# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_bu1
_audit_block_doi                 10.5517/ccvzf7g
_database_code_depnum_ccdc_archive 'CCDC 803806'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/anie.201007654 2011
_audit_update_record             
;
2010-12-06 deposited with the CCDC.
2015-01-08 downloaded from the CCDC.
;
#TrackingRef 'BU Angewandte 2010.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            'in manuscript 8a'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H52 N4 Si2'
_chemical_formula_weight         645.04

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5919(18)
_cell_length_b                   13.551(3)
_cell_length_c                   18.320(4)
_cell_angle_alpha                89.808(6)
_cell_angle_beta                 87.902(6)
_cell_angle_gamma                81.114(6)
_cell_volume                     1860.9(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    2295
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      25.39

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             696
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9566
_exptl_absorpt_correction_T_max  0.9873
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17400
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         26.52
_reflns_number_total             7634
_reflns_number_gt                5184
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0810P)²+0.4589P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7634
_refine_ls_number_parameters     518
_refine_ls_number_restraints     420
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0649
_refine_ls_wR_factor_ref         0.1716
_refine_ls_wR_factor_gt          0.1530
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si2 Si 0.4643(9) 0.7652(5) 1.0691(4) 0.0533(13) Uani 0.564(5) 1 d PDU A 1
C1 C 0.6851(3) 0.79685(17) 0.60154(12) 0.0332(5) Uani 1 1 d . . .
C2 C 0.7102(3) 0.79135(18) 0.53667(13) 0.0328(5) Uani 1 1 d . . .
C3 C 0.5736(3) 0.78236(19) 0.91008(13) 0.0365(6) Uani 1 1 d . A .
C4 C 0.5385(4) 0.7756(2) 0.97416(13) 0.0419(6) Uani 1 1 d . . .
C11 C 0.6570(3) 0.79837(17) 0.67963(12) 0.0333(6) Uani 1 1 d . A .
C12 C 0.5160(3) 0.75749(18) 0.71015(12) 0.0318(5) Uani 1 1 d . . .
N13 N 0.3971(3) 0.71772(17) 0.66750(11) 0.0394(5) Uani 1 1 d . . .
H13 H 0.414(3) 0.7167(18) 0.6229(14) 0.035(7) Uiso 1 1 d . . .
C14 C 0.2574(3) 0.67402(18) 0.69449(13) 0.0365(6) Uani 1 1 d . . .
N15 N 0.1551(3) 0.63857(15) 0.64995(11) 0.0385(5) Uani 1 1 d . . .
C16 C 0.0160(3) 0.59768(18) 0.68146(14) 0.0389(6) Uani 1 1 d . . .
C17 C -0.1037(4) 0.55958(19) 0.63663(16) 0.0458(7) Uani 1 1 d . . .
H17 H -0.0886 0.5629 0.5850 0.055 Uiso 1 1 calc R . .
C18 C -0.2414(4) 0.5179(2) 0.66685(18) 0.0540(8) Uani 1 1 d . . .
H18 H -0.3207 0.4913 0.6361 0.065 Uiso 1 1 calc R . .
C19 C -0.2670(4) 0.5140(2) 0.74258(18) 0.0573(8) Uani 1 1 d . . .
H19 H -0.3646 0.4857 0.7630 0.069 Uiso 1 1 calc R . .
C20 C -0.1524(4) 0.5508(2) 0.78773(17) 0.0505(7) Uani 1 1 d . . .
H20 H -0.1703 0.5475 0.8392 0.061 Uiso 1 1 calc R . .
C21 C -0.0093(3) 0.59332(18) 0.75816(14) 0.0398(6) Uani 1 1 d . . .
N22 N 0.1048(3) 0.63043(16) 0.80393(11) 0.0408(5) Uani 1 1 d . . .
C23 C 0.2329(3) 0.66975(18) 0.77266(13) 0.0357(6) Uani 1 1 d . . .
N24 N 0.3506(3) 0.70821(18) 0.81449(12) 0.0407(6) Uani 1 1 d . . .
H24 H 0.341(4) 0.709(2) 0.8590(15) 0.051(9) Uiso 1 1 d . . .
C25 C 0.4905(3) 0.75288(18) 0.78723(12) 0.0328(5) Uani 1 1 d . A .
C26 C 0.6048(3) 0.79003(18) 0.83266(12) 0.0340(6) Uani 1 1 d . . .
C27 C 0.7508(3) 0.83398(18) 0.80292(12) 0.0351(6) Uani 1 1 d . A .
C28 C 0.8706(4) 0.8723(2) 0.84767(14) 0.0434(6) Uani 1 1 d . . .
H28 H 0.8548 0.8691 0.8993 0.052 Uiso 1 1 calc R A .
C29 C 1.0081(4) 0.9138(2) 0.81845(15) 0.0509(7) Uani 1 1 d . A .
H29 H 1.0873 0.9397 0.8496 0.061 Uiso 1 1 calc R . .
C30 C 1.0344(4) 0.9189(2) 0.74254(15) 0.0497(7) Uani 1 1 d . . .
H30 H 1.1312 0.9482 0.7225 0.060 Uiso 1 1 calc R A .
C31 C 0.9219(4) 0.88181(19) 0.69748(14) 0.0417(6) Uani 1 1 d . A .
H31 H 0.9415 0.8851 0.6461 0.050 Uiso 1 1 calc R . .
C32 C 0.7773(3) 0.83880(17) 0.72577(12) 0.0334(6) Uani 1 1 d . . .
Si1 Si 0.77034(9) 0.77335(5) 0.43837(3) 0.02933(19) Uani 1 1 d D . .
C41 C 0.6983(4) 0.89449(18) 0.39088(13) 0.0393(6) Uani 1 1 d D . .
H41 H 0.7437 0.8867 0.3390 0.047 Uiso 1 1 calc R . .
C42 C 0.7795(5) 0.9799(2) 0.42459(16) 0.0583(8) Uani 1 1 d D . .
H42A H 0.9097 0.9622 0.4242 0.070 Uiso 1 1 calc R . .
H42B H 0.7335 0.9912 0.4750 0.070 Uiso 1 1 calc R . .
H42C H 0.7473 1.0410 0.3961 0.070 Uiso 1 1 calc R . .
C43 C 0.4953(4) 0.9206(2) 0.39021(17) 0.0604(9) Uani 1 1 d D . .
H43A H 0.4458 0.8657 0.3680 0.072 Uiso 1 1 calc R . .
H43B H 0.4627 0.9817 0.3618 0.072 Uiso 1 1 calc R . .
H43C H 0.4471 0.9313 0.4404 0.072 Uiso 1 1 calc R . .
C44 C 0.6436(3) 0.67463(19) 0.40550(13) 0.0383(6) Uani 1 1 d D . .
H44 H 0.5146 0.7045 0.4082 0.046 Uiso 1 1 calc R . .
C45 C 0.6882(4) 0.6453(2) 0.32581(14) 0.0505(7) Uani 1 1 d D . .
H45A H 0.6743 0.7054 0.2954 0.061 Uiso 1 1 calc R . .
H45B H 0.6072 0.6005 0.3099 0.061 Uiso 1 1 calc R . .
H45C H 0.8116 0.6111 0.3210 0.061 Uiso 1 1 calc R . .
C46 C 0.6621(4) 0.5827(2) 0.45364(14) 0.0489(7) Uani 1 1 d D . .
H46A H 0.6324 0.6028 0.5045 0.059 Uiso 1 1 calc R . .
H46B H 0.7851 0.5478 0.4497 0.059 Uiso 1 1 calc R . .
H46C H 0.5807 0.5381 0.4379 0.059 Uiso 1 1 calc R . .
C47 C 1.0181(3) 0.7319(2) 0.42896(13) 0.0389(6) Uani 1 1 d D . .
H47 H 1.0390 0.6578 0.4358 0.047 Uiso 1 1 calc R . .
C48 C 1.1243(4) 0.7760(3) 0.48698(15) 0.0565(8) Uani 1 1 d D . .
H48A H 1.0775 0.7614 0.5357 0.068 Uiso 1 1 calc R . .
H48B H 1.1129 0.8485 0.4805 0.068 Uiso 1 1 calc R . .
H48C H 1.2503 0.7463 0.4818 0.068 Uiso 1 1 calc R . .
C49 C 1.0927(4) 0.7522(2) 0.35213(14) 0.0518(8) Uani 1 1 d D . .
H49A H 1.0256 0.7226 0.3155 0.062 Uiso 1 1 calc R . .
H49B H 1.2188 0.7225 0.3477 0.062 Uiso 1 1 calc R . .
H49C H 1.0812 0.8244 0.3442 0.062 Uiso 1 1 calc R . .
C51 C 0.4643(9) 0.8881(4) 1.1146(2) 0.0624(18) Uani 0.564(5) 1 d PDU A 1
H51 H 0.3609 0.9338 1.0949 0.075 Uiso 0.564(5) 1 calc PR A 1
C52 C 0.6246(14) 0.9365(8) 1.0973(7) 0.103(4) Uani 0.564(5) 1 d PDU A 1
H52A H 0.6447 0.9388 1.0442 0.124 Uiso 0.564(5) 1 calc PR A 1
H52B H 0.7292 0.8979 1.1193 0.124 Uiso 0.564(5) 1 calc PR A 1
H52C H 0.6051 1.0046 1.1170 0.124 Uiso 0.564(5) 1 calc PR A 1
C53 C 0.4268(19) 0.8836(8) 1.1974(3) 0.168(7) Uani 0.564(5) 1 d PDU A 1
H53A H 0.3203 0.8522 1.2070 0.202 Uiso 0.564(5) 1 calc PR A 1
H53B H 0.4069 0.9514 1.2176 0.202 Uiso 0.564(5) 1 calc PR A 1
H53C H 0.5292 0.8442 1.2204 0.202 Uiso 0.564(5) 1 calc PR A 1
C54 C 0.2271(8) 0.7405(7) 1.0656(4) 0.091(3) Uani 0.282(3) 1 d PDU A 1
H54 H 0.2233 0.6760 1.0397 0.110 Uiso 0.282(3) 1 calc PR A 1
C55 C 0.1182(17) 0.8295(13) 1.0236(8) 0.162(10) Uani 0.564(5) 1 d PDU A 1
H55A H 0.1675 0.8319 0.9735 0.195 Uiso 0.564(5) 1 calc PR A 1
H55B H 0.1260 0.8924 1.0486 0.195 Uiso 0.564(5) 1 calc PR A 1
H55C H -0.0070 0.8199 1.0223 0.195 Uiso 0.564(5) 1 calc PR A 1
C56 C 0.140(2) 0.7383(16) 1.1439(7) 0.106(7) Uani 0.282(3) 1 d PDU A 1
H56A H 0.2054 0.6835 1.1717 0.127 Uiso 0.282(3) 1 calc PR A 1
H56B H 0.0156 0.7283 1.1405 0.127 Uiso 0.282(3) 1 calc PR A 1
H56C H 0.1446 0.8019 1.1686 0.127 Uiso 0.282(3) 1 calc PR A 1
C57 C 0.5978(13) 0.6607(7) 1.1194(6) 0.071(3) Uani 0.564(5) 1 d PDU A 1
H57 H 0.5479 0.6615 1.1707 0.085 Uiso 0.564(5) 1 calc PR A 1
C58 C 0.5799(18) 0.5612(6) 1.0862(6) 0.143(5) Uani 0.564(5) 1 d PDU A 1
H58A H 0.4532 0.5553 1.0837 0.172 Uiso 0.564(5) 1 calc PR A 1
H58B H 0.6395 0.5073 1.1165 0.172 Uiso 0.564(5) 1 calc PR A 1
H58C H 0.6352 0.5564 1.0369 0.172 Uiso 0.564(5) 1 calc PR A 1
C59 C 0.7875(9) 0.6666(6) 1.1226(4) 0.090(2) Uani 0.564(5) 1 d PDU A 1
H59A H 0.8030 0.7292 1.1465 0.107 Uiso 0.564(5) 1 calc PR A 1
H59B H 0.8406 0.6647 1.0729 0.107 Uiso 0.564(5) 1 calc PR A 1
H59C H 0.8466 0.6099 1.1505 0.107 Uiso 0.564(5) 1 calc PR A 1
Si2B Si 0.4788(10) 0.7843(6) 1.0732(4) 0.0417(11) Uani 0.436(5) 1 d PDU A 2
C51B C 0.6199(15) 0.8717(7) 1.1128(4) 0.065(3) Uani 0.436(5) 1 d PDU A 2
H51B H 0.7435 0.8332 1.1118 0.078 Uiso 0.436(5) 1 calc PR A 2
C52B C 0.634(2) 0.9625(11) 1.0672(6) 0.094(5) Uani 0.436(5) 1 d PDU A 2
H52D H 0.6655 0.9423 1.0165 0.112 Uiso 0.436(5) 1 calc PR A 2
H52E H 0.7264 0.9975 1.0862 0.112 Uiso 0.436(5) 1 calc PR A 2
H52F H 0.5192 1.0071 1.0692 0.112 Uiso 0.436(5) 1 calc PR A 2
C53B C 0.579(2) 0.8991(10) 1.1911(5) 0.113(6) Uani 0.436(5) 1 d PDU A 2
H53D H 0.5728 0.8385 1.2197 0.136 Uiso 0.436(5) 1 calc PR A 2
H53E H 0.4650 0.9438 1.1956 0.136 Uiso 0.436(5) 1 calc PR A 2
H53F H 0.6740 0.9331 1.2094 0.136 Uiso 0.436(5) 1 calc PR A 2
C54B C 0.2396(10) 0.8413(11) 1.0861(4) 0.096(4) Uani 0.436(5) 1 d PDU A 2
H54B H 0.2394 0.9151 1.0861 0.115 Uiso 0.436(5) 1 calc PR A 2
C55B C 0.117(2) 0.8222(18) 1.0249(9) 0.145(12) Uani 0.436(5) 1 d PDU A 2
H55D H 0.1690 0.8400 0.9778 0.174 Uiso 0.436(5) 1 calc PR A 2
H55E H -0.0002 0.8629 1.0332 0.174 Uiso 0.436(5) 1 calc PR A 2
H55F H 0.1041 0.7513 1.0245 0.174 Uiso 0.436(5) 1 calc PR A 2
C56B C 0.1561(15) 0.8182(9) 1.1602(5) 0.094(4) Uani 0.436(5) 1 d PDU A 2
H56D H 0.2346 0.8316 1.1991 0.112 Uiso 0.436(5) 1 calc PR A 2
H56E H 0.1405 0.7478 1.1617 0.112 Uiso 0.436(5) 1 calc PR A 2
H56F H 0.0398 0.8605 1.1673 0.112 Uiso 0.436(5) 1 calc PR A 2
C57B C 0.546(2) 0.6557(8) 1.1058(9) 0.105(5) Uani 0.436(5) 1 d PDU A 2
H57B H 0.5313 0.6570 1.1603 0.126 Uiso 0.436(5) 1 calc PR A 2
C58B C 0.4165(19) 0.5891(8) 1.0769(6) 0.116(4) Uani 0.436(5) 1 d PDU A 2
H58D H 0.2940 0.6163 1.0928 0.139 Uiso 0.436(5) 1 calc PR A 2
H58E H 0.4474 0.5212 1.0960 0.139 Uiso 0.436(5) 1 calc PR A 2
H58F H 0.4258 0.5872 1.0234 0.139 Uiso 0.436(5) 1 calc PR A 2
C59B C 0.7327(19) 0.6079(9) 1.0868(12) 0.242(11) Uani 0.436(5) 1 d PDU A 2
H59D H 0.8165 0.6483 1.1066 0.291 Uiso 0.436(5) 1 calc PR A 2
H59E H 0.7500 0.6035 1.0336 0.291 Uiso 0.436(5) 1 calc PR A 2
H59F H 0.7541 0.5407 1.1078 0.291 Uiso 0.436(5) 1 calc PR A 2
Si2C Si 0.4643(9) 0.7652(5) 1.0691(4) 0.048 Uiso 0.00 1 d P A 3
C54C C 0.2271(8) 0.7405(7) 1.0656(4) 0.091(3) Uani 0.282(3) 1 d P A 3
H54C H 0.1740 0.7322 1.1156 0.110 Uiso 0.282(3) 1 calc PR A 3
C55C C 0.1182(17) 0.8295(13) 1.0236(8) 0.064 Uiso 0.00 1 d P A 3
C56C C 0.237(3) 0.6305(15) 1.0122(11) 0.142(7) Uiso 0.282(3) 1 d P A 3
H56G H 0.2326 0.5730 1.0444 0.170 Uiso 0.282(3) 1 calc PR A 3
H56H H 0.3489 0.6200 0.9826 0.170 Uiso 0.282(3) 1 calc PR A 3
H56I H 0.1359 0.6377 0.9799 0.170 Uiso 0.282(3) 1 calc PR A 3


_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
Si2 C4 1.821(8) . ?
Si2 C51 1.864(7) . ?
Si2 C57 1.870(9) . ?
Si2 C54 1.885(8) . ?
C1 C2 1.197(3) . ?
C1 C11 1.438(3) . ?
C2 Si1 1.849(2) . ?
C3 C4 1.201(3) . ?
C3 C26 1.435(3) . ?
C4 Si2B 1.854(8) . ?
C11 C12 1.379(3) . ?
C11 C32 1.437(3) . ?
C12 N13 1.386(3) . ?
C12 C25 1.421(3) . ?
N13 C14 1.369(3) . ?
N13 H13 0.82(2) . ?
C14 N15 1.290(3) . ?
C14 C23 1.440(3) . ?
N15 C16 1.375(3) . ?
C16 C17 1.403(3) . ?
C16 C21 1.414(4) . ?
C17 C18 1.363(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.396(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.371(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.397(4) . ?
C20 H20 0.9500 . ?
C21 N22 1.377(3) . ?
N22 C23 1.294(3) . ?
C23 N24 1.362(3) . ?
N24 C25 1.379(3) . ?
N24 H24 0.82(3) . ?
C25 C26 1.375(3) . ?
C26 C27 1.427(3) . ?
C27 C28 1.405(3) . ?
C27 C32 1.423(3) . ?
C28 C29 1.353(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.401(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.360(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.402(3) . ?
C31 H31 0.9500 . ?
Si1 C41 1.871(3) . ?
Si1 C44 1.877(2) . ?
Si1 C47 1.880(3) . ?
C41 C43 1.528(4) . ?
C41 C42 1.535(4) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C46 1.515(3) . ?
C44 C45 1.526(3) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.534(3) . ?
C47 C49 1.538(3) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C51 C52 1.493(10) . ?
C51 C53 1.536(7) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C56 1.559(11) . ?
C54 C55 1.571(11) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C59 1.458(10) . ?
C57 C58 1.507(10) . ?
C57 H57 1.0000 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
Si2B C57B 1.842(11) . ?
Si2B C54B 1.867(10) . ?
Si2B C51B 1.879(10) . ?
C51B C53B 1.493(10) . ?
C51B C52B 1.499(11) . ?
C51B H51B 1.0000 . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C53B H53D 0.9800 . ?
C53B H53E 0.9800 . ?
C53B H53F 0.9800 . ?
C54B C56B 1.530(9) . ?
C54B C55B 1.530(12) . ?
C54B H54B 1.0000 . ?
C55B H55D 0.9800 . ?
C55B H55E 0.9800 . ?
C55B H55F 0.9800 . ?
C56B H56D 0.9800 . ?
C56B H56E 0.9800 . ?
C56B H56F 0.9800 . ?
C57B C59B 1.496(13) . ?
C57B C58B 1.541(11) . ?
C57B H57B 1.0000 . ?
C58B H58D 0.9800 . ?
C58B H58E 0.9800 . ?
C58B H58F 0.9800 . ?
C59B H59D 0.9800 . ?
C59B H59E 0.9800 . ?
C59B H59F 0.9800 . ?
C56C H56G 0.9800 . ?
C56C H56H 0.9800 . ?
C56C H56I 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 Si2 C51 108.2(4) . . ?
C4 Si2 C57 113.7(5) . . ?
C51 Si2 C57 111.9(5) . . ?
C4 Si2 C54 105.2(4) . . ?
C51 Si2 C54 108.8(5) . . ?
C57 Si2 C54 108.7(5) . . ?
C2 C1 C11 177.3(3) . . ?
C1 C2 Si1 174.0(2) . . ?
C4 C3 C26 176.6(3) . . ?
C3 C4 Si2 174.8(3) . . ?
C3 C4 Si2B 172.1(4) . . ?
Si2 C4 Si2B 9.5(4) . . ?
C12 C11 C32 120.1(2) . . ?
C12 C11 C1 119.3(2) . . ?
C32 C11 C1 120.7(2) . . ?
C11 C12 N13 121.8(2) . . ?
C11 C12 C25 120.6(2) . . ?
N13 C12 C25 117.6(2) . . ?
C14 N13 C12 124.5(2) . . ?
C14 N13 H13 116.9(18) . . ?
C12 N13 H13 118.4(18) . . ?
N15 C14 N13 119.6(2) . . ?
N15 C14 C23 123.0(2) . . ?
N13 C14 C23 117.3(2) . . ?
C14 N15 C16 115.9(2) . . ?
N15 C16 C17 119.4(2) . . ?
N15 C16 C21 121.4(2) . . ?
C17 C16 C21 119.2(3) . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.6(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 120.1(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
N22 C21 C20 119.7(2) . . ?
N22 C21 C16 120.9(2) . . ?
C20 C21 C16 119.4(2) . . ?
C23 N22 C21 116.3(2) . . ?
N22 C23 N24 119.5(2) . . ?
N22 C23 C14 122.4(2) . . ?
N24 C23 C14 118.0(2) . . ?
C23 N24 C25 124.6(2) . . ?
C23 N24 H24 122(2) . . ?
C25 N24 H24 114(2) . . ?
C26 C25 N24 121.5(2) . . ?
C26 C25 C12 120.6(2) . . ?
N24 C25 C12 117.9(2) . . ?
C25 C26 C27 120.3(2) . . ?
C25 C26 C3 118.1(2) . . ?
C27 C26 C3 121.5(2) . . ?
C28 C27 C32 118.7(2) . . ?
C28 C27 C26 121.9(2) . . ?
C32 C27 C26 119.4(2) . . ?
C29 C28 C27 121.0(2) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C30 120.4(3) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C31 C30 C29 120.2(3) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 121.0(2) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C31 C32 C27 118.7(2) . . ?
C31 C32 C11 122.3(2) . . ?
C27 C32 C11 119.0(2) . . ?
C2 Si1 C41 107.94(11) . . ?
C2 Si1 C44 106.33(11) . . ?
C41 Si1 C44 110.56(12) . . ?
C2 Si1 C47 107.96(11) . . ?
C41 Si1 C47 112.27(12) . . ?
C44 Si1 C47 111.50(12) . . ?
C43 C41 C42 110.6(2) . . ?
C43 C41 Si1 111.85(18) . . ?
C42 C41 Si1 111.50(19) . . ?
C43 C41 H41 107.6 . . ?
C42 C41 H41 107.6 . . ?
Si1 C41 H41 107.6 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C46 C44 C45 110.5(2) . . ?
C46 C44 Si1 113.19(17) . . ?
C45 C44 Si1 113.14(18) . . ?
C46 C44 H44 106.5 . . ?
C45 C44 H44 106.5 . . ?
Si1 C44 H44 106.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C49 110.1(2) . . ?
C48 C47 Si1 113.86(18) . . ?
C49 C47 Si1 112.06(18) . . ?
C48 C47 H47 106.8 . . ?
C49 C47 H47 106.8 . . ?
Si1 C47 H47 106.8 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C52 C51 C53 111.3(8) . . ?
C52 C51 Si2 115.1(5) . . ?
C53 C51 Si2 112.3(6) . . ?
C52 C51 H51 105.8 . . ?
C53 C51 H51 105.8 . . ?
Si2 C51 H51 105.8 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C56 C54 C55 107.4(9) . . ?
C56 C54 Si2 111.0(7) . . ?
C55 C54 Si2 107.6(7) . . ?
C56 C54 H54 110.3 . . ?
C55 C54 H54 110.3 . . ?
Si2 C54 H54 110.3 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C59 C57 C58 107.9(9) . . ?
C59 C57 Si2 114.9(7) . . ?
C58 C57 Si2 110.8(6) . . ?
C59 C57 H57 107.7 . . ?
C58 C57 H57 107.7 . . ?
Si2 C57 H57 107.7 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57B Si2B C4 103.4(6) . . ?
C57B Si2B C54B 118.0(8) . . ?
C4 Si2B C54B 109.1(5) . . ?
C57B Si2B C51B 111.1(6) . . ?
C4 Si2B C51B 106.2(5) . . ?
C54B Si2B C51B 108.3(6) . . ?
C53B C51B C52B 111.1(8) . . ?
C53B C51B Si2B 115.5(7) . . ?
C52B C51B Si2B 114.3(8) . . ?
C53B C51B H51B 104.9 . . ?
C52B C51B H51B 104.9 . . ?
Si2B C51B H51B 104.9 . . ?
C51B C52B H52D 109.5 . . ?
C51B C52B H52E 109.5 . . ?
H52D C52B H52E 109.5 . . ?
C51B C52B H52F 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C51B C53B H53D 109.5 . . ?
C51B C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?
C51B C53B H53F 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C56B C54B C55B 110.0(9) . . ?
C56B C54B Si2B 113.7(7) . . ?
C55B C54B Si2B 115.9(10) . . ?
C56B C54B H54B 105.4 . . ?
C55B C54B H54B 105.4 . . ?
Si2B C54B H54B 105.4 . . ?
C54B C55B H55D 109.5 . . ?
C54B C55B H55E 109.5 . . ?
H55D C55B H55E 109.5 . . ?
C54B C55B H55F 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
C54B C56B H56D 109.5 . . ?
C54B C56B H56E 109.5 . . ?
H56D C56B H56E 109.5 . . ?
C54B C56B H56F 109.5 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?
C59B C57B C58B 108.6(10) . . ?
C59B C57B Si2B 116.6(10) . . ?
C58B C57B Si2B 109.0(8) . . ?
C59B C57B H57B 107.4 . . ?
C58B C57B H57B 107.4 . . ?
Si2B C57B H57B 107.4 . . ?
C57B C58B H58D 109.5 . . ?
C57B C58B H58E 109.5 . . ?
H58D C58B H58E 109.5 . . ?
C57B C58B H58F 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 109.5 . . ?
C57B C59B H59D 109.5 . . ?
C57B C59B H59E 109.5 . . ?
H59D C59B H59E 109.5 . . ?
C57B C59B H59F 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
H56G C56C H56H 109.5 . . ?
H56G C56C H56I 109.5 . . ?
H56H C56C H56I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 C1 C2 Si1 -45(7) . . . . ?
C26 C3 C4 Si2 -2(7) . . . . ?
C26 C3 C4 Si2B -93(5) . . . . ?
C51 Si2 C4 C3 -108(3) . . . . ?
C57 Si2 C4 C3 127(4) . . . . ?
C54 Si2 C4 C3 9(4) . . . . ?
C51 Si2 C4 Si2B 16(3) . . . . ?
C57 Si2 C4 Si2B -109(3) . . . . ?
C54 Si2 C4 Si2B 132(3) . . . . ?
C2 C1 C11 C12 -66(6) . . . . ?
C2 C1 C11 C32 111(6) . . . . ?
C32 C11 C12 N13 -180.0(2) . . . . ?
C1 C11 C12 N13 -2.1(4) . . . . ?
C32 C11 C12 C25 -1.4(4) . . . . ?
C1 C11 C12 C25 176.5(2) . . . . ?
C11 C12 N13 C14 178.4(2) . . . . ?
C25 C12 N13 C14 -0.3(4) . . . . ?
C12 N13 C14 N15 -179.5(2) . . . . ?
C12 N13 C14 C23 0.3(4) . . . . ?
N13 C14 N15 C16 -178.8(2) . . . . ?
C23 C14 N15 C16 1.5(4) . . . . ?
C14 N15 C16 C17 178.6(2) . . . . ?
C14 N15 C16 C21 -1.3(3) . . . . ?
N15 C16 C17 C18 179.4(2) . . . . ?
C21 C16 C17 C18 -0.7(4) . . . . ?
C16 C17 C18 C19 1.1(4) . . . . ?
C17 C18 C19 C20 -0.9(4) . . . . ?
C18 C19 C20 C21 0.5(4) . . . . ?
C19 C20 C21 N22 179.8(3) . . . . ?
C19 C20 C21 C16 -0.1(4) . . . . ?
N15 C16 C21 N22 0.2(4) . . . . ?
C17 C16 C21 N22 -179.6(2) . . . . ?
N15 C16 C21 C20 -179.8(2) . . . . ?
C17 C16 C21 C20 0.3(4) . . . . ?
C20 C21 N22 C23 -179.2(2) . . . . ?
C16 C21 N22 C23 0.7(4) . . . . ?
C21 N22 C23 N24 179.8(2) . . . . ?
C21 N22 C23 C14 -0.6(4) . . . . ?
N15 C14 C23 N22 -0.5(4) . . . . ?
N13 C14 C23 N22 179.7(2) . . . . ?
N15 C14 C23 N24 179.0(2) . . . . ?
N13 C14 C23 N24 -0.7(3) . . . . ?
N22 C23 N24 C25 -179.2(2) . . . . ?
C14 C23 N24 C25 1.3(4) . . . . ?
C23 N24 C25 C26 -179.9(2) . . . . ?
C23 N24 C25 C12 -1.3(4) . . . . ?
C11 C12 C25 C26 0.7(4) . . . . ?
N13 C12 C25 C26 179.3(2) . . . . ?
C11 C12 C25 N24 -177.9(2) . . . . ?
N13 C12 C25 N24 0.7(3) . . . . ?
N24 C25 C26 C27 178.7(2) . . . . ?
C12 C25 C26 C27 0.1(4) . . . . ?
N24 C25 C26 C3 -0.8(4) . . . . ?
C12 C25 C26 C3 -179.3(2) . . . . ?
C4 C3 C26 C25 -23(5) . . . . ?
C4 C3 C26 C27 157(5) . . . . ?
C25 C26 C27 C28 -179.8(2) . . . . ?
C3 C26 C27 C28 -0.3(4) . . . . ?
C25 C26 C27 C32 -0.2(4) . . . . ?
C3 C26 C27 C32 179.3(2) . . . . ?
C32 C27 C28 C29 0.5(4) . . . . ?
C26 C27 C28 C29 -179.9(3) . . . . ?
C27 C28 C29 C30 -0.4(4) . . . . ?
C28 C29 C30 C31 -0.1(5) . . . . ?
C29 C30 C31 C32 0.5(4) . . . . ?
C30 C31 C32 C27 -0.4(4) . . . . ?
C30 C31 C32 C11 -179.5(2) . . . . ?
C28 C27 C32 C31 -0.1(4) . . . . ?
C26 C27 C32 C31 -179.7(2) . . . . ?
C28 C27 C32 C11 179.1(2) . . . . ?
C26 C27 C32 C11 -0.5(3) . . . . ?
C12 C11 C32 C31 -179.5(2) . . . . ?
C1 C11 C32 C31 2.6(4) . . . . ?
C12 C11 C32 C27 1.3(3) . . . . ?
C1 C11 C32 C27 -176.5(2) . . . . ?
C1 C2 Si1 C41 -147(2) . . . . ?
C1 C2 Si1 C44 95(2) . . . . ?
C1 C2 Si1 C47 -25(2) . . . . ?
C2 Si1 C41 C43 -68.6(2) . . . . ?
C44 Si1 C41 C43 47.3(2) . . . . ?
C47 Si1 C41 C43 172.50(18) . . . . ?
C2 Si1 C41 C42 55.8(2) . . . . ?
C44 Si1 C41 C42 171.69(18) . . . . ?
C47 Si1 C41 C42 -63.1(2) . . . . ?
C2 Si1 C44 C46 -49.3(2) . . . . ?
C41 Si1 C44 C46 -166.22(19) . . . . ?
C47 Si1 C44 C46 68.1(2) . . . . ?
C2 Si1 C44 C45 -176.02(19) . . . . ?
C41 Si1 C44 C45 67.1(2) . . . . ?
C47 Si1 C44 C45 -58.6(2) . . . . ?
C2 Si1 C47 C48 -32.8(2) . . . . ?
C41 Si1 C47 C48 86.1(2) . . . . ?
C44 Si1 C47 C48 -149.2(2) . . . . ?
C2 Si1 C47 C49 -158.57(18) . . . . ?
C41 Si1 C47 C49 -39.7(2) . . . . ?
C44 Si1 C47 C49 85.0(2) . . . . ?
C4 Si2 C51 C52 -43.9(8) . . . . ?
C57 Si2 C51 C52 82.1(8) . . . . ?
C54 Si2 C51 C52 -157.8(7) . . . . ?
C4 Si2 C51 C53 -172.7(6) . . . . ?
C57 Si2 C51 C53 -46.6(9) . . . . ?
C54 Si2 C51 C53 73.5(8) . . . . ?
C4 Si2 C54 C56 -175.4(9) . . . . ?
C51 Si2 C54 C56 -59.6(10) . . . . ?
C57 Si2 C54 C56 62.5(11) . . . . ?
C4 Si2 C54 C55 -58.2(9) . . . . ?
C51 Si2 C54 C55 57.6(9) . . . . ?
C57 Si2 C54 C55 179.7(9) . . . . ?
C4 Si2 C57 C59 59.6(8) . . . . ?
C51 Si2 C57 C59 -63.4(9) . . . . ?
C54 Si2 C57 C59 176.4(7) . . . . ?
C4 Si2 C57 C58 -63.0(10) . . . . ?
C51 Si2 C57 C58 174.0(8) . . . . ?
C54 Si2 C57 C58 53.8(11) . . . . ?
C3 C4 Si2B C57B -168(2) . . . . ?
Si2 C4 Si2B C57B 45(3) . . . . ?
C3 C4 Si2B C54B 66(3) . . . . ?
Si2 C4 Si2B C54B -81(3) . . . . ?
C3 C4 Si2B C51B -51(3) . . . . ?
Si2 C4 Si2B C51B 162(3) . . . . ?
C57B Si2B C51B C53B -74.8(11) . . . . ?
C4 Si2B C51B C53B 173.4(8) . . . . ?
C54B Si2B C51B C53B 56.3(10) . . . . ?
C57B Si2B C51B C52B 154.3(11) . . . . ?
C4 Si2B C51B C52B 42.5(11) . . . . ?
C54B Si2B C51B C52B -74.6(11) . . . . ?
C57B Si2B C54B C56B 41.2(12) . . . . ?
C4 Si2B C54B C56B 158.7(8) . . . . ?
C51B Si2B C54B C56B -86.1(10) . . . . ?
C57B Si2B C54B C55B -87.8(13) . . . . ?
C4 Si2B C54B C55B 29.7(13) . . . . ?
C51B Si2B C54B C55B 144.9(11) . . . . ?
C4 Si2B C57B C59B 52.4(12) . . . . ?
C54B Si2B C57B C59B 172.9(11) . . . . ?
C51B Si2B C57B C59B -61.2(13) . . . . ?
C4 Si2B C57B C58B -71.0(11) . . . . ?
C54B Si2B C57B C58B 49.5(12) . . . . ?
C51B Si2B C57B C58B 175.5(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        26.52
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.047
####################################################################### 
# 
# 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_bu2
_audit_block_doi                 10.5517/ccvzf9j
_database_code_depnum_ccdc_archive 'CCDC 803808'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/anie.201007654 2011
_audit_update_record             
;
2010-12-06 deposited with the CCDC.
2015-01-08 downloaded from the CCDC.
;
#TrackingRef 'BU Angewandte 2010.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            'in manuscript 9a'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H50 N4 Si2'
_chemical_formula_weight         643.02

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   33.880(6)
_cell_length_b                   15.837(3)
_cell_length_c                   14.074(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.068(4)
_cell_angle_gamma                90.00
_cell_volume                     7435(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    4840
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      26.35

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2768
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9518
_exptl_absorpt_correction_T_max  0.9823
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37357
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.22
_diffrn_reflns_theta_max         27.88
_reflns_number_total             8879
_reflns_number_gt                6132
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0816P)²+5.5898P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8879
_refine_ls_number_parameters     437
_refine_ls_number_restraints     146
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0785
_refine_ls_wR_factor_ref         0.1890
_refine_ls_wR_factor_gt          0.1670
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_restrained_S_all      1.181
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si2 Si 0.08910(2) 0.01548(5) 0.12549(5) 0.0306(2) Uani 1 1 d . . .
C1 C 0.32390(7) -0.06559(16) 0.47172(18) 0.0273(6) Uani 1 1 d . . .
C2 C 0.35679(8) -0.06512(17) 0.5196(2) 0.0322(6) Uani 1 1 d . A .
C3 C 0.16462(7) -0.04082(16) 0.25782(18) 0.0271(5) Uani 1 1 d . . .
C4 C 0.13287(8) -0.02633(18) 0.2084(2) 0.0318(6) Uani 1 1 d . . .
C11 C 0.28421(7) -0.06199(16) 0.41688(17) 0.0253(5) Uani 1 1 d . . .
C12 C 0.26711(7) 0.01890(16) 0.39180(17) 0.0242(5) Uani 1 1 d . . .
N13 N 0.28877(6) 0.08769(14) 0.41908(15) 0.0261(5) Uani 1 1 d . . .
C14 C 0.27086(7) 0.16222(17) 0.39797(17) 0.0262(5) Uani 1 1 d . . .
N15 N 0.29250(6) 0.23195(14) 0.42934(15) 0.0289(5) Uani 1 1 d . . .
C16 C 0.27422(8) 0.30495(17) 0.40890(18) 0.0292(6) Uani 1 1 d . . .
C17 C 0.29499(9) 0.38142(18) 0.4408(2) 0.0350(6) Uani 1 1 d . . .
H17 H 0.3215 0.3790 0.4765 0.042 Uiso 1 1 calc R . .
C18 C 0.27711(9) 0.45650(18) 0.4202(2) 0.0375(7) Uani 1 1 d . . .
H18 H 0.2914 0.5067 0.4411 0.045 Uiso 1 1 calc R . .
C19 C 0.23731(9) 0.46250(19) 0.3679(2) 0.0379(7) Uani 1 1 d . . .
H19 H 0.2254 0.5166 0.3547 0.046 Uiso 1 1 calc R . .
C20 C 0.21616(9) 0.39297(18) 0.3366(2) 0.0351(6) Uani 1 1 d . . .
H20 H 0.1896 0.3983 0.3018 0.042 Uiso 1 1 calc R . .
C21 C 0.23353(8) 0.31093(17) 0.35565(18) 0.0286(6) Uani 1 1 d . . .
N22 N 0.21212(6) 0.24360(14) 0.32423(15) 0.0294(5) Uani 1 1 d . . .
C23 C 0.23038(7) 0.16803(17) 0.34543(17) 0.0261(5) Uani 1 1 d . . .
N24 N 0.20905(6) 0.09973(14) 0.31531(15) 0.0270(5) Uani 1 1 d . . .
C25 C 0.22644(7) 0.02458(16) 0.33904(17) 0.0242(5) Uani 1 1 d . . .
C26 C 0.20418(7) -0.05016(17) 0.31232(17) 0.0255(5) Uani 1 1 d . . .
C27 C 0.22120(7) -0.12940(16) 0.33713(17) 0.0248(5) Uani 1 1 d . . .
C28 C 0.19970(8) -0.20544(18) 0.31150(19) 0.0313(6) Uani 1 1 d . . .
H28 H 0.1729 -0.2026 0.2779 0.038 Uiso 1 1 calc R . .
C29 C 0.21665(8) -0.28177(18) 0.3340(2) 0.0349(6) Uani 1 1 d . . .
H29 H 0.2015 -0.3317 0.3169 0.042 Uiso 1 1 calc R . .
C30 C 0.25685(8) -0.28776(18) 0.3829(2) 0.0332(6) Uani 1 1 d . . .
H30 H 0.2686 -0.3417 0.3973 0.040 Uiso 1 1 calc R . .
C31 C 0.27856(8) -0.21739(17) 0.40921(18) 0.0287(6) Uani 1 1 d . . .
H31 H 0.3054 -0.2226 0.4421 0.034 Uiso 1 1 calc R . .
C32 C 0.26189(7) -0.13545(16) 0.38852(17) 0.0248(5) Uani 1 1 d . . .
Si1 Si 0.40760(2) -0.05071(6) 0.58990(6) 0.0370(2) Uani 1 1 d DU . .
C41 C 0.40667(9) -0.0831(2) 0.7174(2) 0.0483(8) Uani 1 1 d DU A .
H41 H 0.4331 -0.0674 0.7569 0.058 Uiso 1 1 calc R . .
C44 C 0.44050(11) -0.1302(3) 0.5355(3) 0.0466(11) Uani 0.824(8) 1 d PDU A 1
H44 H 0.4311 -0.1880 0.5497 0.056 Uiso 0.824(8) 1 calc PR A 1
C47 C 0.42280(11) 0.0595(2) 0.5708(3) 0.0433(11) Uani 0.824(8) 1 d PDU A 1
H47 H 0.4340 0.0602 0.5097 0.052 Uiso 0.824(8) 1 calc PR A 1
C42 C 0.37404(12) -0.0359(3) 0.7594(3) 0.0734(12) Uani 1 1 d DU . .
H42A H 0.3785 0.0251 0.7561 0.110 Uiso 1 1 calc R A .
H42B H 0.3751 -0.0527 0.8268 0.110 Uiso 1 1 calc R . .
H42C H 0.3477 -0.0500 0.7220 0.110 Uiso 1 1 calc R . .
C43 C 0.40159(14) -0.1774(3) 0.7269(4) 0.0834(14) Uani 1 1 d DU . .
H43A H 0.4230 -0.2067 0.7014 0.125 Uiso 1 1 calc R A .
H43B H 0.3755 -0.1945 0.6903 0.125 Uiso 1 1 calc R . .
H43C H 0.4030 -0.1920 0.7950 0.125 Uiso 1 1 calc R . .
C45 C 0.4363(3) -0.1233(7) 0.4305(6) 0.106(4) Uani 0.824(8) 1 d PDU A 1
H45A H 0.4080 -0.1292 0.4012 0.159 Uiso 0.824(8) 1 calc PR A 1
H45B H 0.4520 -0.1680 0.4064 0.159 Uiso 0.824(8) 1 calc PR A 1
H45C H 0.4462 -0.0681 0.4137 0.159 Uiso 0.824(8) 1 calc PR A 1
C46 C 0.4849(2) -0.1223(8) 0.5883(8) 0.097(5) Uani 0.824(8) 1 d PDU A 1
H46A H 0.4860 -0.1272 0.6581 0.146 Uiso 0.824(8) 1 calc PR A 1
H46B H 0.4957 -0.0673 0.5735 0.146 Uiso 0.824(8) 1 calc PR A 1
H46C H 0.5010 -0.1674 0.5664 0.146 Uiso 0.824(8) 1 calc PR A 1
C48 C 0.4571(2) 0.0896(5) 0.6540(8) 0.081(3) Uani 0.824(8) 1 d PDU A 1
H48A H 0.4792 0.0489 0.6616 0.121 Uiso 0.824(8) 1 calc PR A 1
H48B H 0.4466 0.0936 0.7145 0.121 Uiso 0.824(8) 1 calc PR A 1
H48C H 0.4669 0.1451 0.6377 0.121 Uiso 0.824(8) 1 calc PR A 1
C49 C 0.39111(19) 0.1251(3) 0.5614(5) 0.097(3) Uani 0.824(8) 1 d PDU A 1
H49A H 0.3691 0.1093 0.5095 0.146 Uiso 0.824(8) 1 calc PR A 1
H49B H 0.4023 0.1794 0.5462 0.146 Uiso 0.824(8) 1 calc PR A 1
H49C H 0.3810 0.1297 0.6223 0.146 Uiso 0.824(8) 1 calc PR A 1
C44B C 0.4482(4) -0.0803(13) 0.5291(10) 0.038(5) Uiso 0.176(8) 1 d PDU A 2
H44B H 0.4601 -0.0246 0.5161 0.045 Uiso 0.176(8) 1 calc PR A 2
C47B C 0.4109(4) 0.0716(7) 0.6176(12) 0.038(5) Uiso 0.176(8) 1 d PDU A 2
H47B H 0.4015 0.0780 0.6807 0.045 Uiso 0.176(8) 1 calc PR A 2
C45B C 0.4384(7) -0.1204(14) 0.4284(11) 0.024(5) Uiso 0.176(8) 1 d PDU A 2
H45D H 0.4166 -0.0890 0.3889 0.035 Uiso 0.176(8) 1 calc PR A 2
H45E H 0.4302 -0.1792 0.4343 0.035 Uiso 0.176(8) 1 calc PR A 2
H45F H 0.4622 -0.1185 0.3976 0.035 Uiso 0.176(8) 1 calc PR A 2
C46B C 0.4840(7) -0.128(2) 0.584(2) 0.045(10) Uiso 0.176(8) 1 d PDU A 2
H46D H 0.4917 -0.1038 0.6488 0.068 Uiso 0.176(8) 1 calc PR A 2
H46E H 0.5066 -0.1242 0.5494 0.068 Uiso 0.176(8) 1 calc PR A 2
H46F H 0.4767 -0.1877 0.5900 0.068 Uiso 0.176(8) 1 calc PR A 2
C48B C 0.4544(6) 0.099(2) 0.637(3) 0.064(13) Uiso 0.176(8) 1 d PDU A 2
H48D H 0.4692 0.0660 0.6905 0.096 Uiso 0.176(8) 1 calc PR A 2
H48E H 0.4559 0.1594 0.6551 0.096 Uiso 0.176(8) 1 calc PR A 2
H48F H 0.4662 0.0911 0.5794 0.096 Uiso 0.176(8) 1 calc PR A 2
C49B C 0.38334(8) 0.1233(2) 0.5493(2) 0.029(5) Uiso 0.176(8) 1 d PDU A 2
H49D H 0.3561 0.1010 0.5439 0.043 Uiso 0.176(8) 1 calc PR A 2
H49E H 0.3915 0.1217 0.4859 0.043 Uiso 0.176(8) 1 calc PR A 2
H49F H 0.3840 0.1817 0.5724 0.043 Uiso 0.176(8) 1 calc PR A 2
C51 C 0.05449(8) -0.0744(2) 0.0828(2) 0.0393(7) Uani 1 1 d R . .
H51 H 0.0317 -0.0508 0.0354 0.047 Uiso 1 1 calc R . .
C52 C 0.03666(11) -0.1154(3) 0.1637(3) 0.0651(11) Uani 1 1 d . . .
H52A H 0.0234 -0.0723 0.1969 0.098 Uiso 1 1 calc R . .
H52B H 0.0581 -0.1421 0.2098 0.098 Uiso 1 1 calc R . .
H52C H 0.0170 -0.1583 0.1365 0.098 Uiso 1 1 calc R . .
C53 C 0.07505(11) -0.1416(2) 0.0297(3) 0.0617(10) Uani 1 1 d . . .
H53A H 0.0864 -0.1149 -0.0223 0.093 Uiso 1 1 calc R . .
H53B H 0.0554 -0.1843 0.0024 0.093 Uiso 1 1 calc R . .
H53C H 0.0966 -0.1686 0.0752 0.093 Uiso 1 1 calc R . .
C54 C 0.11031(9) 0.0593(2) 0.0209(2) 0.0406(7) Uani 1 1 d . . .
H54 H 0.1268 0.0128 -0.0001 0.049 Uiso 1 1 calc R . .
C55 C 0.07888(11) 0.0811(3) -0.0675(2) 0.0641(11) Uani 1 1 d . . .
H55A H 0.0607 0.0330 -0.0837 0.096 Uiso 1 1 calc R . .
H55B H 0.0923 0.0937 -0.1222 0.096 Uiso 1 1 calc R . .
H55C H 0.0635 0.1305 -0.0533 0.096 Uiso 1 1 calc R . .
C56 C 0.13913(10) 0.1337(2) 0.0467(3) 0.0577(9) Uani 1 1 d . . .
H56A H 0.1593 0.1188 0.1029 0.087 Uiso 1 1 calc R . .
H56B H 0.1241 0.1833 0.0619 0.087 Uiso 1 1 calc R . .
H56C H 0.1524 0.1465 -0.0081 0.087 Uiso 1 1 calc R . .
C57 C 0.06430(9) 0.0937(2) 0.1965(2) 0.0431(7) Uani 1 1 d . . .
H57 H 0.0542 0.0602 0.2475 0.052 Uiso 1 1 calc R . .
C58 C 0.09261(12) 0.1600(3) 0.2502(3) 0.0703(12) Uani 1 1 d . . .
H58A H 0.1158 0.1318 0.2886 0.105 Uiso 1 1 calc R . .
H58B H 0.0784 0.1927 0.2928 0.105 Uiso 1 1 calc R . .
H58C H 0.1017 0.1979 0.2034 0.105 Uiso 1 1 calc R . .
C59 C 0.02767(12) 0.1351(3) 0.1371(3) 0.0744(13) Uani 1 1 d . . .
H59A H 0.0098 0.0915 0.1040 0.112 Uiso 1 1 calc R . .
H59B H 0.0361 0.1729 0.0892 0.112 Uiso 1 1 calc R . .
H59C H 0.0134 0.1677 0.1797 0.112 Uiso 1 1 calc R . .


