#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:17:40 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302629 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/51/1575115.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_1575115
loop_
_publ_author_name
'Rychikhina, Ekaterina D.'
'Ivanova, Svetlana S.'
'Somov, Nikolay V.'
'Lazovskiy, Dmitry A.'
'Stuzhin, Pavel A.'
_publ_section_title
;
 Silicon(IV) tetraazachlorin - an unusual cycloaddition product from
 3,4-diphenyl-1H-pyrrole-2,5-diimine.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11822
_journal_page_last               11827
_journal_paper_doi               10.1039/d5dt01113b
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C104 H99 N10 O3 Si3'
_chemical_formula_weight         1621.20
_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_Int_Tables_number      14
_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     dual
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2023-6-14
_audit_creation_method           CifMake
_audit_update_record
;
2025-05-06 deposited with the CCDC.	2025-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.594(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3522(4)
_cell_length_b                   35.9188(6)
_cell_length_c                   16.5121(4)
_cell_measurement_reflns_used    50916
_cell_measurement_temperature    106(10)
_cell_measurement_theta_max      27.3110
_cell_measurement_theta_min      2.2910
_cell_volume                     8672.3(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    Mercury
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      106(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            155338
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.190
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.143
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_description       block
_exptl_crystal_F_000             3436
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.250
_refine_diff_density_max         1.783
_refine_diff_density_min         -1.829
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1061
_refine_ls_number_reflns         17717
_refine_ls_number_restraints     182
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1236
_refine_ls_R_factor_gt           0.1007
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[σ²(Fo²)+(0.1415P)²+26.5286P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2680
_refine_ls_wR_factor_ref         0.2891
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13541
_reflns_number_total             17717
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01113b2.cif
_cod_data_source_block           SiPzPh2
_cod_depositor_comments          'Adding full bibliography for 1575115.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1575115
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.41958(6) 0.60385(3) 0.70402(7) 0.0233(2) Uani 1 1 d . . . . .
Si2 Si 0.46268(7) 0.60506(3) 0.91564(7) 0.0271(2) Uani 1 1 d . . . . .
Si3 Si 0.4003(2) 0.60164(8) 0.49884(14) 0.1107(9) Uani 1 1 d D U . . .
O1 O 0.41906(17) 0.60650(7) 0.80616(17) 0.0258(5) Uani 1 1 d . . . . .
O2 O 0.40915(19) 0.60125(7) 0.59852(18) 0.0316(6) Uani 1 1 d . . . . .
O3 O 0.04649(19) 0.70029(8) 0.51439(19) 0.0367(6) Uani 1 1 d . . . . .
N1 N 0.5868(2) 0.54075(8) 0.7821(2) 0.0320(7) Uani 1 1 d . . . . .
N2 N 0.5484(2) 0.60603(8) 0.7555(2) 0.0253(6) Uani 1 1 d . . . . .
N3 N 0.5736(2) 0.67262(8) 0.7518(2) 0.0246(6) Uani 1 1 d . . . . .
N4 N 0.4137(2) 0.65687(8) 0.6952(2) 0.0241(6) Uani 1 1 d . . . . .
N5 N 0.2510(2) 0.66695(8) 0.6369(2) 0.0265(6) Uani 1 1 d . . . . .
N6 N 0.2860(2) 0.60150(8) 0.6518(2) 0.0267(6) Uani 1 1 d . . . . .
N7 N 0.2635(2) 0.53541(8) 0.6384(2) 0.0304(7) Uani 1 1 d . . . . .
N8 N 0.4241(2) 0.55078(8) 0.7113(2) 0.0275(6) Uani 1 1 d . . . . .
N9 N 0.0735(2) 0.63623(9) 0.5117(2) 0.0303(7) Uani 1 1 d . . . . .
N10 N 0.1095(2) 0.57934(9) 0.4765(2) 0.0304(7) Uani 1 1 d . . . . .
H10 H 0.115544 0.561098 0.443987 0.037 Uiso 1 1 calc R U . . .
C1 C 0.6020(2) 0.63726(10) 0.7703(2) 0.0260(7) Uani 1 1 d . . . . .
