#------------------------------------------------------------------------------
#$Date: 2016-03-22 10:40:54 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178880 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/09/4110925.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4110925
loop_
_publ_author_name
'Anne J. McNeil'
'Peter Müller'
'James E. Whitten'
'Timothy M. Swager'
_publ_section_title
;
 Conjugated Polymers in an Arene Sandwich
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12426
_journal_page_last               12427
_journal_paper_doi               10.1021/ja0648099
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C96 H108 N2 O4 Si2'
_chemical_formula_weight         1410.02
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.5250(10)
_cell_angle_beta                 110.0680(10)
_cell_angle_gamma                95.8310(10)
_cell_formula_units_Z            1
_cell_length_a                   11.2561(3)
_cell_length_b                   13.2580(5)
_cell_length_c                   14.5786(5)
_cell_measurement_reflns_used    9528
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.28
_cell_volume                     1947.07(11)
_computing_cell_refinement       'SAINT 5 (Bruker-AXS, 2003)'
_computing_data_collection       'SMART 5 (Bruker-AXS, 2003)'
_computing_data_reduction        'SAINT 5 (Bruker-AXS, 2003)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43689
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.9851
_exptl_absorpt_correction_T_min  0.9561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_description       block
_exptl_crystal_F_000             758
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         10903
_refine_ls_number_restraints     925
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0840P)²+0.5798P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1427
_reflns_number_gt                9206
_reflns_number_total             10903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0648099si20060706_020043.cif
_cod_data_source_block           06072
_cod_original_cell_volume        1947.06(11)
_cod_database_code               4110925
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
O2 O -0.77040(10) -0.14019(8) 0.36149(7) 0.0345(2) Uani 1 1 d . . .
O3 O -0.71262(9) -0.33325(7) 0.08258(7) 0.03035(19) Uani 1 1 d . . .
C1 C -0.68867(11) 0.07162(9) 0.17866(9) 0.0252(2) Uani 1 1 d . . .
C2 C -0.70705(12) 0.17437(10) 0.18547(11) 0.0305(3) Uani 1 1 d . . .
H2 H -0.7224 0.2144 0.2420 0.037 Uiso 1 1 calc R . .
C3 C -0.70276(13) 0.21836(11) 0.10839(12) 0.0368(3) Uani 1 1 d . . .
H3 H -0.7153 0.2888 0.1124 0.044 Uiso 1 1 calc R . .
C4 C -0.68039(13) 0.16015(12) 0.02640(12) 0.0382(3) Uani 1 1 d . . .
H4 H -0.6774 0.1911 -0.0255 0.046 Uiso 1 1 calc R . .
C5 C -0.66215(12) 0.05662(11) 0.01872(10) 0.0319(3) Uani 1 1 d . . .
H5 H -0.6466 0.0169 -0.0378 0.038 Uiso 1 1 calc R . .
C6 C -0.66706(11) 0.01246(10) 0.09507(9) 0.0261(2) Uani 1 1 d . . .
C7 C -0.64549(11) -0.09706(9) 0.10104(9) 0.0246(2) Uani 1 1 d . A .
H7 H -0.6279 -0.1372 0.0415 0.030 Uiso 1 1 calc R . .
C8 C -0.53275(11) -0.07924(9) 0.20155(9) 0.0261(2) Uani 1 1 d . . .
C9 C -0.41885(13) -0.11586(11) 0.21467(11) 0.0327(3) Uani 1 1 d . . .
H9 H -0.4062 -0.1583 0.1578 0.039 Uiso 1 1 calc R . .
C10 C -0.32304(13) -0.08990(12) 0.31188(11) 0.0374(3) Uani 1 1 d . . .
H10 H -0.2439 -0.1134 0.3210 0.045 Uiso 1 1 calc R . .
C11 C -0.34212(13) -0.02986(11) 0.39565(11) 0.0340(3) Uani 1 1 d . . .
H11 H -0.2767 -0.0131 0.4619 0.041 Uiso 1 1 calc R . .
C12 C -0.45808(12) 0.00579(10) 0.38210(10) 0.0294(2) Uani 1 1 d . . .
H12 H -0.4717 0.0468 0.4391 0.035 Uiso 1 1 calc R . .
C13 C -0.55194(11) -0.01879(9) 0.28611(9) 0.0253(2) Uani 1 1 d . . .
