uani 1 1 d . . . . .
H37 H 0.490292 0.193720 0.187264 0.032 Uiso 1 1 calc R U . . .
C38 C 0.63013(15) 0.24184(13) 0.14078(10) 0.0235(3) Uani 1 1 d . . . . .
C39 C 0.67196(15) 0.33160(14) 0.14198(11) 0.0262(3) Uani 1 1 d . . . . .
H39 H 0.748527 0.322337 0.110868 0.031 Uiso 1 1 calc R U . . .
C40 C 0.60094(15) 0.43545(14) 0.18911(11) 0.0254(3) Uani 1 1 d . . . . .
H40 H 0.630460 0.496298 0.190399 0.031 Uiso 1 1 calc R U . . .
C41 C 0.79865(18) 0.12526(16) 0.03987(12) 0.0333(4) Uani 1 1 d . . . . .
H41A H 0.829910 0.049871 0.007675 0.050 Uiso 1 1 calc R U . . .
H41B H 0.867346 0.125603 0.077818 0.050 Uiso 1 1 calc R U . . .
H41C H 0.772108 0.192391 -0.004357 0.050 Uiso 1 1 calc R U . . .
H2 H -0.041(2) 0.939(2) 0.2925(18) 0.050 Uiso 1 1 d . U . . .
Cl3 Cl 0.36504(6) 0.09736(6) 0.92629(4) 0.05258(14) Uani 1 1 d . . . . .
Cl4 Cl 0.49810(7) 0.23719(7) 0.85942(7) 0.0915(3) Uani 1 1 d . . . . .
C42 C 0.4371(2) 0.19172(18) 0.95533(16) 0.0449(5) Uani 1 1 d . . . . .
H42A H 0.372783 0.263039 0.985515 0.054 Uiso 1 1 calc R U . . .
H42B H 0.507512 0.148702 0.998810 0.054 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 C12 1.7460(15) . ?
Cl2 C19 1.7452(17) . ?
O1 C22 1.192(2) . ?
O2 C22 1.3369(19) . ?
O2 C23 1.441(2) . ?
O3 C24 1.2040(19) . ?
O4 C24 1.3179(18) . ?
O4 C25 1.4523(19) . ?
O5 C31 1.372(2) . ?
O5 C34 1.430(3) . ?
O6 C38 1.3741(18) . ?
O6 C41 1.422(2) . ?
N1 C15 1.3845(18) . ?
N1 N2 1.3862(17) . ?
N1 C1 1.3892(18) . ?
N2 C16 1.4074(19) . ?
N2 H2 0.86(3) . ?
C1 C2 1.391(2) . ?
C1 C9 1.4149(19) . ?
C2 C6 1.3848(19) . ?
C2 C3 1.504(2) . ?
C3 C4 1.551(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C24 1.518(2) . ?
C4 C22 1.529(2) . ?
C4 C5 1.549(2) . ?
C5 C6 1.509(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.412(2) . ?
C7 C8 1.405(2) . ?
C7 C26 1.432(2) . ?
C8 C9 1.4073(19) . ?
C8 C35 1.4892(19) . ?
C9 C10 1.458(2) . ?
C10 C11 1.405(2) . ?
C10 C15 1.417(2) . ?
C11 C12 1.386(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.397(2) . ?
C13 C14 1.388(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(2) . ?
C14 H14 0.9500 . ?
C16 C17 1.393(2) . ?
C16 C21 1.401(2) . ?
C17 C18 1.390(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.376(3) . ?
C20 C21 1.387(2) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.203(2) . ?
C27 C28 1.432(2) . ?
C28 C33 1.395(2) . ?
C28 C29 1.396(2) . ?
C29 C30 1.391(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.381(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.382(3) . ?
C32 C33 1.387(2) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C40 1.390(2) . ?
C35 C36 1.396(2) . ?
C36 C37 1.385(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.392(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.387(2) . ?
C39 C40 1.393(2) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
Cl3 C42 1.764(2) . ?
Cl4 C42 1.745(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 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
C22 O2 C23 116.00(14) . . ?
C24 O4 C25 116.37(12) . . ?
C31 O5 C34 117.93(17) . . ?
C38 O6 C41 117.23(13) . . ?
C15 N1 N2 121.51(12) . . ?
C15 N1 C1 109.20(12) . . ?
N2 N1 C1 127.35(12) . . ?
N1 N2 C16 117.85(12) . . ?
N1 N2 H2 111.2(17) . . ?
C16 N2 H2 118.3(17) . . ?
N1 C1 C2 129.39(13) . . ?
N1 C1 C9 109.02(12) . . ?
C2 C1 C9 121.58(13) . . ?
C6 C2 C1 117.52(13) . . ?
C6 C2 C3 111.61(12) . . ?
C1 C2 C3 130.82(13) . . ?
C2 C3 C4 101.95(11) . . ?
C2 C3 H3A 111.4 . . ?
C4 C3 H3A 111.4 . . ?
C2 C3 H3B 111.4 . . ?
C4 C3 H3B 111.4 . . ?
H3A C3 H3B 109.2 . . ?
C24 C4 C22 107.67(12) . . ?
C24 C4 C5 113.62(12) . . ?
C22 C4 C5 109.60(12) . . ?
C24 C4 C3 111.57(12) . . ?
C22 C4 C3 108.96(12) . . ?
C5 C4 C3 105.35(11) . . ?
C6 C5 C4 102.51(11) . . ?
C6 C5 H5A 111.3 . . ?
C4 C5 H5A 111.3 . . ?
C6 C5 H5B 111.3 . . ?
C4 C5 H5B 111.3 . . ?
H5A C5 H5B 109.2 . . ?
C2 C6 C7 122.71(13) . . ?
C2 C6 C5 110.42(12) . . ?
C7 C6 C5 126.85(13) . . ?
C8 C7 C6 119.43(13) . . ?
C8 C7 C26 123.22(13) . . ?
C6 C7 C26 117.35(13) . . ?
C7 C8 C9 118.55(13) . . ?
C7 C8 C35 121.15(12) . . ?
C9 C8 C35 120.29(13) . . ?
C8 C9 C1 120.20(13) . . ?
C8 C9 C10 133.46(13) . . ?
C1 C9 C10 106.31(12) . . ?
C11 C10 C15 118.33(13) . . ?
C11 C10 C9 135.05(13) . . ?
C15 C10 C9 106.61(12) . . ?
C12 C11 C10 117.79(14) . . ?
C12 C11 H11 121.1 . . ?
C10 C11 H11 121.1 . . ?
C11 C12 C13 123.20(14) . . ?
C11 C12 Cl1 119.00(12) . . ?
C13 C12 Cl1 117.80(12) . . ?
C14 C13 C12 119.85(14) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 117.52(14) . . ?
C15 C14 H14 121.2 . . ?
C13 C14 H14 121.2 . . ?
N1 C15 C14 127.88(14) . . ?
N1 C15 C10 108.84(12) . . ?
C14 C15 C10 123.27(14) . . ?
C17 C16 C21 119.17(14) . . ?
C17 C16 N2 122.80(13) . . ?
C21 C16 N2 118.02(14) . . ?
C18 C17 C16 120.18(15) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 119.70(16) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C20 C19 C18 120.99(15) . . ?
C20 C19 Cl2 119.16(13) . . ?
C18 C19 Cl2 119.85(14) . . ?
C19 C20 C21 119.67(15) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C16 120.29(15) . . ?
C20 C21 H21 119.9 . . ?
C16 C21 H21 119.9 . . ?
O1 C22 O2 124.38(15) . . ?
O1 C22 C4 125.76(14) . . ?
O2 C22 C4 109.85(13) . . ?
O2 C23 H23A 109.5 . . ?
O2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O3 C24 O4 124.27(14) . . ?
O3 C24 C4 124.08(14) . . ?
O4 C24 C4 111.64(12) . . ?
O4 C25 H25A 109.5 . . ?
O4 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O4 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C7 171.65(16) . . ?
C26 C27 C28 175.36(16) . . ?
C33 C28 C29 117.89(14) . . ?
C33 C28 C27 119.22(14) . . ?
C29 C28 C27 122.89(14) . . ?
C30 C29 C28 120.28(16) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C31 C30 C29 120.49(16) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
O5 C31 C30 115.74(17) . . ?
O5 C31 C32 123.88(18) . . ?
C30 C31 C32 120.37(16) . . ?
C31 C32 C33 118.86(17) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 H32 120.6 . . ?
C32 C33 C28 122.10(16) . . ?
C32 C33 H33 119.0 . . ?
C28 C33 H33 119.0 . . ?
O5 C34 H34A 109.5 . . ?
O5 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O5 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C35 C36 118.12(13) . . ?
C40 C35 C8 121.10(13) . . ?
C36 C35 C8 120.74(13) . . ?
C37 C36 C35 121.15(14) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C36 C37 C38 119.87(14) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
O6 C38 C39 124.22(14) . . ?
O6 C38 C37 115.88(13) . . ?
C39 C38 C37 119.90(14) . . ?
C38 C39 C40 119.57(14) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C35 C40 C39 121.36(14) . . ?
C35 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
O6 C41 H41A 109.5 . . ?
O6 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O6 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Cl4 C42 Cl3 111.32(13) . . ?
Cl4 C42 H42A 109.4 . . ?
Cl3 C42 H42A 109.4 . . ?
Cl4 C42 H42B 109.4 . . ?
Cl3 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C15 N1 N2 C16 -102.22(16) . . . . ?
C1 N1 N2 C16 60.2(2) . . . . ?
C15 N1 C1 C2 178.21(15) . . . . ?
N2 N1 C1 C2 14.1(2) . . . . ?
C15 N1 C1 C9 -0.99(16) . . . . ?
N2 N1 C1 C9 -165.14(13) . . . . ?
N1 C1 C2 C6 -178.62(14) . . . . ?
C9 C1 C2 C6 0.5(2) . . . . ?
N1 C1 C2 C3 4.1(3) . . . . ?
C9 C1 C2 C3 -176.79(14) . . . . ?
C6 C2 C3 C4 17.63(16) . . . . ?
C1 C2 C3 C4 -164.96(15) . . . . ?
C2 C3 C4 C24 -150.97(12) . . . . ?
C2 C3 C4 C22 90.29(13) . . . . ?
C2 C3 C4 C5 -27.24(14) . . . . ?
C24 C4 C5 C6 149.54(12) . . . . ?
C22 C4 C5 C6 -89.98(13) . . . . ?
C3 C4 C5 C6 27.12(15) . . . . ?
C1 C2 C6 C7 0.2(2) . . . . ?
C3 C2 C6 C7 177.99(13) . . . . ?
C1 C2 C6 C5 -178.30(13) . . . . ?
C3 C2 C6 C5 -0.52(17) . . . . ?
C4 C5 C6 C2 -16.89(16) . . . . ?
C4 C5 C6 C7 164.68(14) . . . . ?
C2 C6 C7 C8 -1.1(2) . . . . ?
C5 C6 C7 C8 177.16(14) . . . . ?
C2 C6 C7 C26 178.70(14) . . . . ?
C5 C6 C7 C26 -3.1(2) . . . . ?
C6 C7 C8 C9 1.2(2) . . . . ?
C26 C7 C8 C9 -178.53(13) . . . . ?
C6 C7 C8 C35 -179.50(13) . . . . ?
C26 C7 C8 C35 0.7(2) . . . . ?
C7 C8 C9 C1 -0.6(2) . . . . ?
C35 C8 C9 C1 -179.85(13) . . . . ?
C7 C8 C9 C10 176.99(15) . . . . ?
C35 C8 C9 C10 -2.3(2) . . . . ?
N1 C1 C9 C8 178.97(13) . . . . ?
C2 C1 C9 C8 -0.3(2) . . . . ?
N1 C1 C9 C10 0.81(16) . . . . ?
C2 C1 C9 C10 -178.46(13) . . . . ?
C8 C9 C10 C11 0.6(3) . . . . ?
C1 C9 C10 C11 178.45(16) . . . . ?
C8 C9 C10 C15 -178.15(15) . . . . ?
C1 C9 C10 C15 -0.33(16) . . . . ?
C15 C10 C11 C12 -1.9(2) . . . . ?
C9 C10 C11 C12 179.42(15) . . . . ?
C10 C11 C12 C13 0.9(2) . . . . ?
C10 C11 C12 Cl1 -179.56(11) . . . . ?
C11 C12 C13 C14 0.5(2) . . . . ?
Cl1 C12 C13 C14 -179.05(12) . . . . ?
C12 C13 C14 C15 -0.8(2) . . . . ?
N2 N1 C15 C14 -15.0(2) . . . . ?
C1 N1 C15 C14 179.75(15) . . . . ?
N2 N1 C15 C10 166.02(13) . . . . ?
C1 N1 C15 C10 0.77(16) . . . . ?
C13 C14 C15 N1 -179.14(14) . . . . ?
C13 C14 C15 C10 -0.3(2) . . . . ?
C11 C10 C15 N1 -179.28(13) . . . . ?
C9 C10 C15 N1 -0.26(16) . . . . ?
C11 C10 C15 C14 1.7(2) . . . . ?
C9 C10 C15 C14 -179.30(14) . . . . ?
N1 N2 C16 C17 11.4(2) . . . . ?
N1 N2 C16 C21 -169.88(13) . . . . ?
C21 C16 C17 C18 0.8(2) . . . . ?
N2 C16 C17 C18 179.45(14) . . . . ?
C16 C17 C18 C19 0.0(2) . . . . ?
C17 C18 C19 C20 -0.8(3) . . . . ?
C17 C18 C19 Cl2 179.31(13) . . . . ?