C2 C 0.6977(3) 0.62721(10) 0.8121(3) 0.0293(8) Uani 1 1 d . . . . .
C3 C 0.7019(3) 0.58948(11) 0.8222(3) 0.0333(8) Uani 1 1 d . . . . .
C4 C 0.6081(3) 0.57671(10) 0.7863(3) 0.0313(8) Uani 1 1 d . . . . .
C5 C 0.7746(2) 0.65400(10) 0.8416(3) 0.0290(8) Uani 1 1 d . . . . .
C6 C 0.7793(3) 0.68039(11) 0.7816(3) 0.0331(8) Uani 1 1 d . . . . .
H6 H 0.731821 0.681725 0.721387 0.040 Uiso 1 1 calc R U . . .
C7 C 0.8532(3) 0.70477(12) 0.8097(3) 0.0383(9) Uani 1 1 d . . . . .
H7 H 0.856706 0.722283 0.768242 0.046 Uiso 1 1 calc R U . . .
C8 C 0.9217(3) 0.70352(12) 0.8980(3) 0.0401(10) Uani 1 1 d . . . . .
H8 H 0.971765 0.720335 0.917390 0.048 Uiso 1 1 calc R U . . .
C9 C 0.9168(3) 0.67752(12) 0.9578(3) 0.0388(9) Uani 1 1 d . . . . .
H9 H 0.963530 0.676646 1.018464 0.047 Uiso 1 1 calc R U . . .
C10 C 0.8442(3) 0.65291(11) 0.9299(3) 0.0340(9) Uani 1 1 d . . . . .
H11 H 0.841888 0.635096 0.971314 0.041 Uiso 1 1 calc R U . . .
C11 C 0.7819(3) 0.56463(13) 0.8512(5) 0.0640(10) Uani 1 1 d . U . . .
C12 C 0.8486(3) 0.57235(13) 0.8234(5) 0.0660(10) Uani 1 1 d . U . . .
H12 H 0.844510 0.594291 0.789654 0.079 Uiso 1 1 calc R U . . .
C13 C 0.9218(4) 0.54783(14) 0.8450(5) 0.0730(10) Uani 1 1 d . U . . .
H13 H 0.967471 0.553074 0.826008 0.088 Uiso 1 1 calc R U . . .
C14 C 0.9275(4) 0.51628(15) 0.8936(6) 0.0790(10) Uani 1 1 d . U . . .
H14 H 0.977243 0.499624 0.908166 0.095 Uiso 1 1 calc R U . . .
C15 C 0.8612(4) 0.50839(15) 0.9219(6) 0.0781(11) Uani 1 1 d . U . . .
H15 H 0.865644 0.486394 0.955558 0.094 Uiso 1 1 calc R U . . .
C16 C 0.7886(3) 0.53251(13) 0.9010(5) 0.0705(10) Uani 1 1 d . U . . .
H16 H 0.743428 0.527185 0.920653 0.085 Uiso 1 1 calc R U . . .
C17 C 0.5021(3) 0.52899(10) 0.7462(3) 0.0287(8) Uani 1 1 d . . . . .
C18 C 0.4775(3) 0.48950(10) 0.7383(3) 0.0296(8) Uani 1 1 d . . . . .
C19 C 0.3842(3) 0.48833(10) 0.6978(3) 0.0310(8) Uani 1 1 d . . . . .
C20 C 0.3527(3) 0.52674(10) 0.6812(3) 0.0292(8) Uani 1 1 d . . . . .
C21 C 0.5443(3) 0.45871(10) 0.7708(3) 0.0325(8) Uani 1 1 d . . . . .
C22 C 0.6286(3) 0.46105(11) 0.7685(3) 0.0398(10) Uani 1 1 d . . . . .
H22 H 0.643795 0.483033 0.746161 0.048 Uiso 1 1 calc R U . . .
C23 C 0.6906(3) 0.43169(13) 0.7984(4) 0.0481(11) Uani 1 1 d . . . . .
