#------------------------------------------------------------------------------
#$Date: 2015-09-25 16:14:04 +0300 (Fri, 25 Sep 2015) $
#$Revision: 158308 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/78/7117853.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_7117853
loop_
_publ_author_name
'Philipp Biegger'
'Manuel Schaffroth'
'Kerstin Brodner'
'Olena Tverskoy'
'Frank Rominger'
'Uwe H. F. Bunz'
_publ_section_title
;
 Bisalkynylated 3,6-diiminocyclohexa-1,4-diene-1,4-diamine
;
_journal_name_full               Chem.Commun.
_journal_page_first              14844
_journal_paper_doi               10.1039/C5cc05427C
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C56 H58 N4 O Si2'
_chemical_formula_weight         859.24
_chemical_name_common            '15 in manuscript'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-06-23 deposited with the CCDC.
2015-07-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.358(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   37.073(4)
_cell_length_b                   11.0554(13)
_cell_length_c                   26.576(3)
_cell_measurement_reflns_used    1472
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      20.06
_cell_measurement_theta_min      2.41
_cell_volume                     9585.2(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II Quazar area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1494
_diffrn_reflns_av_unetI/netI     0.1124
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26024
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        19.588
_diffrn_reflns_theta_max         19.588
_diffrn_reflns_theta_min         1.248
_diffrn_source                   'ImuS microsource'
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  0.9579
_exptl_absorpt_correction_T_min  0.8227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_description       needle
_exptl_crystal_F_000             3664
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         4224
_refine_ls_number_restraints     1638
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.1588
_refine_ls_R_factor_gt           0.0746
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0533P)²+60.6707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1518
_refine_ls_wR_factor_ref         0.1934
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                2239
_reflns_number_total             4224
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc05427c2.cif
_cod_data_source_block           pb15
_cod_database_code               7117853
_shelx_shelxl_version_number     2014/7
_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. 
;
_shelx_estimated_absorpt_t_min   0.980
_shelx_estimated_absorpt_t_max   0.996
loop_
_space_group_symop_operation_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'
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
C11 C 0.2815(2) 0.4756(7) 0.6433(3) 0.034(2) Uani 1 1 d . U . . .
C12 C 0.2559(2) 0.5649(7) 0.6021(3) 0.036(2) Uani 1 1 d . U . . .
N13 N 0.27191(19) 0.6739(6) 0.6033(3) 0.0392(17) Uani 1 1 d . U . . .
C14 C 0.2477(2) 0.7571(7) 0.5660(3) 0.036(2) Uani 1 1 d . U . . .
C15 C 0.2658(3) 0.8762(7) 0.5685(3) 0.041(2) Uani 1 1 d . U . . .
C16 C 0.3062(3) 0.9001(7) 0.6073(4) 0.049(2) Uani 1 1 d . U . . .
H16 H 0.3229 0.8380 0.6322 0.059 Uiso 1 1 calc R U . . .
C17 C 0.3225(3) 1.0125(8) 0.6101(4) 0.061(3) Uani 1 1 d . U . . .
H17 H 0.3501 1.0287 0.6377 0.073 Uiso 1 1 calc R U . . .
C18 C 0.2989(3) 1.1026(8) 0.5726(4) 0.063(3) Uani 1 1 d . U . . .
H18 H 0.3105 1.1797 0.5733 0.075 Uiso 1 1 calc R U . . .
C19 C 0.2589(3) 1.0795(8) 0.5347(4) 0.057(3) Uani 1 1 d . U . . .
H19 H 0.2429 1.1427 0.5100 0.068 Uiso 1 1 calc R U . . .
C20 C 0.2402(3) 0.9666(8) 0.5305(4) 0.049(2) Uani 1 1 d . U . . .
C21 C 0.1980(3) 0.9409(8) 0.4916(4) 0.056(2) Uani 1 1 d . U . . .
C22 C 0.1717(3) 1.0332(9) 0.4534(4) 0.087(3) Uani 1 1 d . U . . .
H22 H 0.1824 1.1111 0.4528 0.104 Uiso 1 1 calc R U . . .
C23 C 0.1311(4) 1.0075(11) 0.4177(5) 0.102(4) Uani 1 1 d . U . . .
H23 H 0.1139 1.0692 0.3932 0.122 Uiso 1 1 calc R U . . .
C24 C 0.1145(3) 0.8959(10) 0.4164(4) 0.095(4) Uani 1 1 d . U . . .
H24 H 0.0863 0.8808 0.3913 0.115 Uiso 1 1 calc R U . . .
C25 C 0.1397(3) 0.8046(9) 0.4525(4) 0.073(3) Uani 1 1 d . U . . .
H25 H 0.1288 0.7266 0.4519 0.087 Uiso 1 1 calc R U . . .
C26 C 0.1807(3) 0.8284(8) 0.4892(4) 0.051(2) Uani 1 1 d . U . . .
C27 C 0.2065(3) 0.7315(8) 0.5271(3) 0.043(2) Uani 1 1 d . U . . .
N28 N 0.18995(19) 0.6246(6) 0.5252(3) 0.0423(18) Uani 1 1 d . U . . .
C29 C 0.2141(2) 0.5388(7) 0.5617(3) 0.036(2) Uani 1 1 d . U . . .
C30 C 0.1966(2) 0.4229(7) 0.5601(3) 0.037(2) Uani 1 1 d . U . . .
C31 C 0.2216(2) 0.3389(7) 0.5981(3) 0.036(2) Uani 1 1 d . U . . .
