# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_skp_sni_1093r_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1512387'
_audit_update_record             
;
2016-10-27 deposited with the CCDC.
2017-03-29 downloaded from the CCDC.
;
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H100 N2 S Si2'
_chemical_formula_sum            'C78 H100 N2 S Si2'
_chemical_formula_weight         1153.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
S S 0.1246 0.1234 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.523(9)
_cell_length_b                   17.690(11)
_cell_length_c                   28.487(17)
_cell_angle_alpha                99.08(2)
_cell_angle_beta                 102.73(2)
_cell_angle_gamma                103.53(2)
_cell_volume                     7235(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1731
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      17.70
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.4660
_diffrn_reflns_av_unetI/netI     0.5370
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            85829
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         0.751
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5020
_reflns_number_total             25388
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1732
_refine_ls_number_reflns         25388
_refine_ls_number_restraints     2159
_refine_ls_R_factor_all          0.4700
_refine_ls_R_factor_gt           0.1749
_refine_ls_restrained_S_all      0.986
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3995
_refine_ls_wR_factor_ref         0.5827
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Si1_1-C43_1 = Si1_1-C42_1 = Si1_1-C44_1
 1.9 with sigma of 0.02
 C39A_2-C34A_2 \\sim C39A_2-C38A_2 \\sim C38A_2-C37A_2 \\sim C37A_2-C36A_2
\\sim C36A_2-C35A_2
 \\sim C35A_2-C34A_2 \\sim C39B_2-C34B_2 \\sim C39B_2-C38B_2 \\sim
C38B_2-C37B_2 \\sim C37B_2-
 C36B_2 \\sim C36B_2-C35B_2 \\sim C35B_2-C34B_2
 with sigma of 0.04
 C34A_2-C31_2 \\sim C34B_2-C31_2
 with sigma of 0.04
 C62_2-C39A_2 \\sim C62_2-C39B_2
 with sigma of 0.04
 C34A_2-C36A_2 \\sim C34A_2-C38A_2 \\sim C35A_2-C37A_2 \\sim C35A_2-C39A_2
\\sim C36A_2-C38A_2
 \\sim C37A_2-C39A_2
 with sigma of 0.04
 C34B_2-C36B_2 \\sim C34B_2-C38B_2 \\sim C35B_2-C37B_2 \\sim C35B_2-C39B_2
\\sim C36B_2-C38B_2
 \\sim C37B_2-C39B_2
 with sigma of 0.04
 C62_2-C39A_2 \\sim C62_2-C39B_2 \\sim C34A_2-C31_2 \\sim C34B_2-C31_2
 with sigma of 0.04
 C62_2-C39A_2 \\sim C62_2-C39B_2
 with sigma of 0.04
 C40B_2-C37B_2 \\sim C40A_2-C37A_2
 with sigma of 0.04
 C71_1-C74A_1 \\sim C71_1-C74B_1
 with sigma of 0.04
 C73A_1-C72_1 \\sim C73B_1-C72_1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C34A_2 \\sim C35A_2 \\sim C36A_2 \\sim C37A_2 \\sim C38A_2 \\sim C39A_2 \\sim
C34B_2 \\sim C35B_2 \\sim C36B_2 \\sim C37B_2 \\sim C38B_2 \\sim C39B_2: within
2A with sigma of 0.02 and sigma for terminal atoms of 0.04
C40B_2 \\sim C40A_2 \\sim C41B_2 \\sim C41A_2: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.04
C42A_2 \\sim C42B_2 \\sim C43A_2 \\sim C43B_2 \\sim C44A_2 \\sim C44B_2: within
2A with sigma of 0.02 and sigma for terminal atoms of 0.04
Si2B_2 \\sim Si2A_2: within 2A with sigma of 0.02 and sigma for terminal atoms
of 0.04
C54A_2 \\sim C55A_2 \\sim C56A_2 \\sim C57A_2 \\sim C58A_2 \\sim C59A_2 \\sim
C60A_2 \\sim C61A_2: within 2A with sigma of 0.02 and sigma for terminal atoms
of 0.04
C54B_2 \\sim C55B_2 \\sim C56B_2 \\sim C57B_2 \\sim C58B_2 \\sim C59B_2 \\sim
C60B_2 \\sim C61B_2: within 2A with sigma of 0.02 and sigma for terminal atoms
of 0.04
C71_1 \\sim C72_1 \\sim C73A_1 \\sim C73B_1 \\sim C74B_1 \\sim C74A_1 \\sim
C75B_1 \\sim C75A_1 \\sim C76A_1 \\sim C76B_1 \\sim C77B_1 \\sim C77A_1 \\sim
C78A_1 \\sim C78B_1: within 2A with sigma of 0.02 and sigma for terminal atoms
of 0.04
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{C46_1, C47_1, C48_1, C49_1, C50_1, C51_1, C52_1, C53_1} sigma for 1-2: 0.02,
1-3: 0.04
as
{C71_1, C72_1, C73A_1, C74A_1, C75A_1, C76A_1, C77A_1, C78A_1}
{C48_1, C49_1, C50_1, C51_1, C52_1, C53_1} sigma for 1-2: 0.02, 1-3: 0.04
as
{C73B_1, C74B_1, C75B_1, C76B_1, C77B_1, C78B_1}
{C21_1, C22_1, Si2_1, C23_1, C24_1, C25_1} sigma for 1-2: 0.02, 1-3: 0.04
as
{C40A_2, C41A_2, Si2A_2, C42A_2, C43A_2, C44A_2}
{C21_1, C22_1, Si2_1, C23_1, C24_1, C25_1} sigma for 1-2: 0.02, 1-3: 0.04
as
{C40B_2, C41B_2, Si2B_2, C42B_2, C43B_2, C44B_2}
{C46_2, C47_2, C48_2, C49_2, C50_2, C51_2, C52_2, C53_2} sigma for 1-2: 0.02,
1-3: 0.04
as
{C54A_2, C55A_2, C56A_2, C57A_2, C58A_2, C59A_2, C60A_2, C61A_2}
{C46_2, C47_2, C48_2, C49_2, C50_2, C51_2, C52_2, C53_2} sigma for 1-2: 0.02,
1-3: 0.04
as
{C54B_2, C55B_2, C56B_2, C57B_2, C58B_2, C59B_2, C60B_2, C61B_2}
6. Others
 Sof(C34B)=Sof(C35B)=Sof(H35B)=Sof(C36B)=Sof(H36B)=Sof(C37B)=Sof(C38B)=
 Sof(H38B)=Sof(C39B)=Sof(C40B)=Sof(C41B)=Sof(Si2B)=Sof(C42B)=Sof(H42D)=
 Sof(H42E)=Sof(H42F)=Sof(C43B)=Sof(H43D)=Sof(H43E)=Sof(H43F)=Sof(C44B)=
 Sof(H44D)=Sof(H44E)=Sof(H44F)=1-FVAR(1)
 Sof(C34A)=Sof(C35A)=Sof(H35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(C38A)=
 Sof(H38A)=Sof(C39A)=Sof(C40A)=Sof(C41A)=Sof(Si2A)=Sof(C42A)=Sof(H42A)=
 Sof(H42B)=Sof(H42C)=Sof(C43A)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C44A)=
 Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(1)
 Sof(C54B)=Sof(H54C)=Sof(H54D)=Sof(C55B)=Sof(H55C)=Sof(H55D)=Sof(C56B)=
 Sof(H56C)=Sof(H56D)=Sof(C57B)=Sof(H57C)=Sof(H57D)=Sof(C58B)=Sof(H58C)=
 Sof(H58D)=Sof(C59B)=Sof(H59C)=Sof(H59D)=Sof(C60B)=Sof(H60C)=Sof(H60D)=
 Sof(C61B)=Sof(H61D)=Sof(H61E)=Sof(H61F)=1-FVAR(2)
 Sof(C54A)=Sof(H54A)=Sof(H54B)=Sof(C55A)=Sof(H55A)=Sof(H55B)=Sof(C56A)=
 Sof(H56A)=Sof(H56B)=Sof(C57A)=Sof(H57A)=Sof(H57B)=Sof(C58A)=Sof(H58A)=
 Sof(H58B)=Sof(C59A)=Sof(H59A)=Sof(H59B)=Sof(C60A)=Sof(H60A)=Sof(H60B)=
 Sof(C61A)=Sof(H61A)=Sof(H61B)=Sof(H61C)=FVAR(2)
 Sof(H72A)=Sof(H72B)=Sof(C73B)=Sof(H73C)=Sof(H73D)=Sof(C74B)=Sof(H74C)=
 Sof(H74D)=Sof(C75B)=Sof(H75C)=Sof(H75D)=Sof(C76B)=Sof(H76C)=Sof(H76D)=
 Sof(C77B)=Sof(H77C)=Sof(H77D)=Sof(C78B)=Sof(H78D)=Sof(H78E)=Sof(H78F)=1-FVAR(3)
 Sof(H72C)=Sof(H72D)=Sof(C73A)=Sof(H73A)=Sof(H73B)=Sof(C74A)=Sof(H74A)=
 Sof(H74B)=Sof(C75A)=Sof(H75A)=Sof(H75B)=Sof(C76A)=Sof(H76A)=Sof(H76B)=
 Sof(C77A)=Sof(H77A)=Sof(H77B)=Sof(C78A)=Sof(H78A)=Sof(H78B)=Sof(H78C)=FVAR(3)
7.a Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,
 H50B), C51(H51A,H51B), C52(H52A,H52B), C54(H54A,H54B), C55(H55A,H55B),
 C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B),
  C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B), C66(H66A,H66B), C67(H67A,
 H67B), C68(H68A,H68B), C69(H69A,H69B), C71(H71A,H71B), C72(H72C,H72D),
 C72(H72A,H72B), C73A(H73A,H73B), C74A(H74A,H74B), C75A(H75A,H75B), C76A(H76A,
 H76B), C77A(H77A,H77B), C73B(H73C,H73D), C74B(H74C,H74D), C75B(H75C,H75D),
 C76B(H76C,H76D), C77B(H77C,H77D), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,
 H48B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B),
 C54A(H54A,H54B), C55A(H55A,H55B), C56A(H56A,H56B), C57A(H57A,H57B), C58A(H58A,
 H58B), C59A(H59A,H59B), C60A(H60A,H60B), C54B(H54C,H54D), C55B(H55C,H55D),
 C56B(H56C,H56D), C57B(H57C,H57D), C58B(H58C,H58D), C59B(H59C,H59D), C60B(H60C,
 H60D), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B), C66(H66A,H66B),
 C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B), C71(H71A,H71B), C72(H72A,H72B),
  C73(H73A,H73B), C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B), C77(H77A,H77B)
7.b Me refined with riding coordinates:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C42(H42A,H42B,
 H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C53(H53A,H53B,H53C), C61(H61A,
 H61B,H61C), C70(H70A,H70B,H70C), C78A(H78A,H78B,H78C), C78B(H78D,H78E,H78F),
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C42A(H42A,H42B,
 H42C), C43A(H43A,H43B,H43C), C44A(H44A,H44B,H44C), C42B(H42D,H42E,H42F),
 C43B(H43D,H43E,H43F), C44B(H44D,H44E,H44F), C53(H53A,H53B,H53C), C61A(H61A,
 H61B,H61C), C61B(H61D,H61E,H61F), C70(H70A,H70B,H70C), C78(H78A,H78B,H78C)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C10(H10), C11(H11), C14(H14), C16(H16), C17(H17), C19(H19),
 C29(H29), C30(H30), C33(H33), C36(H36), C38(H38), C39(H39), C3(H3), C4(H4),
 C10(H10), C11(H11), C14(H14), C16(H16), C17(H17), C19(H19), C29(H29), C30(H30),
  C33(H33), C35A(H35A), C36A(H36A), C38A(H38A), C35B(H35B), C36B(H36B),
 C38B(H38B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1_1 C 0.3171(8) 0.4991(7) 0.4611(5) 0.069(4) Uani 1 1 d . U . . .
S1_1 S 0.4633(2) 0.5729(2) 0.45939(17) 0.0974(16) Uani 1 1 d . U . . .
Si1_1 Si 0.1945(5) 1.0546(5) 0.0174(3) 0.238(5) Uani 1 1 d D U . . .
N1_1 N 0.3808(7) 0.5942(6) 0.4218(4) 0.093(4) Uani 1 1 d . U . . .
C2_1 C 0.2391(8) 0.4442(8) 0.4686(5) 0.086(5) Uani 1 1 d . U . . .
N2_1 N 0.4037(6) 0.5059(6) 0.4814(4) 0.087(4) Uani 1 1 d . U . . .
C3_1 C 0.1526(8) 0.4441(8) 0.4428(5) 0.095(5) Uani 1 1 d . U . . .
H3_1 H 0.1010 0.4096 0.4469 0.114 Uiso 1 1 calc R U . . .
C4_1 C 0.1415(9) 0.4950(8) 0.4103(6) 0.100(5) Uani 1 1 d . U . . .
H4_1 H 0.0821 0.4955 0.3952 0.120 Uiso 1 1 calc R U . . .
C5_1 C 0.2148(8) 0.5453(8) 0.3994(5) 0.089(5) Uani 1 1 d . U . . .
C6_1 C 0.3022(8) 0.5503(8) 0.4262(5) 0.085(5) Uani 1 1 d . U . . .
C7_1 C 0.2524(8) 0.3942(8) 0.5020(6) 0.088(5) Uani 1 1 d . U . . .
C8_1 C 0.2628(8) 0.3538(8) 0.5306(5) 0.086(5) Uani 1 1 d . U . . .
C9_1 C 0.2703(8) 0.3013(8) 0.5654(5) 0.080(4) Uani 1 1 d . U . . .
C10_1 C 0.1938(9) 0.2432(8) 0.5638(6) 0.100(5) Uani 1 1 d . U . . .
H10_1 H 0.1395 0.2371 0.5400 0.120 Uiso 1 1 calc R U . . .
C11_1 C 0.1945(9) 0.1925(8) 0.5968(6) 0.110(6) Uani 1 1 d . U . . .
H11_1 H 0.1436 0.1500 0.5934 0.132 Uiso 1 1 calc R U . . .
C12_1 C 0.2725(9) 0.2078(8) 0.6341(6) 0.089(5) Uani 1 1 d . U . . .
C13_1 C 0.3515(8) 0.2663(8) 0.6367(5) 0.086(4) Uani 1 1 d . U . . .
C14_1 C 0.3494(9) 0.3145(8) 0.6017(5) 0.084(4) Uani 1 1 d . U . . .
H14_1 H 0.4013 0.3548 0.6034 0.101 Uiso 1 1 calc R U . . .
C15_1 C 0.2937(9) 0.1679(8) 0.6741(5) 0.087(4) Uani 1 1 d . U . . .
C16_1 C 0.2344(10) 0.1079(8) 0.6892(5) 0.094(5) Uani 1 1 d . U . . .
H16_1 H 0.1731 0.0863 0.6714 0.113 Uiso 1 1 calc R U . . .
C17_1 C 0.2696(11) 0.0825(9) 0.7305(6) 0.120(6) Uani 1 1 d . U . . .
H17_1 H 0.2321 0.0420 0.7401 0.144 Uiso 1 1 calc R U . . .
C18_1 C 0.3589(11) 0.1157(9) 0.7577(6) 0.102(5) Uani 1 1 d . U . . .
C19_1 C 0.4189(10) 0.1763(9) 0.7423(6) 0.109(5) Uani 1 1 d . U . . .
H19_1 H 0.4806 0.1975 0.7596 0.131 Uiso 1 1 calc R U . . .
C20_1 C 0.3833(9) 0.2013(8) 0.7023(5) 0.088(4) Uani 1 1 d . U . . .
C21_1 C 0.3969(11) 0.0885(10) 0.8018(6) 0.120(6) Uani 1 1 d D U . . .
C22_1 C 0.4245(13) 0.0655(12) 0.8377(7) 0.153(7) Uani 1 1 d D U . . .
Si2_1 Si 0.4590(5) 0.0292(5) 0.8932(3) 0.184(3) Uani 1 1 d D U . . .
C23_1 C 0.3865(17) -0.0784(13) 0.8804(8) 0.221(8) Uani 1 1 d D U . . .
H23A_1 H 0.4025 -0.1001 0.9088 0.332 Uiso 1 1 calc R U . . .
H23B_1 H 0.3226 -0.0803 0.8731 0.332 Uiso 1 1 calc R U . . .
H23C_1 H 0.3980 -0.1091 0.8526 0.332 Uiso 1 1 calc R U . . .
C24_1 C 0.4440(17) 0.0927(14) 0.9477(7) 0.212(9) Uani 1 1 d D U . . .
H24A_1 H 0.4626 0.0724 0.9765 0.318 Uiso 1 1 calc R U . . .
H24B_1 H 0.4811 0.1464 0.9524 0.318 Uiso 1 1 calc R U . . .
H24C_1 H 0.3805 0.0920 0.9423 0.318 Uiso 1 1 calc R U . . .
C25_1 C 0.5795(15) 0.0322(15) 0.9003(8) 0.209(9) Uani 1 1 d D U . . .
H25A_1 H 0.6018 0.0136 0.9292 0.313 Uiso 1 1 calc R U . . .
H25B_1 H 0.5852 -0.0014 0.8718 0.313 Uiso 1 1 calc R U . . .
H25C_1 H 0.6151 0.0860 0.9035 0.313 Uiso 1 1 calc R U . . .
C26_1 C 0.1978(8) 0.5942(8) 0.3642(5) 0.083(5) Uani 1 1 d . U . . .
C27_1 C 0.1793(8) 0.6293(8) 0.3332(5) 0.090(5) Uani 1 1 d . U . . .
C28_1 C 0.1566(9) 0.6707(8) 0.2935(5) 0.091(5) Uani 1 1 d . U . . .
C29_1 C 0.0657(8) 0.6643(8) 0.2745(5) 0.094(5) Uani 1 1 d . U . . .
H29_1 H 0.0221 0.6377 0.2884 0.113 Uiso 1 1 calc R U . . .
C30_1 C 0.0364(9) 0.6989(8) 0.2326(5) 0.097(5) Uani 1 1 d . U . . .
H30_1 H -0.0250 0.6936 0.2177 0.117 Uiso 1 1 calc R U . . .
C31_1 C 0.1071(9) 0.7395(8) 0.2173(5) 0.093(5) Uani 1 1 d . U . . .
C32_1 C 0.2000(9) 0.7494(8) 0.2378(6) 0.097(5) Uani 1 1 d . U . . .
C33_1 C 0.2233(9) 0.7125(8) 0.2752(5) 0.096(5) Uani 1 1 d . U . . .
H33_1 H 0.2847 0.7155 0.2885 0.115 Uiso 1 1 calc R U . . .
C34_1 C 0.1011(9) 0.7845(8) 0.1763(5) 0.095(5) Uani 1 1 d . U . . .
C35_1 C 0.1916(9) 0.8234(9) 0.1753(6) 0.105(5) Uani 1 1 d . U . . .
C36_1 C 0.2037(10) 0.8717(9) 0.1438(5) 0.109(6) Uani 1 1 d . U . . .
H36_1 H 0.2630 0.8989 0.1441 0.131 Uiso 1 1 calc R U . . .
C37_1 C 0.1291(10) 0.8811(9) 0.1110(6) 0.102(5) Uani 1 1 d . U . . .
C38_1 C 0.0394(10) 0.8431(9) 0.1105(6) 0.109(6) Uani 1 1 d . U . . .
H38_1 H -0.0106 0.8513 0.0891 0.131 Uiso 1 1 calc R U . . .
C39_1 C 0.0263(10) 0.7918(9) 0.1431(6) 0.112(6) Uani 1 1 d . U . . .
H39_1 H -0.0327 0.7631 0.1421 0.135 Uiso 1 1 calc R U . . .
C40_1 C 0.1451(11) 0.9355(11) 0.0800(6) 0.138(7) Uani 1 1 d . U . . .
C41_1 C 0.1614(13) 0.9836(12) 0.0556(7) 0.171(8) Uani 1 1 d . U . . .
C42_1 C 0.223(2) 0.9914(13) -0.0366(8) 0.299(10) Uani 1 1 d D U . . .
H42A_1 H 0.2725 0.9701 -0.0234 0.449 Uiso 1 1 calc R U . . .
H42B_1 H 0.1698 0.9485 -0.0545 0.449 Uiso 1 1 calc R U . . .
H42C_1 H 0.2413 1.0246 -0.0583 0.449 Uiso 1 1 calc R U . . .
C43_1 C 0.3028(11) 1.1313(10) 0.0488(7) 0.179(8) Uani 1 1 d D U . . .
H43A_1 H 0.3498 1.1062 0.0599 0.268 Uiso 1 1 calc R U . . .
H43B_1 H 0.3205 1.1632 0.0264 0.268 Uiso 1 1 calc R U . . .
H43C_1 H 0.2948 1.1646 0.0767 0.268 Uiso 1 1 calc R U . . .
C44_1 C 0.1013(12) 1.0970(14) -0.0048(10) 0.305(11) Uani 1 1 d D U . . .
H44A_1 H 0.0461 1.0548 -0.0209 0.457 Uiso 1 1 calc R U . . .
H44B_1 H 0.0915 1.1299 0.0226 0.457 Uiso 1 1 calc R U . . .
H44C_1 H 0.1172 1.1286 -0.0277 0.457 Uiso 1 1 calc R U . . .
C45_1 C 0.4318(9) 0.2660(9) 0.6793(6) 0.099(4) Uani 1 1 d . U . . .
