#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:40:19 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223574 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/12/1551207.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_1551207
loop_
_publ_author_name
'Hashimoto, Hikaru'
'Inagaki, Yusuke'
'Momma, Hiroyuki'
'Kwon, Eunsang'
'Yamaguchi, Kentaro'
'Setaka, Wataru'
_publ_section_title
;
 Polarized fluorescence of a crystal having uniaxially oriented molecules
 by a carbazole-diyl-bridged macrocage
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              3910
_journal_paper_doi               10.1039/C9CE00706G
_journal_volume                  21
_journal_year                    2019
_chemical_compound_source        no
_chemical_formula_moiety         'C67 H117 N Si2'
_chemical_formula_sum            'C67 H117 N Si2'
_chemical_formula_weight         992.79
_chemical_melting_point          493
_chemical_name_common            C18NMeCarbacage
_chemical_name_systematic        C18NMeCarbaCage
_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_block_doi                 10.5517/ccdc.csd.cc1z8myt
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-02-24 deposited with the CCDC.    2019-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.214(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.673(6)
_cell_length_b                   12.090(2)
_cell_length_c                   17.728(3)
_cell_measurement_reflns_used    2359
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      20.17
_cell_measurement_theta_min      2.30
_cell_volume                     6486.2(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    Sir-2011
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16192
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.369
_diffrn_reflns_theta_min         1.346
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Bruker'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.017
_exptl_crystal_description       prism
_exptl_crystal_F_000             2216
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF/MeOH'
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.050
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.291
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         6658
_refine_ls_number_restraints     123
_refine_ls_restrained_S_all      1.329
_refine_ls_R_factor_all          0.1726
_refine_ls_R_factor_gt           0.1083
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3444
_refine_ls_wR_factor_ref         0.3993
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3377
_reflns_number_total             6658
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce00706g2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 1551207--1551208.cif.'
_cod_original_cell_volume        6486.4(19)
_cod_database_code               1551207
_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   0.964
_shelx_estimated_absorpt_t_max   0.982
_shelxl_version_number           2013-4
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
Si01 Si 0.17254(4) 0.03145(9) 0.37495(8) 0.0848(6) Uani 1 1 d D . . . .
N10 N 0.0107(4) 0.0406(13) 0.3076(7) 0.061(3) Uani 0.5 1 d . . P . .
C40 C -0.0168(2) 0.0277(8) 0.1053(6) 0.081(2) Uani 0.5 1 d . . P . .
H40A H -0.0220 -0.0505 0.0887 0.121 Uiso 0.5 1 calc R U P . .
H40B H 0.0097 0.0533 0.1042 0.121 Uiso 0.5 1 calc R U P . .
H40C H -0.0424 0.0714 0.0647 0.121 Uiso 0.5 1 calc R U P . .
C01 C 0.1156(2) 0.0324(5) 0.2982(5) 0.0610(18) Uani 0.5 1 d D . P B .
C02 C 0.0897(3) 0.0357(8) 0.3358(8) 0.058(3) Uani 0.5 1 d D . P . .
H02 H 0.1025 0.0352 0.3970 0.070 Uiso 0.5 1 calc R U P B .
C03 C 0.0436(4) 0.0398(12) 0.2824(10) 0.047(4) Uani 0.5 1 d D . P B .
C04 C 0.0237(2) 0.0415(5) 0.1937(5) 0.0507(16) Uani 0.5 1 d D . P . .
C05 C 0.0504(2) 0.0387(5) 0.1563(5) 0.0628(18) Uani 0.5 1 d D . P B .
H05 H 0.0379 0.0405 0.0952 0.075 Uiso 0.5 1 calc R U P . .
C06 C 0.0952(2) 0.0332(5) 0.2084(5) 0.0621(18) Uani 0.5 1 d D . P . .
H06 H 0.1133 0.0297 0.1820 0.075 Uiso 0.5 1 calc R U P B .
C07 C 0.1096(3) 0.0383(8) 0.3613(6) 0.052(2) Uani 0.5 1 d D . P B .
C08 C 0.0726(3) 0.0400(5) 0.2784(6) 0.0530(17) Uani 0.5 1 d D . P . .
H08 H 0.0603 0.0588 0.2190 0.064 Uiso 0.5 1 calc R U P B .
C09 C 0.0295(5) 0.0417(11) 0.2693(9) 0.045(3) Uani 0.5 1 d D . P B .
C10 C 0.0225(4) 0.0438(12) 0.3397(7) 0.047(3) Uani 0.5 1 d D . P . .