C14 C -0.68299(11) 0.01377(9) 0.25790(9) 0.0233(2) Uani 1 1 d . . .
H14 H -0.6943 0.0588 0.3186 0.028 Uiso 1 1 calc R . .
C15 C -0.78540(11) -0.09187(8) 0.20662(8) 0.0214(2) Uani 1 1 d . A .
C16 C -0.76213(12) -0.16106(9) 0.27894(9) 0.0260(2) Uani 1 1 d . A .
N1 N -0.73285(11) -0.25437(8) 0.23330(8) 0.0269(2) Uani 1 1 d DU . .
C41 C -0.7403(7) -0.3507(8) 0.2697(9) 0.0289(13) Uani 0.454(3) 1 d PDU A 1
H41A H -0.7733 -0.4145 0.2100 0.035 Uiso 0.454(3) 1 calc PR A 1
H41B H -0.8030 -0.3484 0.3037 0.035 Uiso 0.454(3) 1 calc PR A 1
C42 C -0.6102(4) -0.3607(3) 0.3442(3) 0.0268(7) Uani 0.454(3) 1 d PDU A 1
H42 H -0.6255 -0.4272 0.3631 0.032 Uiso 0.454(3) 1 calc PR A 1
C43 C -0.5092(7) -0.3713(4) 0.2965(5) 0.0312(10) Uani 0.454(3) 1 d PDU A 1
H43A H -0.4241 -0.3627 0.3514 0.037 Uiso 0.454(3) 1 calc PR A 1
H43B H -0.5042 -0.3127 0.2656 0.037 Uiso 0.454(3) 1 calc PR A 1
C44 C -0.5345(8) -0.4763(7) 0.2149(8) 0.0303(14) Uani 0.454(3) 1 d PDU A 1
H44A H -0.5371 -0.5353 0.2456 0.036 Uiso 0.454(3) 1 calc PR A 1
H44B H -0.6198 -0.4860 0.1599 0.036 Uiso 0.454(3) 1 calc PR A 1
C45 C -0.4316(10) -0.4805(9) 0.1695(10) 0.0317(16) Uani 0.454(3) 1 d PDU A 1
H45A H -0.3470 -0.4734 0.2243 0.038 Uiso 0.454(3) 1 calc PR A 1
H45B H -0.4266 -0.4194 0.1418 0.038 Uiso 0.454(3) 1 calc PR A 1
C46 C -0.4571(13) -0.5829(9) 0.0845(8) 0.057(3) Uani 0.454(3) 1 d PDU A 1
H46A H -0.3893 -0.5798 0.0568 0.085 Uiso 0.454(3) 1 calc PR A 1
H46B H -0.5412 -0.5908 0.0301 0.085 Uiso 0.454(3) 1 calc PR A 1
H46C H -0.4573 -0.6434 0.1122 0.085 Uiso 0.454(3) 1 calc PR A 1
C47 C -0.5630(4) -0.2686(2) 0.4427(2) 0.0360(7) Uani 0.454(3) 1 d PDU A 1
H47A H -0.5360 -0.2026 0.4281 0.043 Uiso 0.454(3) 1 calc PR A 1
H47B H -0.6355 -0.2593 0.4655 0.043 Uiso 0.454(3) 1 calc PR A 1
C48 C -0.4504(5) -0.2855(4) 0.5288(3) 0.0528(11) Uani 0.454(3) 1 d PDU A 1
H48A H -0.4248 -0.2246 0.5894 0.079 Uiso 0.454(3) 1 calc PR A 1
H48B H -0.3773 -0.2927 0.5075 0.079 Uiso 0.454(3) 1 calc PR A 1
H48C H -0.4769 -0.3499 0.5447 0.079 Uiso 0.454(3) 1 calc PR A 1
C41A C -0.6919(6) -0.3360(7) 0.2825(8) 0.0283(13) Uani 0.344(3) 1 d PDU A 2
H41C H -0.7339 -0.4057 0.2314 0.034 Uiso 0.344(3) 1 calc PR A 2
H41D H -0.7264 -0.3313 0.3371 0.034 Uiso 0.344(3) 1 calc PR A 2
C42A C -0.5473(5) -0.3350(4) 0.3296(4) 0.0281(9) Uani 0.344(3) 1 d PDU A 2