C46_1 C 0.5111(12) 0.2486(11) 0.6612(7) 0.134(5) Uani 1 1 d D U . . .
H46A_1 H 0.5369 0.2930 0.6477 0.161 Uiso 1 1 calc R U . . .
H46B_1 H 0.5582 0.2475 0.6897 0.161 Uiso 1 1 calc R U . . .
C47_1 C 0.4935(11) 0.1765(11) 0.6248(7) 0.136(6) Uani 1 1 d D U . . .
H47A_1 H 0.4443 0.1742 0.5964 0.164 Uiso 1 1 calc R U . . .
H47B_1 H 0.4747 0.1304 0.6385 0.164 Uiso 1 1 calc R U . . .
C48_1 C 0.5849(11) 0.1763(12) 0.6088(7) 0.149(6) Uani 1 1 d D U . . .
H48A_1 H 0.6072 0.2258 0.5991 0.179 Uiso 1 1 calc R U . . .
H48B_1 H 0.6317 0.1732 0.6367 0.179 Uiso 1 1 calc R U . . .
C49_1 C 0.5703(11) 0.1111(12) 0.5689(7) 0.147(6) Uani 1 1 d D U . . .
H49A_1 H 0.5229 0.1139 0.5412 0.176 Uiso 1 1 calc R U . . .
H49B_1 H 0.5486 0.0616 0.5789 0.176 Uiso 1 1 calc R U . . .
C50_1 C 0.6634(11) 0.1106(12) 0.5516(7) 0.144(6) Uani 1 1 d D U . . .
H50A_1 H 0.6862 0.1604 0.5423 0.173 Uiso 1 1 calc R U . . .
H50B_1 H 0.7105 0.1059 0.5788 0.173 Uiso 1 1 calc R U . . .
C51_1 C 0.6450(12) 0.0450(12) 0.5103(7) 0.153(7) Uani 1 1 d D U . . .
H51A_1 H 0.6009 0.0510 0.4822 0.183 Uiso 1 1 calc R U . . .
H51B_1 H 0.6195 -0.0049 0.5188 0.183 Uiso 1 1 calc R U . . .
C52_1 C 0.7374(12) 0.0448(11) 0.4973(7) 0.145(6) Uani 1 1 d D U . . .
H52A_1 H 0.7642 0.0957 0.4903 0.174 Uiso 1 1 calc R U . . .
H52B_1 H 0.7806 0.0366 0.5250 0.174 Uiso 1 1 calc R U . . .
C53_1 C 0.7191(13) -0.0193(11) 0.4541(8) 0.168(8) Uani 1 1 d D U . . .
H53A_1 H 0.7756 -0.0200 0.4458 0.251 Uiso 1 1 calc R U . . .
H53B_1 H 0.6931 -0.0695 0.4614 0.251 Uiso 1 1 calc R U . . .
H53C_1 H 0.6767 -0.0106 0.4268 0.251 Uiso 1 1 calc R U . . .
C54_1 C 0.4759(12) 0.3449(11) 0.7147(7) 0.129(5) Uani 1 1 d . U . . .
H54A_1 H 0.5255 0.3390 0.7401 0.155 Uiso 1 1 calc R U . . .
H54B_1 H 0.5034 0.3824 0.6971 0.155 Uiso 1 1 calc R U . . .
C55_1 C 0.4211(13) 0.3771(11) 0.7371(7) 0.139(6) Uani 1 1 d . U . . .
H55A_1 H 0.3902 0.3395 0.7535 0.167 Uiso 1 1 calc R U . . .
H55B_1 H 0.3746 0.3887 0.7126 0.167 Uiso 1 1 calc R U . . .
C56_1 C 0.4807(19) 0.4575(14) 0.7765(9) 0.189(8) Uani 1 1 d . U . . .
H56A_1 H 0.5320 0.4458 0.7975 0.227 Uiso 1 1 calc R U . . .
H56B_1 H 0.5062 0.4957 0.7587 0.227 Uiso 1 1 calc R U . . .
C57_1 C 0.4362(17) 0.4946(13) 0.8071(9) 0.173(8) Uani 1 1 d . U . . .
H57A_1 H 0.4147 0.4573 0.8264 0.207 Uiso 1 1 calc R U . . .
H57B_1 H 0.3820 0.5018 0.7859 0.207 Uiso 1 1 calc R U . . .
C58_1 C 0.4865(16) 0.5738(12) 0.8427(8) 0.168(7) Uani 1 1 d . U . . .
H58A_1 H 0.5093 0.6117 0.8241 0.202 Uiso 1 1 calc R U . . .
H58B_1 H 0.5394 0.5670 0.8653 0.202 Uiso 1 1 calc R U . . .
C59_1 C 0.4301(18) 0.6103(13) 0.8734(8) 0.181(8) Uani 1 1 d . U . . .
H59A_1 H 0.4081 0.5727 0.8924 0.217 Uiso 1 1 calc R U . . .
H59B_1 H 0.3765 0.6160 0.8508 0.217 Uiso 1 1 calc R U . . .
C60_1 C 0.482(2) 0.6942(14) 0.9103(9) 0.220(11) Uani 1 1 d . U . . .
H60A_1 H 0.5356 0.6893 0.9329 0.264 Uiso 1 1 calc R U . . .
H60B_1 H 0.5022 0.7327 0.8915 0.264 Uiso 1 1 calc R U . . .
C61_1 C 0.421(3) 0.7260(18) 0.9405(12) 0.294(16) Uani 1 1 d . U . . .
H61A_1 H 0.4554 0.7766 0.9619 0.441 Uiso 1 1 calc R U . . .
H61B_1 H 0.3677 0.7323 0.9183 0.441 Uiso 1 1 calc R U . . .
H61C_1 H 0.4011 0.6888 0.9598 0.441 Uiso 1 1 calc R U . . .
C62_1 C 0.2612(9) 0.8004(10) 0.2130(6) 0.106(4) Uani 1 1 d . U . . .
C63_1 C 0.3251(9) 0.8765(9) 0.2513(6) 0.105(4) Uani 1 1 d . U . . .
H63A_1 H 0.3694 0.8607 0.2747 0.126 Uiso 1 1 calc R U . . .
H63B_1 H 0.3592 0.9106 0.2341 0.126 Uiso 1 1 calc R U . . .
C64_1 C 0.2778(10) 0.9239(10) 0.2792(6) 0.115(4) Uani 1 1 d . U . . .
H64A_1 H 0.2418 0.8895 0.2955 0.138 Uiso 1 1 calc R U . . .
H64B_1 H 0.2355 0.9419 0.2561 0.138 Uiso 1 1 calc R U . . .
C65_1 C 0.3416(11) 0.9951(10) 0.3173(6) 0.121(5) Uani 1 1 d . U . . .
H65A_1 H 0.3743 1.0323 0.3012 0.146 Uiso 1 1 calc R U . . .
H65B_1 H 0.3866 0.9783 0.3396 0.146 Uiso 1 1 calc R U . . .
C66_1 C 0.2867(14) 1.0370(13) 0.3471(8) 0.159(7) Uani 1 1 d . U . . .
H66A_1 H 0.2416 1.0532 0.3244 0.191 Uiso 1 1 calc R U . . .
H66B_1 H 0.2538 0.9992 0.3627 0.191 Uiso 1 1 calc R U . . .
C67_1 C 0.3448(17) 1.1071(14) 0.3850(8) 0.181(7) Uani 1 1 d . U . . .
H67A_1 H 0.3718 1.1501 0.3708 0.217 Uiso 1 1 calc R U . . .
H67B_1 H 0.3929 1.0944 0.4078 0.217 Uiso 1 1 calc R U . . .
C68_1 C 0.269(2) 1.1275(17) 0.4104(10) 0.227(9) Uani 1 1 d . U . . .
H68A_1 H 0.2478 1.0891 0.4290 0.272 Uiso 1 1 calc R U . . .
H68B_1 H 0.2182 1.1366 0.3878 0.272 Uiso 1 1 calc R U . . .
C69_1 C 0.345(2) 1.2107(17) 0.4455(10) 0.230(10) Uani 1 1 d . U . . .
H69A_1 H 0.3795 1.2357 0.4249 0.276 Uiso 1 1 calc R U . . .
H69B_1 H 0.3104 1.2464 0.4561 0.276 Uiso 1 1 calc R U . . .
C70_1 C 0.408(2) 1.2053(15) 0.4878(9) 0.239(12) Uani 1 1 d . U . . .
H70A_1 H 0.4473 1.2576 0.5045 0.358 Uiso 1 1 calc R U . . .
H70B_1 H 0.3755 1.1827 0.5095 0.358 Uiso 1 1 calc R U . . .
H70C_1 H 0.4449 1.1720 0.4782 0.358 Uiso 1 1 calc R U . . .
C71_1 C 0.3168(10) 0.7539(9) 0.1871(6) 0.114(4) Uani 1 1 d D U . . .
H71A_1 H 0.3545 0.7896 0.1723 0.137 Uiso 1 1 calc R U . . .
H71B_1 H 0.3580 0.7377 0.2119 0.137 Uiso 1 1 calc R U . . .
C72_1 C 0.2618(12) 0.6833(10) 0.1491(6) 0.142(5) Uani 1 1 d D U . . .
H72C_1 H 0.2198 0.6984 0.1241 0.171 Uiso 0.595(10) 1 calc R U P A -1
H72D_1 H 0.2257 0.6458 0.1636 0.171 Uiso 0.595(10) 1 calc R U P A -1
H72A_1 H 0.2201 0.6988 0.1241 0.171 Uiso 0.405(10) 1 calc R U P A -2
H72B_1 H 0.2251 0.6464 0.1637 0.171 Uiso 0.405(10) 1 calc R U P A -2
C73A_1 C 0.326(2) 0.642(3) 0.125(2) 0.176(6) Uani 0.595(10) 1 d D U P A -1
H73A_1 H 0.3524 0.6752 0.1041 0.211 Uiso 0.595(10) 1 calc R U P A -1
H73B_1 H 0.3764 0.6377 0.1500 0.211 Uiso 0.595(10) 1 calc R U P A -1
C74A_1 C 0.275(3) 0.5650(18) 0.0949(14) 0.204(7) Uani 0.595(10) 1 d D U P A -1
H74A_1 H 0.2271 0.5726 0.0693 0.245 Uiso 0.595(10) 1 calc R U P A -1
H74B_1 H 0.2440 0.5364 0.1157 0.245 Uiso 0.595(10) 1 calc R U P A -1
C75A_1 C 0.324(3) 0.5061(19) 0.0682(15) 0.223(8) Uani 0.595(10) 1 d D U P A -1
H75A_1 H 0.3642 0.4895 0.0932 0.268 Uiso 0.595(10) 1 calc R U P A -1
H75B_1 H 0.2770 0.4587 0.0479 0.268 Uiso 0.595(10) 1 calc R U P A -1
C76A_1 C 0.376(3) 0.543(2) 0.0380(17) 0.248(10) Uani 0.595(10) 1 d D U P A -1
H76A_1 H 0.4204 0.5927 0.0572 0.298 Uiso 0.595(10) 1 calc R U P A -1
H76B_1 H 0.3357 0.5547 0.0105 0.298 Uiso 0.595(10) 1 calc R U P A -1
C77A_1 C 0.427(3) 0.483(3) 0.0187(19) 0.257(12) Uani 0.595(10) 1 d D U P A -1
H77A_1 H 0.4747 0.4793 0.0456 0.308 Uiso 0.595(10) 1 calc R U P A -1
H77B_1 H 0.3834 0.4308 0.0052 0.308 Uiso 0.595(10) 1 calc R U P A -1
C78A_1 C 0.466(4) 0.511(3) -0.0192(17) 0.282(18) Uani 0.595(10) 1 d D U P A -1
H78A_1 H 0.4972 0.4739 -0.0312 0.423 Uiso 0.595(10) 1 calc R U P A -1
H78B_1 H 0.4181 0.5140 -0.0459 0.423 Uiso 0.595(10) 1 calc R U P A -1
H78C_1 H 0.5092 0.5624 -0.0056 0.423 Uiso 0.595(10) 1 calc R U P A -1
C73B_1 C 0.324(2) 0.640(4) 0.124(3) 0.177(7) Uani 0.405(10) 1 d D U P A -2
H73C_1 H 0.3734 0.6809 0.1196 0.213 Uiso 0.405(10) 1 calc R U P A -2
H73D_1 H 0.3511 0.6115 0.1467 0.213 Uiso 0.405(10) 1 calc R U P A -2
C74B_1 C 0.280(5) 0.586(2) 0.0776(18) 0.205(8) Uani 0.405(10) 1 d D U P A -2
H74C_1 H 0.3287 0.5725 0.0643 0.246 Uiso 0.405(10) 1 calc R U P A -2
H74D_1 H 0.2507 0.6145 0.0556 0.246 Uiso 0.405(10) 1 calc R U P A -2
C75B_1 C 0.205(4) 0.503(3) 0.0733(17) 0.233(9) Uani 0.405(10) 1 d D U P A -2
H75C_1 H 0.2296 0.4763 0.0983 0.280 Uiso 0.405(10) 1 calc R U P A -2
H75D_1 H 0.1503 0.5144 0.0800 0.280 Uiso 0.405(10) 1 calc R U P A -2
C76B_1 C 0.180(4) 0.449(3) 0.025(2) 0.275(13) Uani 0.405(10) 1 d D U P A -2
H76C_1 H 0.2282 0.4244 0.0218 0.330 Uiso 0.405(10) 1 calc R U P A -2
H76D_1 H 0.1708 0.4789 -0.0007 0.330 Uiso 0.405(10) 1 calc R U P A -2
C77B_1 C 0.089(5) 0.385(4) 0.021(2) 0.304(17) Uani 0.405(10) 1 d D U P A -2
H77C_1 H 0.1013 0.3482 0.0416 0.364 Uiso 0.405(10) 1 calc R U P A -2
H77D_1 H 0.0455 0.4103 0.0320 0.364 Uiso 0.405(10) 1 calc R U P A -2
C78B_1 C 0.048(5) 0.341(5) -0.031(2) 0.34(3) Uani 0.405(10) 1 d D U P A -2
H78D_1 H -0.0080 0.3013 -0.0329 0.512 Uiso 0.405(10) 1 calc R U P A -2
H78E_1 H 0.0347 0.3771 -0.0510 0.512 Uiso 0.405(10) 1 calc R U P A -2
H78F_1 H 0.0903 0.3151 -0.0414 0.512 Uiso 0.405(10) 1 calc R U P A -2
C1_2 C 0.0407(8) 0.8594(8) 0.4665(6) 0.074(3) Uani 1 1 d . U . . .
S1_2 S 0.0095(3) 0.9224(3) 0.53910(17) 0.1082(16) Uani 1 1 d . U . . .
Si1_2 Si 0.2757(4) 0.2618(4) 0.8860(3) 0.158(3) Uani 1 1 d . U . . .
N1_2 N 0.0320(8) 0.8385(7) 0.5440(5) 0.095(3) Uani 1 1 d . U . . .
C2_2 C 0.0525(8) 0.8349(8) 0.4191(6) 0.076(3) Uani 1 1 d . U . . .
N2_2 N 0.0159(7) 0.9240(7) 0.4842(4) 0.084(3) Uani 1 1 d . U . . .
C3_2 C 0.0754(8) 0.7623(8) 0.4096(6) 0.085(4) Uani 1 1 d . U . . .
H3_2 H 0.0837 0.7451 0.3787 0.102 Uiso 1 1 calc R U . . .
C4_2 C 0.0862(9) 0.7148(9) 0.4445(6) 0.097(4) Uani 1 1 d . U . . .
H4_2 H 0.1038 0.6686 0.4369 0.116 Uiso 1 1 calc R U . . .
C5_2 C 0.0709(8) 0.7361(8) 0.4895(6) 0.084(3) Uani 1 1 d . U . . .
C6_2 C 0.0512(8) 0.8109(9) 0.5048(6) 0.080(3) Uani 1 1 d . U . . .
C7_2 C 0.0800(8) 0.6880(8) 0.5274(6) 0.101(5) Uani 1 1 d . U . . .
C8_2 C 0.0905(8) 0.6433(8) 0.5548(6) 0.105(5) Uani 1 1 d . U . . .
C9_2 C 0.0990(8) 0.5881(9) 0.5860(7) 0.097(4) Uani 1 1 d . U . . .
C10_2 C 0.1018(8) 0.5134(9) 0.5629(6) 0.102(4) Uani 1 1 d . U . . .
H10_2 H 0.0950 0.5015 0.5291 0.123 Uiso 1 1 calc R U . . .
C11_2 C 0.1151(9) 0.4560(9) 0.5909(7) 0.107(4) Uani 1 1 d . U . . .
H11_2 H 0.1182 0.4061 0.5766 0.128 Uiso 1 1 calc R U . . .
C12_2 C 0.1230(8) 0.4777(10) 0.6403(7) 0.099(4) Uani 1 1 d . U . . .
C13_2 C 0.1200(8) 0.5539(9) 0.6642(7) 0.104(4) Uani 1 1 d . U . . .
C14_2 C 0.1061(8) 0.6097(9) 0.6357(7) 0.099(4) Uani 1 1 d . U . . .
H14_2 H 0.1020 0.6594 0.6497 0.119 Uiso 1 1 calc R U . . .
C15_2 C 0.1422(9) 0.4357(10) 0.6817(8) 0.104(4) Uani 1 1 d . U . . .
C16_2 C 0.1545(9) 0.3572(9) 0.6765(7) 0.116(4) Uani 1 1 d . U . . .
H16_2 H 0.1493 0.3261 0.6460 0.139 Uiso 1 1 calc R U . . .
C17_2 C 0.1742(10) 0.3311(11) 0.7187(8) 0.122(5) Uani 1 1 d . U . . .
H17_2 H 0.1794 0.2794 0.7167 0.147 Uiso 1 1 calc R U . . .
C18_2 C 0.1865(10) 0.3772(12) 0.7638(8) 0.117(5) Uani 1 1 d . U . . .
C19_2 C 0.1704(8) 0.4539(9) 0.7675(7) 0.115(4) Uani 1 1 d . U . . .
H19_2 H 0.1743 0.4848 0.7979 0.138 Uiso 1 1 calc R U . . .
C20_2 C 0.1493(10) 0.4803(10) 0.7254(8) 0.111(4) Uani 1 1 d . U . . .
C21_2 C 0.2121(10) 0.3445(10) 0.8074(7) 0.122(5) Uani 1 1 d . U . . .
C22_2 C 0.2311(11) 0.3161(11) 0.8415(8) 0.144(6) Uani 1 1 d . U . . .
C23_2 C 0.4026(12) 0.2818(11) 0.8919(9) 0.186(8) Uani 1 1 d . U . . .
H23A_2 H 0.4287 0.2540 0.9152 0.279 Uiso 1 1 calc R U . . .
H23B_2 H 0.4120 0.2634 0.8604 0.279 Uiso 1 1 calc R U . . .
H23C_2 H 0.4319 0.3380 0.9032 0.279 Uiso 1 1 calc R U . . .
C24_2 C 0.2508(17) 0.2945(14) 0.9450(8) 0.218(8) Uani 1 1 d . U . . .
H24A_2 H 0.2743 0.2659 0.9684 0.326 Uiso 1 1 calc R U . . .
H24B_2 H 0.2796 0.3507 0.9573 0.326 Uiso 1 1 calc R U . . .
H24C_2 H 0.1855 0.2841 0.9399 0.326 Uiso 1 1 calc R U . . .
C25_2 C 0.2204(11) 0.1543(10) 0.8614(7) 0.156(6) Uani 1 1 d . U . . .
H25A_2 H 0.2434 0.1251 0.8846 0.233 Uiso 1 1 calc R U . . .
H25B_2 H 0.1551 0.1439 0.8561 0.233 Uiso 1 1 calc R U . . .
H25C_2 H 0.2339 0.1380 0.8307 0.233 Uiso 1 1 calc R U . . .
C26_2 C 0.0416(8) 0.8812(8) 0.3837(5) 0.081(4) Uani 1 1 d . U . . .
C27_2 C 0.0305(8) 0.9200(8) 0.3542(5) 0.088(4) Uani 1 1 d . U . . .
C28_2 C 0.0191(9) 0.9602(10) 0.3134(6) 0.096(4) Uani 1 1 d . U . . .
C29_2 C 0.0287(9) 0.9238(10) 0.2700(6) 0.107(4) Uani 1 1 d . U . . .
H29_2 H 0.0419 0.8748 0.2671 0.128 Uiso 1 1 calc R U . . .
C30_2 C 0.0186(9) 0.9605(10) 0.2296(6) 0.111(4) Uani 1 1 d . U . . .
H30_2 H 0.0275 0.9375 0.2000 0.134 Uiso 1 1 calc R U . . .
C31_2 C -0.0045(9) 1.0302(10) 0.2346(7) 0.102(4) Uani 1 1 d D U . . .
C32_2 C -0.0140(9) 1.0692(9) 0.2793(6) 0.097(4) Uani 1 1 d . U . . .
C33_2 C -0.0007(8) 1.0359(9) 0.3193(6) 0.092(4) Uani 1 1 d . U . . .
H33_2 H -0.0043 1.0616 0.3496 0.110 Uiso 1 1 calc R U . . .