C11 C 0.0599(2) 0.0406(6) 0.4221(4) 0.0633(19) Uani 0.5 1 d D . P B .
H11 H 0.0562 0.0393 0.4718 0.076 Uiso 0.5 1 calc R U P . .
C12 C 0.1022(2) 0.0394(5) 0.4322(4) 0.0610(18) Uani 0.5 1 d D . P . .
H12 H 0.1269 0.0393 0.4889 0.073 Uiso 0.5 1 calc R U P B .
C13 C 0.19518(11) 0.1732(3) 0.4096(2) 0.0638(10) Uani 1 1 d . . . . .
H13A H 0.1924 0.1926 0.4610 0.077 Uiso 1 1 calc R U . . .
H13B H 0.2271 0.1710 0.4282 0.077 Uiso 1 1 calc R U . . .
C14 C 0.17430(13) 0.2664(3) 0.3435(2) 0.0763(11) Uani 1 1 d . . . . .
H14A H 0.1763 0.2469 0.2912 0.092 Uiso 1 1 calc R U . . .
H14B H 0.1426 0.2714 0.3264 0.092 Uiso 1 1 calc R U . . .
C15 C 0.19534(16) 0.3792(3) 0.3752(3) 0.0850(13) Uani 1 1 d . . . . .
H15A H 0.1949 0.3956 0.4294 0.102 Uiso 1 1 calc R U . . .
H15B H 0.2267 0.3738 0.3899 0.102 Uiso 1 1 calc R U . . .
C16 C 0.1758(2) 0.4742(4) 0.3169(3) 0.1035(15) Uani 1 1 d . . . . .
H16A H 0.1960 0.5385 0.3396 0.124 Uiso 1 1 calc R U . . .
H16B H 0.1718 0.4559 0.2590 0.124 Uiso 1 1 calc R U . . .
C17 C 0.13523(19) 0.5010(5) 0.3101(4) 0.1188(19) Uani 1 1 d . . . . .
H17A H 0.1390 0.5074 0.3690 0.143 Uiso 1 1 calc R U . . .
H17B H 0.1143 0.4396 0.2806 0.143 Uiso 1 1 calc R U . . .
C18 C 0.1137(2) 0.6141(5) 0.2584(3) 0.129(2) Uani 1 1 d . . . . .
H18A H 0.1344 0.6766 0.2859 0.155 Uiso 1 1 calc R U . . .
H18B H 0.1074 0.6076 0.1978 0.155 Uiso 1 1 calc R U . . .
C19 C 0.07279(18) 0.6329(4) 0.2612(3) 0.1058(16) Uani 1 1 d . . . . .
H19A H 0.0800 0.6357 0.3225 0.127 Uiso 1 1 calc R U . . .
H19B H 0.0532 0.5685 0.2344 0.127 Uiso 1 1 calc R U . . .
C20 C 0.04749(17) 0.7361(4) 0.2170(3) 0.0981(15) Uani 1 1 d . . . . .
H20A H 0.0446 0.7413 0.1588 0.118 Uiso 1 1 calc R U . . .
H20B H 0.0641 0.8017 0.2505 0.118 Uiso 1 1 calc R U . . .
C21 C 0.00113(16) 0.7365(4) 0.2086(3) 0.0933(14) Uani 1 1 d . . . . .
H21A H -0.0148 0.8026 0.1748 0.112 Uiso 1 1 calc R U . . .
H21B H -0.0150 0.6707 0.1746 0.112 Uiso 1 1 calc R U . . .
C22 C 0.19680(13) -0.0662(3) 0.4673(3) 0.0830(12) Uani 1 1 d . U . . .
H22A H 0.2293 -0.0649 0.4916 0.100 Uiso 1 1 calc R U . . .
H22B H 0.1905 -0.0371 0.5124 0.100 Uiso 1 1 calc R U . . .
C23 C 0.18207(15) -0.1860(4) 0.4512(3) 0.0996(15) Uani 1 1 d . U . . .
H23A H 0.1940 -0.2207 0.4164 0.120 Uiso 1 1 calc R U . . .
H23B H 0.1494 -0.1879 0.4165 0.120 Uiso 1 1 calc R U . . .
C24 C 0.19614(19) -0.2552(6) 0.5322(4) 0.151(3) Uani 1 1 d . . . . .
H24A H 0.1931 -0.3340 0.5150 0.181 Uiso 1 1 calc R U . . .
H24B H 0.2280 -0.2413 0.5713 0.181 Uiso 1 1 calc R U . . .
C25 C 0.17259(19) -0.2394(5) 0.5845(3) 0.129(2) Uani 1 1 d . . . . .