_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
Si2 C4 1.842(3) . ?
Si2 C51 1.875(3) . ?
Si2 C54 1.880(3) . ?
Si2 C57 1.880(3) . ?
C1 C2 1.197(3) . ?
C1 C11 1.430(3) . ?
C2 Si1 1.844(3) . ?
C3 C4 1.197(3) . ?
C3 C26 1.431(3) . ?
C11 C32 1.407(4) . ?
C11 C12 1.425(4) . ?
C12 N13 1.332(3) . ?
C12 C25 1.449(3) . ?
N13 C14 1.337(3) . ?
C14 N15 1.356(3) . ?
C14 C23 1.443(3) . ?
N15 C16 1.319(3) . ?
C16 C17 1.433(4) . ?
C16 C21 1.452(4) . ?
C17 C18 1.343(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.422(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.345(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.432(4) . ?
C20 H20 0.9500 . ?
C21 N22 1.322(3) . ?
N22 C23 1.356(3) . ?
C23 N24 1.329(3) . ?
N24 C25 1.344(3) . ?
C25 C26 1.418(4) . ?
C26 C27 1.400(4) . ?
C27 C28 1.421(4) . ?
C27 C32 1.444(3) . ?
C28 C29 1.352(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.418(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.351(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.425(4) . ?
C31 H31 0.9500 . ?
Si1 C44B 1.805(11) . ?
Si1 C47 1.852(4) . ?
Si1 C41 1.872(3) . ?
Si1 C44 1.927(4) . ?
Si1 C47B 1.975(12) . ?
C41 C43 1.512(5) . ?
C41 C42 1.535(5) . ?
C41 H41 1.0000 . ?
C44 C45 1.463(8) . ?
C44 C46 1.562(7) . ?
C44 H44 1.0000 . ?
C47 C49 1.483(6) . ?
C47 C48 1.573(7) . ?
C47 H47 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C44B C46B 1.522(14) . ?
C44B C45B 1.536(13) . ?
C44B H44B 1.0000 . ?
C47B C49B 1.468(11) . ?
C47B C48B 1.516(14) . ?
C47B H47B 1.0000 . ?
C45B H45D 0.9800 . ?
C45B H45E 0.9800 . ?
C45B H45F 0.9800 . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C49B H49D 0.9800 . ?
C49B H49E 0.9800 . ?
C49B H49F 0.9800 . ?
C51 C52 1.524(5) . ?
C51 C53 1.536(5) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.529(4) . ?
C54 C56 1.532(5) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C59 1.519(4) . ?
C57 C58 1.529(5) . ?
C57 H57 1.0000 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 Si2 C51 108.61(13) . . ?
C4 Si2 C54 104.66(13) . . ?
C51 Si2 C54 109.44(14) . . ?
C4 Si2 C57 106.57(13) . . ?
C51 Si2 C57 110.96(14) . . ?
C54 Si2 C57 116.15(15) . . ?
C2 C1 C11 177.0(3) . . ?
C1 C2 Si1 173.1(3) . . ?
C4 C3 C26 173.7(3) . . ?
C3 C4 Si2 168.3(3) . . ?
C32 C11 C12 119.9(2) . . ?
C32 C11 C1 121.9(2) . . ?
C12 C11 C1 118.2(2) . . ?
N13 C12 C11 119.0(2) . . ?
N13 C12 C25 121.6(2) . . ?
C11 C12 C25 119.5(2) . . ?
C12 N13 C14 116.9(2) . . ?
N13 C14 N15 116.6(2) . . ?
N13 C14 C23 121.6(2) . . ?
N15 C14 C23 121.7(2) . . ?
C16 N15 C14 115.9(2) . . ?
N15 C16 C17 119.1(2) . . ?
N15 C16 C21 122.5(2) . . ?
C17 C16 C21 118.4(2) . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 121.5(3) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C20 C19 C18 121.1(3) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C21 120.2(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
N22 C21 C20 119.1(2) . . ?
N22 C21 C16 122.4(2) . . ?
C20 C21 C16 118.5(2) . . ?
C21 N22 C23 115.8(2) . . ?
N24 C23 N22 116.5(2) . . ?
N24 C23 C14 121.8(2) . . ?
N22 C23 C14 121.7(2) . . ?
C23 N24 C25 116.8(2) . . ?
N24 C25 C26 118.9(2) . . ?
N24 C25 C12 121.2(2) . . ?
C26 C25 C12 119.8(2) . . ?
C27 C26 C25 120.4(2) . . ?
C27 C26 C3 122.2(2) . . ?
C25 C26 C3 117.4(2) . . ?
C26 C27 C28 121.7(2) . . ?
C26 C27 C32 120.0(2) . . ?
C28 C27 C32 118.2(2) . . ?
C29 C28 C27 121.4(2) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C30 120.4(3) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C31 C30 C29 120.6(3) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 121.2(2) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C11 C32 C31 121.4(2) . . ?
C11 C32 C27 120.4(2) . . ?
C31 C32 C27 118.2(2) . . ?
C44B Si1 C2 115.6(5) . . ?
C44B Si1 C47 85.5(7) . . ?
C2 Si1 C47 107.21(15) . . ?
C44B Si1 C41 121.7(5) . . ?
C2 Si1 C41 108.07(13) . . ?
C47 Si1 C41 116.65(18) . . ?
C44B Si1 C44 25.8(6) . . ?
C2 Si1 C44 104.87(16) . . ?
C47 Si1 C44 111.30(19) . . ?
C41 Si1 C44 108.06(17) . . ?
C44B Si1 C47B 109.1(7) . . ?
C2 Si1 C47B 104.1(4) . . ?
C47 Si1 C47B 25.5(5) . . ?
C41 Si1 C47B 95.1(5) . . ?
C44 Si1 C47B 134.6(5) . . ?
C43 C41 C42 110.2(3) . . ?
C43 C41 Si1 112.1(3) . . ?
C42 C41 Si1 111.7(2) . . ?
C43 C41 H41 107.5 . . ?
C42 C41 H41 107.5 . . ?
Si1 C41 H41 107.5 . . ?
C45 C44 C46 112.9(6) . . ?
C45 C44 Si1 113.1(5) . . ?
C46 C44 Si1 109.5(5) . . ?
C45 C44 H44 107.0 . . ?
C46 C44 H44 107.0 . . ?
Si1 C44 H44 107.0 . . ?
C49 C47 C48 106.5(5) . . ?
C49 C47 Si1 117.2(3) . . ?
C48 C47 Si1 111.5(4) . . ?
C49 C47 H47 107.1 . . ?
C48 C47 H47 107.1 . . ?
Si1 C47 H47 107.1 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46B C44B C45B 106.8(15) . . ?
C46B C44B Si1 119.6(15) . . ?
C45B C44B Si1 119.0(12) . . ?
C46B C44B H44B 102.9 . . ?
C45B C44B H44B 102.9 . . ?
Si1 C44B H44B 102.9 . . ?
C49B C47B C48B 116.4(17) . . ?
C49B C47B Si1 114.2(8) . . ?
C48B C47B Si1 110.0(15) . . ?
C49B C47B H47B 105.0 . . ?
C48B C47B H47B 105.0 . . ?
Si1 C47B H47B 105.0 . . ?
C44B C45B H45D 109.5 . . ?
C44B C45B H45E 109.5 . . ?
H45D C45B H45E 109.5 . . ?
C44B C45B H45F 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 109.5 . . ?
C44B C46B H46D 109.5 . . ?
C44B C46B H46E 109.5 . . ?
H46D C46B H46E 109.5 . . ?
C44B C46B H46F 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
C47B C48B H48D 109.5 . . ?
C47B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C47B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C47B C49B H49D 109.5 . . ?
C47B C49B H49E 109.5 . . ?
H49D C49B H49E 109.5 . . ?
C47B C49B H49F 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
C52 C51 C53 109.9(3) . . ?
C52 C51 Si2 113.1(2) . . ?
C53 C51 Si2 111.8(2) . . ?
C52 C51 H51 107.3 . . ?
C53 C51 H51 107.3 . . ?
Si2 C51 H51 107.3 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 C56 110.1(3) . . ?
C55 C54 Si2 114.4(2) . . ?
C56 C54 Si2 114.4(2) . . ?
C55 C54 H54 105.7 . . ?
C56 C54 H54 105.7 . . ?
Si2 C54 H54 105.7 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C59 C57 C58 110.9(3) . . ?
C59 C57 Si2 112.9(2) . . ?
C58 C57 Si2 114.5(2) . . ?
C59 C57 H57 105.9 . . ?
C58 C57 H57 105.9 . . ?
Si2 C57 H57 105.9 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 C1 C2 Si1 -42(7) . . . . ?
C26 C3 C4 Si2 -5(4) . . . . ?
C51 Si2 C4 C3 156.9(12) . . . . ?
C54 Si2 C4 C3 40.1(13) . . . . ?
C57 Si2 C4 C3 -83.5(13) . . . . ?
C2 C1 C11 C32 -149(5) . . . . ?
C2 C1 C11 C12 31(6) . . . . ?
C32 C11 C12 N13 -179.8(2) . . . . ?
C1 C11 C12 N13 0.9(4) . . . . ?
C32 C11 C12 C25 1.4(4) . . . . ?
C1 C11 C12 C25 -177.9(2) . . . . ?
C11 C12 N13 C14 -176.9(2) . . . . ?
C25 C12 N13 C14 1.9(3) . . . . ?
C12 N13 C14 N15 177.4(2) . . . . ?
C12 N13 C14 C23 -1.9(4) . . . . ?
N13 C14 N15 C16 -179.2(2) . . . . ?
C23 C14 N15 C16 0.1(4) . . . . ?
C14 N15 C16 C17 179.2(2) . . . . ?
C14 N15 C16 C21 -0.3(4) . . . . ?
N15 C16 C17 C18 179.5(3) . . . . ?
C21 C16 C17 C18 -0.9(4) . . . . ?
C16 C17 C18 C19 0.8(4) . . . . ?
C17 C18 C19 C20 -0.3(4) . . . . ?
C18 C19 C20 C21 0.0(4) . . . . ?
C19 C20 C21 N22 180.0(3) . . . . ?
C19 C20 C21 C16 -0.1(4) . . . . ?
N15 C16 C21 N22 0.1(4) . . . . ?
C17 C16 C21 N22 -179.5(2) . . . . ?
N15 C16 C21 C20 -179.9(2) . . . . ?
C17 C16 C21 C20 0.6(4) . . . . ?
C20 C21 N22 C23 -179.6(2) . . . . ?
C16 C21 N22 C23 0.5(4) . . . . ?
C21 N22 C23 N24 179.2(2) . . . . ?
C21 N22 C23 C14 -0.8(4) . . . . ?
N13 C14 C23 N24 -0.2(4) . . . . ?
N15 C14 C23 N24 -179.5(2) . . . . ?
N13 C14 C23 N22 179.8(2) . . . . ?
N15 C14 C23 N22 0.5(4) . . . . ?
N22 C23 N24 C25 -177.7(2) . . . . ?
C14 C23 N24 C25 2.3(4) . . . . ?
C23 N24 C25 C26 177.2(2) . . . . ?
C23 N24 C25 C12 -2.3(3) . . . . ?
N13 C12 C25 N24 0.2(4) . . . . ?
C11 C12 C25 N24 179.0(2) . . . . ?
N13 C12 C25 C26 -179.2(2) . . . . ?
C11 C12 C25 C26 -0.4(4) . . . . ?
N24 C25 C26 C27 -179.1(2) . . . . ?
C12 C25 C26 C27 0.4(4) . . . . ?
N24 C25 C26 C3 2.4(3) . . . . ?
C12 C25 C26 C3 -178.2(2) . . . . ?
C4 C3 C26 C27 -146(3) . . . . ?
C4 C3 C26 C25 32(3) . . . . ?
C25 C26 C27 C28 180.0(2) . . . . ?
C3 C26 C27 C28 -1.6(4) . . . . ?
C25 C26 C27 C32 -1.2(4) . . . . ?
C3 C26 C27 C32 177.2(2) . . . . ?
C26 C27 C28 C29 178.6(3) . . . . ?
C32 C27 C28 C29 -0.2(4) . . . . ?
C27 C28 C29 C30 -0.9(4) . . . . ?
C28 C29 C30 C31 1.1(4) . . . . ?
C29 C30 C31 C32 -0.2(4) . . . . ?
C12 C11 C32 C31 177.6(2) . . . . ?
C1 C11 C32 C31 -3.1(4) . . . . ?
C12 C11 C32 C27 -2.2(4) . . . . ?
C1 C11 C32 C27 177.1(2) . . . . ?
C30 C31 C32 C11 179.2(2) . . . . ?
C30 C31 C32 C27 -1.0(4) . . . . ?
C26 C27 C32 C11 2.2(4) . . . . ?
C28 C27 C32 C11 -179.0(2) . . . . ?
C26 C27 C32 C31 -177.7(2) . . . . ?
C28 C27 C32 C31 1.1(3) . . . . ?
C1 C2 Si1 C44B -98(2) . . . . ?
C1 C2 Si1 C47 -5(2) . . . . ?
C1 C2 Si1 C41 122(2) . . . . ?
C1 C2 Si1 C44 -123(2) . . . . ?
C1 C2 Si1 C47B 21(2) . . . . ?
C44B Si1 C41 C43 -67.3(8) . . . . ?
C2 Si1 C41 C43 70.0(3) . . . . ?
C47 Si1 C41 C43 -169.2(3) . . . . ?
C44 Si1 C41 C43 -43.0(3) . . . . ?
C47B Si1 C41 C43 176.6(5) . . . . ?
C44B Si1 C41 C42 168.4(8) . . . . ?
C2 Si1 C41 C42 -54.3(3) . . . . ?
C47 Si1 C41 C42 66.5(3) . . . . ?
C44 Si1 C41 C42 -167.2(3) . . . . ?
C47B Si1 C41 C42 52.3(5) . . . . ?
C44B Si1 C44 C45 -66.6(13) . . . . ?
C2 Si1 C44 C45 51.8(6) . . . . ?
C47 Si1 C44 C45 -63.8(6) . . . . ?
C41 Si1 C44 C45 166.9(5) . . . . ?
C47B Si1 C44 C45 -76.2(8) . . . . ?
C44B Si1 C44 C46 60.2(13) . . . . ?
C2 Si1 C44 C46 178.7(5) . . . . ?
C47 Si1 C44 C46 63.1(6) . . . . ?
C41 Si1 C44 C46 -66.2(6) . . . . ?
C47B Si1 C44 C46 50.7(8) . . . . ?
C44B Si1 C47 C49 151.1(6) . . . . ?
C2 Si1 C47 C49 35.7(5) . . . . ?
C41 Si1 C47 C49 -85.6(4) . . . . ?
C44 Si1 C47 C49 149.8(4) . . . . ?
C47B Si1 C47 C49 -51.0(9) . . . . ?
C44B Si1 C47 C48 -86.0(7) . . . . ?
C2 Si1 C47 C48 158.7(5) . . . . ?
C41 Si1 C47 C48 37.4(6) . . . . ?
C44 Si1 C47 C48 -87.2(5) . . . . ?
C47B Si1 C47 C48 72.0(11) . . . . ?
C2 Si1 C44B C46B -138.1(18) . . . . ?
C47 Si1 C44B C46B 115(2) . . . . ?
C41 Si1 C44B C46B -4(2) . . . . ?
C44 Si1 C44B C46B -68(2) . . . . ?
C47B Si1 C44B C46B 105(2) . . . . ?
C2 Si1 C44B C45B -4.2(17) . . . . ?
C47 Si1 C44B C45B -111.1(15) . . . . ?
C41 Si1 C44B C45B 130.2(13) . . . . ?
C44 Si1 C44B C45B 66.2(16) . . . . ?
C47B Si1 C44B C45B -120.9(15) . . . . ?
C44B Si1 C47B C49B 100.1(12) . . . . ?
C2 Si1 C47B C49B -23.7(12) . . . . ?
C47 Si1 C47B C49B 76.8(12) . . . . ?
C41 Si1 C47B C49B -133.8(11) . . . . ?
C44 Si1 C47B C49B 104.5(10) . . . . ?
C44B Si1 C47B C48B -33(2) . . . . ?
C2 Si1 C47B C48B -157(2) . . . . ?
C47 Si1 C47B C48B -56(2) . . . . ?
C41 Si1 C47B C48B 93(2) . . . . ?
C44 Si1 C47B C48B -28(2) . . . . ?
C4 Si2 C51 C52 64.8(3) . . . . ?
C54 Si2 C51 C52 178.5(2) . . . . ?
C57 Si2 C51 C52 -52.0(3) . . . . ?
C4 Si2 C51 C53 -59.8(3) . . . . ?
C54 Si2 C51 C53 53.9(3) . . . . ?
C57 Si2 C51 C53 -176.6(2) . . . . ?
C4 Si2 C54 C55 167.7(3) . . . . ?
C51 Si2 C54 C55 51.5(3) . . . . ?
C57 Si2 C54 C55 -75.1(3) . . . . ?
C4 Si2 C54 C56 -63.9(3) . . . . ?
C51 Si2 C54 C56 179.9(2) . . . . ?
C57 Si2 C54 C56 53.3(3) . . . . ?
C4 Si2 C57 C59 179.1(3) . . . . ?
C51 Si2 C57 C59 -62.8(3) . . . . ?
C54 Si2 C57 C59 63.0(3) . . . . ?
C4 Si2 C57 C58 50.9(3) . . . . ?
C51 Si2 C57 C58 169.0(3) . . . . ?
C54 Si2 C57 C58 -65.2(3) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.88
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.171



####################################################################### 
# 
# 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_bli23
_database_code_depnum_ccdc_archive 'CCDC 1021650'
_audit_update_record             
;
2014-08-28 deposited with the CCDC.
2014-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'DHTA-F2 from solution (room temperature)'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H50 F2 N4 Si2'
_chemical_formula_weight         681.02

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.845(2)
_cell_length_b                   13.5519(13)
_cell_length_c                   16.4737(18)
_cell_angle_alpha                90
_cell_angle_beta                 107.673(3)
_cell_angle_gamma                90
_cell_volume                     4008.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    1561
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      21.62

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_F_000             1456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.129
_shelx_estimated_absorpt_T_min   0.976
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8410
_exptl_absorpt_correction_T_max  0.9702
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22654
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.883
_diffrn_reflns_theta_max         22.986
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.767
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.767
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.767
_reflns_number_total             5564
_reflns_number_gt                2548
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1613P)²+1.7645P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5564
_refine_ls_number_parameters     459
_refine_ls_number_restraints     503
_refine_ls_R_factor_all          0.1598
_refine_ls_R_factor_gt           0.0839
_refine_ls_wR_factor_ref         0.3194
_refine_ls_wR_factor_gt          0.2580
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si -0.36912(10) 0.81406(16) -0.82111(14) 0.1264(8) Uani 1 1 d D U . . .
C1 C -0.2091(3) 0.8705(4) -0.7904(3) 0.0778(14) Uani 1 1 d D U . . .
C2 C -0.2740(3) 0.8576(4) -0.8030(4) 0.0974(17) Uani 1 1 d D U . . .
C41 C -0.4257(6) 0.9161(12) -0.8008(13) 0.242(9) Uani 0.682(18) 1 d D U P A 1
H41 H -0.4214 0.9622 -0.8457 0.291 Uiso 0.682(18) 1 calc R U P A 1
C42 C -0.5091(6) 0.9034(16) -0.8292(18) 0.293(15) Uani 0.682(18) 1 d D U P A 1
H42A H -0.5238 0.8608 -0.8788 0.439 Uiso 0.682(18) 1 calc R U P A 1
H42B H -0.5244 0.8740 -0.7834 0.439 Uiso 0.682(18) 1 calc R U P A 1
H42C H -0.5328 0.9673 -0.8436 0.439 Uiso 0.682(18) 1 calc R U P A 1
C43 C -0.3938(9) 0.9780(18) -0.7269(14) 0.282(13) Uani 0.682(18) 1 d D U P A 1
H43A H -0.3401 0.9805 -0.7149 0.423 Uiso 0.682(18) 1 calc R U P A 1
H43B H -0.4141 1.0441 -0.7383 0.423 Uiso 0.682(18) 1 calc R U P A 1
H43C H -0.4057 0.9509 -0.6782 0.423 Uiso 0.682(18) 1 calc R U P A 1
C44 C -0.3616(6) 0.7003(8) -0.7579(7) 0.248(6) Uani 1 1 d D U . . .
H44 H -0.3394 0.6569 -0.7921 0.298 Uiso 1 1 calc R U . . .
C45 C -0.4324(7) 0.6458(11) -0.7695(11) 0.376(12) Uani 1 1 d D U . . .
H45A H -0.4658 0.6581 -0.8262 0.565 Uiso 1 1 calc R U . . .
H45B H -0.4222 0.5757 -0.7622 0.565 Uiso 1 1 calc R U . . .
H45C H -0.4555 0.6681 -0.7275 0.565 Uiso 1 1 calc R U . . .
C46 C -0.3051(6) 0.6915(10) -0.6782(8) 0.268(7) Uani 1 1 d D U . . .
H46A H -0.2622 0.7304 -0.6792 0.401 Uiso 1 1 calc R U . . .
H46B H -0.3240 0.7152 -0.6332 0.401 Uiso 1 1 calc R U . . .
H46C H -0.2907 0.6228 -0.6679 0.401 Uiso 1 1 calc R U . . .
C47 C -0.4104(4) 0.7843(7) -0.9364(5) 0.160(3) Uani 1 1 d D U . . .
H47 H -0.4613 0.7593 -0.9436 0.192 Uiso 1 1 calc R U . . .
C48 C -0.3699(7) 0.7044(8) -0.9654(7) 0.246(6) Uani 1 1 d D U . . .
H48A H -0.3653 0.6475 -0.9284 0.369 Uiso 1 1 calc R U . . .
H48B H -0.3972 0.6859 -1.0234 0.369 Uiso 1 1 calc R U . . .
H48C H -0.3207 0.7275 -0.9634 0.369 Uiso 1 1 calc R U . . .
C49 C -0.4187(7) 0.8735(8) -0.9918(7) 0.256(6) Uani 1 1 d D U . . .
H49A H -0.4453 0.9244 -0.9715 0.384 Uiso 1 1 calc R U . . .
H49B H -0.3698 0.8978 -0.9900 0.384 Uiso 1 1 calc R U . . .
H49C H -0.4464 0.8563 -1.0500 0.384 Uiso 1 1 calc R U . . .
Si2 Si 0.26788(11) 0.80620(17) -0.60881(17) 0.1478(10) Uani 1 1 d D U . . .
C3 C 0.1055(3) 0.8604(3) -0.6859(3) 0.0723(13) Uani 1 1 d D U . . .
C4 C 0.1703(3) 0.8428(4) -0.6556(4) 0.0891(16) Uani 1 1 d D U . . .
C51 C 0.2692(10) 0.6914(11) -0.5496(15) 0.388(13) Uani 0.831(15) 1 d D U P B 1
H51 H 0.2415 0.6559 -0.6022 0.465 Uiso 0.831(15) 1 calc R U P B 1
C52 C 0.2094(9) 0.6730(13) -0.5107(13) 0.381(15) Uani 0.831(15) 1 d D U P B 1
H52A H 0.1723 0.7249 -0.5273 0.572 Uiso 0.831(15) 1 calc R U P B 1
H52B H 0.1862 0.6098 -0.5301 0.572 Uiso 0.831(15) 1 calc R U P B 1
H52C H 0.2303 0.6721 -0.4492 0.572 Uiso 0.831(15) 1 calc R U P B 1
C53 C 0.3306(12) 0.6229(15) -0.5333(18) 0.491(17) Uani 0.831(15) 1 d D U P B 1
H53A H 0.3651 0.6446 -0.5629 0.737 Uiso 0.831(15) 1 calc R U P B 1
H53B H 0.3560 0.6201 -0.4726 0.737 Uiso 0.831(15) 1 calc R U P B 1
H53C H 0.3119 0.5578 -0.5535 0.737 Uiso 0.831(15) 1 calc R U P B 1
C54 C 0.3002(6) 0.7787(12) -0.7024(8) 0.323(7) Uani 1 1 d D U . . .
H54 H 0.3516 0.7533 -0.6783 0.388 Uiso 1 1 calc R U . . .
C55 C 0.2553(9) 0.6925(12) -0.7535(11) 0.354(9) Uani 1 1 d D U . . .
H55A H 0.2553 0.6380 -0.7154 0.531 Uiso 1 1 calc R U . . .
H55B H 0.2045 0.7136 -0.7811 0.531 Uiso 1 1 calc R U . . .
H55C H 0.2779 0.6714 -0.7964 0.531 Uiso 1 1 calc R U . . .
C56 C 0.3077(10) 0.8708(15) -0.7483(12) 0.482(16) Uani 1 1 d D U . . .
H56A H 0.3373 0.9183 -0.7081 0.723 Uiso 1 1 calc R U . . .
H56B H 0.3321 0.8559 -0.7910 0.723 Uiso 1 1 calc R U . . .
H56C H 0.2587 0.8981 -0.7758 0.723 Uiso 1 1 calc R U . . .
C57 C 0.3173(4) 0.9098(8) -0.5452(8) 0.274(7) Uani 1 1 d D U . . .
H57 H 0.3124 0.9637 -0.5871 0.329 Uiso 1 1 calc R U . . .
C58 C 0.2822(6) 0.9500(8) -0.4834(7) 0.272(7) Uani 1 1 d D U . . .
H58A H 0.2292 0.9581 -0.5109 0.409 Uiso 1 1 calc R U . . .
H58B H 0.2901 0.9047 -0.4358 0.409 Uiso 1 1 calc R U . . .
H58C H 0.3042 1.0134 -0.4628 0.409 Uiso 1 1 calc R U . . .
C59 C 0.4000(5) 0.8939(11) -0.5097(13) 0.445(14) Uani 1 1 d D U . . .
H59A H 0.4188 0.8676 -0.5539 0.667 Uiso 1 1 calc R U . . .
H59B H 0.4242 0.9563 -0.4897 0.667 Uiso 1 1 calc R U . . .
H59C H 0.4101 0.8476 -0.4627 0.667 Uiso 1 1 calc R U . . .
C11 C -0.1291(3) 0.8802(3) -0.7683(3) 0.0657(12) Uani 1 1 d D U . . .
C12 C -0.0889(3) 0.8803(3) -0.6823(3) 0.0590(11) Uani 1 1 d D U . . .
N13 N -0.1246(2) 0.8798(3) -0.6199(2) 0.0727(11) Uani 1 1 d D U . . .
H13 H -0.1731 0.8803 -0.6361 0.087 Uiso 1 1 calc R U . . .
C14 C -0.0881(3) 0.8784(3) -0.5345(3) 0.0621(12) Uani 1 1 d D U . . .
N15 N -0.1264(2) 0.8793(3) -0.4813(2) 0.0728(11) Uani 1 1 d D U . . .
C16 C -0.0863(3) 0.8770(3) -0.3961(3) 0.0726(13) Uani 1 1 d D U . . .
C17 C -0.1231(3) 0.8756(3) -0.3342(3) 0.0874(16) Uani 1 1 d D U . . .
H17 H -0.1754 0.8768 -0.3506 0.105 Uiso 1 1 calc R U . . .
C18 C -0.0838(4) 0.8727(4) -0.2512(4) 0.0993(18) Uani 1 1 d D U . . .
C19 C -0.0064(4) 0.8722(4) -0.2252(3) 0.0943(17) Uani 1 1 d D U . . .
C20 C 0.0316(3) 0.8737(3) -0.2825(3) 0.0811(15) Uani 1 1 d D U . . .
H20 H 0.0840 0.8734 -0.2642 0.097 Uiso 1 1 calc R U . . .
C21 C -0.0078(3) 0.8757(3) -0.3698(3) 0.0688(13) Uani 1 1 d D U . . .
N22 N 0.0316(2) 0.8771(2) -0.4282(2) 0.0679(11) Uani 1 1 d D U . . .
C23 C -0.0084(3) 0.8766(3) -0.5076(3) 0.0582(11) Uani 1 1 d D U . . .
N24 N 0.0267(2) 0.8754(2) -0.5698(2) 0.0671(10) Uani 1 1 d D U . . .
H24 H 0.0751 0.8730 -0.5539 0.080 Uiso 1 1 calc R U . . .
C25 C -0.0110(2) 0.8778(3) -0.6562(3) 0.0574(11) Uani 1 1 d D U . . .
C26 C 0.0273(3) 0.8742(3) -0.7158(3) 0.0607(11) Uani 1 1 d D U . . .
C27 C -0.0130(3) 0.8792(3) -0.8045(3) 0.0654(12) Uani 1 1 d D U . . .
C28 C 0.0243(3) 0.8791(3) -0.8667(3) 0.0779(14) Uani 1 1 d D U . . .
H28 H 0.0766 0.8761 -0.8501 0.093 Uiso 1 1 calc R U . . .
C29 C -0.0156(4) 0.8834(4) -0.9517(4) 0.0932(17) Uani 1 1 d D U . . .
H29 H 0.0098 0.8849 -0.9928 0.112 Uiso 1 1 calc R U . . .
C30 C -0.0923(4) 0.8855(4) -0.9774(3) 0.0947(17) Uani 1 1 d D U . . .
H30 H -0.1190 0.8871 -1.0357 0.114 Uiso 1 1 calc R U . . .
C31 C -0.1292(3) 0.8851(3) -0.9186(3) 0.0813(15) Uani 1 1 d D U . . .
H31 H -0.1816 0.8867 -0.9368 0.098 Uiso 1 1 calc R U . . .
C32 C -0.0910(3) 0.8824(3) -0.8307(3) 0.0659(12) Uani 1 1 d D U . . .
F18 F -0.1185(2) 0.8707(3) -0.1911(2) 0.1346(14) Uani 1 1 d . U . . .
F19 F 0.0292(2) 0.8684(2) -0.14137(18) 0.1259(13) Uani 1 1 d . U . . .
C41B C -0.4099(18) 0.8993(15) -0.759(2) 0.25(2) Uiso 0.318(18) 1 d D . P A 2
H41B H -0.3720 0.9035 -0.7019 0.294 Uiso 0.318(18) 1 calc R U P A 2
C42B C -0.478(2) 0.861(2) -0.741(3) 0.24(2) Uiso 0.318(18) 1 d D . P A 2
H42D H -0.4678 0.7946 -0.7178 0.359 Uiso 0.318(18) 1 calc R U P A 2
H42E H -0.4907 0.9034 -0.7010 0.359 Uiso 0.318(18) 1 calc R U P A 2
H42F H -0.5184 0.8584 -0.7941 0.359 Uiso 0.318(18) 1 calc R U P A 2
C43B C -0.4128(16) 1.0003(15) -0.7952(19) 0.147(12) Uiso 0.318(18) 1 d D . P A
2
H43D H -0.3651 1.0159 -0.8031 0.221 Uiso 0.318(18) 1 calc R U P A 2
H43E H -0.4514 1.0029 -0.8497 0.221 Uiso 0.318(18) 1 calc R U P A 2
H43F H -0.4238 1.0478 -0.7566 0.221 Uiso 0.318(18) 1 calc R U P A 2
C51B C 0.2705(17) 0.6971(15) -0.5402(17) 0.110(17) Uiso 0.169(15) 1 d D . P B 2
H51B H 0.2360 0.7142 -0.5075 0.132 Uiso 0.169(15) 1 calc R U P B 2
C52B C 0.235(3) 0.6110(19) -0.592(3) 0.14(2) Uiso 0.169(15) 1 d D . P B 2
H52D H 0.1884 0.6309 -0.6326 0.209 Uiso 0.169(15) 1 calc R U P B 2
H52E H 0.2681 0.5856 -0.6225 0.209 Uiso 0.169(15) 1 calc R U P B 2
H52F H 0.2262 0.5600 -0.5551 0.209 Uiso 0.169(15) 1 calc R U P B 2
C53B C 0.343(2) 0.682(3) -0.474(3) 0.19(3) Uiso 0.169(15) 1 d D . P B 2
H53D H 0.3595 0.7440 -0.4453 0.287 Uiso 0.169(15) 1 calc R U P B 2
H53E H 0.3372 0.6334 -0.4336 0.287 Uiso 0.169(15) 1 calc R U P B 2
H53F H 0.3791 0.6590 -0.5009 0.287 Uiso 0.169(15) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C2 1.823(6) . ?
Si1 C41 1.838(10) . ?
Si1 C44 1.842(9) . ?
Si1 C41B 1.862(15) . ?
Si1 C47 1.865(7) . ?
C1 C2 1.191(6) . ?
C1 C11 1.446(7) . ?
C41 C43 1.451(13) . ?
C41 C42 1.506(11) . ?
C41 H41 0.9900 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H43C 0.9700 . ?
C44 C46 1.422(10) . ?
C44 C45 1.486(10) . ?
C44 H44 0.9900 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?
C47 C48 1.485(9) . ?
C47 C49 1.494(9) . ?
C47 H47 0.9900 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 H49C 0.9700 . ?
Si2 C57 1.829(8) . ?
Si2 C51 1.832(11) . ?
Si2 C4 1.833(6) . ?
Si2 C51B 1.852(15) . ?
Si2 C54 1.860(10) . ?
C3 C4 1.195(6) . ?
C3 C26 1.417(7) . ?
C51 C53 1.444(12) . ?
C51 C52 1.477(13) . ?
C51 H51 0.9900 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 H52C 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C54 C56 1.488(13) . ?
C54 C55 1.536(12) . ?
C54 H54 0.9900 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 H55C 0.9700 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 H56C 0.9700 . ?
C57 C58 1.477(11) . ?
C57 C59 1.503(10) . ?
C57 H57 0.9900 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 H58C 0.9700 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 H59C 0.9700 . ?
C11 C12 1.389(6) . ?
C11 C32 1.421(6) . ?
C12 N13 1.389(5) . ?
C12 C25 1.400(6) . ?
N13 C14 1.365(5) . ?
N13 H13 0.8700 . ?
C14 N15 1.294(5) . ?
C14 C23 1.431(6) . ?
N15 C16 1.377(6) . ?
C16 C17 1.398(6) . ?
C16 C21 1.410(7) . ?
C17 C18 1.344(7) . ?
C17 H17 0.9400 . ?
C18 F18 1.343(6) . ?
C18 C19 1.389(9) . ?
C19 F19 1.340(6) . ?
C19 C20 1.347(7) . ?
C20 C21 1.405(6) . ?
C20 H20 0.9400 . ?
C21 N22 1.382(5) . ?
N22 C23 1.296(5) . ?
C23 N24 1.378(5) . ?
N24 C25 1.385(5) . ?
N24 H24 0.8700 . ?
C25 C26 1.385(5) . ?
C26 C27 1.429(6) . ?
C27 C32 1.403(6) . ?
C27 C28 1.407(6) . ?
C28 C29 1.375(7) . ?
C28 H28 0.9400 . ?
C29 C30 1.378(8) . ?
C29 H29 0.9400 . ?
C30 C31 1.354(7) . ?
C30 H30 0.9400 . ?
C31 C32 1.407(6) . ?
C31 H31 0.9400 . ?
C41B C42B 1.484(14) . ?
C41B C43B 1.489(15) . ?
C41B H41B 0.9900 . ?
C42B H42D 0.9700 . ?
C42B H42E 0.9700 . ?
C42B H42F 0.9700 . ?
C43B H43D 0.9700 . ?
C43B H43E 0.9700 . ?
C43B H43F 0.9700 . ?
C51B C53B 1.475(15) . ?
C51B C52B 1.479(15) . ?
C51B H51B 0.9900 . ?
C52B H52D 0.9700 . ?
C52B H52E 0.9700 . ?
C52B H52F 0.9700 . ?
C53B H53D 0.9700 . ?
C53B H53E 0.9700 . ?
C53B H53F 0.9700 . ?

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 Si1 C41 108.8(4) . . ?
C2 Si1 C44 105.9(4) . . ?
C41 Si1 C44 118.5(8) . . ?
C2 Si1 C41B 105.0(10) . . ?
C44 Si1 C41B 100.4(10) . . ?
C2 Si1 C47 108.8(3) . . ?
C41 Si1 C47 105.2(6) . . ?
C44 Si1 C47 109.4(5) . . ?
C41B Si1 C47 125.7(12) . . ?
C2 C1 C11 174.6(6) . . ?
C1 C2 Si1 169.6(6) . . ?
C43 C41 C42 117.0(12) . . ?
C43 C41 Si1 118.2(11) . . ?
C42 C41 Si1 117.8(9) . . ?
C43 C41 H41 98.9 . . ?
C42 C41 H41 98.9 . . ?
Si1 C41 H41 98.9 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C46 C44 C45 117.9(9) . . ?
C46 C44 Si1 120.0(7) . . ?
C45 C44 Si1 115.5(8) . . ?
C46 C44 H44 98.6 . . ?
C45 C44 H44 98.6 . . ?
Si1 C44 H44 98.6 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C49 111.2(9) . . ?
C48 C47 Si1 112.9(6) . . ?
C49 C47 Si1 112.4(6) . . ?
C48 C47 H47 106.6 . . ?
C49 C47 H47 106.6 . . ?
Si1 C47 H47 106.6 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C57 Si2 C51 115.1(9) . . ?
C57 Si2 C4 107.7(3) . . ?
C51 Si2 C4 107.6(6) . . ?
C57 Si2 C51B 110.4(10) . . ?
C4 Si2 C51B 108.0(10) . . ?
C57 Si2 C54 113.0(6) . . ?
C51 Si2 C54 108.4(8) . . ?
C4 Si2 C54 104.2(4) . . ?
C51B Si2 C54 113.0(12) . . ?
C4 C3 C26 174.1(5) . . ?
C3 C4 Si2 175.8(5) . . ?
C53 C51 C52 119.0(13) . . ?
C53 C51 Si2 121.7(12) . . ?
C52 C51 Si2 119.0(9) . . ?
C53 C51 H51 91.7 . . ?
C52 C51 H51 91.7 . . ?
Si2 C51 H51 91.7 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C56 C54 C55 118.8(14) . . ?
C56 C54 Si2 111.1(9) . . ?
C55 C54 Si2 110.0(9) . . ?
C56 C54 H54 105.3 . . ?
C55 C54 H54 105.3 . . ?
Si2 C54 H54 105.3 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C59 114.4(11) . . ?
C58 C57 Si2 114.9(8) . . ?
C59 C57 Si2 113.6(8) . . ?
C58 C57 H57 104.1 . . ?
C59 C57 H57 104.1 . . ?
Si2 C57 H57 104.1 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C12 C11 C32 120.0(4) . . ?
C12 C11 C1 117.4(4) . . ?
C32 C11 C1 122.4(4) . . ?
N13 C12 C11 121.3(4) . . ?
N13 C12 C25 118.1(4) . . ?
C11 C12 C25 120.6(4) . . ?
C14 N13 C12 123.8(4) . . ?
C14 N13 H13 118.1 . . ?
C12 N13 H13 118.1 . . ?
N15 C14 N13 119.2(4) . . ?
N15 C14 C23 122.6(4) . . ?
N13 C14 C23 118.3(4) . . ?
C14 N15 C16 116.3(4) . . ?
N15 C16 C17 120.2(5) . . ?
N15 C16 C21 120.9(4) . . ?
C17 C16 C21 118.9(5) . . ?
C18 C17 C16 120.0(6) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
F18 C18 C17 120.6(7) . . ?
F18 C18 C19 118.2(6) . . ?
C17 C18 C19 121.2(5) . . ?
F19 C19 C20 121.1(7) . . ?
F19 C19 C18 117.9(6) . . ?
C20 C19 C18 121.0(5) . . ?
C19 C20 C21 119.3(6) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
N22 C21 C20 119.0(5) . . ?
N22 C21 C16 121.4(4) . . ?
C20 C21 C16 119.6(5) . . ?
C23 N22 C21 115.5(4) . . ?
N22 C23 N24 119.1(4) . . ?
N22 C23 C14 123.2(4) . . ?
N24 C23 C14 117.7(4) . . ?
C23 N24 C25 123.5(4) . . ?
C23 N24 H24 118.2 . . ?
C25 N24 H24 118.2 . . ?
N24 C25 C26 120.9(4) . . ?
N24 C25 C12 118.6(4) . . ?
C26 C25 C12 120.5(4) . . ?
C25 C26 C3 117.9(4) . . ?
C25 C26 C27 119.6(4) . . ?
C3 C26 C27 122.4(4) . . ?
C32 C27 C28 119.0(4) . . ?
C32 C27 C26 119.9(4) . . ?
C28 C27 C26 121.1(5) . . ?
C29 C28 C27 120.2(5) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 120.8(5) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C31 C30 C29 120.0(5) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 121.5(5) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C27 C32 C31 118.6(4) . . ?
C27 C32 C11 119.3(4) . . ?
C31 C32 C11 122.1(5) . . ?
C42B C41B C43B 118(2) . . ?
C42B C41B Si1 114.1(18) . . ?
C43B C41B Si1 108.5(16) . . ?
C42B C41B H41B 104.9 . . ?
C43B C41B H41B 104.9 . . ?
Si1 C41B H41B 104.9 . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C41B C43B H43D 109.5 . . ?
C41B C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C41B C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C53B C51B C52B 118(2) . . ?
C53B C51B Si2 114.0(18) . . ?
C52B C51B Si2 110.7(17) . . ?
C53B C51B H51B 104.2 . . ?
C52B C51B H51B 104.2 . . ?
Si2 C51B H51B 104.2 . . ?
C51B C52B H52D 109.5 . . ?
C51B C52B H52E 109.5 . . ?
H52D C52B H52E 109.5 . . ?
C51B C52B H52F 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C51B C53B H53D 109.5 . . ?
C51B C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?
C51B C53B H53F 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C41_a Si1 C2 C1 162(3) . . . . ?
C44 Si1 C2 C1 34(3) . . . . ?
C41B Si1 C2 C1 140(3) . . . . ?
C47 Si1 C2 C1 -84(3) . . . . ?
C2 Si1 C41 C43 -43(2) . . . . ?
C44 Si1 C41 C43 78(2) . . . . ?
C41B Si1 C41 C43 41(3) . . . . ?
C47 Si1 C41 C43 -159(2) . . . . ?
C2 Si1 C41 C42 167.6(17) . . . . ?
C44 Si1 C41 C42 -71(2) . . . . ?
C41B Si1 C41 C42 -109(3) . . . . ?
C47 Si1 C41 C42 51(2) . . . . ?
C2 Si1 C44 C46 34.8(13) . . . . ?
C41 Si1 C44 C46 -87.7(13) . . . . ?
C41B Si1 C44 C46 -74.3(17) . . . . ?
C47 Si1 C44 C46 151.9(11) . . . . ?
C2 Si1 C44 C45 -174.3(11) . . . . ?
C41 Si1 C44 C45 63.3(13) . . . . ?
C41B Si1 C44 C45 76.7(16) . . . . ?
C47 Si1 C44 C45 -57.2(13) . . . . ?
C2 Si1 C47 C48 61.7(8) . . . . ?
C41 Si1 C47 C48 178.2(9) . . . . ?
C44 Si1 C47 C48 -53.5(9) . . . . ?
C41B Si1 C47 C48 -172.8(11) . . . . ?
C2 Si1 C47 C49 -65.1(8) . . . . ?
C41 Si1 C47 C49 51.4(10) . . . . ?
C44 Si1 C47 C49 179.7(8) . . . . ?
C41B Si1 C47 C49 60.4(13) . . . . ?
C57 Si2 C51 C53 -84(2) . . . . ?
C4 Si2 C51 C53 155(2) . . . . ?
C51B Si2 C51 C53 -109(14) . . . . ?
C54 Si2 C51 C53 43(2) . . . . ?
C57 Si2 C51 C52 90(2) . . . . ?
C4 Si2 C51 C52 -30(2) . . . . ?
C51B Si2 C51 C52 65(13) . . . . ?
C54 Si2 C51 C52 -142.4(19) . . . . ?
C57 Si2 C54 C56 -45.4(13) . . . . ?
C51 Si2 C54 C56 -174.3(13) . . . . ?
C4 Si2 C54 C56 71.3(12) . . . . ?
C51B Si2 C54 C56 -171.7(14) . . . . ?
C57 Si2 C54 C55 -178.9(10) . . . . ?
C51 Si2 C54 C55 52.2(14) . . . . ?
C4 Si2 C54 C55 -62.3(12) . . . . ?
C51B Si2 C54 C55 54.7(15) . . . . ?
C51 Si2 C57 C58 -68.8(11) . . . . ?
C4 Si2 C57 C58 51.3(11) . . . . ?
C51B Si2 C57 C58 -66.5(15) . . . . ?
C54 Si2 C57 C58 165.8(9) . . . . ?
C51 Si2 C57 C59 65.5(14) . . . . ?
C4 Si2 C57 C59 -174.4(12) . . . . ?
C51B Si2 C57 C59 67.9(16) . . . . ?
C54 Si2 C57 C59 -59.8(14) . . . . ?
C32 C11 C12 N13 179.0(4) . . . . ?
C1 C11 C12 N13 -5.5(6) . . . . ?
C32 C11 C12 C25 -3.0(6) . . . . ?
C1 C11 C12 C25 172.5(4) . . . . ?
C11 C12 N13 C14 179.1(4) . . . . ?
C25 C12 N13 C14 1.0(6) . . . . ?
C12 N13 C14 N15 179.1(4) . . . . ?
C12 N13 C14 C23 -0.6(6) . . . . ?
N13 C14 N15 C16 179.4(4) . . . . ?
C23 C14 N15 C16 -0.9(6) . . . . ?
C14 N15 C16 C17 -178.7(4) . . . . ?
C14 N15 C16 C21 1.3(6) . . . . ?
N15 C16 C17 C18 179.6(4) . . . . ?
C21 C16 C17 C18 -0.4(7) . . . . ?
C16 C17 C18 F18 -179.5(4) . . . . ?
C16 C17 C18 C19 0.9(8) . . . . ?
F18 C18 C19 F19 1.0(8) . . . . ?
C17 C18 C19 F19 -179.4(4) . . . . ?
F18 C18 C19 C20 179.7(4) . . . . ?
C17 C18 C19 C20 -0.7(8) . . . . ?
F19 C19 C20 C21 178.7(4) . . . . ?
C18 C19 C20 C21 0.0(7) . . . . ?
C19 C20 C21 N22 -179.9(4) . . . . ?
C19 C20 C21 C16 0.5(6) . . . . ?
N15 C16 C21 N22 0.2(6) . . . . ?
C17 C16 C21 N22 -179.9(4) . . . . ?
N15 C16 C21 C20 179.7(4) . . . . ?
C17 C16 C21 C20 -0.3(6) . . . . ?
C20 C21 N22 C23 178.5(4) . . . . ?
C16 C21 N22 C23 -1.9(6) . . . . ?
C21 N22 C23 N24 -178.4(3) . . . . ?
C21 N22 C23 C14 2.3(6) . . . . ?
N15 C14 C23 N22 -1.0(6) . . . . ?
N13 C14 C23 N22 178.7(4) . . . . ?
N15 C14 C23 N24 179.7(4) . . . . ?
N13 C14 C23 N24 -0.6(6) . . . . ?
N22 C23 N24 C25 -178.0(4) . . . . ?
C14 C23 N24 C25 1.3(6) . . . . ?
C23 N24 C25 C26 -178.6(4) . . . . ?
C23 N24 C25 C12 -0.9(6) . . . . ?
N13 C12 C25 N24 -0.3(6) . . . . ?
C11 C12 C25 N24 -178.4(4) . . . . ?
N13 C12 C25 C26 177.4(4) . . . . ?
C11 C12 C25 C26 -0.7(6) . . . . ?
N24 C25 C26 C3 4.7(6) . . . . ?
C12 C25 C26 C3 -172.9(4) . . . . ?
N24 C25 C26 C27 -178.5(4) . . . . ?
C12 C25 C26 C27 3.8(6) . . . . ?
C25 C26 C27 C32 -3.4(6) . . . . ?
C3 C26 C27 C32 173.3(4) . . . . ?
C25 C26 C27 C28 177.8(4) . . . . ?
C3 C26 C27 C28 -5.6(6) . . . . ?
C32 C27 C28 C29 0.8(6) . . . . ?
C26 C27 C28 C29 179.7(4) . . . . ?
C27 C28 C29 C30 -1.6(7) . . . . ?
C28 C29 C30 C31 1.2(8) . . . . ?
C29 C30 C31 C32 -0.2(8) . . . . ?
C28 C27 C32 C31 0.2(6) . . . . ?
C26 C27 C32 C31 -178.6(4) . . . . ?
C28 C27 C32 C11 178.6(4) . . . . ?
C26 C27 C32 C11 -0.3(6) . . . . ?
C30 C31 C32 C27 -0.5(7) . . . . ?
C30 C31 C32 C11 -178.9(4) . . . . ?
C12 C11 C32 C27 3.4(6) . . . . ?
C1 C11 C32 C27 -171.9(4) . . . . ?
C12 C11 C32 C31 -178.3(4) . . . . ?
C1 C11 C32 C31 6.5(7) . . . . ?
C2 Si1 C41B C42B -162(2) . . . . ?
C41 Si1 C41B C42B 95(4) . . . . ?
C44 Si1 C41B C42B -52(3) . . . . ?
C47 Si1 C41B C42B 71(3) . . . . ?
C2 Si1 C41B C43B 64(3) . . . . ?
C41 Si1 C41B C43B -39.1(19) . . . . ?
C44 Si1 C41B C43B 174(2) . . . . ?
C47 Si1 C41B C43B -63(3) . . . . ?
C57 Si2 C51B C53B -40(3) . . . . ?
C51 Si2 C51B C53B 116(15) . . . . ?
C4 Si2 C51B C53B -158(3) . . . . ?
C54 Si2 C51B C53B 87(3) . . . . ?
C57 Si2 C51B C52B -176(2) . . . . ?
C51 Si2 C51B C52B -20(13) . . . . ?
C4 Si2 C51B C52B 66(3) . . . . ?
C54 Si2 C51B C52B -48(3) . . . . ?