C34A_2 C -0.028(7) 1.100(3) 0.2055(19) 0.116(5) Uani 0.288(10) 1 d D U P B 1
C35A_2 C -0.032(4) 1.096(3) 0.1534(17) 0.120(5) Uani 0.288(10) 1 d D U P B 1
H35A_2 H -0.0087 1.0595 0.1365 0.145 Uiso 0.288(10) 1 calc R U P B 1
C36A_2 C -0.071(4) 1.148(3) 0.1295(14) 0.122(6) Uani 0.288(10) 1 d D U P B 1
H36A_2 H -0.0983 1.1327 0.0957 0.147 Uiso 0.288(10) 1 calc R U P B 1
C37A_2 C -0.071(4) 1.223(3) 0.1548(15) 0.121(6) Uani 0.288(10) 1 d D U P B 1
C38A_2 C -0.060(4) 1.233(3) 0.2069(15) 0.116(6) Uani 0.288(10) 1 d D U P B 1
H38A_2 H -0.0679 1.2776 0.2253 0.139 Uiso 0.288(10) 1 calc R U P B 1
C39A_2 C -0.036(5) 1.173(3) 0.2290(14) 0.113(5) Uani 0.288(10) 1 d D U P B 1
C40A_2 C -0.090(6) 1.291(3) 0.131(3) 0.206(10) Uani 0.288(10) 1 d D U P B 1
C41A_2 C -0.078(5) 1.356(3) 0.122(2) 0.216(11) Uani 0.288(10) 1 d D U P B 1
Si2A_2 Si -0.092(3) 1.4374(19) 0.0910(12) 0.263(12) Uani 0.288(10) 1 d D U P B
1
C42A_2 C -0.034(6) 1.427(4) 0.038(2) 0.286(15) Uani 0.288(10) 1 d D U P B 1
H42A_2 H 0.0318 1.4418 0.0518 0.429 Uiso 0.288(10) 1 calc R U P B 1
H42B_2 H -0.0540 1.3721 0.0203 0.429 Uiso 0.288(10) 1 calc R U P B 1
H42C_2 H -0.0499 1.4603 0.0166 0.429 Uiso 0.288(10) 1 calc R U P B 1
C43A_2 C -0.049(5) 1.538(2) 0.1321(18) 0.26(2) Uani 0.288(10) 1 d D U P B 1
H43A_2 H 0.0171 1.5506 0.1447 0.395 Uiso 0.288(10) 1 calc R U P B 1
H43B_2 H -0.0638 1.5762 0.1139 0.395 Uiso 0.288(10) 1 calc R U P B 1
H43C_2 H -0.0763 1.5386 0.1591 0.395 Uiso 0.288(10) 1 calc R U P B 1
C44A_2 C -0.216(3) 1.408(4) 0.065(3) 0.296(17) Uani 0.288(10) 1 d D U P B 1
H44A_2 H -0.2333 1.4471 0.0480 0.444 Uiso 0.288(10) 1 calc R U P B 1
H44B_2 H -0.2354 1.3571 0.0432 0.444 Uiso 0.288(10) 1 calc R U P B 1
H44C_2 H -0.2455 1.4057 0.0918 0.444 Uiso 0.288(10) 1 calc R U P B 1
C34B_2 C -0.010(2) 1.0756(15) 0.1965(8) 0.116(4) Uani 0.712(10) 1 d D U P B 2
C35B_2 C -0.0038(17) 1.0621(13) 0.1480(8) 0.124(5) Uani 0.712(10) 1 d D U P B 2
H35B_2 H 0.0071 1.0155 0.1337 0.148 Uiso 0.712(10) 1 calc R U P B 2
C36B_2 C -0.0148(16) 1.1215(13) 0.1216(8) 0.128(5) Uani 0.712(10) 1 d D U P B 2
H36B_2 H -0.0098 1.1152 0.0894 0.154 Uiso 0.712(10) 1 calc R U P B 2
C37B_2 C -0.0327(16) 1.1880(13) 0.1433(8) 0.121(5) Uani 0.712(10) 1 d D U P B 2
C38B_2 C -0.0469(18) 1.1974(13) 0.1897(8) 0.120(5) Uani 0.712(10) 1 d D U P B 2
H38B_2 H -0.0644 1.2414 0.2024 0.144 Uiso 0.712(10) 1 calc R U P B 2
C39B_2 C -0.035(2) 1.1395(15) 0.2183(7) 0.110(4) Uani 0.712(10) 1 d D U P B 2
C40B_2 C -0.058(3) 1.241(2) 0.1105(11) 0.202(9) Uani 0.712(10) 1 d D U P B 2
C41B_2 C -0.081(2) 1.2795(18) 0.0826(10) 0.223(9) Uani 0.712(10) 1 d D U P B 2
Si2B_2 Si -0.1202(14) 1.3364(10) 0.0382(5) 0.296(8) Uani 0.712(10) 1 d D U P B
2
C42B_2 C -0.229(2) 1.262(2) -0.0089(12) 0.317(16) Uani 0.712(10) 1 d D U P B 2
H42D_2 H -0.2788 1.2527 0.0065 0.476 Uiso 0.712(10) 1 calc R U P B 2
H42E_2 H -0.2465 1.2845 -0.0370 0.476 Uiso 0.712(10) 1 calc R U P B 2
H42F_2 H -0.2162 1.2128 -0.0194 0.476 Uiso 0.712(10) 1 calc R U P B 2
C43B_2 C -0.133(3) 1.433(2) 0.0671(14) 0.315(14) Uani 0.712(10) 1 d D U P B 2
H43D_2 H -0.1793 1.4233 0.0846 0.473 Uiso 0.712(10) 1 calc R U P B 2
H43E_2 H -0.0755 1.4640 0.0897 0.473 Uiso 0.712(10) 1 calc R U P B 2
H43F_2 H -0.1507 1.4606 0.0420 0.473 Uiso 0.712(10) 1 calc R U P B 2
C44B_2 C -0.033(3) 1.348(3) 0.0041(14) 0.328(14) Uani 0.712(10) 1 d D U P B 2
H44D_2 H -0.0482 1.3780 -0.0204 0.492 Uiso 0.712(10) 1 calc R U P B 2
H44E_2 H 0.0258 1.3763 0.0264 0.492 Uiso 0.712(10) 1 calc R U P B 2
H44F_2 H -0.0315 1.2967 -0.0116 0.492 Uiso 0.712(10) 1 calc R U P B 2
C45_2 C 0.1260(9) 0.5622(9) 0.7195(6) 0.102(3) Uani 1 1 d . U . . .
C46_2 C 0.1965(8) 0.6366(9) 0.7520(6) 0.110(4) Uani 1 1 d D U . . .
H46A_2 H 0.2039 0.6329 0.7862 0.132 Uiso 1 1 calc R U . . .
H46B_2 H 0.1735 0.6822 0.7477 0.132 Uiso 1 1 calc R U . . .
C47_2 C 0.2896(8) 0.6506(8) 0.7414(6) 0.114(5) Uani 1 1 d D U . . .
H47A_2 H 0.2821 0.6519 0.7069 0.137 Uiso 1 1 calc R U . . .
H47B_2 H 0.3142 0.6062 0.7473 0.137 Uiso 1 1 calc R U . . .
C48_2 C 0.3579(9) 0.7274(9) 0.7728(6) 0.121(5) Uani 1 1 d D U . . .
H48A_2 H 0.3691 0.7250 0.8073 0.146 Uiso 1 1 calc R U . . .
H48B_2 H 0.3325 0.7718 0.7685 0.146 Uiso 1 1 calc R U . . .
C49_2 C 0.4497(9) 0.7411(9) 0.7582(6) 0.120(5) Uani 1 1 d D U . . .
H49A_2 H 0.4758 0.6976 0.7639 0.144 Uiso 1 1 calc R U . . .
H49B_2 H 0.4374 0.7403 0.7232 0.144 Uiso 1 1 calc R U . . .
C50_2 C 0.5196(9) 0.8195(9) 0.7868(6) 0.125(5) Uani 1 1 d D U . . .
H50A_2 H 0.5270 0.8226 0.8218 0.150 Uiso 1 1 calc R U . . .
H50B_2 H 0.4959 0.8632 0.7784 0.150 Uiso 1 1 calc R U . . .
C51_2 C 0.6149(9) 0.8301(9) 0.7763(6) 0.121(5) Uani 1 1 d D U . . .
H51A_2 H 0.6388 0.7868 0.7853 0.145 Uiso 1 1 calc R U . . .
H51B_2 H 0.6067 0.8251 0.7411 0.145 Uiso 1 1 calc R U . . .
C52_2 C 0.6855(11) 0.9075(10) 0.8027(6) 0.136(6) Uani 1 1 d D U . . .
H52A_2 H 0.6642 0.9513 0.7927 0.164 Uiso 1 1 calc R U . . .
H52B_2 H 0.6937 0.9139 0.8380 0.164 Uiso 1 1 calc R U . . .
C53_2 C 0.7738(11) 0.9096(10) 0.7915(6) 0.141(7) Uani 1 1 d D U . . .
H53A_2 H 0.8180 0.9595 0.8087 0.212 Uiso 1 1 calc R U . . .
H53B_2 H 0.7953 0.8666 0.8018 0.212 Uiso 1 1 calc R U . . .
H53C_2 H 0.7658 0.9040 0.7566 0.212 Uiso 1 1 calc R U . . .
C54A_2 C 0.017(4) 0.556(6) 0.725(3) 0.118(9) Uani 0.381(16) 1 d D U P C 1
H54A_2 H -0.0041 0.5980 0.7126 0.142 Uiso 0.381(16) 1 calc R U P C 1
H54B_2 H -0.0241 0.5052 0.7061 0.142 Uiso 0.381(16) 1 calc R U P C 1
C55A_2 C 0.015(2) 0.564(5) 0.778(2) 0.130(10) Uani 0.381(16) 1 d D U P C 1
H55A_2 H 0.0431 0.6188 0.7959 0.156 Uiso 0.381(16) 1 calc R U P C 1
H55B_2 H 0.0502 0.5313 0.7936 0.156 Uiso 0.381(16) 1 calc R U P C 1
C56A_2 C -0.083(2) 0.538(3) 0.783(2) 0.138(10) Uani 0.381(16) 1 d D U P C 1
H56A_2 H -0.0816 0.5457 0.8180 0.165 Uiso 0.381(16) 1 calc R U P C 1
H56B_2 H -0.1095 0.4812 0.7688 0.165 Uiso 0.381(16) 1 calc R U P C 1
C57A_2 C -0.146(3) 0.583(3) 0.7583(17) 0.152(11) Uani 0.381(16) 1 d D U P C 1
H57A_2 H -0.1591 0.5661 0.7228 0.182 Uiso 0.381(16) 1 calc R U P C 1
H57B_2 H -0.1136 0.6398 0.7672 0.182 Uiso 0.381(16) 1 calc R U P C 1
C58A_2 C -0.238(2) 0.572(3) 0.7724(14) 0.156(12) Uani 0.381(16) 1 d D U P C 1
H58A_2 H -0.2770 0.5953 0.7512 0.187 Uiso 0.381(16) 1 calc R U P C 1
H58B_2 H -0.2677 0.5154 0.7656 0.187 Uiso 0.381(16) 1 calc R U P C 1
C59A_2 C -0.232(3) 0.607(3) 0.8256(15) 0.156(12) Uani 0.381(16) 1 d D U P C 1
H59A_2 H -0.2946 0.5893 0.8273 0.187 Uiso 0.381(16) 1 calc R U P C 1
H59B_2 H -0.1991 0.5760 0.8438 0.187 Uiso 0.381(16) 1 calc R U P C 1
C60A_2 C -0.199(3) 0.685(3) 0.8587(16) 0.161(13) Uani 0.381(16) 1 d D U P C 1
H60A_2 H -0.2296 0.7212 0.8444 0.194 Uiso 0.381(16) 1 calc R U P C 1
H60B_2 H -0.1332 0.7063 0.8627 0.194 Uiso 0.381(16) 1 calc R U P C 1
C61A_2 C -0.215(4) 0.681(3) 0.9071(15) 0.182(17) Uani 0.381(16) 1 d D U P C 1
H61A_2 H -0.1926 0.7335 0.9282 0.273 Uiso 0.381(16) 1 calc R U P C 1
H61B_2 H -0.2799 0.6611 0.9032 0.273 Uiso 0.381(16) 1 calc R U P C 1
H61C_2 H -0.1837 0.6462 0.9215 0.273 Uiso 0.381(16) 1 calc R U P C 1
C54B_2 C 0.032(3) 0.557(4) 0.7239(18) 0.125(7) Uani 0.619(16) 1 d D U P C 2
H54C_2 H -0.0084 0.5110 0.6991 0.150 Uiso 0.619(16) 1 calc R U P C 2
H54D_2 H 0.0168 0.6034 0.7141 0.150 Uiso 0.619(16) 1 calc R U P C 2
C55B_2 C 0.0042(17) 0.551(3) 0.7706(15) 0.140(7) Uani 0.619(16) 1 d D U P C 2
H55C_2 H 0.0483 0.5920 0.7976 0.168 Uiso 0.619(16) 1 calc R U P C 2
H55D_2 H 0.0055 0.4997 0.7779 0.168 Uiso 0.619(16) 1 calc R U P C 2
C56B_2 C -0.0920(17) 0.562(2) 0.7670(12) 0.150(8) Uani 0.619(16) 1 d D U P C 2
H56C_2 H -0.1335 0.5291 0.7360 0.180 Uiso 0.619(16) 1 calc R U P C 2
H56D_2 H -0.0899 0.6168 0.7671 0.180 Uiso 0.619(16) 1 calc R U P C 2
C57B_2 C -0.1297(17) 0.5375(18) 0.8099(12) 0.173(8) Uani 0.619(16) 1 d D U P C
2
H57C_2 H -0.1233 0.4850 0.8128 0.208 Uiso 0.619(16) 1 calc R U P C 2
H57D_2 H -0.0933 0.5748 0.8404 0.208 Uiso 0.619(16) 1 calc R U P C 2
C58B_2 C -0.2311(18) 0.5360(18) 0.8026(15) 0.188(9) Uani 0.619(16) 1 d D U P C
2
H58C_2 H -0.2648 0.5016 0.7706 0.226 Uiso 0.619(16) 1 calc R U P C 2
H58D_2 H -0.2526 0.5100 0.8271 0.226 Uiso 0.619(16) 1 calc R U P C 2
C59B_2 C -0.260(2) 0.612(2) 0.8051(14) 0.205(11) Uani 0.619(16) 1 d D U P C 2
H59C_2 H -0.2894 0.6068 0.7706 0.246 Uiso 0.619(16) 1 calc R U P C 2
H59D_2 H -0.3107 0.5990 0.8199 0.246 Uiso 0.619(16) 1 calc R U P C 2
C60B_2 C -0.229(3) 0.6963(19) 0.8220(16) 0.225(12) Uani 0.619(16) 1 d D U P C 2
H60C_2 H -0.2544 0.7207 0.7961 0.270 Uiso 0.619(16) 1 calc R U P C 2
H60D_2 H -0.1621 0.7133 0.8283 0.270 Uiso 0.619(16) 1 calc R U P C 2
C61B_2 C -0.254(3) 0.725(2) 0.8671(15) 0.242(15) Uani 0.619(16) 1 d D U P C 2
H61D_2 H -0.2309 0.7818 0.8767 0.363 Uiso 0.619(16) 1 calc R U P C 2
H61E_2 H -0.3193 0.7092 0.8609 0.363 Uiso 0.619(16) 1 calc R U P C 2
H61F_2 H -0.2270 0.7018 0.8930 0.363 Uiso 0.619(16) 1 calc R U P C 2
C63_2 C 0.0357(9) 1.2174(8) 0.3118(6) 0.102(4) Uani 1 1 d . U . . .
H63A_2 H 0.0373 1.2093 0.3448 0.123 Uiso 1 1 calc R U . . .
H63B_2 H 0.0184 1.2661 0.3090 0.123 Uiso 1 1 calc R U . . .
C64_2 C 0.1329(10) 1.2260(9) 0.3032(6) 0.110(5) Uani 1 1 d . U . . .
H64A_2 H 0.1517 1.1787 0.3085 0.132 Uiso 1 1 calc R U . . .
H64B_2 H 0.1295 1.2291 0.2692 0.132 Uiso 1 1 calc R U . . .
C65_2 C 0.2062(10) 1.3000(9) 0.3375(6) 0.108(5) Uani 1 1 d . U . . .
H65A_2 H 0.1879 1.3476 0.3324 0.129 Uiso 1 1 calc R U . . .
H65B_2 H 0.2108 1.2969 0.3716 0.129 Uiso 1 1 calc R U . . .
C66_2 C 0.2988(10) 1.3054(9) 0.3271(7) 0.117(5) Uani 1 1 d . U . . .
H66A_2 H 0.3188 1.2599 0.3351 0.141 Uiso 1 1 calc R U . . .
H66B_2 H 0.2917 1.3024 0.2921 0.141 Uiso 1 1 calc R U . . .
C67_2 C 0.3723(10) 1.3803(8) 0.3555(7) 0.113(5) Uani 1 1 d . U . . .
H67A_2 H 0.3825 1.3820 0.3905 0.135 Uiso 1 1 calc R U . . .
H67B_2 H 0.3514 1.4262 0.3490 0.135 Uiso 1 1 calc R U . . .
C68_2 C 0.4643(10) 1.3858(9) 0.3416(7) 0.121(6) Uani 1 1 d . U . . .
H68A_2 H 0.4849 1.3400 0.3483 0.145 Uiso 1 1 calc R U . . .
H68B_2 H 0.4533 1.3831 0.3065 0.145 Uiso 1 1 calc R U . . .
C69_2 C 0.5394(12) 1.4598(10) 0.3685(8) 0.148(7) Uani 1 1 d . U . . .
H69A_2 H 0.5500 1.4632 0.4037 0.177 Uiso 1 1 calc R U . . .
H69B_2 H 0.5196 1.5058 0.3613 0.177 Uiso 1 1 calc R U . . .
C70_2 C 0.6300(11) 1.4625(10) 0.3545(8) 0.154(7) Uani 1 1 d . U . . .
H70A_2 H 0.6757 1.5110 0.3728 0.230 Uiso 1 1 calc R U . . .
H70B_2 H 0.6507 1.4177 0.3623 0.230 Uiso 1 1 calc R U . . .
H70C_2 H 0.6203 1.4604 0.3198 0.230 Uiso 1 1 calc R U . . .
C71_2 C -0.1361(10) 1.1416(9) 0.2758(6) 0.120(5) Uani 1 1 d . U . . .
H71A_2 H -0.1501 1.1891 0.2670 0.144 Uiso 1 1 calc R U . . .
H71B_2 H -0.1769 1.0964 0.2504 0.144 Uiso 1 1 calc R U . . .
C72_2 C -0.1602(10) 1.1342(9) 0.3240(7) 0.125(5) Uani 1 1 d . U . . .
H72A_2 H -0.1184 1.1772 0.3505 0.150 Uiso 1 1 calc R U . . .
H72B_2 H -0.1537 1.0840 0.3318 0.150 Uiso 1 1 calc R U . . .
C73_2 C -0.2637(11) 1.1378(11) 0.3191(7) 0.143(6) Uani 1 1 d . U . . .
H73A_2 H -0.2676 1.1917 0.3187 0.172 Uiso 1 1 calc R U . . .
H73B_2 H -0.3042 1.1026 0.2887 0.172 Uiso 1 1 calc R U . . .
C74_2 C -0.2916(12) 1.1116(12) 0.3637(8) 0.158(7) Uani 1 1 d . U . . .
H74A_2 H -0.2452 1.1414 0.3938 0.189 Uiso 1 1 calc R U . . .
H74B_2 H -0.2964 1.0554 0.3612 0.189 Uiso 1 1 calc R U . . .
C75_2 C -0.3867(14) 1.1269(14) 0.3653(9) 0.173(7) Uani 1 1 d . U . . .
H75A_2 H -0.4274 1.1106 0.3321 0.208 Uiso 1 1 calc R U . . .
H75B_2 H -0.4142 1.0939 0.3852 0.208 Uiso 1 1 calc R U . . .
C76_2 C -0.3804(16) 1.2069(16) 0.3846(11) 0.193(9) Uani 1 1 d . U . . .
H76A_2 H -0.4411 1.2149 0.3751 0.231 Uiso 1 1 calc R U . . .
H76B_2 H -0.3409 1.2408 0.3696 0.231 Uiso 1 1 calc R U . . .
C77_2 C -0.3447(15) 1.2327(15) 0.4385(10) 0.185(8) Uani 1 1 d . U . . .
H77A_2 H -0.2856 1.2219 0.4482 0.223 Uiso 1 1 calc R U . . .
H77B_2 H -0.3862 1.2008 0.4534 0.223 Uiso 1 1 calc R U . . .
C78_2 C -0.3327(15) 1.3213(14) 0.4594(10) 0.205(9) Uani 1 1 d . U . . .
H78A_2 H -0.3092 1.3331 0.4946 0.308 Uiso 1 1 calc R U . . .
H78B_2 H -0.2903 1.3536 0.4456 0.308 Uiso 1 1 calc R U . . .
H78C_2 H -0.3911 1.3325 0.4509 0.308 Uiso 1 1 calc R U . . .
C62_2 C -0.0372(9) 1.1462(9) 0.2735(6) 0.103(3) Uani 1 1 d D 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
C1_1 C2_1 1.445(14) . ?
C1_1 N2_1 1.309(13) . ?
C1_1 C6_1 1.463(14) . ?
S1_1 N1_1 1.638(10) . ?
S1_1 N2_1 1.621(8) . ?
Si1_1 C41_1 1.844(15) . ?
Si1_1 C42_1 1.951(18) . ?
Si1_1 C43_1 1.831(13) . ?
Si1_1 C44_1 1.817(17) . ?