H23 H 0.747764 0.433806 0.796678 0.058 Uiso 1 1 calc R U . . .
C24 C 0.6692(4) 0.39938(13) 0.8306(3) 0.0486(12) Uani 1 1 d . . . . .
H24 H 0.711229 0.379217 0.850408 0.058 Uiso 1 1 calc R U . . .
C25 C 0.5862(4) 0.39663(12) 0.8337(3) 0.0448(11) Uani 1 1 d . . . . .
H25 H 0.571369 0.374458 0.855614 0.054 Uiso 1 1 calc R U . . .
C26 C 0.5248(3) 0.42583(11) 0.8052(3) 0.0370(9) Uani 1 1 d . . . . .
H01E H 0.468669 0.423701 0.808862 0.044 Uiso 1 1 calc R U . . .
C27 C 0.3221(3) 0.45596(10) 0.6727(3) 0.0352(9) Uani 1 1 d . . . . .
C28 C 0.3335(4) 0.42663(12) 0.6242(4) 0.0524(12) Uani 1 1 d . . . . .
H28 H 0.379744 0.427960 0.604423 0.063 Uiso 1 1 calc R U . . .
C29 C 0.2781(5) 0.39538(14) 0.6042(4) 0.0668(16) Uani 1 1 d . . . . .
H29 H 0.286465 0.375491 0.570713 0.080 Uiso 1 1 calc R U . . .
C30 C 0.2115(4) 0.39312(14) 0.6326(4) 0.0608(16) Uani 1 1 d . . . . .
H30 H 0.173739 0.371642 0.618947 0.073 Uiso 1 1 calc R U . . .
C31 C 0.1991(3) 0.42189(14) 0.6808(4) 0.0567(14) Uani 1 1 d . . . . .
H31 H 0.152936 0.420204 0.700732 0.068 Uiso 1 1 calc R U . . .
C32 C 0.2540(3) 0.45354(12) 0.7006(3) 0.0443(10) Uani 1 1 d . . . . .
H32 H 0.244638 0.473514 0.733247 0.053 Uiso 1 1 calc R U . . .
C33 C 0.2347(3) 0.56967(10) 0.6260(2) 0.0278(8) Uani 1 1 d . . . . .
C34 C 0.1329(3) 0.57829(10) 0.5749(3) 0.0292(8) Uani 1 1 d . . . . .
C35 C 0.1304(2) 0.62073(10) 0.6018(2) 0.0268(7) Uani 1 1 d . . . . .
C36 C 0.2304(2) 0.63156(10) 0.6336(2) 0.0251(7) Uani 1 1 d . . . . .
C37 C 0.0712(3) 0.55243(10) 0.5950(3) 0.0316(8) Uani 1 1 d . . . . .
C38 C -0.0166(3) 0.54453(12) 0.5284(3) 0.0403(10) Uani 1 1 d . . . . .
H38 H -0.036242 0.553983 0.468820 0.048 Uiso 1 1 calc R U . . .
C39 C -0.0754(3) 0.52305(14) 0.5482(4) 0.0520(12) Uani 1 1 d . . . . .
H39 H -0.135293 0.517935 0.502268 0.062 Uiso 1 1 calc R U . . .
C40 C -0.0479(4) 0.50906(14) 0.6338(4) 0.0531(12) Uani 1 1 d . . . . .
H40 H -0.088367 0.494154 0.647069 0.064 Uiso 1 1 calc R U . . .
C41 C 0.0393(3) 0.51680(13) 0.7008(3) 0.0466(11) Uani 1 1 d . . . . .
H41 H 0.058385 0.507289 0.760183 0.056 Uiso 1 1 calc R U . . .
C42 C 0.0989(3) 0.53830(11) 0.6817(3) 0.0348(9) Uani 1 1 d . . . . .
H42 H 0.158692 0.543379 0.727856 0.042 Uiso 1 1 calc R U . . .
C43 C 0.0961(3) 0.62748(10) 0.6717(3) 0.0288(8) Uani 1 1 d . . . . .
C44 C 0.1570(3) 0.62712(11) 0.7635(3) 0.0336(8) Uani 1 1 d . . . . .