N32 N 0.2111(2) 0.2225(6) 0.6067(3) 0.0417(18) Uani 1 1 d . U . . .
C33 C 0.2437(3) 0.1774(7) 0.6496(4) 0.039(2) Uani 1 1 d . U . . .
C34 C 0.2442(3) 0.0520(7) 0.6683(4) 0.043(2) Uani 1 1 d . U . . .
C35 C 0.2108(3) -0.0178(7) 0.6309(4) 0.049(2) Uani 1 1 d . U . . .
H35 H 0.1904 0.0173 0.5964 0.059 Uiso 1 1 calc R U . . .
C36 C 0.2069(3) -0.1374(8) 0.6430(4) 0.055(2) Uani 1 1 d . U . . .
H36 H 0.1836 -0.1835 0.6179 0.066 Uiso 1 1 calc R U . . .
C37 C 0.2374(3) -0.1887(8) 0.6926(4) 0.064(3) Uani 1 1 d . U . . .
H37 H 0.2358 -0.2716 0.7007 0.076 Uiso 1 1 calc R U . . .
C38 C 0.2700(3) -0.1200(8) 0.7301(4) 0.063(3) Uani 1 1 d . U . . .
H38 H 0.2906 -0.1567 0.7640 0.076 Uiso 1 1 calc R U . . .
C39 C 0.2739(3) 0.0030(8) 0.7200(4) 0.047(2) Uani 1 1 d . U . . .
C40 C 0.3095(3) 0.0688(7) 0.7667(4) 0.049(2) Uani 1 1 d . U . . .
C41 C 0.3221(3) 0.0316(8) 0.8223(4) 0.058(3) Uani 1 1 d . U . . .
H41 H 0.3066 -0.0280 0.8293 0.070 Uiso 1 1 calc R U . . .
C42 C 0.3563(3) 0.0783(8) 0.8674(4) 0.071(3) Uani 1 1 d . U . . .
H42 H 0.3636 0.0533 0.9052 0.085 Uiso 1 1 calc R U . . .
C43 C 0.3803(3) 0.1616(8) 0.8582(4) 0.068(3) Uani 1 1 d . U . . .
H43 H 0.4050 0.1905 0.8892 0.081 Uiso 1 1 calc R U . . .
C44 C 0.3679(3) 0.2030(8) 0.8025(4) 0.057(3) Uani 1 1 d . U . . .
H44 H 0.3841 0.2603 0.7955 0.068 Uiso 1 1 calc R U . . .
C45 C 0.3314(2) 0.1596(7) 0.7571(4) 0.042(2) Uani 1 1 d . U . . .
O46 O 0.34418(16) 0.2663(5) 0.6890(2) 0.0468(16) Uani 1 1 d . U . . .
C46 C 0.3203(3) 0.2256(7) 0.7032(4) 0.043(2) Uani 1 1 d . U . . .
N47 N 0.27750(18) 0.2569(5) 0.6704(3) 0.0358(17) Uani 1 1 d . U . . .
C48 C 0.2633(2) 0.3633(7) 0.6374(3) 0.0314(19) Uani 1 1 d . U . . .
C1 C 0.3209(2) 0.5119(7) 0.6887(3) 0.036(2) Uani 1 1 d D U . . .
C2 C 0.3523(2) 0.5513(7) 0.7266(3) 0.047(2) Uani 1 1 d D U . . .
Si1 Si 0.39859(7) 0.6206(2) 0.78282(11) 0.0507(8) Uani 1 1 d D U . . .
C51 C 0.3951(2) 0.6190(7) 0.8506(3) 0.059(2) Uani 1 1 d D U . . .
H51 H 0.4208 0.6567 0.8809 0.070 Uiso 1 1 calc R U . . .
C52 C 0.3923(3) 0.4914(7) 0.8713(4) 0.076(3) Uani 1 1 d D U . . .
H52A H 0.4152 0.4423 0.8741 0.114 Uiso 1 1 calc R U . . .
H52B H 0.3937 0.4965 0.9090 0.114 Uiso 1 1 calc R U . . .
H52C H 0.3664 0.4539 0.8441 0.114 Uiso 1 1 calc R U . . .
C53 C 0.3589(3) 0.6945(8) 0.8466(4) 0.072(3) Uani 1 1 d D U . . .
H53A H 0.3603 0.7763 0.8335 0.108 Uiso 1 1 calc R U . . .
H53B H 0.3330 0.6564 0.8195 0.108 Uiso 1 1 calc R U . . .
H53C H 0.3604 0.6989 0.8844 0.108 Uiso 1 1 calc R U . . .
C54 C 0.4431(2) 0.5262(8) 0.7920(4) 0.073(3) Uani 1 1 d D U . . .
H54 H 0.4414 0.4546 0.8138 0.087 Uiso 1 1 calc R U . . .
C55 C 0.4420(3) 0.4709(11) 0.7407(4) 0.125(5) Uani 1 1 d D U . . .
H55A H 0.4147 0.4376 0.7162 0.188 Uiso 1 1 calc R U . . .
H55B H 0.4483 0.5325 0.7195 0.188 Uiso 1 1 calc R U . . .
H55C H 0.4624 0.4059 0.7523 0.188 Uiso 1 1 calc R U . . .
C56 C 0.4851(2) 0.5806(9) 0.8327(4) 0.092(4) Uani 1 1 d D U . . .
H56A H 0.4841 0.6160 0.8659 0.139 Uiso 1 1 calc R U . . .