H25A H 0.1860 -0.2893 0.6352 0.154 Uiso 1 1 calc R U . . .
H25B H 0.1772 -0.1624 0.6062 0.154 Uiso 1 1 calc R U . . .
C26 C 0.12360(16) -0.2621(4) 0.5338(3) 0.0984(15) Uani 1 1 d . . . . .
H26A H 0.1187 -0.3269 0.4961 0.118 Uiso 1 1 calc R U . . .
H26B H 0.1090 -0.1978 0.4959 0.118 Uiso 1 1 calc R U . . .
C27 C 0.1015(2) -0.2840(4) 0.5879(3) 0.1143(18) Uani 1 1 d . . . . .
H27A H 0.1151 -0.3509 0.6232 0.137 Uiso 1 1 calc R U . . .
H27B H 0.1082 -0.2212 0.6283 0.137 Uiso 1 1 calc R U . . .
C28 C 0.05369(19) -0.2998(4) 0.5410(3) 0.1017(15) Uani 1 1 d . . . . .
H28A H 0.0469 -0.3574 0.4965 0.122 Uiso 1 1 calc R U . . .
H28B H 0.0400 -0.2301 0.5103 0.122 Uiso 1 1 calc R U . . .
C29 C 0.0317(2) -0.3323(5) 0.5931(4) 0.124(2) Uani 1 1 d . . . . .
H29A H 0.0439 -0.4043 0.6213 0.149 Uiso 1 1 calc R U . . .
H29B H 0.0394 -0.2768 0.6393 0.149 Uiso 1 1 calc R U . . .
C30 C -0.0174(3) -0.3418(5) 0.5420(5) 0.141(2) Uani 1 1 d D U . . .
H30A H -0.0233 -0.3882 0.4915 0.169 Uiso 1 1 calc R U . A 1
H30B H -0.0280 -0.2667 0.5189 0.169 Uiso 1 1 calc R U . A 1
C31 C -0.0504(4) -0.3851(18) 0.5731(9) 0.135(7) Uani 0.496(7) 1 d D U P B 1
H31A H -0.0351 -0.4473 0.6128 0.162 Uiso 0.496(7) 1 calc R U P B 1
H31B H -0.0523 -0.3252 0.6092 0.162 Uiso 0.496(7) 1 calc R U P B 1
C32 C -0.0982(5) -0.4244(14) 0.5148(11) 0.092(5) Uani 0.496(7) 1 d D U P B 1
H32A H -0.0992 -0.4824 0.4744 0.110 Uiso 0.496(7) 1 calc R U P B 1
H32B H -0.1106 -0.4553 0.5502 0.110 Uiso 0.496(7) 1 calc R U P B 1
C33 C -0.1246(3) -0.3232(11) 0.4648(8) 0.103(3) Uani 0.496(7) 1 d D U P B 1
H33A H -0.1113 -0.2920 0.4311 0.124 Uiso 0.496(7) 1 calc R U P B 1
H33B H -0.1233 -0.2660 0.5060 0.124 Uiso 0.496(7) 1 calc R U P B 1
C34 C -0.1741(4) -0.3550(14) 0.4020(10) 0.108(4) Uani 0.496(7) 1 d D U P B 1
H34A H -0.1755 -0.4026 0.3553 0.130 Uiso 0.496(7) 1 calc R U P B 1
H34B H -0.1854 -0.3986 0.4344 0.130 Uiso 0.496(7) 1 calc R U P B 1
C35 C -0.2007(5) -0.2664(16) 0.3661(10) 0.094(4) Uani 0.496(7) 1 d D U P B 1
H35A H -0.1968 -0.2177 0.4141 0.113 Uiso 0.496(7) 1 calc R U P B 1
H35B H -0.2315 -0.2938 0.3383 0.113 Uiso 0.496(7) 1 calc R U P B 1
C36 C -0.1969(5) -0.1958(13) 0.3020(7) 0.127(5) Uani 0.496(7) 1 d D U P B 1
H36A H -0.2082 -0.2384 0.2477 0.152 Uiso 0.496(7) 1 calc R U P B 1
H36B H -0.1651 -0.1818 0.3232 0.152 Uiso 0.496(7) 1 calc R U P B 1
C37 C -0.2207(5) -0.0835(12) 0.2802(8) 0.106(4) Uani 0.496(7) 1 d D U P B 1
H37A H -0.2524 -0.0928 0.2619 0.127 Uiso 0.496(7) 1 calc R U P B 1
H37B H -0.2072 -0.0332 0.3306 0.127 Uiso 0.496(7) 1 calc R U P B 1