H44 H 0.220788 0.625304 0.781812 0.040 Uiso 1 1 calc R U . . .
C45 C 0.1250(3) 0.62940(12) 0.8287(3) 0.0397(10) Uani 1 1 d . . . . .
H45 H 0.166855 0.628638 0.891238 0.048 Uiso 1 1 calc R U . . .
C46 C 0.0317(3) 0.63280(12) 0.8020(3) 0.0436(10) Uani 1 1 d . . . . .
H46 H 0.009515 0.635000 0.846081 0.052 Uiso 1 1 calc R U . . .
C47 C -0.0285(3) 0.63294(14) 0.7107(4) 0.0500(12) Uani 1 1 d . . . . .
H47 H -0.092412 0.634812 0.692108 0.060 Uiso 1 1 calc R U . . .
C48 C 0.0032(3) 0.63040(13) 0.6462(3) 0.0422(10) Uani 1 1 d . . . . .
H48 H -0.038961 0.630652 0.583700 0.051 Uiso 1 1 calc R U . . .
C49 C 0.0791(3) 0.61197(10) 0.4490(3) 0.0301(8) Uani 1 1 d . . . . .
C50 C 0.0551(2) 0.67244(10) 0.4765(3) 0.0298(8) Uani 1 1 d . . . . .
C51 C 0.0427(2) 0.66871(11) 0.3808(3) 0.0305(8) Uani 1 1 d . . . . .
C52 C 0.0548(3) 0.63258(11) 0.3642(3) 0.0316(8) Uani 1 1 d . . . . .
C54 C 0.0236(3) 0.70114(11) 0.3203(3) 0.0330(8) Uani 1 1 d . . . . .
C55 C 0.0773(3) 0.73321(11) 0.3514(3) 0.0358(9) Uani 1 1 d . . . . .
H55 H 0.121353 0.735028 0.413003 0.043 Uiso 1 1 calc R U . . .
C56 C 0.0662(3) 0.76241(12) 0.2920(3) 0.0441(10) Uani 1 1 d . . . . .
H56 H 0.104150 0.783798 0.312655 0.053 Uiso 1 1 calc R U . . .
C57 C 0.0004(4) 0.76039(12) 0.2038(3) 0.0467(11) Uani 1 1 d . . . . .
H57 H -0.006550 0.780342 0.163414 0.056 Uiso 1 1 calc R U . . .
C58 C -0.0558(3) 0.72947(13) 0.1730(3) 0.0464(11) Uani 1 1 d . . . . .
H58 H -0.102326 0.728548 0.112274 0.056 Uiso 1 1 calc R U . . .
C59 C -0.0441(3) 0.69998(12) 0.2309(3) 0.0394(9) Uani 1 1 d . . . . .
H59 H -0.082479 0.678736 0.209655 0.047 Uiso 1 1 calc R U . . .
C60 C 0.0486(3) 0.61540(11) 0.2803(3) 0.0339(8) Uani 1 1 d . . . . .
C61 C 0.0860(3) 0.63262(12) 0.2289(3) 0.0396(9) Uani 1 1 d . . . . .
H61 H 0.119450 0.655129 0.249607 0.048 Uiso 1 1 calc R U . . .
C62 C 0.0745(4) 0.61704(13) 0.1474(3) 0.0479(11) Uani 1 1 d . . . . .
H62 H 0.102864 0.628248 0.114332 0.057 Uiso 1 1 calc R U . . .
C63 C 0.0219(5) 0.58524(14) 0.1142(4) 0.0633(16) Uani 1 1 d . . . . .
H63 H 0.011715 0.575302 0.057111 0.076 Uiso 1 1 calc R U . . .
C64 C -0.0158(5) 0.56798(15) 0.1653(4) 0.0683(17) Uani 1 1 d . . . . .
H64 H -0.052584 0.546364 0.142702 0.082 Uiso 1 1 calc R U . . .
C65 C 0.0000(4) 0.58226(13) 0.2489(3) 0.0533(13) Uani 1 1 d . . . . .