C18 C19 C20 C21 0.9(3) . . . . ?
Cl2 C19 C20 C21 -179.21(13) . . . . ?
C19 C20 C21 C16 -0.2(2) . . . . ?
C17 C16 C21 C20 -0.7(2) . . . . ?
N2 C16 C21 C20 -179.41(15) . . . . ?
C23 O2 C22 O1 -3.3(2) . . . . ?
C23 O2 C22 C4 177.66(14) . . . . ?
C24 C4 C22 O1 129.44(18) . . . . ?
C5 C4 C22 O1 5.4(2) . . . . ?
C3 C4 C22 O1 -109.40(18) . . . . ?
C24 C4 C22 O2 -51.57(16) . . . . ?
C5 C4 C22 O2 -175.61(12) . . . . ?
C3 C4 C22 O2 69.59(15) . . . . ?
C25 O4 C24 O3 -6.2(2) . . . . ?
C25 O4 C24 C4 172.94(13) . . . . ?
C22 C4 C24 O3 124.52(17) . . . . ?
C5 C4 C24 O3 -113.91(17) . . . . ?
C3 C4 C24 O3 5.0(2) . . . . ?
C22 C4 C24 O4 -54.62(16) . . . . ?
C5 C4 C24 O4 66.95(17) . . . . ?
C3 C4 C24 O4 -174.13(13) . . . . ?
C33 C28 C29 C30 -0.1(3) . . . . ?
C27 C28 C29 C30 -179.97(16) . . . . ?
C28 C29 C30 C31 -0.8(3) . . . . ?
C34 O5 C31 C30 177.14(19) . . . . ?
C34 O5 C31 C32 -3.6(3) . . . . ?
C29 C30 C31 O5 -179.72(17) . . . . ?
C29 C30 C31 C32 1.0(3) . . . . ?
O5 C31 C32 C33 -179.52(18) . . . . ?
C30 C31 C32 C33 -0.3(3) . . . . ?
C31 C32 C33 C28 -0.6(3) . . . . ?
C29 C28 C33 C32 0.8(3) . . . . ?
C27 C28 C33 C32 -179.32(17) . . . . ?
C7 C8 C35 C40 -67.5(2) . . . . ?
C9 C8 C35 C40 111.69(17) . . . . ?
C7 C8 C35 C36 114.67(16) . . . . ?
C9 C8 C35 C36 -66.09(19) . . . . ?
C40 C35 C36 C37 -1.8(2) . . . . ?
C8 C35 C36 C37 176.07(14) . . . . ?
C35 C36 C37 C38 0.4(2) . . . . ?
C41 O6 C38 C39 -6.4(2) . . . . ?
C41 O6 C38 C37 173.61(15) . . . . ?
C36 C37 C38 O6 -179.12(14) . . . . ?
C36 C37 C38 C39 0.8(2) . . . . ?
O6 C38 C39 C40 179.30(15) . . . . ?
C37 C38 C39 C40 -0.7(2) . . . . ?
C36 C35 C40 C39 2.0(2) . . . . ?
C8 C35 C40 C39 -175.87(15) . . . . ?
C38 C39 C40 C35 -0.8(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
N2 H2 O3 0.86(3) 2.02(3) 2.8413(18) 157(2) 2_576 yes

_refine_diff_density_max         0.755
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.058

# start Validation Reply Form 
_vrf_PLAT220_23015z_a            
; 
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        3.1 Ratio 
RESPONSE: This carbon atoms is part of the central ring system and is correctly assigned. 
;
_vrf_PLAT244_23015z_a            
; 
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of        C42 Check 
RESPONSE: This atom is part of a dichloromethane solvent molecule. 
All atom types are assigned correctly. 
;
_vrf_PLAT911_23015z_a            
; 
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          7 Report 
RESPONSE: Due to the large size of the crystal there were many topped reflections, 
even during fast scan collections. As such, some reflections were lost. There 
were also some reflections that were affected by the beam stop. 
;
# end Validation Reply Form 


_exptl_crystal_recrystallization_method 'Vapour deposition'
####################################################################### 
# 
# 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_23003z
_database_code_depnum_ccdc_archive 'CCDC 2251646'
loop_
_audit_author_name
_audit_author_address
'Victor Young'
;University of Minnesota
United States of America
;
_audit_update_record             
;
2023-03-25 deposited with the CCDC.	2023-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            23003z
_chemical_melting_point          ?
_chemical_formula_moiety         '4(C31 H30 N2 O3 Si), C2 H3 N'
_chemical_formula_sum            'C126 H123 N9 O12 Si4'
_chemical_formula_weight         2067.69

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.824(4)
_cell_length_b                   19.935(6)
_cell_length_c                   24.553(8)
_cell_angle_alpha                105.035(7)
_cell_angle_beta                 102.319(7)
_cell_angle_gamma                97.010(8)
_cell_volume                     5363(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    2981
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      20.92

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_F_000             2188
_exptl_transmission_factor_min   0.6139
_exptl_transmission_factor_max   0.7447
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.124
_shelx_estimated_absorpt_T_min   0.990
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6139
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_special_details           'Prof. T. Hoye/D. Sneddon'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro-focus
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40278
_diffrn_reflns_av_unetI/netI     0.1358
_diffrn_reflns_av_R_equivalents  0.0964
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.912
_diffrn_reflns_theta_max         21.994
_diffrn_reflns_theta_full        21.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             13075
_reflns_number_gt                7246
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0717P)²+26.4674P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13075
_refine_ls_number_parameters     650
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1737
_refine_ls_R_factor_gt           0.0931
_refine_ls_wR_factor_ref         0.2564
_refine_ls_wR_factor_gt          0.2098
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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
Si1A Si 0.7382(3) -0.23709(13) 0.31997(11) 0.0515(7) Uani 1 1 d . . . . .
O1A O 0.7846(5) -0.0794(3) 0.3160(2) 0.0415(14) Uiso 1 1 d . . . . .
O2A O 0.8091(5) 0.2015(3) 0.4177(2) 0.0397(14) Uiso 1 1 d . . . . .
O3A O 0.8388(5) 0.2062(3) 0.5248(2) 0.0417(14) Uiso 1 1 d . . . . .
N1A N 0.8447(6) -0.0413(3) 0.5720(3) 0.0376(17) Uiso 1 1 d . . . . .
N2A N 0.8565(6) -0.1827(4) 0.5510(3) 0.0413(17) Uiso 1 1 d . . . . .
H2A H 0.834787 -0.228243 0.545565 0.050 Uiso 1 1 calc R U . . .
C1A C 0.9052(7) -0.0658(4) 0.6184(3) 0.039(2) Uiso 1 1 d . . . . .
C2A C 0.9639(7) -0.0212(5) 0.6723(4) 0.046(2) Uiso 1 1 d . . . . .
H2AA H 0.972574 0.028512 0.678994 0.055 Uiso 1 1 calc R U . . .
C3A C 1.0100(8) -0.0475(5) 0.7165(4) 0.056(3) Uiso 1 1 d . . . . .
H3A H 1.048074 -0.016007 0.754086 0.067 Uiso 1 1 calc R U . . .
C4A C 1.0018(8) -0.1203(5) 0.7070(4) 0.055(2) Uiso 1 1 d . . . . .
H4A H 1.030800 -0.138296 0.738412 0.066 Uiso 1 1 calc R U . . .
C5A C 0.9520(7) -0.1656(5) 0.6524(3) 0.045(2) Uiso 1 1 d . . . . .
H5A H 0.949924 -0.214999 0.645108 0.055 Uiso 1 1 calc R U . . .
C6A C 0.9041(7) -0.1383(4) 0.6073(3) 0.037(2) Uiso 1 1 d . . . . .
C7A C 0.8423(7) -0.1574(4) 0.5034(3) 0.039(2) Uiso 1 1 d . . . . .
C8A C 0.8306(7) -0.2018(4) 0.4469(3) 0.039(2) Uiso 1 1 d . . . . .
C9A C 0.8021(7) -0.1769(4) 0.3983(3) 0.042(2) Uiso 1 1 d . . . . .
C10A C 0.8060(7) -0.1035(4) 0.4100(3) 0.034(2) Uiso 1 1 d . . . . .
C11A C 0.7963(7) -0.0599(4) 0.3690(3) 0.036(2) Uiso 1 1 d . . . . .
C12A C 0.8085(7) 0.0141(4) 0.4052(3) 0.0308(19) Uiso 1 1 d . . . . .
C13A C 0.8026(7) 0.0742(4) 0.3869(3) 0.035(2) Uiso 1 1 d . . . . .
H13A H 0.791065 0.071609 0.346884 0.042 Uiso 1 1 calc R U . . .
C14A C 0.8141(7) 0.1375(4) 0.4286(3) 0.035(2) Uiso 1 1 d . . . . .
C15A C 0.8319(7) 0.1394(4) 0.4878(3) 0.034(2) Uiso 1 1 d . . . . .
C16A C 0.8400(6) 0.0795(4) 0.5059(3) 0.0315(19) Uiso 1 1 d . . . . .
H16A H 0.854804 0.081929 0.545998 0.038 Uiso 1 1 calc R U . . .
C17A C 0.8258(7) 0.0158(4) 0.4633(3) 0.0325(19) Uiso 1 1 d . . . . .
C18A C 0.8280(7) -0.0573(4) 0.4672(3) 0.035(2) Uiso 1 1 d . . . . .
C19A C 0.8371(7) -0.0847(4) 0.5136(3) 0.035(2) Uiso 1 1 d . . . . .
C20A C 0.7351(7) -0.0180(4) 0.5801(3) 0.037(2) Uiso 1 1 d . . . . .
C21A C 0.6295(8) -0.0506(5) 0.5423(4) 0.052(2) Uiso 1 1 d . . . . .
H21A H 0.626278 -0.088246 0.508754 0.062 Uiso 1 1 calc R U . . .
C22A C 0.5250(9) -0.0295(5) 0.5520(4) 0.064(3) Uiso 1 1 d . . . . .
H22A H 0.451495 -0.053324 0.525542 0.077 Uiso 1 1 calc R U . . .
C23A C 0.5290(8) 0.0265(5) 0.6005(4) 0.053(2) Uiso 1 1 d . . . . .
H23A H 0.458659 0.041269 0.607441 0.064 Uiso 1 1 calc R U . . .
C24A C 0.6353(8) 0.0594(5) 0.6375(4) 0.058(3) Uiso 1 1 d . . . . .
H24A H 0.639301 0.098408 0.670250 0.069 Uiso 1 1 calc R U . . .
C25A C 0.7387(9) 0.0371(5) 0.6283(4) 0.056(3) Uiso 1 1 d . . . . .
H25A H 0.811997 0.059960 0.655461 0.067 Uiso 1 1 calc R U . . .
C26A C 0.8579(8) -0.2758(4) 0.4422(4) 0.048(2) Uiso 1 1 d . . . . .
H26A H 0.875966 -0.295085 0.404708 0.072 Uiso 1 1 calc R U . . .
H26B H 0.789405 -0.306694 0.444811 0.072 Uiso 1 1 calc R U . . .
H26C H 0.925914 -0.273130 0.474060 0.072 Uiso 1 1 calc R U . . .
C27A C 0.6831(9) -0.3301(5) 0.3175(4) 0.073(3) Uiso 1 1 d . . . . .
H27A H 0.628541 -0.354865 0.279381 0.110 Uiso 1 1 calc R U . . .
H27B H 0.641993 -0.329765 0.348239 0.110 Uiso 1 1 calc R U . . .
H27C H 0.749790 -0.354436 0.323572 0.110 Uiso 1 1 calc R U . . .
C28A C 0.8519(8) -0.2368(5) 0.2778(4) 0.061(3) Uiso 1 1 d . . . . .
H28A H 0.815665 -0.262735 0.236645 0.092 Uiso 1 1 calc R U . . .
H28B H 0.915021 -0.259551 0.293359 0.092 Uiso 1 1 calc R U . . .
H28C H 0.884824 -0.187901 0.281059 0.092 Uiso 1 1 calc R U . . .
C29A C 0.6020(9) -0.2107(5) 0.2858(4) 0.069(3) Uiso 1 1 d . . . . .
H29A H 0.571211 -0.240864 0.245385 0.103 Uiso 1 1 calc R U . . .
H29B H 0.619821 -0.161218 0.286181 0.103 Uiso 1 1 calc R U . . .
H29C H 0.542856 -0.216040 0.307648 0.103 Uiso 1 1 calc R U . . .
C30A C 0.7661(7) 0.1983(4) 0.3575(3) 0.042(2) Uiso 1 1 d . . . . .
H30A H 0.750976 0.244821 0.354983 0.063 Uiso 1 1 calc R U . . .
H30B H 0.692893 0.163262 0.340123 0.063 Uiso 1 1 calc R U . . .
H30C H 0.825263 0.184715 0.336314 0.063 Uiso 1 1 calc R U . . .
C31A C 0.8498(8) 0.2117(5) 0.5851(4) 0.050(2) Uiso 1 1 d . . . . .
H31A H 0.849597 0.260592 0.606583 0.075 Uiso 1 1 calc R U . . .
H31B H 0.923797 0.198270 0.601317 0.075 Uiso 1 1 calc R U . . .
H31C H 0.783345 0.180133 0.588809 0.075 Uiso 1 1 calc R U . . .
Si1B Si 0.9367(2) 0.56342(13) 0.61791(10) 0.0452(7) Uani 1 1 d . . . . .
O1B O 0.8098(5) 0.6651(3) 0.5567(2) 0.0459(15) Uiso 1 1 d . . . . .