C38 C -0.2146(4) -0.0390(11) 0.2063(8) 0.072(3) Uani 0.496(7) 1 d D U P B 1
H38A H -0.2308 0.0320 0.1877 0.087 Uiso 0.496(7) 1 calc R U P B 1
H38B H -0.2295 -0.0910 0.1573 0.087 Uiso 0.496(7) 1 calc R U P B 1
C39 C 0.1675(3) -0.0188(6) 0.2799(5) 0.065(2) Uani 0.496(7) 1 d D . P B 1
H39A H 0.1505 -0.0888 0.2639 0.078 Uiso 0.496(7) 1 calc R U P B 1
H39B H 0.1517 0.0353 0.2327 0.078 Uiso 0.496(7) 1 calc R U P B 1
C131 C -0.0287(5) -0.3573(13) 0.6169(9) 0.122(4) Uani 0.504(7) 1 d D U P B 2
H13C H -0.0230 -0.4341 0.6391 0.146 Uiso 0.504(7) 1 calc R U P B 2
H13D H -0.0116 -0.3056 0.6652 0.146 Uiso 0.504(7) 1 calc R U P B 2
C132 C -0.0774(4) -0.3308(10) 0.5727(8) 0.121(4) Uani 0.504(7) 1 d D U P B 2
H13E H -0.0822 -0.2524 0.5542 0.146 Uiso 0.504(7) 1 calc R U P B 2
H13F H -0.0890 -0.3425 0.6133 0.146 Uiso 0.504(7) 1 calc R U P B 2
C133 C -0.1015(6) -0.4063(17) 0.4941(13) 0.127(7) Uani 0.504(7) 1 d D U P B 2
H13G H -0.0958 -0.4842 0.5137 0.153 Uiso 0.504(7) 1 calc R U P B 2
H13H H -0.0891 -0.3944 0.4549 0.153 Uiso 0.504(7) 1 calc R U P B 2
C134 C -0.1515(6) -0.3880(11) 0.4432(10) 0.121(5) Uani 0.504(7) 1 d D U P B 2
H13I H -0.1656 -0.4444 0.3971 0.145 Uiso 0.504(7) 1 calc R U P B 2
H13J H -0.1644 -0.3938 0.4820 0.145 Uiso 0.504(7) 1 calc R U P B 2
C135 C -0.1591(4) -0.2739(8) 0.4043(7) 0.098(4) Uani 0.504(7) 1 d D U P B 2
H13K H -0.1548 -0.2191 0.4492 0.117 Uiso 0.504(7) 1 calc R U P B 2
H13L H -0.1364 -0.2593 0.3869 0.117 Uiso 0.504(7) 1 calc R U P B 2
C136 C -0.2038(6) -0.2562(12) 0.3273(11) 0.115(6) Uani 0.504(7) 1 d D . P B 2
H13M H -0.2269 -0.2851 0.3398 0.138 Uiso 0.504(7) 1 calc R U P B 2
H13N H -0.2059 -0.2971 0.2771 0.138 Uiso 0.504(7) 1 calc R U P B 2
C137 C -0.2116(5) -0.1316(10) 0.3058(11) 0.129(7) Uani 0.504(7) 1 d D . P B 2
H13O H -0.2433 -0.1123 0.2793 0.154 Uiso 0.504(7) 1 calc R U P B 2
H13P H -0.1945 -0.0855 0.3578 0.154 Uiso 0.504(7) 1 calc R U P B 2
C138 C -0.1947(3) -0.1185(8) 0.2414(6) 0.087(3) Uani 0.504(7) 1 d D . P B 2
H13Q H -0.1623 -0.1299 0.2725 0.105 Uiso 0.504(7) 1 calc R U P B 2
H13R H -0.2079 -0.1777 0.1975 0.105 Uiso 0.504(7) 1 calc R U P B 2
C139 C 0.2043(4) -0.0091(12) 0.3045(10) 0.097(4) Uani 0.504(7) 1 d D . P B 2
H13S H 0.1973 0.0495 0.2607 0.116 Uiso 0.504(7) 1 calc R U P B 2
H13T H 0.2366 -0.0056 0.3446 0.116 Uiso 0.504(7) 1 calc R U P B 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'
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
C39 Si01 C01 73.0(4) . .
C39 Si01 C22 115.2(3) . .
C01 Si01 C22 122.6(3) . .
C39 Si01 C13 118.3(3) . .
C01 Si01 C13 112.4(2) . .
C22 Si01 C13 110.98(17) . .