H42A H -0.5071 -0.3122 0.2844 0.034 Uiso 0.344(3) 1 calc PR A 2
C43A C -0.5216(4) -0.4453(3) 0.3327(3) 0.0344(9) Uani 0.344(3) 1 d PDU A 2
H43C H -0.4322 -0.4377 0.3812 0.041 Uiso 0.344(3) 1 calc PR A 2
H43D H -0.5805 -0.4775 0.3598 0.041 Uiso 0.344(3) 1 calc PR A 2
C44A C -0.5383(5) -0.5204(4) 0.2316(4) 0.0366(10) Uani 0.344(3) 1 d PDU A 2
H44C H -0.6268 -0.5264 0.1824 0.044 Uiso 0.344(3) 1 calc PR A 2
H44D H -0.5299 -0.5913 0.2408 0.044 Uiso 0.344(3) 1 calc PR A 2
C45A C -0.4434(15) -0.4884(12) 0.1860(11) 0.047(2) Uani 0.344(3) 1 d PDU A 2
H45C H -0.3550 -0.4708 0.2387 0.057 Uiso 0.344(3) 1 calc PR A 2
H45D H -0.4617 -0.4239 0.1652 0.057 Uiso 0.344(3) 1 calc PR A 2
C46A C -0.4495(14) -0.5751(9) 0.0938(10) 0.038(3) Uani 0.344(3) 1 d PDU A 2
H46D H -0.3885 -0.5497 0.0659 0.057 Uiso 0.344(3) 1 calc PR A 2
H46E H -0.5371 -0.5934 0.0415 0.057 Uiso 0.344(3) 1 calc PR A 2
H46F H -0.4269 -0.6380 0.1147 0.057 Uiso 0.344(3) 1 calc PR A 2
C47A C -0.4844(4) -0.2528(3) 0.4351(3) 0.0367(9) Uani 0.344(3) 1 d PDU A 2
H47C H -0.3894 -0.2443 0.4573 0.044 Uiso 0.344(3) 1 calc PR A 2
H47D H -0.5066 -0.1838 0.4286 0.044 Uiso 0.344(3) 1 calc PR A 2
C48A C -0.5234(6) -0.2799(4) 0.5163(4) 0.0453(12) Uani 0.344(3) 1 d PDU A 2
H48D H -0.4803 -0.2233 0.5804 0.068 Uiso 0.344(3) 1 calc PR A 2
H48E H -0.4983 -0.3466 0.5258 0.068 Uiso 0.344(3) 1 calc PR A 2
H48F H -0.6172 -0.2877 0.4957 0.068 Uiso 0.344(3) 1 calc PR A 2
C41B C -0.7243(16) -0.3445(18) 0.275(2) 0.029(3) Uani 0.202(3) 1 d PDU A 3
H41E H -0.7479 -0.4116 0.2200 0.034 Uiso 0.202(3) 1 calc PR A 3
H41F H -0.7830 -0.3473 0.3123 0.034 Uiso 0.202(3) 1 calc PR A 3
C42B C -0.5820(12) -0.3267(10) 0.3487(9) 0.036(2) Uani 0.202(3) 1 d PDU A 3
H42B H -0.5547 -0.2518 0.3931 0.044 Uiso 0.202(3) 1 calc PR A 3
C43B C -0.4924(16) -0.3469(10) 0.2918(12) 0.035(2) Uani 0.202(3) 1 d PDU A 3
H43E H -0.4996 -0.2981 0.2490 0.042 Uiso 0.202(3) 1 calc PR A 3
H43F H -0.4026 -0.3290 0.3424 0.042 Uiso 0.202(3) 1 calc PR A 3
C44B C -0.516(2) -0.4588(16) 0.224(2) 0.036(3) Uani 0.202(3) 1 d PDU A 3
H44E H -0.6047 -0.4770 0.1713 0.044 Uiso 0.202(3) 1 calc PR A 3
H44F H -0.5101 -0.5089 0.2659 0.044 Uiso 0.202(3) 1 calc PR A 3
C45B C -0.418(3) -0.469(2) 0.174(3) 0.044(4) Uani 0.202(3) 1 d PDU A 3
H45E H -0.4138 -0.4114 0.1420 0.053 Uiso 0.202(3) 1 calc PR A 3