O2B O 0.4267(5) 0.7154(3) 0.4138(2) 0.0511(16) Uiso 1 1 d . . . . .
O3B O 0.3308(5) 0.5896(3) 0.3516(2) 0.0518(16) Uiso 1 1 d . . . . .
N1B N 0.5556(6) 0.3860(4) 0.3956(3) 0.0423(18) Uiso 1 1 d . . . . .
N2B N 0.6902(6) 0.3200(3) 0.4608(3) 0.0440(18) Uiso 1 1 d . . . . .
H2B H 0.746550 0.296795 0.469984 0.053 Uiso 1 1 calc R U . . .
C1B C 0.5077(8) 0.3168(4) 0.3961(3) 0.043(2) Uiso 1 1 d . . . . .
C2B C 0.3947(8) 0.2839(5) 0.3655(4) 0.050(2) Uiso 1 1 d . . . . .
H2BB H 0.344020 0.308733 0.346167 0.060 Uiso 1 1 calc R U . . .
C3B C 0.3541(9) 0.2145(5) 0.3626(4) 0.059(3) Uiso 1 1 d . . . . .
H3B H 0.276188 0.191262 0.341142 0.071 Uiso 1 1 calc R U . . .
C4B C 0.4287(8) 0.1800(5) 0.3915(4) 0.056(3) Uiso 1 1 d . . . . .
H4B H 0.402010 0.132229 0.389196 0.067 Uiso 1 1 calc R U . . .
C5B C 0.5407(8) 0.2129(5) 0.4235(4) 0.048(2) Uiso 1 1 d . . . . .
H5B H 0.590528 0.187940 0.443122 0.058 Uiso 1 1 calc R U . . .
C6B C 0.5820(7) 0.2837(4) 0.4273(3) 0.040(2) Uiso 1 1 d . . . . .
C7B C 0.7124(7) 0.3940(4) 0.4806(3) 0.039(2) Uiso 1 1 d . . . . .
C8B C 0.8037(7) 0.4315(4) 0.5281(3) 0.042(2) Uiso 1 1 d . . . . .
C9B C 0.8194(7) 0.5060(4) 0.5498(3) 0.036(2) Uiso 1 1 d . . . . .
C10B C 0.7367(7) 0.5377(4) 0.5203(3) 0.035(2) Uiso 1 1 d . . . . .
C11B C 0.7334(7) 0.6144(4) 0.5266(3) 0.038(2) Uiso 1 1 d . . . . .
C12B C 0.6266(7) 0.6177(4) 0.4848(3) 0.0330(19) Uiso 1 1 d . . . . .
C13B C 0.5804(7) 0.6752(4) 0.4740(3) 0.040(2) Uiso 1 1 d . . . . .
H13B H 0.617333 0.722058 0.496850 0.048 Uiso 1 1 calc R U . . .
C14B C 0.4804(7) 0.6629(4) 0.4297(3) 0.039(2) Uiso 1 1 d . . . . .
C15B C 0.4270(7) 0.5938(4) 0.3952(3) 0.042(2) Uiso 1 1 d . . . . .
C16B C 0.4723(7) 0.5365(5) 0.4061(3) 0.043(2) Uiso 1 1 d . . . . .
H16B H 0.435817 0.489667 0.382994 0.052 Uiso 1 1 calc R U . . .
C17B C 0.5717(7) 0.5488(4) 0.4515(3) 0.037(2) Uiso 1 1 d . . . . .
C18B C 0.6434(7) 0.4998(4) 0.4722(3) 0.040(2) Uiso 1 1 d . . . . .
C19B C 0.6335(7) 0.4273(4) 0.4494(3) 0.038(2) Uiso 1 1 d . . . . .
C20B C 0.5918(7) 0.3879(4) 0.3431(3) 0.039(2) Uiso 1 1 d . . . . .
C21B C 0.6497(7) 0.4505(5) 0.3380(4) 0.047(2) Uiso 1 1 d . . . . .
H21B H 0.667313 0.492389 0.369901 0.057 Uiso 1 1 calc R U . . .
C22B C 0.6815(8) 0.4529(5) 0.2880(4) 0.051(2) Uiso 1 1 d . . . . .
H22B H 0.720562 0.496460 0.286021 0.061 Uiso 1 1 calc R U . . .
C23B C 0.6582(8) 0.3935(5) 0.2404(4) 0.052(2) Uiso 1 1 d . . . . .
H23B H 0.679655 0.395201 0.205556 0.062 Uiso 1 1 calc R U . . .
C24B C 0.6019(8) 0.3314(5) 0.2460(4) 0.051(2) Uiso 1 1 d . . . . .
H24B H 0.583515 0.289885 0.213722 0.061 Uiso 1 1 calc R U . . .
C25B C 0.5715(8) 0.3274(5) 0.2960(4) 0.048(2) Uiso 1 1 d . . . . .
H25B H 0.536578 0.283170 0.298627 0.057 Uiso 1 1 calc R U . . .
C26B C 0.8932(8) 0.3906(5) 0.5526(4) 0.060(3) Uiso 1 1 d . . . . .
H26D H 0.970035 0.422209 0.570322 0.090 Uiso 1 1 calc R U . . .
H26E H 0.900266 0.350996 0.520916 0.090 Uiso 1 1 calc R U . . .
H26F H 0.866683 0.372557 0.582110 0.090 Uiso 1 1 calc R U . . .
C27B C 1.0032(9) 0.5139(5) 0.6675(4) 0.064(3) Uiso 1 1 d . . . . .
H27D H 1.041784 0.547030 0.706110 0.096 Uiso 1 1 calc R U . . .
H27E H 1.061555 0.489710 0.651522 0.096 Uiso 1 1 calc R U . . .
H27F H 0.941277 0.478949 0.670876 0.096 Uiso 1 1 calc R U . . .
C28B C 0.8635(8) 0.6246(5) 0.6644(4) 0.052(2) Uiso 1 1 d . . . . .
H28D H 0.871427 0.614706 0.702008 0.077 Uiso 1 1 calc R U . . .
H28E H 0.779780 0.617542 0.644732 0.077 Uiso 1 1 calc R U . . .
H28F H 0.900984 0.673659 0.670989 0.077 Uiso 1 1 calc R U . . .
C29B C 1.0563(9) 0.6094(5) 0.5961(4) 0.064(3) Uiso 1 1 d . . . . .
H29D H 1.120600 0.634248 0.630707 0.096 Uiso 1 1 calc R U . . .
H29E H 1.026313 0.643530 0.577082 0.096 Uiso 1 1 calc R U . . .
H29F H 1.085565 0.574780 0.568853 0.096 Uiso 1 1 calc R U . . .
C30B C 0.4932(8) 0.7860(4) 0.4354(4) 0.051(2) Uiso 1 1 d . . . . .
H30D H 0.450365 0.816821 0.416986 0.076 Uiso 1 1 calc R U . . .
H30E H 0.570067 0.786569 0.426334 0.076 Uiso 1 1 calc R U . . .
H30F H 0.504820 0.803129 0.477775 0.076 Uiso 1 1 calc R U . . .
C31B C 0.2993(8) 0.5269(5) 0.3039(4) 0.058(3) Uiso 1 1 d . . . . .
H31D H 0.239206 0.533100 0.272184 0.087 Uiso 1 1 calc R U . . .
H31E H 0.267733 0.487280 0.316414 0.087 Uiso 1 1 calc R U . . .
H31F H 0.369085 0.516943 0.290056 0.087 Uiso 1 1 calc R U . . .
Si1C Si 0.7203(2) 0.56263(12) 0.10865(10) 0.0380(6) Uani 1 1 d . . . . .
O1C O 0.5668(5) 0.4246(3) 0.1184(2) 0.0494(15) Uiso 1 1 d . . . . .
O2C O 0.1940(5) 0.3124(3) 0.1882(2) 0.0515(16) Uiso 1 1 d . . . . .
O3C O 0.0612(5) 0.4018(3) 0.1798(2) 0.0456(15) Uiso 1 1 d . . . . .
N1C N 0.2189(5) 0.6177(3) 0.1095(3) 0.0333(16) Uiso 1 1 d . . . . .
N2C N 0.3527(6) 0.6896(3) 0.0587(3) 0.0386(17) Uiso 1 1 d . . . . .
H2C H 0.397105 0.728296 0.058430 0.046 Uiso 1 1 calc R U . . .
C1C C 0.1623(7) 0.6349(4) 0.0579(3) 0.0331(19) Uiso 1 1 d . . . . .
C2C C 0.0431(7) 0.6117(4) 0.0320(3) 0.038(2) Uiso 1 1 d . . . . .
H2CC H -0.003114 0.581016 0.046083 0.046 Uiso 1 1 calc R U . . .
C3C C -0.0083(8) 0.6341(4) -0.0151(3) 0.043(2) Uiso 1 1 d . . . . .
H3CC H -0.090233 0.618912 -0.033264 0.051 Uiso 1 1 calc R U . . .
C4C C 0.0598(7) 0.6782(4) -0.0354(3) 0.042(2) Uiso 1 1 d . . . . .
H4C H 0.023761 0.694019 -0.067079 0.050 Uiso 1 1 calc R U . . .
C5C C 0.1793(7) 0.7000(4) -0.0108(3) 0.038(2) Uiso 1 1 d . . . . .
H5C H 0.225555 0.730188 -0.025227 0.045 Uiso 1 1 calc R U . . .
C6C C 0.2307(7) 0.6768(4) 0.0358(3) 0.034(2) Uiso 1 1 d . . . . .
C7C C 0.4029(7) 0.6402(4) 0.0819(3) 0.0307(19) Uiso 1 1 d . . . . .
C8C C 0.5145(7) 0.6280(4) 0.0778(3) 0.035(2) Uiso 1 1 d . . . . .
C9C C 0.5606(7) 0.5734(4) 0.0981(3) 0.035(2) Uiso 1 1 d . . . . .
C10C C 0.4804(7) 0.5294(4) 0.1149(3) 0.034(2) Uiso 1 1 d . . . . .
C11C C 0.4891(8) 0.4600(5) 0.1264(4) 0.046(2) Uiso 1 1 d . . . . .
C12C C 0.3821(7) 0.4382(4) 0.1431(3) 0.037(2) Uiso 1 1 d . . . . .
C13C C 0.3490(7) 0.3786(4) 0.1601(3) 0.039(2) Uiso 1 1 d . . . . .
H13C H 0.400218 0.345926 0.163909 0.047 Uiso 1 1 calc R U . . .
C14C C 0.2400(7) 0.3686(4) 0.1712(3) 0.038(2) Uiso 1 1 d . . . . .
C15C C 0.1663(7) 0.4172(4) 0.1666(3) 0.039(2) Uiso 1 1 d . . . . .
C16C C 0.1987(7) 0.4763(4) 0.1494(3) 0.0337(19) Uiso 1 1 d . . . . .
H16C H 0.147429 0.508959 0.145736 0.040 Uiso 1 1 calc R U . . .
C17C C 0.3086(7) 0.4862(4) 0.1378(3) 0.0293(18) Uiso 1 1 d . . . . .
C18C C 0.3683(6) 0.5426(4) 0.1187(3) 0.0290(18) Uiso 1 1 d . . . . .
C19C C 0.3311(7) 0.5988(4) 0.1047(3) 0.0320(19) Uiso 1 1 d . . . . .
C20C C 0.2158(7) 0.6641(4) 0.1649(3) 0.0308(19) Uiso 1 1 d . . . . .
C21C C 0.2814(7) 0.6578(4) 0.2161(3) 0.040(2) Uiso 1 1 d . . . . .
H21C H 0.330545 0.623460 0.215181 0.048 Uiso 1 1 calc R U . . .
C22C C 0.2759(8) 0.7015(4) 0.2691(4) 0.049(2) Uiso 1 1 d . . . . .
H22C H 0.321702 0.697363 0.304508 0.059 Uiso 1 1 calc R U . . .
C23C C 0.2037(8) 0.7512(5) 0.2704(4) 0.055(3) Uiso 1 1 d . . . . .
H23C H 0.197569 0.780143 0.306618 0.066 Uiso 1 1 calc R U . . .
C24C C 0.1413(8) 0.7583(5) 0.2192(4) 0.050(2) Uiso 1 1 d . . . . .
H24C H 0.094675 0.793991 0.220270 0.060 Uiso 1 1 calc R U . . .
C25C C 0.1447(7) 0.7144(4) 0.1658(3) 0.039(2) Uiso 1 1 d . . . . .
H25C H 0.099004 0.718847 0.130534 0.046 Uiso 1 1 calc R U . . .
C26C C 0.5776(9) 0.6683(5) 0.0452(4) 0.062(3) Uiso 1 1 d . . . . .
H26G H 0.644896 0.646947 0.037119 0.093 Uiso 1 1 calc R U . . .
H26H H 0.605499 0.717657 0.069037 0.093 Uiso 1 1 calc R U . . .
H26I H 0.523153 0.666273 0.008392 0.093 Uiso 1 1 calc R U . . .
C27C C 0.8212(8) 0.6459(5) 0.1147(4) 0.054(2) Uiso 1 1 d . . . . .
H27G H 0.900059 0.646726 0.138050 0.081 Uiso 1 1 calc R U . . .
H27H H 0.790766 0.686906 0.133690 0.081 Uiso 1 1 calc R U . . .
H27I H 0.825577 0.647572 0.075702 0.081 Uiso 1 1 calc R U . . .
C28C C 0.7411(8) 0.4902(5) 0.0500(4) 0.058(3) Uiso 1 1 d . . . . .
H28G H 0.824810 0.487041 0.057015 0.087 Uiso 1 1 calc R U . . .