H65 H -0.022311 0.569403 0.285185 0.064 Uiso 1 1 calc R U . . .
C66 C 0.4862(2) 0.68096(9) 0.7153(2) 0.0241(7) Uani 1 1 d . . . . .
C67 C 0.4527(2) 0.71906(9) 0.6937(2) 0.0253(7) Uani 1 1 d . . . . .
C68 C 0.3602(2) 0.71762(9) 0.6614(2) 0.0256(7) Uani 1 1 d . . . . .
C69 C 0.3373(2) 0.67844(9) 0.6638(2) 0.0244(7) Uani 1 1 d . . . . .
C70 C 0.2924(2) 0.74792(10) 0.6228(3) 0.0271(7) Uani 1 1 d . . . . .
C71 C 0.3055(3) 0.77468(10) 0.5683(3) 0.0308(8) Uani 1 1 d . . . . .
H71 H 0.357548 0.773289 0.557090 0.037 Uiso 1 1 calc R U . . .
C72 C 0.2428(3) 0.80326(10) 0.5304(3) 0.0329(8) Uani 1 1 d . . . . .
H72 H 0.252194 0.821322 0.493412 0.039 Uiso 1 1 calc R U . . .
C73 C 0.1667(3) 0.80572(11) 0.5460(3) 0.0348(9) Uani 1 1 d . . . . .
H73 H 0.123893 0.825322 0.519591 0.042 Uiso 1 1 calc R U . . .
C74 C 0.1531(3) 0.77950(11) 0.6001(3) 0.0398(10) Uani 1 1 d . . . . .
H74 H 0.100934 0.781160 0.611101 0.048 Uiso 1 1 calc R U . . .
C75 C 0.2155(3) 0.75073(11) 0.6385(3) 0.0351(9) Uani 1 1 d . . . . .
H75 H 0.205785 0.732854 0.675736 0.042 Uiso 1 1 calc R U . . .
C76 C 0.5128(2) 0.75181(10) 0.7090(2) 0.0284(8) Uani 1 1 d . . . . .
C77 C 0.5812(3) 0.75154(11) 0.6803(3) 0.0343(9) Uani 1 1 d . . . . .
H77 H 0.589687 0.730165 0.650967 0.041 Uiso 1 1 calc R U . . .
C78 C 0.6370(3) 0.78263(13) 0.6945(3) 0.0457(11) Uani 1 1 d . . . . .
H78 H 0.683160 0.782622 0.674486 0.055 Uiso 1 1 calc R U . . .
C79 C 0.6247(4) 0.81370(13) 0.7383(3) 0.0514(13) Uani 1 1 d . . . . .
H79 H 0.663049 0.834832 0.748616 0.062 Uiso 1 1 calc R U . . .
C80 C 0.5572(4) 0.81402(12) 0.7670(3) 0.0496(12) Uani 1 1 d . . . . .
H80 H 0.549123 0.835401 0.796488 0.060 Uiso 1 1 calc R U . . .
C81 C 0.5015(3) 0.78335(11) 0.7528(3) 0.0390(9) Uani 1 1 d . . . . .
H81 H 0.455310 0.783663 0.772853 0.047 Uiso 1 1 calc R U . . .
C82 C 0.6825(5) 0.74823(18) 0.9691(5) 0.093(2) Uani 1 1 d D U . . .
H82 H 0.639186 0.729115 0.960396 0.111 Uiso 1 1 calc R U . . .
C83 C 0.6942(6) 0.7782(2) 1.0275(6) 0.123(2) Uani 1 1 d D U . . .
H83 H 0.653795 0.780830 1.054232 0.147 Uiso 1 1 calc R U . . .
C84 C 0.7639(6) 0.8044(2) 1.0473(6) 0.124(3) Uani 1 1 d D U . . .
H84 H 0.773331 0.823403 1.090599 0.149 Uiso 1 1 calc R U . . .
C85 C 0.8196(5) 0.80248(17) 1.0035(4) 0.0929(18) Uani 1 1 d D U . . .