H45F H -0.3313 -0.4629 0.2260 0.053 Uiso 0.202(3) 1 calc PR A 3
C46B C -0.454(2) -0.5758(16) 0.0921(13) 0.037(5) Uani 0.202(3) 1 d PDU A 3
H46G H -0.3857 -0.5828 0.0648 0.056 Uiso 0.202(3) 1 calc PR A 3
H46H H -0.5355 -0.5796 0.0368 0.056 Uiso 0.202(3) 1 calc PR A 3
H46I H -0.4631 -0.6333 0.1224 0.056 Uiso 0.202(3) 1 calc PR A 3
C47B C -0.5803(8) -0.4001(7) 0.4149(6) 0.0483(18) Uani 0.202(3) 1 d PDU A 3
H47E H -0.6414 -0.3843 0.4490 0.058 Uiso 0.202(3) 1 calc PR A 3
H47F H -0.6112 -0.4741 0.3705 0.058 Uiso 0.202(3) 1 calc PR A 3
C48B C -0.4518(10) -0.3913(11) 0.4934(9) 0.076(3) Uani 0.202(3) 1 d PDU A 3
H48G H -0.4579 -0.4403 0.5334 0.113 Uiso 0.202(3) 1 calc PR A 3
H48H H -0.4210 -0.3187 0.5386 0.113 Uiso 0.202(3) 1 calc PR A 3
H48I H -0.3911 -0.4092 0.4603 0.113 Uiso 0.202(3) 1 calc PR A 3
C17 C -0.73254(11) -0.25888(9) 0.13726(9) 0.0248(2) Uani 1 1 d . A .
C18 C -0.76417(11) -0.15713(8) 0.11225(8) 0.0213(2) Uani 1 1 d . . .
C19 C -0.89454(11) -0.18825(8) 0.01692(8) 0.0213(2) Uani 1 1 d . A .
H19 H -0.8850 -0.2298 -0.0460 0.026 Uiso 1 1 calc R . .
C20 C -0.98852(11) -0.25171(9) 0.04676(9) 0.0231(2) Uani 1 1 d . . .
C21 C -1.04724(12) -0.35776(9) 0.00145(9) 0.0268(2) Uani 1 1 d . A .
H21 H -1.0333 -0.3975 -0.0559 0.032 Uiso 1 1 calc R . .
C22 C -1.12708(13) -0.40539(10) 0.04123(10) 0.0313(3) Uani 1 1 d . . .
H22 H -1.1684 -0.4777 0.0105 0.038 Uiso 1 1 calc R A .
C23 C -1.14593(13) -0.34708(10) 0.12548(11) 0.0327(3) Uani 1 1 d . A .
H23 H -1.2008 -0.3798 0.1518 0.039 Uiso 1 1 calc R . .
C24 C -1.08557(12) -0.24110(10) 0.17224(10) 0.0283(2) Uani 1 1 d . . .
H24 H -1.0976 -0.2020 0.2308 0.034 Uiso 1 1 calc R A .
C25 C -1.00758(11) -0.19342(9) 0.13210(9) 0.0236(2) Uani 1 1 d . A .
C26 C -0.93038(11) -0.08066(8) 0.17545(8) 0.0215(2) Uani 1 1 d . . .
H26 H -0.9483 -0.0396 0.2345 0.026 Uiso 1 1 calc R A .
C27 C -0.96615(10) -0.03236(8) 0.08797(8) 0.0201(2) Uani 1 1 d . . .
C28 C -0.94684(10) -0.09003(8) 0.00302(8) 0.0200(2) Uani 1 1 d . . .
C29 C -0.98067(10) -0.05849(8) -0.08628(8) 0.0198(2) Uani 1 1 d . . .
C30 C -0.96345(10) -0.11936(8) -0.17414(8) 0.0212(2) Uani 1 1 d . . .
C31 C -0.94971(11) -0.17350(9) -0.24731(9) 0.0237(2) Uani 1 1 d D A .
Si1 Si -0.93110(3) -0.26789(2) -0.35336(2) 0.02321(9) Uani 1 1 d DU . .