H28H H 0.714705 0.499384 0.012488 0.087 Uiso 1 1 calc R U . . .
H28I H 0.695041 0.445538 0.049394 0.087 Uiso 1 1 calc R U . . .
C29C C 0.7692(8) 0.5520(5) 0.1828(4) 0.052(2) Uiso 1 1 d . . . . .
H29G H 0.855036 0.566767 0.197080 0.078 Uiso 1 1 calc R U . . .
H29H H 0.746983 0.502266 0.180923 0.078 Uiso 1 1 calc R U . . .
H29I H 0.731418 0.581303 0.209502 0.078 Uiso 1 1 calc R U . . .
C30C C 0.2698(8) 0.2640(5) 0.1998(4) 0.059(3) Uiso 1 1 d . . . . .
H30G H 0.228560 0.228188 0.213164 0.089 Uiso 1 1 calc R U . . .
H30H H 0.341294 0.289890 0.230041 0.089 Uiso 1 1 calc R U . . .
H30I H 0.291168 0.240849 0.164022 0.089 Uiso 1 1 calc R U . . .
C31C C -0.0215(8) 0.4477(5) 0.1728(4) 0.050(2) Uiso 1 1 d . . . . .
H31G H -0.093034 0.430383 0.182924 0.076 Uiso 1 1 calc R U . . .
H31H H -0.041555 0.448453 0.132104 0.076 Uiso 1 1 calc R U . . .
H31I H 0.013498 0.495600 0.198392 0.076 Uiso 1 1 calc R U . . .
Si1D Si 0.1263(2) 1.15784(12) -0.02494(11) 0.0427(6) Uani 1 1 d . . . . .
O1D O 0.2777(5) 1.0942(3) 0.0723(2) 0.0522(16) Uiso 1 1 d . . . . .
O2D O 0.4225(5) 0.8484(3) 0.1012(2) 0.0465(15) Uiso 1 1 d . . . . .
O3D O 0.4553(5) 0.7940(3) -0.0009(2) 0.0390(14) Uiso 1 1 d . . . . .
N1D N 0.3376(6) 0.9218(3) -0.1534(3) 0.0372(16) Uiso 1 1 d . . . . .
N2D N 0.3001(6) 1.0276(3) -0.2015(3) 0.0430(18) Uiso 1 1 d . . . . .
H2D H 0.259911 1.047537 -0.225358 0.052 Uiso 1 1 calc R U . . .
C1D C 0.4042(7) 0.9335(4) -0.1939(3) 0.039(2) Uiso 1 1 d . . . . .
C2D C 0.4911(7) 0.8967(4) -0.2051(3) 0.042(2) Uiso 1 1 d . . . . .
H2DD H 0.511644 0.863778 -0.184636 0.050 Uiso 1 1 calc R U . . .
C3D C 0.5491(8) 0.9075(5) -0.2465(4) 0.055(3) Uiso 1 1 d . . . . .
H3D H 0.608543 0.881389 -0.254853 0.066 Uiso 1 1 calc R U . . .
C4D C 0.5201(8) 0.9562(5) -0.2753(4) 0.051(2) Uiso 1 1 d . . . . .
H4D H 0.557135 0.962059 -0.304937 0.061 Uiso 1 1 calc R U . . .
C5D C 0.4376(8) 0.9968(5) -0.2614(4) 0.047(2) Uiso 1 1 d . . . . .
H5D H 0.421452 1.032063 -0.280025 0.056 Uiso 1 1 calc R U . . .
C6D C 0.3782(7) 0.9860(4) -0.2203(3) 0.039(2) Uiso 1 1 d . . . . .
C7D C 0.2842(7) 1.0382(4) -0.1459(3) 0.040(2) Uiso 1 1 d . . . . .
C8D C 0.2396(7) 1.0943(4) -0.1158(3) 0.039(2) Uiso 1 1 d . . . . .
C9D C 0.2255(7) 1.1004(4) -0.0596(3) 0.040(2) Uiso 1 1 d . . . . .
C10D C 0.2755(7) 1.0538(4) -0.0310(3) 0.035(2) Uiso 1 1 d . . . . .
C11D C 0.2912(7) 1.0504(4) 0.0299(3) 0.041(2) Uiso 1 1 d . . . . .
C12D C 0.3377(7) 0.9836(4) 0.0310(3) 0.037(2) Uiso 1 1 d . . . . .
C13D C 0.3603(7) 0.9505(4) 0.0746(3) 0.038(2) Uiso 1 1 d . . . . .
H13D H 0.348547 0.971241 0.111945 0.045 Uiso 1 1 calc R U . . .
C14D C 0.4000(7) 0.8873(4) 0.0631(3) 0.038(2) Uiso 1 1 d . . . . .
C15D C 0.4192(7) 0.8584(4) 0.0080(3) 0.037(2) Uiso 1 1 d . . . . .
C16D C 0.3994(7) 0.8916(4) -0.0347(3) 0.0329(19) Uiso 1 1 d . . . . .
H16D H 0.414058 0.872029 -0.071530 0.039 Uiso 1 1 calc R U . . .
C17D C 0.3576(7) 0.9538(4) -0.0228(3) 0.0320(19) Uiso 1 1 d . . . . .
C18D C 0.3206(7) 0.9979(4) -0.0613(3) 0.038(2) Uiso 1 1 d . . . . .
C19D C 0.3161(7) 0.9864(4) -0.1186(3) 0.037(2) Uiso 1 1 d . . . . .
C20D C 0.2442(7) 0.8616(4) -0.1707(3) 0.038(2) Uiso 1 1 d . . . . .
C21D C 0.1541(7) 0.8598(5) -0.1427(4) 0.043(2) Uiso 1 1 d . . . . .
H21D H 0.151334 0.900482 -0.112902 0.052 Uiso 1 1 calc R U . . .
C22D C 0.0681(8) 0.7999(4) -0.1574(4) 0.048(2) Uiso 1 1 d . . . . .
H22D H 0.008747 0.799209 -0.136799 0.057 Uiso 1 1 calc R U . . .
C23D C 0.0684(8) 0.7421(5) -0.2013(4) 0.055(3) Uiso 1 1 d . . . . .
H23D H 0.008756 0.701186 -0.211685 0.066 Uiso 1 1 calc R U . . .
C24D C 0.1549(8) 0.7431(5) -0.2303(4) 0.056(3) Uiso 1 1 d . . . . .
H24D H 0.154531 0.702902 -0.261269 0.067 Uiso 1 1 calc R U . . .
C25D C 0.2441(8) 0.8028(5) -0.2149(4) 0.049(2) Uiso 1 1 d . . . . .
H25D H 0.304421 0.802705 -0.234946 0.059 Uiso 1 1 calc R U . . .
C26D C 0.2095(8) 1.1477(5) -0.1493(4) 0.052(2) Uiso 1 1 d . . . . .
H26J H 0.200059 1.191189 -0.122241 0.078 Uiso 1 1 calc R U . . .
H26K H 0.135930 1.127452 -0.179765 0.078 Uiso 1 1 calc R U . . .
H26L H 0.273347 1.158639 -0.167141 0.078 Uiso 1 1 calc R U . . .
C27D C 0.0202(8) 1.1855(5) -0.0791(4) 0.059(3) Uiso 1 1 d . . . . .
H27J H -0.042484 1.202238 -0.061871 0.088 Uiso 1 1 calc R U . . .
H27K H -0.014334 1.145119 -0.113949 0.088 Uiso 1 1 calc R U . . .
H27L H 0.061700 1.223708 -0.089919 0.088 Uiso 1 1 calc R U . . .
C28D C 0.2144(8) 1.2376(5) 0.0320(4) 0.053(2) Uiso 1 1 d . . . . .
H28J H 0.162344 1.263051 0.052232 0.079 Uiso 1 1 calc R U . . .
H28K H 0.255220 1.268221 0.013985 0.079 Uiso 1 1 calc R U . . .
H28L H 0.272457 1.223863 0.059954 0.079 Uiso 1 1 calc R U . . .
C29D C 0.0284(8) 1.1033(5) 0.0043(4) 0.058(3) Uiso 1 1 d . . . . .
H29J H -0.030204 1.129974 0.017232 0.086 Uiso 1 1 calc R U . . .
H29K H 0.075930 1.091836 0.037401 0.086 Uiso 1 1 calc R U . . .
H29L H -0.011771 1.059480 -0.026338 0.086 Uiso 1 1 calc R U . . .
C30D C 0.3660(8) 0.8585(5) 0.1475(4) 0.050(2) Uiso 1 1 d . . . . .
H30J H 0.378582 0.822089 0.167195 0.076 Uiso 1 1 calc R U . . .
H30K H 0.281280 0.854905 0.131743 0.076 Uiso 1 1 calc R U . . .
H30L H 0.399072 0.905335 0.175381 0.076 Uiso 1 1 calc R U . . .
C31D C 0.4608(8) 0.7612(5) -0.0590(4) 0.055(3) Uiso 1 1 d . . . . .
H31J H 0.484562 0.715341 -0.061274 0.083 Uiso 1 1 calc R U . . .
H31K H 0.518476 0.791513 -0.069756 0.083 Uiso 1 1 calc R U . . .
H31L H 0.383063 0.754146 -0.085794 0.083 Uiso 1 1 calc R U . . .
N1 N 0.8313(13) 0.0540(8) 0.7862(6) 0.149(5) Uiso 1 1 d . . . . .
C1 C 0.8526(13) 0.0096(8) 0.8094(6) 0.111(5) Uiso 1 1 d . . . . .
C2 C 0.8797(15) -0.0468(9) 0.8373(7) 0.147(6) Uiso 1 1 d . . . . .
H2E H 0.874479 -0.090983 0.807093 0.221 Uiso 1 1 calc R U . . .
H2F H 0.822828 -0.053869 0.860050 0.221 Uiso 1 1 calc R U . . .
H2G H 0.959514 -0.032412 0.863227 0.221 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
Si1A C29A 1.854(10) . ?
Si1A C28A 1.865(9) . ?
Si1A C27A 1.870(10) . ?
Si1A C9A 1.916(8) . ?
O1A C11A 1.231(8) . ?
O2A C14A 1.375(9) . ?
O2A C30A 1.438(9) . ?
O3A C15A 1.385(9) . ?
O3A C31A 1.433(9) . ?
N1A C1A 1.440(10) . ?
N1A C19A 1.447(9) . ?
N1A C20A 1.464(10) . ?
N2A C7A 1.374(9) . ?
N2A C6A 1.387(9) . ?
N2A H2A 0.8800 . ?
C1A C2A 1.368(11) . ?
C1A C6A 1.397(11) . ?
C2A C3A 1.365(11) . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.397(12) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.364(11) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.401(11) . ?
C5A H5A 0.9500 . ?
C7A C8A 1.407(11) . ?
C7A C19A 1.418(11) . ?
C8A C9A 1.400(11) . ?
C8A C26A 1.530(11) . ?
C9A C10A 1.408(11) . ?
C10A C18A 1.414(10) . ?
C10A C11A 1.486(10) . ?
C11A C12A 1.483(10) . ?
C12A C17A 1.388(10) . ?
C12A C13A 1.388(10) . ?
C13A C14A 1.375(10) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.415(10) . ?
C15A C16A 1.385(10) . ?
C16A C17A 1.385(10) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.488(10) . ?
C18A C19A 1.376(10) . ?
C20A C21A 1.356(11) . ?
C20A C25A 1.380(11) . ?
C21A C22A 1.400(12) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.391(12) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.356(12) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.393(12) . ?
C24A H24A 0.9500 . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
Si1B C29B 1.840(10) . ?
Si1B C27B 1.865(9) . ?
Si1B C28B 1.871(9) . ?
Si1B C9B 1.912(8) . ?
O1B C11B 1.220(9) . ?
O2B C14B 1.386(9) . ?
O2B C30B 1.431(10) . ?
O3B C15B 1.364(9) . ?
O3B C31B 1.420(10) . ?
N1B C19B 1.415(10) . ?
N1B C1B 1.431(10) . ?
N1B C20B 1.449(10) . ?
N2B C6B 1.361(10) . ?
N2B C7B 1.400(10) . ?
N2B H2B 0.8800 . ?
C1B C2B 1.373(11) . ?
C1B C6B 1.382(11) . ?
C2B C3B 1.386(12) . ?
C2B H2BB 0.9500 . ?
C3B C4B 1.373(12) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.370(12) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.408(11) . ?
C5B H5B 0.9500 . ?
C7B C8B 1.377(11) . ?
C7B C19B 1.416(10) . ?
C8B C9B 1.416(11) . ?
C8B C26B 1.529(11) . ?
C9B C10B 1.403(10) . ?
C10B C18B 1.399(11) . ?
C10B C11B 1.503(11) . ?
C11B C12B 1.468(11) . ?
C12B C13B 1.389(10) . ?
C12B C17B 1.396(10) . ?
C13B C14B 1.373(11) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.402(11) . ?
C15B C16B 1.382(11) . ?
C16B C17B 1.383(11) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.486(11) . ?
C18B C19B 1.389(11) . ?
C20B C25B 1.391(11) . ?
C20B C21B 1.397(11) . ?
C21B C22B 1.368(11) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.382(12) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.386(12) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.371(11) . ?
C24B H24B 0.9500 . ?
C25B H25B 0.9500 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
Si1C C28C 1.837(9) . ?
Si1C C29C 1.865(8) . ?
Si1C C27C 1.874(9) . ?
Si1C C9C 1.896(8) . ?
O1C C11C 1.241(9) . ?
O2C C14C 1.383(9) . ?
O2C C30C 1.435(10) . ?