C39 Si01 C07 107.6(4) . .
C01 Si01 C07 36.4(4) . .
C22 Si01 C07 97.2(3) . .
C13 Si01 C07 104.6(3) . .
C01 Si01 C139 105.0(5) . .
C22 Si01 C139 103.6(5) . .
C13 Si01 C139 98.8(4) . .
C07 Si01 C139 140.5(5) . .
C09 N10 C04 147.8(13) . 2
C09 N10 C09 90.3(14) . 2
C04 N10 C09 57.6(9) 2 2
C09 N10 C03 15.2(11) . .
C04 N10 C03 163.0(10) 2 .
C09 N10 C03 105.4(13) 2 .
C09 N10 C40 142.6(12) . 2
C04 N10 C40 69.4(9) 2 2
C09 N10 C40 126.6(12) 2 2
C03 N10 C40 127.5(10) . 2
C09 N10 C03 97.2(14) . 2
C04 N10 C03 50.7(7) 2 2
C09 N10 C03 7.0(10) 2 2
C03 N10 C03 112.3(10) . 2
C40 N10 C03 119.6(11) 2 2
C09 N10 N10 50.7(12) . 2
C04 N10 N10 97.2(9) 2 2
C09 N10 N10 39.6(8) 2 2
C03 N10 N10 65.8(10) . 2
C40 N10 N10 165.1(13) 2 2
C03 N10 N10 46.5(7) 2 2
N10 C40 H40A 109.5 2 .
N10 C40 H40B 109.5 2 .
H40A C40 H40B 109.5 . .
N10 C40 H40C 109.5 2 .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C02 C01 C08 38.6(5) . .
C02 C01 C06 118.3(8) . .
C08 C01 C06 79.8(6) . .
C02 C01 Si01 112.4(7) . .
C08 C01 Si01 150.8(7) . .
C06 C01 Si01 129.3(5) . .
C01 C02 C03 118.6(12) . .
C01 C02 C09 120.4(11) . .
C03 C02 C09 1.8(10) . .
C01 C02 H02 120.7 . .
C03 C02 H02 120.7 . .
C09 C02 H02 118.9 . .
C08 C03 C04 83.2(12) . .
C08 C03 C02 39.5(7) . .
C04 C03 C02 122.7(13) . .
C08 C03 N10 167.5(14) . .
C04 C03 N10 109.3(10) . .
C02 C03 N10 128.0(12) . .
C08 C03 N10 124.9(15) . 2
C04 C03 N10 41.6(7) . 2
C02 C03 N10 164.2(15) . 2
N10 C03 N10 67.7(10) . 2
C08 C03 C07 40.7(7) . .
C04 C03 C07 123.9(11) . .
C02 C03 C07 2.0(6) . .
N10 C03 C07 126.8(10) . .
N10 C03 C07 165.6(12) 2 .
N10 C04 C03 87.7(9) 2 .
N10 C04 C05 154.1(9) 2 .
C03 C04 C05 118.1(8) . .
N10 C04 C10 20.5(8) 2 2
C03 C04 C10 108.2(9) . 2
C05 C04 C10 133.7(8) . 2
C06 C05 C04 119.0(7) . .
C06 C05 H05 120.5 . .
C04 C05 H05 120.5 . .
C05 C06 C01 123.3(7) . .
C05 C06 H06 118.4 . .
C01 C06 H06 118.4 . .
C12 C07 C08 117.9(8) . .
C12 C07 C03 88.8(7) . .
C08 C07 C03 29.1(6) . .
C12 C07 Si01 122.5(6) . .
C08 C07 Si01 119.6(7) . .
C03 C07 Si01 148.6(7) . .
C03 C08 C01 162.9(12) . .
C03 C08 C07 110.2(11) . .
C01 C08 C07 53.2(7) . .
C03 C08 C09 9.2(13) . .
C01 C08 C09 171.9(11) . .
C07 C08 C09 119.4(9) . .
C03 C08 H08 98.5 . .
C01 C08 H08 98.5 . .
C07 C08 H08 148.5 . .
C09 C08 H08 89.4 . .
N10 C09 C10 20.9(8) . .
N10 C09 N10 89.7(14) . 2
C10 C09 N10 110.6(15) . 2
N10 C09 C08 143.2(14) . .
C10 C09 C08 122.3(12) . .
N10 C09 C08 127.0(13) 2 .
N10 C09 C09 50.4(9) . 2
C10 C09 C09 71.2(11) . 2
N10 C09 C09 39.4(10) 2 2
C08 C09 C09 166.4(16) . 2
N10 C09 C02 114.6(12) . .