H85 H 0.867578 0.819946 1.017209 0.111 Uiso 1 1 calc R U . . .
C86 C 0.8039(4) 0.77466(14) 0.9395(4) 0.0735(14) Uani 1 1 d D U . . .
H86 H 0.838541 0.774066 0.906262 0.088 Uiso 1 1 calc R U . . .
C87 C 0.7373(3) 0.74771(14) 0.9242(4) 0.0637(12) Uani 1 1 d D U . . .
H87 H 0.728973 0.728380 0.881975 0.076 Uiso 1 1 calc R U . . .
C88 C 0.5900(3) 0.61307(12) 0.9689(3) 0.0353(9) Uani 1 1 d . . . . .
H88A H 0.619022 0.591005 0.956581 0.042 Uiso 1 1 calc R U . . .
H88B H 0.602120 0.634605 0.938350 0.042 Uiso 1 1 calc R U . . .
C89 C 0.6367(3) 0.62030(15) 1.0707(3) 0.0450(11) Uani 1 1 d . . . . .
H89A H 0.605200 0.641059 1.084554 0.054 Uiso 1 1 calc R U . . .
H89B H 0.630893 0.597860 1.102545 0.054 Uiso 1 1 calc R U . . .
C90 C 0.7376(3) 0.62994(19) 1.1061(3) 0.0604(14) Uani 1 1 d . . . . .
H90A H 0.770089 0.608758 1.096516 0.091 Uiso 1 1 calc R U . . .
H90B H 0.763764 0.635556 1.170937 0.091 Uiso 1 1 calc R U . . .
H90C H 0.743974 0.651708 1.073554 0.091 Uiso 1 1 calc R U . . .
C91 C 0.4019(3) 0.64167(11) 0.9503(3) 0.0333(8) Uani 1 1 d . . . . .
H91A H 0.343293 0.631013 0.943467 0.040 Uiso 1 1 calc R U . . .
H91B H 0.439441 0.647059 1.015408 0.040 Uiso 1 1 calc R U . . .
C92 C 0.3811(3) 0.67874(11) 0.8984(3) 0.0362(9) Uani 1 1 d . . . . .
H92A H 0.350626 0.673515 0.832615 0.043 Uiso 1 1 calc R U . . .
H92B H 0.338030 0.693268 0.913116 0.043 Uiso 1 1 calc R U . . .
C93 C 0.4656(3) 0.70196(13) 0.9204(3) 0.0474(11) Uani 1 1 d . . . . .
H93A H 0.508539 0.687822 0.905748 0.071 Uiso 1 1 calc R U . . .
H93B H 0.494826 0.708149 0.985054 0.071 Uiso 1 1 calc R U . . .
H93C H 0.448333 0.724940 0.884667 0.071 Uiso 1 1 calc R U . . .
C94 C 0.4410(3) 0.55791(11) 0.9515(3) 0.0360(9) Uani 1 1 d . . . . .
H94A H 0.474799 0.539155 0.934277 0.043 Uiso 1 1 calc R U . . .
H94B H 0.466712 0.557616 1.018325 0.043 Uiso 1 1 calc R U . . .
C95 C 0.3416(3) 0.54611(13) 0.9120(4) 0.0498(12) Uani 1 1 d . . . . .
H95A H 0.315331 0.546457 0.845058 0.060 Uiso 1 1 calc R U . . .
H95B H 0.307578 0.564500 0.929857 0.060 Uiso 1 1 calc R U . . .
C96 C 0.3275(4) 0.50735(16) 0.9423(4) 0.0674(16) Uani 1 1 d . . . . .
H96A H 0.261984 0.501768 0.915605 0.101 Uiso 1 1 calc R U . . .
H96B H 0.353262 0.506717 1.008453 0.101 Uiso 1 1 calc R U . . .
H96C H 0.358349 0.488764 0.922120 0.101 Uiso 1 1 calc R U . . .