O3C C15C 1.369(9) . ?
O3C C31C 1.432(9) . ?
N1C C19C 1.442(9) . ?
N1C C20C 1.443(9) . ?
N1C C1C 1.446(9) . ?
N2C C7C 1.392(9) . ?
N2C C6C 1.397(9) . ?
N2C H2C 0.8800 . ?
C1C C6C 1.380(10) . ?
C1C C2C 1.382(10) . ?
C2C C3C 1.393(10) . ?
C2C H2CC 0.9500 . ?
C3C C4C 1.378(11) . ?
C3C H3CC 0.9500 . ?
C4C C5C 1.378(11) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.391(10) . ?
C5C H5C 0.9500 . ?
C7C C8C 1.391(10) . ?
C7C C19C 1.408(10) . ?
C8C C9C 1.428(10) . ?
C8C C26C 1.512(11) . ?
C9C C10C 1.410(10) . ?
C10C C18C 1.400(10) . ?
C10C C11C 1.494(11) . ?
C11C C12C 1.462(11) . ?
C12C C17C 1.381(10) . ?
C12C C13C 1.398(10) . ?
C13C C14C 1.375(11) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.389(10) . ?
C15C C16C 1.389(10) . ?
C16C C17C 1.391(10) . ?
C16C H16C 0.9500 . ?
C17C C18C 1.485(10) . ?
C18C C19C 1.350(10) . ?
C20C C21C 1.375(10) . ?
C20C C25C 1.384(10) . ?
C21C C22C 1.384(11) . ?
C21C H21C 0.9500 . ?
C22C C23C 1.383(12) . ?
C22C H22C 0.9500 . ?
C23C C24C 1.366(11) . ?
C23C H23C 0.9500 . ?
C24C C25C 1.386(11) . ?
C24C H24C 0.9500 . ?
C25C H25C 0.9500 . ?
C26C H26G 0.9800 . ?
C26C H26H 0.9800 . ?
C26C H26I 0.9800 . ?
C27C H27G 0.9800 . ?
C27C H27H 0.9800 . ?
C27C H27I 0.9800 . ?
C28C H28G 0.9800 . ?
C28C H28H 0.9800 . ?
C28C H28I 0.9800 . ?
C29C H29G 0.9800 . ?
C29C H29H 0.9800 . ?
C29C H29I 0.9800 . ?
C30C H30G 0.9800 . ?
C30C H30H 0.9800 . ?
C30C H30I 0.9800 . ?
C31C H31G 0.9800 . ?
C31C H31H 0.9800 . ?
C31C H31I 0.9800 . ?
Si1D C28D 1.840(9) . ?
Si1D C27D 1.867(9) . ?
Si1D C29D 1.868(9) . ?
Si1D C9D 1.913(8) . ?
O1D C11D 1.226(9) . ?
O2D C14D 1.368(9) . ?
O2D C30D 1.420(9) . ?
O3D C15D 1.381(9) . ?
O3D C31D 1.424(9) . ?
N1D C20D 1.433(10) . ?
N1D C19D 1.434(10) . ?
N1D C1D 1.441(10) . ?
N2D C7D 1.384(9) . ?
N2D C6D 1.387(10) . ?
N2D H2D 0.8800 . ?
C1D C2D 1.367(11) . ?
C1D C6D 1.399(11) . ?
C2D C3D 1.385(11) . ?
C2D H2DD 0.9500 . ?
C3D C4D 1.378(11) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.383(11) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.391(11) . ?
C5D H5D 0.9500 . ?
C7D C8D 1.399(11) . ?
C7D C19D 1.414(10) . ?
C8D C9D 1.401(10) . ?
C8D C26D 1.535(11) . ?
C9D C10D 1.415(10) . ?
C10D C18D 1.401(10) . ?
C10D C11D 1.489(11) . ?
C11D C12D 1.505(11) . ?
C12D C17D 1.383(10) . ?
C12D C13D 1.393(10) . ?
C13D C14D 1.378(10) . ?
C13D H13D 0.9500 . ?
C14D C15D 1.406(10) . ?
C15D C16D 1.371(10) . ?
C16D C17D 1.375(10) . ?
C16D H16D 0.9500 . ?
C17D C18D 1.485(10) . ?
C18D C19D 1.354(10) . ?
C20D C25D 1.375(11) . ?
C20D C21D 1.387(11) . ?
C21D C22D 1.383(11) . ?
C21D H21D 0.9500 . ?
C22D C23D 1.359(11) . ?
C22D H22D 0.9500 . ?
C23D C24D 1.367(12) . ?
C23D H23D 0.9500 . ?
C24D C25D 1.400(12) . ?
C24D H24D 0.9500 . ?
C25D H25D 0.9500 . ?
C26D H26J 0.9800 . ?
C26D H26K 0.9800 . ?
C26D H26L 0.9800 . ?
C27D H27J 0.9800 . ?
C27D H27K 0.9800 . ?
C27D H27L 0.9800 . ?
C28D H28J 0.9800 . ?
C28D H28K 0.9800 . ?
C28D H28L 0.9800 . ?
C29D H29J 0.9800 . ?
C29D H29K 0.9800 . ?
C29D H29L 0.9800 . ?
C30D H30J 0.9800 . ?
C30D H30K 0.9800 . ?
C30D H30L 0.9800 . ?
C31D H31J 0.9800 . ?
C31D H31K 0.9800 . ?
C31D H31L 0.9800 . ?
N1 C1 1.194(16) . ?
C1 C2 1.494(18) . ?
C2 H2E 0.9800 . ?
C2 H2F 0.9800 . ?
C2 H2G 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C29A Si1A C28A 113.0(4) . . ?
C29A Si1A C27A 102.2(5) . . ?
C28A Si1A C27A 109.2(5) . . ?
C29A Si1A C9A 110.1(4) . . ?
C28A Si1A C9A 110.2(4) . . ?
C27A Si1A C9A 112.1(4) . . ?
C14A O2A C30A 115.8(6) . . ?
C15A O3A C31A 116.7(6) . . ?
C1A N1A C19A 115.3(6) . . ?
C1A N1A C20A 114.4(6) . . ?
C19A N1A C20A 114.5(6) . . ?
C7A N2A C6A 121.8(7) . . ?
C7A N2A H2A 119.1 . . ?
C6A N2A H2A 119.1 . . ?
C2A C1A C6A 119.0(7) . . ?
C2A C1A N1A 122.8(7) . . ?
C6A C1A N1A 118.2(7) . . ?
C3A C2A C1A 120.5(9) . . ?
C3A C2A H2AA 119.7 . . ?
C1A C2A H2AA 119.7 . . ?
C2A C3A C4A 120.7(9) . . ?
C2A C3A H3A 119.7 . . ?
C4A C3A H3A 119.7 . . ?
C5A C4A C3A 119.9(9) . . ?
C5A C4A H4A 120.1 . . ?
C3A C4A H4A 120.1 . . ?
C4A C5A C6A 119.1(8) . . ?
C4A C5A H5A 120.4 . . ?
C6A C5A H5A 120.4 . . ?
N2A C6A C1A 119.1(7) . . ?
N2A C6A C5A 120.5(7) . . ?
C1A C6A C5A 120.4(8) . . ?
N2A C7A C8A 121.8(7) . . ?
N2A C7A C19A 117.0(7) . . ?
C8A C7A C19A 121.2(7) . . ?
C9A C8A C7A 120.7(7) . . ?
C9A C8A C26A 122.5(7) . . ?
C7A C8A C26A 116.6(7) . . ?
C8A C9A C10A 116.3(7) . . ?
C8A C9A Si1A 123.9(6) . . ?
C10A C9A Si1A 119.2(6) . . ?
C9A C10A C18A 122.9(7) . . ?
C9A C10A C11A 129.3(7) . . ?
C18A C10A C11A 107.7(7) . . ?
O1A C11A C12A 125.6(7) . . ?
O1A C11A C10A 128.1(7) . . ?
C12A C11A C10A 106.3(6) . . ?
C17A C12A C13A 122.7(7) . . ?
C17A C12A C11A 109.0(6) . . ?
C13A C12A C11A 128.3(7) . . ?
C14A C13A C12A 117.9(7) . . ?
C14A C13A H13A 121.0 . . ?
C12A C13A H13A 121.0 . . ?
C13A C14A O2A 125.1(7) . . ?
C13A C14A C15A 119.5(7) . . ?
O2A C14A C15A 115.4(7) . . ?
O3A C15A C16A 124.4(7) . . ?
O3A C15A C14A 113.4(6) . . ?
C16A C15A C14A 122.3(7) . . ?
C17A C16A C15A 117.5(7) . . ?
C17A C16A H16A 121.2 . . ?
C15A C16A H16A 121.2 . . ?
C16A C17A C12A 120.0(7) . . ?
C16A C17A C18A 131.5(7) . . ?
C12A C17A C18A 108.5(6) . . ?
C19A C18A C10A 119.6(7) . . ?
C19A C18A C17A 131.8(7) . . ?
C10A C18A C17A 108.4(6) . . ?
C18A C19A C7A 118.2(7) . . ?
C18A C19A N1A 122.2(7) . . ?
C7A C19A N1A 119.7(7) . . ?
C21A C20A C25A 119.0(8) . . ?
C21A C20A N1A 121.7(7) . . ?
C25A C20A N1A 119.3(7) . . ?
C20A C21A C22A 120.9(9) . . ?
C20A C21A H21A 119.5 . . ?
C22A C21A H21A 119.5 . . ?
C23A C22A C21A 120.0(10) . . ?
C23A C22A H22A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C24A C23A C22A 118.7(9) . . ?
C24A C23A H23A 120.7 . . ?
C22A C23A H23A 120.7 . . ?
C23A C24A C25A 121.1(9) . . ?
C23A C24A H24A 119.5 . . ?
C25A C24A H24A 119.5 . . ?
C20A C25A C24A 120.4(9) . . ?
C20A C25A H25A 119.8 . . ?
C24A C25A H25A 119.8 . . ?
C8A C26A H26A 109.5 . . ?
C8A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C8A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
Si1A C27A H27A 109.5 . . ?
Si1A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
Si1A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
Si1A C28A H28A 109.5 . . ?
Si1A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
Si1A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
Si1A C29A H29A 109.5 . . ?
Si1A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
Si1A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
O2A C30A H30A 109.5 . . ?
O2A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
O2A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
O3A C31A H31A 109.5 . . ?
O3A C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
O3A C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C29B Si1B C27B 108.1(5) . . ?
C29B Si1B C28B 113.6(4) . . ?
C27B Si1B C28B 102.8(4) . . ?
C29B Si1B C9B 109.5(4) . . ?
C27B Si1B C9B 114.5(4) . . ?
C28B Si1B C9B 108.3(4) . . ?
C14B O2B C30B 117.4(6) . . ?
C15B O3B C31B 116.4(7) . . ?
C19B N1B C1B 113.2(6) . . ?
C19B N1B C20B 117.0(7) . . ?
C1B N1B C20B 114.4(6) . . ?
C6B N2B C7B 120.4(7) . . ?
C6B N2B H2B 119.8 . . ?
C7B N2B H2B 119.8 . . ?
C2B C1B C6B 121.6(8) . . ?
C2B C1B N1B 121.6(7) . . ?
C6B C1B N1B 116.8(8) . . ?
C1B C2B C3B 120.3(9) . . ?
C1B C2B H2BB 119.9 . . ?
C3B C2B H2BB 119.9 . . ?
C4B C3B C2B 118.7(10) . . ?
C4B C3B H3B 120.7 . . ?
C2B C3B H3B 120.7 . . ?
C5B C4B C3B 121.6(9) . . ?
C5B C4B H4B 119.2 . . ?
C3B C4B H4B 119.2 . . ?
C4B C5B C6B 120.0(8) . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
N2B C6B C1B 119.8(8) . . ?
N2B C6B C5B 122.5(7) . . ?
C1B C6B C5B 117.7(8) . . ?
C8B C7B N2B 121.9(7) . . ?
C8B C7B C19B 122.5(8) . . ?
N2B C7B C19B 115.6(7) . . ?
C7B C8B C9B 120.9(7) . . ?
C7B C8B C26B 117.5(7) . . ?
C9B C8B C26B 121.4(8) . . ?
C10B C9B C8B 115.8(7) . . ?
C10B C9B Si1B 119.3(6) . . ?
C8B C9B Si1B 124.9(6) . . ?
C18B C10B C9B 123.7(7) . . ?
C18B C10B C11B 105.6(7) . . ?
C9B C10B C11B 130.4(7) . . ?
O1B C11B C12B 125.1(7) . . ?
O1B C11B C10B 127.0(7) . . ?
C12B C11B C10B 107.6(7) . . ?
C13B C12B C17B 120.6(7) . . ?
C13B C12B C11B 131.0(7) . . ?
C17B C12B C11B 108.4(7) . . ?
C14B C13B C12B 118.7(8) . . ?
C14B C13B H13B 120.7 . . ?
C12B C13B H13B 120.7 . . ?
C13B C14B O2B 124.4(7) . . ?
C13B C14B C15B 120.8(8) . . ?
O2B C14B C15B 114.7(7) . . ?
O3B C15B C16B 124.9(8) . . ?
O3B C15B C14B 114.4(7) . . ?
C16B C15B C14B 120.6(8) . . ?
C15B C16B C17B 118.6(8) . . ?
C15B C16B H16B 120.7 . . ?
C17B C16B H16B 120.7 . . ?
C16B C17B C12B 120.7(7) . . ?
C16B C17B C18B 131.4(8) . . ?
C12B C17B C18B 107.7(7) . . ?