C10 C09 C02 93.8(9) . .
N10 C09 C02 155.4(13) 2 .
C08 C09 C02 28.6(6) . .
C09 C09 C02 164.8(14) 2 .
N10 C09 C10 94.2(12) . 2
C10 C09 C10 115.0(10) . 2
N10 C09 C10 4.6(10) 2 2
C08 C09 C10 122.7(12) . 2
C09 C09 C10 43.8(7) 2 2
C02 C09 C10 151.2(12) . 2
C40 C10 C09 168.7(15) 2 .
C40 C10 C11 63.1(7) 2 .
C09 C10 C11 117.3(12) . .
C40 C10 C04 73.3(9) 2 2
C09 C10 C04 106.5(9) . 2
C11 C10 C04 136.1(11) . 2
C40 C10 C09 114.2(11) 2 2
C09 C10 C09 65.0(10) . 2
C11 C10 C09 176.7(11) . 2
C04 C10 C09 41.6(6) 2 2
C12 C11 C10 121.2(8) . .
C12 C11 H11 119.4 . .
C10 C11 H11 119.4 . .
C11 C12 C07 121.9(6) . .
C11 C12 H12 119.1 . .
C07 C12 H12 119.1 . .
C14 C13 Si01 117.4(2) . .
C14 C13 H13A 108.0 . .
Si01 C13 H13A 108.0 . .
C14 C13 H13B 108.0 . .
Si01 C13 H13B 108.0 . .
H13A C13 H13B 107.2 . .
C15 C14 C13 114.6(3) . .
C15 C14 H14A 108.6 . .
C13 C14 H14A 108.6 . .
C15 C14 H14B 108.6 . .
C13 C14 H14B 108.6 . .
H14A C14 H14B 107.6 . .
C16 C15 C14 117.9(4) . .
C16 C15 H15A 107.8 . .
C14 C15 H15A 107.8 . .
C16 C15 H15B 107.8 . .
C14 C15 H15B 107.8 . .
H15A C15 H15B 107.2 . .
C17 C16 C15 109.9(5) . .
C17 C16 H16A 109.7 . .
C15 C16 H16A 109.7 . .
C17 C16 H16B 109.7 . .
C15 C16 H16B 109.7 . .
H16A C16 H16B 108.2 . .
C16 C17 C18 114.5(5) . .
C16 C17 H17A 108.6 . .
C18 C17 H17A 108.6 . .
C16 C17 H17B 108.6 . .
C18 C17 H17B 108.6 . .
H17A C17 H17B 107.6 . .
C19 C18 C17 107.5(5) . .
C19 C18 H18A 110.2 . .
C17 C18 H18A 110.2 . .
C19 C18 H18B 110.2 . .
C17 C18 H18B 110.2 . .
H18A C18 H18B 108.5 . .
C18 C19 C20 116.1(4) . .
C18 C19 H19A 108.3 . .
C20 C19 H19A 108.3 . .
C18 C19 H19B 108.3 . .
C20 C19 H19B 108.3 . .
H19A C19 H19B 107.4 . .
C19 C20 C21 111.6(4) . .
C19 C20 H20A 109.3 . .
C21 C20 H20A 109.3 . .
C19 C20 H20B 109.3 . .
C21 C20 H20B 109.3 . .
H20A C20 H20B 108.0 . .
C21 C21 C20 117.0(5) 2 .
C21 C21 H21A 108.1 2 .
C20 C21 H21A 108.1 . .
C21 C21 H21B 108.1 2 .
C20 C21 H21B 108.1 . .
H21A C21 H21B 107.3 . .
C23 C22 Si01 118.4(3) . .
C23 C22 H22A 107.7 . .
Si01 C22 H22A 107.7 . .
C23 C22 H22B 107.7 . .
Si01 C22 H22B 107.7 . .
H22A C22 H22B 107.1 . .
C22 C23 C24 115.1(5) . .
C22 C23 H23A 108.5 . .
C24 C23 H23A 108.5 . .
C22 C23 H23B 108.5 . .
C24 C23 H23B 108.5 . .
H23A C23 H23B 107.5 . .
C25 C24 C23 119.1(5) . .
C25 C24 H24A 107.5 . .
C23 C24 H24A 107.5 . .
C25 C24 H24B 107.5 . .
C23 C24 H24B 107.5 . .
H24A C24 H24B 107.0 . .
C26 C25 C24 113.5(5) . .
C26 C25 H25A 108.9 . .
C24 C25 H25A 108.9 . .