C97 C 0.3557(14) 0.6506(2) 0.4719(10) 0.1112(11) Uani 0.465(10) 1 d D U P A 1
H97A H 0.292086 0.650882 0.464181 0.133 Uiso 0.465(10) 1 calc R U P A 1
H97B H 0.392575 0.666538 0.524718 0.133 Uiso 0.465(10) 1 calc R U P A 1
C98 C 0.3562(13) 0.6684(3) 0.3871(10) 0.1112(11) Uani 0.465(10) 1 d D U P A 1
H98A H 0.420189 0.671148 0.396713 0.133 Uiso 0.465(10) 1 calc R U P A 1
H98B H 0.324055 0.651782 0.334458 0.133 Uiso 0.465(10) 1 calc R U P A 1
C298 C 0.3497(12) 0.6765(3) 0.4404(8) 0.1112(11) Uani 0.535(10) 1 d D U P A 2
H39A H 0.417144 0.678201 0.467327 0.133 Uiso 0.535(10) 1 calc R U P A 2
H39B H 0.331872 0.682631 0.488799 0.133 Uiso 0.535(10) 1 calc R U P A 2
C297 C 0.3226(9) 0.6357(3) 0.4124(8) 0.1112(11) Uani 0.535(10) 1 d D U P A 2
H49A H 0.324105 0.631003 0.353947 0.133 Uiso 0.535(10) 1 calc R U P A 2
H49B H 0.259167 0.631646 0.403134 0.133 Uiso 0.535(10) 1 calc R U P A 2
C99 C 0.3095(7) 0.7068(2) 0.3666(6) 0.1112(11) Uani 1 1 d D U . . .
H99A H 0.305491 0.716190 0.309229 0.167 Uiso 1 1 calc R U . A 1
H99B H 0.345441 0.724148 0.415495 0.167 Uiso 1 1 calc R U . A 1
H99C H 0.247900 0.704488 0.362083 0.167 Uiso 1 1 calc R U . A 1
C100 C 0.3177(6) 0.56339(19) 0.4353(10) 0.1112(11) Uani 0.551(10) 1 d D U P A 1
H50E H 0.264636 0.564265 0.448997 0.133 Uiso 0.551(10) 1 calc R U P A 1
H50F H 0.294879 0.567274 0.369364 0.133 Uiso 0.551(10) 1 calc R U P A 1
C101 C 0.3640(6) 0.5250(2) 0.4617(9) 0.1112(11) Uani 0.551(10) 1 d D U P A 1
H60E H 0.418432 0.524536 0.450272 0.133 Uiso 0.551(10) 1 calc R U P A 1
H60F H 0.384822 0.520818 0.527303 0.133 Uiso 0.551(10) 1 calc R U P A 1
C200 C 0.3989(7) 0.55131(19) 0.4662(14) 0.1112(11) Uani 0.449(10) 1 d D U P A 2
H70A H 0.424285 0.549063 0.422091 0.133 Uiso 0.449(10) 1 calc R U P A 2
H70B H 0.437965 0.536580 0.520531 0.133 Uiso 0.449(10) 1 calc R U P A 2
C201 C 0.3010(7) 0.5357(2) 0.4242(14) 0.1112(11) Uani 0.449(10) 1 d D U P A 2
H80A H 0.264113 0.548364 0.365751 0.133 Uiso 0.449(10) 1 calc R U P A 2
H80B H 0.272827 0.541095 0.464945 0.133 Uiso 0.449(10) 1 calc R U P A 2
C102 C 0.2987(6) 0.49337(17) 0.4081(6) 0.1112(11) Uani 1 1 d D U . . .
H15A H 0.241660 0.504019 0.361979 0.167 Uiso 1 1 calc R U . A 1
H16B H 0.285459 0.477768 0.449425 0.167 Uiso 1 1 calc R U . A 1
H12C H 0.327495 0.478196 0.378581 0.167 Uiso 1 1 calc R U . A 1
C103 C 0.5060(3) 0.5895(3) 0.4873(6) 0.1112(11) Uani 1 1 d D U . . .