C19B C18B C10B 119.7(7) . . ?
C19B C18B C17B 130.0(7) . . ?
C10B C18B C17B 110.2(7) . . ?
C18B C19B N1B 124.2(7) . . ?
C18B C19B C7B 117.2(7) . . ?
N1B C19B C7B 118.5(7) . . ?
C25B C20B C21B 117.3(8) . . ?
C25B C20B N1B 121.5(7) . . ?
C21B C20B N1B 121.3(7) . . ?
C22B C21B C20B 121.5(8) . . ?
C22B C21B H21B 119.3 . . ?
C20B C21B H21B 119.3 . . ?
C21B C22B C23B 121.6(9) . . ?
C21B C22B H22B 119.2 . . ?
C23B C22B H22B 119.2 . . ?
C22B C23B C24B 116.7(9) . . ?
C22B C23B H23B 121.7 . . ?
C24B C23B H23B 121.7 . . ?
C25B C24B C23B 122.8(9) . . ?
C25B C24B H24B 118.6 . . ?
C23B C24B H24B 118.6 . . ?
C24B C25B C20B 120.1(8) . . ?
C24B C25B H25B 119.9 . . ?
C20B C25B H25B 119.9 . . ?
C8B C26B H26D 109.5 . . ?
C8B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C8B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
Si1B C27B H27D 109.5 . . ?
Si1B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
Si1B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
Si1B C28B H28D 109.5 . . ?
Si1B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
Si1B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
Si1B C29B H29D 109.5 . . ?
Si1B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
Si1B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
O2B C30B H30D 109.5 . . ?
O2B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
O2B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
O3B C31B H31D 109.5 . . ?
O3B C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
O3B C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C28C Si1C C29C 113.7(4) . . ?
C28C Si1C C27C 109.0(4) . . ?
C29C Si1C C27C 102.1(4) . . ?
C28C Si1C C9C 112.4(4) . . ?
C29C Si1C C9C 106.8(4) . . ?
C27C Si1C C9C 112.4(4) . . ?
C14C O2C C30C 117.3(7) . . ?
C15C O3C C31C 117.7(6) . . ?
C19C N1C C20C 116.7(6) . . ?
C19C N1C C1C 110.3(6) . . ?
C20C N1C C1C 116.7(6) . . ?
C7C N2C C6C 118.8(7) . . ?
C7C N2C H2C 120.6 . . ?
C6C N2C H2C 120.6 . . ?
C6C C1C C2C 120.6(7) . . ?
C6C C1C N1C 117.8(7) . . ?
C2C C1C N1C 121.6(7) . . ?
C1C C2C C3C 119.0(8) . . ?
C1C C2C H2CC 120.5 . . ?
C3C C2C H2CC 120.5 . . ?
C4C C3C C2C 119.9(8) . . ?
C4C C3C H3CC 120.0 . . ?
C2C C3C H3CC 120.0 . . ?
C3C C4C C5C 121.3(8) . . ?
C3C C4C H4C 119.3 . . ?
C5C C4C H4C 119.3 . . ?
C4C C5C C6C 118.7(8) . . ?
C4C C5C H5C 120.6 . . ?
C6C C5C H5C 120.6 . . ?
C1C C6C C5C 120.3(7) . . ?
C1C C6C N2C 117.4(7) . . ?
C5C C6C N2C 122.0(7) . . ?
C8C C7C N2C 121.2(7) . . ?
C8C C7C C19C 121.7(7) . . ?
N2C C7C C19C 116.8(7) . . ?
C7C C8C C9C 120.3(7) . . ?
C7C C8C C26C 117.6(7) . . ?
C9C C8C C26C 121.7(7) . . ?
C10C C9C C8C 115.1(7) . . ?
C10C C9C Si1C 120.4(6) . . ?
C8C C9C Si1C 124.3(6) . . ?
C18C C10C C9C 123.3(7) . . ?
C18C C10C C11C 106.9(7) . . ?
C9C C10C C11C 129.6(7) . . ?
O1C C11C C12C 126.4(8) . . ?
O1C C11C C10C 126.7(8) . . ?
C12C C11C C10C 106.6(7) . . ?
C17C C12C C13C 121.5(7) . . ?
C17C C12C C11C 108.9(7) . . ?
C13C C12C C11C 129.5(7) . . ?
C14C C13C C12C 117.9(7) . . ?
C14C C13C H13C 121.0 . . ?
C12C C13C H13C 121.0 . . ?
C13C C14C O2C 125.1(7) . . ?
C13C C14C C15C 120.7(8) . . ?
O2C C14C C15C 114.2(7) . . ?
O3C C15C C14C 114.9(7) . . ?
O3C C15C C16C 123.6(7) . . ?
C14C C15C C16C 121.5(8) . . ?
C15C C16C C17C 117.9(7) . . ?
C15C C16C H16C 121.1 . . ?
C17C C16C H16C 121.1 . . ?
C12C C17C C16C 120.5(7) . . ?
C12C C17C C18C 108.4(7) . . ?
C16C C17C C18C 131.1(7) . . ?
C19C C18C C10C 120.1(7) . . ?
C19C C18C C17C 131.2(7) . . ?
C10C C18C C17C 108.7(6) . . ?
C18C C19C C7C 118.8(7) . . ?
C18C C19C N1C 123.7(7) . . ?
C7C C19C N1C 117.5(6) . . ?
C21C C20C C25C 120.3(7) . . ?
C21C C20C N1C 120.4(7) . . ?
C25C C20C N1C 119.3(7) . . ?
C20C C21C C22C 120.1(8) . . ?
C20C C21C H21C 119.9 . . ?
C22C C21C H21C 119.9 . . ?
C23C C22C C21C 119.8(8) . . ?
C23C C22C H22C 120.1 . . ?
C21C C22C H22C 120.1 . . ?
C24C C23C C22C 119.7(9) . . ?
C24C C23C H23C 120.2 . . ?
C22C C23C H23C 120.2 . . ?
C23C C24C C25C 121.2(9) . . ?
C23C C24C H24C 119.4 . . ?
C25C C24C H24C 119.4 . . ?
C20C C25C C24C 118.9(8) . . ?
C20C C25C H25C 120.6 . . ?
C24C C25C H25C 120.6 . . ?
C8C C26C H26G 109.5 . . ?
C8C C26C H26H 109.5 . . ?
H26G C26C H26H 109.5 . . ?
C8C C26C H26I 109.5 . . ?
H26G C26C H26I 109.5 . . ?
H26H C26C H26I 109.5 . . ?
Si1C C27C H27G 109.5 . . ?
Si1C C27C H27H 109.5 . . ?
H27G C27C H27H 109.5 . . ?
Si1C C27C H27I 109.5 . . ?
H27G C27C H27I 109.5 . . ?
H27H C27C H27I 109.5 . . ?
Si1C C28C H28G 109.5 . . ?
Si1C C28C H28H 109.5 . . ?
H28G C28C H28H 109.5 . . ?
Si1C C28C H28I 109.5 . . ?
H28G C28C H28I 109.5 . . ?
H28H C28C H28I 109.5 . . ?
Si1C C29C H29G 109.5 . . ?
Si1C C29C H29H 109.5 . . ?
H29G C29C H29H 109.5 . . ?
Si1C C29C H29I 109.5 . . ?
H29G C29C H29I 109.5 . . ?
H29H C29C H29I 109.5 . . ?
O2C C30C H30G 109.5 . . ?
O2C C30C H30H 109.5 . . ?
H30G C30C H30H 109.5 . . ?
O2C C30C H30I 109.5 . . ?
H30G C30C H30I 109.5 . . ?
H30H C30C H30I 109.5 . . ?
O3C C31C H31G 109.5 . . ?
O3C C31C H31H 109.5 . . ?
H31G C31C H31H 109.5 . . ?
O3C C31C H31I 109.5 . . ?
H31G C31C H31I 109.5 . . ?
H31H C31C H31I 109.5 . . ?
C28D Si1D C27D 108.6(4) . . ?
C28D Si1D C29D 111.9(4) . . ?
C27D Si1D C29D 103.3(4) . . ?
C28D Si1D C9D 111.1(4) . . ?
C27D Si1D C9D 113.0(4) . . ?
C29D Si1D C9D 108.7(4) . . ?
C14D O2D C30D 117.9(6) . . ?
C15D O3D C31D 115.4(6) . . ?
C20D N1D C19D 116.2(6) . . ?
C20D N1D C1D 119.9(6) . . ?
C19D N1D C1D 112.2(6) . . ?
C7D N2D C6D 121.1(7) . . ?
C7D N2D H2D 119.4 . . ?
C6D N2D H2D 119.4 . . ?
C2D C1D C6D 121.1(8) . . ?
C2D C1D N1D 122.0(7) . . ?
C6D C1D N1D 116.9(7) . . ?
C1D C2D C3D 120.0(8) . . ?
C1D C2D H2DD 120.0 . . ?
C3D C2D H2DD 120.0 . . ?
C4D C3D C2D 119.6(9) . . ?
C4D C3D H3D 120.2 . . ?
C2D C3D H3D 120.2 . . ?
C3D C4D C5D 120.6(9) . . ?
C3D C4D H4D 119.7 . . ?
C5D C4D H4D 119.7 . . ?
C4D C5D C6D 120.2(8) . . ?
C4D C5D H5D 119.9 . . ?
C6D C5D H5D 119.9 . . ?
N2D C6D C5D 123.4(7) . . ?
N2D C6D C1D 118.2(7) . . ?
C5D C6D C1D 118.3(8) . . ?
N2D C7D C8D 125.7(7) . . ?
N2D C7D C19D 115.3(7) . . ?
C8D C7D C19D 119.0(7) . . ?
C7D C8D C9D 121.7(7) . . ?
C7D C8D C26D 114.4(7) . . ?
C9D C8D C26D 123.9(7) . . ?
C8D C9D C10D 116.7(7) . . ?
C8D C9D Si1D 123.7(6) . . ?
C10D C9D Si1D 119.0(6) . . ?
C18D C10D C9D 120.5(7) . . ?
C18D C10D C11D 107.6(7) . . ?
C9D C10D C11D 131.9(7) . . ?
O1D C11D C10D 128.4(7) . . ?
O1D C11D C12D 125.7(7) . . ?
C10D C11D C12D 105.7(6) . . ?
C17D C12D C13D 119.9(7) . . ?
C17D C12D C11D 108.6(7) . . ?
C13D C12D C11D 131.5(7) . . ?
C14D C13D C12D 119.4(7) . . ?
C14D C13D H13D 120.3 . . ?
C12D C13D H13D 120.3 . . ?
O2D C14D C13D 125.5(7) . . ?
O2D C14D C15D 115.2(7) . . ?
C13D C14D C15D 119.3(7) . . ?
C16D C15D O3D 122.6(7) . . ?
C16D C15D C14D 121.5(7) . . ?
O3D C15D C14D 115.9(7) . . ?
C15D C16D C17D 118.5(7) . . ?
C15D C16D H16D 120.8 . . ?
C17D C16D H16D 120.8 . . ?
C16D C17D C12D 121.4(7) . . ?
C16D C17D C18D 130.1(7) . . ?
C12D C17D C18D 108.4(7) . . ?
C19D C18D C10D 121.1(7) . . ?
C19D C18D C17D 129.1(7) . . ?
C10D C18D C17D 109.4(6) . . ?
C18D C19D C7D 119.3(7) . . ?
C18D C19D N1D 121.9(7) . . ?
C7D C19D N1D 118.7(7) . . ?
C25D C20D C21D 118.2(8) . . ?
C25D C20D N1D 120.1(7) . . ?
C21D C20D N1D 121.6(7) . . ?
C22D C21D C20D 121.2(8) . . ?
C22D C21D H21D 119.4 . . ?
C20D C21D H21D 119.4 . . ?
C23D C22D C21D 120.2(9) . . ?
C23D C22D H22D 119.9 . . ?
C21D C22D H22D 119.9 . . ?
C22D C23D C24D 119.7(10) . . ?
C22D C23D H23D 120.2 . . ?
C24D C23D H23D 120.2 . . ?
C23D C24D C25D 120.7(9) . . ?
C23D C24D H24D 119.7 . . ?
C25D C24D H24D 119.7 . . ?
C20D C25D C24D 120.0(9) . . ?
C20D C25D H25D 120.0 . . ?
C24D C25D H25D 120.0 . . ?
C8D C26D H26J 109.5 . . ?
C8D C26D H26K 109.5 . . ?
H26J C26D H26K 109.5 . . ?
C8D C26D H26L 109.5 . . ?
H26J C26D H26L 109.5 . . ?
H26K C26D H26L 109.5 . . ?
Si1D C27D H27J 109.5 . . ?
Si1D C27D H27K 109.5 . . ?
H27J C27D H27K 109.5 . . ?
Si1D C27D H27L 109.5 . . ?
H27J C27D H27L 109.5 . . ?
H27K C27D H27L 109.5 . . ?
Si1D C28D H28J 109.5 . . ?
Si1D C28D H28K 109.5 . . ?
H28J C28D H28K 109.5 . . ?
Si1D C28D H28L 109.5 . . ?
H28J C28D H28L 109.5 . . ?
H28K C28D H28L 109.5 . . ?
Si1D C29D H29J 109.5 . . ?
Si1D C29D H29K 109.5 . . ?
H29J C29D H29K 109.5 . . ?
Si1D C29D H29L 109.5 . . ?
H29J C29D H29L 109.5 . . ?
H29K C29D H29L 109.5 . . ?
O2D C30D H30J 109.5 . . ?
O2D C30D H30K 109.5 . . ?