C26 C25 H25B 108.9 . .
C24 C25 H25B 108.9 . .
H25A C25 H25B 107.7 . .
C25 C26 C27 115.2(4) . .
C25 C26 H26A 108.5 . .
C27 C26 H26A 108.5 . .
C25 C26 H26B 108.5 . .
C27 C26 H26B 108.5 . .
H26A C26 H26B 107.5 . .
C28 C27 C26 116.6(4) . .
C28 C27 H27A 108.2 . .
C26 C27 H27A 108.2 . .
C28 C27 H27B 108.2 . .
C26 C27 H27B 108.2 . .
H27A C27 H27B 107.3 . .
C27 C28 C29 117.3(5) . .
C27 C28 H28A 108.0 . .
C29 C28 H28A 108.0 . .
C27 C28 H28B 108.0 . .
C29 C28 H28B 108.0 . .
H28A C28 H28B 107.2 . .
C30 C29 C28 114.7(5) . .
C30 C29 H29A 108.6 . .
C28 C29 H29A 108.6 . .
C30 C29 H29B 108.6 . .
C28 C29 H29B 108.6 . .
H29A C29 H29B 107.6 . .
C29 C30 C131 100.3(7) . .
C29 C30 C31 128.3(7) . .
C29 C30 H30A 105.2 . .
C31 C30 H30A 105.2 . .
C29 C30 H30B 105.2 . .
C31 C30 H30B 105.2 . .
H30A C30 H30B 105.9 . .
C32 C31 C30 126.4(13) . .
C32 C31 H31A 105.7 . .
C30 C31 H31A 105.7 . .
C32 C31 H31B 105.7 . .
C30 C31 H31B 105.7 . .
H31A C31 H31B 106.2 . .
C33 C32 C31 106.6(13) . .
C33 C32 H32A 110.4 . .
C31 C32 H32A 110.4 . .
C33 C32 H32B 110.4 . .
C31 C32 H32B 110.4 . .
H32A C32 H32B 108.6 . .
C32 C33 C34 110.7(13) . .
C32 C33 H33A 109.5 . .
C34 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
C34 C33 H33B 109.5 . .
H33A C33 H33B 108.1 . .
C35 C34 C33 113.4(14) . .
C35 C34 H34A 108.9 . .
C33 C34 H34A 108.9 . .
C35 C34 H34B 108.9 . .
C33 C34 H34B 108.9 . .
H34A C34 H34B 107.7 . .
C34 C35 C36 121.6(15) . .
C34 C35 H35A 106.9 . .
C36 C35 H35A 106.9 . .
C34 C35 H35B 106.9 . .
C36 C35 H35B 106.9 . .
H35A C35 H35B 106.7 . .
C35 C36 C37 117.8(14) . .
C35 C36 H36A 107.9 . .
C37 C36 H36A 107.9 . .
C35 C36 H36B 107.9 . .
C37 C36 H36B 107.9 . .
H36A C36 H36B 107.2 . .
C38 C37 C36 104.2(10) . .
C38 C37 H37A 110.9 . .
C36 C37 H37A 110.9 . .
C38 C37 H37B 110.9 . .
C36 C37 H37B 110.9 . .
H37A C37 H37B 108.9 . .
C37 C38 C39 119.9(10) . 2
C37 C38 H38A 107.4 . .
C39 C38 H38A 107.4 2 .
C37 C38 H38B 107.4 . .
C39 C38 H38B 107.4 2 .
H38A C38 H38B 106.9 . .
C38 C39 Si01 107.8(6) 2 .
C38 C39 H39A 110.1 2 .
Si01 C39 H39A 110.1 . .
C38 C39 H39B 110.1 2 .
Si01 C39 H39B 110.1 . .
H39A C39 H39B 108.5 . .
C132 C131 C30 102.3(9) . .
C132 C131 H13C 111.3 . .
C30 C131 H13C 111.3 . .
C132 C131 H13D 111.3 . .
C30 C131 H13D 111.3 . .
H13C C131 H13D 109.2 . .
C131 C132 C133 108.9(12) . .
C131 C132 H13E 109.9 . .
C133 C132 H13E 109.9 . .
C131 C132 H13F 109.9 . .
C133 C132 H13F 109.9 . .
H13E C132 H13F 108.3 . .
C132 C133 C134 114.2(17) . .
C132 C133 H13G 108.7 . .
C134 C133 H13G 108.7 . .
C132 C133 H13H 108.7 . .
C134 C133 H13H 108.7 . .
H13G C133 H13H 107.6 . .
C135 C134 C133 107.2(14) . .