_refine_diff_density_max         0.295
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.043

_shelxl_version_number           2014-3


# start Validation Reply Form
_vrf_THETM01_bli23               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: We had to cut the dataset at a resolution of 0.91 A, 
trying several crystals this was the best achievable resolution. As we 
collected data for a room temperature modification cooling was not an option. 
In order to save independent parameters we made use of the complete symmetry 
of the molecule and implied all possible geometric bond length and angle 
restraints (SHELX SAME command) and rigid bond restraints. 
Furthermore the purpose of the structure determination was not to derive 
detailed atomic coordinates but the general assembly of the molecules in 
the crystal and the orientation of the molecules with respect to the unit cell 
axes. 
;
####################################################################### 
# 
# 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_fap1
_database_code_depnum_ccdc_archive 'CCDC 1021651'
_audit_update_record             
;
2014-08-28 deposited with the CCDC.
2014-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'DHTA-H2 from film'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H52 N4 Si2'
_chemical_formula_weight         645.03

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.7626(9)
_cell_length_b                   29.864(4)
_cell_length_c                   34.922(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.412(3)
_cell_angle_gamma                90
_cell_volume                     8059.8(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    1520
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      18.52

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.063
_exptl_crystal_F_000             2784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.118
_shelx_estimated_absorpt_T_min   0.988
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8213
_exptl_absorpt_correction_T_max  0.9562
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS microsource'
_diffrn_measurement_device_type  'Bruker APEX-II Quazar'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19416
_diffrn_reflns_av_unetI/netI     0.0853
_diffrn_reflns_av_R_equivalents  0.0982
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         0.899
_diffrn_reflns_theta_max         15.862
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.261
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.261
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.261
_reflns_number_total             3813
_reflns_number_gt                1887
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 indeed this structure is of very low quality, especially caused by
 the very low resolution and weak intensity. So I'm not going to comment 
 on every single checkcif alert. We refined the two indepoendent molecules 
 with isotropic thermal parameters for all carbon and nitrogen atoms and 
 geometric restraints that consider the full local symmetry wherever 
 possible. 
 However, the main intention of this experiment was not to determine the 
 molecular structure, but the orientation of the molecules with respect to 
 the crystal axis. This goal could be achieved without any doubt. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3813
_refine_ls_number_parameters     389
_refine_ls_number_restraints     1038
_refine_ls_R_factor_all          0.2405
_refine_ls_R_factor_gt           0.1533
_refine_ls_wR_factor_ref         0.4050
_refine_ls_wR_factor_gt          0.3734
_refine_ls_goodness_of_fit_ref   2.057
_refine_ls_restrained_S_all      2.120
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1_1 Si 0.7101(10) 0.9506(3) 0.4121(2) 0.104(3) Uani 1 1 d D . . . .
Si2_1 Si 1.0633(12) 0.9587(3) 0.0953(2) 0.143(4) Uani 1 1 d D . . . .
C1_1 C 0.841(2) 0.9422(6) 0.3330(5) 0.062(7) Uiso 1 1 d D . . . .
C2_1 C 0.790(2) 0.9444(6) 0.3637(5) 0.073(7) Uiso 1 1 d D . . . .
C3_1 C 0.998(3) 0.9456(6) 0.1787(5) 0.076(8) Uiso 1 1 d D . . . .
C4_1 C 1.029(3) 0.9504(7) 0.1464(5) 0.091(8) Uiso 1 1 d D . . . .
C11_1 C 0.889(2) 0.9405(5) 0.2950(4) 0.046(6) Uiso 1 1 d D . . . .
C12_1 C 0.860(2) 0.9792(5) 0.2732(4) 0.058(7) Uiso 1 1 d D . . . .
N13_1 N 0.7823(18) 1.0172(4) 0.2874(4) 0.075(6) Uiso 1 1 d D . . . .
H13_1 H 0.7501 1.0160 0.3103 0.090 Uiso 1 1 calc R U . . .
C14_1 C 0.754(2) 1.0564(5) 0.2673(5) 0.058(7) Uiso 1 1 d D . . . .
N15_1 N 0.6782(19) 1.0890(5) 0.2835(4) 0.066(6) Uiso 1 1 d D . . . .
C16_1 C 0.653(2) 1.1275(5) 0.2609(5) 0.058(7) Uiso 1 1 d D . . . .
C17_1 C 0.576(2) 1.1652(6) 0.2781(5) 0.085(8) Uiso 1 1 d D . . . .
H17_1 H 0.5428 1.1640 0.3029 0.102 Uiso 1 1 calc R U . . .
C18_1 C 0.555(2) 1.2040(6) 0.2555(5) 0.075(7) Uiso 1 1 d D . . . .
H18_1 H 0.5047 1.2292 0.2656 0.090 Uiso 1 1 calc R U . . .
C19_1 C 0.603(2) 1.2058(6) 0.2203(6) 0.086(8) Uiso 1 1 d D . . . .
H19_1 H 0.5849 1.2323 0.2065 0.103 Uiso 1 1 calc R U . . .
C20_1 C 0.681(3) 1.1698(6) 0.2026(5) 0.092(8) Uiso 1 1 d D . . . .
H20_1 H 0.7154 1.1719 0.1779 0.111 Uiso 1 1 calc R U . . .
C21_1 C 0.704(2) 1.1299(5) 0.2246(5) 0.058(7) Uiso 1 1 d D . . . .
N22_1 N 0.789(2) 1.0941(5) 0.2082(4) 0.080(6) Uiso 1 1 d D . . . .
C23_1 C 0.804(2) 1.0580(5) 0.2294(5) 0.066(7) Uiso 1 1 d D . . . .
N24_1 N 0.8765(18) 1.0203(4) 0.2142(4) 0.066(6) Uiso 1 1 d D . . . .
H24_1 H 0.9072 1.0218 0.1912 0.079 Uiso 1 1 calc R U . . .
C25_1 C 0.902(2) 0.9803(5) 0.2344(4) 0.049(6) Uiso 1 1 d D . . . .
C26_1 C 0.969(2) 0.9426(5) 0.2178(5) 0.056(7) Uiso 1 1 d D . . . .
C27_1 C 1.002(2) 0.9035(5) 0.2410(4) 0.050(7) Uiso 1 1 d D . . . .
C28_1 C 1.077(2) 0.8662(6) 0.2246(5) 0.067(7) Uiso 1 1 d D . . . .
H28_1 H 1.0989 0.8662 0.1989 0.080 Uiso 1 1 calc R U . . .
C29_1 C 1.117(2) 0.8295(6) 0.2475(5) 0.083(8) Uiso 1 1 d D . . . .
H29_1 H 1.1698 0.8049 0.2373 0.099 Uiso 1 1 calc R U . . .
C30_1 C 1.082(2) 0.8285(6) 0.2846(6) 0.082(8) Uiso 1 1 d D . . . .
H30_1 H 1.1069 0.8029 0.2992 0.099 Uiso 1 1 calc R U . . .
C31_1 C 1.009(2) 0.8646(6) 0.3008(5) 0.074(7) Uiso 1 1 d D . . . .
H31_1 H 0.9870 0.8641 0.3265 0.089 Uiso 1 1 calc R U . . .
C32_1 C 0.967(2) 0.9027(5) 0.2778(4) 0.053(7) Uiso 1 1 d D . . . .
C41_1 C 0.559(3) 0.9005(8) 0.4201(7) 0.231(17) Uiso 1 1 d D . . . .
H41_1 H 0.6381 0.8751 0.4181 0.278 Uiso 1 1 calc R U . . .
C42_1 C 0.437(3) 0.8930(10) 0.3881(8) 0.232(17) Uiso 1 1 d D . . . .
H42A_1 H 0.4924 0.8966 0.3648 0.348 Uiso 1 1 calc R U . . .
H42B_1 H 0.3922 0.8632 0.3892 0.348 Uiso 1 1 calc R U . . .
H42C_1 H 0.3445 0.9142 0.3885 0.348 Uiso 1 1 calc R U . . .
C43_1 C 0.526(4) 0.8981(11) 0.4596(7) 0.257(19) Uiso 1 1 d D . . . .
H43A_1 H 0.6301 0.9046 0.4756 0.386 Uiso 1 1 calc R U . . .
H43B_1 H 0.4385 0.9196 0.4644 0.386 Uiso 1 1 calc R U . . .
H43C_1 H 0.4862 0.8686 0.4652 0.386 Uiso 1 1 calc R U . . .
C44_1 C 0.912(3) 0.9498(8) 0.4503(6) 0.205(15) Uiso 1 1 d D . . . .
H44_1 H 0.8684 0.9541 0.4755 0.246 Uiso 1 1 calc R U . . .
C45_1 C 0.984(3) 0.9053(8) 0.4501(8) 0.228(17) Uiso 1 1 d D . . . .
H45A_1 H 0.8961 0.8839 0.4547 0.342 Uiso 1 1 calc R U . . .
H45B_1 H 1.0254 0.8996 0.4255 0.342 Uiso 1 1 calc R U . . .
H45C_1 H 1.0779 0.9030 0.4699 0.342 Uiso 1 1 calc R U . . .
C46_1 C 1.020(3) 0.9880(9) 0.4439(9) 0.238(17) Uiso 1 1 d D . . . .
H46A_1 H 0.9527 1.0150 0.4449 0.357 Uiso 1 1 calc R U . . .
H46B_1 H 1.1150 0.9890 0.4635 0.357 Uiso 1 1 calc R U . . .
H46C_1 H 1.0626 0.9856 0.4191 0.357 Uiso 1 1 calc R U . . .
C47_1 C 0.598(4) 1.0080(7) 0.4146(7) 0.229(17) Uiso 1 1 d D . . . .
H47_1 H 0.7022 1.0263 0.4133 0.275 Uiso 1 1 calc R U . . .
C48_1 C 0.568(4) 1.0202(9) 0.4525(7) 0.250(18) Uiso 1 1 d D . . . .
H48A_1 H 0.6477 1.0045 0.4705 0.375 Uiso 1 1 calc R U . . .
H48B_1 H 0.5841 1.0518 0.4558 0.375 Uiso 1 1 calc R U . . .
H48C_1 H 0.4516 1.0124 0.4571 0.375 Uiso 1 1 calc R U . . .
C49_1 C 0.511(4) 1.0230(9) 0.3801(8) 0.252(18) Uiso 1 1 d D . . . .
H49A_1 H 0.5595 1.0090 0.3589 0.378 Uiso 1 1 calc R U . . .
H49B_1 H 0.3905 1.0155 0.3795 0.378 Uiso 1 1 calc R U . . .
H49C_1 H 0.5230 1.0549 0.3783 0.378 Uiso 1 1 calc R U . . .
C51_1 C 0.888(3) 0.9225(9) 0.0650(8) 0.29(2) Uiso 1 1 d D . . . .
H51_1 H 0.7764 0.9304 0.0743 0.354 Uiso 1 1 calc R U . . .
C52_1 C 0.922(5) 0.8778(9) 0.0768(11) 0.37(3) Uiso 1 1 d D . . . .
H52A_1 H 0.9235 0.8758 0.1042 0.561 Uiso 1 1 calc R U . . .
H52B_1 H 0.8330 0.8585 0.0650 0.561 Uiso 1 1 calc R U . . .
H52C_1 H 1.0320 0.8686 0.0691 0.561 Uiso 1 1 calc R U . . .
C53_1 C 0.877(7) 0.9361(16) 0.0259(9) 0.61(6) Uiso 1 1 d D . . . .
H53A_1 H 0.8531 0.9677 0.0242 0.921 Uiso 1 1 calc R U . . .
H53B_1 H 0.9849 0.9301 0.0156 0.921 Uiso 1 1 calc R U . . .
H53C_1 H 0.7859 0.9199 0.0115 0.921 Uiso 1 1 calc R U . . .
C54_1 C 1.009(4) 1.0222(7) 0.0832(8) 0.31(2) Uiso 1 1 d D . . . .
H54_1 H 1.0483 1.0282 0.0578 0.378 Uiso 1 1 calc R U . . .
C55_1 C 1.109(5) 1.0500(9) 0.1098(12) 0.38(3) Uiso 1 1 d D . . . .
H55A_1 H 1.2300 1.0434 0.1090 0.570 Uiso 1 1 calc R U . . .
H55B_1 H 1.0887 1.0809 0.1032 0.570 Uiso 1 1 calc R U . . .
H55C_1 H 1.0772 1.0446 0.1353 0.570 Uiso 1 1 calc R U . . .
C56_1 C 0.825(4) 1.0261(13) 0.0793(14) 0.48(4) Uiso 1 1 d D . . . .
H56A_1 H 0.7773 1.0052 0.0604 0.724 Uiso 1 1 calc R U . . .
H56B_1 H 0.7817 1.0197 0.1036 0.724 Uiso 1 1 calc R U . . .
H56C_1 H 0.7932 1.0560 0.0715 0.724 Uiso 1 1 calc R U . . .
C57_1 C 1.291(3) 0.9446(11) 0.0810(10) 0.72(7) Uiso 1 1 d D . . . .
H57_1 H 1.2715 0.9270 0.0573 0.868 Uiso 1 1 calc R U . . .
C58_1 C 1.366(5) 0.9857(16) 0.0695(18) 0.69(6) Uiso 1 1 d D . . . .
H58A_1 H 1.2872 1.0005 0.0509 1.039 Uiso 1 1 calc R U . . .
H58B_1 H 1.3900 1.0047 0.0915 1.039 Uiso 1 1 calc R U . . .
H58C_1 H 1.4723 0.9795 0.0584 1.039 Uiso 1 1 calc R U . . .
C59_1 C 1.377(4) 0.9154(13) 0.1081(12) 0.39(3) Uiso 1 1 d D . . . .
H59A_1 H 1.3049 0.8899 0.1117 0.589 Uiso 1 1 calc R U . . .
H59B_1 H 1.4837 0.9055 0.0990 0.589 Uiso 1 1 calc R U . . .
H59C_1 H 1.4014 0.9308 0.1322 0.589 Uiso 1 1 calc R U . . .
Si1_2 Si -0.0248(12) 1.1981(4) 0.3953(3) 0.166(4) Uani 1 1 d D . . . .
Si2_2 Si 0.3267(9) 1.2070(2) 0.0786(2) 0.095(3) Uani 1 1 d D . . . .
C1_2 C 0.019(2) 1.2030(6) 0.3103(5) 0.061(7) Uiso 1 1 d D . . . .
C2_2 C -0.005(3) 1.2002(6) 0.3429(5) 0.075(8) Uiso 1 1 d D . . . .
C3_2 C 0.179(2) 1.2063(6) 0.1564(5) 0.074(7) Uiso 1 1 d D . . . .
C4_2 C 0.237(2) 1.2053(6) 0.1262(5) 0.069(7) Uiso 1 1 d D . . . .
C11_2 C 0.046(2) 1.2062(5) 0.2706(5) 0.063(7) Uiso 1 1 d D . . . .
C12_2 C 0.110(2) 1.1676(5) 0.2546(4) 0.062(7) Uiso 1 1 d D . . . .
N13_2 N 0.1402(18) 1.1280(4) 0.2753(4) 0.066(6) Uiso 1 1 d D . . . .
H13_2 H 0.1120 1.1271 0.2985 0.079 Uiso 1 1 calc R U . . .
C14_2 C 0.212(2) 1.0905(5) 0.2608(5) 0.059(7) Uiso 1 1 d D . . . .
N15_2 N 0.2291(19) 1.0544(5) 0.2817(4) 0.068(6) Uiso 1 1 d D . . . .
C16_2 C 0.304(2) 1.0175(5) 0.2650(5) 0.075(8) Uiso 1 1 d D . . . .
C17_2 C 0.329(2) 0.9779(6) 0.2881(5) 0.088(8) Uiso 1 1 d D . . . .
H17_2 H 0.2947 0.9759 0.3128 0.105 Uiso 1 1 calc R U . . .
C18_2 C 0.409(2) 0.9427(6) 0.2704(6) 0.087(8) Uiso 1 1 d D . . . .
H18_2 H 0.4263 0.9159 0.2839 0.104 Uiso 1 1 calc R U . . .
C19_2 C 0.461(2) 0.9453(6) 0.2355(6) 0.087(8) Uiso 1 1 d D . . . .
H19_2 H 0.5129 0.9202 0.2259 0.105 Uiso 1 1 calc R U . . .
C20_2 C 0.442(2) 0.9831(6) 0.2122(5) 0.084(8) Uiso 1 1 d D . . . .
H20_2 H 0.4822 0.9843 0.1879 0.101 Uiso 1 1 calc R U . . .
C21_2 C 0.357(2) 1.0198(5) 0.2286(5) 0.064(7) Uiso 1 1 d D . . . .
N22_2 N 0.3346(19) 1.0590(5) 0.2069(4) 0.069(6) Uiso 1 1 d D . . . .
C23_2 C 0.265(2) 1.0923(5) 0.2229(5) 0.062(7) Uiso 1 1 d D . . . .
N24_2 N 0.2340(17) 1.1309(4) 0.2025(4) 0.065(5) Uiso 1 1 d D . . . .
H24_2 H 0.2653 1.1317 0.1796 0.078 Uiso 1 1 calc R U . . .
C25_2 C 0.156(2) 1.1688(5) 0.2159(4) 0.066(7) Uiso 1 1 d D . . . .
C26_2 C 0.122(2) 1.2071(5) 0.1940(4) 0.055(7) Uiso 1 1 d D . . . .
C27_2 C 0.042(2) 1.2450(5) 0.2106(5) 0.055(7) Uiso 1 1 d D . . . .
C28_2 C -0.001(2) 1.2827(6) 0.1869(5) 0.081(8) Uiso 1 1 d D . . . .
H28_2 H 0.0230 1.2832 0.1613 0.097 Uiso 1 1 calc R U . . .
C29_2 C -0.079(2) 1.3184(6) 0.2027(5) 0.077(8) Uiso 1 1 d D . . . .
H29_2 H -0.1092 1.3435 0.1878 0.092 Uiso 1 1 calc R U . . .
C30_2 C -0.112(3) 1.3173(6) 0.2398(6) 0.088(8) Uiso 1 1 d D . . . .
H30_2 H -0.1686 1.3416 0.2497 0.106 Uiso 1 1 calc R U . . .
C31_2 C -0.067(2) 1.2821(6) 0.2638(5) 0.079(8) Uiso 1 1 d D . . . .
H31_2 H -0.0846 1.2829 0.2898 0.094 Uiso 1 1 calc R U . . .
C32_2 C 0.007(2) 1.2446(5) 0.2473(4) 0.050(7) Uiso 1 1 d D . . . .
C41_2 C -0.264(3) 1.1949(13) 0.4064(13) 1.25(16) Uiso 1 1 d D . . . .
H41_2 H -0.2484 1.2033 0.4336 1.497 Uiso 1 1 calc R U . . .
C42_2 C -0.306(6) 1.1500(15) 0.4107(19) 0.65(6) Uiso 1 1 d D . . . .
H42A_2 H -0.2078 1.1343 0.4229 0.975 Uiso 1 1 calc R U . . .
H42B_2 H -0.4012 1.1476 0.4262 0.975 Uiso 1 1 calc R U . . .
H42C_2 H -0.3379 1.1371 0.3858 0.975 Uiso 1 1 calc R U . . .
C43_2 C -0.343(5) 1.2347(16) 0.3915(16) 0.53(4) Uiso 1 1 d D . . . .
H43A_2 H -0.2614 1.2589 0.3948 0.790 Uiso 1 1 calc R U . . .
H43B_2 H -0.3785 1.2308 0.3647 0.790 Uiso 1 1 calc R U . . .
H43C_2 H -0.4417 1.2413 0.4050 0.790 Uiso 1 1 calc R U . . .
C44_2 C 0.064(5) 1.2541(9) 0.4192(9) 0.37(3) Uiso 1 1 d D . . . .
H44_2 H 0.0606 1.2502 0.4469 0.444 Uiso 1 1 calc R U . . .
C45_2 C 0.239(4) 1.2581(12) 0.4132(13) 0.39(3) Uiso 1 1 d D . . . .
H45A_2 H 0.3009 1.2322 0.4234 0.579 Uiso 1 1 calc R U . . .
H45B_2 H 0.2505 1.2603 0.3861 0.579 Uiso 1 1 calc R U . . .
H45C_2 H 0.2863 1.2845 0.4259 0.579 Uiso 1 1 calc R U . . .
C46_2 C -0.066(7) 1.2865(11) 0.408(2) 0.75(8) Uiso 1 1 d D . . . .
H46A_2 H -0.1755 1.2764 0.4148 1.131 Uiso 1 1 calc R U . . .
H46B_2 H -0.0366 1.3145 0.4200 1.131 Uiso 1 1 calc R U . . .
H46C_2 H -0.0724 1.2903 0.3802 1.131 Uiso 1 1 calc R U . . .
C47_2 C 0.117(5) 1.1484(10) 0.4157(10) 0.52(5) Uiso 1 1 d D . . . .
H47_2 H 0.2129 1.1502 0.3994 0.628 Uiso 1 1 calc R U . . .
C48_2 C 0.203(9) 1.161(2) 0.4513(16) 0.83(9) Uiso 1 1 d D . . . .
H48A_2 H 0.2380 1.1920 0.4500 1.244 Uiso 1 1 calc R U . . .
H48B_2 H 0.1267 1.1578 0.4711 1.244 Uiso 1 1 calc R U . . .
H48C_2 H 0.3036 1.1428 0.4569 1.244 Uiso 1 1 calc R U . . .
C49_2 C 0.043(9) 1.1074(10) 0.4031(18) 0.67(6) Uiso 1 1 d D . . . .
H49A_2 H -0.0057 1.1102 0.3769 0.999 Uiso 1 1 calc R U . . .
H49B_2 H 0.1299 1.0845 0.4049 0.999 Uiso 1 1 calc R U . . .
H49C_2 H -0.0470 1.0995 0.4190 0.999 Uiso 1 1 calc R U . . .
C51_2 C 0.141(2) 1.2181(7) 0.0381(6) 0.149(11) Uiso 1 1 d D . . . .
H51_2 H 0.1931 1.2176 0.0137 0.179 Uiso 1 1 calc R U . . .
C52_2 C 0.079(4) 1.2624(8) 0.0430(9) 0.250(18) Uiso 1 1 d D . . . .
H52A_2 H 0.1733 1.2831 0.0433 0.375 Uiso 1 1 calc R U . . .
H52B_2 H -0.0065 1.2696 0.0222 0.375 Uiso 1 1 calc R U . . .
H52C_2 H 0.0275 1.2643 0.0670 0.375 Uiso 1 1 calc R U . . .
C53_2 C 0.019(3) 1.1818(8) 0.0370(8) 0.212(15) Uiso 1 1 d D . . . .
H53A_2 H 0.0780 1.1540 0.0336 0.318 Uiso 1 1 calc R U . . .
H53B_2 H -0.0343 1.1809 0.0607 0.318 Uiso 1 1 calc R U . . .
H53C_2 H -0.0682 1.1862 0.0160 0.318 Uiso 1 1 calc R U . . .
C54_2 C 0.490(3) 1.2555(8) 0.0799(7) 0.194(14) Uiso 1 1 d D . . . .
H54_2 H 0.5860 1.2339 0.0822 0.233 Uiso 1 1 calc R U . . .
C55_2 C 0.545(4) 1.2726(10) 0.1160(8) 0.30(2) Uiso 1 1 d D . . . .
H55A_2 H 0.4894 1.2565 0.1352 0.451 Uiso 1 1 calc R U . . .
H55B_2 H 0.6680 1.2693 0.1207 0.451 Uiso 1 1 calc R U . . .
H55C_2 H 0.5146 1.3037 0.1169 0.451 Uiso 1 1 calc R U . . .
C56_2 C 0.535(5) 1.2680(13) 0.0436(9) 0.38(3) Uiso 1 1 d D . . . .
H56A_2 H 0.4748 1.2495 0.0243 0.577 Uiso 1 1 calc R U . . .
H56B_2 H 0.5045 1.2988 0.0389 0.577 Uiso 1 1 calc R U . . .
H56C_2 H 0.6578 1.2645 0.0427 0.577 Uiso 1 1 calc R U . . .
C57_2 C 0.426(3) 1.1493(7) 0.0685(6) 0.241(18) Uiso 1 1 d D . . . .
H57_2 H 0.3239 1.1300 0.0657 0.290 Uiso 1 1 calc R U . . .
C58_2 C 0.485(4) 1.1470(8) 0.0311(7) 0.215(16) Uiso 1 1 d D . . . .
H58A_2 H 0.4015 1.1612 0.0129 0.323 Uiso 1 1 calc R U . . .
H58B_2 H 0.5939 1.1622 0.0311 0.323 Uiso 1 1 calc R U . . .
H58C_2 H 0.4983 1.1163 0.0240 0.323 Uiso 1 1 calc R U . . .
C59_2 C 0.519(4) 1.1315(9) 0.1022(7) 0.235(17) Uiso 1 1 d D . . . .
H59A_2 H 0.4547 1.1370 0.1239 0.353 Uiso 1 1 calc R U . . .
H59B_2 H 0.5342 1.0999 0.0991 0.353 Uiso 1 1 calc R U . . .
H59C_2 H 0.6298 1.1458 0.1063 0.353 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1_1 C2_1 1.863(15) . ?
Si1_1 C47_1 1.928(17) . ?
Si1_1 C41_1 1.937(17) . ?
Si1_1 C44_1 1.958(17) . ?
Si2_1 C4_1 1.849(16) . ?
Si2_1 C57_1 1.930(18) . ?
Si2_1 C51_1 1.969(18) . ?
Si2_1 C54_1 1.979(18) . ?
C1_1 C2_1 1.182(15) . ?
C1_1 C11_1 1.412(15) . ?
C3_1 C4_1 1.180(15) . ?
C3_1 C26_1 1.408(15) . ?
C11_1 C12_1 1.390(14) . ?
C11_1 C32_1 1.438(14) . ?
C12_1 N13_1 1.398(13) . ?
C12_1 C25_1 1.425(18) . ?
N13_1 C14_1 1.372(13) . ?
N13_1 H13_1 0.8600 . ?
C14_1 N15_1 1.297(13) . ?
C14_1 C23_1 1.413(18) . ?
N15_1 C16_1 1.399(14) . ?
C16_1 C21_1 1.367(18) . ?
C16_1 C17_1 1.429(15) . ?
C17_1 C18_1 1.404(15) . ?
C17_1 H17_1 0.9300 . ?
C18_1 C19_1 1.321(19) . ?
C18_1 H18_1 0.9300 . ?
C19_1 C20_1 1.404(15) . ?
C19_1 H19_1 0.9300 . ?
C20_1 C21_1 1.418(15) . ?
C20_1 H20_1 0.9300 . ?
C21_1 N22_1 1.405(14) . ?
N22_1 C23_1 1.306(14) . ?
C23_1 N24_1 1.387(13) . ?
N24_1 C25_1 1.393(13) . ?
N24_1 H24_1 0.8600 . ?
C25_1 C26_1 1.391(14) . ?
C26_1 C27_1 1.430(14) . ?
C27_1 C32_1 1.340(17) . ?
C27_1 C28_1 1.403(14) . ?
C28_1 C29_1 1.374(15) . ?
C28_1 H28_1 0.9300 . ?
C29_1 C30_1 1.348(19) . ?
C29_1 H29_1 0.9300 . ?
C30_1 C31_1 1.364(15) . ?
C30_1 H30_1 0.9300 . ?
C31_1 C32_1 1.413(14) . ?
C31_1 H31_1 0.9300 . ?
C41_1 C42_1 1.413(16) . ?
C41_1 C43_1 1.430(16) . ?
C41_1 H41_1 0.9800 . ?
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 C45_1 1.442(16) . ?
C44_1 C46_1 1.445(16) . ?
C44_1 H44_1 0.9800 . ?
C45_1 H45A_1 0.9600 . ?
C45_1 H45B_1 0.9600 . ?
C45_1 H45C_1 0.9600 . ?
C46_1 H46A_1 0.9600 . ?
C46_1 H46B_1 0.9600 . ?
C46_1 H46C_1 0.9600 . ?
C47_1 C49_1 1.399(15) . ?
C47_1 C48_1 1.412(16) . ?
C47_1 H47_1 0.9800 . ?
C48_1 H48A_1 0.9600 . ?
C48_1 H48B_1 0.9600 . ?
C48_1 H48C_1 0.9600 . ?
C49_1 H49A_1 0.9600 . ?
C49_1 H49B_1 0.9600 . ?
C49_1 H49C_1 0.9600 . ?
C51_1 C52_1 1.416(17) . ?
C51_1 C53_1 1.418(17) . ?
C51_1 H51_1 0.9800 . ?
C52_1 H52A_1 0.9600 . ?
C52_1 H52B_1 0.9600 . ?
C52_1 H52C_1 0.9600 . ?
C53_1 H53A_1 0.9600 . ?
C53_1 H53B_1 0.9600 . ?
C53_1 H53C_1 0.9600 . ?
C54_1 C55_1 1.421(17) . ?
C54_1 C56_1 1.427(17) . ?
C54_1 H54_1 0.9800 . ?
C55_1 H55A_1 0.9600 . ?
C55_1 H55B_1 0.9600 . ?
C55_1 H55C_1 0.9600 . ?
C56_1 H56A_1 0.9600 . ?
C56_1 H56B_1 0.9600 . ?
C56_1 H56C_1 0.9600 . ?
C57_1 C59_1 1.410(17) . ?
C57_1 C58_1 1.432(17) . ?
C57_1 H57_1 0.9800 . ?
C58_1 H58A_1 0.9600 . ?
C58_1 H58B_1 0.9600 . ?
C58_1 H58C_1 0.9600 . ?
C59_1 H59A_1 0.9600 . ?
C59_1 H59B_1 0.9600 . ?
C59_1 H59C_1 0.9600 . ?
Si1_2 C2_2 1.854(16) . ?
Si1_2 C41_2 1.932(19) . ?
Si1_2 C47_2 1.945(18) . ?
Si1_2 C44_2 1.964(18) . ?
Si2_2 C4_2 1.862(15) . ?
Si2_2 C54_2 1.923(17) . ?
Si2_2 C57_2 1.937(17) . ?
Si2_2 C51_2 1.950(16) . ?
C1_2 C2_2 1.173(15) . ?
C1_2 C11_2 1.425(15) . ?
C3_2 C4_2 1.186(15) . ?
C3_2 C26_2 1.425(15) . ?
C11_2 C12_2 1.393(14) . ?
C11_2 C32_2 1.421(14) . ?
C12_2 N13_2 1.393(13) . ?
C12_2 C25_2 1.431(18) . ?
N13_2 C14_2 1.369(13) . ?
N13_2 H13_2 0.8600 . ?
C14_2 N15_2 1.299(13) . ?
C14_2 C23_2 1.424(18) . ?
N15_2 C16_2 1.398(14) . ?
C16_2 C21_2 1.378(18) . ?
C16_2 C17_2 1.432(15) . ?
C17_2 C18_2 1.395(15) . ?
C17_2 H17_2 0.9300 . ?
C18_2 C19_2 1.321(19) . ?
C18_2 H18_2 0.9300 . ?
C19_2 C20_2 1.391(15) . ?
C19_2 H19_2 0.9300 . ?
C20_2 C21_2 1.427(15) . ?
C20_2 H20_2 0.9300 . ?
C21_2 N22_2 1.396(14) . ?
N22_2 C23_2 1.285(13) . ?
C23_2 N24_2 1.364(13) . ?
N24_2 C25_2 1.387(13) . ?
N24_2 H24_2 0.8600 . ?
C25_2 C26_2 1.387(14) . ?
C26_2 C27_2 1.437(14) . ?
C27_2 C32_2 1.335(17) . ?
C27_2 C28_2 1.419(14) . ?
C28_2 C29_2 1.366(15) . ?
C28_2 H28_2 0.9300 . ?
C29_2 C30_2 1.345(19) . ?
C29_2 H29_2 0.9300 . ?
C30_2 C31_2 1.369(15) . ?
C30_2 H30_2 0.9300 . ?
C31_2 C32_2 1.410(14) . ?
C31_2 H31_2 0.9300 . ?
C41_2 C42_2 1.393(17) . ?
C41_2 C43_2 1.414(17) . ?
C41_2 H41_2 0.9800 . ?
C42_2 H42A_2 0.9600 . ?
C42_2 H42B_2 0.9600 . ?
C42_2 H42C_2 0.9600 . ?
C43_2 H43A_2 0.9600 . ?
C43_2 H43B_2 0.9600 . ?
C43_2 H43C_2 0.9600 . ?
C44_2 C45_2 1.400(17) . ?
C44_2 C46_2 1.427(17) . ?
C44_2 H44_2 0.9800 . ?
C45_2 H45A_2 0.9600 . ?
C45_2 H45B_2 0.9600 . ?
C45_2 H45C_2 0.9600 . ?
C46_2 H46A_2 0.9600 . ?
C46_2 H46B_2 0.9600 . ?
C46_2 H46C_2 0.9600 . ?
C47_2 C48_2 1.405(17) . ?
C47_2 C49_2 1.408(17) . ?
C47_2 H47_2 0.9800 . ?
C48_2 H48A_2 0.9600 . ?
C48_2 H48B_2 0.9600 . ?
C48_2 H48C_2 0.9600 . ?
C49_2 H49A_2 0.9600 . ?
C49_2 H49B_2 0.9600 . ?
C49_2 H49C_2 0.9600 . ?
C51_2 C52_2 1.425(16) . ?
C51_2 C53_2 1.436(15) . ?
C51_2 H51_2 0.9800 . ?
C52_2 H52A_2 0.9600 . ?
C52_2 H52B_2 0.9600 . ?
C52_2 H52C_2 0.9600 . ?
C53_2 H53A_2 0.9600 . ?
C53_2 H53B_2 0.9600 . ?
C53_2 H53C_2 0.9600 . ?
C54_2 C55_2 1.388(16) . ?
C54_2 C56_2 1.396(16) . ?
C54_2 H54_2 0.9800 . ?
C55_2 H55A_2 0.9600 . ?
C55_2 H55B_2 0.9600 . ?
C55_2 H55C_2 0.9600 . ?
C56_2 H56A_2 0.9600 . ?
C56_2 H56B_2 0.9600 . ?
C56_2 H56C_2 0.9600 . ?
C57_2 C59_2 1.420(16) . ?
C57_2 C58_2 1.427(16) . ?
C57_2 H57_2 0.9800 . ?
C58_2 H58A_2 0.9600 . ?
C58_2 H58B_2 0.9600 . ?
C58_2 H58C_2 0.9600 . ?
C59_2 H59A_2 0.9600 . ?
C59_2 H59B_2 0.9600 . ?
C59_2 H59C_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 Si1_1 C47_1 108.7(9) . . ?
C2_1 Si1_1 C41_1 108.0(9) . . ?
C47_1 Si1_1 C41_1 113.6(11) . . ?
C2_1 Si1_1 C44_1 107.6(9) . . ?
C47_1 Si1_1 C44_1 108.3(10) . . ?
C41_1 Si1_1 C44_1 110.3(9) . . ?
C4_1 Si2_1 C57_1 116.2(11) . . ?
C4_1 Si2_1 C51_1 106.8(10) . . ?
C57_1 Si2_1 C51_1 110.3(12) . . ?
C4_1 Si2_1 C54_1 106.7(10) . . ?
C57_1 Si2_1 C54_1 109.5(11) . . ?
C51_1 Si2_1 C54_1 106.9(11) . . ?
C2_1 C1_1 C11_1 175(2) . . ?
C1_1 C2_1 Si1_1 177.4(18) . . ?
C4_1 C3_1 C26_1 176(2) . . ?
C3_1 C4_1 Si2_1 177(2) . . ?
C12_1 C11_1 C1_1 116.2(13) . . ?
C12_1 C11_1 C32_1 118.5(13) . . ?
C1_1 C11_1 C32_1 125.4(14) . . ?
C11_1 C12_1 N13_1 122.3(13) . . ?
C11_1 C12_1 C25_1 120.0(12) . . ?
N13_1 C12_1 C25_1 117.6(11) . . ?
C14_1 N13_1 C12_1 124.3(13) . . ?
C14_1 N13_1 H13_1 117.9 . . ?
C12_1 N13_1 H13_1 117.9 . . ?
N15_1 C14_1 N13_1 118.2(14) . . ?
N15_1 C14_1 C23_1 124.0(13) . . ?
N13_1 C14_1 C23_1 117.7(12) . . ?
C14_1 N15_1 C16_1 114.6(13) . . ?
C21_1 C16_1 N15_1 121.9(12) . . ?
C21_1 C16_1 C17_1 121.1(13) . . ?
N15_1 C16_1 C17_1 116.9(14) . . ?
C18_1 C17_1 C16_1 116.6(15) . . ?
C18_1 C17_1 H17_1 121.7 . . ?
C16_1 C17_1 H17_1 121.7 . . ?
C19_1 C18_1 C17_1 121.7(15) . . ?
C19_1 C18_1 H18_1 119.1 . . ?
C17_1 C18_1 H18_1 119.1 . . ?
C18_1 C19_1 C20_1 123.4(15) . . ?
C18_1 C19_1 H19_1 118.3 . . ?
C20_1 C19_1 H19_1 118.3 . . ?
C19_1 C20_1 C21_1 116.3(16) . . ?
C19_1 C20_1 H20_1 121.8 . . ?
C21_1 C20_1 H20_1 121.8 . . ?
C16_1 C21_1 N22_1 121.8(12) . . ?
C16_1 C21_1 C20_1 120.8(13) . . ?
N22_1 C21_1 C20_1 117.4(15) . . ?
C23_1 N22_1 C21_1 114.7(14) . . ?
N22_1 C23_1 N24_1 118.0(15) . . ?
N22_1 C23_1 C14_1 122.7(13) . . ?
N24_1 C23_1 C14_1 119.2(12) . . ?
C23_1 N24_1 C25_1 123.0(13) . . ?
C23_1 N24_1 H24_1 118.5 . . ?
C25_1 N24_1 H24_1 118.5 . . ?
C26_1 C25_1 N24_1 121.7(13) . . ?
C26_1 C25_1 C12_1 120.4(12) . . ?
N24_1 C25_1 C12_1 117.9(11) . . ?
C25_1 C26_1 C3_1 117.0(14) . . ?
C25_1 C26_1 C27_1 118.7(14) . . ?
C3_1 C26_1 C27_1 124.3(14) . . ?
C32_1 C27_1 C28_1 120.5(12) . . ?
C32_1 C27_1 C26_1 121.0(12) . . ?
C28_1 C27_1 C26_1 118.6(14) . . ?
C29_1 C28_1 C27_1 118.4(15) . . ?
C29_1 C28_1 H28_1 120.8 . . ?
C27_1 C28_1 H28_1 120.8 . . ?
C30_1 C29_1 C28_1 121.5(15) . . ?
C30_1 C29_1 H29_1 119.3 . . ?
C28_1 C29_1 H29_1 119.3 . . ?
C29_1 C30_1 C31_1 120.6(15) . . ?
C29_1 C30_1 H30_1 119.7 . . ?
C31_1 C30_1 H30_1 119.7 . . ?
C30_1 C31_1 C32_1 118.9(15) . . ?
C30_1 C31_1 H31_1 120.5 . . ?
C32_1 C31_1 H31_1 120.5 . . ?
C27_1 C32_1 C31_1 120.1(12) . . ?
C27_1 C32_1 C11_1 121.3(12) . . ?
C31_1 C32_1 C11_1 118.6(14) . . ?
C42_1 C41_1 C43_1 126(2) . . ?
C42_1 C41_1 Si1_1 112.2(16) . . ?
C43_1 C41_1 Si1_1 110.1(16) . . ?
C42_1 C41_1 H41_1 101.5 . . ?
C43_1 C41_1 H41_1 101.5 . . ?
Si1_1 C41_1 H41_1 101.5 . . ?
C41_1 C42_1 H42A_1 109.5 . . ?
C41_1 C42_1 H42B_1 109.5 . . ?
H42A_1 C42_1 H42B_1 109.5 . . ?
C41_1 C42_1 H42C_1 109.5 . . ?
H42A_1 C42_1 H42C_1 109.5 . . ?
H42B_1 C42_1 H42C_1 109.5 . . ?
C41_1 C43_1 H43A_1 109.5 . . ?
C41_1 C43_1 H43B_1 109.5 . . ?
H43A_1 C43_1 H43B_1 109.5 . . ?
C41_1 C43_1 H43C_1 109.5 . . ?
H43A_1 C43_1 H43C_1 109.5 . . ?
H43B_1 C43_1 H43C_1 109.5 . . ?
C45_1 C44_1 C46_1 120(2) . . ?
C45_1 C44_1 Si1_1 107.1(15) . . ?
C46_1 C44_1 Si1_1 108.9(15) . . ?
C45_1 C44_1 H44_1 106.8 . . ?
C46_1 C44_1 H44_1 106.8 . . ?
Si1_1 C44_1 H44_1 106.8 . . ?
C44_1 C45_1 H45A_1 109.5 . . ?
C44_1 C45_1 H45B_1 109.5 . . ?
H45A_1 C45_1 H45B_1 109.5 . . ?
C44_1 C45_1 H45C_1 109.5 . . ?
H45A_1 C45_1 H45C_1 109.5 . . ?
H45B_1 C45_1 H45C_1 109.5 . . ?
C44_1 C46_1 H46A_1 109.5 . . ?
C44_1 C46_1 H46B_1 109.5 . . ?
H46A_1 C46_1 H46B_1 109.5 . . ?
C44_1 C46_1 H46C_1 109.5 . . ?
H46A_1 C46_1 H46C_1 109.5 . . ?
H46B_1 C46_1 H46C_1 109.5 . . ?
C49_1 C47_1 C48_1 128(2) . . ?
C49_1 C47_1 Si1_1 115.4(16) . . ?
C48_1 C47_1 Si1_1 112.7(16) . . ?
C49_1 C47_1 H47_1 96.5 . . ?
C48_1 C47_1 H47_1 96.5 . . ?
Si1_1 C47_1 H47_1 96.5 . . ?
C47_1 C48_1 H48A_1 109.5 . . ?
C47_1 C48_1 H48B_1 109.5 . . ?
H48A_1 C48_1 H48B_1 109.5 . . ?
C47_1 C48_1 H48C_1 109.5 . . ?
H48A_1 C48_1 H48C_1 109.5 . . ?
H48B_1 C48_1 H48C_1 109.5 . . ?
C47_1 C49_1 H49A_1 109.5 . . ?
C47_1 C49_1 H49B_1 109.5 . . ?
H49A_1 C49_1 H49B_1 109.5 . . ?
C47_1 C49_1 H49C_1 109.5 . . ?
H49A_1 C49_1 H49C_1 109.5 . . ?
H49B_1 C49_1 H49C_1 109.5 . . ?
C52_1 C51_1 C53_1 123(3) . . ?
C52_1 C51_1 Si2_1 105.1(17) . . ?
C53_1 C51_1 Si2_1 109.5(19) . . ?
C52_1 C51_1 H51_1 106.1 . . ?
C53_1 C51_1 H51_1 106.1 . . ?
Si2_1 C51_1 H51_1 106.1 . . ?
C51_1 C52_1 H52A_1 109.5 . . ?
C51_1 C52_1 H52B_1 109.5 . . ?
H52A_1 C52_1 H52B_1 109.5 . . ?
C51_1 C52_1 H52C_1 109.5 . . ?
H52A_1 C52_1 H52C_1 109.5 . . ?
H52B_1 C52_1 H52C_1 109.5 . . ?
C51_1 C53_1 H53A_1 109.5 . . ?
C51_1 C53_1 H53B_1 109.5 . . ?
H53A_1 C53_1 H53B_1 109.5 . . ?
C51_1 C53_1 H53C_1 109.5 . . ?
H53A_1 C53_1 H53C_1 109.5 . . ?
H53B_1 C53_1 H53C_1 109.5 . . ?
C55_1 C54_1 C56_1 120(3) . . ?
C55_1 C54_1 Si2_1 109.3(18) . . ?
C56_1 C54_1 Si2_1 106.7(18) . . ?
C55_1 C54_1 H54_1 106.9 . . ?
C56_1 C54_1 H54_1 106.9 . . ?
Si2_1 C54_1 H54_1 106.9 . . ?
C54_1 C55_1 H55A_1 109.5 . . ?
C54_1 C55_1 H55B_1 109.5 . . ?
H55A_1 C55_1 H55B_1 109.5 . . ?
C54_1 C55_1 H55C_1 109.5 . . ?
H55A_1 C55_1 H55C_1 109.5 . . ?
H55B_1 C55_1 H55C_1 109.5 . . ?
C54_1 C56_1 H56A_1 109.5 . . ?
C54_1 C56_1 H56B_1 109.5 . . ?
H56A_1 C56_1 H56B_1 109.5 . . ?
C54_1 C56_1 H56C_1 109.5 . . ?
H56A_1 C56_1 H56C_1 109.5 . . ?
H56B_1 C56_1 H56C_1 109.5 . . ?
C59_1 C57_1 C58_1 123(3) . . ?
C59_1 C57_1 Si2_1 110.3(19) . . ?
C58_1 C57_1 Si2_1 107.0(19) . . ?
C59_1 C57_1 H57_1 105.1 . . ?
C58_1 C57_1 H57_1 105.1 . . ?
Si2_1 C57_1 H57_1 105.1 . . ?
C57_1 C58_1 H58A_1 109.5 . . ?
C57_1 C58_1 H58B_1 109.5 . . ?
H58A_1 C58_1 H58B_1 109.5 . . ?
C57_1 C58_1 H58C_1 109.5 . . ?
H58A_1 C58_1 H58C_1 109.5 . . ?
H58B_1 C58_1 H58C_1 109.5 . . ?
C57_1 C59_1 H59A_1 109.5 . . ?
C57_1 C59_1 H59B_1 109.5 . . ?
H59A_1 C59_1 H59B_1 109.5 . . ?
C57_1 C59_1 H59C_1 109.5 . . ?
H59A_1 C59_1 H59C_1 109.5 . . ?
H59B_1 C59_1 H59C_1 109.5 . . ?
C2_2 Si1_2 C41_2 111.7(13) . . ?
C2_2 Si1_2 C47_2 106.9(12) . . ?
C41_2 Si1_2 C47_2 114.3(13) . . ?
C2_2 Si1_2 C44_2 109.4(10) . . ?
C41_2 Si1_2 C44_2 105.3(12) . . ?
C47_2 Si1_2 C44_2 109.3(12) . . ?
C4_2 Si2_2 C54_2 107.7(9) . . ?
C4_2 Si2_2 C57_2 109.1(9) . . ?
C54_2 Si2_2 C57_2 113.5(11) . . ?
C4_2 Si2_2 C51_2 109.7(8) . . ?
C54_2 Si2_2 C51_2 109.4(9) . . ?
C57_2 Si2_2 C51_2 107.4(9) . . ?
C2_2 C1_2 C11_2 179(3) . . ?
C1_2 C2_2 Si1_2 175(2) . . ?
C4_2 C3_2 C26_2 176(2) . . ?
C3_2 C4_2 Si2_2 176.9(18) . . ?
C12_2 C11_2 C32_2 120.1(14) . . ?
C12_2 C11_2 C1_2 115.2(13) . . ?
C32_2 C11_2 C1_2 124.7(14) . . ?
C11_2 C12_2 N13_2 122.9(14) . . ?
C11_2 C12_2 C25_2 119.2(12) . . ?
N13_2 C12_2 C25_2 117.8(11) . . ?
C14_2 N13_2 C12_2 123.9(13) . . ?
C14_2 N13_2 H13_2 118.0 . . ?
C12_2 N13_2 H13_2 118.0 . . ?
N15_2 C14_2 N13_2 119.8(15) . . ?
N15_2 C14_2 C23_2 121.9(12) . . ?
N13_2 C14_2 C23_2 118.3(12) . . ?
C14_2 N15_2 C16_2 116.5(14) . . ?
C21_2 C16_2 N15_2 121.2(13) . . ?
C21_2 C16_2 C17_2 121.5(13) . . ?
N15_2 C16_2 C17_2 117.3(15) . . ?
C18_2 C17_2 C16_2 114.7(15) . . ?
C18_2 C17_2 H17_2 122.7 . . ?
C16_2 C17_2 H17_2 122.7 . . ?
C19_2 C18_2 C17_2 123.4(15) . . ?
C19_2 C18_2 H18_2 118.3 . . ?
C17_2 C18_2 H18_2 118.3 . . ?
C18_2 C19_2 C20_2 124.4(16) . . ?
C18_2 C19_2 H19_2 117.8 . . ?
C20_2 C19_2 H19_2 117.8 . . ?
C19_2 C20_2 C21_2 114.5(15) . . ?
C19_2 C20_2 H20_2 122.7 . . ?
C21_2 C20_2 H20_2 122.7 . . ?
C16_2 C21_2 N22_2 120.6(12) . . ?
C16_2 C21_2 C20_2 121.6(13) . . ?
N22_2 C21_2 C20_2 117.8(15) . . ?
C23_2 N22_2 C21_2 116.8(14) . . ?
N22_2 C23_2 N24_2 119.1(15) . . ?
N22_2 C23_2 C14_2 123.0(13) . . ?
N24_2 C23_2 C14_2 117.8(12) . . ?
C23_2 N24_2 C25_2 125.1(13) . . ?
C23_2 N24_2 H24_2 117.4 . . ?
C25_2 N24_2 H24_2 117.4 . . ?
N24_2 C25_2 C26_2 123.7(14) . . ?
N24_2 C25_2 C12_2 116.9(11) . . ?
C26_2 C25_2 C12_2 119.4(12) . . ?
C25_2 C26_2 C3_2 115.7(14) . . ?
C25_2 C26_2 C27_2 119.6(14) . . ?
C3_2 C26_2 C27_2 124.6(14) . . ?
C32_2 C27_2 C28_2 120.7(12) . . ?
C32_2 C27_2 C26_2 120.8(12) . . ?
C28_2 C27_2 C26_2 118.5(14) . . ?
C29_2 C28_2 C27_2 118.1(15) . . ?
C29_2 C28_2 H28_2 120.9 . . ?
C27_2 C28_2 H28_2 120.9 . . ?
C30_2 C29_2 C28_2 120.2(15) . . ?
C30_2 C29_2 H29_2 119.9 . . ?
C28_2 C29_2 H29_2 119.9 . . ?
C29_2 C30_2 C31_2 123.2(15) . . ?
C29_2 C30_2 H30_2 118.4 . . ?
C31_2 C30_2 H30_2 118.4 . . ?
C30_2 C31_2 C32_2 116.8(15) . . ?
C30_2 C31_2 H31_2 121.6 . . ?
C32_2 C31_2 H31_2 121.6 . . ?
C27_2 C32_2 C31_2 120.9(12) . . ?
C27_2 C32_2 C11_2 120.5(12) . . ?
C31_2 C32_2 C11_2 118.6(14) . . ?
C42_2 C41_2 C43_2 139(3) . . ?
C42_2 C41_2 Si1_2 108.0(19) . . ?
C43_2 C41_2 Si1_2 106.0(18) . . ?
C42_2 C41_2 H41_2 98.6 . . ?
C43_2 C41_2 H41_2 98.7 . . ?
Si1_2 C41_2 H41_2 98.7 . . ?
C41_2 C42_2 H42A_2 109.5 . . ?
C41_2 C42_2 H42B_2 109.5 . . ?
H42A_2 C42_2 H42B_2 109.5 . . ?
C41_2 C42_2 H42C_2 109.5 . . ?
H42A_2 C42_2 H42C_2 109.5 . . ?
H42B_2 C42_2 H42C_2 109.5 . . ?
C41_2 C43_2 H43A_2 109.5 . . ?
C41_2 C43_2 H43B_2 109.5 . . ?
H43A_2 C43_2 H43B_2 109.5 . . ?
C41_2 C43_2 H43C_2 109.5 . . ?
H43A_2 C43_2 H43C_2 109.5 . . ?
H43B_2 C43_2 H43C_2 109.5 . . ?
C45_2 C44_2 C46_2 125(3) . . ?
C45_2 C44_2 Si1_2 108.4(18) . . ?
C46_2 C44_2 Si1_2 104.3(19) . . ?
C45_2 C44_2 H44_2 106.0 . . ?
C46_2 C44_2 H44_2 106.0 . . ?
Si1_2 C44_2 H44_2 106.0 . . ?
C44_2 C45_2 H45A_2 109.5 . . ?
C44_2 C45_2 H45B_2 109.5 . . ?
H45A_2 C45_2 H45B_2 109.5 . . ?
C44_2 C45_2 H45C_2 109.5 . . ?
H45A_2 C45_2 H45C_2 109.5 . . ?
H45B_2 C45_2 H45C_2 109.5 . . ?
C44_2 C46_2 H46A_2 109.5 . . ?
C44_2 C46_2 H46B_2 109.5 . . ?
H46A_2 C46_2 H46B_2 109.5 . . ?
C44_2 C46_2 H46C_2 109.5 . . ?
H46A_2 C46_2 H46C_2 109.5 . . ?
H46B_2 C46_2 H46C_2 109.5 . . ?
C48_2 C47_2 C49_2 131(3) . . ?
C48_2 C47_2 Si1_2 109(2) . . ?
C49_2 C47_2 Si1_2 110(2) . . ?
C48_2 C47_2 H47_2 100.2 . . ?
C49_2 C47_2 H47_2 100.3 . . ?
Si1_2 C47_2 H47_2 100.3 . . ?
C47_2 C48_2 H48A_2 109.5 . . ?
C47_2 C48_2 H48B_2 109.5 . . ?
H48A_2 C48_2 H48B_2 109.5 . . ?
C47_2 C48_2 H48C_2 109.5 . . ?
H48A_2 C48_2 H48C_2 109.5 . . ?
H48B_2 C48_2 H48C_2 109.5 . . ?
C47_2 C49_2 H49A_2 109.5 . . ?
C47_2 C49_2 H49B_2 109.5 . . ?
H49A_2 C49_2 H49B_2 109.5 . . ?
C47_2 C49_2 H49C_2 109.5 . . ?
H49A_2 C49_2 H49C_2 109.5 . . ?
H49B_2 C49_2 H49C_2 109.5 . . ?
C52_2 C51_2 C53_2 118(2) . . ?
C52_2 C51_2 Si2_2 107.7(15) . . ?
C53_2 C51_2 Si2_2 109.4(15) . . ?
C52_2 C51_2 H51_2 106.9 . . ?
C53_2 C51_2 H51_2 106.9 . . ?
Si2_2 C51_2 H51_2 106.9 . . ?
C51_2 C52_2 H52A_2 109.5 . . ?
C51_2 C52_2 H52B_2 109.5 . . ?
H52A_2 C52_2 H52B_2 109.5 . . ?
C51_2 C52_2 H52C_2 109.5 . . ?
H52A_2 C52_2 H52C_2 109.5 . . ?
H52B_2 C52_2 H52C_2 109.5 . . ?
C51_2 C53_2 H53A_2 109.5 . . ?
C51_2 C53_2 H53B_2 109.5 . . ?
H53A_2 C53_2 H53B_2 109.5 . . ?
C51_2 C53_2 H53C_2 109.5 . . ?
H53A_2 C53_2 H53C_2 109.5 . . ?
H53B_2 C53_2 H53C_2 109.5 . . ?
C55_2 C54_2 C56_2 130(2) . . ?
C55_2 C54_2 Si2_2 116.1(17) . . ?
C56_2 C54_2 Si2_2 113.8(17) . . ?
C55_2 C54_2 H54_2 90.1 . . ?
C56_2 C54_2 H54_2 90.1 . . ?
Si2_2 C54_2 H54_2 90.1 . . ?
C54_2 C55_2 H55A_2 109.5 . . ?
C54_2 C55_2 H55B_2 109.5 . . ?
H55A_2 C55_2 H55B_2 109.5 . . ?
C54_2 C55_2 H55C_2 109.5 . . ?
H55A_2 C55_2 H55C_2 109.5 . . ?
H55B_2 C55_2 H55C_2 109.5 . . ?
C54_2 C56_2 H56A_2 109.5 . . ?
C54_2 C56_2 H56B_2 109.5 . . ?
H56A_2 C56_2 H56B_2 109.5 . . ?
C54_2 C56_2 H56C_2 109.5 . . ?
H56A_2 C56_2 H56C_2 109.5 . . ?
H56B_2 C56_2 H56C_2 109.5 . . ?
C59_2 C57_2 C58_2 124(2) . . ?
C59_2 C57_2 Si2_2 111.1(16) . . ?
C58_2 C57_2 Si2_2 112.1(16) . . ?
C59_2 C57_2 H57_2 101.9 . . ?
C58_2 C57_2 H57_2 101.9 . . ?
Si2_2 C57_2 H57_2 101.9 . . ?
C57_2 C58_2 H58A_2 109.5 . . ?
C57_2 C58_2 H58B_2 109.5 . . ?
H58A_2 C58_2 H58B_2 109.5 . . ?
C57_2 C58_2 H58C_2 109.5 . . ?
H58A_2 C58_2 H58C_2 109.5 . . ?
H58B_2 C58_2 H58C_2 109.5 . . ?
C57_2 C59_2 H59A_2 109.5 . . ?
C57_2 C59_2 H59B_2 109.5 . . ?
H59A_2 C59_2 H59B_2 109.5 . . ?
C57_2 C59_2 H59C_2 109.5 . . ?
H59A_2 C59_2 H59C_2 109.5 . . ?
H59B_2 C59_2 H59C_2 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1_1 C11_1 C12_1 N13_1 -2(3) . . . . ?
C32_1 C11_1 C12_1 N13_1 179.0(17) . . . . ?
C1_1 C11_1 C12_1 C25_1 -179.1(17) . . . . ?
C32_1 C11_1 C12_1 C25_1 2(3) . . . . ?
C11_1 C12_1 N13_1 C14_1 178.5(18) . . . . ?
C25_1 C12_1 N13_1 C14_1 -4(3) . . . . ?
C12_1 N13_1 C14_1 N15_1 178.8(17) . . . . ?
C12_1 N13_1 C14_1 C23_1 1(3) . . . . ?
N13_1 C14_1 N15_1 C16_1 -179.2(16) . . . . ?
C23_1 C14_1 N15_1 C16_1 -2(3) . . . . ?
C14_1 N15_1 C16_1 C21_1 0(3) . . . . ?
C14_1 N15_1 C16_1 C17_1 -177.2(18) . . . . ?
C21_1 C16_1 C17_1 C18_1 1(3) . . . . ?
N15_1 C16_1 C17_1 C18_1 178.6(17) . . . . ?
C16_1 C17_1 C18_1 C19_1 0(3) . . . . ?
C17_1 C18_1 C19_1 C20_1 -1(3) . . . . ?
C18_1 C19_1 C20_1 C21_1 1(3) . . . . ?
N15_1 C16_1 C21_1 N22_1 -1(3) . . . . ?
C17_1 C16_1 C21_1 N22_1 176.3(17) . . . . ?
N15_1 C16_1 C21_1 C20_1 -178.3(17) . . . . ?
C17_1 C16_1 C21_1 C20_1 -1(3) . . . . ?
C19_1 C20_1 C21_1 C16_1 0(3) . . . . ?
C19_1 C20_1 C21_1 N22_1 -177.4(17) . . . . ?
C16_1 C21_1 N22_1 C23_1 4(3) . . . . ?
C20_1 C21_1 N22_1 C23_1 -179.0(18) . . . . ?
C21_1 N22_1 C23_1 N24_1 176.2(16) . . . . ?
C21_1 N22_1 C23_1 C14_1 -5(3) . . . . ?
N15_1 C14_1 C23_1 N22_1 5(3) . . . . ?
N13_1 C14_1 C23_1 N22_1 -177.7(18) . . . . ?
N15_1 C14_1 C23_1 N24_1 -176.6(17) . . . . ?
N13_1 C14_1 C23_1 N24_1 1(3) . . . . ?
N22_1 C23_1 N24_1 C25_1 179.0(17) . . . . ?
C14_1 C23_1 N24_1 C25_1 0(3) . . . . ?
C23_1 N24_1 C25_1 C26_1 177.7(17) . . . . ?
C23_1 N24_1 C25_1 C12_1 -4(3) . . . . ?
C11_1 C12_1 C25_1 C26_1 1(3) . . . . ?
N13_1 C12_1 C25_1 C26_1 -176.0(17) . . . . ?
C11_1 C12_1 C25_1 N24_1 -177.5(16) . . . . ?
N13_1 C12_1 C25_1 N24_1 5(3) . . . . ?
N24_1 C25_1 C26_1 C3_1 -5(3) . . . . ?
C12_1 C25_1 C26_1 C3_1 176.6(17) . . . . ?
N24_1 C25_1 C26_1 C27_1 175.9(16) . . . . ?
C12_1 C25_1 C26_1 C27_1 -3(3) . . . . ?
C25_1 C26_1 C27_1 C32_1 1(3) . . . . ?
C3_1 C26_1 C27_1 C32_1 -178.3(18) . . . . ?
C25_1 C26_1 C27_1 C28_1 -177.4(17) . . . . ?
C3_1 C26_1 C27_1 C28_1 3(3) . . . . ?
C32_1 C27_1 C28_1 C29_1 -2(3) . . . . ?
C26_1 C27_1 C28_1 C29_1 176.7(18) . . . . ?
C27_1 C28_1 C29_1 C30_1 2(3) . . . . ?
C28_1 C29_1 C30_1 C31_1 -2(3) . . . . ?
C29_1 C30_1 C31_1 C32_1 2(3) . . . . ?
C28_1 C27_1 C32_1 C31_1 2(3) . . . . ?
C26_1 C27_1 C32_1 C31_1 -176.9(17) . . . . ?
C28_1 C27_1 C32_1 C11_1 -179.4(17) . . . . ?
C26_1 C27_1 C32_1 C11_1 2(3) . . . . ?
C30_1 C31_1 C32_1 C27_1 -1(3) . . . . ?
C30_1 C31_1 C32_1 C11_1 179.6(18) . . . . ?
C12_1 C11_1 C32_1 C27_1 -4(3) . . . . ?
C1_1 C11_1 C32_1 C27_1 177.5(18) . . . . ?
C12_1 C11_1 C32_1 C31_1 175.4(17) . . . . ?
C1_1 C11_1 C32_1 C31_1 -4(3) . . . . ?
C32_2 C11_2 C12_2 N13_2 -175.9(17) . . . . ?
C1_2 C11_2 C12_2 N13_2 2(3) . . . . ?
C32_2 C11_2 C12_2 C25_2 7(3) . . . . ?
C1_2 C11_2 C12_2 C25_2 -174.5(17) . . . . ?
C11_2 C12_2 N13_2 C14_2 -176.5(18) . . . . ?
C25_2 C12_2 N13_2 C14_2 1(3) . . . . ?
C12_2 N13_2 C14_2 N15_2 -177.5(18) . . . . ?
C12_2 N13_2 C14_2 C23_2 2(3) . . . . ?
N13_2 C14_2 N15_2 C16_2 -179.9(16) . . . . ?
C23_2 C14_2 N15_2 C16_2 0(3) . . . . ?
C14_2 N15_2 C16_2 C21_2 1(3) . . . . ?
C14_2 N15_2 C16_2 C17_2 178.1(18) . . . . ?
C21_2 C16_2 C17_2 C18_2 -1(3) . . . . ?
N15_2 C16_2 C17_2 C18_2 -178.0(17) . . . . ?
C16_2 C17_2 C18_2 C19_2 1(3) . . . . ?
C17_2 C18_2 C19_2 C20_2 0(4) . . . . ?
C18_2 C19_2 C20_2 C21_2 -1(3) . . . . ?
N15_2 C16_2 C21_2 N22_2 -2(3) . . . . ?
C17_2 C16_2 C21_2 N22_2 -178.7(18) . . . . ?
N15_2 C16_2 C21_2 C20_2 176.4(18) . . . . ?
C17_2 C16_2 C21_2 C20_2 -1(3) . . . . ?
C19_2 C20_2 C21_2 C16_2 2(3) . . . . ?
C19_2 C20_2 C21_2 N22_2 179.9(17) . . . . ?
C16_2 C21_2 N22_2 C23_2 1(3) . . . . ?
C20_2 C21_2 N22_2 C23_2 -176.9(18) . . . . ?
C21_2 N22_2 C23_2 N24_2 -177.6(16) . . . . ?
C21_2 N22_2 C23_2 C14_2 0(3) . . . . ?
N15_2 C14_2 C23_2 N22_2 -1(3) . . . . ?
N13_2 C14_2 C23_2 N22_2 179.4(18) . . . . ?
N15_2 C14_2 C23_2 N24_2 176.9(17) . . . . ?
N13_2 C14_2 C23_2 N24_2 -3(3) . . . . ?
N22_2 C23_2 N24_2 C25_2 178.3(18) . . . . ?
C14_2 C23_2 N24_2 C25_2 1(3) . . . . ?
C23_2 N24_2 C25_2 C26_2 -178.1(18) . . . . ?
C23_2 N24_2 C25_2 C12_2 2(3) . . . . ?
C11_2 C12_2 C25_2 N24_2 174.3(17) . . . . ?
N13_2 C12_2 C25_2 N24_2 -3(3) . . . . ?
C11_2 C12_2 C25_2 C26_2 -5(3) . . . . ?
N13_2 C12_2 C25_2 C26_2 177.6(17) . . . . ?
N24_2 C25_2 C26_2 C3_2 -3(3) . . . . ?
C12_2 C25_2 C26_2 C3_2 177.0(17) . . . . ?
N24_2 C25_2 C26_2 C27_2 -179.2(17) . . . . ?
C12_2 C25_2 C26_2 C27_2 0(3) . . . . ?
C25_2 C26_2 C27_2 C32_2 3(3) . . . . ?
C3_2 C26_2 C27_2 C32_2 -173.5(18) . . . . ?
C25_2 C26_2 C27_2 C28_2 -176.2(18) . . . . ?
C3_2 C26_2 C27_2 C28_2 7(3) . . . . ?
C32_2 C27_2 C28_2 C29_2 0(3) . . . . ?
C26_2 C27_2 C28_2 C29_2 179.0(18) . . . . ?
C27_2 C28_2 C29_2 C30_2 0(3) . . . . ?
C28_2 C29_2 C30_2 C31_2 2(3) . . . . ?
C29_2 C30_2 C31_2 C32_2 -4(3) . . . . ?
C28_2 C27_2 C32_2 C31_2 -2(3) . . . . ?
C26_2 C27_2 C32_2 C31_2 178.6(17) . . . . ?
C28_2 C27_2 C32_2 C11_2 177.9(17) . . . . ?
C26_2 C27_2 C32_2 C11_2 -1(3) . . . . ?
C30_2 C31_2 C32_2 C27_2 4(3) . . . . ?
C30_2 C31_2 C32_2 C11_2 -175.9(19) . . . . ?
C12_2 C11_2 C32_2 C27_2 -4(3) . . . . ?
C1_2 C11_2 C32_2 C27_2 177.9(18) . . . . ?
C12_2 C11_2 C32_2 C31_2 176.3(18) . . . . ?
C1_2 C11_2 C32_2 C31_2 -2(3) . . . . ?

