#------------------------------------------------------------------------------
#$Date: 2019-11-24 03:29:36 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236499 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/67/7236770.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_7236770
loop_
_publ_author_name
'Lin, Gengwei'
'Chen, Long'
'Peng, Huiren'
'Chen, Shuming'
'Zhuang, Zeyan'
'Li, Yinghao'
'Wang, Bohan'
'Zhao, Zujin'
'Tang, Ben Zhong'
_publ_section_title
;
 3,4-Donor- and 2,5-acceptor-functionalized dipolar siloles: synthesis,
 structure, photoluminescence and electroluminescence
;
_journal_issue                   20
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4867
_journal_paper_doi               10.1039/C7TC01217A
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C61 H44 N4 Si, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C61.5 H45 Cl N4 Si'
_chemical_formula_weight         903.55
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-03-17 deposited with the CCDC.
2017-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 113.064(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.0741(12)
_cell_length_b                   18.7485(14)
_cell_length_c                   16.4301(12)
_cell_measurement_reflns_used    2559
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.17
_cell_measurement_theta_min      2.49
_cell_volume                     4839.1(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'APEX2 CCD detector'
_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  0.0617
_diffrn_reflns_av_sigmaI/netI    0.1103
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            21374
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2011)'
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1892
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.064
_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     614
_refine_ls_number_reflns         8614
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1480
_refine_ls_R_factor_gt           0.0665
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0838P)²+1.2524P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1548
_refine_ls_wR_factor_ref         0.1896
_reflns_number_gt                4549
_reflns_number_total             8614
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7tc01217a2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_Hall     '-P 2ybc  '
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_original_formula_sum        'C61.50 H45 Cl N4 Si'
_cod_database_code               7236770
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 1.2054(2) 0.2073(2) 0.0523(2) 0.0260(9) Uani 1 1 d .
C2 C 1.1194(2) 0.21574(19) 0.0252(2) 0.0232(8) Uani 1 1 d .
C3 C 1.0908(2) 0.2813(2) 0.0601(2) 0.0254(9) Uani 1 1 d .
C4 C 1.1542(2) 0.3211(2) 0.1183(2) 0.0272(9) Uani 1 1 d .
C5 C 1.3208(2) 0.2472(2) 0.2446(2) 0.0297(9) Uani 1 1 d .
C6 C 1.3946(2) 0.2805(2) 0.3024(3) 0.0382(10) Uani 1 1 d .
H6A H 1.4162 0.3205 0.2823 0.046 Uiso 1 1 calc R
C7 C 1.4370(3) 0.2567(3) 0.3882(3) 0.0421(11) Uani 1 1 d .
H7A H 1.4870 0.2803 0.4269 0.051 Uiso 1 1 calc R
C8 C 1.4057(3) 0.1982(2) 0.4168(3) 0.0461(12) Uani 1 1 d .
H8A H 1.4353 0.1807 0.4752 0.055 Uiso 1 1 calc R
C9 C 1.3329(3) 0.1652(2) 0.3627(3) 0.0489(12) Uani 1 1 d .
H9A H 1.3114 0.1257 0.3837 0.059 Uiso 1 1 calc R
C10 C 1.2898(3) 0.1897(2) 0.2761(3) 0.0402(11) Uani 1 1 d .
H10A H 1.2389 0.1668 0.2385 0.048 Uiso 1 1 calc R
C11 C 1.3264(3) 0.3450(2) 0.0979(3) 0.0404(11) Uani 1 1 d .
H11A H 1.3332 0.3896 0.1309 0.061 Uiso 1 1 calc R
H11B H 1.2988 0.3548 0.0343 0.061 Uiso 1 1 calc R
H11C H 1.3824 0.3235 0.1111 0.061 Uiso 1 1 calc R
C12 C 1.2499(2) 0.1450(2) 0.0364(2) 0.0256(9) Uani 1 1 d .
C13 C 1.2273(2) 0.0748(2) 0.0449(2) 0.0267(9) Uani 1 1 d .