H56B H 0.5060 0.5170 0.8456 0.139 Uiso 1 1 calc R U . . .
H56C H 0.4919 0.6437 0.8127 0.139 Uiso 1 1 calc R U . . .
C57 C 0.3992(3) 0.7811(7) 0.7601(4) 0.067(3) Uani 1 1 d D U . . .
H57 H 0.3705 0.8114 0.7450 0.080 Uiso 1 1 calc R U . . .
C58 C 0.4092(3) 0.7922(9) 0.7109(4) 0.098(4) Uani 1 1 d D U . . .
H58A H 0.3918 0.7367 0.6801 0.147 Uiso 1 1 calc R U . . .
H58B H 0.4041 0.8754 0.6964 0.147 Uiso 1 1 calc R U . . .
H58C H 0.4381 0.7718 0.7245 0.147 Uiso 1 1 calc R U . . .
C59 C 0.4260(3) 0.8671(8) 0.8083(4) 0.106(4) Uani 1 1 d D U . . .
H59A H 0.4194 0.8594 0.8397 0.160 Uiso 1 1 calc R U . . .
H59B H 0.4549 0.8468 0.8221 0.160 Uiso 1 1 calc R U . . .
H59C H 0.4210 0.9505 0.7941 0.160 Uiso 1 1 calc R U . . .
C3 C 0.1543(3) 0.3979(7) 0.5202(3) 0.045(2) Uani 1 1 d D U . . .
C4 C 0.1189(2) 0.3787(8) 0.4870(3) 0.055(3) Uani 1 1 d D U . . .
Si2 Si 0.06393(8) 0.3697(3) 0.43908(12) 0.0856(11) Uani 1 1 d D U . . .
C61 C 0.0450(4) 0.2148(12) 0.4370(8) 0.121(6) Uani 0.587(7) 1 d D U P A 1
H61 H 0.0435 0.1787 0.4015 0.145 Uiso 0.587(7) 1 calc R U P A 1
C62 C 0.0004(4) 0.2088(19) 0.4274(10) 0.162(9) Uani 0.587(7) 1 d D U P A 1
H62A H -0.0168 0.2649 0.3967 0.242 Uiso 0.587(7) 1 calc R U P A 1
H62B H -0.0101 0.1263 0.4165 0.242 Uiso 0.587(7) 1 calc R U P A 1
H62C H 0.0000 0.2315 0.4627 0.242 Uiso 0.587(7) 1 calc R U P A 1
C63 C 0.0721(5) 0.1284(18) 0.4843(10) 0.113(8) Uani 0.587(7) 1 d D U P A 1
H63A H 0.1002 0.1329 0.4900 0.169 Uiso 0.587(7) 1 calc R U P A 1
H63B H 0.0718 0.1509 0.5198 0.169 Uiso 0.587(7) 1 calc R U P A 1
H63C H 0.0617 0.0457 0.4736 0.169 Uiso 0.587(7) 1 calc R U P A 1
C64 C 0.0408(5) 0.4830(14) 0.4668(7) 0.100(5) Uani 0.587(7) 1 d D U P A 1
H64 H 0.0104 0.4804 0.4418 0.119 Uiso 0.587(7) 1 calc R U P A 1
C65 C 0.0552(11) 0.6125(16) 0.4645(11) 0.123(8) Uani 0.587(7) 1 d D U P A 1
H65A H 0.0498 0.6308 0.4255 0.184 Uiso 0.587(7) 1 calc R U P A 1
H65B H 0.0404 0.6700 0.4761 0.184 Uiso 0.587(7) 1 calc R U P A 1
H65C H 0.0847 0.6191 0.4906 0.184 Uiso 0.587(7) 1 calc R U P A 1
C66 C 0.0494(6) 0.4552(18) 0.5280(7) 0.108(7) Uani 0.587(7) 1 d D U P A 1
H66A H 0.0403 0.3728 0.5298 0.163 Uiso 0.587(7) 1 calc R U P A 1
H66B H 0.0789 0.4621 0.5540 0.163 Uiso 0.587(7) 1 calc R U P A 1
H66C H 0.0346 0.5129 0.5395 0.163 Uiso 0.587(7) 1 calc R U P A 1
C67 C 0.0588(5) 0.4174(16) 0.3671(5) 0.097(5) Uani 0.587(7) 1 d D U P A 1
H67 H 0.0752 0.4933 0.3744 0.116 Uiso 0.587(7) 1 calc R U P A 1
C68 C 0.0148(6) 0.451(3) 0.3232(7) 0.184(12) Uani 0.587(7) 1 d D U P A 1
H68A H 0.0039 0.5095 0.3400 0.276 Uiso 0.587(7) 1 calc R U P A 1
H68B H 0.0148 0.4863 0.2894 0.276 Uiso 0.587(7) 1 calc R U P A 1
H68C H -0.0023 0.3779 0.3121 0.276 Uiso 0.587(7) 1 calc R U P A 1
C69 C 0.0779(9) 0.326(3) 0.3438(11) 0.112(10) Uani 0.587(7) 1 d D U P A 1
H69A H 0.1059 0.3077 0.3733 0.168 Uiso 0.587(7) 1 calc R U P A 1
H69B H 0.0616 0.2518 0.3329 0.168 Uiso 0.587(7) 1 calc R U P A 1
H69C H 0.0786 0.3602 0.3102 0.168 Uiso 0.587(7) 1 calc R U P A 1
C61B C 0.0415(6) 0.2880(18) 0.4799(8) 0.109(6) Uani 0.413(7) 1 d D U P A 2
H61B H 0.0111 0.2901 0.4548 0.130 Uiso 0.413(7) 1 calc R U P A 2