_refine_diff_density_max         0.538
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.082

_shelxl_version_number           2014-3


# start Validation Reply Form
_vrf_THETM01_fap1                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Yes, the resolution and more general the overall quality of 
this structure is seriously limited. This has of course consequences 
for the usability of the results. However the main purpose of this 
structure analysis was the determination of the molecules orientation 
with respect to the unit cell axes, and this could be established without 
doubt.
;
_vrf_PLAT201_fap1                
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 88 Why ?
RESPONSE: As reported the resolution and therefore the number of independent 
data is seriously limited. In order to save parameters and given the fact, 
that the main purpose of this structure analysis was the determination of 
the molecules orientation with respect to the unit cell axes, refining the 
light atoms only isotropically and using full local symmetry restraints 
is the appropriate procedure to refine this model. 
;
_vrf_PLAT222_fap1                
;
PROBLEM: Large Non-Solvent H Uiso(max)/Uiso(min) .. 10.0 Ratio
RESPONSE: The H Uiso values are coupled to the C Uiso values and so the 
reason for this alert are some enlarged Uiso values for carbon atoms in 
disordered iPr-groups. Due to the lack of enough good data it wasn't possible  
to model this disorder reasonably. This has absolutely no effect on the 
purpose of this structure analysis, namely the determination of the molecules 
orientation with respect to the unit cell axes. 
;
_vrf_PLAT241_fap1                
;
PROBLEM: High Ueq as Compared to Neighbors for ..... C57_1 Check
RESPONSE: This atom is part of an disordered iPr-group. Due to the lack 
of enough good data it wasn't possible to model this disorder reasonably. 
This has absolutely no effect on the purpose of this structure analysis, 
namely the determination of the molecules orientation with respect to 
the unit cell axes. 
;
_vrf_PLAT242_fap1                
;
PROBLEM: Low Ueq as Compared to Neighbors for ..... Si2_1 Check
RESPONSE: Not the Ueq of this atom is exceptionally low, but the Ueqs for 
the Neighbors are rather high. As said before they belong to disordered 
iPr-groups. Due to the lack of enough good data it wasn't possible  
to model this disorder reasonably. Given the purpose of this 
structure determination, namely the determination of the molecules 
orientation with respect to the unit cell axes, this alert is 
acceptable.
;
_vrf_PLAT412_fap1                
;
PROBLEM: Short Intra XH3 .. XHn H42A_2 .. H49C_2 .. 1.64 Ang.
RESPONSE: As mentioned before the reason for these contacts is the not 
adequately modelled disorder of some i-Pr groups. Again, this has absolutely 
no effect on the purpose of this structure analysis, namely the determination 
of the molecules orientation with respect to the unit cell axes. 
;
####################################################################### 
# 
# 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_fap3
_database_code_depnum_ccdc_archive 'CCDC 1021652'
_audit_update_record             
;
2014-08-28 deposited with the CCDC.
2014-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'DHTA-F2 from solution (200 K)'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H50 F2 N4 Si2'
_chemical_formula_weight         681.02

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.4266(17)
_cell_length_b                   39.893(4)
_cell_length_c                   36.045(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.223(3)
_cell_angle_gamma                90
_cell_volume                     23315(4)
_cell_formula_units_Z            24
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    1951
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      20.86