H13A H 1.1772 0.0659 0.0552 0.032 Uiso 1 1 calc R
C14 C 1.2758(2) 0.0178(2) 0.0388(2) 0.0289(9) Uani 1 1 d .
H14A H 1.2593 -0.0296 0.0449 0.035 Uiso 1 1 calc R
C15 C 1.3499(2) 0.0307(2) 0.0235(2) 0.0300(9) Uani 1 1 d .
C16 C 1.3721(2) 0.1001(2) 0.0126(3) 0.0364(10) Uani 1 1 d .
H16A H 1.4213 0.1089 0.0005 0.044 Uiso 1 1 calc R
C17 C 1.3234(2) 0.1557(2) 0.0192(3) 0.0360(10) Uani 1 1 d .
H17A H 1.3396 0.2030 0.0119 0.043 Uiso 1 1 calc R
C18 C 1.4035(3) -0.0287(2) 0.0217(3) 0.0344(10) Uani 1 1 d .
C19 C 0.9177(2) 0.0852(2) -0.1486(2) 0.0317(10) Uani 1 1 d .
C20 C 0.9269(2) 0.0958(2) -0.0614(2) 0.0314(9) Uani 1 1 d .
H20A H 0.8876 0.0748 -0.0406 0.038 Uiso 1 1 calc R
C21 C 0.9931(2) 0.1367(2) -0.0052(2) 0.0268(9) Uani 1 1 d .
H21A H 0.9976 0.1453 0.0534 0.032 Uiso 1 1 calc R
C22 C 1.0537(2) 0.16579(19) -0.0332(2) 0.0238(8) Uani 1 1 d .
C23 C 1.0477(2) 0.1505(2) -0.1184(2) 0.0276(9) Uani 1 1 d .
H23A H 1.0903 0.1672 -0.1373 0.033 Uiso 1 1 calc R
C24 C 0.9797(2) 0.1108(2) -0.1760(2) 0.0323(10) Uani 1 1 d .
H24A H 0.9756 0.1011 -0.2343 0.039 Uiso 1 1 calc R
C25 C 0.7619(2) 0.0683(2) -0.2132(2) 0.0326(10) Uani 1 1 d .
C26 C 0.6959(3) 0.0192(2) -0.2456(3) 0.0401(11) Uani 1 1 d .
H26A H 0.7049 -0.0255 -0.2677 0.048 Uiso 1 1 calc R
C27 C 0.6164(3) 0.0357(3) -0.2455(3) 0.0540(13) Uani 1 1 d .
H27A H 0.5715 0.0020 -0.2684 0.065 Uiso 1 1 calc R
C28 C 0.6015(3) 0.0990(3) -0.2133(3) 0.0602(15) Uani 1 1 d .
H28A H 0.5472 0.1093 -0.2128 0.072 Uiso 1 1 calc R
C29 C 0.6672(3) 0.1481(3) -0.1815(3) 0.0543(14) Uani 1 1 d .
H29A H 0.6577 0.1925 -0.1589 0.065 Uiso 1 1 calc R
C30 C 0.7464(3) 0.1338(2) -0.1821(2) 0.0388(11) Uani 1 1 d .
H30A H 0.7903 0.1685 -0.1612 0.047 Uiso 1 1 calc R
C31 C 0.8521(2) 0.0019(2) -0.2727(2) 0.0298(9) Uani 1 1 d .
C32 C 0.9022(3) -0.0578(2) -0.2441(3) 0.0383(10) Uani 1 1 d .
H32A H 0.9316 -0.0661 -0.1825 0.046 Uiso 1 1 calc R
C33 C 0.9100(3) -0.1062(3) -0.3050(3) 0.0520(13) Uani 1 1 d .
H33A H 0.9444 -0.1475 -0.2850 0.062 Uiso 1 1 calc R
C34 C 0.8680(3) -0.0938(3) -0.3939(3) 0.0559(14) Uani 1 1 d .