C135 C134 H13I 110.3 . .
C133 C134 H13I 110.3 . .
C135 C134 H13J 110.3 . .
C133 C134 H13J 110.3 . .
H13I C134 H13J 108.5 . .
C136 C135 C134 114.7(12) . .
C136 C135 H13K 108.6 . .
C134 C135 H13K 108.6 . .
C136 C135 H13L 108.6 . .
C134 C135 H13L 108.6 . .
H13K C135 H13L 107.6 . .
C135 C136 C137 110.0(13) . .
C135 C136 H13M 109.7 . .
C137 C136 H13M 109.7 . .
C135 C136 H13N 109.7 . .
C137 C136 H13N 109.7 . .
H13M C136 H13N 108.2 . .
C138 C137 C136 101.6(11) . .
C138 C137 H13O 111.4 . .
C136 C137 H13O 111.4 . .
C138 C137 H13P 111.4 . .
C136 C137 H13P 111.4 . .
H13O C137 H13P 109.3 . .
C139 C138 C137 115.5(9) 2 .
C139 C138 H13Q 108.4 2 .
C137 C138 H13Q 108.4 . .
C139 C138 H13R 108.4 2 .
C137 C138 H13R 108.4 . .
H13Q C138 H13R 107.5 . .
C138 C139 Si01 119.2(8) 2 .
C138 C139 H13S 107.5 2 .
Si01 C139 H13S 107.5 . .
C138 C139 H13T 107.5 2 .
Si01 C139 H13T 107.5 . .
H13S C139 H13T 107.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si01 C39 1.719(7) .
Si01 C01 1.768(7) .
Si01 C22 1.854(4) .
Si01 C13 1.860(4) .
Si01 C07 2.077(9) .
Si01 C139 2.089(10) .
N10 C09 1.15(2) .
N10 C04 1.181(16) 2
N10 C09 1.394(16) 2
N10 C03 1.41(2) .
N10 C40 1.459(14) 2
N10 C03 1.777(16) 2
N10 N10 1.80(2) 2
C40 N10 1.459(14) 2
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C01 C02 1.354(11) .
C01 C08 1.357(11) .
C01 C06 1.391(10) .
C02 C03 1.407(12) .
C02 C09 1.833(17) .
C02 H02 0.9500 .
C03 C08 1.044(16) .
C03 C04 1.376(15) .
C03 N10 1.777(16) 2
C03 C07 2.017(14) .
C04 N10 1.181(16) 2
C04 C05 1.378(9) .
C04 C10 1.411(14) 2
C05 C06 1.368(8) .
C05 H05 0.9500 .
C06 H06 0.9500 .
C07 C12 1.400(11) .
C07 C08 1.402(9) .
C08 C09 1.425(12) .
C08 H08 0.9500 .
C09 C10 1.383(17) .
C09 N10 1.394(16) 2
C09 C09 1.81(3) 2
C09 C10 1.892(19) 2
C10 C40 1.101(16) 2
C10 C11 1.403(12) .
C10 C04 1.411(14) 2
C10 C09 1.892(19) 2
C11 C12 1.388(9) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.529(5) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.520(5) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.471(6) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.391(7) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.612(7) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.462(7) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.506(6) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.540(7) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C21 1.508(9) 2
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.516(6) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.522(7) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.516(9) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.509(7) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.515(7) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.460(7) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.507(7) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.494(9) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C131 1.568(12) .
C30 C31 1.580(13) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.540(15) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.525(15) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.572(14) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.35(2) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.477(14) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.537(15) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.524(14) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.548(10) 2
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C38 1.548(10) 2
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C131 C132 1.506(14) .
C131 H13C 0.9900 .
C131 H13D 0.9900 .
C132 C133 1.530(17) .
C132 H13E 0.9900 .
C132 H13F 0.9900 .
C133 C134 1.530(16) .
C133 H13G 0.9900 .
C133 H13H 0.9900 .
C134 C135 1.508(12) .
C134 H13I 0.9900 .
C134 H13J 0.9900 .
C135 C136 1.499(15) .
C135 H13K 0.9900 .
C135 H13L 0.9900 .
C136 C137 1.546(15) .
C136 H13M 0.9900 .
C136 H13N 0.9900 .
C137 C138 1.525(13) .
C137 H13O 0.9900 .
C137 H13P 0.9900 .
C138 C139 1.503(12) 2
C138 H13Q 0.9900 .
C138 H13R 0.9900 .
C139 C138 1.503(12) 2
C139 H13S 0.9900 .
C139 H13T 0.9900 .