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_F_000             8736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.133
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8683
_exptl_absorpt_correction_T_max  0.9562
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            94768
_diffrn_reflns_av_unetI/netI     0.0985
_diffrn_reflns_av_R_equivalents  0.1515
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         0.767
_diffrn_reflns_theta_max         18.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.380
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.380
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.380
_reflns_number_total             16054
_reflns_number_gt                7700
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0728P)²+75.1824P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16054
_refine_ls_number_parameters     2593
_refine_ls_number_restraints     12672
_refine_ls_R_factor_all          0.1768
_refine_ls_R_factor_gt           0.0817
_refine_ls_wR_factor_ref         0.2357
_refine_ls_wR_factor_gt          0.1780
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1_1 Si -0.5492(2) 0.56059(8) 0.61345(9) 0.0494(11) Uani 1 1 d D U . . .
Si2_1 Si -0.3405(3) 0.55508(12) 0.93578(10) 0.0879(15) Uani 1 1 d D U . . .
C1_1 C -0.4985(6) 0.5463(2) 0.6966(2) 0.028(3) Uani 1 1 d D U . . .
C2_1 C -0.5135(6) 0.5521(3) 0.6634(2) 0.036(3) Uani 1 1 d D U . . .
C3_1 C -0.4139(6) 0.5385(3) 0.8554(2) 0.034(3) Uani 1 1 d D U . . .
C4_1 C -0.3876(6) 0.5415(3) 0.8885(2) 0.051(3) Uani 1 1 d D U . . .
C11_1 C -0.4790(5) 0.5416(2) 0.7366(2) 0.024(3) Uani 1 1 d D U . . .
C12_1 C -0.3982(5) 0.5404(2) 0.7534(2) 0.022(3) Uani 1 1 d D U . . .
N13_1 N -0.3343(4) 0.54213(19) 0.7325(2) 0.028(2) Uani 1 1 d D U . . .
H13_1 H -0.3469 0.5440 0.7079 0.034 Uiso 1 1 calc R U . . .
C14_1 C -0.2518(5) 0.5411(2) 0.7483(3) 0.028(3) Uani 1 1 d D U . . .
N15_1 N -0.1962(4) 0.54166(19) 0.7265(2) 0.027(2) Uani 1 1 d D U . . .
C16_1 C -0.1147(5) 0.5414(2) 0.7445(3) 0.030(3) Uani 1 1 d D U . . .
C17_1 C -0.0507(5) 0.5428(2) 0.7227(3) 0.036(3) Uani 1 1 d D U . . .
H17_1 H -0.0629 0.5432 0.6961 0.044 Uiso 1 1 calc R U . . .
C18_1 C 0.0281(6) 0.5434(3) 0.7403(3) 0.040(3) Uani 1 1 d D U . . .
F18_1 F 0.0912(4) 0.54509(15) 0.72035(18) 0.060(2) Uani 1 1 d D U . . .
F19_1 F 0.1280(3) 0.54362(16) 0.79497(18) 0.0571(19) Uani 1 1 d D U . . .
C19_1 C 0.0480(6) 0.5426(3) 0.7792(3) 0.039(3) Uani 1 1 d D U . . .
C20_1 C -0.0118(5) 0.5412(2) 0.8008(3) 0.038(3) Uani 1 1 d D U . . .
H20_1 H 0.0023 0.5408 0.8274 0.046 Uiso 1 1 calc R U . . .
C21_1 C -0.0952(5) 0.5405(2) 0.7838(3) 0.027(3) Uani 1 1 d D U . . .
N22_1 N -0.1559(5) 0.5389(2) 0.8058(2) 0.030(2) Uani 1 1 d D U . . .
C23_1 C -0.2315(5) 0.5392(2) 0.7882(2) 0.027(3) Uani 1 1 d D U . . .
N24_1 N -0.2946(4) 0.5382(2) 0.8089(2) 0.032(2) Uani 1 1 d D U . . .
H24_1 H -0.2819 0.5376 0.8335 0.039 Uiso 1 1 calc R U . . .
C25_1 C -0.3777(5) 0.5383(2) 0.7930(2) 0.027(3) Uani 1 1 d D U . . .
C26_1 C -0.4382(5) 0.5370(2) 0.8152(2) 0.026(3) Uani 1 1 d D U . . .
C27_1 C -0.5239(5) 0.5369(2) 0.7985(2) 0.022(2) Uani 1 1 d D U . . .
C28_1 C -0.5879(5) 0.5356(2) 0.8203(3) 0.032(3) Uani 1 1 d D U . . .
H28_1 H -0.5748 0.5347 0.8469 0.038 Uiso 1 1 calc R U . . .
C29_1 C -0.6687(6) 0.5356(3) 0.8034(3) 0.041(3) Uani 1 1 d D U . . .
H29_1 H -0.7111 0.5340 0.8184 0.049 Uiso 1 1 calc R U . . .
C30_1 C -0.6898(6) 0.5381(2) 0.7641(3) 0.030(3) Uani 1 1 d D U . . .
H30_1 H -0.7460 0.5388 0.7526 0.037 Uiso 1 1 calc R U . . .
C31_1 C -0.6281(5) 0.5395(2) 0.7425(3) 0.033(3) Uani 1 1 d D U . . .
H31_1 H -0.6425 0.5406 0.7160 0.039 Uiso 1 1 calc R U . . .
C32_1 C -0.5438(5) 0.5392(2) 0.7588(2) 0.021(2) Uani 1 1 d D U . . .
C41_1 C -0.6656(6) 0.5602(3) 0.6076(3) 0.068(3) Uani 1 1 d D U . . .
H41_1 H -0.6868 0.5649 0.5806 0.081 Uiso 1 1 calc R U . . .
C42_1 C -0.6973(7) 0.5258(3) 0.6163(4) 0.085(4) Uani 1 1 d D U . . .
H42A_1 H -0.6745 0.5089 0.6011 0.128 Uiso 1 1 calc R U . . .
H42B_1 H -0.6803 0.5208 0.6430 0.128 Uiso 1 1 calc R U . . .
H42C_1 H -0.7577 0.5255 0.6103 0.128 Uiso 1 1 calc R U . . .
C43_1 C -0.6995(8) 0.5874(3) 0.6307(4) 0.097(5) Uani 1 1 d D U . . .
H43A_1 H -0.6780 0.6092 0.6245 0.146 Uiso 1 1 calc R U . . .
H43B_1 H -0.7599 0.5876 0.6248 0.146 Uiso 1 1 calc R U . . .
H43C_1 H -0.6825 0.5828 0.6575 0.146 Uiso 1 1 calc R U . . .
C44_1 C -0.5111(7) 0.5254(3) 0.5860(3) 0.060(3) Uani 1 1 d D U . . .
H44_1 H -0.5353 0.5043 0.5945 0.072 Uiso 1 1 calc R U . . .
C45_1 C -0.5399(9) 0.5279(3) 0.5437(3) 0.097(5) Uani 1 1 d D U . . .
H45A_1 H -0.5999 0.5306 0.5387 0.146 Uiso 1 1 calc R U . . .
H45B_1 H -0.5137 0.5473 0.5338 0.146 Uiso 1 1 calc R U . . .
H45C_1 H -0.5245 0.5074 0.5315 0.146 Uiso 1 1 calc R U . . .
C46_1 C -0.4179(7) 0.5212(3) 0.5942(3) 0.087(5) Uani 1 1 d D U . . .
H46A_1 H -0.4000 0.5196 0.6214 0.131 Uiso 1 1 calc R U . . .
H46B_1 H -0.4023 0.5007 0.5821 0.131 Uiso 1 1 calc R U . . .
H46C_1 H -0.3915 0.5405 0.5844 0.131 Uiso 1 1 calc R U . . .
C47_1 C -0.5103(9) 0.6020(3) 0.6011(4) 0.107(5) Uani 1 1 d D U . . .
H47_1 H -0.4647 0.5929 0.5888 0.128 Uiso 1 1 calc R U . . .
C48_1 C -0.4581(11) 0.6228(4) 0.6275(4) 0.155(8) Uani 1 1 d D U . . .
H48A_1 H -0.4322 0.6090 0.6487 0.233 Uiso 1 1 calc R U . . .
H48B_1 H -0.4152 0.6329 0.6151 0.233 Uiso 1 1 calc R U . . .
H48C_1 H -0.4912 0.6405 0.6367 0.233 Uiso 1 1 calc R U . . .
C49_1 C -0.5569(9) 0.6177(3) 0.5660(3) 0.105(5) Uani 1 1 d D U . . .
H49A_1 H -0.5895 0.6004 0.5510 0.157 Uiso 1 1 calc R U . . .
H49B_1 H -0.5937 0.6351 0.5729 0.157 Uiso 1 1 calc R U . . .
H49C_1 H -0.5178 0.6276 0.5513 0.157 Uiso 1 1 calc R U . . .
C51_1 C -0.4216(8) 0.5663(4) 0.9644(4) 0.115(5) Uani 1 1 d D U . . .
H51_1 H -0.3927 0.5735 0.9897 0.138 Uiso 1 1 calc R U . . .
C52_1 C -0.4782(12) 0.5386(4) 0.9704(6) 0.217(11) Uani 1 1 d D U . . .
H52A_1 H -0.4459 0.5192 0.9808 0.325 Uiso 1 1 calc R U . . .
H52B_1 H -0.5142 0.5459 0.9881 0.325 Uiso 1 1 calc R U . . .
H52C_1 H -0.5118 0.5325 0.9464 0.325 Uiso 1 1 calc R U . . .
C53_1 C -0.4762(11) 0.5949(5) 0.9486(6) 0.206(10) Uani 1 1 d D U . . .
H53A_1 H -0.4420 0.6141 0.9440 0.309 Uiso 1 1 calc R U . . .
H53B_1 H -0.5099 0.5880 0.9249 0.309 Uiso 1 1 calc R U . . .
H53C_1 H -0.5123 0.6013 0.9666 0.309 Uiso 1 1 calc R U . . .
C54_1 C -0.2652(8) 0.5231(3) 0.9569(4) 0.120(5) Uani 1 1 d D U . . .
H54_1 H -0.2224 0.5218 0.9401 0.144 Uiso 1 1 calc R U . . .
C55_1 C -0.2998(11) 0.4881(4) 0.9583(4) 0.157(8) Uani 1 1 d D U . . .
H55A_1 H -0.3272 0.4816 0.9331 0.236 Uiso 1 1 calc R U . . .
H55B_1 H -0.2549 0.4724 0.9669 0.236 Uiso 1 1 calc R U . . .
H55C_1 H -0.3398 0.4877 0.9757 0.236 Uiso 1 1 calc R U . . .
C56_1 C -0.2207(12) 0.5360(5) 0.9950(4) 0.204(10) Uani 1 1 d D U . . .
H56A_1 H -0.1999 0.5587 0.9920 0.305 Uiso 1 1 calc R U . . .
H56B_1 H -0.2593 0.5363 1.0131 0.305 Uiso 1 1 calc R U . . .
H56C_1 H -0.1744 0.5211 1.0042 0.305 Uiso 1 1 calc R U . . .
C57_1 C -0.2784(8) 0.5948(3) 0.9276(4) 0.124(5) Uani 1 1 d D U . . .
H57_1 H -0.2585 0.6048 0.9529 0.149 Uiso 1 1 calc R U . . .
C58_1 C -0.2045(9) 0.5886(4) 0.9098(5) 0.153(7) Uani 1 1 d D U . . .
H58A_1 H -0.1702 0.5714 0.9239 0.229 Uiso 1 1 calc R U . . .
H58B_1 H -0.2217 0.5810 0.8838 0.229 Uiso 1 1 calc R U . . .
H58C_1 H -0.1726 0.6094 0.9097 0.229 Uiso 1 1 calc R U . . .
C59_1 C -0.3280(12) 0.6217(5) 0.9043(7) 0.254(12) Uani 1 1 d D U . . .
H59A_1 H -0.3778 0.6267 0.9150 0.380 Uiso 1 1 calc R U . . .
H59B_1 H -0.2946 0.6421 0.9043 0.380 Uiso 1 1 calc R U . . .
H59C_1 H -0.3437 0.6137 0.8784 0.380 Uiso 1 1 calc R U . . .
Si1_2 Si -0.1052(2) 0.43395(9) 0.55567(9) 0.0531(11) Uani 1 1 d D U . . .
Si2_2 Si -0.0104(2) 0.43278(9) 0.87636(9) 0.0517(11) Uani 1 1 d D U . . .
C1_2 C -0.0601(6) 0.4551(3) 0.6371(3) 0.035(3) Uani 1 1 d D U . . .
C2_2 C -0.0787(7) 0.4487(3) 0.6043(2) 0.046(3) Uani 1 1 d D U . . .
C3_2 C -0.0121(6) 0.4546(2) 0.7960(2) 0.028(3) Uani 1 1 d D U . . .
C4_2 C -0.0120(6) 0.4488(3) 0.8287(2) 0.043(3) Uani 1 1 d D U . . .
C11_2 C -0.0444(5) 0.4591(2) 0.6769(2) 0.029(3) Uani 1 1 d D U . . .
C12_2 C -0.1109(5) 0.4599(2) 0.6961(2) 0.026(3) Uani 1 1 d D U . . .
N13_2 N -0.1919(4) 0.4590(2) 0.6772(2) 0.030(2) Uani 1 1 d D U . . .
H13_2 H -0.1996 0.4585 0.6524 0.036 Uiso 1 1 calc R U . . .
C14_2 C -0.2598(5) 0.4587(2) 0.6944(2) 0.025(3) Uani 1 1 d D U . . .
N15_2 N -0.3327(5) 0.4580(2) 0.6741(2) 0.035(2) Uani 1 1 d D U . . .
C16_2 C -0.3990(5) 0.4573(3) 0.6936(3) 0.034(3) Uani 1 1 d D U . . .
C17_2 C -0.4800(5) 0.4556(3) 0.6735(3) 0.045(3) Uani 1 1 d D U . . .
H17_2 H -0.4893 0.4551 0.6468 0.054 Uiso 1 1 calc R U . . .
C18_2 C -0.5439(6) 0.4547(3) 0.6927(3) 0.047(3) Uani 1 1 d D U . . .
F18_2 F -0.6222(4) 0.45291(17) 0.67370(19) 0.071(2) Uani 1 1 d D U . . .
F19_2 F -0.5994(3) 0.45455(15) 0.74847(19) 0.061(2) Uani 1 1 d D U . . .
C19_2 C -0.5312(6) 0.4558(3) 0.7316(3) 0.044(3) Uani 1 1 d D U . . .
C20_2 C -0.4546(5) 0.4575(2) 0.7517(3) 0.036(3) Uani 1 1 d D U . . .
H20_2 H -0.4470 0.4581 0.7784 0.043 Uiso 1 1 calc R U . . .
C21_2 C -0.3865(5) 0.4584(2) 0.7330(3) 0.030(3) Uani 1 1 d D U . . .
N22_2 N -0.3085(5) 0.45951(19) 0.7540(2) 0.028(2) Uani 1 1 d D U . . .
C23_2 C -0.2482(5) 0.4591(2) 0.7347(2) 0.027(3) Uani 1 1 d D U . . .
N24_2 N -0.1687(4) 0.45896(19) 0.7533(2) 0.028(2) Uani 1 1 d D U . . .
H24_2 H -0.1610 0.4582 0.7780 0.034 Uiso 1 1 calc R U . . .
C25_2 C -0.0994(5) 0.4599(2) 0.7358(2) 0.022(3) Uani 1 1 d D U . . .
C26_2 C -0.0203(5) 0.4591(2) 0.7562(2) 0.025(2) Uani 1 1 d D U . . .
C27_2 C 0.0506(5) 0.4608(2) 0.7371(2) 0.026(3) Uani 1 1 d D U . . .
C28_2 C 0.1317(5) 0.4611(2) 0.7573(3) 0.036(3) Uani 1 1 d D U . . .
H28_2 H 0.1404 0.4605 0.7840 0.043 Uiso 1 1 calc R U . . .
C29_2 C 0.1978(6) 0.4621(3) 0.7386(3) 0.045(3) Uani 1 1 d D U . . .
H29_2 H 0.2523 0.4628 0.7523 0.054 Uiso 1 1 calc R U . . .
C30_2 C 0.1851(6) 0.4621(3) 0.6994(3) 0.047(3) Uani 1 1 d D U . . .
H30_2 H 0.2313 0.4627 0.6866 0.056 Uiso 1 1 calc R U . . .
C31_2 C 0.1071(5) 0.4611(2) 0.6790(3) 0.037(3) Uani 1 1 d D U . . .
H31_2 H 0.0998 0.4609 0.6524 0.045 Uiso 1 1 calc R U . . .
C32_2 C 0.0381(5) 0.4604(2) 0.6974(2) 0.028(3) Uani 1 1 d D U . . .
C41_2 C -0.0061(6) 0.4265(3) 0.5380(3) 0.060(3) Uani 1 1 d D U . . .
H41_2 H -0.0207 0.4191 0.5113 0.072 Uiso 1 1 calc R U . . .
C42_2 C 0.0455(7) 0.4581(3) 0.5378(3) 0.079(4) Uani 1 1 d D U . . .
H42A_2 H 0.0119 0.4759 0.5243 0.119 Uiso 1 1 calc R U . . .
H42B_2 H 0.0647 0.4653 0.5638 0.119 Uiso 1 1 calc R U . . .
H42C_2 H 0.0931 0.4535 0.5254 0.119 Uiso 1 1 calc R U . . .
C43_2 C 0.0444(8) 0.3983(3) 0.5589(4) 0.110(6) Uani 1 1 d D U . . .
H43A_2 H 0.0101 0.3782 0.5587 0.165 Uiso 1 1 calc R U . . .
H43B_2 H 0.0921 0.3934 0.5466 0.165 Uiso 1 1 calc R U . . .
H43C_2 H 0.0636 0.4052 0.5850 0.165 Uiso 1 1 calc R U . . .
C44_2 C -0.1660(7) 0.4676(3) 0.5280(3) 0.074(4) Uani 1 1 d D U . . .
H44_2 H -0.1291 0.4877 0.5312 0.089 Uiso 1 1 calc R U . . .
C45_2 C -0.1850(9) 0.4623(4) 0.4860(3) 0.121(6) Uani 1 1 d D U . . .
H45A_2 H -0.1347 0.4554 0.4766 0.182 Uiso 1 1 calc R U . . .
H45B_2 H -0.2270 0.4448 0.4803 0.182 Uiso 1 1 calc R U . . .
H45C_2 H -0.2055 0.4832 0.4737 0.182 Uiso 1 1 calc R U . . .
C46_2 C -0.2424(8) 0.4783(4) 0.5435(4) 0.110(5) Uani 1 1 d D U . . .
H46A_2 H -0.2285 0.4816 0.5707 0.165 Uiso 1 1 calc R U . . .
H46B_2 H -0.2633 0.4993 0.5315 0.165 Uiso 1 1 calc R U . . .
H46C_2 H -0.2848 0.4609 0.5382 0.165 Uiso 1 1 calc R U . . .
C47_2 C -0.1613(9) 0.3931(3) 0.5586(4) 0.113(5) Uani 1 1 d D U . . .
H47_2 H -0.1167 0.3785 0.5720 0.135 Uiso 1 1 calc R U . . .
C48_2 C -0.1822(12) 0.3754(4) 0.5211(4) 0.177(9) Uani 1 1 d D U . . .
H48A_2 H -0.1366 0.3781 0.5068 0.265 Uiso 1 1 calc R U . . .
H48B_2 H -0.1908 0.3515 0.5253 0.265 Uiso 1 1 calc R U . . .
H48C_2 H -0.2326 0.3850 0.5069 0.265 Uiso 1 1 calc R U . . .
C49_2 C -0.2235(9) 0.3912(4) 0.5831(4) 0.130(6) Uani 1 1 d D U . . .
H49A_2 H -0.2042 0.4034 0.6065 0.195 Uiso 1 1 calc R U . . .
H49B_2 H -0.2750 0.4013 0.5705 0.195 Uiso 1 1 calc R U . . .
H49C_2 H -0.2332 0.3677 0.5889 0.195 Uiso 1 1 calc R U . . .
C51_2 C 0.0966(5) 0.4149(3) 0.8914(3) 0.060(3) Uani 1 1 d D U . . .
H51_2 H 0.0950 0.4013 0.9146 0.072 Uiso 1 1 calc R U . . .
C52_2 C 0.1599(7) 0.4417(3) 0.9015(4) 0.088(5) Uani 1 1 d D U . . .
H52A_2 H 0.1426 0.4566 0.9205 0.132 Uiso 1 1 calc R U . . .
H52B_2 H 0.2130 0.4314 0.9116 0.132 Uiso 1 1 calc R U . . .
H52C_2 H 0.1655 0.4548 0.8790 0.132 Uiso 1 1 calc R U . . .
C53_2 C 0.1217(7) 0.3917(3) 0.8623(3) 0.077(4) Uani 1 1 d D U . . .
H53A_2 H 0.0796 0.3743 0.8561 0.116 Uiso 1 1 calc R U . . .
H53B_2 H 0.1271 0.4046 0.8396 0.116 Uiso 1 1 calc R U . . .
H53C_2 H 0.1746 0.3812 0.8722 0.116 Uiso 1 1 calc R U . . .
C54_2 C -0.0309(7) 0.4694(3) 0.9064(3) 0.071(4) Uani 1 1 d D U . . .
H54_2 H 0.0149 0.4857 0.9055 0.086 Uiso 1 1 calc R U . . .
C55_2 C -0.0279(9) 0.4599(3) 0.9478(3) 0.102(5) Uani 1 1 d D U . . .
H55A_2 H 0.0239 0.4482 0.9568 0.154 Uiso 1 1 calc R U . . .
H55B_2 H -0.0309 0.4803 0.9627 0.154 Uiso 1 1 calc R U . . .
H55C_2 H -0.0746 0.4453 0.9503 0.154 Uiso 1 1 calc R U . . .
C56_2 C -0.1095(8) 0.4875(4) 0.8916(4) 0.114(6) Uani 1 1 d D U . . .
H56A_2 H -0.1101 0.4933 0.8651 0.171 Uiso 1 1 calc R U . . .
H56B_2 H -0.1567 0.4730 0.8938 0.171 Uiso 1 1 calc R U . . .
H56C_2 H -0.1130 0.5080 0.9062 0.171 Uiso 1 1 calc R U . . .
C57_2 C -0.0889(8) 0.3987(3) 0.8739(3) 0.108(5) Uani 1 1 d D U . . .
H57_2 H -0.1292 0.4137 0.8839 0.129 Uiso 1 1 calc R U . . .
C58_2 C -0.1457(8) 0.3924(3) 0.8394(3) 0.107(6) Uani 1 1 d D U . . .
H58A_2 H -0.1403 0.4102 0.8212 0.160 Uiso 1 1 calc R U . . .
H58B_2 H -0.1330 0.3707 0.8290 0.160 Uiso 1 1 calc R U . . .
H58C_2 H -0.2023 0.3921 0.8448 0.160 Uiso 1 1 calc R U . . .
C59_2 C -0.0854(8) 0.3755(4) 0.9058(4) 0.114(6) Uani 1 1 d D U . . .
H59A_2 H -0.0441 0.3833 0.9266 0.171 Uiso 1 1 calc R U . . .
H59B_2 H -0.1395 0.3745 0.9139 0.171 Uiso 1 1 calc R U . . .
H59C_2 H -0.0701 0.3531 0.8981 0.171 Uiso 1 1 calc R U . . .
Si1_3 Si 0.3893(2) 0.38521(9) 0.55091(9) 0.0522(11) Uani 1 1 d D U . . .
Si2_3 Si 0.4940(2) 0.40605(9) 0.87286(9) 0.0505(10) Uani 1 1 d D U . . .
C1_3 C 0.4356(6) 0.3704(3) 0.6343(3) 0.040(3) Uani 1 1 d D U . . .
C2_3 C 0.4166(6) 0.3738(3) 0.6006(2) 0.040(3) Uani 1 1 d D U . . .
C3_3 C 0.4877(6) 0.3817(3) 0.7926(3) 0.031(3) Uani 1 1 d D U . . .
C4_3 C 0.4886(6) 0.3895(3) 0.8249(2) 0.041(3) Uani 1 1 d D U . . .
C11_3 C 0.4514(5) 0.3685(2) 0.6745(2) 0.031(3) Uani 1 1 d D U . . .
C12_3 C 0.3856(5) 0.3700(2) 0.6938(2) 0.025(3) Uani 1 1 d D U . . .
N13_3 N 0.3051(4) 0.3695(2) 0.6752(2) 0.031(2) Uani 1 1 d D U . . .
H13_3 H 0.2970 0.3679 0.6505 0.038 Uiso 1 1 calc R U . . .
C14_3 C 0.2369(5) 0.3713(2) 0.6929(2) 0.027(3) Uani 1 1 d D U . . .
N15_3 N 0.1641(5) 0.3704(2) 0.6732(2) 0.034(2) Uani 1 1 d D U . . .
C16_3 C 0.0977(5) 0.3725(2) 0.6927(3) 0.032(3) Uani 1 1 d D U . . .
C17_3 C 0.0171(5) 0.3718(3) 0.6731(3) 0.047(3) Uani 1 1 d D U . . .
H17_3 H 0.0073 0.3696 0.6466 0.056 Uiso 1 1 calc R U . . .
C18_3 C -0.0467(6) 0.3742(3) 0.6923(3) 0.045(3) Uani 1 1 d D U . . .
F18_3 F -0.1256(4) 0.37425(18) 0.6734(2) 0.078(2) Uani 1 1 d D U . . .
F19_3 F -0.1010(3) 0.37903(15) 0.74802(19) 0.063(2) Uani 1 1 d D U . . .
C19_3 C -0.0339(6) 0.3770(3) 0.7310(3) 0.044(3) Uani 1 1 d D U . . .
C20_3 C 0.0429(5) 0.3769(2) 0.7508(3) 0.034(3) Uani 1 1 d D U . . .
H20_3 H 0.0507 0.3784 0.7774 0.041 Uiso 1 1 calc R U . . .
C21_3 C 0.1111(5) 0.3747(2) 0.7321(3) 0.029(3) Uani 1 1 d D U . . .
N22_3 N 0.1896(4) 0.37502(19) 0.7524(2) 0.028(2) Uani 1 1 d D U . . .
C23_3 C 0.2495(5) 0.3741(2) 0.7331(2) 0.024(3) Uani 1 1 d D U . . .
N24_3 N 0.3298(4) 0.37506(19) 0.7510(2) 0.030(2) Uani 1 1 d D U . . .
H24_3 H 0.3383 0.3773 0.7756 0.036 Uiso 1 1 calc R U . . .
C25_3 C 0.3983(5) 0.3728(2) 0.7332(2) 0.022(3) Uani 1 1 d D U . . .
C26_3 C 0.4768(5) 0.3746(2) 0.7532(2) 0.026(3) Uani 1 1 d D U . . .
C27_3 C 0.5474(5) 0.3721(2) 0.7340(3) 0.031(3) Uani 1 1 d D U . . .
C28_3 C 0.6293(5) 0.3729(2) 0.7538(3) 0.040(3) Uani 1 1 d D U . . .
H28_3 H 0.6388 0.3747 0.7804 0.048 Uiso 1 1 calc R U . . .
C29_3 C 0.6945(6) 0.3713(3) 0.7346(3) 0.050(3) Uani 1 1 d D U . . .
H29_3 H 0.7493 0.3718 0.7480 0.061 Uiso 1 1 calc R U . . .
C30_3 C 0.6811(6) 0.3688(3) 0.6958(3) 0.054(3) Uani 1 1 d D U . . .
H30_3 H 0.7271 0.3676 0.6829 0.064 Uiso 1 1 calc R U . . .
C31_3 C 0.6033(6) 0.3680(3) 0.6757(3) 0.048(3) Uani 1 1 d D U . . .
H31_3 H 0.5955 0.3664 0.6491 0.057 Uiso 1 1 calc R U . . .
C32_3 C 0.5344(5) 0.3695(3) 0.6947(3) 0.034(3) Uani 1 1 d D U . . .
C41_3 C 0.4879(6) 0.3979(3) 0.5345(3) 0.057(3) Uani 1 1 d D U . . .
H41_3 H 0.4730 0.4048 0.5076 0.069 Uiso 1 1 calc R U . . .
C42_3 C 0.5489(6) 0.3691(3) 0.5355(3) 0.061(4) Uani 1 1 d D U . . .
H42A_3 H 0.5217 0.3499 0.5217 0.091 Uiso 1 1 calc R U . . .
H42B_3 H 0.5959 0.3761 0.5237 0.091 Uiso 1 1 calc R U . . .
H42C_3 H 0.5683 0.3626 0.5616 0.091 Uiso 1 1 calc R U . . .
C43_3 C 0.5290(7) 0.4277(3) 0.5557(4) 0.082(4) Uani 1 1 d D U . . .
H43A_3 H 0.4892 0.4461 0.5549 0.124 Uiso 1 1 calc R U . . .
H43B_3 H 0.5483 0.4214 0.5819 0.124 Uiso 1 1 calc R U . . .
H43C_3 H 0.5759 0.4350 0.5440 0.124 Uiso 1 1 calc R U . . .
C44_3 C 0.3442(6) 0.3470(3) 0.5251(3) 0.059(3) Uani 1 1 d D U . . .
H44_3 H 0.3855 0.3286 0.5312 0.071 Uiso 1 1 calc R U . . .
C45_3 C 0.3298(8) 0.3509(3) 0.4823(3) 0.088(5) Uani 1 1 d D U . . .
H45A_3 H 0.3809 0.3584 0.4741 0.132 Uiso 1 1 calc R U . . .
H45B_3 H 0.3130 0.3293 0.4705 0.132 Uiso 1 1 calc R U . . .
H45C_3 H 0.2863 0.3675 0.4748 0.132 Uiso 1 1 calc R U . . .
C46_3 C 0.2654(7) 0.3353(4) 0.5385(4) 0.096(5) Uani 1 1 d D U . . .
H46A_3 H 0.2756 0.3329 0.5659 0.144 Uiso 1 1 calc R U . . .
H46B_3 H 0.2216 0.3518 0.5313 0.144 Uiso 1 1 calc R U . . .
H46C_3 H 0.2484 0.3136 0.5270 0.144 Uiso 1 1 calc R U . . .
C47_3 C 0.3160(9) 0.4211(3) 0.5469(4) 0.113(5) Uani 1 1 d D U . . .
H47_3 H 0.2672 0.4058 0.5417 0.135 Uiso 1 1 calc R U . . .
C48_3 C 0.2890(11) 0.4344(5) 0.5797(4) 0.175(9) Uani 1 1 d D U . . .
H48A_3 H 0.3089 0.4200 0.6013 0.263 Uiso 1 1 calc R U . . .
H48B_3 H 0.3110 0.4571 0.5844 0.263 Uiso 1 1 calc R U . . .
H48C_3 H 0.2286 0.4351 0.5757 0.263 Uiso 1 1 calc R U . . .
C49_3 C 0.2959(11) 0.4371(4) 0.5095(4) 0.155(8) Uani 1 1 d D U . . .
H49A_3 H 0.3202 0.4240 0.4910 0.233 Uiso 1 1 calc R U . . .
H49B_3 H 0.2359 0.4380 0.5020 0.233 Uiso 1 1 calc R U . . .
H49C_3 H 0.3183 0.4599 0.5107 0.233 Uiso 1 1 calc R U . . .
C51_3 C 0.4286(7) 0.4448(3) 0.8687(3) 0.085(4) Uani 1 1 d D U . . .
H51_3 H 0.4614 0.4605 0.8554 0.102 Uiso 1 1 calc R U . . .
C52_3 C 0.3493(7) 0.4428(3) 0.8424(3) 0.081(4) Uani 1 1 d D U . . .
H52A_3 H 0.3577 0.4304 0.8198 0.121 Uiso 1 1 calc R U . . .
H52B_3 H 0.3083 0.4311 0.8546 0.121 Uiso 1 1 calc R U . . .
H52C_3 H 0.3298 0.4654 0.8354 0.121 Uiso 1 1 calc R U . . .
C53_3 C 0.4249(9) 0.4631(4) 0.9048(4) 0.125(6) Uani 1 1 d D U . . .
H53A_3 H 0.4796 0.4632 0.9203 0.188 Uiso 1 1 calc R U . . .
H53B_3 H 0.4070 0.4863 0.8991 0.188 Uiso 1 1 calc R U . . .
H53C_3 H 0.3855 0.4519 0.9184 0.188 Uiso 1 1 calc R U . . .
C54_3 C 0.4597(7) 0.3712(3) 0.9017(3) 0.073(4) Uani 1 1 d D U . . .
H54_3 H 0.4973 0.3520 0.8987 0.087 Uiso 1 1 calc R U . . .
C55_3 C 0.3744(7) 0.3585(3) 0.8877(3) 0.088(5) Uani 1 1 d D U . . .
H55A_3 H 0.3684 0.3542 0.8607 0.132 Uiso 1 1 calc R U . . .
H55B_3 H 0.3652 0.3376 0.9008 0.132 Uiso 1 1 calc R U . . .
H55C_3 H 0.3339 0.3753 0.8925 0.132 Uiso 1 1 calc R U . . .
C56_3 C 0.4720(9) 0.3782(4) 0.9435(3) 0.111(6) Uani 1 1 d D U . . .
H56A_3 H 0.5282 0.3865 0.9517 0.166 Uiso 1 1 calc R U . . .
H56B_3 H 0.4323 0.3952 0.9487 0.166 Uiso 1 1 calc R U . . .
H56C_3 H 0.4636 0.3576 0.9570 0.166 Uiso 1 1 calc R U . . .
C57_3 C 0.6053(6) 0.4169(3) 0.8897(3) 0.070(4) Uani 1 1 d D U . . .
H57_3 H 0.6091 0.4280 0.9148 0.084 Uiso 1 1 calc R U . . .
C58_3 C 0.6583(7) 0.3855(3) 0.8946(4) 0.096(5) Uani 1 1 d D U . . .
H58A_3 H 0.6366 0.3699 0.9117 0.144 Uiso 1 1 calc R U . . .
H58B_3 H 0.6574 0.3746 0.8701 0.144 Uiso 1 1 calc R U . . .
H58C_3 H 0.7152 0.3915 0.9051 0.144 Uiso 1 1 calc R U . . .
C59_3 C 0.6389(8) 0.4411(3) 0.8632(3) 0.083(4) Uani 1 1 d D U . . .
H59A_3 H 0.6047 0.4613 0.8601 0.125 Uiso 1 1 calc R U . . .
H59B_3 H 0.6958 0.4472 0.8737 0.125 Uiso 1 1 calc R U . . .
H59C_3 H 0.6380 0.4303 0.8387 0.125 Uiso 1 1 calc R U . . .
Si1_4 Si -0.0157(2) 0.26142(9) 0.61795(9) 0.0547(11) Uani 1 1 d D U . . .
Si2_4 Si 0.1199(2) 0.29088(9) 0.94170(8) 0.0471(10) Uani 1 1 d D U . . .
C1_4 C 0.0013(5) 0.2849(2) 0.6987(2) 0.018(3) Uani 1 1 d D U . . .
C2_4 C -0.0046(6) 0.2774(3) 0.6661(2) 0.036(3) Uani 1 1 d D U . . .
C3_4 C 0.0673(6) 0.2991(3) 0.8575(2) 0.031(3) Uani 1 1 d D U . . .
C4_4 C 0.0877(6) 0.2979(3) 0.8910(2) 0.042(3) Uani 1 1 d D U . . .
C11_4 C 0.0139(5) 0.2916(2) 0.7383(2) 0.021(2) Uani 1 1 d D U . . .
C12_4 C 0.0938(5) 0.2935(2) 0.7574(2) 0.021(3) Uani 1 1 d D U . . .
N13_4 N 0.1603(4) 0.29110(19) 0.7379(2) 0.026(2) Uani 1 1 d D U . . .
H13_4 H 0.1496 0.2885 0.7133 0.031 Uiso 1 1 calc R U . . .
C14_4 C 0.2413(5) 0.2926(2) 0.7545(2) 0.021(2) Uani 1 1 d D U . . .
N15_4 N 0.2992(4) 0.29093(19) 0.7339(2) 0.029(2) Uani 1 1 d D U . . .
C16_4 C 0.3788(5) 0.2917(3) 0.7534(3) 0.037(3) Uani 1 1 d D U . . .
C17_4 C 0.4447(5) 0.2894(2) 0.7334(3) 0.033(3) Uani 1 1 d D U . . .
H17_4 H 0.4343 0.2880 0.7068 0.039 Uiso 1 1 calc R U . . .
C18_4 C 0.5228(5) 0.2892(3) 0.7516(3) 0.038(3) Uani 1 1 d D U . . .
F18_4 F 0.5888(3) 0.28702(15) 0.73350(19) 0.061(2) Uani 1 1 d D U . . .
F19_4 F 0.6189(3) 0.29278(17) 0.80817(19) 0.068(2) Uani 1 1 d D U . . .
C19_4 C 0.5394(6) 0.2921(3) 0.7906(3) 0.046(3) Uani 1 1 d D U . . .
C20_4 C 0.4773(5) 0.2949(2) 0.8109(3) 0.040(3) Uani 1 1 d D U . . .
H20_4 H 0.4894 0.2971 0.8375 0.048 Uiso 1 1 calc R U . . .
C21_4 C 0.3953(5) 0.2945(2) 0.7929(3) 0.032(3) Uani 1 1 d D U . . .
N22_4 N 0.3318(5) 0.2970(2) 0.8138(2) 0.031(2) Uani 1 1 d D U . . .
C23_4 C 0.2577(5) 0.2958(2) 0.7949(2) 0.025(3) Uani 1 1 d D U . . .
N24_4 N 0.1923(4) 0.2975(2) 0.8135(2) 0.029(2) Uani 1 1 d D U . . .
H24_4 H 0.2026 0.2985 0.8382 0.035 Uiso 1 1 calc R U . . .
C25_4 C 0.1104(5) 0.2976(2) 0.7965(2) 0.021(2) Uani 1 1 d D U . . .
C26_4 C 0.0458(5) 0.2985(2) 0.8172(2) 0.027(3) Uani 1 1 d D U . . .
C27_4 C -0.0384(5) 0.2978(2) 0.7982(2) 0.026(3) Uani 1 1 d D U . . .
C28_4 C -0.1047(6) 0.2997(3) 0.8182(3) 0.039(3) Uani 1 1 d D U . . .
H28_4 H -0.0946 0.3020 0.8448 0.047 Uiso 1 1 calc R U . . .
C29_4 C -0.1843(6) 0.2982(3) 0.7993(3) 0.045(3) Uani 1 1 d D U . . .
H29_4 H -0.2289 0.2993 0.8131 0.055 Uiso 1 1 calc R U . . .
C30_4 C -0.2006(6) 0.2951(3) 0.7603(3) 0.038(3) Uani 1 1 d D U . . .
H30_4 H -0.2559 0.2944 0.7476 0.046 Uiso 1 1 calc R U . . .
C31_4 C -0.1370(5) 0.2932(2) 0.7404(3) 0.030(3) Uani 1 1 d D U . . .
H31_4 H -0.1486 0.2909 0.7138 0.036 Uiso 1 1 calc R U . . .
C32_4 C -0.0543(5) 0.2945(2) 0.7584(2) 0.024(3) Uani 1 1 d D U . . .
C41_4 C -0.1296(6) 0.2533(3) 0.6030(3) 0.086(4) Uani 1 1 d D U . . .
H41_4 H -0.1367 0.2432 0.5773 0.103 Uiso 1 1 calc R U . . .
C42_4 C -0.1783(8) 0.2858(3) 0.6000(4) 0.114(5) Uani 1 1 d D U . . .
H42A_4 H -0.1549 0.3014 0.5835 0.171 Uiso 1 1 calc R U . . .
H42B_4 H -0.2360 0.2812 0.5894 0.171 Uiso 1 1 calc R U . . .
H42C_4 H -0.1755 0.2958 0.6250 0.171 Uiso 1 1 calc R U . . .
C43_4 C -0.1640(8) 0.2284(3) 0.6283(3) 0.103(5) Uani 1 1 d D U . . .
H43A_4 H -0.1315 0.2077 0.6298 0.155 Uiso 1 1 calc R U . . .
H43B_4 H -0.1610 0.2380 0.6535 0.155 Uiso 1 1 calc R U . . .
H43C_4 H -0.2215 0.2234 0.6180 0.155 Uiso 1 1 calc R U . . .
C44_4 C 0.0197(7) 0.2953(3) 0.5885(3) 0.071(4) Uani 1 1 d D U . . .
H44_4 H -0.0129 0.3156 0.5931 0.085 Uiso 1 1 calc R U . . .
C45_4 C 0.0011(10) 0.2893(4) 0.5462(3) 0.123(6) Uani 1 1 d D U . . .
H45A_4 H -0.0569 0.2830 0.5390 0.185 Uiso 1 1 calc R U . . .
H45B_4 H 0.0120 0.3098 0.5329 0.185 Uiso 1 1 calc R U . . .
H45C_4 H 0.0363 0.2712 0.5394 0.185 Uiso 1 1 calc R U . . .
C46_4 C 0.1096(7) 0.3051(3) 0.6004(4) 0.096(5) Uani 1 1 d D U . . .
H46A_4 H 0.1204 0.3089 0.6276 0.144 Uiso 1 1 calc R U . . .
H46B_4 H 0.1453 0.2871 0.5939 0.144 Uiso 1 1 calc R U . . .
H46C_4 H 0.1210 0.3258 0.5874 0.144 Uiso 1 1 calc R U . . .
C47_4 C 0.0449(7) 0.2212(3) 0.6208(3) 0.086(4) Uani 1 1 d D U . . .
H47_4 H 0.0126 0.2066 0.6357 0.103 Uiso 1 1 calc R U . . .
C48_4 C 0.0412(10) 0.2020(4) 0.5854(4) 0.147(7) Uani 1 1 d D U . . .
H48A_4 H -0.0149 0.2029 0.5712 0.221 Uiso 1 1 calc R U . . .
H48B_4 H 0.0798 0.2117 0.5703 0.221 Uiso 1 1 calc R U . . .
H48C_4 H 0.0562 0.1786 0.5912 0.221 Uiso 1 1 calc R U . . .
C49_4 C 0.1285(7) 0.2215(3) 0.6450(4) 0.098(5) Uani 1 1 d D U . . .
H49A_4 H 0.1262 0.2346 0.6678 0.146 Uiso 1 1 calc R U . . .
H49B_4 H 0.1452 0.1985 0.6520 0.146 Uiso 1 1 calc R U . . .
H49C_4 H 0.1687 0.2316 0.6310 0.146 Uiso 1 1 calc R U . . .
C51_4 C 0.0304(6) 0.2710(2) 0.9598(3) 0.051(3) Uani 1 1 d D U . . .
H51_4 H 0.0502 0.2647 0.9865 0.061 Uiso 1 1 calc R U . . .
C52_4 C -0.0003(8) 0.2391(3) 0.9392(4) 0.102(5) Uani 1 1 d D U . . .
H52A_4 H 0.0460 0.2236 0.9391 0.153 Uiso 1 1 calc R U . . .
H52B_4 H -0.0420 0.2285 0.9519 0.153 Uiso 1 1 calc R U . . .
H52C_4 H -0.0246 0.2445 0.9133 0.153 Uiso 1 1 calc R U . . .
C53_4 C -0.0421(7) 0.2948(3) 0.9597(4) 0.081(4) Uani 1 1 d D U . . .
H53A_4 H -0.0228 0.3155 0.9729 0.122 Uiso 1 1 calc R U . . .
H53B_4 H -0.0663 0.3001 0.9337 0.122 Uiso 1 1 calc R U . . .
H53C_4 H -0.0837 0.2841 0.9724 0.122 Uiso 1 1 calc R U . . .
C54_4 C 0.1459(6) 0.3323(2) 0.9653(2) 0.049(3) Uani 1 1 d D U . . .
H54_4 H 0.0982 0.3474 0.9563 0.059 Uiso 1 1 calc R U . . .
C55_4 C 0.1535(8) 0.3314(3) 1.0083(2) 0.077(4) Uani 1 1 d D U . . .
H55A_4 H 0.1047 0.3205 1.0154 0.115 Uiso 1 1 calc R U . . .
H55B_4 H 0.2029 0.3187 1.0189 0.115 Uiso 1 1 calc R U . . .
H55C_4 H 0.1577 0.3543 1.0182 0.115 Uiso 1 1 calc R U . . .
C56_4 C 0.2213(7) 0.3492(3) 0.9538(3) 0.083(4) Uani 1 1 d D U . . .
H56A_4 H 0.2156 0.3496 0.9263 0.124 Uiso 1 1 calc R U . . .
H56B_4 H 0.2258 0.3722 0.9635 0.124 Uiso 1 1 calc R U . . .
H56C_4 H 0.2710 0.3366 0.9642 0.124 Uiso 1 1 calc R U . . .
C57_4 C 0.2140(7) 0.2639(3) 0.9469(3) 0.088(4) Uani 1 1 d D U . . .
H57_4 H 0.2574 0.2806 0.9433 0.106 Uiso 1 1 calc R U . . .
C58_4 C 0.2441(9) 0.2522(4) 0.9862(3) 0.139(7) Uani 1 1 d D U . . .
H58A_4 H 0.2368 0.2701 1.0040 0.208 Uiso 1 1 calc R U . . .
H58B_4 H 0.2126 0.2324 0.9916 0.208 Uiso 1 1 calc R U . . .
H58C_4 H 0.3027 0.2463 0.9888 0.208 Uiso 1 1 calc R U . . .
C59_4 C 0.2208(10) 0.2397(4) 0.9166(4) 0.148(8) Uani 1 1 d D U . . .
H59A_4 H 0.1995 0.2500 0.8922 0.222 Uiso 1 1 calc R U . . .
H59B_4 H 0.2788 0.2336 0.9173 0.222 Uiso 1 1 calc R U . . .
H59C_4 H 0.1886 0.2196 0.9201 0.222 Uiso 1 1 calc R U . . .
Si1_5 Si 0.4922(2) 0.22781(9) 0.60852(9) 0.0545(11) Uani 1 1 d D U . . .
Si2_5 Si 0.6177(2) 0.23742(8) 0.92864(9) 0.0480(10) Uani 1 1 d D U . . .
C1_5 C 0.5030(6) 0.2101(2) 0.6910(2) 0.026(3) Uani 1 1 d D U . . .
C2_5 C 0.4986(6) 0.2154(3) 0.6580(2) 0.040(3) Uani 1 1 d D U . . .
C3_5 C 0.5555(6) 0.2131(3) 0.8496(2) 0.037(3) Uani 1 1 d D U . . .
C4_5 C 0.5782(6) 0.2193(3) 0.8824(2) 0.041(3) Uani 1 1 d D U . . .
C11_5 C 0.5119(5) 0.2068(2) 0.7310(2) 0.025(3) Uani 1 1 d D U . . .
C12_5 C 0.5909(5) 0.2064(2) 0.7510(2) 0.020(2) Uani 1 1 d D U . . .
N13_5 N 0.6599(4) 0.20638(19) 0.7334(2) 0.029(2) Uani 1 1 d D U . . .
H13_5 H 0.6522 0.2058 0.7087 0.034 Uiso 1 1 calc R U . . .
C14_5 C 0.7401(5) 0.2072(2) 0.7520(2) 0.025(3) Uani 1 1 d D U . . .
N15_5 N 0.8007(5) 0.20667(19) 0.7330(2) 0.030(2) Uani 1 1 d D U . . .
C16_5 C 0.8787(5) 0.2081(2) 0.7542(3) 0.032(3) Uani 1 1 d D U . . .
C17_5 C 0.9476(5) 0.2087(2) 0.7360(3) 0.041(3) Uani 1 1 d D U . . .
H17_5 H 0.9406 0.2076 0.7093 0.050 Uiso 1 1 calc R U . . .
C18_5 C 1.0244(6) 0.2109(3) 0.7563(3) 0.045(3) Uani 1 1 d D U . . .
F18_5 F 1.0923(4) 0.21159(16) 0.7394(2) 0.071(2) Uani 1 1 d D U . . .
F19_5 F 1.1141(4) 0.21405(17) 0.8140(2) 0.080(2) Uani 1 1 d D U . . .
C19_5 C 1.0355(6) 0.2118(3) 0.7950(3) 0.053(3) Uani 1 1 d D U . . .
C20_5 C 0.9710(5) 0.2116(3) 0.8138(3) 0.043(3) Uani 1 1 d D U . . .
H20_5 H 0.9799 0.2130 0.8404 0.051 Uiso 1 1 calc R U . . .
C21_5 C 0.8904(5) 0.2092(2) 0.7938(3) 0.034(3) Uani 1 1 d D U . . .
N22_5 N 0.8245(5) 0.2090(2) 0.8130(2) 0.034(2) Uani 1 1 d D U . . .
C23_5 C 0.7523(5) 0.2083(2) 0.7924(2) 0.029(3) Uani 1 1 d D U . . .
N24_5 N 0.6838(4) 0.2081(2) 0.8094(2) 0.030(2) Uani 1 1 d D U . . .
H24_5 H 0.6912 0.2086 0.8341 0.036 Uiso 1 1 calc R U . . .
C25_5 C 0.6033(5) 0.2073(2) 0.7906(2) 0.021(2) Uani 1 1 d D U . . .
C26_5 C 0.5372(5) 0.2081(2) 0.8098(2) 0.025(3) Uani 1 1 d D U . . .
C27_5 C 0.4546(5) 0.2066(2) 0.7899(2) 0.027(3) Uani 1 1 d D U . . .
C28_5 C 0.3854(5) 0.2066(3) 0.8086(3) 0.039(3) Uani 1 1 d D U . . .
H28_5 H 0.3931 0.2072 0.8353 0.047 Uiso 1 1 calc R U . . .
C29_5 C 0.3074(6) 0.2057(3) 0.7886(3) 0.046(3) Uani 1 1 d D U . . .
H29_5 H 0.2611 0.2057 0.8013 0.055 Uiso 1 1 calc R U . . .
C30_5 C 0.2960(6) 0.2048(2) 0.7496(3) 0.040(3) Uani 1 1 d D U . . .
H30_5 H 0.2416 0.2043 0.7359 0.048 Uiso 1 1 calc R U . . .
C31_5 C 0.3607(5) 0.2045(2) 0.7306(3) 0.033(3) Uani 1 1 d D U . . .
H31_5 H 0.3512 0.2031 0.7040 0.040 Uiso 1 1 calc R U . . .
C32_5 C 0.4421(5) 0.2064(2) 0.7502(2) 0.023(2) Uani 1 1 d D U . . .
C41_5 C 0.3863(6) 0.2456(3) 0.5936(3) 0.078(4) Uani 1 1 d D U . . .
H41_5 H 0.3844 0.2555 0.5680 0.093 Uiso 1 1 calc R U . . .
C42_5 C 0.3218(7) 0.2179(3) 0.5908(4) 0.095(5) Uani 1 1 d D U . . .
H42A_5 H 0.3358 0.2003 0.5740 0.142 Uiso 1 1 calc R U . . .
H42B_5 H 0.3206 0.2085 0.6158 0.142 Uiso 1 1 calc R U . . .
H42C_5 H 0.2675 0.2272 0.5807 0.142 Uiso 1 1 calc R U . . .
C43_5 C 0.3651(8) 0.2731(3) 0.6195(4) 0.101(5) Uani 1 1 d D U . . .
H43A_5 H 0.4069 0.2909 0.6212 0.151 Uiso 1 1 calc R U . . .
H43B_5 H 0.3109 0.2825 0.6095 0.151 Uiso 1 1 calc R U . . .
H43C_5 H 0.3640 0.2638 0.6446 0.151 Uiso 1 1 calc R U . . .
C44_5 C 0.5101(7) 0.1892(3) 0.5812(3) 0.070(4) Uani 1 1 d D U . . .
H44_5 H 0.4653 0.1731 0.5846 0.084 Uiso 1 1 calc R U . . .
C45_5 C 0.5031(10) 0.1954(4) 0.5393(3) 0.131(7) Uani 1 1 d D U . . .
H45A_5 H 0.4503 0.2063 0.5300 0.197 Uiso 1 1 calc R U . . .
H45B_5 H 0.5484 0.2098 0.5344 0.197 Uiso 1 1 calc R U . . .
H45C_5 H 0.5059 0.1739 0.5262 0.197 Uiso 1 1 calc R U . . .
C46_5 C 0.5909(8) 0.1722(3) 0.5969(4) 0.098(5) Uani 1 1 d D U . . .
H46A_5 H 0.5935 0.1686 0.6240 0.148 Uiso 1 1 calc R U . . .
H46B_5 H 0.5944 0.1506 0.5844 0.148 Uiso 1 1 calc R U . . .
H46C_5 H 0.6370 0.1865 0.5925 0.148 Uiso 1 1 calc R U . . .
C47_5 C 0.5753(7) 0.2596(3) 0.6057(3) 0.071(4) Uani 1 1 d D U . . .
H47_5 H 0.6246 0.2460 0.6022 0.086 Uiso 1 1 calc R U . . .
C48_5 C 0.5593(9) 0.2818(4) 0.5712(4) 0.126(6) Uani 1 1 d D U . . .
H48A_5 H 0.5412 0.2680 0.5490 0.190 Uiso 1 1 calc R U . . .
H48B_5 H 0.5162 0.2981 0.5742 0.190 Uiso 1 1 calc R U . . .
H48C_5 H 0.6100 0.2937 0.5683 0.190 Uiso 1 1 calc R U . . .
C49_5 C 0.6031(10) 0.2794(4) 0.6405(3) 0.132(7) Uani 1 1 d D U . . .
H49A_5 H 0.6128 0.2643 0.6622 0.198 Uiso 1 1 calc R U . . .
H49B_5 H 0.6542 0.2913 0.6382 0.198 Uiso 1 1 calc R U . . .
H49C_5 H 0.5604 0.2957 0.6441 0.198 Uiso 1 1 calc R U . . .
C51_5 C 0.5272(6) 0.2474(3) 0.9522(3) 0.066(3) Uani 1 1 d D U . . .
H51_5 H 0.5498 0.2573 0.9773 0.079 Uiso 1 1 calc R U . . .
C52_5 C 0.4702(8) 0.2735(3) 0.9315(4) 0.097(5) Uani 1 1 d D U . . .
H52A_5 H 0.5022 0.2933 0.9268 0.146 Uiso 1 1 calc R U . . .
H52B_5 H 0.4431 0.2642 0.9075 0.146 Uiso 1 1 calc R U . . .
H52C_5 H 0.4284 0.2798 0.9468 0.146 Uiso 1 1 calc R U . . .
C53_5 C 0.4784(8) 0.2166(3) 0.9597(4) 0.089(5) Uani 1 1 d D U . . .
H53A_5 H 0.5158 0.1999 0.9731 0.134 Uiso 1 1 calc R U . . .
H53B_5 H 0.4366 0.2228 0.9751 0.134 Uiso 1 1 calc R U . . .
H53C_5 H 0.4513 0.2072 0.9358 0.134 Uiso 1 1 calc R U . . .
C54_5 C 0.6707(7) 0.2775(3) 0.9184(3) 0.071(4) Uani 1 1 d D U . . .
H54_5 H 0.6274 0.2905 0.9017 0.085 Uiso 1 1 calc R U . . .
C55_5 C 0.7388(8) 0.2730(3) 0.8954(3) 0.095(5) Uani 1 1 d D U . . .
H55A_5 H 0.7198 0.2583 0.8740 0.142 Uiso 1 1 calc R U . . .
H55B_5 H 0.7539 0.2949 0.8862 0.142 Uiso 1 1 calc R U . . .
H55C_5 H 0.7869 0.2630 0.9111 0.142 Uiso 1 1 calc R U . . .
C56_5 C 0.6956(10) 0.2999(3) 0.9517(4) 0.123(6) Uani 1 1 d D U . . .
H56A_5 H 0.6495 0.3021 0.9658 0.184 Uiso 1 1 calc R U . . .
H56B_5 H 0.7432 0.2902 0.9680 0.184 Uiso 1 1 calc R U . . .
H56C_5 H 0.7103 0.3221 0.9431 0.184 Uiso 1 1 calc R U . . .
C57_5 C 0.6850(7) 0.2058(3) 0.9567(3) 0.072(4) Uani 1 1 d D U . . .
H57_5 H 0.6459 0.1882 0.9629 0.086 Uiso 1 1 calc R U . . .
C58_5 C 0.7434(8) 0.1873(3) 0.9362(3) 0.100(5) Uani 1 1 d D U . . .
H58A_5 H 0.7140 0.1796 0.9119 0.150 Uiso 1 1 calc R U . . .
H58B_5 H 0.7884 0.2023 0.9321 0.150 Uiso 1 1 calc R U . . .
H58C_5 H 0.7661 0.1680 0.9512 0.150 Uiso 1 1 calc R U . . .
C59_5 C 0.7274(9) 0.2183(4) 0.9946(3) 0.123(6) Uani 1 1 d D U . . .
H59A_5 H 0.6874 0.2302 1.0072 0.184 Uiso 1 1 calc R U . . .
H59B_5 H 0.7500 0.1993 1.0100 0.184 Uiso 1 1 calc R U . . .
H59C_5 H 0.7722 0.2336 0.9910 0.184 Uiso 1 1 calc R U . . .
Si1_6 Si 0.8383(2) 0.09814(10) 0.56578(9) 0.0568(11) Uani 1 1 d D U . . .
Si2_6 Si 1.0571(2) 0.10935(8) 0.88497(8) 0.0495(10) Uani 1 1 d D U . . .
C1_6 C 0.9176(6) 0.1215(3) 0.6429(2) 0.032(3) Uani 1 1 d D U . . .
C2_6 C 0.8886(6) 0.1156(3) 0.6108(2) 0.046(3) Uani 1 1 d D U . . .
C3_6 C 1.0014(6) 0.1223(2) 0.8015(2) 0.024(3) Uani 1 1 d D U . . .
C4_6 C 1.0188(6) 0.1177(2) 0.8350(2) 0.032(3) Uani 1 1 d D U . . .
C11_6 C 0.9418(5) 0.1255(2) 0.6826(2) 0.027(3) Uani 1 1 d D U . . .
C12_6 C 0.8802(5) 0.1263(2) 0.7048(2) 0.020(2) Uani 1 1 d D U . . .
N13_6 N 0.7983(4) 0.1254(2) 0.6890(2) 0.030(2) Uani 1 1 d D U . . .
H13_6 H 0.7863 0.1249 0.6643 0.036 Uiso 1 1 calc R U . . .
C14_6 C 0.7344(5) 0.1253(2) 0.7090(2) 0.020(3) Uani 1 1 d D U . . .
N15_6 N 0.6593(4) 0.1249(2) 0.6910(2) 0.028(2) Uani 1 1 d D U . . .
C16_6 C 0.5981(5) 0.1241(2) 0.7130(3) 0.029(3) Uani 1 1 d D U . . .
C17_6 C 0.5153(5) 0.1229(2) 0.6957(3) 0.037(3) Uani 1 1 d D U . . .
H17_6 H 0.5015 0.1226 0.6690 0.044 Uiso 1 1 calc R U . . .
C18_6 C 0.4554(5) 0.1221(3) 0.7174(3) 0.035(3) Uani 1 1 d D U . . .
F18_6 F 0.3745(3) 0.12077(15) 0.70130(18) 0.0556(19) Uani 1 1 d D U . . .
F19_6 F 0.4107(3) 0.12232(15) 0.77599(18) 0.0557(19) Uani 1 1 d D U . . .
C19_6 C 0.4748(6) 0.1232(2) 0.7563(3) 0.035(3) Uani 1 1 d D U . . .
C20_6 C 0.5532(5) 0.1245(2) 0.7741(3) 0.034(3) Uani 1 1 d D U . . .
H20_6 H 0.5649 0.1254 0.8007 0.041 Uiso 1 1 calc R U . . .
C21_6 C 0.6174(5) 0.1245(3) 0.7526(3) 0.031(3) Uani 1 1 d D U . . .
N22_6 N 0.6983(4) 0.12564(19) 0.7707(2) 0.027(2) Uani 1 1 d D U . . .
C23_6 C 0.7544(5) 0.1252(2) 0.7492(2) 0.020(3) Uani 1 1 d D U . . .
N24_6 N 0.8365(4) 0.12518(19) 0.7650(2) 0.026(2) Uani 1 1 d D U . . .
H24_6 H 0.8487 0.1246 0.7896 0.031 Uiso 1 1 calc R U . . .
C25_6 C 0.9016(5) 0.1260(2) 0.7444(2) 0.019(2) Uani 1 1 d D U . . .
C26_6 C 0.9824(5) 0.1253(2) 0.7613(2) 0.023(3) Uani 1 1 d D U . . .
C27_6 C 1.0480(5) 0.1266(2) 0.7390(2) 0.029(3) Uani 1 1 d D U . . .
C28_6 C 1.1318(5) 0.1270(2) 0.7558(3) 0.036(3) Uani 1 1 d D U . . .
H28_6 H 1.1459 0.1270 0.7824 0.043 Uiso 1 1 calc R U . . .
C29_6 C 1.1930(6) 0.1272(3) 0.7341(3) 0.041(3) Uani 1 1 d D U . . .
H29_6 H 1.2492 0.1270 0.7457 0.050 Uiso 1 1 calc R U . . .
C30_6 C 1.1724(6) 0.1278(3) 0.6946(3) 0.039(3) Uani 1 1 d D U . . .
H30_6 H 1.2148 0.1287 0.6795 0.046 Uiso 1 1 calc R U . . .
C31_6 C 1.0919(5) 0.1271(3) 0.6781(3) 0.039(3) Uani 1 1 d D U . . .
H31_6 H 1.0791 0.1268 0.6514 0.046 Uiso 1 1 calc R U . . .
C32_6 C 1.0268(5) 0.1268(2) 0.6993(2) 0.028(3) Uani 1 1 d D U . . .
C41_6 C 0.9182(7) 0.0859(3) 0.5367(3) 0.083(4) Uani 1 1 d D U . . .
H41_6 H 0.8892 0.0763 0.5126 0.100 Uiso 1 1 calc R U . . .
C42_6 C 0.9674(10) 0.1157(3) 0.5272(4) 0.138(6) Uani 1 1 d D U . . .
H42A_6 H 0.9298 0.1330 0.5150 0.207 Uiso 1 1 calc R U . . .
H42B_6 H 0.9993 0.1249 0.5503 0.207 Uiso 1 1 calc R U . . .
H42C_6 H 1.0051 0.1087 0.5102 0.207 Uiso 1 1 calc R U . . .
C43_6 C 0.9779(9) 0.0597(4) 0.5555(5) 0.139(7) Uani 1 1 d D U . . .
H43A_6 H 0.9469 0.0401 0.5619 0.209 Uiso 1 1 calc R U . . .
H43B_6 H 1.0155 0.0530 0.5384 0.209 Uiso 1 1 calc R U . . .
H43C_6 H 1.0097 0.0691 0.5785 0.209 Uiso 1 1 calc R U . . .
C44_6 C 0.7618(7) 0.1300(3) 0.5432(3) 0.086(4) Uani 1 1 d D U . . .
H44_6 H 0.7164 0.1298 0.5587 0.103 Uiso 1 1 calc R U . . .
C45_6 C 0.7903(9) 0.1656(3) 0.5438(4) 0.110(6) Uani 1 1 d D U . . .
H45A_6 H 0.8161 0.1716 0.5693 0.165 Uiso 1 1 calc R U . . .
H45B_6 H 0.8306 0.1682 0.5267 0.165 Uiso 1 1 calc R U . . .
H45C_6 H 0.7430 0.1803 0.5357 0.165 Uiso 1 1 calc R U . . .
C46_6 C 0.7209(11) 0.1191(4) 0.5038(4) 0.157(8) Uani 1 1 d D U . . .
H46A_6 H 0.7030 0.0957 0.5045 0.235 Uiso 1 1 calc R U . . .
H46B_6 H 0.6729 0.1334 0.4954 0.235 Uiso 1 1 calc R U . . .
H46C_6 H 0.7605 0.1213 0.4863 0.235 Uiso 1 1 calc R U . . .
C47_6 C 0.7774(8) 0.0601(3) 0.5766(4) 0.101(5) Uani 1 1 d D U . . .
H47_6 H 0.7523 0.0499 0.5521 0.121 Uiso 1 1 calc R U . . .
C48_6 C 0.7074(10) 0.0686(4) 0.5979(5) 0.168(8) Uani 1 1 d D U . . .
H48A_6 H 0.6730 0.0862 0.5845 0.252 Uiso 1 1 calc R U . . .
H48B_6 H 0.6738 0.0485 0.5999 0.252 Uiso 1 1 calc R U . . .
H48C_6 H 0.7303 0.0764 0.6232 0.252 Uiso 1 1 calc R U . . .
C49_6 C 0.8242(12) 0.0338(5) 0.5990(7) 0.252(13) Uani 1 1 d D U . . .
H49A_6 H 0.8709 0.0269 0.5868 0.378 Uiso 1 1 calc R U . . .
H49B_6 H 0.8449 0.0423 0.6242 0.378 Uiso 1 1 calc R U . . .
H49C_6 H 0.7884 0.0144 0.6008 0.378 Uiso 1 1 calc R U . . .
C51_6 C 1.1743(6) 0.1107(3) 0.8910(3) 0.073(4) Uani 1 1 d D U . . .
H51_6 H 1.1957 0.1069 0.9182 0.088 Uiso 1 1 calc R U . . .
C52_6 C 1.2047(8) 0.1448(3) 0.8808(4) 0.097(5) Uani 1 1 d D U . . .
H52A_6 H 1.1815 0.1622 0.8953 0.146 Uiso 1 1 calc R U . . .
H52B_6 H 1.2650 0.1455 0.8866 0.146 Uiso 1 1 calc R U . . .
H52C_6 H 1.1871 0.1489 0.8539 0.146 Uiso 1 1 calc R U . . .
C53_6 C 1.2091(8) 0.0830(3) 0.8688(4) 0.103(5) Uani 1 1 d D U . . .
H53A_6 H 1.1886 0.0612 0.8759 0.155 Uiso 1 1 calc R U . . .
H53B_6 H 1.1915 0.0867 0.8419 0.155 Uiso 1 1 calc R U . . .
H53C_6 H 1.2694 0.0833 0.8746 0.155 Uiso 1 1 calc R U . . .
C54_6 C 1.0217(8) 0.0668(3) 0.8958(4) 0.104(5) Uani 1 1 d D U . . .
H54_6 H 1.0552 0.0537 0.8800 0.124 Uiso 1 1 calc R U . . .
C55_6 C 0.9424(9) 0.0540(4) 0.8799(4) 0.157(9) Uani 1 1 d D U . . .
H55A_6 H 0.9241 0.0648 0.8556 0.235 Uiso 1 1 calc R U . . .
H55B_6 H 0.9460 0.0298 0.8765 0.235 Uiso 1 1 calc R U . . .
H55C_6 H 0.9029 0.0589 0.8969 0.235 Uiso 1 1 calc R U . . .
C56_6 C 1.0595(9) 0.0528(3) 0.9336(3) 0.117(6) Uani 1 1 d D U . . .
H56A_6 H 1.1134 0.0633 0.9416 0.176 Uiso 1 1 calc R U . . .
H56B_6 H 1.0232 0.0577 0.9520 0.176 Uiso 1 1 calc R U . . .
H56C_6 H 1.0663 0.0285 0.9316 0.176 Uiso 1 1 calc R U . . .
C57_6 C 1.0174(7) 0.1438(3) 0.9122(3) 0.073(4) Uani 1 1 d D U . . .
H57_6 H 1.0420 0.1649 0.9037 0.088 Uiso 1 1 calc R U . . .
C58_6 C 0.9257(8) 0.1492(4) 0.9043(4) 0.126(6) Uani 1 1 d D U . . .
H58A_6 H 0.9074 0.1504 0.8771 0.189 Uiso 1 1 calc R U . . .
H58B_6 H 0.8980 0.1304 0.9147 0.189 Uiso 1 1 calc R U . . .