H34A H 0.8730 -0.1266 -0.4356 0.067 Uiso 1 1 calc R
C35 C 0.8187(3) -0.0338(3) -0.4223(3) 0.0505(13) Uani 1 1 d .
H35A H 0.7901 -0.0251 -0.4839 0.061 Uiso 1 1 calc R
C36 C 0.8103(3) 0.0139(2) -0.3624(3) 0.0420(11) Uani 1 1 d .
H36A H 0.7756 0.0551 -0.3829 0.050 Uiso 1 1 calc R
C37 C 0.8226(2) 0.3192(2) -0.0177(2) 0.0299(9) Uani 1 1 d .
C38 C 0.8770(2) 0.3149(2) 0.0713(2) 0.0334(10) Uani 1 1 d .
H38A H 0.8547 0.3199 0.1157 0.040 Uiso 1 1 calc R
C39 C 0.9635(2) 0.3035(2) 0.0956(2) 0.0295(9) Uani 1 1 d .
H39A H 0.9998 0.3008 0.1565 0.035 Uiso 1 1 calc R
C40 C 0.9981(2) 0.29600(19) 0.0319(2) 0.0259(9) Uani 1 1 d .
C41 C 0.9433(2) 0.30085(19) -0.0567(2) 0.0264(9) Uani 1 1 d .
H41A H 0.9658 0.2960 -0.1010 0.032 Uiso 1 1 calc R
C42 C 0.8572(2) 0.3125(2) -0.0820(2) 0.0302(9) Uani 1 1 d .
H42A H 0.8213 0.3160 -0.1429 0.036 Uiso 1 1 calc R
C43 C 0.6962(2) 0.2988(2) 0.0155(2) 0.0321(10) Uani 1 1 d .
C44 C 0.6434(2) 0.3399(3) 0.0417(3) 0.0415(11) Uani 1 1 d .
H44A H 0.6308 0.3877 0.0213 0.050 Uiso 1 1 calc R
C45 C 0.6086(3) 0.3113(3) 0.0978(3) 0.0568(14) Uani 1 1 d .
H45A H 0.5718 0.3395 0.1155 0.068 Uiso 1 1 calc R
C46 C 0.6269(3) 0.2427(3) 0.1279(3) 0.0618(15) Uani 1 1 d .
H46A H 0.6033 0.2234 0.1668 0.074 Uiso 1 1 calc R
C47 C 0.6792(3) 0.2023(3) 0.1017(3) 0.0583(14) Uani 1 1 d .
H47A H 0.6919 0.1547 0.1228 0.070 Uiso 1 1 calc R
C48 C 0.7141(3) 0.2290(2) 0.0453(3) 0.0460(12) Uani 1 1 d .
H48A H 0.7498 0.2001 0.0270 0.055 Uiso 1 1 calc R
C49 C 0.6818(2) 0.3653(2) -0.1185(3) 0.0319(10) Uani 1 1 d .
C50 C 0.7125(3) 0.4236(2) -0.1488(3) 0.0427(11) Uani 1 1 d .
H50A H 0.7695 0.4390 -0.1175 0.051 Uiso 1 1 calc R
C51 C 0.6603(3) 0.4596(3) -0.2248(3) 0.0520(13) Uani 1 1 d .
H51A H 0.6825 0.4985 -0.2462 0.062 Uiso 1 1 calc R
C52 C 0.5764(3) 0.4393(3) -0.2694(3) 0.0560(14) Uani 1 1 d .
H52A H 0.5408 0.4644 -0.3209 0.067 Uiso 1 1 calc R
C53 C 0.5450(3) 0.3822(3) -0.2383(3) 0.0466(12) Uani 1 1 d .
H53A H 0.4873 0.3682 -0.2683 0.056 Uiso 1 1 calc R
C54 C 0.5969(2) 0.3454(2) -0.1642(3) 0.0374(10) Uani 1 1 d .