H30J C30D H30K 109.5 . . ?
O2D C30D H30L 109.5 . . ?
H30J C30D H30L 109.5 . . ?
H30K C30D H30L 109.5 . . ?
O3D C31D H31J 109.5 . . ?
O3D C31D H31K 109.5 . . ?
H31J C31D H31K 109.5 . . ?
O3D C31D H31L 109.5 . . ?
H31J C31D H31L 109.5 . . ?
H31K C31D H31L 109.5 . . ?
N1 C1 C2 178.8(17) . . ?
C1 C2 H2E 109.5 . . ?
C1 C2 H2F 109.5 . . ?
H2E C2 H2F 109.5 . . ?
C1 C2 H2G 109.5 . . ?
H2E C2 H2G 109.5 . . ?
H2F C2 H2G 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C19A N1A C1A C2A 151.6(8) . . . . ?
C20A N1A C1A C2A -72.6(10) . . . . ?
C19A N1A C1A C6A -28.0(10) . . . . ?
C20A N1A C1A C6A 107.8(8) . . . . ?
C6A C1A C2A C3A -6.8(13) . . . . ?
N1A C1A C2A C3A 173.6(8) . . . . ?
C1A C2A C3A C4A 2.2(14) . . . . ?
C2A C3A C4A C5A 3.0(14) . . . . ?
C3A C4A C5A C6A -3.4(13) . . . . ?
C7A N2A C6A C1A 19.4(11) . . . . ?
C7A N2A C6A C5A -159.6(8) . . . . ?
C2A C1A C6A N2A -172.7(7) . . . . ?
N1A C1A C6A N2A 7.0(11) . . . . ?
C2A C1A C6A C5A 6.3(12) . . . . ?
N1A C1A C6A C5A -174.0(7) . . . . ?
C4A C5A C6A N2A 177.8(8) . . . . ?
C4A C5A C6A C1A -1.2(12) . . . . ?
C6A N2A C7A C8A 159.3(8) . . . . ?
C6A N2A C7A C19A -22.1(11) . . . . ?
N2A C7A C8A C9A 172.2(8) . . . . ?
C19A C7A C8A C9A -6.3(13) . . . . ?
N2A C7A C8A C26A -11.3(12) . . . . ?
C19A C7A C8A C26A 170.1(7) . . . . ?
C7A C8A C9A C10A 10.5(12) . . . . ?
C26A C8A C9A C10A -165.7(8) . . . . ?
C7A C8A C9A Si1A -160.3(6) . . . . ?
C26A C8A C9A Si1A 23.5(12) . . . . ?
C8A C9A C10A C18A -4.9(12) . . . . ?
Si1A C9A C10A C18A 166.3(6) . . . . ?
C8A C9A C10A C11A 171.1(8) . . . . ?
Si1A C9A C10A C11A -17.6(12) . . . . ?
C9A C10A C11A O1A -1.3(14) . . . . ?
C18A C10A C11A O1A 175.3(8) . . . . ?
C9A C10A C11A C12A -179.0(8) . . . . ?
C18A C10A C11A C12A -2.5(8) . . . . ?
O1A C11A C12A C17A -177.0(7) . . . . ?
C10A C11A C12A C17A 0.8(9) . . . . ?
O1A C11A C12A C13A 3.9(13) . . . . ?
C10A C11A C12A C13A -178.3(8) . . . . ?
C17A C12A C13A C14A -0.3(12) . . . . ?
C11A C12A C13A C14A 178.6(8) . . . . ?
C12A C13A C14A O2A -179.3(7) . . . . ?
C12A C13A C14A C15A 0.4(11) . . . . ?
C30A O2A C14A C13A 12.6(11) . . . . ?
C30A O2A C14A C15A -167.1(7) . . . . ?
C31A O3A C15A C16A -3.0(11) . . . . ?
C31A O3A C15A C14A 176.4(7) . . . . ?
C13A C14A C15A O3A -178.4(7) . . . . ?
O2A C14A C15A O3A 1.3(10) . . . . ?
C13A C14A C15A C16A 1.0(12) . . . . ?
O2A C14A C15A C16A -179.4(7) . . . . ?
O3A C15A C16A C17A 177.0(7) . . . . ?
C14A C15A C16A C17A -2.3(11) . . . . ?
C15A C16A C17A C12A 2.3(11) . . . . ?
C15A C16A C17A C18A -179.4(8) . . . . ?
C13A C12A C17A C16A -1.1(12) . . . . ?
C11A C12A C17A C16A 179.8(7) . . . . ?
C13A C12A C17A C18A -179.8(7) . . . . ?
C11A C12A C17A C18A 1.1(9) . . . . ?
C9A C10A C18A C19A -5.3(12) . . . . ?
C11A C10A C18A C19A 177.9(7) . . . . ?
C9A C10A C18A C17A 180.0(7) . . . . ?
C11A C10A C18A C17A 3.2(9) . . . . ?
C16A C17A C18A C19A 4.9(15) . . . . ?
C12A C17A C18A C19A -176.6(8) . . . . ?
C16A C17A C18A C10A 178.8(8) . . . . ?
C12A C17A C18A C10A -2.7(9) . . . . ?
C10A C18A C19A C7A 9.7(11) . . . . ?
C17A C18A C19A C7A -177.0(8) . . . . ?
C10A C18A C19A N1A -172.1(7) . . . . ?
C17A C18A C19A N1A 1.2(13) . . . . ?
N2A C7A C19A C18A 177.2(7) . . . . ?
C8A C7A C19A C18A -4.2(12) . . . . ?
N2A C7A C19A N1A -1.0(11) . . . . ?
C8A C7A C19A N1A 177.6(7) . . . . ?
C1A N1A C19A C18A -152.9(7) . . . . ?
C20A N1A C19A C18A 71.2(9) . . . . ?
C1A N1A C19A C7A 25.3(10) . . . . ?
C20A N1A C19A C7A -110.6(8) . . . . ?
C1A N1A C20A C21A -117.9(8) . . . . ?
C19A N1A C20A C21A 18.3(10) . . . . ?
C1A N1A C20A C25A 60.1(10) . . . . ?
C19A N1A C20A C25A -163.7(7) . . . . ?
C25A C20A C21A C22A -0.6(13) . . . . ?
N1A C20A C21A C22A 177.4(8) . . . . ?
C20A C21A C22A C23A 1.1(14) . . . . ?
C21A C22A C23A C24A -0.1(14) . . . . ?
C22A C23A C24A C25A -1.4(14) . . . . ?
C21A C20A C25A C24A -0.9(13) . . . . ?
N1A C20A C25A C24A -178.9(7) . . . . ?
C23A C24A C25A C20A 2.0(14) . . . . ?
C19B N1B C1B C2B 145.0(8) . . . . ?
C20B N1B C1B C2B -77.6(10) . . . . ?
C19B N1B C1B C6B -37.2(10) . . . . ?
C20B N1B C1B C6B 100.2(8) . . . . ?
C6B C1B C2B C3B -3.4(13) . . . . ?
N1B C1B C2B C3B 174.2(8) . . . . ?
C1B C2B C3B C4B 0.7(13) . . . . ?
C2B C3B C4B C5B 1.1(14) . . . . ?
C3B C4B C5B C6B -0.2(13) . . . . ?
C7B N2B C6B C1B 22.5(11) . . . . ?
C7B N2B C6B C5B -156.6(7) . . . . ?
C2B C1B C6B N2B -174.9(8) . . . . ?
N1B C1B C6B N2B 7.3(11) . . . . ?
C2B C1B C6B C5B 4.2(12) . . . . ?
N1B C1B C6B C5B -173.5(7) . . . . ?
C4B C5B C6B N2B 176.7(8) . . . . ?
C4B C5B C6B C1B -2.4(12) . . . . ?
C6B N2B C7B C8B 158.9(8) . . . . ?
C6B N2B C7B C19B -19.8(11) . . . . ?
N2B C7B C8B C9B -175.5(7) . . . . ?
C19B C7B C8B C9B 3.1(13) . . . . ?
N2B C7B C8B C26B 10.0(12) . . . . ?
C19B C7B C8B C26B -171.3(8) . . . . ?
C7B C8B C9B C10B 0.3(12) . . . . ?
C26B C8B C9B C10B 174.6(7) . . . . ?
C7B C8B C9B Si1B 176.2(6) . . . . ?
C26B C8B C9B Si1B -9.6(11) . . . . ?
C8B C9B C10B C18B 0.0(12) . . . . ?
Si1B C9B C10B C18B -176.1(6) . . . . ?
C8B C9B C10B C11B -172.3(8) . . . . ?
Si1B C9B C10B C11B 11.6(11) . . . . ?
C18B C10B C11B O1B -167.1(8) . . . . ?
C9B C10B C11B O1B 6.3(14) . . . . ?
C18B C10B C11B C12B 6.7(8) . . . . ?
C9B C10B C11B C12B -180.0(8) . . . . ?
O1B C11B C12B C13B -8.1(14) . . . . ?
C10B C11B C12B C13B 178.0(8) . . . . ?
O1B C11B C12B C17B 169.6(8) . . . . ?
C10B C11B C12B C17B -4.3(9) . . . . ?
C17B C12B C13B C14B -0.5(11) . . . . ?
C11B C12B C13B C14B 177.0(8) . . . . ?
C12B C13B C14B O2B -178.6(7) . . . . ?
C12B C13B C14B C15B -1.3(12) . . . . ?
C30B O2B C14B C13B 14.7(11) . . . . ?
C30B O2B C14B C15B -162.8(7) . . . . ?
C31B O3B C15B C16B -21.5(12) . . . . ?
C31B O3B C15B C14B 158.1(7) . . . . ?
C13B C14B C15B O3B -177.8(7) . . . . ?
O2B C14B C15B O3B -0.2(10) . . . . ?
C13B C14B C15B C16B 1.8(12) . . . . ?
O2B C14B C15B C16B 179.5(7) . . . . ?
O3B C15B C16B C17B 179.1(7) . . . . ?
C14B C15B C16B C17B -0.5(12) . . . . ?
C15B C16B C17B C12B -1.3(12) . . . . ?
C15B C16B C17B C18B -176.8(8) . . . . ?
C13B C12B C17B C16B 1.9(12) . . . . ?
C11B C12B C17B C16B -176.2(7) . . . . ?
C13B C12B C17B C18B 178.4(7) . . . . ?
C11B C12B C17B C18B 0.3(8) . . . . ?
C9B C10B C18B C19B -3.7(12) . . . . ?
C11B C10B C18B C19B 170.2(7) . . . . ?
C9B C10B C18B C17B 179.5(7) . . . . ?
C11B C10B C18B C17B -6.6(9) . . . . ?
C16B C17B C18B C19B 3.8(15) . . . . ?
C12B C17B C18B C19B -172.2(8) . . . . ?
C16B C17B C18B C10B -179.9(8) . . . . ?
C12B C17B C18B C10B 4.1(9) . . . . ?
C10B C18B C19B N1B -168.8(7) . . . . ?
C17B C18B C19B N1B 7.2(14) . . . . ?
C10B C18B C19B C7B 6.8(11) . . . . ?
C17B C18B C19B C7B -177.2(8) . . . . ?
C1B N1B C19B C18B -144.6(8) . . . . ?
C20B N1B C19B C18B 79.2(10) . . . . ?
C1B N1B C19B C7B 39.8(10) . . . . ?
C20B N1B C19B C7B -96.4(9) . . . . ?
C8B C7B C19B C18B -6.7(12) . . . . ?
N2B C7B C19B C18B 172.0(7) . . . . ?
C8B C7B C19B N1B 169.2(8) . . . . ?
N2B C7B C19B N1B -12.1(11) . . . . ?
C19B N1B C20B C25B 140.7(8) . . . . ?
C1B N1B C20B C25B 5.0(11) . . . . ?
C19B N1B C20B C21B -38.6(11) . . . . ?
C1B N1B C20B C21B -174.3(7) . . . . ?
C25B C20B C21B C22B 2.3(12) . . . . ?
N1B C20B C21B C22B -178.5(8) . . . . ?
C20B C21B C22B C23B -0.2(13) . . . . ?
C21B C22B C23B C24B -0.5(13) . . . . ?
C22B C23B C24B C25B -1.0(13) . . . . ?
C23B C24B C25B C20B 3.2(13) . . . . ?
C21B C20B C25B C24B -3.7(12) . . . . ?
N1B C20B C25B C24B 177.0(8) . . . . ?
C19C N1C C1C C6C -43.7(9) . . . . ?
C20C N1C C1C C6C 92.5(8) . . . . ?
C19C N1C C1C C2C 137.8(7) . . . . ?
C20C N1C C1C C2C -86.0(9) . . . . ?
C6C C1C C2C C3C -3.1(12) . . . . ?
N1C C1C C2C C3C 175.4(7) . . . . ?
C1C C2C C3C C4C 0.4(12) . . . . ?
C2C C3C C4C C5C 1.3(12) . . . . ?
C3C C4C C5C C6C -0.4(12) . . . . ?
C2C C1C C6C C5C 4.0(12) . . . . ?
N1C C1C C6C C5C -174.5(7) . . . . ?
C2C C1C C6C N2C -170.9(7) . . . . ?
N1C C1C C6C N2C 10.5(10) . . . . ?
C4C C5C C6C C1C -2.3(12) . . . . ?
C4C C5C C6C N2C 172.4(7) . . . . ?
C7C N2C C6C C1C 26.7(10) . . . . ?
C7C N2C C6C C5C -148.1(7) . . . . ?
C6C N2C C7C C8C 146.6(7) . . . . ?
C6C N2C C7C C19C -27.5(9) . . . . ?