C62B C 0.0492(12) 0.351(3) 0.5355(11) 0.170(12) Uani 0.413(7) 1 d D U P A 2
H62D H 0.0409 0.4363 0.5275 0.255 Uiso 0.413(7) 1 calc R U P A 2
H62E H 0.0332 0.3113 0.5513 0.255 Uiso 0.413(7) 1 calc R U P A 2
H62F H 0.0784 0.3468 0.5631 0.255 Uiso 0.413(7) 1 calc R U P A 2
C63B C 0.0530(8) 0.1569(19) 0.4866(10) 0.083(8) Uani 0.413(7) 1 d D U P A 2
H63D H 0.0471 0.1234 0.4493 0.124 Uiso 0.413(7) 1 calc R U P A 2
H63E H 0.0823 0.1485 0.5132 0.124 Uiso 0.413(7) 1 calc R U P A 2
H63F H 0.0371 0.1131 0.5015 0.124 Uiso 0.413(7) 1 calc R U P A 2
C64B C 0.0424(6) 0.5297(13) 0.4265(9) 0.095(6) Uani 0.413(7) 1 d D U P A 2
H64B H 0.0121 0.5221 0.4111 0.115 Uiso 0.413(7) 1 calc R U P A 2
C65B C 0.0491(7) 0.597(2) 0.3813(9) 0.113(9) Uani 0.413(7) 1 d D U P A 2
H65D H 0.0389 0.5483 0.3465 0.170 Uiso 0.413(7) 1 calc R U P A 2
H65E H 0.0343 0.6745 0.3723 0.170 Uiso 0.413(7) 1 calc R U P A 2
H65F H 0.0784 0.6129 0.3961 0.170 Uiso 0.413(7) 1 calc R U P A 2
C66B C 0.0584(18) 0.607(2) 0.4805(12) 0.122(12) Uani 0.413(7) 1 d D U P A 2
H66D H 0.0542 0.5643 0.5096 0.183 Uiso 0.413(7) 1 calc R U P A 2
H66E H 0.0877 0.6226 0.4951 0.183 Uiso 0.413(7) 1 calc R U P A 2
H66F H 0.0436 0.6842 0.4714 0.183 Uiso 0.413(7) 1 calc R U P A 2
C67B C 0.0492(4) 0.2918(16) 0.3705(5) 0.051(5) Uani 0.413(7) 1 d D U P A 2
H67B H 0.0551 0.2037 0.3789 0.062 Uiso 0.413(7) 1 calc R U P A 2
C68B C 0.0033(5) 0.3048(19) 0.3293(8) 0.067(7) Uani 0.413(7) 1 d D U P A 2
H68D H -0.0124 0.2759 0.3479 0.100 Uiso 0.413(7) 1 calc R U P A 2
H68E H -0.0032 0.3901 0.3188 0.100 Uiso 0.413(7) 1 calc R U P A 2
H68F H -0.0039 0.2568 0.2948 0.100 Uiso 0.413(7) 1 calc R U P A 2
C69B C 0.0744(9) 0.337(3) 0.3419(13) 0.071(9) Uani 0.413(7) 1 d D U P A 2
H69D H 0.1037 0.3282 0.3686 0.107 Uiso 0.413(7) 1 calc R U P A 2
H69E H 0.0674 0.2890 0.3074 0.107 Uiso 0.413(7) 1 calc R U P A 2
H69F H 0.0681 0.4223 0.3314 0.107 Uiso 0.413(7) 1 calc R U P 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'
Si Si 0.0817 0.0704 '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'
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
C48 C11 C1 126.2(7) . .
C48 C11 C12 114.6(7) . .
C1 C11 C12 118.9(7) . .
N13 C12 C29 120.6(7) . .
N13 C12 C11 118.2(7) . .
C29 C12 C11 121.2(7) . .
C12 N13 C14 117.9(7) . .
N13 C14 C27 121.2(7) . .
N13 C14 C15 117.0(7) . .
C27 C14 C15 121.8(7) . .
C16 C15 C20 121.1(8) . .
C16 C15 C14 121.1(8) . .
C20 C15 C14 117.8(8) . .
C17 C16 C15 120.6(8) . .
C17 C16 H16 119.7 . .
C15 C16 H16 119.7 . .
C16 C17 C18 120.1(9) . .
C16 C17 H17 119.9 . .
C18 C17 H17 119.9 . .
C19 C18 C17 119.3(9) . .
C19 C18 H18 120.4 . .
C17 C18 H18 120.4 . .
C18 C19 C20 123.2(9) . .
C18 C19 H19 118.4 . .
C20 C19 H19 118.4 . .
C19 C20 C15 115.6(9) . .
C19 C20 C21 124.1(8) . .
C15 C20 C21 120.3(8) . .
C26 C21 C20 122.1(8) . .
C26 C21 C22 117.4(9) . .
C20 C21 C22 120.4(9) . .
C23 C22 C21 119.3(10) . .
C23 C22 H22 120.3 . .
C21 C22 H22 120.3 . .
C24 C23 C22 122.4(11) . .
C24 C23 H23 118.8 . .
C22 C23 H23 118.8 . .
C23 C24 C25 118.9(10) . .
C23 C24 H24 120.5 . .
C25 C24 H24 120.5 . .
C26 C25 C24 119.9(10) . .
C26 C25 H25 120.1 . .