H54A H 0.5747 0.3059 -0.1439 0.045 Uiso 1 1 calc R
C55 C 1.1428(2) 0.3863(2) 0.1635(2) 0.0261(9) Uani 1 1 d .
C56 C 1.1876(2) 0.3919(2) 0.2548(2) 0.0343(10) Uani 1 1 d .
H56A H 1.2240 0.3541 0.2860 0.041 Uiso 1 1 calc R
C57 C 1.1800(3) 0.4512(3) 0.3003(3) 0.0428(11) Uani 1 1 d .
H57A H 1.2106 0.4537 0.3626 0.051 Uiso 1 1 calc R
C58 C 1.1279(3) 0.5072(2) 0.2557(3) 0.0410(11) Uani 1 1 d .
C59 C 1.0835(3) 0.5033(2) 0.1653(3) 0.0414(11) Uani 1 1 d .
H59A H 1.0479 0.5416 0.1345 0.050 Uiso 1 1 calc R
C60 C 1.0909(2) 0.4431(2) 0.1195(3) 0.0360(10) Uani 1 1 d .
H60A H 1.0602 0.4407 0.0572 0.043 Uiso 1 1 calc R
C61 C 1.1203(3) 0.5684(3) 0.3063(3) 0.0604(14) Uani 1 1 d .
C62 C 0.4728(7) 0.4804(7) 0.9551(7) 0.083(3) Uani 0.50 1 d PDU
H62A H 0.4264 0.5023 0.9076 0.100 Uiso 0.50 1 d PR
H62B H 0.4785 0.4327 0.9367 0.100 Uiso 0.50 1 d PR
Cl1 Cl 0.44070(12) 0.47428(10) 1.03820(12) 0.1029(6) Uani 1 1 d DU
N1 N 1.4475(2) -0.0748(2) 0.0232(3) 0.0510(10) Uani 1 1 d .
N2 N 0.84360(19) 0.05033(19) -0.2099(2) 0.0404(9) Uani 1 1 d .
N3 N 0.73377(19) 0.32790(18) -0.0414(2) 0.0365(9) Uani 1 1 d .
N4 N 1.1155(3) 0.6151(3) 0.3479(3) 0.0931(18) Uani 1 1 d .
Si1 Si 1.25887(7) 0.28170(6) 0.13082(7) 0.0290(3) Uani 1 1 d .
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'
Cl Cl 0.1484 0.1585 '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 C12 126.7(3) . .
C2 C1 Si1 108.0(3) . .
C12 C1 Si1 124.5(3) . .
C1 C2 C22 125.4(3) . .
C1 C2 C3 115.8(3) . .
C22 C2 C3 118.8(3) . .
C4 C3 C40 125.2(3) . .
C4 C3 C2 115.3(3) . .
C40 C3 C2 119.5(3) . .
C3 C4 C55 125.6(3) . .
C3 C4 Si1 109.0(3) . .
C55 C4 Si1 125.4(3) . .
C10 C5 C6 118.0(4) . .
C10 C5 Si1 119.6(3) . .
C6 C5 Si1 122.2(3) . .
C7 C6 C5 121.6(4) . .
C7 C6 H6A 119.2 . .
C5 C6 H6A 119.2 . .
C6 C7 C8 119.0(4) . .
C6 C7 H7A 120.5 . .
C8 C7 H7A 120.5 . .
C9 C8 C7 121.0(4) . .
C9 C8 H8A 119.5 . .
C7 C8 H8A 119.5 . .
C8 C9 C10 119.8(4) . .
C8 C9 H9A 120.1 . .
C10 C9 H9A 120.1 . .
C5 C10 C9 120.6(4) . .
C5 C10 H10A 119.7 . .
C9 C10 H10A 119.7 . .
Si1 C11 H11A 109.5 . .
Si1 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
Si1 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C13 C12 C17 117.3(3) . .
C13 C12 C1 123.4(3) . .
C17 C12 C1 119.1(3) . .