C32 C -0.9998(3) -0.4024(2) -0.3521(2) 0.0296(6) Uani 0.576(2) 1 d PDU A 1
H32 H -0.9902 -0.4559 -0.4088 0.035 Uiso 0.576(2) 1 calc PR A 1
C33 C -0.9233(4) -0.4249(2) -0.2520(2) 0.0485(8) Uani 0.576(2) 1 d PDU A 1
H33A H -0.8314 -0.4143 -0.2409 0.073 Uiso 0.576(2) 1 calc PR A 1
H33B H -0.9542 -0.4982 -0.2559 0.073 Uiso 0.576(2) 1 calc PR A 1
H33C H -0.9355 -0.3767 -0.1953 0.073 Uiso 0.576(2) 1 calc PR A 1
C34 C -1.1435(3) -0.4179(2) -0.3696(3) 0.0466(7) Uani 0.576(2) 1 d PDU A 1
H34A H -1.1917 -0.4027 -0.4333 0.070 Uiso 0.576(2) 1 calc PR A 1
H34B H -1.1552 -0.3697 -0.3127 0.070 Uiso 0.576(2) 1 calc PR A 1
H34C H -1.1754 -0.4912 -0.3742 0.070 Uiso 0.576(2) 1 calc PR A 1
C35 C -0.7645(2) -0.24797(19) -0.34600(19) 0.0334(5) Uani 0.576(2) 1 d PDU A 1
H35 H -0.7570 -0.1988 -0.3872 0.040 Uiso 0.576(2) 1 calc PR A 1
C36 C -0.6660(9) -0.1957(7) -0.2362(8) 0.048(2) Uani 0.576(2) 1 d PDU A 1
H36A H -0.6894 -0.1300 -0.2069 0.072 Uiso 0.576(2) 1 calc PR A 1
H36B H -0.5796 -0.1797 -0.2373 0.072 Uiso 0.576(2) 1 calc PR A 1
H36C H -0.6665 -0.2442 -0.1948 0.072 Uiso 0.576(2) 1 calc PR A 1
C37 C -0.7303(5) -0.3522(4) -0.3929(4) 0.0591(12) Uani 0.576(2) 1 d PDU A 1
H37A H -0.7993 -0.3892 -0.4590 0.089 Uiso 0.576(2) 1 calc PR A 1
H37B H -0.7207 -0.3971 -0.3472 0.089 Uiso 0.576(2) 1 calc PR A 1
H37C H -0.6490 -0.3366 -0.4024 0.089 Uiso 0.576(2) 1 calc PR A 1
C38 C -1.0458(2) -0.23800(17) -0.47478(15) 0.0276(5) Uani 0.576(2) 1 d PDU A 1
H38 H -1.1345 -0.2471 -0.4737 0.033 Uiso 0.576(2) 1 calc PR A 1
C39 C -1.0054(11) -0.1234(7) -0.4696(9) 0.0432(19) Uani 0.576(2) 1 d PDU A 1
H39A H -1.0006 -0.0771 -0.4047 0.065 Uiso 0.576(2) 1 calc PR A 1
H39B H -1.0689 -0.1061 -0.5262 0.065 Uiso 0.576(2) 1 calc PR A 1
H39C H -0.9206 -0.1129 -0.4745 0.065 Uiso 0.576(2) 1 calc PR A 1
C40 C -1.0526(5) -0.3135(3) -0.5739(2) 0.0523(9) Uani 0.576(2) 1 d PDU A 1
H40A H -1.0654 -0.3865 -0.5703 0.078 Uiso 0.576(2) 1 calc PR A 1
H40B H -0.9719 -0.2967 -0.5838 0.078 Uiso 0.576(2) 1 calc PR A 1
H40C H -1.1249 -0.3059 -0.6311 0.078 Uiso 0.576(2) 1 calc PR A 1
C32A C -1.0473(4) -0.3914(3) -0.3827(3) 0.0283(7) Uani 0.424(2) 1 d PDU A 2
H32A H -1.0346 -0.4461 -0.4369 0.034 Uiso 0.424(2) 1 calc PR A 2
C33A C -1.0285(5) -0.4355(3) -0.2921(3) 0.0458(10) Uani 0.424(2) 1 d PDU A 2
H33D H -0.9399 -0.4469 -0.2652 0.069 Uiso 0.424(2) 1 calc PR A 2
H33E H -1.0893 -0.5029 -0.3140 0.069 Uiso 0.424(2) 1 calc PR A 2
H33F H -1.0442 -0.3850 -0.2387 0.069 Uiso 0.424(2) 1 calc PR A 2