C24 C25 H25 120.1 . .
C25 C26 C21 122.0(8) . .
C25 C26 C27 118.9(8) . .
C21 C26 C27 119.1(9) . .
N28 C27 C14 122.0(7) . .
N28 C27 C26 119.1(8) . .
C14 C27 C26 118.9(8) . .
C27 N28 C29 117.6(7) . .
N28 C29 C30 118.1(7) . .
N28 C29 C12 120.7(7) . .
C30 C29 C12 121.2(7) . .
C31 C30 C29 116.7(7) . .
C31 C30 C3 122.3(8) . .
C29 C30 C3 121.0(7) . .
C30 C31 N32 127.3(7) . .
C30 C31 C48 122.4(8) . .
N32 C31 C48 110.3(7) . .
C33 N32 C31 106.2(7) . .
N32 C33 N47 112.8(7) . .
N32 C33 C34 120.8(8) . .
N47 C33 C34 126.1(8) . .
C35 C34 C39 120.3(8) . .
C35 C34 C33 114.6(8) . .
C39 C34 C33 125.0(8) . .
C36 C35 C34 121.2(9) . .
C36 C35 H35 119.4 . .
C34 C35 H35 119.4 . .
C35 C36 C37 118.8(9) . .
C35 C36 H36 120.6 . .
C37 C36 H36 120.6 . .
C38 C37 C36 120.3(9) . .
C38 C37 H37 119.9 . .
C36 C37 H37 119.9 . .
C37 C38 C39 122.0(9) . .
C37 C38 H38 119.0 . .
C39 C38 H38 119.0 . .
C34 C39 C38 117.2(9) . .
C34 C39 C40 126.7(8) . .
C38 C39 C40 116.1(8) . .
C41 C40 C45 118.6(9) . .
C41 C40 C39 117.3(8) . .
C45 C40 C39 124.0(8) . .
C42 C41 C40 121.9(10) . .
C42 C41 H41 119.1 . .
C40 C41 H41 119.1 . .
C41 C42 C43 120.3(10) . .
C41 C42 H42 119.9 . .
C43 C42 H42 119.9 . .
C42 C43 C44 119.2(9) . .
C42 C43 H43 120.4 . .
C44 C43 H43 120.4 . .
C43 C44 C45 119.8(9) . .
C43 C44 H44 120.1 . .
C45 C44 H44 120.1 . .
C40 C45 C44 119.9(8) . .
C40 C45 C46 128.0(8) . .
C44 C45 C46 112.1(8) . .
O46 C46 N47 118.8(8) . .
O46 C46 C45 125.4(8) . .
N47 C46 C45 115.1(8) . .
C33 N47 C48 106.0(6) . .
C33 N47 C46 127.2(7) . .
C48 N47 C46 123.6(6) . .
C11 C48 N47 131.2(7) . .
C11 C48 C31 123.7(7) . .
N47 C48 C31 104.6(7) . .
C2 C1 C11 174.6(8) . .
C1 C2 Si1 176.4(8) . .
C2 Si1 C54 107.6(4) . .
C2 Si1 C51 108.4(4) . .
C54 Si1 C51 109.3(4) . .
C2 Si1 C57 106.5(4) . .
C54 Si1 C57 115.2(4) . .
C51 Si1 C57 109.6(4) . .
C52 C51 C53 108.6(7) . .
C52 C51 Si1 113.6(6) . .
C53 C51 Si1 112.7(6) . .
C52 C51 H51 107.2 . .
C53 C51 H51 107.2 . .
Si1 C51 H51 107.2 . .
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 112.7(8) . .
C55 C54 Si1 118.4(6) . .
C56 C54 Si1 114.2(6) . .
C55 C54 H54 103.0 . .
C56 C54 H54 103.0 . .
Si1 C54 H54 103.0 . .
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 110.0(8) . .
C59 C57 Si1 115.0(6) . .
C58 C57 Si1 113.3(6) . .
C59 C57 H57 105.9 . .
C58 C57 H57 105.9 . .
Si1 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 . .
C4 C3 C30 179.1(10) . .
C3 C4 Si2 172.3(8) . .
C4 Si2 C61 110.8(6) . .
C4 Si2 C67B 115.0(5) . .
C4 Si2 C64 105.1(6) . .
C61 Si2 C64 113.5(7) . .
C4 Si2 C61B 106.1(7) . .
C67B Si2 C61B 109.9(8) . .
C4 Si2 C64B 108.0(7) . .
C67B Si2 C64B 110.9(8) . .
C61B Si2 C64B 106.5(9) . .
C4 Si2 C67 103.4(5) . .
C61 Si2 C67 111.8(8) . .
C64 Si2 C67 111.6(7) . .
C63 C61 C62 110.1(13) . .
C63 C61 Si2 117.9(12) . .
C62 C61 Si2 113.9(11) . .
C63 C61 H61 104.5 . .
C62 C61 H61 104.5 . .
Si2 C61 H61 104.5 . .
C61 C62 H62A 109.5 . .
C61 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C61 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C61 C63 H63A 109.5 . .
C61 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C61 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C66 C64 C65 109.1(14) . .
C66 C64 Si2 112.5(11) . .
C65 C64 Si2 112.1(12) . .
C66 C64 H64 107.6 . .
C65 C64 H64 107.6 . .
Si2 C64 H64 107.6 . .
C64 C65 H65A 109.5 . .
C64 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C64 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C64 C66 H66A 109.5 . .
C64 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C64 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C69 C67 C68 112.5(15) . .