C14 C13 C12 121.8(3) . .
C14 C13 H13A 119.1 . .
C12 C13 H13A 119.1 . .
C13 C14 C15 119.3(4) . .
C13 C14 H14A 120.4 . .
C15 C14 H14A 120.4 . .
C16 C15 C14 119.7(3) . .
C16 C15 C18 120.7(3) . .
C14 C15 C18 119.5(4) . .
C17 C16 C15 120.1(4) . .
C17 C16 H16A 120.0 . .
C15 C16 H16A 120.0 . .
C16 C17 C12 121.8(4) . .
C16 C17 H17A 119.1 . .
C12 C17 H17A 119.1 . .
N1 C18 C15 177.7(5) . .
C24 C19 C20 119.5(3) . .
C24 C19 N2 120.4(3) . .
C20 C19 N2 120.1(3) . .
C21 C20 C19 120.0(3) . .
C21 C20 H20A 120.0 . .
C19 C20 H20A 120.0 . .
C20 C21 C22 121.0(3) . .
C20 C21 H21A 119.5 . .
C22 C21 H21A 119.5 . .
C23 C22 C21 118.5(3) . .
C23 C22 C2 121.2(3) . .
C21 C22 C2 120.2(3) . .
C24 C23 C22 120.5(3) . .
C24 C23 H23A 119.7 . .
C22 C23 H23A 119.7 . .
C19 C24 C23 120.2(3) . .
C19 C24 H24A 119.9 . .
C23 C24 H24A 119.9 . .
C26 C25 C30 118.8(4) . .
C26 C25 N2 119.8(4) . .
C30 C25 N2 121.4(4) . .
C27 C26 C25 119.8(4) . .
C27 C26 H26A 120.1 . .
C25 C26 H26A 120.1 . .
C28 C27 C26 121.6(5) . .
C28 C27 H27A 119.2 . .
C26 C27 H27A 119.2 . .
C27 C28 C29 118.5(4) . .
C27 C28 H28A 120.7 . .
C29 C28 H28A 120.7 . .
C30 C29 C28 121.2(5) . .
C30 C29 H29A 119.4 . .
C28 C29 H29A 119.4 . .
C29 C30 C25 120.0(4) . .
C29 C30 H30A 120.0 . .
C25 C30 H30A 120.0 . .
C32 C31 C36 119.4(4) . .
C32 C31 N2 119.8(3) . .
C36 C31 N2 120.9(4) . .
C31 C32 C33 120.3(4) . .
C31 C32 H32A 119.8 . .
C33 C32 H32A 119.8 . .
C34 C33 C32 119.8(4) . .
C34 C33 H33A 120.1 . .
C32 C33 H33A 120.1 . .
C35 C34 C33 119.8(4) . .
C35 C34 H34A 120.1 . .
C33 C34 H34A 120.1 . .
C34 C35 C36 120.7(4) . .
C34 C35 H35A 119.6 . .
C36 C35 H35A 119.6 . .
C35 C36 C31 120.0(4) . .
C35 C36 H36A 120.0 . .
C31 C36 H36A 120.0 . .
C38 C37 C42 118.8(3) . .
C38 C37 N3 119.7(3) . .
C42 C37 N3 121.6(3) . .
C39 C38 C37 120.4(3) . .
C39 C38 H38A 119.8 . .
C37 C38 H38A 119.8 . .
C38 C39 C40 121.1(3) . .
C38 C39 H39A 119.5 . .
C40 C39 H39A 119.5 . .
C41 C40 C39 118.0(3) . .
C41 C40 C3 122.3(3) . .
C39 C40 C3 119.7(3) . .
C42 C41 C40 121.7(3) . .
C42 C41 H41A 119.2 . .
C40 C41 H41A 119.2 . .
C41 C42 C37 120.1(3) . .
C41 C42 H42A 120.0 . .
C37 C42 H42A 120.0 . .
C44 C43 C48 119.8(4) . .