N1_1 C6_1 1.328(14) . ?
C2_1 C3_1 1.380(16) . ?
C2_1 C7_1 1.411(15) . ?
C3_1 H3_1 0.9300 . ?
C3_1 C4_1 1.400(14) . ?
C4_1 H4_1 0.9300 . ?
C4_1 C5_1 1.397(15) . ?
C5_1 C6_1 1.377(16) . ?
C5_1 C26_1 1.445(15) . ?
C7_1 C8_1 1.174(14) . ?
C8_1 C9_1 1.467(15) . ?
C9_1 C10_1 1.363(16) . ?
C9_1 C14_1 1.365(16) . ?
C10_1 H10_1 0.9300 . ?
C10_1 C11_1 1.397(15) . ?
C11_1 H11_1 0.9300 . ?
C11_1 C12_1 1.362(17) . ?
C12_1 C13_1 1.387(16) . ?
C12_1 C15_1 1.452(16) . ?
C13_1 C14_1 1.410(14) . ?
C13_1 C45_1 1.538(17) . ?
C14_1 H14_1 0.9300 . ?
C15_1 C16_1 1.419(16) . ?
C15_1 C20_1 1.379(17) . ?
C16_1 H16_1 0.9300 . ?
C16_1 C17_1 1.373(17) . ?
C17_1 H17_1 0.9300 . ?
C17_1 C18_1 1.367(19) . ?
C18_1 C19_1 1.439(17) . ?
C18_1 C21_1 1.466(18) . ?
C19_1 H19_1 0.9300 . ?
C19_1 C20_1 1.340(16) . ?
C20_1 C45_1 1.536(15) . ?
C21_1 C22_1 1.192(16) . ?
C22_1 Si2_1 1.817(15) . ?
Si2_1 C23_1 1.90(2) . ?
Si2_1 C24_1 1.86(2) . ?
Si2_1 C25_1 1.82(2) . ?
C23_1 H23A_1 0.9600 . ?
C23_1 H23B_1 0.9600 . ?
C23_1 H23C_1 0.9600 . ?
C24_1 H24A_1 0.9600 . ?
C24_1 H24B_1 0.9600 . ?
C24_1 H24C_1 0.9600 . ?
C25_1 H25A_1 0.9600 . ?
C25_1 H25B_1 0.9600 . ?
C25_1 H25C_1 0.9600 . ?
C26_1 C27_1 1.182(14) . ?
C27_1 C28_1 1.464(16) . ?
C28_1 C29_1 1.367(16) . ?
C28_1 C33_1 1.374(16) . ?
C29_1 H29_1 0.9300 . ?
C29_1 C30_1 1.458(15) . ?
C30_1 H30_1 0.9300 . ?
C30_1 C31_1 1.362(16) . ?
C31_1 C32_1 1.388(17) . ?
C31_1 C34_1 1.511(16) . ?
C32_1 C33_1 1.363(15) . ?
C32_1 C62_1 1.520(16) . ?
C33_1 H33_1 0.9300 . ?
C34_1 C35_1 1.421(17) . ?
C34_1 C39_1 1.374(17) . ?
C35_1 C36_1 1.346(16) . ?
C35_1 C62_1 1.523(18) . ?
C36_1 H36_1 0.9300 . ?
C36_1 C37_1 1.380(18) . ?
C37_1 C38_1 1.393(18) . ?
C37_1 C40_1 1.422(17) . ?
C38_1 H38_1 0.9300 . ?
C38_1 C39_1 1.411(16) . ?
C39_1 H39_1 0.9300 . ?
C40_1 C41_1 1.198(17) . ?
C42_1 H42A_1 0.9600 . ?
C42_1 H42B_1 0.9600 . ?
C42_1 H42C_1 0.9600 . ?
C43_1 H43A_1 0.9600 . ?
C43_1 H43B_1 0.9600 . ?
C43_1 H43C_1 0.9600 . ?
C44_1 H44A_1 0.9600 . ?
C44_1 H44B_1 0.9600 . ?
C44_1 H44C_1 0.9600 . ?
C45_1 C46_1 1.51(2) . ?
C45_1 C54_1 1.50(2) . ?
C46_1 H46A_1 0.9700 . ?
C46_1 H46B_1 0.9700 . ?
C46_1 C47_1 1.438(18) . ?
C47_1 H47A_1 0.9700 . ?
C47_1 H47B_1 0.9700 . ?
C47_1 C48_1 1.585(18) . ?
C48_1 H48A_1 0.9700 . ?
C48_1 H48B_1 0.9700 . ?
C48_1 C49_1 1.42(2) . ?
C49_1 H49A_1 0.9700 . ?
C49_1 H49B_1 0.9700 . ?
C49_1 C50_1 1.63(2) . ?
C50_1 H50A_1 0.9700 . ?
C50_1 H50B_1 0.9700 . ?
C50_1 C51_1 1.44(2) . ?
C51_1 H51A_1 0.9700 . ?
C51_1 H51B_1 0.9700 . ?
C51_1 C52_1 1.56(2) . ?
C52_1 H52A_1 0.9700 . ?
C52_1 H52B_1 0.9700 . ?
C52_1 C53_1 1.46(2) . ?
C53_1 H53A_1 0.9600 . ?
C53_1 H53B_1 0.9600 . ?
C53_1 H53C_1 0.9600 . ?
C54_1 H54A_1 0.9700 . ?
C54_1 H54B_1 0.9700 . ?
C54_1 C55_1 1.34(2) . ?
C55_1 H55A_1 0.9700 . ?
C55_1 H55B_1 0.9700 . ?
C55_1 C56_1 1.60(3) . ?
C56_1 H56A_1 0.9700 . ?
C56_1 H56B_1 0.9700 . ?
C56_1 C57_1 1.40(3) . ?
C57_1 H57A_1 0.9700 . ?
C57_1 H57B_1 0.9700 . ?
C57_1 C58_1 1.51(3) . ?
C58_1 H58A_1 0.9700 . ?
C58_1 H58B_1 0.9700 . ?
C58_1 C59_1 1.54(3) . ?
C59_1 H59A_1 0.9700 . ?
C59_1 H59B_1 0.9700 . ?
C59_1 C60_1 1.59(3) . ?
C60_1 H60A_1 0.9700 . ?
C60_1 H60B_1 0.9700 . ?
C60_1 C61_1 1.55(4) . ?
C61_1 H61A_1 0.9600 . ?
C61_1 H61B_1 0.9600 . ?
C61_1 H61C_1 0.9600 . ?
C62_1 C63_1 1.56(2) . ?
C62_1 C71_1 1.55(2) . ?
C63_1 H63A_1 0.9700 . ?
C63_1 H63B_1 0.9700 . ?
C63_1 C64_1 1.49(2) . ?
C64_1 H64A_1 0.9700 . ?
C64_1 H64B_1 0.9700 . ?
C64_1 C65_1 1.50(2) . ?
C65_1 H65A_1 0.9700 . ?
C65_1 H65B_1 0.9700 . ?
C65_1 C66_1 1.55(2) . ?
C66_1 H66A_1 0.9700 . ?
C66_1 H66B_1 0.9700 . ?
C66_1 C67_1 1.46(3) . ?
C67_1 H67A_1 0.9700 . ?
C67_1 H67B_1 0.9700 . ?
C67_1 C68_1 1.58(3) . ?
C68_1 H68A_1 0.9700 . ?
C68_1 H68B_1 0.9700 . ?
C68_1 C69_1 1.66(3) . ?
C69_1 H69A_1 0.9700 . ?
C69_1 H69B_1 0.9700 . ?
C69_1 C70_1 1.41(3) . ?
C70_1 H70A_1 0.9600 . ?
C70_1 H70B_1 0.9600 . ?
C70_1 H70C_1 0.9600 . ?
C71_1 H71A_1 0.9700 . ?
C71_1 H71B_1 0.9700 . ?
C71_1 C72_1 1.459(17) . ?
C72_1 H72C_1 0.9700 . ?
C72_1 H72D_1 0.9700 . ?
C72_1 H72A_1 0.9700 . ?
C72_1 H72B_1 0.9700 . ?
C72_1 C73A_1 1.58(2) . ?
C72_1 C73B_1 1.58(2) . ?
C73A_1 H73A_1 0.9700 . ?
C73A_1 H73B_1 0.9700 . ?
C73A_1 C74A_1 1.43(2) . ?
C74A_1 H74A_1 0.9700 . ?
C74A_1 H74B_1 0.9700 . ?
C74A_1 C75A_1 1.62(3) . ?
C75A_1 H75A_1 0.9700 . ?
C75A_1 H75B_1 0.9700 . ?
C75A_1 C76A_1 1.44(3) . ?
C76A_1 H76A_1 0.9700 . ?
C76A_1 H76B_1 0.9700 . ?
C76A_1 C77A_1 1.56(3) . ?
C77A_1 H77A_1 0.9700 . ?
C77A_1 H77B_1 0.9700 . ?
C77A_1 C78A_1 1.45(3) . ?
C78A_1 H78A_1 0.9600 . ?
C78A_1 H78B_1 0.9600 . ?
C78A_1 H78C_1 0.9600 . ?
C73B_1 H73C_1 0.9700 . ?
C73B_1 H73D_1 0.9700 . ?
C73B_1 C74B_1 1.42(3) . ?
C74B_1 H74C_1 0.9700 . ?
C74B_1 H74D_1 0.9700 . ?
C74B_1 C75B_1 1.62(3) . ?
C75B_1 H75C_1 0.9700 . ?
C75B_1 H75D_1 0.9700 . ?
C75B_1 C76B_1 1.45(3) . ?
C76B_1 H76C_1 0.9700 . ?
C76B_1 H76D_1 0.9700 . ?
C76B_1 C77B_1 1.57(3) . ?
C77B_1 H77C_1 0.9700 . ?
C77B_1 H77D_1 0.9700 . ?
C77B_1 C78B_1 1.47(3) . ?
C78B_1 H78D_1 0.9600 . ?
C78B_1 H78E_1 0.9600 . ?
C78B_1 H78F_1 0.9600 . ?
C1_2 C2_2 1.415(18) . ?
C1_2 N2_2 1.348(16) . ?
C1_2 C6_2 1.496(16) . ?
S1_2 N1_2 1.622(12) . ?
S1_2 N2_2 1.592(11) . ?
Si1_2 C22_2 1.822(16) . ?
Si1_2 C23_2 1.883(19) . ?
Si1_2 C24_2 1.84(2) . ?
Si1_2 C25_2 1.843(18) . ?
N1_2 C6_2 1.273(17) . ?
C2_2 C3_2 1.412(17) . ?
C2_2 C26_2 1.403(16) . ?
C3_2 H3_2 0.9300 . ?
C3_2 C4_2 1.408(16) . ?
C4_2 H4_2 0.9300 . ?
C4_2 C5_2 1.363(19) . ?
C5_2 C6_2 1.449(19) . ?
C5_2 C7_2 1.479(17) . ?
C7_2 C8_2 1.210(15) . ?
C8_2 C9_2 1.430(17) . ?
C9_2 C10_2 1.39(2) . ?
C9_2 C14_2 1.38(2) . ?
C10_2 H10_2 0.9300 . ?
C10_2 C11_2 1.412(16) . ?
C11_2 H11_2 0.9300 . ?
C11_2 C12_2 1.37(2) . ?
C12_2 C13_2 1.43(2) . ?
C12_2 C15_2 1.503(19) . ?
C13_2 C14_2 1.398(16) . ?
C13_2 C45_2 1.54(2) . ?
C14_2 H14_2 0.9300 . ?
C15_2 C16_2 1.43(2) . ?
C15_2 C20_2 1.33(2) . ?
C16_2 H16_2 0.9300 . ?
C16_2 C17_2 1.353(19) . ?
C17_2 H17_2 0.9300 . ?
C17_2 C18_2 1.36(2) . ?
C18_2 C19_2 1.43(2) . ?
C18_2 C21_2 1.46(2) . ?
C19_2 H19_2 0.9300 . ?
C19_2 C20_2 1.356(19) . ?
C20_2 C45_2 1.598(19) . ?
C21_2 C22_2 1.176(18) . ?
C23_2 H23A_2 0.9600 . ?
C23_2 H23B_2 0.9600 . ?
C23_2 H23C_2 0.9600 . ?
C24_2 H24A_2 0.9600 . ?
C24_2 H24B_2 0.9600 . ?
C24_2 H24C_2 0.9600 . ?
C25_2 H25A_2 0.9600 . ?
C25_2 H25B_2 0.9600 . ?
C25_2 H25C_2 0.9600 . ?
C26_2 C27_2 1.175(14) . ?
C27_2 C28_2 1.454(17) . ?
C28_2 C29_2 1.36(2) . ?
C28_2 C33_2 1.435(19) . ?
C29_2 H29_2 0.9300 . ?
C29_2 C30_2 1.408(18) . ?
C30_2 H30_2 0.9300 . ?
C30_2 C31_2 1.36(2) . ?
C31_2 C32_2 1.40(2) . ?
C31_2 C34A_2 1.66(3) . ?
C31_2 C34B_2 1.448(19) . ?
C32_2 C33_2 1.362(16) . ?
C32_2 C62_2 1.512(19) . ?
C33_2 H33_2 0.9300 . ?
C34A_2 C35A_2 1.46(3) . ?
C34A_2 C39A_2 1.39(3) . ?
C34A_2 C62_2 2.03(5) . ?
C35A_2 H35A_2 0.9300 . ?
C35A_2 C36A_2 1.40(3) . ?
C36A_2 H36A_2 0.9300 . ?
C36A_2 C37A_2 1.40(3) . ?
C37A_2 C38A_2 1.44(3) . ?
C37A_2 C40A_2 1.53(4) . ?
C38A_2 H38A_2 0.9300 . ?
C38A_2 C39A_2 1.40(3) . ?
C39A_2 C62_2 1.42(3) . ?
C40A_2 C41A_2 1.20(2) . ?
C41A_2 Si2A_2 1.83(2) . ?
Si2A_2 C42A_2 1.92(3) . ?
Si2A_2 C43A_2 1.85(3) . ?
Si2A_2 C44A_2 1.82(3) . ?
C42A_2 H42A_2 0.9600 . ?
C42A_2 H42B_2 0.9600 . ?
C42A_2 H42C_2 0.9600 . ?
C43A_2 H43A_2 0.9600 . ?
C43A_2 H43B_2 0.9600 . ?
C43A_2 H43C_2 0.9600 . ?
C44A_2 H44A_2 0.9600 . ?
C44A_2 H44B_2 0.9600 . ?
C44A_2 H44C_2 0.9600 . ?
C34B_2 C35B_2 1.392(19) . ?
C34B_2 C39B_2 1.38(2) . ?
C35B_2 H35B_2 0.9300 . ?
C35B_2 C36B_2 1.41(2) . ?
C36B_2 H36B_2 0.9300 . ?
C36B_2 C37B_2 1.36(2) . ?
C37B_2 C38B_2 1.38(2) . ?
C37B_2 C40B_2 1.49(2) . ?
C38B_2 H38B_2 0.9300 . ?
C38B_2 C39B_2 1.426(18) . ?
C39B_2 C62_2 1.57(2) . ?
C40B_2 C41B_2 1.17(2) . ?
C41B_2 Si2B_2 1.824(18) . ?
Si2B_2 C42B_2 1.95(3) . ?
Si2B_2 C43B_2 1.84(3) . ?
Si2B_2 C44B_2 1.82(2) . ?
C42B_2 H42D_2 0.9600 . ?
C42B_2 H42E_2 0.9600 . ?
C42B_2 H42F_2 0.9600 . ?
C43B_2 H43D_2 0.9600 . ?
C43B_2 H43E_2 0.9600 . ?
C43B_2 H43F_2 0.9600 . ?
C44B_2 H44D_2 0.9600 . ?
C44B_2 H44E_2 0.9600 . ?
C44B_2 H44F_2 0.9600 . ?
C45_2 C46_2 1.51(2) . ?
C45_2 C54A_2 1.71(5) . ?
C45_2 C54B_2 1.48(3) . ?
C46_2 H46A_2 0.9700 . ?
C46_2 H46B_2 0.9700 . ?
C46_2 C47_2 1.514(15) . ?
C47_2 H47A_2 0.9700 . ?
C47_2 H47B_2 0.9700 . ?
C47_2 C48_2 1.516(17) . ?
C48_2 H48A_2 0.9700 . ?
C48_2 H48B_2 0.9700 . ?
C48_2 C49_2 1.547(16) . ?
C49_2 H49A_2 0.9700 . ?
C49_2 H49B_2 0.9700 . ?
C49_2 C50_2 1.521(17) . ?
C50_2 H50A_2 0.9700 . ?
C50_2 H50B_2 0.9700 . ?
C50_2 C51_2 1.548(17) . ?
C51_2 H51A_2 0.9700 . ?
C51_2 H51B_2 0.9700 . ?
C51_2 C52_2 1.500(18) . ?
C52_2 H52A_2 0.9700 . ?
C52_2 H52B_2 0.9700 . ?
C52_2 C53_2 1.468(19) . ?
C53_2 H53A_2 0.9600 . ?
C53_2 H53B_2 0.9600 . ?
C53_2 H53C_2 0.9600 . ?
C54A_2 H54A_2 0.9700 . ?
C54A_2 H54B_2 0.9700 . ?
C54A_2 C55A_2 1.50(2) . ?
C55A_2 H55A_2 0.9700 . ?
C55A_2 H55B_2 0.9700 . ?
C55A_2 C56A_2 1.53(2) . ?
C56A_2 H56A_2 0.9700 . ?
C56A_2 H56B_2 0.9700 . ?
C56A_2 C57A_2 1.53(2) . ?
C57A_2 H57A_2 0.9700 . ?
C57A_2 H57B_2 0.9700 . ?
C57A_2 C58A_2 1.54(2) . ?
C58A_2 H58A_2 0.9700 . ?
C58A_2 H58B_2 0.9700 . ?
C58A_2 C59A_2 1.52(2) . ?
C59A_2 H59A_2 0.9700 . ?
C59A_2 H59B_2 0.9700 . ?
C59A_2 C60A_2 1.45(2) . ?
C60A_2 H60A_2 0.9700 . ?
C60A_2 H60B_2 0.9700 . ?
C60A_2 C61A_2 1.47(2) . ?
C61A_2 H61A_2 0.9600 . ?
C61A_2 H61B_2 0.9600 . ?
C61A_2 H61C_2 0.9600 . ?
C54B_2 H54C_2 0.9700 . ?
C54B_2 H54D_2 0.9700 . ?
C54B_2 C55B_2 1.496(19) . ?
C55B_2 H55C_2 0.9700 . ?
C55B_2 H55D_2 0.9700 . ?
C55B_2 C56B_2 1.53(2) . ?
C56B_2 H56C_2 0.9700 . ?
C56B_2 H56D_2 0.9700 . ?
C56B_2 C57B_2 1.54(2) . ?
C57B_2 H57C_2 0.9700 . ?
C57B_2 H57D_2 0.9700 . ?
C57B_2 C58B_2 1.54(2) . ?
C58B_2 H58C_2 0.9700 . ?
C58B_2 H58D_2 0.9700 . ?
C58B_2 C59B_2 1.50(2) . ?
C59B_2 H59C_2 0.9700 . ?
C59B_2 H59D_2 0.9700 . ?
C59B_2 C60B_2 1.43(2) . ?
C60B_2 H60C_2 0.9700 . ?
C60B_2 H60D_2 0.9700 . ?
C60B_2 C61B_2 1.47(2) . ?
C61B_2 H61D_2 0.9600 . ?
C61B_2 H61E_2 0.9600 . ?
C61B_2 H61F_2 0.9600 . ?
C63_2 H63A_2 0.9700 . ?
C63_2 H63B_2 0.9700 . ?
C63_2 C64_2 1.557(18) . ?
C63_2 C62_2 1.552(19) . ?
C64_2 H64A_2 0.9700 . ?
C64_2 H64B_2 0.9700 . ?
C64_2 C65_2 1.540(19) . ?
C65_2 H65A_2 0.9700 . ?
C65_2 H65B_2 0.9700 . ?
C65_2 C66_2 1.516(19) . ?
C66_2 H66A_2 0.9700 . ?
C66_2 H66B_2 0.9700 . ?
C66_2 C67_2 1.503(19) . ?
C67_2 H67A_2 0.9700 . ?
C67_2 H67B_2 0.9700 . ?
C67_2 C68_2 1.549(19) . ?
C68_2 H68A_2 0.9700 . ?
C68_2 H68B_2 0.9700 . ?
C68_2 C69_2 1.49(2) . ?
C69_2 H69A_2 0.9700 . ?
C69_2 H69B_2 0.9700 . ?
C69_2 C70_2 1.54(2) . ?
C70_2 H70A_2 0.9600 . ?
C70_2 H70B_2 0.9600 . ?
C70_2 H70C_2 0.9600 . ?
C71_2 H71A_2 0.9700 . ?
C71_2 H71B_2 0.9700 . ?
C71_2 C72_2 1.52(2) . ?
C71_2 C62_2 1.535(19) . ?
C72_2 H72A_2 0.9700 . ?
C72_2 H72B_2 0.9700 . ?
C72_2 C73_2 1.60(2) . ?
C73_2 H73A_2 0.9700 . ?
C73_2 H73B_2 0.9700 . ?
C73_2 C74_2 1.53(2) . ?
C74_2 H74A_2 0.9700 . ?
C74_2 H74B_2 0.9700 . ?
C74_2 C75_2 1.57(2) . ?
C75_2 H75A_2 0.9700 . ?