C69 C67 Si2 112.4(13) . .
C68 C67 Si2 113.2(11) . .
C69 C67 H67 106.0 . .
C68 C67 H67 106.0 . .
Si2 C67 H67 106.0 . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C67 C69 H69A 109.5 . .
C67 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C67 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C63B C61B C62B 114.6(17) . .
C63B C61B Si2 110.6(13) . .
C62B C61B Si2 113.9(15) . .
C63B C61B H61B 105.6 . .
C62B C61B H61B 105.6 . .
Si2 C61B H61B 105.6 . .
C61B C62B H62D 109.5 . .
C61B C62B H62E 109.5 . .
H62D C62B H62E 109.5 . .
C61B C62B H62F 109.5 . .
H62D C62B H62F 109.5 . .
H62E C62B H62F 109.5 . .
C61B C63B H63D 109.5 . .
C61B C63B H63E 109.5 . .
H63D C63B H63E 109.5 . .
C61B C63B H63F 109.5 . .
H63D C63B H63F 109.5 . .
H63E C63B H63F 109.5 . .
C66B C64B C65B 109.1(17) . .
C66B C64B Si2 114.3(16) . .
C65B C64B Si2 112.4(13) . .
C66B C64B H64B 106.9 . .
C65B C64B H64B 106.9 . .
Si2 C64B H64B 106.9 . .
C64B C65B H65D 109.5 . .
C64B C65B H65E 109.5 . .
H65D C65B H65E 109.5 . .
C64B C65B H65F 109.5 . .
H65D C65B H65F 109.5 . .
H65E C65B H65F 109.5 . .
C64B C66B H66D 109.5 . .
C64B C66B H66E 109.5 . .
H66D C66B H66E 109.5 . .
C64B C66B H66F 109.5 . .
H66D C66B H66F 109.5 . .
H66E C66B H66F 109.5 . .
C68B C67B C69B 110.2(15) . .
C68B C67B Si2 111.7(11) . .
C69B C67B Si2 111.8(14) . .
C68B C67B H67B 107.7 . .
C69B C67B H67B 107.7 . .
Si2 C67B H67B 107.7 . .
C67B C68B H68D 109.5 . .
C67B C68B H68E 109.5 . .
H68D C68B H68E 109.5 . .
C67B C68B H68F 109.5 . .
H68D C68B H68F 109.5 . .
H68E C68B H68F 109.5 . .
C67B C69B H69D 109.5 . .
C67B C69B H69E 109.5 . .
H69D C69B H69E 109.5 . .
C67B C69B H69F 109.5 . .
H69D C69B H69F 109.5 . .
H69E C69B H69F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C11 C48 1.385(10) .
C11 C1 1.439(10) .
C11 C12 1.446(10) .
C12 N13 1.337(9) .
C12 C29 1.432(10) .
N13 C14 1.337(9) .
C14 C27 1.409(10) .
C14 C15 1.464(10) .
C15 C16 1.384(10) .
C15 C20 1.417(10) .
C16 C17 1.367(11) .
C16 H16 0.9500 .
C17 C18 1.387(11) .
C17 H17 0.9500 .
C18 C19 1.365(11) .
C18 H18 0.9500 .
C19 C20 1.405(11) .
C19 H19 0.9500 .
C20 C21 1.438(11) .
C21 C26 1.386(11) .
C21 C22 1.442(12) .
C22 C23 1.375(13) .
C22 H22 0.9500 .
C23 C24 1.372(13) .
C23 H23 0.9500 .
C24 C25 1.402(12) .
C24 H24 0.9500 .
C25 C26 1.385(11) .
C25 H25 0.9500 .
C26 C27 1.470(11) .
C27 N28 1.322(9) .
N28 C29 1.349(9) .
C29 C30 1.428(10) .
C30 C31 1.361(10) .
C30 C3 1.443(10) .
C31 N32 1.395(9) .
C31 C48 1.421(10) .
N32 C33 1.305(9) .
C33 N47 1.409(9) .
C33 C34 1.470(11) .
C34 C35 1.395(10) .
C34 C39 1.400(10) .
C35 C36 1.386(11) .
C35 H35 0.9500 .
C36 C37 1.387(11) .
C36 H36 0.9500 .
C37 C38 1.374(11) .
C37 H37 0.9500 .
C38 C39 1.407(11) .
C38 H38 0.9500 .
C39 C40 1.501(11) .
C40 C41 1.384(11) .
C40 C45 1.389(11) .
C41 C42 1.366(11) .
C41 H41 0.9500 .
C42 C43 1.382(12) .
C42 H42 0.9500 .
C43 C44 1.401(11) .
C43 H43 0.9500 .
C44 C45 1.402(10) .
C44 H44 0.9500 .
C45 C46 1.479(11) .
O46 C46 1.203(9) .
C46 N47 1.443(10) .
N47 C48 1.412(9) .
C1 C2 1.203(9) .
C2 Si1 1.825(8) .
Si1 C54 1.867(8) .
Si1 C51 1.868(8) .
Si1 C57 1.878(8) .
C51 C52 1.535(9) .
C51 C53 1.540(9) .
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 1.478(10) .
C54 C56 1.535(9) .
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 1.524(9) .
C57 C58 1.526(9) .
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 .
C3 C4 1.201(9) .
C4 Si2 1.823(8) .
Si2 C61 1.841(12) .
Si2 C67B 1.849(12) .
Si2 C64 1.857(11) .
Si2 C61B 1.883(13) .