N2C C7C C8C C9C -175.3(7) . . . . ?
C19C C7C C8C C9C -1.5(11) . . . . ?
N2C C7C C8C C26C -2.2(11) . . . . ?
C19C C7C C8C C26C 171.6(7) . . . . ?
C7C C8C C9C C10C 7.5(11) . . . . ?
C26C C8C C9C C10C -165.3(7) . . . . ?
C7C C8C C9C Si1C -167.6(6) . . . . ?
C26C C8C C9C Si1C 19.6(11) . . . . ?
C28C Si1C C9C C10C 81.3(7) . . . . ?
C29C Si1C C9C C10C -44.0(7) . . . . ?
C27C Si1C C9C C10C -155.2(6) . . . . ?
C28C Si1C C9C C8C -103.8(7) . . . . ?
C29C Si1C C9C C8C 130.9(7) . . . . ?
C27C Si1C C9C C8C 19.7(8) . . . . ?
C8C C9C C10C C18C -7.8(11) . . . . ?
Si1C C9C C10C C18C 167.5(6) . . . . ?
C8C C9C C10C C11C 166.3(8) . . . . ?
Si1C C9C C10C C11C -18.3(11) . . . . ?
C18C C10C C11C O1C 168.3(8) . . . . ?
C9C C10C C11C O1C -6.6(14) . . . . ?
C18C C10C C11C C12C -5.9(9) . . . . ?
C9C C10C C11C C12C 179.2(8) . . . . ?
O1C C11C C12C C17C -169.6(8) . . . . ?
C10C C11C C12C C17C 4.6(9) . . . . ?
O1C C11C C12C C13C 8.1(15) . . . . ?
C10C C11C C12C C13C -177.7(8) . . . . ?
C17C C12C C13C C14C 0.4(12) . . . . ?
C11C C12C C13C C14C -177.1(8) . . . . ?
C12C C13C C14C O2C 179.7(7) . . . . ?
C12C C13C C14C C15C -1.2(12) . . . . ?
C30C O2C C14C C13C 5.5(11) . . . . ?
C30C O2C C14C C15C -173.6(7) . . . . ?
C31C O3C C15C C14C -176.5(7) . . . . ?
C31C O3C C15C C16C 3.0(11) . . . . ?
C13C C14C C15C O3C -178.9(7) . . . . ?
O2C C14C C15C O3C 0.3(10) . . . . ?
C13C C14C C15C C16C 1.5(12) . . . . ?
O2C C14C C15C C16C -179.2(7) . . . . ?
O3C C15C C16C C17C 179.4(7) . . . . ?
C14C C15C C16C C17C -1.1(11) . . . . ?
C13C C12C C17C C16C 0.1(11) . . . . ?
C11C C12C C17C C16C 178.0(7) . . . . ?
C13C C12C C17C C18C -179.5(7) . . . . ?
C11C C12C C17C C18C -1.6(9) . . . . ?
C15C C16C C17C C12C 0.3(11) . . . . ?
C15C C16C C17C C18C 179.8(7) . . . . ?
C9C C10C C18C C19C 1.8(12) . . . . ?
C11C C10C C18C C19C -173.6(7) . . . . ?
C9C C10C C18C C17C -179.7(7) . . . . ?
C11C C10C C18C C17C 5.0(8) . . . . ?
C12C C17C C18C C19C 176.1(8) . . . . ?
C16C C17C C18C C19C -3.4(14) . . . . ?
C12C C17C C18C C10C -2.3(8) . . . . ?
C16C C17C C18C C10C 178.2(8) . . . . ?
C10C C18C C19C C7C 4.8(11) . . . . ?
C17C C18C C19C C7C -173.4(7) . . . . ?
C10C C18C C19C N1C -177.6(7) . . . . ?
C17C C18C C19C N1C 4.2(13) . . . . ?
C8C C7C C19C C18C -5.0(11) . . . . ?
N2C C7C C19C C18C 169.1(7) . . . . ?
C8C C7C C19C N1C 177.3(7) . . . . ?
N2C C7C C19C N1C -8.6(10) . . . . ?
C20C N1C C19C C18C 88.7(9) . . . . ?
C1C N1C C19C C18C -135.1(7) . . . . ?
C20C N1C C19C C7C -93.7(8) . . . . ?
C1C N1C C19C C7C 42.5(9) . . . . ?
C19C N1C C20C C21C -37.3(10) . . . . ?
C1C N1C C20C C21C -170.7(7) . . . . ?
C19C N1C C20C C25C 143.6(7) . . . . ?
C1C N1C C20C C25C 10.2(10) . . . . ?
C25C C20C C21C C22C 0.5(12) . . . . ?
N1C C20C C21C C22C -178.6(7) . . . . ?
C20C C21C C22C C23C 0.4(13) . . . . ?
C21C C22C C23C C24C -2.2(14) . . . . ?
C22C C23C C24C C25C 3.0(14) . . . . ?
C21C C20C C25C C24C 0.2(12) . . . . ?
N1C C20C C25C C24C 179.3(7) . . . . ?
C23C C24C C25C C20C -2.0(13) . . . . ?
C20D N1D C1D C2D -78.3(10) . . . . ?
C19D N1D C1D C2D 140.2(8) . . . . ?
C20D N1D C1D C6D 103.5(9) . . . . ?
C19D N1D C1D C6D -38.1(9) . . . . ?
C6D C1D C2D C3D -4.7(13) . . . . ?
N1D C1D C2D C3D 177.1(8) . . . . ?
C1D C2D C3D C4D 1.1(13) . . . . ?
C2D C3D C4D C5D 3.0(13) . . . . ?
C3D C4D C5D C6D -3.5(13) . . . . ?
C7D N2D C6D C5D -150.4(8) . . . . ?
C7D N2D C6D C1D 25.4(11) . . . . ?
C4D C5D C6D N2D 175.7(8) . . . . ?
C4D C5D C6D C1D -0.1(12) . . . . ?
C2D C1D C6D N2D -171.8(7) . . . . ?
N1D C1D C6D N2D 6.5(11) . . . . ?
C2D C1D C6D C5D 4.2(12) . . . . ?
N1D C1D C6D C5D -177.5(7) . . . . ?
C6D N2D C7D C8D 158.4(8) . . . . ?
C6D N2D C7D C19D -22.0(11) . . . . ?
N2D C7D C8D C9D 179.4(8) . . . . ?
C19D C7D C8D C9D -0.2(12) . . . . ?
N2D C7D C8D C26D -1.2(12) . . . . ?
C19D C7D C8D C26D 179.3(7) . . . . ?
C7D C8D C9D C10D 9.8(12) . . . . ?
C26D C8D C9D C10D -169.6(8) . . . . ?
C7D C8D C9D Si1D -161.5(7) . . . . ?
C26D C8D C9D Si1D 19.1(12) . . . . ?
C8D C9D C10D C18D -9.3(12) . . . . ?
Si1D C9D C10D C18D 162.3(6) . . . . ?
C8D C9D C10D C11D 171.4(8) . . . . ?
Si1D C9D C10D C11D -16.9(12) . . . . ?
C18D C10D C11D O1D 169.8(9) . . . . ?
C9D C10D C11D O1D -10.9(15) . . . . ?
C18D C10D C11D C12D -5.6(9) . . . . ?
C9D C10D C11D C12D 173.7(8) . . . . ?
O1D C11D C12D C17D -170.7(8) . . . . ?
C10D C11D C12D C17D 4.9(9) . . . . ?
O1D C11D C12D C13D 9.9(15) . . . . ?
C10D C11D C12D C13D -174.5(8) . . . . ?
C17D C12D C13D C14D -1.5(12) . . . . ?
C11D C12D C13D C14D 177.9(8) . . . . ?
C30D O2D C14D C13D 22.5(12) . . . . ?
C30D O2D C14D C15D -157.0(7) . . . . ?
C12D C13D C14D O2D -178.1(7) . . . . ?
C12D C13D C14D C15D 1.4(12) . . . . ?
C31D O3D C15D C16D -5.2(11) . . . . ?
C31D O3D C15D C14D 172.7(7) . . . . ?
O2D C14D C15D C16D 179.5(7) . . . . ?
C13D C14D C15D C16D -0.1(12) . . . . ?
O2D C14D C15D O3D 1.5(10) . . . . ?
C13D C14D C15D O3D -178.0(7) . . . . ?
O3D C15D C16D C17D 176.6(7) . . . . ?
C14D C15D C16D C17D -1.2(12) . . . . ?
C15D C16D C17D C12D 1.1(12) . . . . ?
C15D C16D C17D C18D -175.1(8) . . . . ?
C13D C12D C17D C16D 0.2(12) . . . . ?
C11D C12D C17D C16D -179.3(7) . . . . ?
C13D C12D C17D C18D 177.2(7) . . . . ?
C11D C12D C17D C18D -2.4(9) . . . . ?
C9D C10D C18D C19D -0.9(12) . . . . ?
C11D C10D C18D C19D 178.5(8) . . . . ?
C9D C10D C18D C17D -175.0(7) . . . . ?
C11D C10D C18D C17D 4.4(9) . . . . ?
C16D C17D C18D C19D 1.8(15) . . . . ?
C12D C17D C18D C19D -174.8(8) . . . . ?
C16D C17D C18D C10D 175.3(8) . . . . ?
C12D C17D C18D C10D -1.3(9) . . . . ?
C10D C18D C19D C7D 10.9(12) . . . . ?
C17D C18D C19D C7D -176.3(8) . . . . ?
C10D C18D C19D N1D -166.3(7) . . . . ?
C17D C18D C19D N1D 6.6(13) . . . . ?
N2D C7D C19D C18D 170.0(7) . . . . ?
C8D C7D C19D C18D -10.3(12) . . . . ?
N2D C7D C19D N1D -12.7(11) . . . . ?
C8D C7D C19D N1D 166.9(7) . . . . ?
C20D N1D C19D C18D 76.0(10) . . . . ?
C1D N1D C19D C18D -140.9(8) . . . . ?
C20D N1D C19D C7D -101.2(8) . . . . ?
C1D N1D C19D C7D 41.9(10) . . . . ?
C19D N1D C20D C25D 164.1(7) . . . . ?
C1D N1D C20D C25D 24.0(11) . . . . ?
C19D N1D C20D C21D -17.8(10) . . . . ?
C1D N1D C20D C21D -157.9(7) . . . . ?
C25D C20D C21D C22D 2.0(12) . . . . ?
N1D C20D C21D C22D -176.1(7) . . . . ?
C20D C21D C22D C23D -2.2(13) . . . . ?
C21D C22D C23D C24D 0.8(13) . . . . ?
C22D C23D C24D C25D 0.8(14) . . . . ?
C21D C20D C25D C24D -0.4(12) . . . . ?
N1D C20D C25D C24D 177.7(7) . . . . ?
C23D C24D C25D C20D -0.9(13) . . . . ?

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
N2A H2A O1B 0.88 2.21 3.063(9) 164.3 1_545 yes
C16A H16A N1A 0.95 2.69 3.233(10) 117.0 . yes
N2B H2B O2A 0.88 2.30 2.971(8) 133.0 . yes
C16B H16B N1B 0.95 2.69 3.235(11) 117.2 . yes
N2C H2C O2D 0.88 2.30 3.011(9) 137.3 . yes
N2C H2C O3D 0.88 2.35 3.109(8) 144.8 . yes
C16C H16C N1C 0.95 2.66 3.214(10) 117.7 . yes
N2D H2D O1A 0.88 2.44 3.244(8) 152.4 2_665 yes
C16D H16D N1D 0.95 2.51 3.082(9) 118.5 . yes
C2 H2F O1D 0.98 2.47 3.421(17) 162.3 2_666 yes

_refine_diff_density_max         0.490
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.078


# start Validation Reply Form
_vrf_THETM01_23003z              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: ... Resolution cutoff at 0.95 angstrom. VGY
;
_vrf_PLAT201_23003z              
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 144 Report
RESPONSE: ... Insufficient data to refine O, N, and C atoms
with anisotropic displacements. VGY
;
_vrf_PLAT340_23003z              
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01201 Ang.
RESPONSE: ... Resolution cutoff at 0.95 angstrom. VGY
;
_vrf_PLAT084_23003z              
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.26 Report
RESPONSE: ... Very small specimen with four molecules of interest
per asymmetric unit. VGY
;
_vrf_PLAT202_23003z              
;
PROBLEM: Isotropic non-H Atoms in Anion/Solvent ......... 3 Check
RESPONSE: ... Resolution cutoff at 0.95 angstrom. VGY
;
_vrf_PLAT244_23003z              
;
PROBLEM: Low Solvent Ueq as Compared to Neighbors of C1 Check
RESPONSE: ... Acknowledged. VGY
;
_vrf_PLAT414_23003z              
;
PROBLEM: Short Intra D-H..H-X H2B ..H26E . 1.97 Ang.
RESPONSE: ... Acknowledged. VGY
;
_vrf_PLAT906_23003z              
;
PROBLEM: Large K Value in the Analysis of Variance ...... 4.112 Check
RESPONSE: ... Resolution cutoff at 0.95 angstrom. VGY
;
_vrf_PLAT910_23003z              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 8 Note
RESPONSE: ... Acknowledged. VGY
;
_vrf_PLAT911_23003z              
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.527 67 Report
RESPONSE: ... Acknowledged. VGY
;
_vrf_PLAT976_23003z              
;
PROBLEM: Check Calcd Resid. Dens. 0.82Ang From N1 . -0.49 eA-3
RESPONSE: ... Acknowledged. VGY
;
# end Validation Reply Form


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