C75_2 H75B_2 0.9700 . ?
C75_2 C76_2 1.41(3) . ?
C76_2 H76A_2 0.9700 . ?
C76_2 H76B_2 0.9700 . ?
C76_2 C77_2 1.47(3) . ?
C77_2 H77A_2 0.9700 . ?
C77_2 H77B_2 0.9700 . ?
C77_2 C78_2 1.54(3) . ?
C78_2 H78A_2 0.9600 . ?
C78_2 H78B_2 0.9600 . ?
C78_2 H78C_2 0.9600 . ?

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
C2_1 C1_1 C6_1 119.6(11) . . ?
N2_1 C1_1 C2_1 125.8(10) . . ?
N2_1 C1_1 C6_1 114.5(9) . . ?
N2_1 S1_1 N1_1 100.5(5) . . ?
C41_1 Si1_1 C42_1 104.3(11) . . ?
C43_1 Si1_1 C41_1 112.5(8) . . ?
C43_1 Si1_1 C42_1 104.2(12) . . ?
C44_1 Si1_1 C41_1 111.0(10) . . ?
C44_1 Si1_1 C42_1 111.9(12) . . ?
C44_1 Si1_1 C43_1 112.4(11) . . ?
C6_1 N1_1 S1_1 106.5(8) . . ?
C3_1 C2_1 C1_1 117.4(10) . . ?
C3_1 C2_1 C7_1 122.3(10) . . ?
C7_1 C2_1 C1_1 120.2(11) . . ?
C1_1 N2_1 S1_1 106.4(7) . . ?
C2_1 C3_1 H3_1 119.5 . . ?
C2_1 C3_1 C4_1 121.0(11) . . ?
C4_1 C3_1 H3_1 119.5 . . ?
C3_1 C4_1 H4_1 118.2 . . ?
C5_1 C4_1 C3_1 123.6(12) . . ?
C5_1 C4_1 H4_1 118.2 . . ?
C4_1 C5_1 C26_1 120.4(11) . . ?
C6_1 C5_1 C4_1 117.1(11) . . ?
C6_1 C5_1 C26_1 122.3(10) . . ?
N1_1 C6_1 C1_1 112.1(10) . . ?
N1_1 C6_1 C5_1 126.8(10) . . ?
C5_1 C6_1 C1_1 120.9(10) . . ?
C8_1 C7_1 C2_1 178.3(17) . . ?
C7_1 C8_1 C9_1 176.8(13) . . ?
C10_1 C9_1 C8_1 118.6(12) . . ?
C10_1 C9_1 C14_1 120.1(11) . . ?
C14_1 C9_1 C8_1 121.1(11) . . ?
C9_1 C10_1 H10_1 119.0 . . ?
C9_1 C10_1 C11_1 122.1(12) . . ?
C11_1 C10_1 H10_1 119.0 . . ?
C10_1 C11_1 H11_1 121.2 . . ?
C12_1 C11_1 C10_1 117.5(12) . . ?
C12_1 C11_1 H11_1 121.2 . . ?
C11_1 C12_1 C13_1 121.6(11) . . ?
C11_1 C12_1 C15_1 130.6(11) . . ?
C13_1 C12_1 C15_1 107.6(12) . . ?
C12_1 C13_1 C14_1 119.2(12) . . ?
C12_1 C13_1 C45_1 111.1(10) . . ?
C14_1 C13_1 C45_1 129.7(11) . . ?
C9_1 C14_1 C13_1 119.3(11) . . ?
C9_1 C14_1 H14_1 120.4 . . ?
C13_1 C14_1 H14_1 120.4 . . ?
C16_1 C15_1 C12_1 129.2(13) . . ?
C20_1 C15_1 C12_1 111.0(11) . . ?
C20_1 C15_1 C16_1 119.5(12) . . ?
C15_1 C16_1 H16_1 120.7 . . ?
C17_1 C16_1 C15_1 118.6(13) . . ?
C17_1 C16_1 H16_1 120.7 . . ?
C16_1 C17_1 H17_1 119.5 . . ?
C18_1 C17_1 C16_1 121.1(12) . . ?
C18_1 C17_1 H17_1 119.5 . . ?
C17_1 C18_1 C19_1 120.2(13) . . ?
C17_1 C18_1 C21_1 121.3(12) . . ?
C19_1 C18_1 C21_1 118.5(14) . . ?
C18_1 C19_1 H19_1 121.0 . . ?
C20_1 C19_1 C18_1 118.0(14) . . ?
C20_1 C19_1 H19_1 121.0 . . ?
C15_1 C20_1 C45_1 109.5(11) . . ?
C19_1 C20_1 C15_1 122.5(12) . . ?
C19_1 C20_1 C45_1 128.0(13) . . ?
C22_1 C21_1 C18_1 177.6(17) . . ?
C21_1 C22_1 Si2_1 176.1(16) . . ?
C22_1 Si2_1 C23_1 106.5(10) . . ?
C22_1 Si2_1 C24_1 111.0(9) . . ?
C22_1 Si2_1 C25_1 105.6(8) . . ?
C24_1 Si2_1 C23_1 112.5(10) . . ?
C25_1 Si2_1 C23_1 109.6(11) . . ?
C25_1 Si2_1 C24_1 111.3(11) . . ?
Si2_1 C23_1 H23A_1 109.5 . . ?
Si2_1 C23_1 H23B_1 109.5 . . ?
Si2_1 C23_1 H23C_1 109.5 . . ?
H23A_1 C23_1 H23B_1 109.5 . . ?
H23A_1 C23_1 H23C_1 109.5 . . ?
H23B_1 C23_1 H23C_1 109.5 . . ?
Si2_1 C24_1 H24A_1 109.5 . . ?
Si2_1 C24_1 H24B_1 109.5 . . ?
Si2_1 C24_1 H24C_1 109.5 . . ?
H24A_1 C24_1 H24B_1 109.5 . . ?
H24A_1 C24_1 H24C_1 109.5 . . ?
H24B_1 C24_1 H24C_1 109.5 . . ?
Si2_1 C25_1 H25A_1 109.5 . . ?
Si2_1 C25_1 H25B_1 109.5 . . ?
Si2_1 C25_1 H25C_1 109.5 . . ?
H25A_1 C25_1 H25B_1 109.5 . . ?
H25A_1 C25_1 H25C_1 109.5 . . ?
H25B_1 C25_1 H25C_1 109.5 . . ?
C27_1 C26_1 C5_1 175.2(16) . . ?
C26_1 C27_1 C28_1 178.1(17) . . ?
C29_1 C28_1 C27_1 117.0(10) . . ?
C29_1 C28_1 C33_1 121.3(12) . . ?
C33_1 C28_1 C27_1 121.7(12) . . ?
C28_1 C29_1 H29_1 119.7 . . ?
C28_1 C29_1 C30_1 120.6(11) . . ?
C30_1 C29_1 H29_1 119.7 . . ?
C29_1 C30_1 H30_1 123.1 . . ?
C31_1 C30_1 C29_1 113.8(12) . . ?
C31_1 C30_1 H30_1 123.1 . . ?
C30_1 C31_1 C32_1 126.0(12) . . ?
C30_1 C31_1 C34_1 127.4(12) . . ?
C32_1 C31_1 C34_1 106.6(10) . . ?
C31_1 C32_1 C62_1 112.6(11) . . ?
C33_1 C32_1 C31_1 117.7(11) . . ?
C33_1 C32_1 C62_1 129.6(12) . . ?
C28_1 C33_1 H33_1 119.8 . . ?
C32_1 C33_1 C28_1 120.4(12) . . ?
C32_1 C33_1 H33_1 119.8 . . ?
C35_1 C34_1 C31_1 108.9(11) . . ?
C39_1 C34_1 C31_1 130.9(12) . . ?
C39_1 C34_1 C35_1 120.1(12) . . ?
C34_1 C35_1 C62_1 109.5(10) . . ?
C36_1 C35_1 C34_1 119.8(13) . . ?
C36_1 C35_1 C62_1 130.8(13) . . ?
C35_1 C36_1 H36_1 119.7 . . ?
C35_1 C36_1 C37_1 120.6(13) . . ?
C37_1 C36_1 H36_1 119.7 . . ?
C36_1 C37_1 C38_1 121.3(12) . . ?
C36_1 C37_1 C40_1 118.6(13) . . ?
C38_1 C37_1 C40_1 119.9(13) . . ?
C37_1 C38_1 H38_1 120.8 . . ?
C37_1 C38_1 C39_1 118.3(12) . . ?
C39_1 C38_1 H38_1 120.8 . . ?
C34_1 C39_1 C38_1 119.7(13) . . ?
C34_1 C39_1 H39_1 120.1 . . ?
C38_1 C39_1 H39_1 120.1 . . ?
C41_1 C40_1 C37_1 177.1(19) . . ?
C40_1 C41_1 Si1_1 175(2) . . ?
Si1_1 C42_1 H42A_1 109.5 . . ?
Si1_1 C42_1 H42B_1 109.5 . . ?
Si1_1 C42_1 H42C_1 109.5 . . ?
H42A_1 C42_1 H42B_1 109.5 . . ?
H42A_1 C42_1 H42C_1 109.5 . . ?
H42B_1 C42_1 H42C_1 109.5 . . ?
Si1_1 C43_1 H43A_1 109.5 . . ?
Si1_1 C43_1 H43B_1 109.5 . . ?
Si1_1 C43_1 H43C_1 109.5 . . ?
H43A_1 C43_1 H43B_1 109.5 . . ?
H43A_1 C43_1 H43C_1 109.5 . . ?
H43B_1 C43_1 H43C_1 109.5 . . ?
Si1_1 C44_1 H44A_1 109.5 . . ?
Si1_1 C44_1 H44B_1 109.5 . . ?
Si1_1 C44_1 H44C_1 109.5 . . ?
H44A_1 C44_1 H44B_1 109.5 . . ?
H44A_1 C44_1 H44C_1 109.5 . . ?
H44B_1 C44_1 H44C_1 109.5 . . ?
C20_1 C45_1 C13_1 100.6(10) . . ?
C46_1 C45_1 C13_1 112.1(13) . . ?
C46_1 C45_1 C20_1 114.5(13) . . ?
C54_1 C45_1 C13_1 114.1(13) . . ?
C54_1 C45_1 C20_1 113.5(13) . . ?
C54_1 C45_1 C46_1 102.6(13) . . ?
C45_1 C46_1 H46A_1 107.7 . . ?
C45_1 C46_1 H46B_1 107.7 . . ?
H46A_1 C46_1 H46B_1 107.1 . . ?
C47_1 C46_1 C45_1 118.4(16) . . ?
C47_1 C46_1 H46A_1 107.7 . . ?
C47_1 C46_1 H46B_1 107.7 . . ?
C46_1 C47_1 H47A_1 110.0 . . ?
C46_1 C47_1 H47B_1 110.0 . . ?
C46_1 C47_1 C48_1 108.3(15) . . ?
H47A_1 C47_1 H47B_1 108.4 . . ?
C48_1 C47_1 H47A_1 110.0 . . ?
C48_1 C47_1 H47B_1 110.0 . . ?
C47_1 C48_1 H48A_1 109.3 . . ?
C47_1 C48_1 H48B_1 109.3 . . ?
H48A_1 C48_1 H48B_1 107.9 . . ?
C49_1 C48_1 C47_1 111.7(16) . . ?
C49_1 C48_1 H48A_1 109.3 . . ?
C49_1 C48_1 H48B_1 109.3 . . ?
C48_1 C49_1 H49A_1 109.1 . . ?
C48_1 C49_1 H49B_1 109.1 . . ?
C48_1 C49_1 C50_1 112.3(15) . . ?
H49A_1 C49_1 H49B_1 107.9 . . ?
C50_1 C49_1 H49A_1 109.1 . . ?
C50_1 C49_1 H49B_1 109.1 . . ?
C49_1 C50_1 H50A_1 109.6 . . ?
C49_1 C50_1 H50B_1 109.6 . . ?
H50A_1 C50_1 H50B_1 108.1 . . ?
C51_1 C50_1 C49_1 110.5(14) . . ?
C51_1 C50_1 H50A_1 109.6 . . ?
C51_1 C50_1 H50B_1 109.6 . . ?
C50_1 C51_1 H51A_1 110.1 . . ?
C50_1 C51_1 H51B_1 110.1 . . ?
C50_1 C51_1 C52_1 108.1(15) . . ?
H51A_1 C51_1 H51B_1 108.4 . . ?
C52_1 C51_1 H51A_1 110.1 . . ?
C52_1 C51_1 H51B_1 110.1 . . ?
C51_1 C52_1 H52A_1 109.9 . . ?
C51_1 C52_1 H52B_1 109.9 . . ?
H52A_1 C52_1 H52B_1 108.3 . . ?
C53_1 C52_1 C51_1 108.7(15) . . ?
C53_1 C52_1 H52A_1 109.9 . . ?
C53_1 C52_1 H52B_1 109.9 . . ?
C52_1 C53_1 H53A_1 109.5 . . ?
C52_1 C53_1 H53B_1 109.5 . . ?
C52_1 C53_1 H53C_1 109.5 . . ?
H53A_1 C53_1 H53B_1 109.5 . . ?
H53A_1 C53_1 H53C_1 109.5 . . ?
H53B_1 C53_1 H53C_1 109.5 . . ?
C45_1 C54_1 H54A_1 108.1 . . ?
C45_1 C54_1 H54B_1 108.1 . . ?
H54A_1 C54_1 H54B_1 107.3 . . ?
C55_1 C54_1 C45_1 116.7(16) . . ?
C55_1 C54_1 H54A_1 108.1 . . ?
C55_1 C54_1 H54B_1 108.1 . . ?
C54_1 C55_1 H55A_1 109.7 . . ?
C54_1 C55_1 H55B_1 109.7 . . ?
C54_1 C55_1 C56_1 110.0(18) . . ?
H55A_1 C55_1 H55B_1 108.2 . . ?
C56_1 C55_1 H55A_1 109.7 . . ?
C56_1 C55_1 H55B_1 109.7 . . ?
C55_1 C56_1 H56A_1 107.9 . . ?
C55_1 C56_1 H56B_1 107.9 . . ?
H56A_1 C56_1 H56B_1 107.2 . . ?
C57_1 C56_1 C55_1 118(2) . . ?
C57_1 C56_1 H56A_1 107.9 . . ?
C57_1 C56_1 H56B_1 107.9 . . ?
C56_1 C57_1 H57A_1 107.2 . . ?
C56_1 C57_1 H57B_1 107.2 . . ?
C56_1 C57_1 C58_1 121(3) . . ?
H57A_1 C57_1 H57B_1 106.8 . . ?
C58_1 C57_1 H57A_1 107.2 . . ?
C58_1 C57_1 H57B_1 107.2 . . ?
C57_1 C58_1 H58A_1 108.3 . . ?
C57_1 C58_1 H58B_1 108.3 . . ?
C57_1 C58_1 C59_1 116(2) . . ?
H58A_1 C58_1 H58B_1 107.4 . . ?
C59_1 C58_1 H58A_1 108.3 . . ?
C59_1 C58_1 H58B_1 108.3 . . ?
C58_1 C59_1 H59A_1 108.1 . . ?
C58_1 C59_1 H59B_1 108.1 . . ?
C58_1 C59_1 C60_1 117(3) . . ?
H59A_1 C59_1 H59B_1 107.3 . . ?
C60_1 C59_1 H59A_1 108.1 . . ?
C60_1 C59_1 H59B_1 108.1 . . ?
C59_1 C60_1 H60A_1 108.9 . . ?
C59_1 C60_1 H60B_1 108.9 . . ?
H60A_1 C60_1 H60B_1 107.7 . . ?
C61_1 C60_1 C59_1 113(3) . . ?
C61_1 C60_1 H60A_1 108.9 . . ?
C61_1 C60_1 H60B_1 108.9 . . ?
C60_1 C61_1 H61A_1 109.5 . . ?
C60_1 C61_1 H61B_1 109.5 . . ?
C60_1 C61_1 H61C_1 109.5 . . ?
H61A_1 C61_1 H61B_1 109.5 . . ?
H61A_1 C61_1 H61C_1 109.5 . . ?
H61B_1 C61_1 H61C_1 109.5 . . ?
C32_1 C62_1 C35_1 102.2(11) . . ?
C32_1 C62_1 C63_1 109.8(13) . . ?
C32_1 C62_1 C71_1 112.5(13) . . ?
C35_1 C62_1 C63_1 109.7(13) . . ?
C35_1 C62_1 C71_1 110.7(13) . . ?
C71_1 C62_1 C63_1 111.6(12) . . ?
C62_1 C63_1 H63A_1 108.4 . . ?
C62_1 C63_1 H63B_1 108.4 . . ?
H63A_1 C63_1 H63B_1 107.5 . . ?
C64_1 C63_1 C62_1 115.4(13) . . ?
C64_1 C63_1 H63A_1 108.4 . . ?
C64_1 C63_1 H63B_1 108.4 . . ?
C63_1 C64_1 H64A_1 108.7 . . ?
C63_1 C64_1 H64B_1 108.7 . . ?
C63_1 C64_1 C65_1 114.2(14) . . ?
H64A_1 C64_1 H64B_1 107.6 . . ?
C65_1 C64_1 H64A_1 108.7 . . ?
C65_1 C64_1 H64B_1 108.7 . . ?
C64_1 C65_1 H65A_1 109.6 . . ?
C64_1 C65_1 H65B_1 109.6 . . ?
C64_1 C65_1 C66_1 110.4(15) . . ?
H65A_1 C65_1 H65B_1 108.1 . . ?
C66_1 C65_1 H65A_1 109.6 . . ?
C66_1 C65_1 H65B_1 109.6 . . ?
C65_1 C66_1 H66A_1 108.9 . . ?
C65_1 C66_1 H66B_1 108.9 . . ?
H66A_1 C66_1 H66B_1 107.7 . . ?
C67_1 C66_1 C65_1 113.4(19) . . ?
C67_1 C66_1 H66A_1 108.9 . . ?
C67_1 C66_1 H66B_1 108.9 . . ?
C66_1 C67_1 H67A_1 111.9 . . ?
C66_1 C67_1 H67B_1 111.9 . . ?
C66_1 C67_1 C68_1 99(2) . . ?
H67A_1 C67_1 H67B_1 109.6 . . ?
C68_1 C67_1 H67A_1 111.9 . . ?
C68_1 C67_1 H67B_1 111.9 . . ?
C67_1 C68_1 H68A_1 113.5 . . ?
C67_1 C68_1 H68B_1 113.5 . . ?
C67_1 C68_1 C69_1 91(2) . . ?
H68A_1 C68_1 H68B_1 110.8 . . ?
C69_1 C68_1 H68A_1 113.5 . . ?
C69_1 C68_1 H68B_1 113.5 . . ?
C68_1 C69_1 H69A_1 107.7 . . ?
C68_1 C69_1 H69B_1 107.7 . . ?
H69A_1 C69_1 H69B_1 107.1 . . ?
C70_1 C69_1 C68_1 118(2) . . ?
C70_1 C69_1 H69A_1 107.7 . . ?
C70_1 C69_1 H69B_1 107.7 . . ?
C69_1 C70_1 H70A_1 109.5 . . ?
C69_1 C70_1 H70B_1 109.5 . . ?
C69_1 C70_1 H70C_1 109.5 . . ?
H70A_1 C70_1 H70B_1 109.5 . . ?
H70A_1 C70_1 H70C_1 109.5 . . ?
H70B_1 C70_1 H70C_1 109.5 . . ?
C62_1 C71_1 H71A_1 108.5 . . ?
C62_1 C71_1 H71B_1 108.5 . . ?
H71A_1 C71_1 H71B_1 107.5 . . ?
C72_1 C71_1 C62_1 115.2(14) . . ?
C72_1 C71_1 H71A_1 108.5 . . ?
C72_1 C71_1 H71B_1 108.5 . . ?
C71_1 C72_1 H72C_1 109.6 . . ?
C71_1 C72_1 H72D_1 109.6 . . ?
C71_1 C72_1 H72A_1 109.2 . . ?
C71_1 C72_1 H72B_1 109.2 . . ?
C71_1 C72_1 C73A_1 110.3(17) . . ?
C71_1 C72_1 C73B_1 112(2) . . ?
H72C_1 C72_1 H72D_1 108.1 . . ?
H72A_1 C72_1 H72B_1 107.9 . . ?
C73A_1 C72_1 H72C_1 109.6 . . ?
C73A_1 C72_1 H72D_1 109.6 . . ?
C73B_1 C72_1 H72A_1 109.2 . . ?
C73B_1 C72_1 H72B_1 109.2 . . ?
C72_1 C73A_1 H73A_1 109.6 . . ?
C72_1 C73A_1 H73B_1 109.6 . . ?
H73A_1 C73A_1 H73B_1 108.1 . . ?
C74A_1 C73A_1 C72_1 110(2) . . ?
C74A_1 C73A_1 H73A_1 109.6 . . ?
C74A_1 C73A_1 H73B_1 109.6 . . ?
C73A_1 C74A_1 H74A_1 106.9 . . ?
C73A_1 C74A_1 H74B_1 106.9 . . ?
C73A_1 C74A_1 C75A_1 122(3) . . ?
H74A_1 C74A_1 H74B_1 106.7 . . ?
C75A_1 C74A_1 H74A_1 106.9 . . ?
C75A_1 C74A_1 H74B_1 106.9 . . ?
C74A_1 C75A_1 H75A_1 109.1 . . ?
C74A_1 C75A_1 H75B_1 109.1 . . ?