Si2 C64B 1.904(13) .
Si2 C67 1.905(11) .
C61 C63 1.517(13) .
C61 C62 1.551(13) .
C61 H61 1.0000 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C64 C66 1.532(13) .
C64 C65 1.541(14) .
C64 H64 1.0000 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 C69 1.524(15) .
C67 C68 1.532(13) .
C67 H67 1.0000 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C61B C63B 1.498(14) .
C61B C62B 1.533(14) .
C61B H61B 1.0000 .
C62B H62D 0.9800 .
C62B H62E 0.9800 .
C62B H62F 0.9800 .
C63B H63D 0.9800 .
C63B H63E 0.9800 .
C63B H63F 0.9800 .
C64B C66B 1.529(15) .
C64B C65B 1.534(14) .
C64B H64B 1.0000 .
C65B H65D 0.9800 .
C65B H65E 0.9800 .
C65B H65F 0.9800 .
C66B H66D 0.9800 .
C66B H66E 0.9800 .
C66B H66F 0.9800 .
C67B C68B 1.531(13) .
C67B C69B 1.541(15) .
C67B H67B 1.0000 .
C68B H68D 0.9800 .
C68B H68E 0.9800 .
C68B H68F 0.9800 .
C69B H69D 0.9800 .
C69B H69E 0.9800 .
C69B H69F 0.9800 .
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
C48 C11 C12 N13 -177.1(7) . . . .
C1 C11 C12 N13 8.6(11) . . . .
C48 C11 C12 C29 4.3(11) . . . .
C1 C11 C12 C29 -170.0(7) . . . .
C29 C12 N13 C14 0.2(11) . . . .
C11 C12 N13 C14 -178.5(7) . . . .
C12 N13 C14 C27 0.9(11) . . . .
C12 N13 C14 C15 179.4(7) . . . .
N13 C14 C15 C16 1.0(11) . . . .
C27 C14 C15 C16 179.4(8) . . . .
N13 C14 C15 C20 -177.9(7) . . . .
C27 C14 C15 C20 0.6(11) . . . .
C20 C15 C16 C17 0.3(13) . . . .
C14 C15 C16 C17 -178.6(8) . . . .
C15 C16 C17 C18 -2.1(13) . . . .
C16 C17 C18 C19 2.8(14) . . . .
C17 C18 C19 C20 -1.6(14) . . . .
C18 C19 C20 C15 -0.2(13) . . . .
C18 C19 C20 C21 179.0(8) . . . .
C16 C15 C20 C19 0.9(12) . . . .
C14 C15 C20 C19 179.7(7) . . . .
C16 C15 C20 C21 -178.3(8) . . . .
C14 C15 C20 C21 0.6(12) . . . .
C19 C20 C21 C26 -179.4(8) . . . .
C15 C20 C21 C26 -0.3(13) . . . .
C19 C20 C21 C22 0.1(14) . . . .
C15 C20 C21 C22 179.3(8) . . . .
C26 C21 C22 C23 1.6(15) . . . .
C20 C21 C22 C23 -178.0(10) . . . .
C21 C22 C23 C24 -1.1(19) . . . .
C22 C23 C24 C25 -0.1(19) . . . .
C23 C24 C25 C26 0.6(17) . . . .
C24 C25 C26 C21 0.0(15) . . . .
C24 C25 C26 C27 179.5(9) . . . .
C20 C21 C26 C25 178.5(9) . . . .
C22 C21 C26 C25 -1.1(14) . . . .
C20 C21 C26 C27 -1.0(13) . . . .
C22 C21 C26 C27 179.4(8) . . . .
N13 C14 C27 N28 -0.7(12) . . . .
C15 C14 C27 N28 -179.1(7) . . . .
N13 C14 C27 C26 176.5(7) . . . .
C15 C14 C27 C26 -1.8(12) . . . .
C25 C26 C27 N28 -0.2(12) . . . .
C21 C26 C27 N28 179.3(8) . . . .
C25 C26 C27 C14 -177.5(8) . . . .
C21 C26 C27 C14 2.0(12) . . . .
C14 C27 N28 C29 -0.8(12) . . . .
C26 C27 N28 C29 -178.0(7) . . . .
C27 N28 C29 C30 -179.9(7) . . . .
C27 N28 C29 C12 1.9(11) . . . .
N13 C12 C29 N28 -1.7(12) . . . .
C11 C12 C29 N28 177.0(7) . . . .
N13 C12 C29 C30 -179.8(7) . . . .
C11 C12 C29 C30 -1.2(12) . . . .
N28 C29 C30 C31 -178.9(7) . . . .
C12 C29 C30 C31 -0.7(11) . . . .
N28 C29 C30 C3 0.4(11) . . . .
C12 C29 C30 C3 178.6(7) . . . .
C29 C30 C31 N32 176.3(7) . . . .
C3 C30 C31 N32 -3.0(13) . . . .
C29 C30 C31 C48 -0.7(11) . . . .
C3 C30 C31 C48 -180.0(7) . . . .
C30 C31 N32 C33 -176.0(8) . . . .
C48 C31 N32 C33 1.3(9) . . . .
C31 N32 C33 N47 -1.9(9) . . . .
C31 N32 C33 C34 -176.4(7) . . . .
N32 C33 C34 C35 11.2(11) . . . .
N47 C33 C34 C35 -162.6(7) . . . .
N32 C33 C34 C39 -166.1(8) . . . .
N47 C33 C34 C39 20.1(13) . . . .
C39 C34 C35 C36 -1.9(12) . . . .