C34A C -1.1857(3) -0.3718(3) -0.4278(3) 0.0460(10) Uani 0.424(2) 1 d PDU A 2
H34D H -1.1951 -0.3451 -0.4866 0.069 Uiso 0.424(2) 1 calc PR A 2
H34E H -1.2018 -0.3196 -0.3758 0.069 Uiso 0.424(2) 1 calc PR A 2
H34F H -1.2479 -0.4383 -0.4494 0.069 Uiso 0.424(2) 1 calc PR A 2
C35A C -0.7554(3) -0.2929(2) -0.2882(2) 0.0266(6) Uani 0.424(2) 1 d PDU A 2
H35A H -0.7552 -0.3207 -0.2300 0.032 Uiso 0.424(2) 1 calc PR A 2
C36A C -0.6565(13) -0.1902(10) -0.2434(12) 0.045(3) Uani 0.424(2) 1 d PDU A 2
H36D H -0.6841 -0.1380 -0.1993 0.068 Uiso 0.424(2) 1 calc PR A 2
H36E H -0.6488 -0.1633 -0.2986 0.068 Uiso 0.424(2) 1 calc PR A 2
H36F H -0.5728 -0.2029 -0.2032 0.068 Uiso 0.424(2) 1 calc PR A 2
C37A C -0.7220(7) -0.3772(5) -0.3606(4) 0.0480(14) Uani 0.424(2) 1 d PDU A 2
H37D H -0.7942 -0.4381 -0.3945 0.072 Uiso 0.424(2) 1 calc PR A 2
H37E H -0.6447 -0.3999 -0.3221 0.072 Uiso 0.424(2) 1 calc PR A 2
H37F H -0.7055 -0.3480 -0.4119 0.072 Uiso 0.424(2) 1 calc PR A 2
C38A C -0.9370(3) -0.2119(2) -0.4580(2) 0.0267(6) Uani 0.424(2) 1 d PDU A 2
H38A H -0.8482 -0.1719 -0.4407 0.032 Uiso 0.424(2) 1 calc PR A 2
C39A C -1.0294(14) -0.1325(9) -0.4718(10) 0.038(2) Uani 0.424(2) 1 d PDU A 2
H39D H -1.0052 -0.0771 -0.4072 0.058 Uiso 0.424(2) 1 calc PR A 2
H39E H -1.1183 -0.1700 -0.4924 0.058 Uiso 0.424(2) 1 calc PR A 2
H39F H -1.0232 -0.1004 -0.5244 0.058 Uiso 0.424(2) 1 calc PR A 2
C40A C -0.9733(4) -0.2984(3) -0.5597(3) 0.0349(8) Uani 0.424(2) 1 d PDU A 2
H40D H -0.9267 -0.3556 -0.5478 0.052 Uiso 0.424(2) 1 calc PR A 2
H40E H -0.9500 -0.2680 -0.6077 0.052 Uiso 0.424(2) 1 calc PR A 2
H40F H -1.0665 -0.3267 -0.5881 0.052 Uiso 0.424(2) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C2 C1 C6 120.36(12) . .
C2 C1 C14 126.16(11) . .
C6 C1 C14 113.43(10) . .
C1 C2 C3 119.21(13) . .
C4 C3 C2 120.34(13) . .
C3 C4 C5 120.88(13) . .
C6 C5 C4 118.89(13) . .
C5 C6 C1 120.32(12) . .
C5 C6 C7 126.14(12) . .
C1 C6 C7 113.49(10) . .
C6 C7 C8 105.28(9) . .
C6 C7 C18 108.92(9) . .
C8 C7 C18 105.74(9) . .
C9 C8 C13 119.96(11) . .
C9 C8 C7 126.47(11) . .
C13 C8 C7 113.57(10) . .
C8 C9 C10 119.40(12) . .
C11 C10 C9 120.57(12) . .
C10 C11 C12 119.76(12) . .
C13 C12 C11 119.66(12) . .
C12 C13 C8 120.63(11) . .
C12 C13 C14 126.44(11) . .
C8 C13 C14 112.94(10) . .
C1 C14 C13 105.42(9) . .
C1 C14 C15 109.06(9) . .
C13 C14 C15 105.66(9) . .
C16 C15 C18 104.50(9) . .
C16 C15 C14 109.43(9) . .
C18 C15 C14 109.59(9) . .