H75A_1 C75A_1 H75B_1 107.8 . . ?
C76A_1 C75A_1 C74A_1 112(2) . . ?
C76A_1 C75A_1 H75A_1 109.1 . . ?
C76A_1 C75A_1 H75B_1 109.1 . . ?
C75A_1 C76A_1 H76A_1 110.3 . . ?
C75A_1 C76A_1 H76B_1 110.3 . . ?
C75A_1 C76A_1 C77A_1 107(3) . . ?
H76A_1 C76A_1 H76B_1 108.6 . . ?
C77A_1 C76A_1 H76A_1 110.3 . . ?
C77A_1 C76A_1 H76B_1 110.3 . . ?
C76A_1 C77A_1 H77A_1 109.8 . . ?
C76A_1 C77A_1 H77B_1 109.8 . . ?
H77A_1 C77A_1 H77B_1 108.3 . . ?
C78A_1 C77A_1 C76A_1 109(3) . . ?
C78A_1 C77A_1 H77A_1 109.8 . . ?
C78A_1 C77A_1 H77B_1 109.8 . . ?
C77A_1 C78A_1 H78A_1 109.5 . . ?
C77A_1 C78A_1 H78B_1 109.5 . . ?
C77A_1 C78A_1 H78C_1 109.5 . . ?
H78A_1 C78A_1 H78B_1 109.5 . . ?
H78A_1 C78A_1 H78C_1 109.5 . . ?
H78B_1 C78A_1 H78C_1 109.5 . . ?
C72_1 C73B_1 H73C_1 107.9 . . ?
C72_1 C73B_1 H73D_1 107.9 . . ?
H73C_1 C73B_1 H73D_1 107.2 . . ?
C74B_1 C73B_1 C72_1 117(4) . . ?
C74B_1 C73B_1 H73C_1 107.9 . . ?
C74B_1 C73B_1 H73D_1 107.9 . . ?
C73B_1 C74B_1 H74C_1 107.1 . . ?
C73B_1 C74B_1 H74D_1 107.1 . . ?
C73B_1 C74B_1 C75B_1 121(3) . . ?
H74C_1 C74B_1 H74D_1 106.8 . . ?
C75B_1 C74B_1 H74C_1 107.1 . . ?
C75B_1 C74B_1 H74D_1 107.1 . . ?
C74B_1 C75B_1 H75C_1 109.0 . . ?
C74B_1 C75B_1 H75D_1 109.0 . . ?
H75C_1 C75B_1 H75D_1 107.8 . . ?
C76B_1 C75B_1 C74B_1 113(3) . . ?
C76B_1 C75B_1 H75C_1 109.0 . . ?
C76B_1 C75B_1 H75D_1 109.0 . . ?
C75B_1 C76B_1 H76C_1 110.2 . . ?
C75B_1 C76B_1 H76D_1 110.2 . . ?
C75B_1 C76B_1 C77B_1 107(3) . . ?
H76C_1 C76B_1 H76D_1 108.5 . . ?
C77B_1 C76B_1 H76C_1 110.2 . . ?
C77B_1 C76B_1 H76D_1 110.2 . . ?
C76B_1 C77B_1 H77C_1 109.7 . . ?
C76B_1 C77B_1 H77D_1 109.7 . . ?
H77C_1 C77B_1 H77D_1 108.2 . . ?
C78B_1 C77B_1 C76B_1 110(3) . . ?
C78B_1 C77B_1 H77C_1 109.7 . . ?
C78B_1 C77B_1 H77D_1 109.7 . . ?
C77B_1 C78B_1 H78D_1 109.5 . . ?
C77B_1 C78B_1 H78E_1 109.5 . . ?
C77B_1 C78B_1 H78F_1 109.5 . . ?
H78D_1 C78B_1 H78E_1 109.5 . . ?
H78D_1 C78B_1 H78F_1 109.5 . . ?
H78E_1 C78B_1 H78F_1 109.5 . . ?
C2_2 C1_2 C6_2 121.9(14) . . ?
N2_2 C1_2 C2_2 128.7(12) . . ?
N2_2 C1_2 C6_2 109.3(14) . . ?
N2_2 S1_2 N1_2 99.9(7) . . ?
C22_2 Si1_2 C23_2 107.0(8) . . ?
C22_2 Si1_2 C24_2 109.5(11) . . ?
C22_2 Si1_2 C25_2 108.7(9) . . ?
C24_2 Si1_2 C23_2 112.7(11) . . ?
C24_2 Si1_2 C25_2 110.3(9) . . ?
C25_2 Si1_2 C23_2 108.6(9) . . ?
C6_2 N1_2 S1_2 108.1(10) . . ?
C3_2 C2_2 C1_2 116.9(12) . . ?
C26_2 C2_2 C1_2 120.9(14) . . ?
C26_2 C2_2 C3_2 122.2(14) . . ?
C1_2 N2_2 S1_2 108.6(9) . . ?
C2_2 C3_2 H3_2 118.5 . . ?
C4_2 C3_2 C2_2 123.1(15) . . ?
C4_2 C3_2 H3_2 118.5 . . ?
C3_2 C4_2 H4_2 119.8 . . ?
C5_2 C4_2 C3_2 120.5(15) . . ?
C5_2 C4_2 H4_2 119.8 . . ?
C4_2 C5_2 C6_2 121.9(13) . . ?
C4_2 C5_2 C7_2 122.8(15) . . ?
C6_2 C5_2 C7_2 115.1(15) . . ?
N1_2 C6_2 C1_2 113.9(14) . . ?
N1_2 C6_2 C5_2 130.2(13) . . ?
C5_2 C6_2 C1_2 115.5(15) . . ?
C8_2 C7_2 C5_2 172.8(18) . . ?
C7_2 C8_2 C9_2 177.4(16) . . ?
C10_2 C9_2 C8_2 115.4(17) . . ?
C14_2 C9_2 C8_2 121.0(17) . . ?
C14_2 C9_2 C10_2 123.6(13) . . ?
C9_2 C10_2 H10_2 120.0 . . ?
C9_2 C10_2 C11_2 119.9(17) . . ?
C11_2 C10_2 H10_2 120.0 . . ?
C10_2 C11_2 H11_2 121.8 . . ?
C12_2 C11_2 C10_2 116.4(17) . . ?
C12_2 C11_2 H11_2 121.8 . . ?
C11_2 C12_2 C13_2 124.0(14) . . ?
C11_2 C12_2 C15_2 131.9(17) . . ?
C13_2 C12_2 C15_2 104.0(17) . . ?
C12_2 C13_2 C45_2 114.0(12) . . ?
C14_2 C13_2 C12_2 118.6(17) . . ?
C14_2 C13_2 C45_2 127.3(16) . . ?
C9_2 C14_2 C13_2 117.4(16) . . ?
C9_2 C14_2 H14_2 121.3 . . ?
C13_2 C14_2 H14_2 121.3 . . ?
C16_2 C15_2 C12_2 125.4(19) . . ?
C20_2 C15_2 C12_2 112.5(17) . . ?
C20_2 C15_2 C16_2 122.1(16) . . ?
C15_2 C16_2 H16_2 121.9 . . ?
C17_2 C16_2 C15_2 116.2(18) . . ?
C17_2 C16_2 H16_2 121.9 . . ?
C16_2 C17_2 H17_2 118.7 . . ?
C16_2 C17_2 C18_2 122.6(18) . . ?
C18_2 C17_2 H17_2 118.7 . . ?
C17_2 C18_2 C19_2 119.6(17) . . ?
C17_2 C18_2 C21_2 118.3(18) . . ?
C19_2 C18_2 C21_2 122(2) . . ?
C18_2 C19_2 H19_2 121.0 . . ?
C20_2 C19_2 C18_2 118.1(19) . . ?
C20_2 C19_2 H19_2 121.0 . . ?
C15_2 C20_2 C19_2 121.2(17) . . ?
C15_2 C20_2 C45_2 111.0(15) . . ?
C19_2 C20_2 C45_2 127.7(19) . . ?
C22_2 C21_2 C18_2 178(2) . . ?
C21_2 C22_2 Si1_2 166.8(19) . . ?
Si1_2 C23_2 H23A_2 109.5 . . ?
Si1_2 C23_2 H23B_2 109.5 . . ?
Si1_2 C23_2 H23C_2 109.5 . . ?
H23A_2 C23_2 H23B_2 109.5 . . ?
H23A_2 C23_2 H23C_2 109.5 . . ?
H23B_2 C23_2 H23C_2 109.5 . . ?
Si1_2 C24_2 H24A_2 109.5 . . ?
Si1_2 C24_2 H24B_2 109.5 . . ?
Si1_2 C24_2 H24C_2 109.5 . . ?
H24A_2 C24_2 H24B_2 109.5 . . ?
H24A_2 C24_2 H24C_2 109.5 . . ?
H24B_2 C24_2 H24C_2 109.5 . . ?
Si1_2 C25_2 H25A_2 109.5 . . ?
Si1_2 C25_2 H25B_2 109.5 . . ?
Si1_2 C25_2 H25C_2 109.5 . . ?
H25A_2 C25_2 H25B_2 109.5 . . ?
H25A_2 C25_2 H25C_2 109.5 . . ?
H25B_2 C25_2 H25C_2 109.5 . . ?
C27_2 C26_2 C2_2 178.4(14) . . ?
C26_2 C27_2 C28_2 172.8(18) . . ?
C29_2 C28_2 C27_2 117.4(16) . . ?
C29_2 C28_2 C33_2 121.6(14) . . ?
C33_2 C28_2 C27_2 121.0(16) . . ?
C28_2 C29_2 H29_2 120.2 . . ?
C28_2 C29_2 C30_2 119.5(17) . . ?
C30_2 C29_2 H29_2 120.2 . . ?
C29_2 C30_2 H30_2 120.7 . . ?
C31_2 C30_2 C29_2 118.6(17) . . ?
C31_2 C30_2 H30_2 120.7 . . ?
C30_2 C31_2 C32_2 122.7(14) . . ?
C30_2 C31_2 C34A_2 144(2) . . ?
C30_2 C31_2 C34B_2 123(2) . . ?
C32_2 C31_2 C34A_2 93(2) . . ?
C32_2 C31_2 C34B_2 114.1(17) . . ?
C31_2 C32_2 C62_2 110.1(13) . . ?
C33_2 C32_2 C31_2 119.3(15) . . ?
C33_2 C32_2 C62_2 130.6(17) . . ?
C28_2 C33_2 H33_2 120.9 . . ?
C32_2 C33_2 C28_2 118.2(16) . . ?
C32_2 C33_2 H33_2 120.9 . . ?
C31_2 C34A_2 C62_2 80.1(18) . . ?
C35A_2 C34A_2 C31_2 123(3) . . ?
C35A_2 C34A_2 C62_2 157(2) . . ?
C39A_2 C34A_2 C31_2 124(3) . . ?
C39A_2 C34A_2 C35A_2 112.7(18) . . ?
C39A_2 C34A_2 C62_2 44.5(18) . . ?
C34A_2 C35A_2 H35A_2 120.7 . . ?
C36A_2 C35A_2 C34A_2 119(2) . . ?
C36A_2 C35A_2 H35A_2 120.7 . . ?
C35A_2 C36A_2 H36A_2 118.9 . . ?
C37A_2 C36A_2 C35A_2 122(2) . . ?
C37A_2 C36A_2 H36A_2 118.9 . . ?
C36A_2 C37A_2 C38A_2 116.4(19) . . ?
C36A_2 C37A_2 C40A_2 126(4) . . ?
C38A_2 C37A_2 C40A_2 117(4) . . ?
C37A_2 C38A_2 H38A_2 121.3 . . ?
C39A_2 C38A_2 C37A_2 117.3(19) . . ?
C39A_2 C38A_2 H38A_2 121.3 . . ?
C34A_2 C39A_2 C38A_2 127(2) . . ?
C34A_2 C39A_2 C62_2 92(3) . . ?
C38A_2 C39A_2 C62_2 138(4) . . ?
C41A_2 C40A_2 C37A_2 159(8) . . ?
C40A_2 C41A_2 Si2A_2 162(5) . . ?
C41A_2 Si2A_2 C42A_2 105.6(19) . . ?
C41A_2 Si2A_2 C43A_2 114.8(19) . . ?
C43A_2 Si2A_2 C42A_2 113(2) . . ?
C44A_2 Si2A_2 C41A_2 100.8(19) . . ?
C44A_2 Si2A_2 C42A_2 109(2) . . ?
C44A_2 Si2A_2 C43A_2 112(2) . . ?
Si2A_2 C42A_2 H42A_2 109.5 . . ?
Si2A_2 C42A_2 H42B_2 109.5 . . ?
Si2A_2 C42A_2 H42C_2 109.5 . . ?
H42A_2 C42A_2 H42B_2 109.5 . . ?
H42A_2 C42A_2 H42C_2 109.5 . . ?
H42B_2 C42A_2 H42C_2 109.5 . . ?
Si2A_2 C43A_2 H43A_2 109.5 . . ?
Si2A_2 C43A_2 H43B_2 109.5 . . ?
Si2A_2 C43A_2 H43C_2 109.5 . . ?
H43A_2 C43A_2 H43B_2 109.5 . . ?
H43A_2 C43A_2 H43C_2 109.5 . . ?
H43B_2 C43A_2 H43C_2 109.5 . . ?
Si2A_2 C44A_2 H44A_2 109.5 . . ?
Si2A_2 C44A_2 H44B_2 109.5 . . ?
Si2A_2 C44A_2 H44C_2 109.5 . . ?
H44A_2 C44A_2 H44B_2 109.5 . . ?
H44A_2 C44A_2 H44C_2 109.5 . . ?
H44B_2 C44A_2 H44C_2 109.5 . . ?
C35B_2 C34B_2 C31_2 134(2) . . ?
C39B_2 C34B_2 C31_2 101.3(18) . . ?
C39B_2 C34B_2 C35B_2 124.0(14) . . ?
C34B_2 C35B_2 H35B_2 121.3 . . ?
C34B_2 C35B_2 C36B_2 117.5(16) . . ?
C36B_2 C35B_2 H35B_2 121.3 . . ?
C35B_2 C36B_2 H36B_2 120.1 . . ?
C37B_2 C36B_2 C35B_2 119.8(16) . . ?
C37B_2 C36B_2 H36B_2 120.1 . . ?
C36B_2 C37B_2 C38B_2 122.1(15) . . ?
C36B_2 C37B_2 C40B_2 116(2) . . ?
C38B_2 C37B_2 C40B_2 120(2) . . ?
C37B_2 C38B_2 H38B_2 120.0 . . ?
C37B_2 C38B_2 C39B_2 120.0(15) . . ?
C39B_2 C38B_2 H38B_2 120.0 . . ?
C34B_2 C39B_2 C38B_2 116.2(14) . . ?
C34B_2 C39B_2 C62_2 117.4(16) . . ?
C38B_2 C39B_2 C62_2 126.1(17) . . ?
C41B_2 C40B_2 C37B_2 176(4) . . ?
C40B_2 C41B_2 Si2B_2 178(4) . . ?
C41B_2 Si2B_2 C42B_2 104.9(15) . . ?
C41B_2 Si2B_2 C43B_2 113.6(16) . . ?
C43B_2 Si2B_2 C42B_2 116.6(17) . . ?
C44B_2 Si2B_2 C41B_2 103.5(16) . . ?
C44B_2 Si2B_2 C42B_2 104.3(16) . . ?
C44B_2 Si2B_2 C43B_2 112.6(18) . . ?
Si2B_2 C42B_2 H42D_2 109.5 . . ?
Si2B_2 C42B_2 H42E_2 109.5 . . ?
Si2B_2 C42B_2 H42F_2 109.5 . . ?
H42D_2 C42B_2 H42E_2 109.5 . . ?
H42D_2 C42B_2 H42F_2 109.5 . . ?
H42E_2 C42B_2 H42F_2 109.5 . . ?
Si2B_2 C43B_2 H43D_2 109.5 . . ?
Si2B_2 C43B_2 H43E_2 109.5 . . ?
Si2B_2 C43B_2 H43F_2 109.5 . . ?
H43D_2 C43B_2 H43E_2 109.5 . . ?
H43D_2 C43B_2 H43F_2 109.5 . . ?
H43E_2 C43B_2 H43F_2 109.5 . . ?
Si2B_2 C44B_2 H44D_2 109.5 . . ?
Si2B_2 C44B_2 H44E_2 109.5 . . ?
Si2B_2 C44B_2 H44F_2 109.5 . . ?
H44D_2 C44B_2 H44E_2 109.5 . . ?
H44D_2 C44B_2 H44F_2 109.5 . . ?
H44E_2 C44B_2 H44F_2 109.5 . . ?
C13_2 C45_2 C20_2 97.7(14) . . ?
C13_2 C45_2 C54A_2 107(3) . . ?
C20_2 C45_2 C54A_2 109(4) . . ?
C46_2 C45_2 C13_2 113.9(10) . . ?
C46_2 C45_2 C20_2 115.4(12) . . ?
C46_2 C45_2 C54A_2 113(4) . . ?
C54B_2 C45_2 C13_2 106(2) . . ?
C54B_2 C45_2 C20_2 109(2) . . ?
C54B_2 C45_2 C46_2 113(3) . . ?
C45_2 C46_2 H46A_2 108.8 . . ?
C45_2 C46_2 H46B_2 108.8 . . ?
C45_2 C46_2 C47_2 113.8(14) . . ?
H46A_2 C46_2 H46B_2 107.7 . . ?
C47_2 C46_2 H46A_2 108.8 . . ?
C47_2 C46_2 H46B_2 108.8 . . ?
C46_2 C47_2 H47A_2 109.0 . . ?
C46_2 C47_2 H47B_2 109.0 . . ?
C46_2 C47_2 C48_2 112.9(13) . . ?
H47A_2 C47_2 H47B_2 107.8 . . ?
C48_2 C47_2 H47A_2 109.0 . . ?
C48_2 C47_2 H47B_2 109.0 . . ?
C47_2 C48_2 H48A_2 109.5 . . ?
C47_2 C48_2 H48B_2 109.5 . . ?
C47_2 C48_2 C49_2 110.6(13) . . ?
H48A_2 C48_2 H48B_2 108.1 . . ?
C49_2 C48_2 H48A_2 109.5 . . ?
C49_2 C48_2 H48B_2 109.5 . . ?
C48_2 C49_2 H49A_2 109.0 . . ?
C48_2 C49_2 H49B_2 109.0 . . ?
H49A_2 C49_2 H49B_2 107.8 . . ?
C50_2 C49_2 C48_2 113.1(13) . . ?
C50_2 C49_2 H49A_2 109.0 . . ?
C50_2 C49_2 H49B_2 109.0 . . ?
C49_2 C50_2 H50A_2 108.8 . . ?
C49_2 C50_2 H50B_2 108.8 . . ?
C49_2 C50_2 C51_2 113.6(13) . . ?
H50A_2 C50_2 H50B_2 107.7 . . ?
C51_2 C50_2 H50A_2 108.8 . . ?
C51_2 C50_2 H50B_2 108.8 . . ?
C50_2 C51_2 H51A_2 108.4 . . ?
C50_2 C51_2 H51B_2 108.4 . . ?
H51A_2 C51_2 H51B_2 107.5 . . ?
C52_2 C51_2 C50_2 115.5(14) . . ?
C52_2 C51_2 H51A_2 108.4 . . ?
C52_2 C51_2 H51B_2 108.4 . . ?
C51_2 C52_2 H52A_2 109.5 . . ?
C51_2 C52_2 H52B_2 109.5 . . ?
H52A_2 C52_2 H52B_2 108.1 . . ?
C53_2 C52_2 C51_2 110.7(15) . . ?
C53_2 C52_2 H52A_2 109.5 . . ?
C53_2 C52_2 H52B_2 109.5 . . ?
C52_2 C53_2 H53A_2 109.5 . . ?
C52_2 C53_2 H53B_2 109.5 . . ?
C52_2 C53_2 H53C_2 109.5 . . ?
H53A_2 C53_2 H53B_2 109.5 . . ?
H53A_2 C53_2 H53C_2 109.5 . . ?
H53B_2 C53_2 H53C_2 109.5 . . ?
C45_2 C54A_2 H54A_2 109.3 . . ?
C45_2 C54A_2 H54B_2 109.3 . . ?
H54A_2 C54A_2 H54B_2 108.0 . . ?
C55A_2 C54A_2 C45_2 112(4) . . ?
C55A_2 C54A_2 H54A_2 109.3 . . ?
C55A_2 C54A_2 H54B_2 109.3 . . ?
C54A_2 C55A_2 H55A_2 109.2 . . ?
C54A_2 C55A_2 H55B_2 109.2 . . ?
C54A_2 C55A_2 C56A_2 112(3) . . ?
H55A_2 C55A_2 H55B_2 107.9 . . ?
C56A_2 C55A_2 H55A_2 109.2 . . ?
C56A_2 C55A_2 H55B_2 109.2 . . ?
C55A_2 C56A_2 H56A_2 109.0 . . ?
C55A_2 C56A_2 H56B_2 109.0 . . ?
C55A_2 C56A_2 C57A_2 113(3) . . ?
H56A_2 C56A_2 H56B_2 107.8 . . ?
C57A_2 C56A_2 H56A_2 109.0 . . ?
C57A_2 C56A_2 H56B_2 109.0 . . ?
C56A_2 C57A_2 H57A_2 108.8 . . ?
C56A_2 C57A_2 H57B_2 108.8 . . ?
C56A_2 C57A_2 C58A_2 114(2) . . ?