H58C_6 H 0.9119 0.1702 0.9161 0.189 Uiso 1 1 calc R U . . .
C59_6 C 1.0486(9) 0.1417(4) 0.9544(3) 0.114(6) Uani 1 1 d D U . . .
H59A_6 H 1.1084 0.1383 0.9588 0.171 Uiso 1 1 calc R U . . .
H59B_6 H 1.0356 0.1627 0.9665 0.171 Uiso 1 1 calc R U . . .
H59C_6 H 1.0217 0.1230 0.9651 0.171 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1_1 C2_1 1.833(8) . ?
Si1_1 C47_1 1.852(9) . ?
Si1_1 C44_1 1.882(9) . ?
Si1_1 C41_1 1.889(9) . ?
Si2_1 C4_1 1.836(9) . ?
Si2_1 C54_1 1.853(10) . ?
Si2_1 C51_1 1.866(10) . ?
Si2_1 C57_1 1.934(11) . ?
C1_1 C2_1 1.206(9) . ?
C1_1 C11_1 1.435(9) . ?
C3_1 C4_1 1.208(9) . ?
C3_1 C26_1 1.443(10) . ?
C11_1 C12_1 1.369(9) . ?
C11_1 C32_1 1.434(9) . ?
C12_1 N13_1 1.387(9) . ?
C12_1 C25_1 1.418(10) . ?
N13_1 C14_1 1.384(9) . ?
N13_1 H13_1 0.8800 . ?
C14_1 N15_1 1.297(9) . ?
C14_1 C23_1 1.425(10) . ?
N15_1 C16_1 1.392(9) . ?
C16_1 C21_1 1.402(10) . ?
C16_1 C17_1 1.410(10) . ?
C17_1 C18_1 1.347(10) . ?
C17_1 H17_1 0.9500 . ?
C18_1 F18_1 1.356(9) . ?
C18_1 C19_1 1.387(11) . ?
F19_1 C19_1 1.346(9) . ?
C19_1 C20_1 1.349(10) . ?
C20_1 C21_1 1.408(10) . ?
C20_1 H20_1 0.9500 . ?
C21_1 N22_1 1.370(9) . ?
N22_1 C23_1 1.302(9) . ?
C23_1 N24_1 1.371(9) . ?
N24_1 C25_1 1.393(9) . ?
N24_1 H24_1 0.8800 . ?
C25_1 C26_1 1.371(9) . ?
C26_1 C27_1 1.439(9) . ?
C27_1 C28_1 1.410(10) . ?
C27_1 C32_1 1.420(10) . ?
C28_1 C29_1 1.368(10) . ?
C28_1 H28_1 0.9500 . ?
C29_1 C30_1 1.407(10) . ?
C29_1 H29_1 0.9500 . ?
C30_1 C31_1 1.374(10) . ?
C30_1 H30_1 0.9500 . ?
C31_1 C32_1 1.415(10) . ?
C31_1 H31_1 0.9500 . ?
C41_1 C42_1 1.517(11) . ?
C41_1 C43_1 1.525(11) . ?
C41_1 H41_1 1.0000 . ?
C42_1 H42A_1 0.9800 . ?
C42_1 H42B_1 0.9800 . ?
C42_1 H42C_1 0.9800 . ?
C43_1 H43A_1 0.9800 . ?
C43_1 H43B_1 0.9800 . ?
C43_1 H43C_1 0.9800 . ?
C44_1 C46_1 1.520(11) . ?
C44_1 C45_1 1.526(10) . ?
C44_1 H44_1 1.0000 . ?
C45_1 H45A_1 0.9800 . ?
C45_1 H45B_1 0.9800 . ?
C45_1 H45C_1 0.9800 . ?
C46_1 H46A_1 0.9800 . ?
C46_1 H46B_1 0.9800 . ?
C46_1 H46C_1 0.9800 . ?
C47_1 C48_1 1.436(11) . ?
C47_1 C49_1 1.504(11) . ?
C47_1 H47_1 1.0000 . ?
C48_1 H48A_1 0.9800 . ?
C48_1 H48B_1 0.9800 . ?
C48_1 H48C_1 0.9800 . ?
C49_1 H49A_1 0.9800 . ?
C49_1 H49B_1 0.9800 . ?
C49_1 H49C_1 0.9800 . ?
C51_1 C52_1 1.483(12) . ?
C51_1 C53_1 1.506(12) . ?
C51_1 H51_1 1.0000 . ?
C52_1 H52A_1 0.9800 . ?
C52_1 H52B_1 0.9800 . ?
C52_1 H52C_1 0.9800 . ?
C53_1 H53A_1 0.9800 . ?
C53_1 H53B_1 0.9800 . ?
C53_1 H53C_1 0.9800 . ?
C54_1 C55_1 1.510(12) . ?
C54_1 C56_1 1.539(12) . ?
C54_1 H54_1 1.0000 . ?
C55_1 H55A_1 0.9800 . ?
C55_1 H55B_1 0.9800 . ?
C55_1 H55C_1 0.9800 . ?
C56_1 H56A_1 0.9800 . ?
C56_1 H56B_1 0.9800 . ?
C56_1 H56C_1 0.9800 . ?
C57_1 C58_1 1.483(12) . ?
C57_1 C59_1 1.517(13) . ?
C57_1 H57_1 1.0000 . ?
C58_1 H58A_1 0.9800 . ?
C58_1 H58B_1 0.9800 . ?
C58_1 H58C_1 0.9800 . ?
C59_1 H59A_1 0.9800 . ?
C59_1 H59B_1 0.9800 . ?
C59_1 H59C_1 0.9800 . ?
Si1_2 C2_2 1.834(9) . ?
Si1_2 C41_2 1.864(9) . ?
Si1_2 C44_2 1.864(9) . ?
Si1_2 C47_2 1.884(10) . ?
Si2_2 C4_2 1.830(9) . ?
Si2_2 C57_2 1.865(9) . ?
Si2_2 C54_2 1.880(9) . ?
Si2_2 C51_2 1.893(9) . ?
C1_2 C2_2 1.201(9) . ?
C1_2 C11_2 1.425(10) . ?
C3_2 C4_2 1.198(9) . ?
C3_2 C26_2 1.431(10) . ?
C11_2 C12_2 1.382(9) . ?
C11_2 C32_2 1.436(10) . ?
C12_2 N13_2 1.395(9) . ?
C12_2 C25_2 1.414(10) . ?
N13_2 C14_2 1.360(9) . ?
N13_2 H13_2 0.8800 . ?
C14_2 N15_2 1.299(9) . ?
C14_2 C23_2 1.438(10) . ?
N15_2 C16_2 1.386(9) . ?
C16_2 C21_2 1.403(10) . ?
C16_2 C17_2 1.410(10) . ?
C17_2 C18_2 1.346(10) . ?
C17_2 H17_2 0.9500 . ?
C18_2 F18_2 1.359(9) . ?
C18_2 C19_2 1.385(11) . ?
F19_2 C19_2 1.358(9) . ?
C19_2 C20_2 1.351(10) . ?
C20_2 C21_2 1.397(10) . ?
C20_2 H20_2 0.9500 . ?
C21_2 N22_2 1.379(9) . ?
N22_2 C23_2 1.297(9) . ?
C23_2 N24_2 1.367(9) . ?
N24_2 C25_2 1.388(9) . ?
N24_2 H24_2 0.8800 . ?
C25_2 C26_2 1.387(9) . ?
C26_2 C27_2 1.447(9) . ?
C27_2 C28_2 1.412(10) . ?
C27_2 C32_2 1.414(10) . ?
C28_2 C29_2 1.367(10) . ?
C28_2 H28_2 0.9500 . ?
C29_2 C30_2 1.393(11) . ?
C29_2 H29_2 0.9500 . ?
C30_2 C31_2 1.371(10) . ?
C30_2 H30_2 0.9500 . ?
C31_2 C32_2 1.401(10) . ?
C31_2 H31_2 0.9500 . ?
C41_2 C42_2 1.519(11) . ?
C41_2 C43_2 1.523(11) . ?
C41_2 H41_2 1.0000 . ?
C42_2 H42A_2 0.9800 . ?
C42_2 H42B_2 0.9800 . ?
C42_2 H42C_2 0.9800 . ?
C43_2 H43A_2 0.9800 . ?
C43_2 H43B_2 0.9800 . ?
C43_2 H43C_2 0.9800 . ?
C44_2 C45_2 1.511(11) . ?
C44_2 C46_2 1.515(11) . ?
C44_2 H44_2 1.0000 . ?
C45_2 H45A_2 0.9800 . ?
C45_2 H45B_2 0.9800 . ?
C45_2 H45C_2 0.9800 . ?
C46_2 H46A_2 0.9800 . ?
C46_2 H46B_2 0.9800 . ?
C46_2 H46C_2 0.9800 . ?
C47_2 C49_2 1.457(11) . ?
C47_2 C48_2 1.515(11) . ?
C47_2 H47_2 1.0000 . ?
C48_2 H48A_2 0.9800 . ?
C48_2 H48B_2 0.9800 . ?
C48_2 H48C_2 0.9800 . ?
C49_2 H49A_2 0.9800 . ?
C49_2 H49B_2 0.9800 . ?
C49_2 H49C_2 0.9800 . ?
C51_2 C52_2 1.495(11) . ?
C51_2 C53_2 1.505(10) . ?
C51_2 H51_2 1.0000 . ?
C52_2 H52A_2 0.9800 . ?
C52_2 H52B_2 0.9800 . ?
C52_2 H52C_2 0.9800 . ?
C53_2 H53A_2 0.9800 . ?
C53_2 H53B_2 0.9800 . ?
C53_2 H53C_2 0.9800 . ?
C54_2 C56_2 1.501(11) . ?
C54_2 C55_2 1.532(10) . ?
C54_2 H54_2 1.0000 . ?
C55_2 H55A_2 0.9800 . ?
C55_2 H55B_2 0.9800 . ?
C55_2 H55C_2 0.9800 . ?
C56_2 H56A_2 0.9800 . ?
C56_2 H56B_2 0.9800 . ?
C56_2 H56C_2 0.9800 . ?
C57_2 C58_2 1.451(11) . ?
C57_2 C59_2 1.472(11) . ?
C57_2 H57_2 1.0000 . ?
C58_2 H58A_2 0.9800 . ?
C58_2 H58B_2 0.9800 . ?
C58_2 H58C_2 0.9800 . ?
C59_2 H59A_2 0.9800 . ?
C59_2 H59B_2 0.9800 . ?
C59_2 H59C_2 0.9800 . ?
Si1_3 C2_3 1.832(9) . ?
Si1_3 C47_3 1.862(9) . ?
Si1_3 C44_3 1.877(9) . ?
Si1_3 C41_3 1.879(9) . ?
Si2_3 C4_3 1.841(9) . ?
Si2_3 C51_3 1.873(9) . ?
Si2_3 C54_3 1.875(9) . ?
Si2_3 C57_3 1.883(9) . ?
C1_3 C2_3 1.213(9) . ?
C1_3 C11_3 1.431(10) . ?
C3_3 C4_3 1.202(9) . ?
C3_3 C26_3 1.429(10) . ?
C11_3 C12_3 1.379(9) . ?
C11_3 C32_3 1.439(10) . ?
C12_3 N13_3 1.385(9) . ?
C12_3 C25_3 1.405(10) . ?
N13_3 C14_3 1.376(9) . ?
N13_3 H13_3 0.8800 . ?
C14_3 N15_3 1.289(9) . ?
C14_3 C23_3 1.437(10) . ?
N15_3 C16_3 1.390(9) . ?
C16_3 C17_3 1.398(10) . ?
C16_3 C21_3 1.406(10) . ?
C17_3 C18_3 1.348(10) . ?
C17_3 H17_3 0.9500 . ?
C18_3 F18_3 1.363(9) . ?
C18_3 C19_3 1.381(11) . ?
F19_3 C19_3 1.347(9) . ?
C19_3 C20_3 1.345(10) . ?
C20_3 C21_3 1.398(10) . ?
C20_3 H20_3 0.9500 . ?
C21_3 N22_3 1.377(9) . ?
N22_3 C23_3 1.293(9) . ?
C23_3 N24_3 1.373(9) . ?
N24_3 C25_3 1.386(9) . ?
N24_3 H24_3 0.8800 . ?
C25_3 C26_3 1.375(9) . ?
C26_3 C27_3 1.446(9) . ?
C27_3 C32_3 1.402(10) . ?
C27_3 C28_3 1.419(10) . ?
C28_3 C29_3 1.366(10) . ?
C28_3 H28_3 0.9500 . ?
C29_3 C30_3 1.385(11) . ?
C29_3 H29_3 0.9500 . ?
C30_3 C31_3 1.364(10) . ?
C30_3 H30_3 0.9500 . ?
C31_3 C32_3 1.415(10) . ?
C31_3 H31_3 0.9500 . ?
C41_3 C43_3 1.514(11) . ?
C41_3 C42_3 1.521(10) . ?
C41_3 H41_3 1.0000 . ?
C42_3 H42A_3 0.9800 . ?
C42_3 H42B_3 0.9800 . ?
C42_3 H42C_3 0.9800 . ?
C43_3 H43A_3 0.9800 . ?
C43_3 H43B_3 0.9800 . ?
C43_3 H43C_3 0.9800 . ?
C44_3 C46_3 1.526(10) . ?
C44_3 C45_3 1.530(10) . ?
C44_3 H44_3 1.0000 . ?
C45_3 H45A_3 0.9800 . ?
C45_3 H45B_3 0.9800 . ?
C45_3 H45C_3 0.9800 . ?
C46_3 H46A_3 0.9800 . ?
C46_3 H46B_3 0.9800 . ?
C46_3 H46C_3 0.9800 . ?
C47_3 C48_3 1.428(11) . ?
C47_3 C49_3 1.480(11) . ?
C47_3 H47_3 1.0000 . ?
C48_3 H48A_3 0.9800 . ?
C48_3 H48B_3 0.9800 . ?
C48_3 H48C_3 0.9800 . ?
C49_3 H49A_3 0.9800 . ?
C49_3 H49B_3 0.9800 . ?
C49_3 H49C_3 0.9800 . ?
C51_3 C52_3 1.486(11) . ?
C51_3 C53_3 1.501(11) . ?
C51_3 H51_3 1.0000 . ?
C52_3 H52A_3 0.9800 . ?
C52_3 H52B_3 0.9800 . ?
C52_3 H52C_3 0.9800 . ?
C53_3 H53A_3 0.9800 . ?
C53_3 H53B_3 0.9800 . ?
C53_3 H53C_3 0.9800 . ?
C54_3 C55_3 1.500(11) . ?
C54_3 C56_3 1.512(11) . ?
C54_3 H54_3 1.0000 . ?
C55_3 H55A_3 0.9800 . ?
C55_3 H55B_3 0.9800 . ?
C55_3 H55C_3 0.9800 . ?
C56_3 H56A_3 0.9800 . ?
C56_3 H56B_3 0.9800 . ?
C56_3 H56C_3 0.9800 . ?
C57_3 C58_3 1.521(11) . ?
C57_3 C59_3 1.525(11) . ?
C57_3 H57_3 1.0000 . ?
C58_3 H58A_3 0.9800 . ?
C58_3 H58B_3 0.9800 . ?
C58_3 H58C_3 0.9800 . ?
C59_3 H59A_3 0.9800 . ?
C59_3 H59B_3 0.9800 . ?
C59_3 H59C_3 0.9800 . ?
Si1_4 C2_4 1.831(8) . ?
Si1_4 C44_4 1.868(9) . ?
Si1_4 C47_4 1.881(9) . ?
Si1_4 C41_4 1.890(9) . ?
Si2_4 C4_4 1.840(8) . ?
Si2_4 C57_4 1.868(9) . ?
Si2_4 C51_4 1.876(9) . ?
Si2_4 C54_4 1.878(9) . ?
C1_4 C2_4 1.199(9) . ?
C1_4 C11_4 1.435(9) . ?
C3_4 C4_4 1.202(9) . ?
C3_4 C26_4 1.441(9) . ?
C11_4 C12_4 1.383(9) . ?
C11_4 C32_4 1.434(9) . ?
C12_4 N13_4 1.394(9) . ?
C12_4 C25_4 1.403(10) . ?
N13_4 C14_4 1.370(9) . ?
N13_4 H13_4 0.8800 . ?
C14_4 N15_4 1.299(9) . ?
C14_4 C23_4 1.443(10) . ?
N15_4 C16_4 1.382(9) . ?
C16_4 C17_4 1.397(10) . ?
C16_4 C21_4 1.410(10) . ?
C17_4 C18_4 1.344(10) . ?
C17_4 H17_4 0.9500 . ?
C18_4 F18_4 1.355(9) . ?
C18_4 C19_4 1.393(11) . ?
F19_4 C19_4 1.357(9) . ?
C19_4 C20_4 1.351(10) . ?
C20_4 C21_4 1.398(10) . ?
C20_4 H20_4 0.9500 . ?
C21_4 N22_4 1.383(9) . ?
N22_4 C23_4 1.297(9) . ?
C23_4 N24_4 1.356(9) . ?
N24_4 C25_4 1.386(9) . ?
N24_4 H24_4 0.8800 . ?
C25_4 C26_4 1.392(9) . ?
C26_4 C27_4 1.441(9) . ?
C27_4 C28_4 1.402(10) . ?
C27_4 C32_4 1.420(10) . ?
C28_4 C29_4 1.375(10) . ?
C28_4 H28_4 0.9500 . ?
C29_4 C30_4 1.396(10) . ?
C29_4 H29_4 0.9500 . ?
C30_4 C31_4 1.360(10) . ?
C30_4 H30_4 0.9500 . ?
C31_4 C32_4 1.410(10) . ?
C31_4 H31_4 0.9500 . ?
C41_4 C43_4 1.516(11) . ?
C41_4 C42_4 1.517(11) . ?
C41_4 H41_4 1.0000 . ?
C42_4 H42A_4 0.9800 . ?
C42_4 H42B_4 0.9800 . ?
C42_4 H42C_4 0.9800 . ?
C43_4 H43A_4 0.9800 . ?
C43_4 H43B_4 0.9800 . ?
C43_4 H43C_4 0.9800 . ?
C44_4 C46_4 1.522(11) . ?
C44_4 C45_4 1.526(11) . ?
C44_4 H44_4 1.0000 . ?
C45_4 H45A_4 0.9800 . ?
C45_4 H45B_4 0.9800 . ?
C45_4 H45C_4 0.9800 . ?
C46_4 H46A_4 0.9800 . ?
C46_4 H46B_4 0.9800 . ?
C46_4 H46C_4 0.9800 . ?
C47_4 C48_4 1.484(11) . ?
C47_4 C49_4 1.505(11) . ?
C47_4 H47_4 1.0000 . ?
C48_4 H48A_4 0.9800 . ?
C48_4 H48B_4 0.9800 . ?
C48_4 H48C_4 0.9800 . ?
C49_4 H49A_4 0.9800 . ?
C49_4 H49B_4 0.9800 . ?
C49_4 H49C_4 0.9800 . ?
C51_4 C52_4 1.519(10) . ?
C51_4 C53_4 1.523(10) . ?
C51_4 H51_4 1.0000 . ?
C52_4 H52A_4 0.9800 . ?
C52_4 H52B_4 0.9800 . ?
C52_4 H52C_4 0.9800 . ?
C53_4 H53A_4 0.9800 . ?
C53_4 H53B_4 0.9800 . ?
C53_4 H53C_4 0.9800 . ?
C54_4 C56_4 1.524(10) . ?
C54_4 C55_4 1.536(10) . ?
C54_4 H54_4 1.0000 . ?
C55_4 H55A_4 0.9800 . ?
C55_4 H55B_4 0.9800 . ?
C55_4 H55C_4 0.9800 . ?
C56_4 H56A_4 0.9800 . ?
C56_4 H56B_4 0.9800 . ?
C56_4 H56C_4 0.9800 . ?
C57_4 C59_4 1.475(11) . ?
C57_4 C58_4 1.499(11) . ?
C57_4 H57_4 1.0000 . ?
C58_4 H58A_4 0.9800 . ?
C58_4 H58B_4 0.9800 . ?
C58_4 H58C_4 0.9800 . ?
C59_4 H59A_4 0.9800 . ?
C59_4 H59B_4 0.9800 . ?
C59_4 H59C_4 0.9800 . ?
Si1_5 C2_5 1.838(8) . ?
Si1_5 C41_5 1.875(9) . ?
Si1_5 C44_5 1.876(9) . ?
Si1_5 C47_5 1.879(9) . ?
Si2_5 C4_5 1.836(8) . ?
Si2_5 C57_5 1.865(9) . ?
Si2_5 C51_5 1.871(9) . ?
Si2_5 C54_5 1.886(9) . ?
C1_5 C2_5 1.198(9) . ?
C1_5 C11_5 1.432(9) . ?
C3_5 C4_5 1.207(9) . ?
C3_5 C26_5 1.434(9) . ?
C11_5 C12_5 1.379(9) . ?
C11_5 C32_5 1.431(9) . ?
C12_5 N13_5 1.385(9) . ?
C12_5 C25_5 1.411(10) . ?
N13_5 C14_5 1.380(9) . ?
N13_5 H13_5 0.8800 . ?
C14_5 N15_5 1.296(9) . ?
C14_5 C23_5 1.438(10) . ?
N15_5 C16_5 1.385(9) . ?
C16_5 C17_5 1.396(10) . ?
C16_5 C21_5 1.411(10) . ?
C17_5 C18_5 1.355(10) . ?
C17_5 H17_5 0.9500 . ?
C18_5 F18_5 1.354(9) . ?
C18_5 C19_5 1.380(11) . ?
F19_5 C19_5 1.364(9) . ?
C19_5 C20_5 1.345(10) . ?
C20_5 C21_5 1.404(10) . ?
C20_5 H20_5 0.9500 . ?
C21_5 N22_5 1.375(9) . ?
N22_5 C23_5 1.294(9) . ?
C23_5 N24_5 1.365(9) . ?
N24_5 C25_5 1.386(9) . ?
N24_5 H24_5 0.8800 . ?
C25_5 C26_5 1.378(9) . ?
C26_5 C27_5 1.429(9) . ?
C27_5 C28_5 1.412(10) . ?
C27_5 C32_5 1.415(10) . ?
C28_5 C29_5 1.366(10) . ?
C28_5 H28_5 0.9500 . ?
C29_5 C30_5 1.390(11) . ?
C29_5 H29_5 0.9500 . ?
C30_5 C31_5 1.352(10) . ?
C30_5 H30_5 0.9500 . ?
C31_5 C32_5 1.410(10) . ?
C31_5 H31_5 0.9500 . ?
C41_5 C43_5 1.517(11) . ?
C41_5 C42_5 1.523(11) . ?
C41_5 H41_5 1.0000 . ?
C42_5 H42A_5 0.9800 . ?
C42_5 H42B_5 0.9800 . ?
C42_5 H42C_5 0.9800 . ?
C43_5 H43A_5 0.9800 . ?
C43_5 H43B_5 0.9800 . ?
C43_5 H43C_5 0.9800 . ?
C44_5 C46_5 1.517(11) . ?
C44_5 C45_5 1.519(11) . ?
C44_5 H44_5 1.0000 . ?
C45_5 H45A_5 0.9800 . ?
C45_5 H45B_5 0.9800 . ?
C45_5 H45C_5 0.9800 . ?
C46_5 H46A_5 0.9800 . ?
C46_5 H46B_5 0.9800 . ?
C46_5 H46C_5 0.9800 . ?
C47_5 C49_5 1.491(11) . ?
C47_5 C48_5 1.514(11) . ?
C47_5 H47_5 1.0000 . ?
C48_5 H48A_5 0.9800 . ?
C48_5 H48B_5 0.9800 . ?
C48_5 H48C_5 0.9800 . ?
C49_5 H49A_5 0.9800 . ?
C49_5 H49B_5 0.9800 . ?
C49_5 H49C_5 0.9800 . ?
C51_5 C52_5 1.513(11) . ?
C51_5 C53_5 1.516(11) . ?
C51_5 H51_5 1.0000 . ?
C52_5 H52A_5 0.9800 . ?
C52_5 H52B_5 0.9800 . ?
C52_5 H52C_5 0.9800 . ?
C53_5 H53A_5 0.9800 . ?
C53_5 H53B_5 0.9800 . ?
C53_5 H53C_5 0.9800 . ?
C54_5 C56_5 1.501(11) . ?
C54_5 C55_5 1.504(11) . ?
C54_5 H54_5 1.0000 . ?
C55_5 H55A_5 0.9800 . ?
C55_5 H55B_5 0.9800 . ?
C55_5 H55C_5 0.9800 . ?
C56_5 H56A_5 0.9800 . ?
C56_5 H56B_5 0.9800 . ?
C56_5 H56C_5 0.9800 . ?
C57_5 C58_5 1.496(11) . ?
C57_5 C59_5 1.515(11) . ?
C57_5 H57_5 1.0000 . ?
C58_5 H58A_5 0.9800 . ?
C58_5 H58B_5 0.9800 . ?
C58_5 H58C_5 0.9800 . ?
C59_5 H59A_5 0.9800 . ?
C59_5 H59B_5 0.9800 . ?
C59_5 H59C_5 0.9800 . ?
Si1_6 C2_6 1.836(9) . ?
Si1_6 C41_6 1.872(9) . ?
Si1_6 C44_6 1.877(9) . ?
Si1_6 C47_6 1.894(10) . ?
Si2_6 C4_6 1.842(8) . ?
Si2_6 C54_6 1.858(9) . ?
Si2_6 C57_6 1.867(9) . ?
Si2_6 C51_6 1.902(9) . ?
C1_6 C2_6 1.203(9) . ?
C1_6 C11_6 1.433(10) . ?
C3_6 C4_6 1.210(9) . ?
C3_6 C26_6 1.436(9) . ?
C11_6 C12_6 1.386(9) . ?
C11_6 C32_6 1.429(9) . ?
C12_6 N13_6 1.374(9) . ?
C12_6 C25_6 1.414(10) . ?
N13_6 C14_6 1.368(9) . ?
N13_6 H13_6 0.8800 . ?
C14_6 N15_6 1.299(9) . ?
C14_6 C23_6 1.432(10) . ?
N15_6 C16_6 1.377(9) . ?
C16_6 C17_6 1.404(10) . ?
C16_6 C21_6 1.413(10) . ?
C17_6 C18_6 1.351(10) . ?
C17_6 H17_6 0.9500 . ?
C18_6 F18_6 1.363(9) . ?
C18_6 C19_6 1.387(10) . ?
F19_6 C19_6 1.362(9) . ?
C19_6 C20_6 1.344(10) . ?
C20_6 C21_6 1.404(10) . ?
C20_6 H20_6 0.9500 . ?
C21_6 N22_6 1.384(9) . ?
N22_6 C23_6 1.296(9) . ?
C23_6 N24_6 1.376(9) . ?
N24_6 C25_6 1.396(9) . ?
N24_6 H24_6 0.8800 . ?
C25_6 C26_6 1.370(9) . ?
C26_6 C27_6 1.444(9) . ?
C27_6 C28_6 1.414(10) . ?
C27_6 C32_6 1.417(10) . ?
C28_6 C29_6 1.368(10) . ?
C28_6 H28_6 0.9500 . ?
C29_6 C30_6 1.411(11) . ?
C29_6 H29_6 0.9500 . ?
C30_6 C31_6 1.361(10) . ?
C30_6 H30_6 0.9500 . ?
C31_6 C32_6 1.411(10) . ?
C31_6 H31_6 0.9500 . ?
C41_6 C42_6 1.506(11) . ?
C41_6 C43_6 1.516(12) . ?
C41_6 H41_6 1.0000 . ?
C42_6 H42A_6 0.9800 . ?
C42_6 H42B_6 0.9800 . ?
C42_6 H42C_6 0.9800 . ?
C43_6 H43A_6 0.9800 . ?
C43_6 H43B_6 0.9800 . ?
C43_6 H43C_6 0.9800 . ?
C44_6 C45_6 1.496(11) . ?
C44_6 C46_6 1.533(11) . ?
C44_6 H44_6 1.0000 . ?
C45_6 H45A_6 0.9800 . ?
C45_6 H45B_6 0.9800 . ?
C45_6 H45C_6 0.9800 . ?
C46_6 H46A_6 0.9800 . ?
C46_6 H46B_6 0.9800 . ?
C46_6 H46C_6 0.9800 . ?
C47_6 C49_6 1.464(12) . ?
C47_6 C48_6 1.520(12) . ?
C47_6 H47_6 1.0000 . ?
C48_6 H48A_6 0.9800 . ?
C48_6 H48B_6 0.9800 . ?
C48_6 H48C_6 0.9800 . ?
C49_6 H49A_6 0.9800 . ?
C49_6 H49B_6 0.9800 . ?
C49_6 H49C_6 0.9800 . ?
C51_6 C52_6 1.514(11) . ?
C51_6 C53_6 1.528(11) . ?
C51_6 H51_6 1.0000 . ?
C52_6 H52A_6 0.9800 . ?
C52_6 H52B_6 0.9800 . ?
C52_6 H52C_6 0.9800 . ?
C53_6 H53A_6 0.9800 . ?
C53_6 H53B_6 0.9800 . ?
C53_6 H53C_6 0.9800 . ?
C54_6 C55_6 1.429(11) . ?
C54_6 C56_6 1.508(11) . ?
C54_6 H54_6 1.0000 . ?
C55_6 H55A_6 0.9800 . ?
C55_6 H55B_6 0.9800 . ?
C55_6 H55C_6 0.9800 . ?
C56_6 H56A_6 0.9800 . ?
C56_6 H56B_6 0.9800 . ?
C56_6 H56C_6 0.9800 . ?
C57_6 C58_6 1.503(11) . ?
C57_6 C59_6 1.529(11) . ?
C57_6 H57_6 1.0000 . ?
C58_6 H58A_6 0.9800 . ?
C58_6 H58B_6 0.9800 . ?
C58_6 H58C_6 0.9800 . ?
C59_6 H59A_6 0.9800 . ?
C59_6 H59B_6 0.9800 . ?
C59_6 H59C_6 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2_1 Si1_1 C47_1 109.4(5) . . ?
C2_1 Si1_1 C44_1 107.3(5) . . ?
C47_1 Si1_1 C44_1 112.5(6) . . ?
C2_1 Si1_1 C41_1 105.4(5) . . ?
C47_1 Si1_1 C41_1 111.3(6) . . ?
C44_1 Si1_1 C41_1 110.6(5) . . ?
C4_1 Si2_1 C54_1 109.3(5) . . ?
C4_1 Si2_1 C51_1 110.6(6) . . ?
C54_1 Si2_1 C51_1 115.3(7) . . ?
C4_1 Si2_1 C57_1 104.8(6) . . ?
C54_1 Si2_1 C57_1 107.1(7) . . ?
C51_1 Si2_1 C57_1 109.1(6) . . ?
C2_1 C1_1 C11_1 176.1(11) . . ?
C1_1 C2_1 Si1_1 173.3(10) . . ?
C4_1 C3_1 C26_1 174.0(11) . . ?
C3_1 C4_1 Si2_1 167.5(11) . . ?
C12_1 C11_1 C32_1 120.3(8) . . ?
C12_1 C11_1 C1_1 119.5(8) . . ?
C32_1 C11_1 C1_1 120.1(8) . . ?
C11_1 C12_1 N13_1 121.5(8) . . ?
C11_1 C12_1 C25_1 120.3(7) . . ?
N13_1 C12_1 C25_1 118.2(7) . . ?
C14_1 N13_1 C12_1 123.4(7) . . ?
C14_1 N13_1 H13_1 118.3 . . ?
C12_1 N13_1 H13_1 118.3 . . ?
N15_1 C14_1 N13_1 119.1(8) . . ?
N15_1 C14_1 C23_1 122.7(8) . . ?
N13_1 C14_1 C23_1 118.2(8) . . ?
C14_1 N15_1 C16_1 115.8(8) . . ?
N15_1 C16_1 C21_1 121.2(8) . . ?
N15_1 C16_1 C17_1 119.2(8) . . ?
C21_1 C16_1 C17_1 119.6(8) . . ?
C18_1 C17_1 C16_1 119.0(9) . . ?
C18_1 C17_1 H17_1 120.5 . . ?
C16_1 C17_1 H17_1 120.5 . . ?
C17_1 C18_1 F18_1 120.6(9) . . ?
C17_1 C18_1 C19_1 121.9(9) . . ?
F18_1 C18_1 C19_1 117.5(8) . . ?
F19_1 C19_1 C20_1 120.6(9) . . ?
F19_1 C19_1 C18_1 118.8(8) . . ?
C20_1 C19_1 C18_1 120.6(9) . . ?
C19_1 C20_1 C21_1 119.9(9) . . ?
C19_1 C20_1 H20_1 120.1 . . ?
C21_1 C20_1 H20_1 120.1 . . ?
N22_1 C21_1 C16_1 121.1(8) . . ?
N22_1 C21_1 C20_1 119.7(8) . . ?
C16_1 C21_1 C20_1 119.1(8) . . ?
C23_1 N22_1 C21_1 116.3(8) . . ?
N22_1 C23_1 N24_1 118.8(8) . . ?
N22_1 C23_1 C14_1 122.9(8) . . ?
N24_1 C23_1 C14_1 118.3(8) . . ?
C23_1 N24_1 C25_1 123.7(8) . . ?
C23_1 N24_1 H24_1 118.1 . . ?
C25_1 N24_1 H24_1 118.1 . . ?
C26_1 C25_1 N24_1 121.1(8) . . ?
C26_1 C25_1 C12_1 120.8(8) . . ?
N24_1 C25_1 C12_1 118.1(7) . . ?
C25_1 C26_1 C27_1 120.6(8) . . ?
C25_1 C26_1 C3_1 118.3(8) . . ?
C27_1 C26_1 C3_1 121.0(8) . . ?
C28_1 C27_1 C32_1 119.5(7) . . ?
C28_1 C27_1 C26_1 122.3(8) . . ?
C32_1 C27_1 C26_1 118.2(7) . . ?
C29_1 C28_1 C27_1 120.7(9) . . ?
C29_1 C28_1 H28_1 119.7 . . ?
C27_1 C28_1 H28_1 119.7 . . ?
C28_1 C29_1 C30_1 120.8(9) . . ?
C28_1 C29_1 H29_1 119.6 . . ?
C30_1 C29_1 H29_1 119.6 . . ?
C31_1 C30_1 C29_1 119.2(9) . . ?
C31_1 C30_1 H30_1 120.4 . . ?
C29_1 C30_1 H30_1 120.4 . . ?
C30_1 C31_1 C32_1 121.9(9) . . ?
C30_1 C31_1 H31_1 119.1 . . ?
C32_1 C31_1 H31_1 119.1 . . ?
C31_1 C32_1 C27_1 118.0(7) . . ?
C31_1 C32_1 C11_1 122.2(8) . . ?
C27_1 C32_1 C11_1 119.8(7) . . ?
C42_1 C41_1 C43_1 111.4(10) . . ?
C42_1 C41_1 Si1_1 111.1(8) . . ?
C43_1 C41_1 Si1_1 112.6(8) . . ?
C42_1 C41_1 H41_1 107.1 . . ?
C43_1 C41_1 H41_1 107.1 . . ?
Si1_1 C41_1 H41_1 107.1 . . ?
C41_1 C42_1 H42A_1 109.5 . . ?
C41_1 C42_1 H42B_1 109.5 . . ?
H42A_1 C42_1 H42B_1 109.5 . . ?
C41_1 C42_1 H42C_1 109.5 . . ?
H42A_1 C42_1 H42C_1 109.5 . . ?
H42B_1 C42_1 H42C_1 109.5 . . ?
C41_1 C43_1 H43A_1 109.5 . . ?
C41_1 C43_1 H43B_1 109.5 . . ?
H43A_1 C43_1 H43B_1 109.5 . . ?
C41_1 C43_1 H43C_1 109.5 . . ?
H43A_1 C43_1 H43C_1 109.5 . . ?
H43B_1 C43_1 H43C_1 109.5 . . ?
C46_1 C44_1 C45_1 110.0(9) . . ?
C46_1 C44_1 Si1_1 113.0(7) . . ?
C45_1 C44_1 Si1_1 113.6(8) . . ?
C46_1 C44_1 H44_1 106.6 . . ?
C45_1 C44_1 H44_1 106.6 . . ?
Si1_1 C44_1 H44_1 106.6 . . ?
C44_1 C45_1 H45A_1 109.5 . . ?
C44_1 C45_1 H45B_1 109.5 . . ?
H45A_1 C45_1 H45B_1 109.5 . . ?
C44_1 C45_1 H45C_1 109.5 . . ?
H45A_1 C45_1 H45C_1 109.5 . . ?
H45B_1 C45_1 H45C_1 109.5 . . ?
C44_1 C46_1 H46A_1 109.5 . . ?
C44_1 C46_1 H46B_1 109.5 . . ?
H46A_1 C46_1 H46B_1 109.5 . . ?
C44_1 C46_1 H46C_1 109.5 . . ?
H46A_1 C46_1 H46C_1 109.5 . . ?
H46B_1 C46_1 H46C_1 109.5 . . ?
C48_1 C47_1 C49_1 119.2(10) . . ?
C48_1 C47_1 Si1_1 123.2(9) . . ?
C49_1 C47_1 Si1_1 115.0(8) . . ?
C48_1 C47_1 H47_1 95.4 . . ?
C49_1 C47_1 H47_1 95.4 . . ?
Si1_1 C47_1 H47_1 95.4 . . ?
C47_1 C48_1 H48A_1 109.5 . . ?
C47_1 C48_1 H48B_1 109.5 . . ?
H48A_1 C48_1 H48B_1 109.5 . . ?
C47_1 C48_1 H48C_1 109.5 . . ?
H48A_1 C48_1 H48C_1 109.5 . . ?
H48B_1 C48_1 H48C_1 109.5 . . ?
C47_1 C49_1 H49A_1 109.5 . . ?
C47_1 C49_1 H49B_1 109.5 . . ?
H49A_1 C49_1 H49B_1 109.5 . . ?
C47_1 C49_1 H49C_1 109.5 . . ?
H49A_1 C49_1 H49C_1 109.5 . . ?
H49B_1 C49_1 H49C_1 109.5 . . ?
C52_1 C51_1 C53_1 105.7(13) . . ?
C52_1 C51_1 Si2_1 115.0(11) . . ?
C53_1 C51_1 Si2_1 114.1(10) . . ?
C52_1 C51_1 H51_1 107.2 . . ?
C53_1 C51_1 H51_1 107.2 . . ?
Si2_1 C51_1 H51_1 107.2 . . ?
C51_1 C52_1 H52A_1 109.5 . . ?
C51_1 C52_1 H52B_1 109.5 . . ?
H52A_1 C52_1 H52B_1 109.5 . . ?
C51_1 C52_1 H52C_1 109.5 . . ?
H52A_1 C52_1 H52C_1 109.5 . . ?
H52B_1 C52_1 H52C_1 109.5 . . ?
C51_1 C53_1 H53A_1 109.5 . . ?
C51_1 C53_1 H53B_1 109.5 . . ?
H53A_1 C53_1 H53B_1 109.5 . . ?
C51_1 C53_1 H53C_1 109.5 . . ?
H53A_1 C53_1 H53C_1 109.5 . . ?
H53B_1 C53_1 H53C_1 109.5 . . ?
C55_1 C54_1 C56_1 114.0(12) . . ?
C55_1 C54_1 Si2_1 114.9(10) . . ?
C56_1 C54_1 Si2_1 109.1(9) . . ?
C55_1 C54_1 H54_1 106.1 . . ?
C56_1 C54_1 H54_1 106.1 . . ?
Si2_1 C54_1 H54_1 106.1 . . ?
C54_1 C55_1 H55A_1 109.5 . . ?
C54_1 C55_1 H55B_1 109.5 . . ?
H55A_1 C55_1 H55B_1 109.5 . . ?
C54_1 C55_1 H55C_1 109.5 . . ?
H55A_1 C55_1 H55C_1 109.5 . . ?
H55B_1 C55_1 H55C_1 109.5 . . ?
C54_1 C56_1 H56A_1 109.5 . . ?
C54_1 C56_1 H56B_1 109.5 . . ?
H56A_1 C56_1 H56B_1 109.5 . . ?
C54_1 C56_1 H56C_1 109.5 . . ?
H56A_1 C56_1 H56C_1 109.5 . . ?
H56B_1 C56_1 H56C_1 109.5 . . ?
C58_1 C57_1 C59_1 106.3(13) . . ?
C58_1 C57_1 Si2_1 114.7(10) . . ?
C59_1 C57_1 Si2_1 114.4(11) . . ?
C58_1 C57_1 H57_1 107.0 . . ?
C59_1 C57_1 H57_1 107.0 . . ?
Si2_1 C57_1 H57_1 107.0 . . ?
C57_1 C58_1 H58A_1 109.5 . . ?
C57_1 C58_1 H58B_1 109.5 . . ?
H58A_1 C58_1 H58B_1 109.5 . . ?
C57_1 C58_1 H58C_1 109.5 . . ?
H58A_1 C58_1 H58C_1 109.5 . . ?
H58B_1 C58_1 H58C_1 109.5 . . ?
C57_1 C59_1 H59A_1 109.5 . . ?
C57_1 C59_1 H59B_1 109.5 . . ?
H59A_1 C59_1 H59B_1 109.5 . . ?
C57_1 C59_1 H59C_1 109.5 . . ?
H59A_1 C59_1 H59C_1 109.5 . . ?
H59B_1 C59_1 H59C_1 109.5 . . ?
C2_2 Si1_2 C41_2 107.0(5) . . ?
C2_2 Si1_2 C44_2 107.8(5) . . ?
C41_2 Si1_2 C44_2 110.7(5) . . ?
C2_2 Si1_2 C47_2 105.6(5) . . ?
C41_2 Si1_2 C47_2 110.1(6) . . ?
C44_2 Si1_2 C47_2 115.3(6) . . ?
C4_2 Si2_2 C57_2 107.6(5) . . ?
C4_2 Si2_2 C54_2 107.1(5) . . ?
C57_2 Si2_2 C54_2 114.0(6) . . ?
C4_2 Si2_2 C51_2 105.9(5) . . ?
C57_2 Si2_2 C51_2 110.0(6) . . ?
C54_2 Si2_2 C51_2 111.8(5) . . ?
C2_2 C1_2 C11_2 172.5(12) . . ?
C1_2 C2_2 Si1_2 173.6(11) . . ?
C4_2 C3_2 C26_2 173.5(11) . . ?
C3_2 C4_2 Si2_2 170.7(10) . . ?
C12_2 C11_2 C1_2 118.4(8) . . ?
C12_2 C11_2 C32_2 119.9(8) . . ?
C1_2 C11_2 C32_2 121.6(8) . . ?
C11_2 C12_2 N13_2 121.6(8) . . ?
C11_2 C12_2 C25_2 121.2(8) . . ?
N13_2 C12_2 C25_2 117.1(7) . . ?
C14_2 N13_2 C12_2 124.5(7) . . ?
C14_2 N13_2 H13_2 117.8 . . ?
C12_2 N13_2 H13_2 117.8 . . ?
N15_2 C14_2 N13_2 119.6(8) . . ?
N15_2 C14_2 C23_2 122.0(8) . . ?
N13_2 C14_2 C23_2 118.4(8) . . ?
C14_2 N15_2 C16_2 116.4(8) . . ?
N15_2 C16_2 C21_2 120.8(8) . . ?
N15_2 C16_2 C17_2 119.7(8) . . ?
C21_2 C16_2 C17_2 119.6(8) . . ?
C18_2 C17_2 C16_2 119.2(9) . . ?
C18_2 C17_2 H17_2 120.4 . . ?
C16_2 C17_2 H17_2 120.4 . . ?
C17_2 C18_2 F18_2 119.8(9) . . ?
C17_2 C18_2 C19_2 121.1(9) . . ?
F18_2 C18_2 C19_2 119.2(9) . . ?
C20_2 C19_2 F19_2 121.7(9) . . ?
C20_2 C19_2 C18_2 121.4(9) . . ?
F19_2 C19_2 C18_2 116.9(9) . . ?
C19_2 C20_2 C21_2 119.4(9) . . ?
C19_2 C20_2 H20_2 120.3 . . ?
C21_2 C20_2 H20_2 120.3 . . ?
N22_2 C21_2 C20_2 118.7(8) . . ?
N22_2 C21_2 C16_2 121.9(8) . . ?
C20_2 C21_2 C16_2 119.4(8) . . ?
C23_2 N22_2 C21_2 115.4(8) . . ?
N22_2 C23_2 N24_2 119.4(8) . . ?
N22_2 C23_2 C14_2 123.5(8) . . ?
N24_2 C23_2 C14_2 117.1(8) . . ?
C23_2 N24_2 C25_2 124.6(8) . . ?
C23_2 N24_2 H24_2 117.7 . . ?
C25_2 N24_2 H24_2 117.7 . . ?
C26_2 C25_2 N24_2 121.7(8) . . ?
C26_2 C25_2 C12_2 120.0(7) . . ?
N24_2 C25_2 C12_2 118.3(7) . . ?
C25_2 C26_2 C3_2 117.8(8) . . ?
C25_2 C26_2 C27_2 120.1(8) . . ?
C3_2 C26_2 C27_2 122.0(8) . . ?
C28_2 C27_2 C32_2 119.6(8) . . ?
C28_2 C27_2 C26_2 121.3(8) . . ?
C32_2 C27_2 C26_2 119.0(7) . . ?
C29_2 C28_2 C27_2 120.3(9) . . ?
C29_2 C28_2 H28_2 119.8 . . ?
C27_2 C28_2 H28_2 119.8 . . ?
C28_2 C29_2 C30_2 119.8(9) . . ?
C28_2 C29_2 H29_2 120.1 . . ?
C30_2 C29_2 H29_2 120.1 . . ?
C31_2 C30_2 C29_2 121.3(9) . . ?
C31_2 C30_2 H30_2 119.4 . . ?
C29_2 C30_2 H30_2 119.4 . . ?
C30_2 C31_2 C32_2 120.3(9) . . ?
C30_2 C31_2 H31_2 119.8 . . ?
C32_2 C31_2 H31_2 119.8 . . ?
C31_2 C32_2 C27_2 118.7(8) . . ?
C31_2 C32_2 C11_2 121.8(8) . . ?
C27_2 C32_2 C11_2 119.5(7) . . ?
C42_2 C41_2 C43_2 110.7(10) . . ?
C42_2 C41_2 Si1_2 112.8(7) . . ?
C43_2 C41_2 Si1_2 112.7(8) . . ?
C42_2 C41_2 H41_2 106.8 . . ?
C43_2 C41_2 H41_2 106.8 . . ?
Si1_2 C41_2 H41_2 106.8 . . ?
C41_2 C42_2 H42A_2 109.5 . . ?
C41_2 C42_2 H42B_2 109.5 . . ?
H42A_2 C42_2 H42B_2 109.5 . . ?
C41_2 C42_2 H42C_2 109.5 . . ?
H42A_2 C42_2 H42C_2 109.5 . . ?
H42B_2 C42_2 H42C_2 109.5 . . ?
C41_2 C43_2 H43A_2 109.5 . . ?
C41_2 C43_2 H43B_2 109.5 . . ?
H43A_2 C43_2 H43B_2 109.5 . . ?
C41_2 C43_2 H43C_2 109.5 . . ?
H43A_2 C43_2 H43C_2 109.5 . . ?
H43B_2 C43_2 H43C_2 109.5 . . ?
C45_2 C44_2 C46_2 111.0(10) . . ?
C45_2 C44_2 Si1_2 116.3(8) . . ?
C46_2 C44_2 Si1_2 114.2(8) . . ?
C45_2 C44_2 H44_2 104.6 . . ?
C46_2 C44_2 H44_2 104.6 . . ?
Si1_2 C44_2 H44_2 104.6 . . ?
C44_2 C45_2 H45A_2 109.5 . . ?
C44_2 C45_2 H45B_2 109.5 . . ?
H45A_2 C45_2 H45B_2 109.5 . . ?
C44_2 C45_2 H45C_2 109.5 . . ?
H45A_2 C45_2 H45C_2 109.5 . . ?
H45B_2 C45_2 H45C_2 109.5 . . ?
C44_2 C46_2 H46A_2 109.5 . . ?
C44_2 C46_2 H46B_2 109.5 . . ?
H46A_2 C46_2 H46B_2 109.5 . . ?
C44_2 C46_2 H46C_2 109.5 . . ?
H46A_2 C46_2 H46C_2 109.5 . . ?
H46B_2 C46_2 H46C_2 109.5 . . ?
C49_2 C47_2 C48_2 115.9(11) . . ?
C49_2 C47_2 Si1_2 118.4(9) . . ?
C48_2 C47_2 Si1_2 113.4(9) . . ?
C49_2 C47_2 H47_2 101.8 . . ?
C48_2 C47_2 H47_2 101.8 . . ?
Si1_2 C47_2 H47_2 101.8 . . ?
C47_2 C48_2 H48A_2 109.5 . . ?
C47_2 C48_2 H48B_2 109.5 . . ?
H48A_2 C48_2 H48B_2 109.5 . . ?
C47_2 C48_2 H48C_2 109.5 . . ?
H48A_2 C48_2 H48C_2 109.5 . . ?
H48B_2 C48_2 H48C_2 109.5 . . ?
C47_2 C49_2 H49A_2 109.5 . . ?
C47_2 C49_2 H49B_2 109.5 . . ?
H49A_2 C49_2 H49B_2 109.5 . . ?
C47_2 C49_2 H49C_2 109.5 . . ?
H49A_2 C49_2 H49C_2 109.5 . . ?
H49B_2 C49_2 H49C_2 109.5 . . ?
C52_2 C51_2 C53_2 110.5(9) . . ?
C52_2 C51_2 Si2_2 112.1(8) . . ?
C53_2 C51_2 Si2_2 112.1(7) . . ?
C52_2 C51_2 H51_2 107.3 . . ?
C53_2 C51_2 H51_2 107.3 . . ?
Si2_2 C51_2 H51_2 107.3 . . ?
C51_2 C52_2 H52A_2 109.5 . . ?
C51_2 C52_2 H52B_2 109.5 . . ?
H52A_2 C52_2 H52B_2 109.5 . . ?
C51_2 C52_2 H52C_2 109.5 . . ?
H52A_2 C52_2 H52C_2 109.5 . . ?
H52B_2 C52_2 H52C_2 109.5 . . ?
C51_2 C53_2 H53A_2 109.5 . . ?
C51_2 C53_2 H53B_2 109.5 . . ?
H53A_2 C53_2 H53B_2 109.5 . . ?
C51_2 C53_2 H53C_2 109.5 . . ?
H53A_2 C53_2 H53C_2 109.5 . . ?
H53B_2 C53_2 H53C_2 109.5 . . ?
C56_2 C54_2 C55_2 110.9(10) . . ?
C56_2 C54_2 Si2_2 113.2(8) . . ?
C55_2 C54_2 Si2_2 112.9(8) . . ?
C56_2 C54_2 H54_2 106.4 . . ?
C55_2 C54_2 H54_2 106.4 . . ?
Si2_2 C54_2 H54_2 106.4 . . ?
C54_2 C55_2 H55A_2 109.5 . . ?
C54_2 C55_2 H55B_2 109.5 . . ?
H55A_2 C55_2 H55B_2 109.5 . . ?
C54_2 C55_2 H55C_2 109.5 . . ?
H55A_2 C55_2 H55C_2 109.5 . . ?
H55B_2 C55_2 H55C_2 109.5 . . ?
C54_2 C56_2 H56A_2 109.5 . . ?
C54_2 C56_2 H56B_2 109.5 . . ?
H56A_2 C56_2 H56B_2 109.5 . . ?
C54_2 C56_2 H56C_2 109.5 . . ?
H56A_2 C56_2 H56C_2 109.5 . . ?
H56B_2 C56_2 H56C_2 109.5 . . ?
C58_2 C57_2 C59_2 119.9(10) . . ?
C58_2 C57_2 Si2_2 120.8(8) . . ?
C59_2 C57_2 Si2_2 118.8(8) . . ?
C58_2 C57_2 H57_2 92.3 . . ?
C59_2 C57_2 H57_2 92.3 . . ?
Si2_2 C57_2 H57_2 92.3 . . ?
C57_2 C58_2 H58A_2 109.5 . . ?
C57_2 C58_2 H58B_2 109.5 . . ?
H58A_2 C58_2 H58B_2 109.5 . . ?
C57_2 C58_2 H58C_2 109.5 . . ?
H58A_2 C58_2 H58C_2 109.5 . . ?
H58B_2 C58_2 H58C_2 109.5 . . ?
C57_2 C59_2 H59A_2 109.5 . . ?
C57_2 C59_2 H59B_2 109.5 . . ?
H59A_2 C59_2 H59B_2 109.5 . . ?
C57_2 C59_2 H59C_2 109.5 . . ?
H59A_2 C59_2 H59C_2 109.5 . . ?
H59B_2 C59_2 H59C_2 109.5 . . ?
C2_3 Si1_3 C47_3 108.7(5) . . ?
C2_3 Si1_3 C44_3 107.4(5) . . ?
C47_3 Si1_3 C44_3 112.7(6) . . ?
C2_3 Si1_3 C41_3 106.7(5) . . ?
C47_3 Si1_3 C41_3 110.4(6) . . ?
C44_3 Si1_3 C41_3 110.7(5) . . ?
C4_3 Si2_3 C51_3 106.3(5) . . ?
C4_3 Si2_3 C54_3 106.3(5) . . ?
C51_3 Si2_3 C54_3 115.8(6) . . ?
C4_3 Si2_3 C57_3 106.5(5) . . ?
C51_3 Si2_3 C57_3 110.5(6) . . ?
C54_3 Si2_3 C57_3 110.7(5) . . ?
C2_3 C1_3 C11_3 174.5(12) . . ?
C1_3 C2_3 Si1_3 172.0(10) . . ?
C4_3 C3_3 C26_3 172.7(11) . . ?
C3_3 C4_3 Si2_3 173.6(10) . . ?
C12_3 C11_3 C1_3 118.7(8) . . ?
C12_3 C11_3 C32_3 119.8(8) . . ?
C1_3 C11_3 C32_3 121.0(8) . . ?
C11_3 C12_3 N13_3 121.2(8) . . ?
C11_3 C12_3 C25_3 120.9(8) . . ?
N13_3 C12_3 C25_3 117.9(7) . . ?
C14_3 N13_3 C12_3 124.0(7) . . ?
C14_3 N13_3 H13_3 118.0 . . ?
C12_3 N13_3 H13_3 118.0 . . ?
N15_3 C14_3 N13_3 119.8(8) . . ?
N15_3 C14_3 C23_3 121.8(8) . . ?
N13_3 C14_3 C23_3 118.4(8) . . ?
C14_3 N15_3 C16_3 117.0(8) . . ?
N15_3 C16_3 C17_3 120.0(8) . . ?
N15_3 C16_3 C21_3 120.4(8) . . ?
C17_3 C16_3 C21_3 119.6(8) . . ?
C18_3 C17_3 C16_3 119.4(9) . . ?
C18_3 C17_3 H17_3 120.3 . . ?
C16_3 C17_3 H17_3 120.3 . . ?
C17_3 C18_3 F18_3 119.9(9) . . ?
C17_3 C18_3 C19_3 121.2(9) . . ?
F18_3 C18_3 C19_3 118.9(9) . . ?
C20_3 C19_3 F19_3 121.6(9) . . ?
C20_3 C19_3 C18_3 120.9(9) . . ?
F19_3 C19_3 C18_3 117.5(9) . . ?
C19_3 C20_3 C21_3 120.0(9) . . ?
C19_3 C20_3 H20_3 120.0 . . ?
C21_3 C20_3 H20_3 120.0 . . ?
N22_3 C21_3 C20_3 119.9(8) . . ?
N22_3 C21_3 C16_3 121.2(8) . . ?
C20_3 C21_3 C16_3 118.8(8) . . ?
C23_3 N22_3 C21_3 116.3(8) . . ?
N22_3 C23_3 N24_3 120.1(8) . . ?
N22_3 C23_3 C14_3 123.2(8) . . ?
N24_3 C23_3 C14_3 116.7(7) . . ?
C23_3 N24_3 C25_3 124.8(7) . . ?
C23_3 N24_3 H24_3 117.6 . . ?
C25_3 N24_3 H24_3 117.6 . . ?
C26_3 C25_3 N24_3 121.1(8) . . ?
C26_3 C25_3 C12_3 120.6(7) . . ?
N24_3 C25_3 C12_3 118.3(7) . . ?
C25_3 C26_3 C3_3 119.2(8) . . ?
C25_3 C26_3 C27_3 120.1(8) . . ?
C3_3 C26_3 C27_3 120.5(8) . . ?
C32_3 C27_3 C28_3 119.2(8) . . ?
C32_3 C27_3 C26_3 119.1(8) . . ?
C28_3 C27_3 C26_3 121.7(8) . . ?
C29_3 C28_3 C27_3 120.2(9) . . ?
C29_3 C28_3 H28_3 119.9 . . ?
C27_3 C28_3 H28_3 119.9 . . ?
C28_3 C29_3 C30_3 120.3(10) . . ?
C28_3 C29_3 H29_3 119.9 . . ?
C30_3 C29_3 H29_3 119.9 . . ?
C31_3 C30_3 C29_3 121.4(10) . . ?
C31_3 C30_3 H30_3 119.3 . . ?
C29_3 C30_3 H30_3 119.3 . . ?
C30_3 C31_3 C32_3 119.8(10) . . ?
C30_3 C31_3 H31_3 120.1 . . ?
C32_3 C31_3 H31_3 120.1 . . ?
C27_3 C32_3 C31_3 119.2(8) . . ?
C27_3 C32_3 C11_3 119.5(8) . . ?
C31_3 C32_3 C11_3 121.3(8) . . ?
C43_3 C41_3 C42_3 110.1(9) . . ?
C43_3 C41_3 Si1_3 112.9(7) . . ?
C42_3 C41_3 Si1_3 112.7(7) . . ?
C43_3 C41_3 H41_3 106.9 . . ?
C42_3 C41_3 H41_3 106.9 . . ?
Si1_3 C41_3 H41_3 106.9 . . ?
C41_3 C42_3 H42A_3 109.5 . . ?
C41_3 C42_3 H42B_3 109.5 . . ?
H42A_3 C42_3 H42B_3 109.5 . . ?
C41_3 C42_3 H42C_3 109.5 . . ?
H42A_3 C42_3 H42C_3 109.5 . . ?
H42B_3 C42_3 H42C_3 109.5 . . ?
C41_3 C43_3 H43A_3 109.5 . . ?
C41_3 C43_3 H43B_3 109.5 . . ?
H43A_3 C43_3 H43B_3 109.5 . . ?
C41_3 C43_3 H43C_3 109.5 . . ?
H43A_3 C43_3 H43C_3 109.5 . . ?
H43B_3 C43_3 H43C_3 109.5 . . ?
C46_3 C44_3 C45_3 110.5(9) . . ?
C46_3 C44_3 Si1_3 112.3(8) . . ?
C45_3 C44_3 Si1_3 113.7(8) . . ?
C46_3 C44_3 H44_3 106.6 . . ?
C45_3 C44_3 H44_3 106.6 . . ?
Si1_3 C44_3 H44_3 106.6 . . ?
C44_3 C45_3 H45A_3 109.5 . . ?
C44_3 C45_3 H45B_3 109.5 . . ?
H45A_3 C45_3 H45B_3 109.5 . . ?
C44_3 C45_3 H45C_3 109.5 . . ?
H45A_3 C45_3 H45C_3 109.5 . . ?
H45B_3 C45_3 H45C_3 109.5 . . ?
C44_3 C46_3 H46A_3 109.5 . . ?
C44_3 C46_3 H46B_3 109.5 . . ?
H46A_3 C46_3 H46B_3 109.5 . . ?
C44_3 C46_3 H46C_3 109.5 . . ?
H46A_3 C46_3 H46C_3 109.5 . . ?
H46B_3 C46_3 H46C_3 109.5 . . ?
C48_3 C47_3 C49_3 122.6(11) . . ?
C48_3 C47_3 Si1_3 120.2(10) . . ?
C49_3 C47_3 Si1_3 116.7(9) . . ?
C48_3 C47_3 H47_3 92.1 . . ?
C49_3 C47_3 H47_3 92.1 . . ?
Si1_3 C47_3 H47_3 92.1 . . ?
C47_3 C48_3 H48A_3 109.5 . . ?
C47_3 C48_3 H48B_3 109.5 . . ?
H48A_3 C48_3 H48B_3 109.5 . . ?
C47_3 C48_3 H48C_3 109.5 . . ?
H48A_3 C48_3 H48C_3 109.5 . . ?
H48B_3 C48_3 H48C_3 109.5 . . ?
C47_3 C49_3 H49A_3 109.5 . . ?
C47_3 C49_3 H49B_3 109.5 . . ?
H49A_3 C49_3 H49B_3 109.5 . . ?
C47_3 C49_3 H49C_3 109.5 . . ?
H49A_3 C49_3 H49C_3 109.5 . . ?
H49B_3 C49_3 H49C_3 109.5 . . ?
C52_3 C51_3 C53_3 115.2(10) . . ?
C52_3 C51_3 Si2_3 116.0(8) . . ?
C53_3 C51_3 Si2_3 115.9(9) . . ?
C52_3 C51_3 H51_3 102.1 . . ?
C53_3 C51_3 H51_3 102.1 . . ?
Si2_3 C51_3 H51_3 102.1 . . ?
C51_3 C52_3 H52A_3 109.5 . . ?
C51_3 C52_3 H52B_3 109.5 . . ?
H52A_3 C52_3 H52B_3 109.5 . . ?
C51_3 C52_3 H52C_3 109.5 . . ?
H52A_3 C52_3 H52C_3 109.5 . . ?
H52B_3 C52_3 H52C_3 109.5 . . ?
C51_3 C53_3 H53A_3 109.5 . . ?
C51_3 C53_3 H53B_3 109.5 . . ?
H53A_3 C53_3 H53B_3 109.5 . . ?
C51_3 C53_3 H53C_3 109.5 . . ?
H53A_3 C53_3 H53C_3 109.5 . . ?
H53B_3 C53_3 H53C_3 109.5 . . ?
C55_3 C54_3 C56_3 111.5(10) . . ?
C55_3 C54_3 Si2_3 114.3(8) . . ?
C56_3 C54_3 Si2_3 114.2(8) . . ?
C55_3 C54_3 H54_3 105.2 . . ?
C56_3 C54_3 H54_3 105.2 . . ?
Si2_3 C54_3 H54_3 105.2 . . ?
C54_3 C55_3 H55A_3 109.5 . . ?
C54_3 C55_3 H55B_3 109.5 . . ?
H55A_3 C55_3 H55B_3 109.5 . . ?
C54_3 C55_3 H55C_3 109.5 . . ?
H55A_3 C55_3 H55C_3 109.5 . . ?
H55B_3 C55_3 H55C_3 109.5 . . ?
C54_3 C56_3 H56A_3 109.5 . . ?
C54_3 C56_3 H56B_3 109.5 . . ?
H56A_3 C56_3 H56B_3 109.5 . . ?
C54_3 C56_3 H56C_3 109.5 . . ?
H56A_3 C56_3 H56C_3 109.5 . . ?
H56B_3 C56_3 H56C_3 109.5 . . ?
C58_3 C57_3 C59_3 109.7(10) . . ?
C58_3 C57_3 Si2_3 110.9(8) . . ?
C59_3 C57_3 Si2_3 111.9(8) . . ?
C58_3 C57_3 H57_3 108.1 . . ?
C59_3 C57_3 H57_3 108.1 . . ?
Si2_3 C57_3 H57_3 108.1 . . ?
C57_3 C58_3 H58A_3 109.5 . . ?
C57_3 C58_3 H58B_3 109.5 . . ?
H58A_3 C58_3 H58B_3 109.5 . . ?
C57_3 C58_3 H58C_3 109.5 . . ?
H58A_3 C58_3 H58C_3 109.5 . . ?
H58B_3 C58_3 H58C_3 109.5 . . ?
C57_3 C59_3 H59A_3 109.5 . . ?
C57_3 C59_3 H59B_3 109.5 . . ?
H59A_3 C59_3 H59B_3 109.5 . . ?
C57_3 C59_3 H59C_3 109.5 . . ?
H59A_3 C59_3 H59C_3 109.5 . . ?
H59B_3 C59_3 H59C_3 109.5 . . ?
C2_4 Si1_4 C44_4 107.2(5) . . ?
C2_4 Si1_4 C47_4 105.8(5) . . ?
C44_4 Si1_4 C47_4 115.9(6) . . ?
C2_4 Si1_4 C41_4 105.8(5) . . ?
C44_4 Si1_4 C41_4 110.3(5) . . ?
C47_4 Si1_4 C41_4 111.1(6) . . ?
C4_4 Si2_4 C57_4 106.8(5) . . ?
C4_4 Si2_4 C51_4 107.0(5) . . ?
C57_4 Si2_4 C51_4 113.8(6) . . ?
C4_4 Si2_4 C54_4 109.0(5) . . ?
C57_4 Si2_4 C54_4 109.7(5) . . ?
C51_4 Si2_4 C54_4 110.4(4) . . ?
C2_4 C1_4 C11_4 174.7(11) . . ?
C1_4 C2_4 Si1_4 174.1(10) . . ?
C4_4 C3_4 C26_4 176.2(12) . . ?
C3_4 C4_4 Si2_4 173.5(10) . . ?
C12_4 C11_4 C32_4 120.0(7) . . ?
C12_4 C11_4 C1_4 118.6(7) . . ?
C32_4 C11_4 C1_4 121.3(7) . . ?
C11_4 C12_4 N13_4 120.3(7) . . ?
C11_4 C12_4 C25_4 121.5(7) . . ?
N13_4 C12_4 C25_4 118.2(7) . . ?
C14_4 N13_4 C12_4 124.1(7) . . ?
C14_4 N13_4 H13_4 118.0 . . ?
C12_4 N13_4 H13_4 118.0 . . ?
N15_4 C14_4 N13_4 119.7(8) . . ?
N15_4 C14_4 C23_4 123.1(8) . . ?
N13_4 C14_4 C23_4 117.2(7) . . ?
C14_4 N15_4 C16_4 115.3(8) . . ?
N15_4 C16_4 C17_4 118.9(8) . . ?
N15_4 C16_4 C21_4 121.9(8) . . ?
C17_4 C16_4 C21_4 119.1(8) . . ?
C18_4 C17_4 C16_4 120.4(9) . . ?
C18_4 C17_4 H17_4 119.8 . . ?
C16_4 C17_4 H17_4 119.8 . . ?
C17_4 C18_4 F18_4 122.6(9) . . ?
C17_4 C18_4 C19_4 120.6(9) . . ?
F18_4 C18_4 C19_4 116.8(8) . . ?
C20_4 C19_4 F19_4 120.0(9) . . ?
C20_4 C19_4 C18_4 120.7(9) . . ?
F19_4 C19_4 C18_4 119.3(8) . . ?
C19_4 C20_4 C21_4 120.2(9) . . ?
C19_4 C20_4 H20_4 119.9 . . ?
C21_4 C20_4 H20_4 119.9 . . ?
N22_4 C21_4 C20_4 120.1(8) . . ?
N22_4 C21_4 C16_4 121.0(8) . . ?
C20_4 C21_4 C16_4 118.9(8) . . ?
C23_4 N22_4 C21_4 116.0(8) . . ?
N22_4 C23_4 N24_4 119.4(8) . . ?
N22_4 C23_4 C14_4 122.7(8) . . ?
N24_4 C23_4 C14_4 118.0(7) . . ?
C23_4 N24_4 C25_4 124.8(7) . . ?
C23_4 N24_4 H24_4 117.6 . . ?
C25_4 N24_4 H24_4 117.6 . . ?
N24_4 C25_4 C26_4 122.2(7) . . ?
N24_4 C25_4 C12_4 117.6(7) . . ?
C26_4 C25_4 C12_4 119.9(7) . . ?
C25_4 C26_4 C3_4 117.1(7) . . ?
C25_4 C26_4 C27_4 120.1(7) . . ?
C3_4 C26_4 C27_4 122.8(8) . . ?
C28_4 C27_4 C32_4 119.4(8) . . ?
C28_4 C27_4 C26_4 121.3(8) . . ?
C32_4 C27_4 C26_4 119.2(7) . . ?
C29_4 C28_4 C27_4 119.9(9) . . ?
C29_4 C28_4 H28_4 120.0 . . ?
C27_4 C28_4 H28_4 120.0 . . ?
C28_4 C29_4 C30_4 121.0(9) . . ?
C28_4 C29_4 H29_4 119.5 . . ?
C30_4 C29_4 H29_4 119.5 . . ?
C31_4 C30_4 C29_4 119.9(9) . . ?
C31_4 C30_4 H30_4 120.1 . . ?
C29_4 C30_4 H30_4 120.1 . . ?
C30_4 C31_4 C32_4 121.2(9) . . ?
C30_4 C31_4 H31_4 119.4 . . ?
C32_4 C31_4 H31_4 119.4 . . ?
C31_4 C32_4 C27_4 118.5(7) . . ?
C31_4 C32_4 C11_4 122.4(8) . . ?
C27_4 C32_4 C11_4 119.0(7) . . ?
C43_4 C41_4 C42_4 111.2(10) . . ?
C43_4 C41_4 Si1_4 112.8(8) . . ?
C42_4 C41_4 Si1_4 111.1(8) . . ?
C43_4 C41_4 H41_4 107.1 . . ?
C42_4 C41_4 H41_4 107.1 . . ?
Si1_4 C41_4 H41_4 107.1 . . ?
C41_4 C42_4 H42A_4 109.5 . . ?
C41_4 C42_4 H42B_4 109.5 . . ?
H42A_4 C42_4 H42B_4 109.5 . . ?
C41_4 C42_4 H42C_4 109.5 . . ?
H42A_4 C42_4 H42C_4 109.5 . . ?
H42B_4 C42_4 H42C_4 109.5 . . ?
C41_4 C43_4 H43A_4 109.5 . . ?
C41_4 C43_4 H43B_4 109.5 . . ?
H43A_4 C43_4 H43B_4 109.5 . . ?
C41_4 C43_4 H43C_4 109.5 . . ?
H43A_4 C43_4 H43C_4 109.5 . . ?
H43B_4 C43_4 H43C_4 109.5 . . ?
C46_4 C44_4 C45_4 110.7(9) . . ?
C46_4 C44_4 Si1_4 113.8(8) . . ?
C45_4 C44_4 Si1_4 115.1(8) . . ?
C46_4 C44_4 H44_4 105.4 . . ?
C45_4 C44_4 H44_4 105.4 . . ?
Si1_4 C44_4 H44_4 105.4 . . ?
C44_4 C45_4 H45A_4 109.5 . . ?
C44_4 C45_4 H45B_4 109.5 . . ?
H45A_4 C45_4 H45B_4 109.5 . . ?
C44_4 C45_4 H45C_4 109.5 . . ?
H45A_4 C45_4 H45C_4 109.5 . . ?
H45B_4 C45_4 H45C_4 109.5 . . ?
C44_4 C46_4 H46A_4 109.5 . . ?
C44_4 C46_4 H46B_4 109.5 . . ?
H46A_4 C46_4 H46B_4 109.5 . . ?
C44_4 C46_4 H46C_4 109.5 . . ?
H46A_4 C46_4 H46C_4 109.5 . . ?
H46B_4 C46_4 H46C_4 109.5 . . ?
C48_4 C47_4 C49_4 114.2(10) . . ?
C48_4 C47_4 Si1_4 116.4(9) . . ?
C49_4 C47_4 Si1_4 116.9(8) . . ?
C48_4 C47_4 H47_4 102.0 . . ?
C49_4 C47_4 H47_4 102.0 . . ?
Si1_4 C47_4 H47_4 102.0 . . ?
C47_4 C48_4 H48A_4 109.5 . . ?
C47_4 C48_4 H48B_4 109.5 . . ?
H48A_4 C48_4 H48B_4 109.5 . . ?
C47_4 C48_4 H48C_4 109.5 . . ?
H48A_4 C48_4 H48C_4 109.5 . . ?
H48B_4 C48_4 H48C_4 109.5 . . ?
C47_4 C49_4 H49A_4 109.5 . . ?
C47_4 C49_4 H49B_4 109.5 . . ?
H49A_4 C49_4 H49B_4 109.5 . . ?
C47_4 C49_4 H49C_4 109.5 . . ?
H49A_4 C49_4 H49C_4 109.5 . . ?
H49B_4 C49_4 H49C_4 109.5 . . ?
C52_4 C51_4 C53_4 108.9(9) . . ?
C52_4 C51_4 Si2_4 113.7(8) . . ?
C53_4 C51_4 Si2_4 113.1(7) . . ?
C52_4 C51_4 H51_4 106.9 . . ?
C53_4 C51_4 H51_4 106.9 . . ?
Si2_4 C51_4 H51_4 106.9 . . ?
C51_4 C52_4 H52A_4 109.5 . . ?
C51_4 C52_4 H52B_4 109.5 . . ?
H52A_4 C52_4 H52B_4 109.5 . . ?
C51_4 C52_4 H52C_4 109.5 . . ?
H52A_4 C52_4 H52C_4 109.5 . . ?
H52B_4 C52_4 H52C_4 109.5 . . ?
C51_4 C53_4 H53A_4 109.5 . . ?
C51_4 C53_4 H53B_4 109.5 . . ?
H53A_4 C53_4 H53B_4 109.5 . . ?
C51_4 C53_4 H53C_4 109.5 . . ?
H53A_4 C53_4 H53C_4 109.5 . . ?
H53B_4 C53_4 H53C_4 109.5 . . ?
C56_4 C54_4 C55_4 110.3(8) . . ?
C56_4 C54_4 Si2_4 113.6(7) . . ?
C55_4 C54_4 Si2_4 114.4(7) . . ?
C56_4 C54_4 H54_4 105.9 . . ?
C55_4 C54_4 H54_4 105.9 . . ?
Si2_4 C54_4 H54_4 105.9 . . ?
C54_4 C55_4 H55A_4 109.5 . . ?
C54_4 C55_4 H55B_4 109.5 . . ?
H55A_4 C55_4 H55B_4 109.5 . . ?
C54_4 C55_4 H55C_4 109.5 . . ?
H55A_4 C55_4 H55C_4 109.5 . . ?
H55B_4 C55_4 H55C_4 109.5 . . ?
C54_4 C56_4 H56A_4 109.5 . . ?
C54_4 C56_4 H56B_4 109.5 . . ?
H56A_4 C56_4 H56B_4 109.5 . . ?
C54_4 C56_4 H56C_4 109.5 . . ?
H56A_4 C56_4 H56C_4 109.5 . . ?
H56B_4 C56_4 H56C_4 109.5 . . ?
C59_4 C57_4 C58_4 116.3(10) . . ?
C59_4 C57_4 Si2_4 117.5(8) . . ?
C58_4 C57_4 Si2_4 114.7(8) . . ?
C59_4 C57_4 H57_4 101.5 . . ?
C58_4 C57_4 H57_4 101.5 . . ?
Si2_4 C57_4 H57_4 101.5 . . ?