C33 C34 C35 C36 -179.3(7) . . . .
C34 C35 C36 C37 -1.9(12) . . . .
C35 C36 C37 C38 2.9(13) . . . .
C36 C37 C38 C39 -0.3(14) . . . .
C35 C34 C39 C38 4.4(12) . . . .
C33 C34 C39 C38 -178.4(8) . . . .
C35 C34 C39 C40 -174.5(8) . . . .
C33 C34 C39 C40 2.7(13) . . . .
C37 C38 C39 C34 -3.4(13) . . . .
C37 C38 C39 C40 175.7(8) . . . .
C34 C39 C40 C41 147.3(8) . . . .
C38 C39 C40 C41 -31.6(11) . . . .
C34 C39 C40 C45 -36.1(13) . . . .
C38 C39 C40 C45 145.0(8) . . . .
C45 C40 C41 C42 -2.7(13) . . . .
C39 C40 C41 C42 174.2(8) . . . .
C40 C41 C42 C43 -2.5(14) . . . .
C41 C42 C43 C44 3.8(14) . . . .
C42 C43 C44 C45 0.0(13) . . . .
C41 C40 C45 C44 6.4(12) . . . .
C39 C40 C45 C44 -170.2(8) . . . .
C41 C40 C45 C46 -170.2(8) . . . .
C39 C40 C45 C46 13.2(13) . . . .
C43 C44 C45 C40 -5.1(12) . . . .
C43 C44 C45 C46 172.0(8) . . . .
C40 C45 C46 O46 -149.5(9) . . . .
C44 C45 C46 O46 33.7(12) . . . .
C40 C45 C46 N47 39.9(12) . . . .
C44 C45 C46 N47 -136.9(7) . . . .
N32 C33 N47 C48 1.7(9) . . . .
C34 C33 N47 C48 176.0(7) . . . .
N32 C33 N47 C46 -158.5(7) . . . .
C34 C33 N47 C46 15.7(13) . . . .
O46 C46 N47 C33 132.0(8) . . . .
C45 C46 N47 C33 -56.7(10) . . . .
O46 C46 N47 C48 -25.0(11) . . . .
C45 C46 N47 C48 146.3(7) . . . .
C1 C11 C48 N47 -2.9(14) . . . .
C12 C11 C48 N47 -176.7(7) . . . .
C1 C11 C48 C31 168.0(7) . . . .
C12 C11 C48 C31 -5.8(11) . . . .
C33 N47 C48 C11 171.3(8) . . . .
C46 N47 C48 C11 -27.5(12) . . . .
C33 N47 C48 C31 -0.8(8) . . . .
C46 N47 C48 C31 160.3(7) . . . .
C30 C31 C48 C11 4.3(12) . . . .
N32 C31 C48 C11 -173.2(7) . . . .
C30 C31 C48 N47 177.2(7) . . . .
N32 C31 C48 N47 -0.2(8) . . . .
C2 Si1 C51 C52 61.4(7) . . . .
C54 Si1 C51 C52 -55.6(7) . . . .
C57 Si1 C51 C52 177.2(6) . . . .
C2 Si1 C51 C53 -62.7(7) . . . .
C54 Si1 C51 C53 -179.7(6) . . . .
C57 Si1 C51 C53 53.1(7) . . . .
C2 Si1 C54 C55 36.4(10) . . . .
C51 Si1 C54 C55 154.0(8) . . . .
C57 Si1 C54 C55 -82.2(9) . . . .
C2 Si1 C54 C56 172.9(7) . . . .
C51 Si1 C54 C56 -69.6(8) . . . .
C57 Si1 C54 C56 54.3(8) . . . .
C2 Si1 C57 C59 159.6(7) . . . .
C54 Si1 C57 C59 -81.2(8) . . . .
C51 Si1 C57 C59 42.5(8) . . . .
C2 Si1 C57 C58 -72.7(7) . . . .
C54 Si1 C57 C58 46.5(8) . . . .
C51 Si1 C57 C58 170.3(6) . . . .
C4 Si2 C61 C63 16.8(18) . . . .
C64 Si2 C61 C63 -101.2(16) . . . .
C67 Si2 C61 C63 131.5(16) . . . .
C4 Si2 C61 C62 148.1(13) . . . .
C64 Si2 C61 C62 30.1(17) . . . .
C67 Si2 C61 C62 -97.1(15) . . . .
C4 Si2 C64 C66 -61.1(13) . . . .
C61 Si2 C64 C66 60.1(14) . . . .
C67 Si2 C64 C66 -172.5(12) . . . .
C4 Si2 C64 C65 62.3(16) . . . .
C61 Si2 C64 C65 -176.5(15) . . . .
C67 Si2 C64 C65 -49.1(17) . . . .
C4 Si2 C61B C63B -71.2(16) . . . .
C67B Si2 C61B C63B 53.7(18) . . . .
C64B Si2 C61B C63B 173.9(15) . . . .
C4 Si2 C61B C62B 60(2) . . . .
C67B Si2 C61B C62B -175.5(19) . . . .
C64B Si2 C61B C62B -55(2) . . . .
C4 Si2 C67B C68B -171.4(11) . . . .
C61B Si2 C67B C68B 69.0(15) . . . .
C64B Si2 C67B C68B -48.5(15) . . . .
C4 Si2 C67B C69B -47.4(18) . . . .
C61B Si2 C67B C69B -167.1(17) . . . .
C64B Si2 C67B C69B 75.5(18) . . . .