H57A_2 C57A_2 H57B_2 107.7 . . ?
C58A_2 C57A_2 H57A_2 108.8 . . ?
C58A_2 C57A_2 H57B_2 108.8 . . ?
C57A_2 C58A_2 H58A_2 108.2 . . ?
C57A_2 C58A_2 H58B_2 108.2 . . ?
H58A_2 C58A_2 H58B_2 107.4 . . ?
C59A_2 C58A_2 C57A_2 116(3) . . ?
C59A_2 C58A_2 H58A_2 108.2 . . ?
C59A_2 C58A_2 H58B_2 108.2 . . ?
C58A_2 C59A_2 H59A_2 102.7 . . ?
C58A_2 C59A_2 H59B_2 102.7 . . ?
H59A_2 C59A_2 H59B_2 105.0 . . ?
C60A_2 C59A_2 C58A_2 138(3) . . ?
C60A_2 C59A_2 H59A_2 102.7 . . ?
C60A_2 C59A_2 H59B_2 102.7 . . ?
C59A_2 C60A_2 H60A_2 109.4 . . ?
C59A_2 C60A_2 H60B_2 109.4 . . ?
C59A_2 C60A_2 C61A_2 111(3) . . ?
H60A_2 C60A_2 H60B_2 108.0 . . ?
C61A_2 C60A_2 H60A_2 109.4 . . ?
C61A_2 C60A_2 H60B_2 109.4 . . ?
C60A_2 C61A_2 H61A_2 109.5 . . ?
C60A_2 C61A_2 H61B_2 109.5 . . ?
C60A_2 C61A_2 H61C_2 109.5 . . ?
H61A_2 C61A_2 H61B_2 109.5 . . ?
H61A_2 C61A_2 H61C_2 109.5 . . ?
H61B_2 C61A_2 H61C_2 109.5 . . ?
C45_2 C54B_2 H54C_2 106.4 . . ?
C45_2 C54B_2 H54D_2 106.4 . . ?
C45_2 C54B_2 C55B_2 124(3) . . ?
H54C_2 C54B_2 H54D_2 106.5 . . ?
C55B_2 C54B_2 H54C_2 106.4 . . ?
C55B_2 C54B_2 H54D_2 106.4 . . ?
C54B_2 C55B_2 H55C_2 109.2 . . ?
C54B_2 C55B_2 H55D_2 109.2 . . ?
C54B_2 C55B_2 C56B_2 112(2) . . ?
H55C_2 C55B_2 H55D_2 107.9 . . ?
C56B_2 C55B_2 H55C_2 109.2 . . ?
C56B_2 C55B_2 H55D_2 109.2 . . ?
C55B_2 C56B_2 H56C_2 109.2 . . ?
C55B_2 C56B_2 H56D_2 109.2 . . ?
C55B_2 C56B_2 C57B_2 112(2) . . ?
H56C_2 C56B_2 H56D_2 107.9 . . ?
C57B_2 C56B_2 H56C_2 109.2 . . ?
C57B_2 C56B_2 H56D_2 109.2 . . ?
C56B_2 C57B_2 H57C_2 109.1 . . ?
C56B_2 C57B_2 H57D_2 109.1 . . ?
H57C_2 C57B_2 H57D_2 107.8 . . ?
C58B_2 C57B_2 C56B_2 112.5(19) . . ?
C58B_2 C57B_2 H57C_2 109.1 . . ?
C58B_2 C57B_2 H57D_2 109.1 . . ?
C57B_2 C58B_2 H58C_2 107.0 . . ?
C57B_2 C58B_2 H58D_2 107.0 . . ?
H58C_2 C58B_2 H58D_2 106.8 . . ?
C59B_2 C58B_2 C57B_2 121(2) . . ?
C59B_2 C58B_2 H58C_2 107.0 . . ?
C59B_2 C58B_2 H58D_2 107.0 . . ?
C58B_2 C59B_2 H59C_2 100.8 . . ?
C58B_2 C59B_2 H59D_2 100.8 . . ?
H59C_2 C59B_2 H59D_2 104.4 . . ?
C60B_2 C59B_2 C58B_2 144(3) . . ?
C60B_2 C59B_2 H59C_2 100.8 . . ?
C60B_2 C59B_2 H59D_2 100.8 . . ?
C59B_2 C60B_2 H60C_2 109.0 . . ?
C59B_2 C60B_2 H60D_2 109.0 . . ?
C59B_2 C60B_2 C61B_2 113(3) . . ?
H60C_2 C60B_2 H60D_2 107.8 . . ?
C61B_2 C60B_2 H60C_2 109.0 . . ?
C61B_2 C60B_2 H60D_2 109.0 . . ?
C60B_2 C61B_2 H61D_2 109.5 . . ?
C60B_2 C61B_2 H61E_2 109.5 . . ?
C60B_2 C61B_2 H61F_2 109.5 . . ?
H61D_2 C61B_2 H61E_2 109.5 . . ?
H61D_2 C61B_2 H61F_2 109.5 . . ?
H61E_2 C61B_2 H61F_2 109.5 . . ?
H63A_2 C63_2 H63B_2 108.0 . . ?
C64_2 C63_2 H63A_2 109.4 . . ?
C64_2 C63_2 H63B_2 109.4 . . ?
C62_2 C63_2 H63A_2 109.4 . . ?
C62_2 C63_2 H63B_2 109.4 . . ?
C62_2 C63_2 C64_2 111.1(14) . . ?
C63_2 C64_2 H64A_2 109.0 . . ?
C63_2 C64_2 H64B_2 109.0 . . ?
H64A_2 C64_2 H64B_2 107.8 . . ?
C65_2 C64_2 C63_2 113.1(14) . . ?
C65_2 C64_2 H64A_2 109.0 . . ?
C65_2 C64_2 H64B_2 109.0 . . ?
C64_2 C65_2 H65A_2 109.5 . . ?
C64_2 C65_2 H65B_2 109.5 . . ?
H65A_2 C65_2 H65B_2 108.1 . . ?
C66_2 C65_2 C64_2 110.5(14) . . ?
C66_2 C65_2 H65A_2 109.5 . . ?
C66_2 C65_2 H65B_2 109.5 . . ?
C65_2 C66_2 H66A_2 108.8 . . ?
C65_2 C66_2 H66B_2 108.8 . . ?
H66A_2 C66_2 H66B_2 107.7 . . ?
C67_2 C66_2 C65_2 114.0(14) . . ?
C67_2 C66_2 H66A_2 108.8 . . ?
C67_2 C66_2 H66B_2 108.8 . . ?
C66_2 C67_2 H67A_2 109.1 . . ?
C66_2 C67_2 H67B_2 109.1 . . ?
C66_2 C67_2 C68_2 112.4(14) . . ?
H67A_2 C67_2 H67B_2 107.9 . . ?
C68_2 C67_2 H67A_2 109.1 . . ?
C68_2 C67_2 H67B_2 109.1 . . ?
C67_2 C68_2 H68A_2 108.7 . . ?
C67_2 C68_2 H68B_2 108.7 . . ?
H68A_2 C68_2 H68B_2 107.6 . . ?
C69_2 C68_2 C67_2 114.4(15) . . ?
C69_2 C68_2 H68A_2 108.7 . . ?
C69_2 C68_2 H68B_2 108.7 . . ?
C68_2 C69_2 H69A_2 109.0 . . ?
C68_2 C69_2 H69B_2 109.0 . . ?
C68_2 C69_2 C70_2 113.0(16) . . ?
H69A_2 C69_2 H69B_2 107.8 . . ?
C70_2 C69_2 H69A_2 109.0 . . ?
C70_2 C69_2 H69B_2 109.0 . . ?
C69_2 C70_2 H70A_2 109.5 . . ?
C69_2 C70_2 H70B_2 109.5 . . ?
C69_2 C70_2 H70C_2 109.5 . . ?
H70A_2 C70_2 H70B_2 109.5 . . ?
H70A_2 C70_2 H70C_2 109.5 . . ?
H70B_2 C70_2 H70C_2 109.5 . . ?
H71A_2 C71_2 H71B_2 107.1 . . ?
C72_2 C71_2 H71A_2 107.7 . . ?
C72_2 C71_2 H71B_2 107.7 . . ?
C72_2 C71_2 C62_2 118.3(13) . . ?
C62_2 C71_2 H71A_2 107.7 . . ?
C62_2 C71_2 H71B_2 107.7 . . ?
C71_2 C72_2 H72A_2 109.8 . . ?
C71_2 C72_2 H72B_2 109.8 . . ?
C71_2 C72_2 C73_2 109.5(14) . . ?
H72A_2 C72_2 H72B_2 108.2 . . ?
C73_2 C72_2 H72A_2 109.8 . . ?
C73_2 C72_2 H72B_2 109.8 . . ?
C72_2 C73_2 H73A_2 110.2 . . ?
C72_2 C73_2 H73B_2 110.2 . . ?
H73A_2 C73_2 H73B_2 108.5 . . ?
C74_2 C73_2 C72_2 107.4(13) . . ?
C74_2 C73_2 H73A_2 110.2 . . ?
C74_2 C73_2 H73B_2 110.2 . . ?
C73_2 C74_2 H74A_2 109.8 . . ?
C73_2 C74_2 H74B_2 109.8 . . ?
C73_2 C74_2 C75_2 109.6(15) . . ?
H74A_2 C74_2 H74B_2 108.2 . . ?
C75_2 C74_2 H74A_2 109.8 . . ?
C75_2 C74_2 H74B_2 109.8 . . ?
C74_2 C75_2 H75A_2 108.8 . . ?
C74_2 C75_2 H75B_2 108.8 . . ?
H75A_2 C75_2 H75B_2 107.7 . . ?
C76_2 C75_2 C74_2 114(2) . . ?
C76_2 C75_2 H75A_2 108.8 . . ?
C76_2 C75_2 H75B_2 108.8 . . ?
C75_2 C76_2 H76A_2 108.6 . . ?
C75_2 C76_2 H76B_2 108.6 . . ?
C75_2 C76_2 C77_2 115(3) . . ?
H76A_2 C76_2 H76B_2 107.6 . . ?
C77_2 C76_2 H76A_2 108.6 . . ?
C77_2 C76_2 H76B_2 108.6 . . ?
C76_2 C77_2 H77A_2 108.6 . . ?
C76_2 C77_2 H77B_2 108.6 . . ?
C76_2 C77_2 C78_2 115(2) . . ?
H77A_2 C77_2 H77B_2 107.5 . . ?
C78_2 C77_2 H77A_2 108.6 . . ?
C78_2 C77_2 H77B_2 108.6 . . ?
C77_2 C78_2 H78A_2 109.5 . . ?
C77_2 C78_2 H78B_2 109.5 . . ?
C77_2 C78_2 H78C_2 109.5 . . ?
H78A_2 C78_2 H78B_2 109.5 . . ?
H78A_2 C78_2 H78C_2 109.5 . . ?
H78B_2 C78_2 H78C_2 109.5 . . ?
C32_2 C62_2 C34A_2 76.6(13) . . ?
C32_2 C62_2 C39B_2 96.5(14) . . ?
C32_2 C62_2 C63_2 109.9(11) . . ?
C32_2 C62_2 C71_2 111.5(10) . . ?
C39A_2 C62_2 C32_2 119(2) . . ?
C39A_2 C62_2 C34A_2 43.4(17) . . ?
C39A_2 C62_2 C63_2 101(3) . . ?
C39A_2 C62_2 C71_2 101(3) . . ?
C63_2 C62_2 C34A_2 125(3) . . ?
C63_2 C62_2 C39B_2 116.4(15) . . ?
C71_2 C62_2 C34A_2 113(3) . . ?
C71_2 C62_2 C39B_2 108.0(16) . . ?
C71_2 C62_2 C63_2 113.3(14) . . ?

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
C1_1 C2_1 C3_1 C4_1 0(2) . . . . ?
S1_1 N1_1 C6_1 C1_1 -1.2(16) . . . . ?
S1_1 N1_1 C6_1 C5_1 -175.8(14) . . . . ?
N1_1 S1_1 N2_1 C1_1 -1.6(12) . . . . ?
C2_1 C1_1 N2_1 S1_1 177.8(13) . . . . ?
C2_1 C1_1 C6_1 N1_1 -176.8(14) . . . . ?
C2_1 C1_1 C6_1 C5_1 -2(2) . . . . ?
C2_1 C3_1 C4_1 C5_1 4(3) . . . . ?
N2_1 C1_1 C2_1 C3_1 -178.0(15) . . . . ?
N2_1 C1_1 C2_1 C7_1 3(2) . . . . ?
N2_1 C1_1 C6_1 N1_1 0(2) . . . . ?
N2_1 C1_1 C6_1 C5_1 175.1(14) . . . . ?
N2_1 S1_1 N1_1 C6_1 1.7(12) . . . . ?
C3_1 C4_1 C5_1 C6_1 -7(2) . . . . ?
C3_1 C4_1 C5_1 C26_1 177.8(15) . . . . ?
C4_1 C5_1 C6_1 C1_1 6(2) . . . . ?
C4_1 C5_1 C6_1 N1_1 -180.0(16) . . . . ?
C6_1 C1_1 C2_1 C3_1 -1(2) . . . . ?
C6_1 C1_1 C2_1 C7_1 179.7(14) . . . . ?
C6_1 C1_1 N2_1 S1_1 1.0(16) . . . . ?
C7_1 C2_1 C3_1 C4_1 179.3(15) . . . . ?
C8_1 C9_1 C10_1 C11_1 -177.8(15) . . . . ?
C8_1 C9_1 C14_1 C13_1 175.3(13) . . . . ?
C9_1 C10_1 C11_1 C12_1 6(3) . . . . ?
C10_1 C9_1 C14_1 C13_1 1(2) . . . . ?
C10_1 C11_1 C12_1 C13_1 -6(2) . . . . ?
C10_1 C11_1 C12_1 C15_1 178.6(15) . . . . ?
C11_1 C12_1 C13_1 C14_1 4(2) . . . . ?
C11_1 C12_1 C13_1 C45_1 -174.7(15) . . . . ?
C11_1 C12_1 C15_1 C16_1 -9(3) . . . . ?
C11_1 C12_1 C15_1 C20_1 177.2(17) . . . . ?
C12_1 C13_1 C14_1 C9_1 -1(2) . . . . ?
C12_1 C13_1 C45_1 C20_1 -3.5(18) . . . . ?
C12_1 C13_1 C45_1 C46_1 118.5(15) . . . . ?
C12_1 C13_1 C45_1 C54_1 -125.4(14) . . . . ?
C12_1 C15_1 C16_1 C17_1 -176.0(16) . . . . ?
C12_1 C15_1 C20_1 C19_1 178.3(14) . . . . ?
C12_1 C15_1 C20_1 C45_1 -3.8(19) . . . . ?
C13_1 C12_1 C15_1 C16_1 175.1(16) . . . . ?
C13_1 C12_1 C15_1 C20_1 1.4(18) . . . . ?
C13_1 C45_1 C46_1 C47_1 -55.7(19) . . . . ?
C13_1 C45_1 C54_1 C55_1 58.0(19) . . . . ?
C14_1 C9_1 C10_1 C11_1 -4(2) . . . . ?
C14_1 C13_1 C45_1 C20_1 178.0(15) . . . . ?
C14_1 C13_1 C45_1 C46_1 -60(2) . . . . ?
C14_1 C13_1 C45_1 C54_1 56(2) . . . . ?
C15_1 C12_1 C13_1 C14_1 -179.7(13) . . . . ?
C15_1 C12_1 C13_1 C45_1 1.6(18) . . . . ?
C15_1 C16_1 C17_1 C18_1 2(2) . . . . ?
C15_1 C20_1 C45_1 C13_1 4.3(17) . . . . ?
C15_1 C20_1 C45_1 C46_1 -116.0(16) . . . . ?
C15_1 C20_1 C45_1 C54_1 126.6(15) . . . . ?
C16_1 C15_1 C20_1 C19_1 4(2) . . . . ?
C16_1 C15_1 C20_1 C45_1 -178.2(14) . . . . ?
C16_1 C17_1 C18_1 C19_1 -2(3) . . . . ?
C16_1 C17_1 C18_1 C21_1 -179.8(15) . . . . ?
C17_1 C18_1 C19_1 C20_1 3(3) . . . . ?
C18_1 C19_1 C20_1 C15_1 -4(2) . . . . ?
C18_1 C19_1 C20_1 C45_1 178.5(16) . . . . ?
C19_1 C20_1 C45_1 C13_1 -177.9(16) . . . . ?
C19_1 C20_1 C45_1 C46_1 62(2) . . . . ?
C19_1 C20_1 C45_1 C54_1 -56(2) . . . . ?
C20_1 C15_1 C16_1 C17_1 -3(2) . . . . ?
C20_1 C45_1 C46_1 C47_1 58(2) . . . . ?
C20_1 C45_1 C54_1 C55_1 -56(2) . . . . ?
C21_1 C18_1 C19_1 C20_1 -179.3(15) . . . . ?
C26_1 C5_1 C6_1 C1_1 -179.1(13) . . . . ?
C26_1 C5_1 C6_1 N1_1 -5(3) . . . . ?
C27_1 C28_1 C29_1 C30_1 -175.6(13) . . . . ?
C27_1 C28_1 C33_1 C32_1 179.0(15) . . . . ?
C28_1 C29_1 C30_1 C31_1 -3(2) . . . . ?
C29_1 C28_1 C33_1 C32_1 1(3) . . . . ?
C29_1 C30_1 C31_1 C32_1 0(3) . . . . ?
C29_1 C30_1 C31_1 C34_1 -177.7(14) . . . . ?
C30_1 C31_1 C32_1 C33_1 3(3) . . . . ?
C30_1 C31_1 C32_1 C62_1 -178.0(17) . . . . ?
C30_1 C31_1 C34_1 C35_1 175.3(17) . . . . ?
C30_1 C31_1 C34_1 C39_1 -5(3) . . . . ?
C31_1 C32_1 C33_1 C28_1 -4(2) . . . . ?
C31_1 C32_1 C62_1 C35_1 2(2) . . . . ?
C31_1 C32_1 C62_1 C63_1 118.6(15) . . . . ?
C31_1 C32_1 C62_1 C71_1 -116.4(16) . . . . ?
C31_1 C34_1 C35_1 C36_1 -175.7(15) . . . . ?
C31_1 C34_1 C35_1 C62_1 4.3(19) . . . . ?
C31_1 C34_1 C39_1 C38_1 175.2(16) . . . . ?
C32_1 C31_1 C34_1 C35_1 -2.8(19) . . . . ?
C32_1 C31_1 C34_1 C39_1 177.1(18) . . . . ?
C32_1 C62_1 C63_1 C64_1 -52.7(16) . . . . ?
C32_1 C62_1 C71_1 C72_1 58.5(17) . . . . ?
C33_1 C28_1 C29_1 C30_1 3(2) . . . . ?
C33_1 C32_1 C62_1 C35_1 -179.0(17) . . . . ?
C33_1 C32_1 C62_1 C63_1 -63(2) . . . . ?
C33_1 C32_1 C62_1 C71_1 62(2) . . . . ?
C34_1 C31_1 C32_1 C33_1 -178.7(14) . . . . ?
C34_1 C31_1 C32_1 C62_1 0(2) . . . . ?
C34_1 C35_1 C36_1 C37_1 -3(3) . . . . ?
C34_1 C35_1 C62_1 C32_1 -4.0(19) . . . . ?
C34_1 C35_1 C62_1 C63_1 -120.4(14) . . . . ?
C34_1 C35_1 C62_1 C71_1 116.1(14) . . . . ?
C35_1 C34_1 C39_1 C38_1 -5(3) . . . . ?
C35_1 C36_1 C37_1 C38_1 2(3) . . . . ?
C35_1 C36_1 C37_1 C40_1 177.1(17) . . . . ?
C35_1 C62_1 C63_1 C64_1 58.9(15) . . . . ?
C35_1 C62_1 C71_1 C72_1 -55.1(16) . . . . ?
C36_1 C35_1 C62_1 C32_1 176.1(18) . . . . ?
C36_1 C35_1 C62_1 C63_1 60(2) . . . . ?
C36_1 C35_1 C62_1 C71_1 -64(2) . . . . ?
C36_1 C37_1 C38_1 C39_1 -2(3) . . . . ?
C37_1 C38_1 C39_1 C34_1 4(3) . . . . ?
C39_1 C34_1 C35_1 C36_1 4(3) . . . . ?
C39_1 C34_1 C35_1 C62_1 -175.6(15) . . . . ?
C40_1 C37_1 C38_1 C39_1 -177.6(17) . . . . ?
C45_1 C13_1 C14_1 C9_1 177.0(15) . . . . ?
C45_1 C46_1 C47_1 C48_1 175.0(12) . . . . ?
C45_1 C54_1 C55_1 C56_1 175.6(14) . . . . ?
C46_1 C45_1 C54_1 C55_1 179.4(15) . . . . ?
C46_1 C47_1 C48_1 C49_1 -173.6(16) . . . . ?
C47_1 C48_1 C49_1 C50_1 179.3(13) . . . . ?
C48_1 C49_1 C50_1 C51_1 -178.4(18) . . . . ?
C49_1 C50_1 C51_1 C52_1 -176.9(13) . . . . ?
C50_1 C51_1 C52_1 C53_1 -177.5(17) . . . . ?
C54_1 C45_1 C46_1 C47_1 -178.5(15) . . . . ?
C54_1 C55_1 C56_1 C57_1 -173(2) . . . . ?
C55_1 C56_1 C57_1 C58_1 -175.6(16) . . . . ?