C57_4 C58_4 H58A_4 109.5 . . ?
C57_4 C58_4 H58B_4 109.5 . . ?
H58A_4 C58_4 H58B_4 109.5 . . ?
C57_4 C58_4 H58C_4 109.5 . . ?
H58A_4 C58_4 H58C_4 109.5 . . ?
H58B_4 C58_4 H58C_4 109.5 . . ?
C57_4 C59_4 H59A_4 109.5 . . ?
C57_4 C59_4 H59B_4 109.5 . . ?
H59A_4 C59_4 H59B_4 109.5 . . ?
C57_4 C59_4 H59C_4 109.5 . . ?
H59A_4 C59_4 H59C_4 109.5 . . ?
H59B_4 C59_4 H59C_4 109.5 . . ?
C2_5 Si1_5 C41_5 106.7(5) . . ?
C2_5 Si1_5 C44_5 107.4(5) . . ?
C41_5 Si1_5 C44_5 112.1(5) . . ?
C2_5 Si1_5 C47_5 107.7(5) . . ?
C41_5 Si1_5 C47_5 112.1(5) . . ?
C44_5 Si1_5 C47_5 110.5(5) . . ?
C4_5 Si2_5 C57_5 108.6(5) . . ?
C4_5 Si2_5 C51_5 107.8(5) . . ?
C57_5 Si2_5 C51_5 110.0(5) . . ?
C4_5 Si2_5 C54_5 105.2(5) . . ?
C57_5 Si2_5 C54_5 115.4(6) . . ?
C51_5 Si2_5 C54_5 109.5(5) . . ?
C2_5 C1_5 C11_5 174.6(11) . . ?
C1_5 C2_5 Si1_5 174.6(10) . . ?
C4_5 C3_5 C26_5 172.9(11) . . ?
C3_5 C4_5 Si2_5 168.1(10) . . ?
C12_5 C11_5 C32_5 120.5(7) . . ?
C12_5 C11_5 C1_5 117.5(8) . . ?
C32_5 C11_5 C1_5 121.8(8) . . ?
C11_5 C12_5 N13_5 122.2(7) . . ?
C11_5 C12_5 C25_5 119.9(7) . . ?
N13_5 C12_5 C25_5 117.9(7) . . ?
C14_5 N13_5 C12_5 124.4(7) . . ?
C14_5 N13_5 H13_5 117.8 . . ?
C12_5 N13_5 H13_5 117.8 . . ?
N15_5 C14_5 N13_5 119.7(8) . . ?
N15_5 C14_5 C23_5 122.8(8) . . ?
N13_5 C14_5 C23_5 117.5(7) . . ?
C14_5 N15_5 C16_5 115.4(8) . . ?
N15_5 C16_5 C17_5 119.3(8) . . ?
N15_5 C16_5 C21_5 121.6(8) . . ?
C17_5 C16_5 C21_5 119.1(8) . . ?
C18_5 C17_5 C16_5 120.1(9) . . ?
C18_5 C17_5 H17_5 119.9 . . ?
C16_5 C17_5 H17_5 119.9 . . ?
F18_5 C18_5 C17_5 121.5(9) . . ?
F18_5 C18_5 C19_5 117.9(9) . . ?
C17_5 C18_5 C19_5 120.6(9) . . ?
C20_5 C19_5 F19_5 120.5(9) . . ?
C20_5 C19_5 C18_5 121.4(9) . . ?
F19_5 C19_5 C18_5 118.1(9) . . ?
C19_5 C20_5 C21_5 119.9(9) . . ?
C19_5 C20_5 H20_5 120.1 . . ?
C21_5 C20_5 H20_5 120.1 . . ?
N22_5 C21_5 C20_5 119.9(8) . . ?
N22_5 C21_5 C16_5 121.2(8) . . ?
C20_5 C21_5 C16_5 119.0(8) . . ?
C23_5 N22_5 C21_5 115.9(8) . . ?
N22_5 C23_5 N24_5 119.3(8) . . ?
N22_5 C23_5 C14_5 123.1(8) . . ?
N24_5 C23_5 C14_5 117.6(8) . . ?
C23_5 N24_5 C25_5 124.9(7) . . ?
C23_5 N24_5 H24_5 117.6 . . ?
C25_5 N24_5 H24_5 117.6 . . ?
C26_5 C25_5 N24_5 121.4(7) . . ?
C26_5 C25_5 C12_5 120.7(7) . . ?
N24_5 C25_5 C12_5 117.9(7) . . ?
C25_5 C26_5 C27_5 120.6(8) . . ?
C25_5 C26_5 C3_5 116.7(8) . . ?
C27_5 C26_5 C3_5 122.5(8) . . ?
C28_5 C27_5 C32_5 119.1(8) . . ?
C28_5 C27_5 C26_5 122.2(8) . . ?
C32_5 C27_5 C26_5 118.6(7) . . ?
C29_5 C28_5 C27_5 120.4(9) . . ?
C29_5 C28_5 H28_5 119.8 . . ?
C27_5 C28_5 H28_5 119.8 . . ?
C28_5 C29_5 C30_5 119.9(9) . . ?
C28_5 C29_5 H29_5 120.0 . . ?
C30_5 C29_5 H29_5 120.0 . . ?
C31_5 C30_5 C29_5 121.5(9) . . ?
C31_5 C30_5 H30_5 119.3 . . ?
C29_5 C30_5 H30_5 119.3 . . ?
C30_5 C31_5 C32_5 120.4(9) . . ?
C30_5 C31_5 H31_5 119.8 . . ?
C32_5 C31_5 H31_5 119.8 . . ?
C31_5 C32_5 C27_5 118.6(8) . . ?
C31_5 C32_5 C11_5 121.9(8) . . ?
C27_5 C32_5 C11_5 119.4(7) . . ?
C43_5 C41_5 C42_5 109.8(10) . . ?
C43_5 C41_5 Si1_5 113.0(8) . . ?
C42_5 C41_5 Si1_5 110.3(8) . . ?
C43_5 C41_5 H41_5 107.8 . . ?
C42_5 C41_5 H41_5 107.8 . . ?
Si1_5 C41_5 H41_5 107.8 . . ?
C41_5 C42_5 H42A_5 109.5 . . ?
C41_5 C42_5 H42B_5 109.5 . . ?
H42A_5 C42_5 H42B_5 109.5 . . ?
C41_5 C42_5 H42C_5 109.5 . . ?
H42A_5 C42_5 H42C_5 109.5 . . ?
H42B_5 C42_5 H42C_5 109.5 . . ?
C41_5 C43_5 H43A_5 109.5 . . ?
C41_5 C43_5 H43B_5 109.5 . . ?
H43A_5 C43_5 H43B_5 109.5 . . ?
C41_5 C43_5 H43C_5 109.5 . . ?
H43A_5 C43_5 H43C_5 109.5 . . ?
H43B_5 C43_5 H43C_5 109.5 . . ?
C46_5 C44_5 C45_5 111.5(10) . . ?
C46_5 C44_5 Si1_5 111.9(8) . . ?
C45_5 C44_5 Si1_5 113.3(8) . . ?
C46_5 C44_5 H44_5 106.6 . . ?
C45_5 C44_5 H44_5 106.6 . . ?
Si1_5 C44_5 H44_5 106.6 . . ?
C44_5 C45_5 H45A_5 109.5 . . ?
C44_5 C45_5 H45B_5 109.5 . . ?
H45A_5 C45_5 H45B_5 109.5 . . ?
C44_5 C45_5 H45C_5 109.5 . . ?
H45A_5 C45_5 H45C_5 109.5 . . ?
H45B_5 C45_5 H45C_5 109.5 . . ?
C44_5 C46_5 H46A_5 109.5 . . ?
C44_5 C46_5 H46B_5 109.5 . . ?
H46A_5 C46_5 H46B_5 109.5 . . ?
C44_5 C46_5 H46C_5 109.5 . . ?
H46A_5 C46_5 H46C_5 109.5 . . ?
H46B_5 C46_5 H46C_5 109.5 . . ?
C49_5 C47_5 C48_5 111.7(10) . . ?
C49_5 C47_5 Si1_5 116.1(8) . . ?
C48_5 C47_5 Si1_5 114.0(8) . . ?
C49_5 C47_5 H47_5 104.5 . . ?
C48_5 C47_5 H47_5 104.5 . . ?
Si1_5 C47_5 H47_5 104.5 . . ?
C47_5 C48_5 H48A_5 109.5 . . ?
C47_5 C48_5 H48B_5 109.5 . . ?
H48A_5 C48_5 H48B_5 109.5 . . ?
C47_5 C48_5 H48C_5 109.5 . . ?
H48A_5 C48_5 H48C_5 109.5 . . ?
H48B_5 C48_5 H48C_5 109.5 . . ?
C47_5 C49_5 H49A_5 109.5 . . ?
C47_5 C49_5 H49B_5 109.5 . . ?
H49A_5 C49_5 H49B_5 109.5 . . ?
C47_5 C49_5 H49C_5 109.5 . . ?
H49A_5 C49_5 H49C_5 109.5 . . ?
H49B_5 C49_5 H49C_5 109.5 . . ?
C52_5 C51_5 C53_5 110.0(10) . . ?
C52_5 C51_5 Si2_5 113.4(8) . . ?
C53_5 C51_5 Si2_5 112.8(8) . . ?
C52_5 C51_5 H51_5 106.7 . . ?
C53_5 C51_5 H51_5 106.7 . . ?
Si2_5 C51_5 H51_5 106.7 . . ?
C51_5 C52_5 H52A_5 109.5 . . ?
C51_5 C52_5 H52B_5 109.5 . . ?
H52A_5 C52_5 H52B_5 109.5 . . ?
C51_5 C52_5 H52C_5 109.5 . . ?
H52A_5 C52_5 H52C_5 109.5 . . ?
H52B_5 C52_5 H52C_5 109.5 . . ?
C51_5 C53_5 H53A_5 109.5 . . ?
C51_5 C53_5 H53B_5 109.5 . . ?
H53A_5 C53_5 H53B_5 109.5 . . ?
C51_5 C53_5 H53C_5 109.5 . . ?
H53A_5 C53_5 H53C_5 109.5 . . ?
H53B_5 C53_5 H53C_5 109.5 . . ?
C56_5 C54_5 C55_5 112.4(10) . . ?
C56_5 C54_5 Si2_5 115.0(8) . . ?
C55_5 C54_5 Si2_5 114.5(8) . . ?
C56_5 C54_5 H54_5 104.5 . . ?
C55_5 C54_5 H54_5 104.5 . . ?
Si2_5 C54_5 H54_5 104.5 . . ?
C54_5 C55_5 H55A_5 109.5 . . ?
C54_5 C55_5 H55B_5 109.5 . . ?
H55A_5 C55_5 H55B_5 109.5 . . ?
C54_5 C55_5 H55C_5 109.5 . . ?
H55A_5 C55_5 H55C_5 109.5 . . ?
H55B_5 C55_5 H55C_5 109.5 . . ?
C54_5 C56_5 H56A_5 109.5 . . ?
C54_5 C56_5 H56B_5 109.5 . . ?
H56A_5 C56_5 H56B_5 109.5 . . ?
C54_5 C56_5 H56C_5 109.5 . . ?
H56A_5 C56_5 H56C_5 109.5 . . ?
H56B_5 C56_5 H56C_5 109.5 . . ?
C58_5 C57_5 C59_5 111.7(10) . . ?
C58_5 C57_5 Si2_5 115.8(8) . . ?
C59_5 C57_5 Si2_5 114.3(8) . . ?
C58_5 C57_5 H57_5 104.5 . . ?
C59_5 C57_5 H57_5 104.5 . . ?
Si2_5 C57_5 H57_5 104.5 . . ?
C57_5 C58_5 H58A_5 109.5 . . ?
C57_5 C58_5 H58B_5 109.5 . . ?
H58A_5 C58_5 H58B_5 109.5 . . ?
C57_5 C58_5 H58C_5 109.5 . . ?
H58A_5 C58_5 H58C_5 109.5 . . ?
H58B_5 C58_5 H58C_5 109.5 . . ?
C57_5 C59_5 H59A_5 109.5 . . ?
C57_5 C59_5 H59B_5 109.5 . . ?
H59A_5 C59_5 H59B_5 109.5 . . ?
C57_5 C59_5 H59C_5 109.5 . . ?
H59A_5 C59_5 H59C_5 109.5 . . ?
H59B_5 C59_5 H59C_5 109.5 . . ?
C2_6 Si1_6 C41_6 109.6(5) . . ?
C2_6 Si1_6 C44_6 107.6(5) . . ?
C41_6 Si1_6 C44_6 114.5(6) . . ?
C2_6 Si1_6 C47_6 107.4(6) . . ?
C41_6 Si1_6 C47_6 110.4(6) . . ?
C44_6 Si1_6 C47_6 107.1(6) . . ?
C4_6 Si2_6 C54_6 107.6(5) . . ?
C4_6 Si2_6 C57_6 106.7(5) . . ?
C54_6 Si2_6 C57_6 114.6(6) . . ?
C4_6 Si2_6 C51_6 106.7(5) . . ?
C54_6 Si2_6 C51_6 110.4(6) . . ?
C57_6 Si2_6 C51_6 110.5(5) . . ?
C2_6 C1_6 C11_6 171.2(11) . . ?
C1_6 C2_6 Si1_6 167.9(10) . . ?
C4_6 C3_6 C26_6 175.8(11) . . ?
C3_6 C4_6 Si2_6 173.5(9) . . ?
C12_6 C11_6 C32_6 120.7(8) . . ?
C12_6 C11_6 C1_6 117.8(8) . . ?
C32_6 C11_6 C1_6 121.3(8) . . ?
N13_6 C12_6 C11_6 121.1(7) . . ?
N13_6 C12_6 C25_6 119.2(7) . . ?
C11_6 C12_6 C25_6 119.6(7) . . ?
C14_6 N13_6 C12_6 124.4(7) . . ?
C14_6 N13_6 H13_6 117.8 . . ?
C12_6 N13_6 H13_6 117.8 . . ?
N15_6 C14_6 N13_6 119.0(8) . . ?
N15_6 C14_6 C23_6 123.5(8) . . ?
N13_6 C14_6 C23_6 117.5(7) . . ?
C14_6 N15_6 C16_6 115.7(8) . . ?
N15_6 C16_6 C17_6 119.2(8) . . ?
N15_6 C16_6 C21_6 121.1(7) . . ?
C17_6 C16_6 C21_6 119.6(8) . . ?
C18_6 C17_6 C16_6 119.1(9) . . ?
C18_6 C17_6 H17_6 120.5 . . ?
C16_6 C17_6 H17_6 120.5 . . ?
C17_6 C18_6 F18_6 120.3(9) . . ?
C17_6 C18_6 C19_6 120.9(9) . . ?
F18_6 C18_6 C19_6 118.7(8) . . ?
C20_6 C19_6 F19_6 120.8(9) . . ?
C20_6 C19_6 C18_6 122.1(9) . . ?
F19_6 C19_6 C18_6 117.1(8) . . ?
C19_6 C20_6 C21_6 118.9(9) . . ?
C19_6 C20_6 H20_6 120.5 . . ?
C21_6 C20_6 H20_6 120.5 . . ?
N22_6 C21_6 C20_6 119.4(8) . . ?
N22_6 C21_6 C16_6 121.2(7) . . ?
C20_6 C21_6 C16_6 119.4(8) . . ?
C23_6 N22_6 C21_6 116.1(8) . . ?
N22_6 C23_6 N24_6 119.7(8) . . ?
N22_6 C23_6 C14_6 122.3(8) . . ?
N24_6 C23_6 C14_6 118.0(7) . . ?
C23_6 N24_6 C25_6 124.3(7) . . ?
C23_6 N24_6 H24_6 117.9 . . ?
C25_6 N24_6 H24_6 117.9 . . ?
C26_6 C25_6 N24_6 122.3(7) . . ?
C26_6 C25_6 C12_6 121.1(7) . . ?
N24_6 C25_6 C12_6 116.6(7) . . ?
C25_6 C26_6 C3_6 119.2(8) . . ?
C25_6 C26_6 C27_6 120.5(7) . . ?
C3_6 C26_6 C27_6 120.2(7) . . ?
C28_6 C27_6 C32_6 119.8(8) . . ?
C28_6 C27_6 C26_6 121.6(8) . . ?
C32_6 C27_6 C26_6 118.6(7) . . ?
C29_6 C28_6 C27_6 120.7(9) . . ?
C29_6 C28_6 H28_6 119.6 . . ?
C27_6 C28_6 H28_6 119.6 . . ?
C28_6 C29_6 C30_6 119.8(9) . . ?
C28_6 C29_6 H29_6 120.1 . . ?
C30_6 C29_6 H29_6 120.1 . . ?
C31_6 C30_6 C29_6 120.0(9) . . ?
C31_6 C30_6 H30_6 120.0 . . ?
C29_6 C30_6 H30_6 120.0 . . ?
C30_6 C31_6 C32_6 122.0(9) . . ?
C30_6 C31_6 H31_6 119.0 . . ?
C32_6 C31_6 H31_6 119.0 . . ?
C31_6 C32_6 C27_6 117.6(8) . . ?
C31_6 C32_6 C11_6 123.1(8) . . ?
C27_6 C32_6 C11_6 119.3(7) . . ?
C42_6 C41_6 C43_6 108.3(11) . . ?
C42_6 C41_6 Si1_6 111.8(9) . . ?
C43_6 C41_6 Si1_6 112.9(9) . . ?
C42_6 C41_6 H41_6 107.9 . . ?
C43_6 C41_6 H41_6 107.9 . . ?
Si1_6 C41_6 H41_6 107.9 . . ?
C41_6 C42_6 H42A_6 109.5 . . ?
C41_6 C42_6 H42B_6 109.5 . . ?
H42A_6 C42_6 H42B_6 109.5 . . ?
C41_6 C42_6 H42C_6 109.5 . . ?
H42A_6 C42_6 H42C_6 109.5 . . ?
H42B_6 C42_6 H42C_6 109.5 . . ?
C41_6 C43_6 H43A_6 109.5 . . ?
C41_6 C43_6 H43B_6 109.5 . . ?
H43A_6 C43_6 H43B_6 109.5 . . ?
C41_6 C43_6 H43C_6 109.5 . . ?
H43A_6 C43_6 H43C_6 109.5 . . ?
H43B_6 C43_6 H43C_6 109.5 . . ?
C45_6 C44_6 C46_6 111.7(10) . . ?
C45_6 C44_6 Si1_6 116.8(8) . . ?
C46_6 C44_6 Si1_6 111.9(9) . . ?
C45_6 C44_6 H44_6 105.1 . . ?
C46_6 C44_6 H44_6 105.1 . . ?
Si1_6 C44_6 H44_6 105.1 . . ?
C44_6 C45_6 H45A_6 109.5 . . ?
C44_6 C45_6 H45B_6 109.5 . . ?
H45A_6 C45_6 H45B_6 109.5 . . ?
C44_6 C45_6 H45C_6 109.5 . . ?
H45A_6 C45_6 H45C_6 109.5 . . ?
H45B_6 C45_6 H45C_6 109.5 . . ?
C44_6 C46_6 H46A_6 109.5 . . ?
C44_6 C46_6 H46B_6 109.5 . . ?
H46A_6 C46_6 H46B_6 109.5 . . ?
C44_6 C46_6 H46C_6 109.5 . . ?
H46A_6 C46_6 H46C_6 109.5 . . ?
H46B_6 C46_6 H46C_6 109.5 . . ?
C49_6 C47_6 C48_6 104.8(12) . . ?
C49_6 C47_6 Si1_6 116.1(11) . . ?
C48_6 C47_6 Si1_6 113.1(9) . . ?
C49_6 C47_6 H47_6 107.5 . . ?
C48_6 C47_6 H47_6 107.5 . . ?
Si1_6 C47_6 H47_6 107.5 . . ?
C47_6 C48_6 H48A_6 109.5 . . ?
C47_6 C48_6 H48B_6 109.5 . . ?
H48A_6 C48_6 H48B_6 109.5 . . ?
C47_6 C48_6 H48C_6 109.5 . . ?
H48A_6 C48_6 H48C_6 109.5 . . ?
H48B_6 C48_6 H48C_6 109.5 . . ?
C47_6 C49_6 H49A_6 109.5 . . ?
C47_6 C49_6 H49B_6 109.5 . . ?
H49A_6 C49_6 H49B_6 109.5 . . ?
C47_6 C49_6 H49C_6 109.5 . . ?
H49A_6 C49_6 H49C_6 109.5 . . ?
H49B_6 C49_6 H49C_6 109.5 . . ?
C52_6 C51_6 C53_6 111.0(10) . . ?
C52_6 C51_6 Si2_6 111.4(8) . . ?
C53_6 C51_6 Si2_6 112.1(8) . . ?
C52_6 C51_6 H51_6 107.3 . . ?
C53_6 C51_6 H51_6 107.3 . . ?
Si2_6 C51_6 H51_6 107.3 . . ?
C51_6 C52_6 H52A_6 109.5 . . ?
C51_6 C52_6 H52B_6 109.5 . . ?
H52A_6 C52_6 H52B_6 109.5 . . ?
C51_6 C52_6 H52C_6 109.5 . . ?
H52A_6 C52_6 H52C_6 109.5 . . ?
H52B_6 C52_6 H52C_6 109.5 . . ?
C51_6 C53_6 H53A_6 109.5 . . ?
C51_6 C53_6 H53B_6 109.5 . . ?
H53A_6 C53_6 H53B_6 109.5 . . ?
C51_6 C53_6 H53C_6 109.5 . . ?
H53A_6 C53_6 H53C_6 109.5 . . ?
H53B_6 C53_6 H53C_6 109.5 . . ?
C55_6 C54_6 C56_6 116.6(10) . . ?
C55_6 C54_6 Si2_6 122.5(9) . . ?
C56_6 C54_6 Si2_6 115.4(8) . . ?
C55_6 C54_6 H54_6 97.9 . . ?
C56_6 C54_6 H54_6 97.9 . . ?
Si2_6 C54_6 H54_6 97.9 . . ?
C54_6 C55_6 H55A_6 109.5 . . ?
C54_6 C55_6 H55B_6 109.5 . . ?
H55A_6 C55_6 H55B_6 109.5 . . ?
C54_6 C55_6 H55C_6 109.5 . . ?
H55A_6 C55_6 H55C_6 109.5 . . ?
H55B_6 C55_6 H55C_6 109.5 . . ?
C54_6 C56_6 H56A_6 109.5 . . ?
C54_6 C56_6 H56B_6 109.5 . . ?
H56A_6 C56_6 H56B_6 109.5 . . ?
C54_6 C56_6 H56C_6 109.5 . . ?
H56A_6 C56_6 H56C_6 109.5 . . ?
H56B_6 C56_6 H56C_6 109.5 . . ?
C58_6 C57_6 C59_6 111.1(10) . . ?
C58_6 C57_6 Si2_6 115.4(8) . . ?
C59_6 C57_6 Si2_6 113.2(8) . . ?
C58_6 C57_6 H57_6 105.4 . . ?
C59_6 C57_6 H57_6 105.4 . . ?
Si2_6 C57_6 H57_6 105.4 . . ?
C57_6 C58_6 H58A_6 109.5 . . ?
C57_6 C58_6 H58B_6 109.5 . . ?
H58A_6 C58_6 H58B_6 109.5 . . ?
C57_6 C58_6 H58C_6 109.5 . . ?
H58A_6 C58_6 H58C_6 109.5 . . ?
H58B_6 C58_6 H58C_6 109.5 . . ?
C57_6 C59_6 H59A_6 109.5 . . ?
C57_6 C59_6 H59B_6 109.5 . . ?
H59A_6 C59_6 H59B_6 109.5 . . ?
C57_6 C59_6 H59C_6 109.5 . . ?
H59A_6 C59_6 H59C_6 109.5 . . ?
H59B_6 C59_6 H59C_6 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C54_1 Si2_1 C4_1 C3_1 -127(5) . . . . ?
C51_1 Si2_1 C4_1 C3_1 105(5) . . . . ?
C57_1 Si2_1 C4_1 C3_1 -13(5) . . . . ?
C32_1 C11_1 C12_1 N13_1 178.9(9) . . . . ?
C1_1 C11_1 C12_1 N13_1 -2.6(15) . . . . ?
C32_1 C11_1 C12_1 C25_1 -3.0(15) . . . . ?
C1_1 C11_1 C12_1 C25_1 175.5(9) . . . . ?
C11_1 C12_1 N13_1 C14_1 179.7(9) . . . . ?
C25_1 C12_1 N13_1 C14_1 1.6(14) . . . . ?
C12_1 N13_1 C14_1 N15_1 177.5(9) . . . . ?
C12_1 N13_1 C14_1 C23_1 -2.0(14) . . . . ?
N13_1 C14_1 N15_1 C16_1 178.5(8) . . . . ?
C23_1 C14_1 N15_1 C16_1 -2.0(14) . . . . ?
C14_1 N15_1 C16_1 C21_1 0.1(14) . . . . ?
C14_1 N15_1 C16_1 C17_1 -178.5(9) . . . . ?
N15_1 C16_1 C17_1 C18_1 178.2(9) . . . . ?
C21_1 C16_1 C17_1 C18_1 -0.4(15) . . . . ?
C16_1 C17_1 C18_1 F18_1 -179.4(9) . . . . ?
C16_1 C17_1 C18_1 C19_1 0.3(16) . . . . ?
C17_1 C18_1 C19_1 F19_1 -179.5(9) . . . . ?
F18_1 C18_1 C19_1 F19_1 0.2(15) . . . . ?
C17_1 C18_1 C19_1 C20_1 -0.2(17) . . . . ?
F18_1 C18_1 C19_1 C20_1 179.5(9) . . . . ?
F19_1 C19_1 C20_1 C21_1 179.5(9) . . . . ?
C18_1 C19_1 C20_1 C21_1 0.2(16) . . . . ?
N15_1 C16_1 C21_1 N22_1 2.0(15) . . . . ?
C17_1 C16_1 C21_1 N22_1 -179.4(9) . . . . ?
N15_1 C16_1 C21_1 C20_1 -178.2(9) . . . . ?
C17_1 C16_1 C21_1 C20_1 0.4(15) . . . . ?
C19_1 C20_1 C21_1 N22_1 179.5(9) . . . . ?
C19_1 C20_1 C21_1 C16_1 -0.3(15) . . . . ?
C16_1 C21_1 N22_1 C23_1 -2.0(14) . . . . ?
C20_1 C21_1 N22_1 C23_1 178.2(9) . . . . ?
C21_1 N22_1 C23_1 N24_1 -178.8(9) . . . . ?
C21_1 N22_1 C23_1 C14_1 0.0(14) . . . . ?
N15_1 C14_1 C23_1 N22_1 2.1(16) . . . . ?
N13_1 C14_1 C23_1 N22_1 -178.4(9) . . . . ?
N15_1 C14_1 C23_1 N24_1 -179.1(9) . . . . ?
N13_1 C14_1 C23_1 N24_1 0.4(14) . . . . ?
N22_1 C23_1 N24_1 C25_1 -179.6(9) . . . . ?
C14_1 C23_1 N24_1 C25_1 1.5(15) . . . . ?
C23_1 N24_1 C25_1 C26_1 179.5(9) . . . . ?
C23_1 N24_1 C25_1 C12_1 -1.9(14) . . . . ?
C11_1 C12_1 C25_1 C26_1 0.8(15) . . . . ?
N13_1 C12_1 C25_1 C26_1 179.0(9) . . . . ?
C11_1 C12_1 C25_1 N24_1 -177.8(9) . . . . ?
N13_1 C12_1 C25_1 N24_1 0.4(14) . . . . ?
N24_1 C25_1 C26_1 C27_1 -179.7(9) . . . . ?
C12_1 C25_1 C26_1 C27_1 1.8(15) . . . . ?
N24_1 C25_1 C26_1 C3_1 5.0(15) . . . . ?
C12_1 C25_1 C26_1 C3_1 -173.6(9) . . . . ?
C25_1 C26_1 C27_1 C28_1 179.9(9) . . . . ?
C3_1 C26_1 C27_1 C28_1 -4.9(15) . . . . ?
C25_1 C26_1 C27_1 C32_1 -2.0(14) . . . . ?
C3_1 C26_1 C27_1 C32_1 173.1(9) . . . . ?
C32_1 C27_1 C28_1 C29_1 1.7(15) . . . . ?
C26_1 C27_1 C28_1 C29_1 179.7(10) . . . . ?
C27_1 C28_1 C29_1 C30_1 -2.1(16) . . . . ?
C28_1 C29_1 C30_1 C31_1 1.9(16) . . . . ?
C29_1 C30_1 C31_1 C32_1 -1.5(15) . . . . ?
C30_1 C31_1 C32_1 C27_1 1.1(14) . . . . ?
C30_1 C31_1 C32_1 C11_1 -178.1(9) . . . . ?
C28_1 C27_1 C32_1 C31_1 -1.2(14) . . . . ?
C26_1 C27_1 C32_1 C31_1 -179.3(9) . . . . ?
C28_1 C27_1 C32_1 C11_1 178.0(9) . . . . ?
C26_1 C27_1 C32_1 C11_1 -0.1(14) . . . . ?
C12_1 C11_1 C32_1 C31_1 -178.2(9) . . . . ?
C1_1 C11_1 C32_1 C31_1 3.4(15) . . . . ?
C12_1 C11_1 C32_1 C27_1 2.6(14) . . . . ?
C1_1 C11_1 C32_1 C27_1 -175.8(9) . . . . ?
C2_1 Si1_1 C41_1 C42_1 -63.8(9) . . . . ?
C47_1 Si1_1 C41_1 C42_1 177.7(9) . . . . ?
C44_1 Si1_1 C41_1 C42_1 51.9(10) . . . . ?
C2_1 Si1_1 C41_1 C43_1 62.0(10) . . . . ?
C47_1 Si1_1 C41_1 C43_1 -56.5(10) . . . . ?
C44_1 Si1_1 C41_1 C43_1 177.6(8) . . . . ?
C2_1 Si1_1 C44_1 C46_1 -56.9(10) . . . . ?
C47_1 Si1_1 C44_1 C46_1 63.5(10) . . . . ?
C41_1 Si1_1 C44_1 C46_1 -171.3(9) . . . . ?
C2_1 Si1_1 C44_1 C45_1 176.9(9) . . . . ?
C47_1 Si1_1 C44_1 C45_1 -62.7(10) . . . . ?
C41_1 Si1_1 C44_1 C45_1 62.4(10) . . . . ?
C2_1 Si1_1 C47_1 C48_1 1.9(18) . . . . ?
C44_1 Si1_1 C47_1 C48_1 -117.2(16) . . . . ?
C41_1 Si1_1 C47_1 C48_1 118.0(16) . . . . ?
C2_1 Si1_1 C47_1 C49_1 -159.6(11) . . . . ?
C44_1 Si1_1 C47_1 C49_1 81.3(13) . . . . ?
C41_1 Si1_1 C47_1 C49_1 -43.5(13) . . . . ?
C4_1 Si2_1 C51_1 C52_1 60.9(15) . . . . ?
C54_1 Si2_1 C51_1 C52_1 -63.8(15) . . . . ?
C57_1 Si2_1 C51_1 C52_1 175.7(14) . . . . ?
C4_1 Si2_1 C51_1 C53_1 -61.5(15) . . . . ?
C54_1 Si2_1 C51_1 C53_1 173.8(13) . . . . ?
C57_1 Si2_1 C51_1 C53_1 53.3(15) . . . . ?
C4_1 Si2_1 C54_1 C55_1 -55.4(13) . . . . ?
C51_1 Si2_1 C54_1 C55_1 69.9(13) . . . . ?
C57_1 Si2_1 C54_1 C55_1 -168.5(11) . . . . ?
C4_1 Si2_1 C54_1 C56_1 175.2(12) . . . . ?
C51_1 Si2_1 C54_1 C56_1 -59.5(14) . . . . ?
C57_1 Si2_1 C54_1 C56_1 62.2(13) . . . . ?
C1_2 C11_2 C12_2 N13_2 -3.7(15) . . . . ?
C32_2 C11_2 C12_2 N13_2 179.6(9) . . . . ?
C1_2 C11_2 C12_2 C25_2 172.6(9) . . . . ?
C32_2 C11_2 C12_2 C25_2 -4.1(15) . . . . ?
C11_2 C12_2 N13_2 C14_2 177.9(9) . . . . ?
C25_2 C12_2 N13_2 C14_2 1.5(14) . . . . ?
C12_2 N13_2 C14_2 N15_2 179.5(9) . . . . ?
C12_2 N13_2 C14_2 C23_2 -0.8(14) . . . . ?
N13_2 C14_2 N15_2 C16_2 179.1(9) . . . . ?
C23_2 C14_2 N15_2 C16_2 -0.6(15) . . . . ?
C14_2 N15_2 C16_2 C21_2 1.9(15) . . . . ?
C14_2 N15_2 C16_2 C17_2 -178.3(10) . . . . ?
N15_2 C16_2 C17_2 C18_2 179.5(10) . . . . ?
C21_2 C16_2 C17_2 C18_2 -0.7(16) . . . . ?
C16_2 C17_2 C18_2 F18_2 -179.7(9) . . . . ?
C16_2 C17_2 C18_2 C19_2 0.8(17) . . . . ?
C17_2 C18_2 C19_2 C20_2 -0.7(18) . . . . ?
F18_2 C18_2 C19_2 C20_2 179.8(10) . . . . ?
C17_2 C18_2 C19_2 F19_2 -179.6(10) . . . . ?
F18_2 C18_2 C19_2 F19_2 0.9(16) . . . . ?
F19_2 C19_2 C20_2 C21_2 179.3(9) . . . . ?
C18_2 C19_2 C20_2 C21_2 0.5(17) . . . . ?
C19_2 C20_2 C21_2 N22_2 -178.9(9) . . . . ?
C19_2 C20_2 C21_2 C16_2 -0.3(16) . . . . ?
N15_2 C16_2 C21_2 N22_2 -1.3(16) . . . . ?
C17_2 C16_2 C21_2 N22_2 179.0(9) . . . . ?
N15_2 C16_2 C21_2 C20_2 -179.8(9) . . . . ?
C17_2 C16_2 C21_2 C20_2 0.5(16) . . . . ?
C20_2 C21_2 N22_2 C23_2 177.7(9) . . . . ?
C16_2 C21_2 N22_2 C23_2 -0.8(14) . . . . ?
C21_2 N22_2 C23_2 N24_2 -177.7(9) . . . . ?
C21_2 N22_2 C23_2 C14_2 2.2(14) . . . . ?
N15_2 C14_2 C23_2 N22_2 -1.6(16) . . . . ?
N13_2 C14_2 C23_2 N22_2 178.7(9) . . . . ?
N15_2 C14_2 C23_2 N24_2 178.4(9) . . . . ?
N13_2 C14_2 C23_2 N24_2 -1.3(14) . . . . ?
N22_2 C23_2 N24_2 C25_2 -177.2(9) . . . . ?
C14_2 C23_2 N24_2 C25_2 2.8(14) . . . . ?
C23_2 N24_2 C25_2 C26_2 -178.7(9) . . . . ?
C23_2 N24_2 C25_2 C12_2 -2.1(14) . . . . ?
C11_2 C12_2 C25_2 C26_2 0.2(15) . . . . ?
N13_2 C12_2 C25_2 C26_2 176.6(9) . . . . ?
C11_2 C12_2 C25_2 N24_2 -176.6(9) . . . . ?
N13_2 C12_2 C25_2 N24_2 -0.1(14) . . . . ?
N24_2 C25_2 C26_2 C3_2 4.7(14) . . . . ?
C12_2 C25_2 C26_2 C3_2 -171.9(9) . . . . ?
N24_2 C25_2 C26_2 C27_2 -178.7(9) . . . . ?
C12_2 C25_2 C26_2 C27_2 4.7(14) . . . . ?
C25_2 C26_2 C27_2 C28_2 178.0(9) . . . . ?
C3_2 C26_2 C27_2 C28_2 -5.6(15) . . . . ?
C25_2 C26_2 C27_2 C32_2 -5.6(14) . . . . ?
C3_2 C26_2 C27_2 C32_2 170.8(9) . . . . ?
C32_2 C27_2 C28_2 C29_2 2.3(15) . . . . ?
C26_2 C27_2 C28_2 C29_2 178.7(9) . . . . ?
C27_2 C28_2 C29_2 C30_2 -1.5(16) . . . . ?
C28_2 C29_2 C30_2 C31_2 0.1(17) . . . . ?
C29_2 C30_2 C31_2 C32_2 0.5(17) . . . . ?
C30_2 C31_2 C32_2 C27_2 0.3(15) . . . . ?
C30_2 C31_2 C32_2 C11_2 -179.6(10) . . . . ?
C28_2 C27_2 C32_2 C31_2 -1.7(15) . . . . ?
C26_2 C27_2 C32_2 C31_2 -178.2(9) . . . . ?
C28_2 C27_2 C32_2 C11_2 178.2(9) . . . . ?
C26_2 C27_2 C32_2 C11_2 1.7(14) . . . . ?
C12_2 C11_2 C32_2 C31_2 -177.0(9) . . . . ?
C1_2 C11_2 C32_2 C31_2 6.4(16) . . . . ?
C12_2 C11_2 C32_2 C27_2 3.1(15) . . . . ?
C1_2 C11_2 C32_2 C27_2 -173.5(9) . . . . ?
C2_2 Si1_2 C41_2 C42_2 -61.4(9) . . . . ?
C44_2 Si1_2 C41_2 C42_2 55.8(10) . . . . ?
C47_2 Si1_2 C41_2 C42_2 -175.6(9) . . . . ?
C2_2 Si1_2 C41_2 C43_2 64.8(10) . . . . ?
C44_2 Si1_2 C41_2 C43_2 -178.0(9) . . . . ?
C47_2 Si1_2 C41_2 C43_2 -49.4(11) . . . . ?
C2_2 Si1_2 C44_2 C45_2 172.6(10) . . . . ?
C41_2 Si1_2 C44_2 C45_2 55.9(12) . . . . ?
C47_2 Si1_2 C44_2 C45_2 -69.8(12) . . . . ?
C2_2 Si1_2 C44_2 C46_2 -56.1(11) . . . . ?
C41_2 Si1_2 C44_2 C46_2 -172.8(10) . . . . ?
C47_2 Si1_2 C44_2 C46_2 61.5(11) . . . . ?
C2_2 Si1_2 C47_2 C49_2 44.0(15) . . . . ?
C41_2 Si1_2 C47_2 C49_2 159.1(12) . . . . ?
C44_2 Si1_2 C47_2 C49_2 -74.8(14) . . . . ?
C2_2 Si1_2 C47_2 C48_2 -175.1(12) . . . . ?
C41_2 Si1_2 C47_2 C48_2 -60.0(14) . . . . ?
C44_2 Si1_2 C47_2 C48_2 66.1(14) . . . . ?
C4_2 Si2_2 C51_2 C52_2 75.7(9) . . . . ?
C57_2 Si2_2 C51_2 C52_2 -168.3(9) . . . . ?
C54_2 Si2_2 C51_2 C52_2 -40.6(10) . . . . ?
C4_2 Si2_2 C51_2 C53_2 -49.4(9) . . . . ?
C57_2 Si2_2 C51_2 C53_2 66.7(10) . . . . ?
C54_2 Si2_2 C51_2 C53_2 -165.6(8) . . . . ?
C4_2 Si2_2 C54_2 C56_2 55.3(11) . . . . ?
C57_2 Si2_2 C54_2 C56_2 -63.5(11) . . . . ?
C51_2 Si2_2 C54_2 C56_2 170.9(9) . . . . ?
C4_2 Si2_2 C54_2 C55_2 -177.6(9) . . . . ?
C57_2 Si2_2 C54_2 C55_2 63.5(10) . . . . ?
C51_2 Si2_2 C54_2 C55_2 -62.0(10) . . . . ?
C4_2 Si2_2 C57_2 C58_2 -8.5(16) . . . . ?
C54_2 Si2_2 C57_2 C58_2 110.0(14) . . . . ?
C51_2 Si2_2 C57_2 C58_2 -123.5(13) . . . . ?
C4_2 Si2_2 C57_2 C59_2 163.5(12) . . . . ?
C54_2 Si2_2 C57_2 C59_2 -77.9(14) . . . . ?
C51_2 Si2_2 C57_2 C59_2 48.5(15) . . . . ?
C1_3 C11_3 C12_3 N13_3 7.3(15) . . . . ?
C32_3 C11_3 C12_3 N13_3 179.1(9) . . . . ?
C1_3 C11_3 C12_3 C25_3 -171.2(9) . . . . ?
C32_3 C11_3 C12_3 C25_3 0.6(15) . . . . ?
C11_3 C12_3 N13_3 C14_3 -179.1(9) . . . . ?
C25_3 C12_3 N13_3 C14_3 -0.6(14) . . . . ?
C12_3 N13_3 C14_3 N15_3 -179.3(9) . . . . ?
C12_3 N13_3 C14_3 C23_3 0.3(14) . . . . ?
N13_3 C14_3 N15_3 C16_3 -179.7(9) . . . . ?
C23_3 C14_3 N15_3 C16_3 0.8(14) . . . . ?
C14_3 N15_3 C16_3 C17_3 179.7(10) . . . . ?
C14_3 N15_3 C16_3 C21_3 -1.8(14) . . . . ?
N15_3 C16_3 C17_3 C18_3 -179.3(10) . . . . ?
C21_3 C16_3 C17_3 C18_3 2.2(16) . . . . ?
C16_3 C17_3 C18_3 F18_3 178.6(9) . . . . ?
C16_3 C17_3 C18_3 C19_3 -1.0(17) . . . . ?
C17_3 C18_3 C19_3 C20_3 -0.6(18) . . . . ?
F18_3 C18_3 C19_3 C20_3 179.7(10) . . . . ?
C17_3 C18_3 C19_3 F19_3 -179.5(10) . . . . ?
F18_3 C18_3 C19_3 F19_3 0.9(16) . . . . ?
F19_3 C19_3 C20_3 C21_3 179.9(9) . . . . ?
C18_3 C19_3 C20_3 C21_3 1.1(17) . . . . ?
C19_3 C20_3 C21_3 N22_3 179.2(9) . . . . ?
C19_3 C20_3 C21_3 C16_3 0.1(15) . . . . ?
N15_3 C16_3 C21_3 N22_3 0.6(15) . . . . ?
C17_3 C16_3 C21_3 N22_3 179.1(9) . . . . ?
N15_3 C16_3 C21_3 C20_3 179.8(9) . . . . ?
C17_3 C16_3 C21_3 C20_3 -1.7(15) . . . . ?
C20_3 C21_3 N22_3 C23_3 -177.6(9) . . . . ?
C16_3 C21_3 N22_3 C23_3 1.6(14) . . . . ?
C21_3 N22_3 C23_3 N24_3 178.6(8) . . . . ?
C21_3 N22_3 C23_3 C14_3 -2.7(14) . . . . ?
N15_3 C14_3 C23_3 N22_3 1.6(16) . . . . ?
N13_3 C14_3 C23_3 N22_3 -178.0(9) . . . . ?
N15_3 C14_3 C23_3 N24_3 -179.7(9) . . . . ?
N13_3 C14_3 C23_3 N24_3 0.7(13) . . . . ?
N22_3 C23_3 N24_3 C25_3 177.2(9) . . . . ?
C14_3 C23_3 N24_3 C25_3 -1.6(14) . . . . ?
C23_3 N24_3 C25_3 C26_3 178.8(9) . . . . ?
C23_3 N24_3 C25_3 C12_3 1.3(14) . . . . ?
C11_3 C12_3 C25_3 C26_3 0.9(15) . . . . ?
N13_3 C12_3 C25_3 C26_3 -177.6(9) . . . . ?
C11_3 C12_3 C25_3 N24_3 178.3(9) . . . . ?
N13_3 C12_3 C25_3 N24_3 -0.2(14) . . . . ?
N24_3 C25_3 C26_3 C3_3 -5.1(14) . . . . ?
C12_3 C25_3 C26_3 C3_3 172.3(9) . . . . ?
N24_3 C25_3 C26_3 C27_3 179.8(9) . . . . ?
C12_3 C25_3 C26_3 C27_3 -2.8(15) . . . . ?
C25_3 C26_3 C27_3 C32_3 3.3(15) . . . . ?
C3_3 C26_3 C27_3 C32_3 -171.7(9) . . . . ?
C25_3 C26_3 C27_3 C28_3 -178.3(9) . . . . ?
C3_3 C26_3 C27_3 C28_3 6.7(15) . . . . ?
C32_3 C27_3 C28_3 C29_3 0.0(15) . . . . ?
C26_3 C27_3 C28_3 C29_3 -178.4(10) . . . . ?
C27_3 C28_3 C29_3 C30_3 0.0(16) . . . . ?
C28_3 C29_3 C30_3 C31_3 0.2(18) . . . . ?
C29_3 C30_3 C31_3 C32_3 -0.3(18) . . . . ?
C28_3 C27_3 C32_3 C31_3 -0.2(15) . . . . ?
C26_3 C27_3 C32_3 C31_3 178.3(9) . . . . ?
C28_3 C27_3 C32_3 C11_3 179.7(9) . . . . ?
C26_3 C27_3 C32_3 C11_3 -1.9(15) . . . . ?
C30_3 C31_3 C32_3 C27_3 0.3(16) . . . . ?
C30_3 C31_3 C32_3 C11_3 -179.5(10) . . . . ?
C12_3 C11_3 C32_3 C27_3 -0.1(15) . . . . ?
C1_3 C11_3 C32_3 C27_3 171.5(10) . . . . ?
C12_3 C11_3 C32_3 C31_3 179.8(10) . . . . ?
C1_3 C11_3 C32_3 C31_3 -8.6(16) . . . . ?
C2_3 Si1_3 C41_3 C43_3 -61.0(9) . . . . ?
C47_3 Si1_3 C41_3 C43_3 57.0(10) . . . . ?
C44_3 Si1_3 C41_3 C43_3 -177.5(8) . . . . ?
C2_3 Si1_3 C41_3 C42_3 64.7(9) . . . . ?
C47_3 Si1_3 C41_3 C42_3 -177.4(8) . . . . ?
C44_3 Si1_3 C41_3 C42_3 -51.9(9) . . . . ?
C2_3 Si1_3 C44_3 C46_3 62.1(9) . . . . ?
C47_3 Si1_3 C44_3 C46_3 -57.6(10) . . . . ?
C41_3 Si1_3 C44_3 C46_3 178.2(8) . . . . ?
C2_3 Si1_3 C44_3 C45_3 -171.5(8) . . . . ?
C47_3 Si1_3 C44_3 C45_3 68.8(10) . . . . ?
C41_3 Si1_3 C44_3 C45_3 -55.5(10) . . . . ?
C2_3 Si1_3 C47_3 C48_3 -1.5(18) . . . . ?
C44_3 Si1_3 C47_3 C48_3 117.4(16) . . . . ?
C41_3 Si1_3 C47_3 C48_3 -118.2(16) . . . . ?
C2_3 Si1_3 C47_3 C49_3 171.5(13) . . . . ?
C44_3 Si1_3 C47_3 C49_3 -69.5(15) . . . . ?
C41_3 Si1_3 C47_3 C49_3 54.9(15) . . . . ?
C4_3 Si2_3 C51_3 C52_3 41.2(12) . . . . ?
C54_3 Si2_3 C51_3 C52_3 -76.7(11) . . . . ?
C57_3 Si2_3 C51_3 C52_3 156.4(10) . . . . ?
C4_3 Si2_3 C51_3 C53_3 -179.0(11) . . . . ?
C54_3 Si2_3 C51_3 C53_3 63.1(12) . . . . ?
C57_3 Si2_3 C51_3 C53_3 -63.8(12) . . . . ?
C4_3 Si2_3 C54_3 C55_3 -58.6(10) . . . . ?
C51_3 Si2_3 C54_3 C55_3 59.2(11) . . . . ?
C57_3 Si2_3 C54_3 C55_3 -173.9(9) . . . . ?
C4_3 Si2_3 C54_3 C56_3 171.3(10) . . . . ?
C51_3 Si2_3 C54_3 C56_3 -70.8(11) . . . . ?
C57_3 Si2_3 C54_3 C56_3 56.0(11) . . . . ?
C4_3 Si2_3 C57_3 C58_3 -67.1(9) . . . . ?
C51_3 Si2_3 C57_3 C58_3 177.8(9) . . . . ?
C54_3 Si2_3 C57_3 C58_3 48.1(10) . . . . ?
C4_3 Si2_3 C57_3 C59_3 55.7(10) . . . . ?
C51_3 Si2_3 C57_3 C59_3 -59.4(10) . . . . ?
C54_3 Si2_3 C57_3 C59_3 170.9(8) . . . . ?
C32_4 C11_4 C12_4 N13_4 -179.2(9) . . . . ?
C1_4 C11_4 C12_4 N13_4 4.0(14) . . . . ?
C32_4 C11_4 C12_4 C25_4 1.2(15) . . . . ?
C1_4 C11_4 C12_4 C25_4 -175.6(9) . . . . ?
C11_4 C12_4 N13_4 C14_4 -179.7(9) . . . . ?
C25_4 C12_4 N13_4 C14_4 0.0(14) . . . . ?
C12_4 N13_4 C14_4 N15_4 -178.3(9) . . . . ?
C12_4 N13_4 C14_4 C23_4 1.8(14) . . . . ?
N13_4 C14_4 N15_4 C16_4 -178.4(8) . . . . ?
C23_4 C14_4 N15_4 C16_4 1.5(14) . . . . ?
C14_4 N15_4 C16_4 C17_4 178.8(9) . . . . ?
C14_4 N15_4 C16_4 C21_4 -0.7(14) . . . . ?
N15_4 C16_4 C17_4 C18_4 -178.2(9) . . . . ?
C21_4 C16_4 C17_4 C18_4 1.3(15) . . . . ?
C16_4 C17_4 C18_4 F18_4 180.0(9) . . . . ?
C16_4 C17_4 C18_4 C19_4 -1.5(16) . . . . ?
C17_4 C18_4 C19_4 C20_4 0.4(17) . . . . ?
F18_4 C18_4 C19_4 C20_4 179.0(9) . . . . ?
C17_4 C18_4 C19_4 F19_4 -178.1(9) . . . . ?
F18_4 C18_4 C19_4 F19_4 0.6(15) . . . . ?
F19_4 C19_4 C20_4 C21_4 179.3(9) . . . . ?
C18_4 C19_4 C20_4 C21_4 0.8(17) . . . . ?
C19_4 C20_4 C21_4 N22_4 179.1(10) . . . . ?
C19_4 C20_4 C21_4 C16_4 -1.0(16) . . . . ?
N15_4 C16_4 C21_4 N22_4 -0.7(16) . . . . ?
C17_4 C16_4 C21_4 N22_4 179.8(9) . . . . ?
N15_4 C16_4 C21_4 C20_4 179.4(9) . . . . ?
C17_4 C16_4 C21_4 C20_4 -0.1(15) . . . . ?
C20_4 C21_4 N22_4 C23_4 -178.8(9) . . . . ?
C16_4 C21_4 N22_4 C23_4 1.3(14) . . . . ?
C21_4 N22_4 C23_4 N24_4 178.8(9) . . . . ?
C21_4 N22_4 C23_4 C14_4 -0.5(14) . . . . ?
N15_4 C14_4 C23_4 N22_4 -0.9(16) . . . . ?
N13_4 C14_4 C23_4 N22_4 178.9(9) . . . . ?
N15_4 C14_4 C23_4 N24_4 179.7(9) . . . . ?
N13_4 C14_4 C23_4 N24_4 -0.5(13) . . . . ?
N22_4 C23_4 N24_4 C25_4 177.8(9) . . . . ?
C14_4 C23_4 N24_4 C25_4 -2.8(14) . . . . ?
C23_4 N24_4 C25_4 C26_4 178.3(9) . . . . ?
C23_4 N24_4 C25_4 C12_4 4.6(14) . . . . ?
C11_4 C12_4 C25_4 N24_4 176.6(9) . . . . ?
N13_4 C12_4 C25_4 N24_4 -3.0(13) . . . . ?
C11_4 C12_4 C25_4 C26_4 2.7(15) . . . . ?
N13_4 C12_4 C25_4 C26_4 -176.9(9) . . . . ?
N24_4 C25_4 C26_4 C3_4 -0.3(14) . . . . ?
C12_4 C25_4 C26_4 C3_4 173.3(9) . . . . ?
N24_4 C25_4 C26_4 C27_4 -178.5(9) . . . . ?
C12_4 C25_4 C26_4 C27_4 -4.9(15) . . . . ?
C25_4 C26_4 C27_4 C28_4 -178.0(9) . . . . ?
C3_4 C26_4 C27_4 C28_4 3.9(16) . . . . ?
C25_4 C26_4 C27_4 C32_4 3.2(15) . . . . ?
C3_4 C26_4 C27_4 C32_4 -174.9(9) . . . . ?
C32_4 C27_4 C28_4 C29_4 0.2(16) . . . . ?
C26_4 C27_4 C28_4 C29_4 -178.6(10) . . . . ?
C27_4 C28_4 C29_4 C30_4 -0.5(17) . . . . ?
C28_4 C29_4 C30_4 C31_4 0.7(17) . . . . ?
C29_4 C30_4 C31_4 C32_4 -0.5(16) . . . . ?
C30_4 C31_4 C32_4 C27_4 0.2(15) . . . . ?
C30_4 C31_4 C32_4 C11_4 178.2(9) . . . . ?
C28_4 C27_4 C32_4 C31_4 0.0(14) . . . . ?
C26_4 C27_4 C32_4 C31_4 178.8(9) . . . . ?
C28_4 C27_4 C32_4 C11_4 -178.2(9) . . . . ?
C26_4 C27_4 C32_4 C11_4 0.7(14) . . . . ?
C12_4 C11_4 C32_4 C31_4 179.1(9) . . . . ?
C1_4 C11_4 C32_4 C31_4 -4.1(15) . . . . ?
C12_4 C11_4 C32_4 C27_4 -2.8(14) . . . . ?
C1_4 C11_4 C32_4 C27_4 173.9(9) . . . . ?
C2_4 Si1_4 C41_4 C43_4 -58.9(11) . . . . ?
C44_4 Si1_4 C41_4 C43_4 -174.5(9) . . . . ?
C47_4 Si1_4 C41_4 C43_4 55.5(11) . . . . ?
C2_4 Si1_4 C41_4 C42_4 66.7(10) . . . . ?
C44_4 Si1_4 C41_4 C42_4 -48.9(11) . . . . ?
C47_4 Si1_4 C41_4 C42_4 -178.9(9) . . . . ?
C2_4 Si1_4 C44_4 C46_4 61.2(10) . . . . ?
C47_4 Si1_4 C44_4 C46_4 -56.7(10) . . . . ?
C41_4 Si1_4 C44_4 C46_4 175.9(9) . . . . ?
C2_4 Si1_4 C44_4 C45_4 -169.6(10) . . . . ?
C47_4 Si1_4 C44_4 C45_4 72.5(11) . . . . ?
C41_4 Si1_4 C44_4 C45_4 -54.9(11) . . . . ?
C2_4 Si1_4 C47_4 C48_4 176.1(11) . . . . ?
C44_4 Si1_4 C47_4 C48_4 -65.2(12) . . . . ?
C41_4 Si1_4 C47_4 C48_4 61.7(13) . . . . ?
C2_4 Si1_4 C47_4 C49_4 -44.0(12) . . . . ?
C44_4 Si1_4 C47_4 C49_4 74.6(11) . . . . ?
C41_4 Si1_4 C47_4 C49_4 -158.4(10) . . . . ?
C4_4 Si2_4 C51_4 C52_4 55.5(9) . . . . ?
C57_4 Si2_4 C51_4 C52_4 -62.2(10) . . . . ?
C54_4 Si2_4 C51_4 C52_4 174.0(8) . . . . ?
C4_4 Si2_4 C51_4 C53_4 -69.3(9) . . . . ?
C57_4 Si2_4 C51_4 C53_4 173.0(8) . . . . ?
C54_4 Si2_4 C51_4 C53_4 49.1(9) . . . . ?
C4_4 Si2_4 C54_4 C56_4 -66.1(9) . . . . ?
C57_4 Si2_4 C54_4 C56_4 50.4(9) . . . . ?
C51_4 Si2_4 C54_4 C56_4 176.6(8) . . . . ?
C4_4 Si2_4 C54_4 C55_4 166.0(8) . . . . ?
C57_4 Si2_4 C54_4 C55_4 -77.5(9) . . . . ?
C51_4 Si2_4 C54_4 C55_4 48.7(9) . . . . ?
C4_4 Si2_4 C57_4 C59_4 -31.3(14) . . . . ?
C51_4 Si2_4 C57_4 C59_4 86.5(13) . . . . ?
C54_4 Si2_4 C57_4 C59_4 -149.2(12) . . . . ?
C4_4 Si2_4 C57_4 C58_4 -173.3(11) . . . . ?
C51_4 Si2_4 C57_4 C58_4 -55.5(13) . . . . ?
C54_4 Si2_4 C57_4 C58_4 68.7(13) . . . . ?
C57_5 Si2_5 C4_5 C3_5 -137(5) . . . . ?
C51_5 Si2_5 C4_5 C3_5 104(5) . . . . ?
C54_5 Si2_5 C4_5 C3_5 -13(5) . . . . ?
C32_5 C11_5 C12_5 N13_5 179.2(9) . . . . ?
C1_5 C11_5 C12_5 N13_5 -5.2(14) . . . . ?
C32_5 C11_5 C12_5 C25_5 -3.3(14) . . . . ?
C1_5 C11_5 C12_5 C25_5 172.3(9) . . . . ?
C11_5 C12_5 N13_5 C14_5 177.5(9) . . . . ?
C25_5 C12_5 N13_5 C14_5 0.1(14) . . . . ?
C12_5 N13_5 C14_5 N15_5 179.1(9) . . . . ?
C12_5 N13_5 C14_5 C23_5 -0.3(14) . . . . ?
N13_5 C14_5 N15_5 C16_5 179.0(8) . . . . ?
C23_5 C14_5 N15_5 C16_5 -1.6(14) . . . . ?
C14_5 N15_5 C16_5 C17_5 -178.1(9) . . . . ?
C14_5 N15_5 C16_5 C21_5 1.7(14) . . . . ?
N15_5 C16_5 C17_5 C18_5 178.5(9) . . . . ?
C21_5 C16_5 C17_5 C18_5 -1.2(15) . . . . ?
C16_5 C17_5 C18_5 F18_5 -179.9(9) . . . . ?
C16_5 C17_5 C18_5 C19_5 1.5(17) . . . . ?
F18_5 C18_5 C19_5 C20_5 179.3(10) . . . . ?
C17_5 C18_5 C19_5 C20_5 -2.1(18) . . . . ?
F18_5 C18_5 C19_5 F19_5 1.4(16) . . . . ?
C17_5 C18_5 C19_5 F19_5 -179.9(9) . . . . ?
F19_5 C19_5 C20_5 C21_5 -179.8(9) . . . . ?
C18_5 C19_5 C20_5 C21_5 2.3(18) . . . . ?
C19_5 C20_5 C21_5 N22_5 -179.9(10) . . . . ?
C19_5 C20_5 C21_5 C16_5 -2.0(16) . . . . ?
N15_5 C16_5 C21_5 N22_5 -0.4(15) . . . . ?
C17_5 C16_5 C21_5 N22_5 179.3(9) . . . . ?
N15_5 C16_5 C21_5 C20_5 -178.2(9) . . . . ?
C17_5 C16_5 C21_5 C20_5 1.5(15) . . . . ?
C20_5 C21_5 N22_5 C23_5 176.9(10) . . . . ?
C16_5 C21_5 N22_5 C23_5 -1.0(14) . . . . ?
C21_5 N22_5 C23_5 N24_5 -179.9(9) . . . . ?
C21_5 N22_5 C23_5 C14_5 1.1(15) . . . . ?
N15_5 C14_5 C23_5 N22_5 0.3(16) . . . . ?
N13_5 C14_5 C23_5 N22_5 179.7(9) . . . . ?
N15_5 C14_5 C23_5 N24_5 -178.8(9) . . . . ?
N13_5 C14_5 C23_5 N24_5 0.6(14) . . . . ?
N22_5 C23_5 N24_5 C25_5 -179.8(9) . . . . ?
C14_5 C23_5 N24_5 C25_5 -0.7(15) . . . . ?
C23_5 N24_5 C25_5 C26_5 -178.3(9) . . . . ?
C23_5 N24_5 C25_5 C12_5 0.4(14) . . . . ?
C11_5 C12_5 C25_5 C26_5 1.1(14) . . . . ?
N13_5 C12_5 C25_5 C26_5 178.7(9) . . . . ?
C11_5 C12_5 C25_5 N24_5 -177.6(9) . . . . ?
N13_5 C12_5 C25_5 N24_5 -0.1(13) . . . . ?
N24_5 C25_5 C26_5 C27_5 -178.9(9) . . . . ?
C12_5 C25_5 C26_5 C27_5 2.4(15) . . . . ?
N24_5 C25_5 C26_5 C3_5 6.0(14) . . . . ?
C12_5 C25_5 C26_5 C3_5 -172.7(9) . . . . ?
C25_5 C26_5 C27_5 C28_5 178.7(9) . . . . ?
C3_5 C26_5 C27_5 C28_5 -6.6(16) . . . . ?
C25_5 C26_5 C27_5 C32_5 -3.6(14) . . . . ?
C3_5 C26_5 C27_5 C32_5 171.1(9) . . . . ?
C32_5 C27_5 C28_5 C29_5 1.3(15) . . . . ?
C26_5 C27_5 C28_5 C29_5 179.0(10) . . . . ?
C27_5 C28_5 C29_5 C30_5 0.0(17) . . . . ?
C28_5 C29_5 C30_5 C31_5 0.4(17) . . . . ?
C29_5 C30_5 C31_5 C32_5 -2.2(16) . . . . ?
C30_5 C31_5 C32_5 C27_5 3.5(15) . . . . ?
C30_5 C31_5 C32_5 C11_5 -178.8(9) . . . . ?
C28_5 C27_5 C32_5 C31_5 -3.0(14) . . . . ?
C26_5 C27_5 C32_5 C31_5 179.2(9) . . . . ?
C28_5 C27_5 C32_5 C11_5 179.2(9) . . . . ?
C26_5 C27_5 C32_5 C11_5 1.4(14) . . . . ?
C12_5 C11_5 C32_5 C31_5 -175.6(9) . . . . ?
C1_5 C11_5 C32_5 C31_5 9.0(15) . . . . ?
C12_5 C11_5 C32_5 C27_5 2.0(14) . . . . ?
C1_5 C11_5 C32_5 C27_5 -173.4(9) . . . . ?
C2_5 Si1_5 C41_5 C43_5 52.8(10) . . . . ?
C44_5 Si1_5 C41_5 C43_5 170.1(9) . . . . ?
C47_5 Si1_5 C41_5 C43_5 -64.9(10) . . . . ?
C2_5 Si1_5 C41_5 C42_5 -70.5(9) . . . . ?
C44_5 Si1_5 C41_5 C42_5 46.8(10) . . . . ?
C47_5 Si1_5 C41_5 C42_5 171.7(8) . . . . ?
C2_5 Si1_5 C44_5 C46_5 -55.3(10) . . . . ?
C41_5 Si1_5 C44_5 C46_5 -172.2(9) . . . . ?
C47_5 Si1_5 C44_5 C46_5 61.9(10) . . . . ?
C2_5 Si1_5 C44_5 C45_5 177.6(10) . . . . ?
C41_5 Si1_5 C44_5 C45_5 60.7(11) . . . . ?
C47_5 Si1_5 C44_5 C45_5 -65.1(11) . . . . ?
C2_5 Si1_5 C47_5 C49_5 -25.7(12) . . . . ?
C41_5 Si1_5 C47_5 C49_5 91.4(11) . . . . ?
C44_5 Si1_5 C47_5 C49_5 -142.8(11) . . . . ?
C2_5 Si1_5 C47_5 C48_5 -157.7(10) . . . . ?
C41_5 Si1_5 C47_5 C48_5 -40.6(12) . . . . ?
C44_5 Si1_5 C47_5 C48_5 85.2(11) . . . . ?
C4_5 Si2_5 C51_5 C52_5 -62.8(10) . . . . ?
C57_5 Si2_5 C51_5 C52_5 179.0(9) . . . . ?
C54_5 Si2_5 C51_5 C52_5 51.2(11) . . . . ?
C4_5 Si2_5 C51_5 C53_5 63.1(10) . . . . ?
C57_5 Si2_5 C51_5 C53_5 -55.1(10) . . . . ?
C54_5 Si2_5 C51_5 C53_5 177.1(9) . . . . ?
C4_5 Si2_5 C54_5 C56_5 169.9(10) . . . . ?
C57_5 Si2_5 C54_5 C56_5 -70.4(11) . . . . ?
C51_5 Si2_5 C54_5 C56_5 54.3(11) . . . . ?
C4_5 Si2_5 C54_5 C55_5 -57.7(10) . . . . ?
C57_5 Si2_5 C54_5 C55_5 61.9(10) . . . . ?
C51_5 Si2_5 C54_5 C55_5 -173.3(9) . . . . ?
C4_5 Si2_5 C57_5 C58_5 43.4(11) . . . . ?
C51_5 Si2_5 C57_5 C58_5 161.2(10) . . . . ?
C54_5 Si2_5 C57_5 C58_5 -74.3(11) . . . . ?
C4_5 Si2_5 C57_5 C59_5 175.4(10) . . . . ?
C51_5 Si2_5 C57_5 C59_5 -66.8(12) . . . . ?
C54_5 Si2_5 C57_5 C59_5 57.6(12) . . . . ?
C41_6 Si1_6 C2_6 C1_6 -106(5) . . . . ?
C44_6 Si1_6 C2_6 C1_6 128(5) . . . . ?
C47_6 Si1_6 C2_6 C1_6 14(5) . . . . ?
C32_6 C11_6 C12_6 N13_6 179.4(9) . . . . ?
C1_6 C11_6 C12_6 N13_6 -4.1(14) . . . . ?
C32_6 C11_6 C12_6 C25_6 -4.7(15) . . . . ?
C1_6 C11_6 C12_6 C25_6 171.9(9) . . . . ?
C11_6 C12_6 N13_6 C14_6 178.2(9) . . . . ?
C25_6 C12_6 N13_6 C14_6 2.3(14) . . . . ?
C12_6 N13_6 C14_6 N15_6 179.0(9) . . . . ?
C12_6 N13_6 C14_6 C23_6 -1.7(14) . . . . ?
N13_6 C14_6 N15_6 C16_6 178.8(8) . . . . ?
C23_6 C14_6 N15_6 C16_6 -0.6(14) . . . . ?
C14_6 N15_6 C16_6 C17_6 -178.6(9) . . . . ?
C14_6 N15_6 C16_6 C21_6 1.5(14) . . . . ?
N15_6 C16_6 C17_6 C18_6 -180.0(9) . . . . ?
C21_6 C16_6 C17_6 C18_6 -0.1(15) . . . . ?
C16_6 C17_6 C18_6 F18_6 -179.7(9) . . . . ?
C16_6 C17_6 C18_6 C19_6 1.5(16) . . . . ?
C17_6 C18_6 C19_6 C20_6 -1.3(17) . . . . ?
F18_6 C18_6 C19_6 C20_6 179.8(9) . . . . ?
C17_6 C18_6 C19_6 F19_6 -179.9(9) . . . . ?
F18_6 C18_6 C19_6 F19_6 1.2(14) . . . . ?
F19_6 C19_6 C20_6 C21_6 178.3(9) . . . . ?
C18_6 C19_6 C20_6 C21_6 -0.3(16) . . . . ?
C19_6 C20_6 C21_6 N22_6 -179.6(9) . . . . ?
C19_6 C20_6 C21_6 C16_6 1.6(15) . . . . ?
N15_6 C16_6 C21_6 N22_6 -0.3(15) . . . . ?
C17_6 C16_6 C21_6 N22_6 179.9(9) . . . . ?
N15_6 C16_6 C21_6 C20_6 178.4(9) . . . . ?
C17_6 C16_6 C21_6 C20_6 -1.4(15) . . . . ?
C20_6 C21_6 N22_6 C23_6 179.3(9) . . . . ?
C16_6 C21_6 N22_6 C23_6 -2.1(14) . . . . ?
C21_6 N22_6 C23_6 N24_6 -178.0(8) . . . . ?
C21_6 N22_6 C23_6 C14_6 3.1(14) . . . . ?
N15_6 C14_6 C23_6 N22_6 -1.9(15) . . . . ?
N13_6 C14_6 C23_6 N22_6 178.8(9) . . . . ?
N15_6 C14_6 C23_6 N24_6 179.1(9) . . . . ?
N13_6 C14_6 C23_6 N24_6 -0.2(13) . . . . ?
N22_6 C23_6 N24_6 C25_6 -177.6(9) . . . . ?
C14_6 C23_6 N24_6 C25_6 1.4(14) . . . . ?
C23_6 N24_6 C25_6 C26_6 -178.8(9) . . . . ?
C23_6 N24_6 C25_6 C12_6 -0.8(14) . . . . ?
N13_6 C12_6 C25_6 C26_6 177.0(9) . . . . ?
C11_6 C12_6 C25_6 C26_6 1.0(14) . . . . ?
N13_6 C12_6 C25_6 N24_6 -1.0(13) . . . . ?
C11_6 C12_6 C25_6 N24_6 -177.0(9) . . . . ?
N24_6 C25_6 C26_6 C3_6 2.6(14) . . . . ?
C12_6 C25_6 C26_6 C3_6 -175.2(9) . . . . ?
N24_6 C25_6 C26_6 C27_6 -179.1(9) . . . . ?
C12_6 C25_6 C26_6 C27_6 3.0(15) . . . . ?
C25_6 C26_6 C27_6 C28_6 178.2(9) . . . . ?
C3_6 C26_6 C27_6 C28_6 -3.6(15) . . . . ?
C25_6 C26_6 C27_6 C32_6 -3.3(15) . . . . ?
C3_6 C26_6 C27_6 C32_6 174.9(9) . . . . ?
C32_6 C27_6 C28_6 C29_6 -0.5(15) . . . . ?
C26_6 C27_6 C28_6 C29_6 178.0(10) . . . . ?
C27_6 C28_6 C29_6 C30_6 1.2(16) . . . . ?
C28_6 C29_6 C30_6 C31_6 -2.0(16) . . . . ?
C29_6 C30_6 C31_6 C32_6 2.0(16) . . . . ?
C30_6 C31_6 C32_6 C27_6 -1.2(16) . . . . ?
C30_6 C31_6 C32_6 C11_6 -179.0(10) . . . . ?
C28_6 C27_6 C32_6 C31_6 0.4(15) . . . . ?
C26_6 C27_6 C32_6 C31_6 -178.1(9) . . . . ?
C28_6 C27_6 C32_6 C11_6 178.3(9) . . . . ?
C26_6 C27_6 C32_6 C11_6 -0.3(14) . . . . ?
C12_6 C11_6 C32_6 C31_6 -178.0(9) . . . . ?
C1_6 C11_6 C32_6 C31_6 5.5(16) . . . . ?
C12_6 C11_6 C32_6 C27_6 4.3(15) . . . . ?
C1_6 C11_6 C32_6 C27_6 -172.2(9) . . . . ?
C2_6 Si1_6 C41_6 C42_6 -62.4(11) . . . . ?
C44_6 Si1_6 C41_6 C42_6 58.6(12) . . . . ?
C47_6 Si1_6 C41_6 C42_6 179.5(10) . . . . ?
C2_6 Si1_6 C41_6 C43_6 60.1(12) . . . . ?
C44_6 Si1_6 C41_6 C43_6 -178.9(10) . . . . ?
C47_6 Si1_6 C41_6 C43_6 -58.1(12) . . . . ?
C2_6 Si1_6 C44_6 C45_6 44.8(12) . . . . ?
C41_6 Si1_6 C44_6 C45_6 -77.3(12) . . . . ?
C47_6 Si1_6 C44_6 C45_6 160.0(11) . . . . ?
C2_6 Si1_6 C44_6 C46_6 175.4(10) . . . . ?
C41_6 Si1_6 C44_6 C46_6 53.3(12) . . . . ?
C47_6 Si1_6 C44_6 C46_6 -69.4(12) . . . . ?
C2_6 Si1_6 C47_6 C49_6 -56.8(15) . . . . ?
C41_6 Si1_6 C47_6 C49_6 62.7(15) . . . . ?
C44_6 Si1_6 C47_6 C49_6 -172.1(14) . . . . ?
C2_6 Si1_6 C47_6 C48_6 64.4(13) . . . . ?
C41_6 Si1_6 C47_6 C48_6 -176.1(11) . . . . ?
C44_6 Si1_6 C47_6 C48_6 -50.9(13) . . . . ?
C4_6 Si2_6 C54_6 C55_6 -37.7(17) . . . . ?
C57_6 Si2_6 C54_6 C55_6 80.7(16) . . . . ?
C51_6 Si2_6 C54_6 C55_6 -153.7(15) . . . . ?
C4_6 Si2_6 C54_6 C56_6 169.5(11) . . . . ?
C57_6 Si2_6 C54_6 C56_6 -72.0(13) . . . . ?
C51_6 Si2_6 C54_6 C56_6 53.5(14) . . . . ?
C4_6 Si2_6 C57_6 C58_6 54.0(11) . . . . ?
C54_6 Si2_6 C57_6 C58_6 -64.9(12) . . . . ?
C51_6 Si2_6 C57_6 C58_6 169.6(10) . . . . ?
C4_6 Si2_6 C57_6 C59_6 -176.4(9) . . . . ?
C54_6 Si2_6 C57_6 C59_6 64.7(11) . . . . ?
C51_6 Si2_6 C57_6 C59_6 -60.8(11) . . . . ?