C44 C43 N3 120.4(4) . .
C48 C43 N3 119.8(4) . .
C43 C44 C45 119.6(5) . .
C43 C44 H44A 120.2 . .
C45 C44 H44A 120.2 . .
C46 C45 C44 120.6(5) . .
C46 C45 H45A 119.7 . .
C44 C45 H45A 119.7 . .
C47 C46 C45 119.5(5) . .
C47 C46 H46A 120.2 . .
C45 C46 H46A 120.2 . .
C46 C47 C48 121.2(5) . .
C46 C47 H47A 119.4 . .
C48 C47 H47A 119.4 . .
C47 C48 C43 119.2(4) . .
C47 C48 H48A 120.4 . .
C43 C48 H48A 120.4 . .
C50 C49 C54 118.5(4) . .
C50 C49 N3 121.3(4) . .
C54 C49 N3 120.2(4) . .
C49 C50 C51 120.4(4) . .
C49 C50 H50A 119.8 . .
C51 C50 H50A 119.8 . .
C52 C51 C50 120.5(4) . .
C52 C51 H51A 119.7 . .
C50 C51 H51A 119.7 . .
C51 C52 C53 119.3(4) . .
C51 C52 H52A 120.4 . .
C53 C52 H52A 120.4 . .
C54 C53 C52 120.4(4) . .
C54 C53 H53A 119.8 . .
C52 C53 H53A 119.8 . .
C53 C54 C49 120.9(4) . .
C53 C54 H54A 119.5 . .
C49 C54 H54A 119.5 . .
C60 C55 C56 118.0(4) . .
C60 C55 C4 123.5(3) . .
C56 C55 C4 118.4(3) . .
C57 C56 C55 121.2(4) . .
C57 C56 H56A 119.4 . .
C55 C56 H56A 119.4 . .
C56 C57 C58 120.2(4) . .
C56 C57 H57A 119.9 . .
C58 C57 H57A 119.9 . .
C59 C58 C57 119.7(4) . .
C59 C58 C61 121.6(4) . .
C57 C58 C61 118.6(4) . .
C58 C59 C60 120.0(4) . .
C58 C59 H59A 120.0 . .
C60 C59 H59A 120.0 . .
C59 C60 C55 120.9(4) . .
C59 C60 H60A 119.6 . .
C55 C60 H60A 119.6 . .
N4 C61 C58 178.1(7) . .
C62 C62 Cl1 61.8(6) 3_667 .
C62 C62 Cl1 61.4(5) 3_667 3_667
Cl1 C62 Cl1 123.3(7) . 3_667
C62 C62 H62A 123.7 3_667 .
Cl1 C62 H62A 105.3 . .
Cl1 C62 H62A 105.3 3_667 .
C62 C62 H62B 129.1 3_667 .
Cl1 C62 H62B 107.5 . .
Cl1 C62 H62B 107.4 3_667 .
H62A C62 H62B 107.2 . .
C62 Cl1 C62 56.7(7) . 3_667
C25 N2 C31 120.2(3) . .
C25 N2 C19 120.3(3) . .
C31 N2 C19 119.3(3) . .
C49 N3 C37 122.0(3) . .
C49 N3 C43 119.3(3) . .
C37 N3 C43 118.7(3) . .
C5 Si1 C4 112.88(16) . .
C5 Si1 C11 109.71(18) . .
C4 Si1 C11 112.83(18) . .
C5 Si1 C1 111.27(17) . .
C4 Si1 C1 91.80(16) . .
C11 Si1 C1 117.42(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.366(5) .
C1 C12 1.471(5) .
C1 Si1 1.877(4) .
C2 C22 1.487(5) .
C2 C3 1.517(5) .
C3 C4 1.354(5) .
C3 C40 1.490(5) .
C4 C55 1.482(5) .
C4 Si1 1.869(4) .
C5 C10 1.387(5) .
C5 C6 1.393(5) .