C56_1 C57_1 C58_1 C59_1 178(2) . . . . ?
C57_1 C58_1 C59_1 C60_1 -179.0(16) . . . . ?
C58_1 C59_1 C60_1 C61_1 -178.9(19) . . . . ?
C62_1 C32_1 C33_1 C28_1 177.8(17) . . . . ?
C62_1 C35_1 C36_1 C37_1 177.1(17) . . . . ?
C62_1 C63_1 C64_1 C65_1 177.6(10) . . . . ?
C62_1 C71_1 C72_1 C73A_1 178(3) . . . . ?
C62_1 C71_1 C72_1 C73B_1 179(5) . . . . ?
C63_1 C62_1 C71_1 C72_1 -177.5(11) . . . . ?
C63_1 C64_1 C65_1 C66_1 -175.9(12) . . . . ?
C64_1 C65_1 C66_1 C67_1 179.9(15) . . . . ?
C65_1 C66_1 C67_1 C68_1 -174.3(15) . . . . ?
C66_1 C67_1 C68_1 C69_1 -173.6(17) . . . . ?
C67_1 C68_1 C69_1 C70_1 -80(3) . . . . ?
C71_1 C62_1 C63_1 C64_1 -178.2(10) . . . . ?
C71_1 C72_1 C73A_1 C74A_1 168(4) . . . . ?
C71_1 C72_1 C73B_1 C74B_1 -162(5) . . . . ?
C72_1 C73A_1 C74A_1 C75A_1 -176(4) . . . . ?
C72_1 C73B_1 C74B_1 C75B_1 -68(10) . . . . ?
C73A_1 C74A_1 C75A_1 C76A_1 -54(7) . . . . ?
C74A_1 C75A_1 C76A_1 C77A_1 175(4) . . . . ?
C75A_1 C76A_1 C77A_1 C78A_1 169(4) . . . . ?
C73B_1 C74B_1 C75B_1 C76B_1 -170(6) . . . . ?
C74B_1 C75B_1 C76B_1 C77B_1 -164(6) . . . . ?
C75B_1 C76B_1 C77B_1 C78B_1 167(8) . . . . ?
C1_2 C2_2 C3_2 C4_2 0.2(17) . . . . ?
S1_2 N1_2 C6_2 C1_2 -4.1(14) . . . . ?
S1_2 N1_2 C6_2 C5_2 -176.0(11) . . . . ?
N1_2 S1_2 N2_2 C1_2 -2.8(10) . . . . ?
C2_2 C1_2 N2_2 S1_2 178.2(10) . . . . ?
C2_2 C1_2 C6_2 N1_2 -175.3(12) . . . . ?
C2_2 C1_2 C6_2 C5_2 -2.1(16) . . . . ?
C2_2 C3_2 C4_2 C5_2 2.7(19) . . . . ?
N2_2 C1_2 C2_2 C3_2 -177.4(11) . . . . ?
N2_2 C1_2 C2_2 C26_2 2(2) . . . . ?
N2_2 C1_2 C6_2 N1_2 2.3(16) . . . . ?
N2_2 C1_2 C6_2 C5_2 175.4(10) . . . . ?
N2_2 S1_2 N1_2 C6_2 4.2(11) . . . . ?
C3_2 C4_2 C5_2 C6_2 -6(2) . . . . ?
C3_2 C4_2 C5_2 C7_2 179.2(11) . . . . ?
C4_2 C5_2 C6_2 C1_2 5.1(18) . . . . ?
C4_2 C5_2 C6_2 N1_2 176.9(14) . . . . ?
C6_2 C1_2 C2_2 C3_2 -0.4(17) . . . . ?
C6_2 C1_2 C2_2 C26_2 179.5(11) . . . . ?
C6_2 C1_2 N2_2 S1_2 0.8(12) . . . . ?
C7_2 C5_2 C6_2 C1_2 -179.3(10) . . . . ?
C7_2 C5_2 C6_2 N1_2 -7(2) . . . . ?
C8_2 C9_2 C10_2 C11_2 176.6(11) . . . . ?
C8_2 C9_2 C14_2 C13_2 -176.1(10) . . . . ?
C9_2 C10_2 C11_2 C12_2 1.0(18) . . . . ?
C10_2 C9_2 C14_2 C13_2 2.1(19) . . . . ?
C10_2 C11_2 C12_2 C13_2 -1(2) . . . . ?
C10_2 C11_2 C12_2 C15_2 -176.3(12) . . . . ?
C11_2 C12_2 C13_2 C14_2 1.4(19) . . . . ?
C11_2 C12_2 C13_2 C45_2 177.3(12) . . . . ?
C11_2 C12_2 C15_2 C16_2 -2(2) . . . . ?
C11_2 C12_2 C15_2 C20_2 176.5(14) . . . . ?
C12_2 C13_2 C14_2 C9_2 -1.9(17) . . . . ?
C12_2 C13_2 C45_2 C20_2 8.5(13) . . . . ?
C12_2 C13_2 C45_2 C46_2 130.7(12) . . . . ?
C12_2 C13_2 C45_2 C54A_2 -104(4) . . . . ?
C12_2 C13_2 C45_2 C54B_2 -104(3) . . . . ?
C12_2 C15_2 C16_2 C17_2 178.0(12) . . . . ?
C12_2 C15_2 C20_2 C19_2 -177.1(10) . . . . ?
C12_2 C15_2 C20_2 C45_2 5.1(17) . . . . ?
C13_2 C12_2 C15_2 C16_2 -178.0(12) . . . . ?
C13_2 C12_2 C15_2 C20_2 0.5(16) . . . . ?
C13_2 C45_2 C46_2 C47_2 -48.6(15) . . . . ?
C13_2 C45_2 C54A_2 C55A_2 -180(6) . . . . ?
C13_2 C45_2 C54B_2 C55B_2 171(5) . . . . ?
C14_2 C9_2 C10_2 C11_2 -1.7(19) . . . . ?
C14_2 C13_2 C45_2 C20_2 -176.0(12) . . . . ?
C14_2 C13_2 C45_2 C46_2 -53.8(18) . . . . ?
C14_2 C13_2 C45_2 C54A_2 71(4) . . . . ?
C14_2 C13_2 C45_2 C54B_2 71(3) . . . . ?
C15_2 C12_2 C13_2 C14_2 177.9(11) . . . . ?
C15_2 C12_2 C13_2 C45_2 -6.2(14) . . . . ?
C15_2 C16_2 C17_2 C18_2 -3(2) . . . . ?
C15_2 C20_2 C45_2 C13_2 -8.0(14) . . . . ?
C15_2 C20_2 C45_2 C46_2 -129.1(15) . . . . ?
C15_2 C20_2 C45_2 C54A_2 103(3) . . . . ?
C15_2 C20_2 C45_2 C54B_2 102(3) . . . . ?
C16_2 C15_2 C20_2 C19_2 1(2) . . . . ?
C16_2 C15_2 C20_2 C45_2 -176.4(10) . . . . ?
C16_2 C17_2 C18_2 C19_2 6(2) . . . . ?
C16_2 C17_2 C18_2 C21_2 -177.0(12) . . . . ?
C17_2 C18_2 C19_2 C20_2 -5(2) . . . . ?
C18_2 C19_2 C20_2 C15_2 1(2) . . . . ?
C18_2 C19_2 C20_2 C45_2 178.4(12) . . . . ?
C19_2 C20_2 C45_2 C13_2 174.5(13) . . . . ?
C19_2 C20_2 C45_2 C46_2 53.4(18) . . . . ?
C19_2 C20_2 C45_2 C54A_2 -75(3) . . . . ?
C19_2 C20_2 C45_2 C54B_2 -75(3) . . . . ?
C20_2 C15_2 C16_2 C17_2 0(2) . . . . ?
C20_2 C45_2 C46_2 C47_2 63.4(16) . . . . ?
C20_2 C45_2 C54A_2 C55A_2 76(8) . . . . ?
C20_2 C45_2 C54B_2 C55B_2 67(6) . . . . ?
C21_2 C18_2 C19_2 C20_2 178.4(12) . . . . ?
C23_2 Si1_2 C22_2 C21_2 47(8) . . . . ?
C24_2 Si1_2 C22_2 C21_2 170(7) . . . . ?
C25_2 Si1_2 C22_2 C21_2 -70(7) . . . . ?
C26_2 C2_2 C3_2 C4_2 -179.7(12) . . . . ?
C27_2 C28_2 C29_2 C30_2 -179.8(11) . . . . ?
C27_2 C28_2 C33_2 C32_2 -177.6(11) . . . . ?
C28_2 C29_2 C30_2 C31_2 -3(2) . . . . ?
C29_2 C28_2 C33_2 C32_2 3.0(19) . . . . ?
C29_2 C30_2 C31_2 C32_2 3(2) . . . . ?
C29_2 C30_2 C31_2 C34A_2 -178(6) . . . . ?
C29_2 C30_2 C31_2 C34B_2 175.3(18) . . . . ?
C30_2 C31_2 C32_2 C33_2 -1(2) . . . . ?
C30_2 C31_2 C32_2 C62_2 178.3(12) . . . . ?
C30_2 C31_2 C34A_2 C35A_2 3(12) . . . . ?
C30_2 C31_2 C34A_2 C39A_2 -170(4) . . . . ?
C30_2 C31_2 C34A_2 C62_2 -178(3) . . . . ?
C30_2 C31_2 C34B_2 C35B_2 7(4) . . . . ?
C30_2 C31_2 C34B_2 C39B_2 -179.8(18) . . . . ?
C31_2 C32_2 C33_2 C28_2 -2.4(18) . . . . ?
C31_2 C32_2 C62_2 C34A_2 1(3) . . . . ?
C31_2 C32_2 C62_2 C39A_2 -7(4) . . . . ?
C31_2 C32_2 C62_2 C39B_2 -1.6(18) . . . . ?
C31_2 C32_2 C62_2 C63_2 -122.7(13) . . . . ?
C31_2 C32_2 C62_2 C71_2 110.8(14) . . . . ?
C31_2 C34A_2 C35A_2 C36A_2 167(6) . . . . ?
C31_2 C34A_2 C39A_2 C38A_2 -177(7) . . . . ?
C31_2 C34A_2 C39A_2 C62_2 -12(7) . . . . ?
C31_2 C34B_2 C35B_2 C36B_2 179(3) . . . . ?
C31_2 C34B_2 C39B_2 C38B_2 -180(3) . . . . ?
C31_2 C34B_2 C39B_2 C62_2 6(3) . . . . ?
C32_2 C31_2 C34A_2 C35A_2 -179(7) . . . . ?
C32_2 C31_2 C34A_2 C39A_2 9(7) . . . . ?
C32_2 C31_2 C34A_2 C62_2 0(3) . . . . ?
C32_2 C31_2 C34B_2 C35B_2 179(3) . . . . ?
C32_2 C31_2 C34B_2 C39B_2 -7(2) . . . . ?
C33_2 C28_2 C29_2 C30_2 0(2) . . . . ?
C33_2 C32_2 C62_2 C34A_2 179(3) . . . . ?
C33_2 C32_2 C62_2 C39A_2 172(4) . . . . ?
C33_2 C32_2 C62_2 C39B_2 177.4(18) . . . . ?
C33_2 C32_2 C62_2 C63_2 56.2(18) . . . . ?
C33_2 C32_2 C62_2 C71_2 -70.3(19) . . . . ?
C34A_2 C31_2 C32_2 C33_2 -180(3) . . . . ?
C34A_2 C31_2 C32_2 C62_2 -1(4) . . . . ?
C34A_2 C35A_2 C36A_2 C37A_2 28(9) . . . . ?
C34A_2 C39A_2 C62_2 C32_2 11(5) . . . . ?
C34A_2 C39A_2 C62_2 C63_2 131(4) . . . . ?
C34A_2 C39A_2 C62_2 C71_2 -112(4) . . . . ?
C35A_2 C34A_2 C39A_2 C38A_2 10(10) . . . . ?
C35A_2 C34A_2 C39A_2 C62_2 175(7) . . . . ?
C35A_2 C36A_2 C37A_2 C38A_2 -22(8) . . . . ?
C35A_2 C36A_2 C37A_2 C40A_2 165(6) . . . . ?
C36A_2 C37A_2 C38A_2 C39A_2 10(8) . . . . ?
C36A_2 C37A_2 C40A_2 C41A_2 -118(24) . . . . ?
C37A_2 C38A_2 C39A_2 C34A_2 -5(10) . . . . ?
C37A_2 C38A_2 C39A_2 C62_2 -162(7) . . . . ?
C37A_2 C40A_2 C41A_2 Si2A_2 164(13) . . . . ?
C38A_2 C37A_2 C40A_2 C41A_2 69(26) . . . . ?
C38A_2 C39A_2 C62_2 C32_2 173(7) . . . . ?
C38A_2 C39A_2 C62_2 C34A_2 162(10) . . . . ?
C38A_2 C39A_2 C62_2 C63_2 -67(8) . . . . ?
C38A_2 C39A_2 C62_2 C71_2 50(9) . . . . ?
C39A_2 C34A_2 C35A_2 C36A_2 -20(9) . . . . ?
C40A_2 C37A_2 C38A_2 C39A_2 -176(6) . . . . ?
C40A_2 C41A_2 Si2A_2 C42A_2 -84(23) . . . . ?
C40A_2 C41A_2 Si2A_2 C43A_2 150(22) . . . . ?
C40A_2 C41A_2 Si2A_2 C44A_2 30(23) . . . . ?
C34B_2 C31_2 C32_2 C33_2 -173.3(16) . . . . ?
C34B_2 C31_2 C32_2 C62_2 6(2) . . . . ?
C34B_2 C35B_2 C36B_2 C37B_2 -1(4) . . . . ?
C34B_2 C39B_2 C62_2 C32_2 -3(3) . . . . ?
C34B_2 C39B_2 C62_2 C63_2 113(2) . . . . ?
C34B_2 C39B_2 C62_2 C71_2 -118(2) . . . . ?
C35B_2 C34B_2 C39B_2 C38B_2 -5(4) . . . . ?
C35B_2 C34B_2 C39B_2 C62_2 -179(3) . . . . ?
C35B_2 C36B_2 C37B_2 C38B_2 -5(4) . . . . ?
C35B_2 C36B_2 C37B_2 C40B_2 -170(2) . . . . ?
C36B_2 C37B_2 C38B_2 C39B_2 6(4) . . . . ?
C37B_2 C38B_2 C39B_2 C34B_2 -1(4) . . . . ?
C37B_2 C38B_2 C39B_2 C62_2 173(3) . . . . ?
C38B_2 C39B_2 C62_2 C32_2 -177(3) . . . . ?
C38B_2 C39B_2 C62_2 C63_2 -61(4) . . . . ?
C38B_2 C39B_2 C62_2 C71_2 68(3) . . . . ?
C39B_2 C34B_2 C35B_2 C36B_2 7(4) . . . . ?
C40B_2 C37B_2 C38B_2 C39B_2 171(3) . . . . ?
C45_2 C13_2 C14_2 C9_2 -177.2(12) . . . . ?
C45_2 C46_2 C47_2 C48_2 177.4(11) . . . . ?
C45_2 C54A_2 C55A_2 C56A_2 -166(5) . . . . ?
C45_2 C54B_2 C55B_2 C56B_2 170(4) . . . . ?
C46_2 C45_2 C54A_2 C55A_2 -54(8) . . . . ?
C46_2 C45_2 C54B_2 C55B_2 -63(6) . . . . ?
C46_2 C47_2 C48_2 C49_2 -176.5(10) . . . . ?
C47_2 C48_2 C49_2 C50_2 177.2(12) . . . . ?
C48_2 C49_2 C50_2 C51_2 174.2(11) . . . . ?
C49_2 C50_2 C51_2 C52_2 178.5(12) . . . . ?
C50_2 C51_2 C52_2 C53_2 177.9(12) . . . . ?
C54A_2 C45_2 C46_2 C47_2 -170(3) . . . . ?
C54A_2 C55A_2 C56A_2 C57A_2 -56(8) . . . . ?
C55A_2 C56A_2 C57A_2 C58A_2 -167(5) . . . . ?
C56A_2 C57A_2 C58A_2 C59A_2 67(6) . . . . ?
C57A_2 C58A_2 C59A_2 C60A_2 60(8) . . . . ?
C58A_2 C59A_2 C60A_2 C61A_2 178(5) . . . . ?
C54B_2 C45_2 C46_2 C47_2 -170(2) . . . . ?
C54B_2 C55B_2 C56B_2 C57B_2 167(4) . . . . ?
C55B_2 C56B_2 C57B_2 C58B_2 -172(3) . . . . ?
C56B_2 C57B_2 C58B_2 C59B_2 -69(4) . . . . ?
C57B_2 C58B_2 C59B_2 C60B_2 -19(8) . . . . ?
C58B_2 C59B_2 C60B_2 C61B_2 -103(6) . . . . ?
C63_2 C64_2 C65_2 C66_2 -179.5(11) . . . . ?
C64_2 C63_2 C62_2 C32_2 62.2(13) . . . . ?
C64_2 C63_2 C62_2 C34A_2 -25.3(19) . . . . ?
C64_2 C63_2 C62_2 C39A_2 -65(3) . . . . ?
C64_2 C63_2 C62_2 C39B_2 -46.2(18) . . . . ?
C64_2 C63_2 C62_2 C71_2 -172.3(10) . . . . ?
C64_2 C65_2 C66_2 C67_2 174.3(12) . . . . ?
C65_2 C66_2 C67_2 C68_2 -176.7(12) . . . . ?
C66_2 C67_2 C68_2 C69_2 179.3(15) . . . . ?
C67_2 C68_2 C69_2 C70_2 178.9(14) . . . . ?
C71_2 C72_2 C73_2 C74_2 167.6(15) . . . . ?
C72_2 C71_2 C62_2 C32_2 66(2) . . . . ?
C72_2 C71_2 C62_2 C34A_2 150.3(17) . . . . ?
C72_2 C71_2 C62_2 C39A_2 -166(3) . . . . ?
C72_2 C71_2 C62_2 C39B_2 170.9(15) . . . . ?
C72_2 C71_2 C62_2 C63_2 -58.7(16) . . . . ?
C72_2 C73_2 C74_2 C75_2 171.1(17) . . . . ?
C73_2 C74_2 C75_2 C76_2 -79(3) . . . . ?
C74_2 C75_2 C76_2 C77_2 -76(3) . . . . ?
C75_2 C76_2 C77_2 C78_2 176.8(18) . . . . ?
C62_2 C32_2 C33_2 C28_2 178.7(12) . . . . ?
C62_2 C34A_2 C35A_2 C36A_2 -12(20) . . . . ?
C62_2 C34A_2 C39A_2 C38A_2 -165(9) . . . . ?
C62_2 C63_2 C64_2 C65_2 175.2(10) . . . . ?
C62_2 C71_2 C72_2 C73_2 175.3(14) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_RFACR01_skp_sni_1093r_0m_a  
;
PROBLEM: The value of the weighted R factor is > 0.45
RESPONSE: The crystal diffracted very weekly beyond 1.3 A resolution, and the ratio of observed/unique reflection is too low of 20%.
The asymmetric unit contains two independent molecules. Each molecule has four long alkyl chains.
Two of the alkyl chains are highly disordered. Further, one end of the parent aromatic skeleton, in one of the molecule,
also disordered over two positions. Furthermore, all terminal trimethyl silyl groups are experiencing high thermal vibrations,
as common for such functional groups.
Thus, the observed high wR2 and the other alerts below are unsurprising for the molecules of this kind having long alkyl chain and terminal trimethylsilyl groups.
;
_vrf_PLAT020_skp_sni_1093r_0m_a  
;
PROBLEM: The value of Rint is greater than 0.12 ......... 0.527 Report
RESPONSE: The crystal diffracted very weekly beyond 1.3 A resolution, and the ratio of observed/unique reflection is too low of 20%.
The asymmetric unit contains two independent molecules. Each molecule has four long alkyl chains.
Two of the alkyl chains are highly disordered. Further, one end of the parent aromatic skeleton, in one of the molecule,
also disordered over two positions. Furthermore, all terminal trimethyl silyl groups are experiencing high thermal vibrations,
as common for such functional groups.
Thus, the observed high wR2 and the other alerts below are unsurprising for the molecules of this kind having long alkyl chain and terminal trimethylsilyl groups.
;
_vrf_PLAT026_skp_sni_1093r_0m_a  
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low .. 16 %
RESPONSE: see above
;
_vrf_PLAT084_skp_sni_1093r_0m_a  
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.60 Report
RESPONSE: see above
;
_vrf_PLAT413_skp_sni_1093r_0m_a  
;
PROBLEM: Short Inter XH3 .. XHn H24C_2 .. H78F_1 .. 1.84 Ang.
RESPONSE: This is due to the corresponding disordered alkly chains.
;
_vrf_RINTA01_skp_sni_1093r_0m_a  
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: RESPONSE: The crystal diffracted very weekly beyond 1.3 A resolution, and the ratio of observed/unique reflection is too low of 20%.
The asymmetric unit contains two independent molecules. Each molecule has four long alkyl chains.
Two of the alkyl chains are highly disordered. Further, one end of the parent aromatic skeleton, in one of the molecule,
also disordered over two positions. Furthermore, all terminal trimethyl silyl groups are experiencing high thermal vibrations,
as common for such functional groups.
Thus, the observed high wR2 and the other alerts below are unsurprising for the molecules of this kind having long alkyl chain and terminal trimethylsilyl groups.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method layering
_exptl_crystal_preparation       ', Luminescent'