_refine_diff_density_max         0.502
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.051

_shelxl_version_number           2014-3


# start Validation Reply Form
_vrf_THETM01_fap3                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Yes, the resolution and more general the overall quality of 
this structure is seriously limited. This has of course consequences 
for the usability of the results. However the main purpose of this 
structure analysis was the determination of the molecules orientation 
with respect to the unit cell axes, and this could be established without 
doubt.
;
_vrf_PLAT222_fap3                
;
PROBLEM: Large Non-Solvent H Uiso(max)/Uiso(min) .. 10.0 Ratio
RESPONSE: The H Uiso values are coupled to the C Uiso values and so the 
reason for this alert are some enlarged Uiso values for carbon atoms in 
disordered iPr-groups. Due to the lack of enough good data it wasn't possible  
to model this disorder reasonably. This has absolutely no effect on the 
purpose of this structure analysis, namely the determination of the molecules 
orientation with respect to the unit cell axes. 
;
_vrf_PLAT412_fap3                
;
PROBLEM: Short Intra XH3 .. XHn H53A_1 .. H59A_1 .. 1.68 Ang.
RESPONSE: As in the previous alert the reason for these contacts is the not 
adequately modelled disorder of some i-Pr groups. Again, this has absolutely 
no effect on the purpose of this structure analysis, namely the determination 
of the molecules orientation with respect to the unit cell axes. 
;
# end Validation Reply Form

#==================================================================