C16 C15 C26 107.02(9) . .
C18 C15 C26 109.61(9) . .
C14 C15 C26 116.05(9) . .
O2 C16 N1 124.91(11) . .
O2 C16 C15 126.21(11) . .
N1 C16 C15 108.86(10) . .
C17 N1 C16 113.01(10) . .
C17 N1 C41B 123.5(13) . .
C16 N1 C41B 122.8(13) . .
C17 N1 C41A 121.5(5) . .
C16 N1 C41A 125.2(5) . .
C41B N1 C41A 13.4(8) . .
C17 N1 C41 122.5(5) . .
C16 N1 C41 122.1(6) . .
C41B N1 C41 6.5(8) . .
C41A N1 C41 19.8(3) . .
N1 C41 C42 113.4(5) . .
C43 C42 C41 112.8(5) . .
C43 C42 C47 112.2(3) . .
C41 C42 C47 110.2(6) . .
C42 C43 C44 115.0(4) . .
C45 C44 C43 112.1(6) . .
C44 C45 C46 113.3(8) . .
C48 C47 C42 113.1(3) . .
N1 C41A C42A 118.5(5) . .
C43A C42A C41A 111.7(5) . .
C43A C42A C47A 112.4(4) . .
C41A C42A C47A 110.8(6) . .
C44A C43A C42A 115.4(4) . .
C43A C44A C45A 114.9(6) . .
C44A C45A C46A 112.7(10) . .
C48A C47A C42A 114.7(4) . .
N1 C41B C42B 105.8(11) . .
C43B C42B C47B 112.3(9) . .
C43B C42B C41B 112.0(14) . .
C47B C42B C41B 106.0(10) . .
C44B C43B C42B 115.8(11) . .
C43B C44B C45B 110.6(14) . .
C46B C45B C44B 111.3(15) . .
C48B C47B C42B 113.9(9) . .
O3 C17 N1 124.62(11) . .
O3 C17 C18 126.27(11) . .
N1 C17 C18 109.10(9) . .
C17 C18 C15 104.52(9) . .
C17 C18 C7 108.91(9) . .
C15 C18 C7 109.78(9) . .
C17 C18 C19 107.25(9) . .
C15 C18 C19 109.33(9) . .
C7 C18 C19 116.37(9) . .
C28 C19 C20 105.87(9) . .
C28 C19 C18 109.68(9) . .
C20 C19 C18 104.73(9) . .
C21 C20 C25 120.40(11) . .
C21 C20 C19 126.53(10) . .
C25 C20 C19 112.98(9) . .
C20 C21 C22 119.26(11) . .
C23 C22 C21 120.02(11) . .
C22 C23 C24 120.95(12) . .
C25 C24 C23 119.07(12) . .
C24 C25 C20 120.28(11) . .
C24 C25 C26 126.18(10) . .
C20 C25 C26 113.45(10) . .
C27 C26 C25 105.81(9) . .
C27 C26 C15 109.20(9) . .
C25 C26 C15 105.13(9) . .
C28 C27 C29 120.90(10) . 2_355
C28 C27 C26 113.48(9) . .
C29 C27 C26 125.56(9) 2_355 .
C27 C28 C29 120.64(10) . .
C27 C28 C19 113.57(9) . .
C29 C28 C19 125.72(9) . .
C27 C29 C28 118.46(9) 2_355 .
C27 C29 C30 121.09(10) 2_355 .
C28 C29 C30 120.44(10) . .
C31 C30 C29 177.94(12) . .
C30 C31 Si1 173.90(10) . .
C35 Si1 C38A 75.68(12) . .
C35 Si1 C31 111.73(9) . .
C38A Si1 C31 112.53(9) . .
C35 Si1 C32A 130.36(14) . .
C38A Si1 C32A 118.03(16) . .
C31 Si1 C32A 105.78(12) . .
C35 Si1 C32 115.86(12) . .
C38A Si1 C32 131.96(13) . .
C31 Si1 C32 105.66(9) . .
C32A Si1 C32 19.25(11) . .
C35 Si1 C38 110.64(10) . .
C38A Si1 C38 35.52(11) . .
C31 Si1 C38 103.96(7) . .
C32A Si1 C38 89.81(15) . .
C32 Si1 C38 108.21(12) . .
C35 Si1 C35A 34.07(12) . .