C5 Si1 1.866(4) .
C6 C7 1.383(5) .
C6 H6A 0.9500 .
C7 C8 1.383(6) .
C7 H7A 0.9500 .
C8 C9 1.360(6) .
C8 H8A 0.9500 .
C9 C10 1.399(5) .
C9 H9A 0.9500 .
C10 H10A 0.9500 .
C11 Si1 1.876(4) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C13 1.394(5) .
C12 C17 1.406(5) .
C13 C14 1.379(5) .
C13 H13A 0.9500 .
C14 C15 1.404(5) .
C14 H14A 0.9500 .
C15 C16 1.387(5) .
C15 C18 1.448(5) .
C16 C17 1.364(5) .
C16 H16A 0.9500 .
C17 H17A 0.9500 .
C18 N1 1.139(5) .
C19 C24 1.387(5) .
C19 C20 1.393(5) .
C19 N2 1.430(5) .
C20 C21 1.379(5) .
C20 H20A 0.9500 .
C21 C22 1.398(5) .
C21 H21A 0.9500 .
C22 C23 1.393(5) .
C23 C24 1.391(5) .
C23 H23A 0.9500 .
C24 H24A 0.9500 .
C25 C26 1.390(5) .
C25 C30 1.394(5) .
C25 N2 1.415(5) .
C26 C27 1.392(6) .
C26 H26A 0.9500 .
C27 C28 1.364(7) .
C27 H27A 0.9500 .
C28 C29 1.386(7) .
C28 H28A 0.9500 .
C29 C30 1.382(6) .
C29 H29A 0.9500 .
C30 H30A 0.9500 .
C31 C32 1.375(5) .
C31 C36 1.381(5) .
C31 N2 1.425(5) .
C32 C33 1.396(6) .
C32 H32A 0.9500 .
C33 C34 1.372(6) .
C33 H33A 0.9500 .
C34 C35 1.372(7) .
C34 H34A 0.9500 .
C35 C36 1.379(6) .
C35 H35A 0.9500 .
C36 H36A 0.9500 .
C37 C38 1.394(5) .
C37 C42 1.402(5) .
C37 N3 1.420(4) .
C38 C39 1.388(5) .
C38 H38A 0.9500 .
C39 C40 1.395(5) .
C39 H39A 0.9500 .
C40 C41 1.392(5) .
C41 C42 1.380(5) .
C41 H41A 0.9500 .
C42 H42A 0.9500 .
C43 C44 1.377(5) .
C43 C48 1.389(6) .
C43 N3 1.432(5) .
C44 C45 1.386(6) .
C44 H44A 0.9500 .
C45 C46 1.369(7) .
C45 H45A 0.9500 .
C46 C47 1.365(7) .
C46 H46A 0.9500 .
C47 C48 1.377(6) .
C47 H47A 0.9500 .
C48 H48A 0.9500 .
C49 C50 1.386(5) .
C49 C54 1.396(5) .
C49 N3 1.415(5) .
C50 C51 1.393(6) .
C50 H50A 0.9500 .
C51 C52 1.382(6) .
C51 H51A 0.9500 .
C52 C53 1.383(6) .
C52 H52A 0.9500 .
C53 C54 1.379(5) .
C53 H53A 0.9500 .
C54 H54A 0.9500 .
C55 C60 1.392(5) .
C55 C56 1.395(5) .
C56 C57 1.373(6) .
C56 H56A 0.9500 .
C57 C58 1.387(6) .
C57 H57A 0.9500 .
C58 C59 1.379(6) .
C58 C61 1.452(6) .
C59 C60 1.390(5) .
C59 H59A 0.9500 .
C60 H60A 0.9500 .
C61 N4 1.134(6) .
C62 C62 1.58(2) 3_667
C62 Cl1 1.663(9) .
C62 Cl1 1.669(9) 3_667
C62 H62A 0.9599 .
C62 H62B 0.9601 .
Cl1 C62 1.669(9) 3_667