C38A Si1 C35A 109.43(13) . .
C31 Si1 C35A 102.02(9) . .
C32A Si1 C35A 107.76(16) . .
C32 Si1 C35A 89.22(13) . .
C38 Si1 C35A 143.10(11) . .
C34 C32 C33 109.8(3) . .
C34 C32 Si1 113.3(2) . .
C33 C32 Si1 110.7(2) . .
C37 C35 C36 110.2(5) . .
C37 C35 Si1 111.7(2) . .
C36 C35 Si1 112.6(5) . .
C39 C38 C40 111.5(5) . .
C39 C38 Si1 109.6(5) . .
C40 C38 Si1 112.99(18) . .
C33A C32A C34A 111.5(3) . .
C33A C32A Si1 113.9(3) . .
C34A C32A Si1 108.7(3) . .
C36A C35A C37A 112.8(7) . .
C36A C35A Si1 111.0(6) . .
C37A C35A Si1 111.6(3) . .
C40A C38A C39A 109.7(5) . .
C40A C38A Si1 112.1(2) . .
C39A C38A Si1 112.8(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O2 C16 1.2083(15) .
O3 C17 1.2074(14) .
C1 C2 1.3843(17) .
C1 C6 1.3981(17) .
C1 C14 1.5166(16) .
C2 C3 1.394(2) .
C3 C4 1.379(2) .
C4 C5 1.393(2) .
C5 C6 1.3875(17) .
C6 C7 1.5137(17) .
C7 C8 1.5213(17) .
C7 C18 1.5621(16) .
C8 C9 1.3848(17) .
C8 C13 1.4016(16) .
C9 C10 1.3919(19) .
C10 C11 1.390(2) .
C11 C12 1.3994(18) .
C12 C13 1.3722(17) .
C13 C14 1.5256(16) .
C14 C15 1.5621(15) .
C15 C16 1.5275(16) .
C15 C18 1.5521(15) .
C15 C26 1.5696(16) .
C16 N1 1.3892(15) .
N1 C17 1.3886(15) .
N1 C41B 1.460(14) .
N1 C41A 1.461(8) .
N1 C41 1.499(7) .
C41 C42 1.535(6) .
C42 C43 1.524(6) .
C42 C47 1.536(4) .
C43 C44 1.533(6) .
C44 C45 1.518(8) .
C45 C46 1.533(9) .
C47 C48 1.526(5) .
C41A C42A 1.532(7) .
C42A C43A 1.527(6) .
C42A C47A 1.538(6) .
C43A C44A 1.512(6) .
C44A C45A 1.513(9) .
C45A C46A 1.528(11) .
C47A C48A 1.499(7) .
C41B C42B 1.548(13) .
C42B C43B 1.517(12) .
C42B C47B 1.520(11) .
C43B C44B 1.514(13) .
C44B C45B 1.532(14) .
C45B C46B 1.528(14) .
C47B C48B 1.478(11) .
C17 C18 1.5226(16) .
C18 C19 1.5699(15) .
C19 C28 1.5102(15) .
C19 C20 1.5238(15) .
C20 C21 1.3883(16) .
C20 C25 1.3994(16) .
C21 C22 1.3987(18) .
C22 C23 1.3854(19) .
C23 C24 1.3931(18) .
C24 C25 1.3876(16) .
C25 C26 1.5188(15) .
C26 C27 1.5101(15) .
C27 C28 1.3932(14) .
C27 C29 1.4000(15) 2_355
C28 C29 1.4006(15) .
C29 C27 1.4000(15) 2_355
C29 C30 1.4312(14) .
C30 C31 1.2061(16) .
C31 Si1 1.8360(12) .
Si1 C35 1.829(2) .
Si1 C38A 1.831(3) .
Si1 C32A 1.852(4) .
Si1 C32 1.877(3) .
Si1 C38 1.955(2) .
Si1 C35A 1.978(3) .
C32 C34 1.532(4) .
C32 C33 1.534(4) .
C35 C37 1.541(5) .
C35 C36 1.542(8) .
C38 C39 1.518(9) .
C38 C40 1.525(3) .
C32A C33A 1.525(5) .
C32A C34A 1.544(5) .
C35A C36A 1.516(10) .
C35A C37A 1.521(6) .
C38A C40A 1.540(4) .
C38A C39A 1.552(10) .