H10A H 0.528586 0.564400 0.512045 0.133 Uiso 1 1 calc R U . B 1
H10B H 0.494618 0.590377 0.423183 0.133 Uiso 1 1 calc R U . B 1
C104 C 0.5738(6) 0.6199(2) 0.5435(8) 0.1112(11) Uani 0.748(9) 1 d D U P C 1
H10C H 0.556280 0.629341 0.589854 0.133 Uiso 0.748(9) 1 calc R U P C 1
H10D H 0.570626 0.640894 0.503413 0.133 Uiso 0.748(9) 1 calc R U P C 1
C105 C 0.6728(4) 0.6050(3) 0.5906(7) 0.1112(11) Uani 0.748(9) 1 d D U P C 1
H10G H 0.673119 0.580192 0.615473 0.167 Uiso 0.748(9) 1 calc DR U P C 1
H15E H 0.710611 0.621900 0.639794 0.167 Uiso 0.748(9) 1 calc R U P C 1
H15F H 0.697544 0.603462 0.546533 0.167 Uiso 0.748(9) 1 calc R U P C 1
C204 C 0.5993(11) 0.5843(10) 0.5705(10) 0.1112(11) Uani 0.252(9) 1 d D . P C 2
H71A H 0.625169 0.609021 0.595273 0.133 Uiso 0.252(9) 1 calc R U P C 2
H71B H 0.590521 0.570519 0.617957 0.133 Uiso 0.252(9) 1 calc R U P C 2
C205 C 0.6671(10) 0.5629(10) 0.5465(19) 0.1112(11) Uani 0.252(9) 1 d D . P C 2
H81A H 0.728237 0.573743 0.579320 0.167 Uiso 0.252(9) 1 calc R U P C 2
H81B H 0.647491 0.564631 0.481172 0.167 Uiso 0.252(9) 1 calc R U P C 2
H80C H 0.668661 0.536699 0.563701 0.167 Uiso 0.252(9) 1 calc R U P C 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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -19 19 0.0769
-14 33 -4 0.0910
18 -17 -19 0.1116
-17 -22 18 0.1477
-18 15 19 0.1334
-2 27 18 0.1325
20 10 -18 0.2042
-1 -23 -18 0.1329
9 45 1 0.2614
-20 -12 0 0.1892
19 14 2 0.2092
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Si1 O1 174.51(14) . . ?
O2 Si1 N2 92.52(14) . . ?
O1 Si1 N2 92.96(13) . . ?
O2 Si1 N4 89.90(13) . . ?
O1 Si1 N4 89.84(13) . . ?
N2 Si1 N4 90.08(13) . . ?
O2 Si1 N8 89.59(13) . . ?
O1 Si1 N8 90.61(13) . . ?
N2 Si1 N8 90.51(13) . . ?
N4 Si1 N8 179.24(15) . . ?
O2 Si1 N6 88.04(14) . . ?
O1 Si1 N6 86.48(13) . . ?
N2 Si1 N6 179.42(14) . . ?
N4 Si1 N6 90.06(13) . . ?
N8 Si1 N6 89.35(13) . . ?
O1 Si2 C94 109.22(17) . . ?
O1 Si2 C88 110.97(16) . . ?
C94 Si2 C88 108.39(19) . . ?
O1 Si2 C91 106.71(16) . . ?
C94 Si2 C91 109.50(18) . . ?
C88 Si2 C91 112.01(19) . . ?
O2 Si3 C103 116.3(3) . . ?
O2 Si3 C297 120.8(5) . . ?
C103 Si3 C297 114.5(7) . . ?
O2 Si3 C97 95.7(4) . . ?
C103 Si3 C97 118.2(7) . . ?
O2 Si3 C100 106.3(6) . . ?
C103 Si3 C100 103.7(5) . . ?
C97 Si3 C100 116.4(7) . . ?
O2 Si3 C200 105.8(7) . . ?
C103 Si3 C200 68.9(4) . . ?
C297 Si3 C200 119.4(7) . . ?
Si2 O1 Si1 156.01(17) . . ?
Si3 O2 Si1 176.2(2) . . ?
C17 N1 C4 122.4(3) . . ?
C4 N2 C1 105.6(3) . . ?
C4 N2 Si1 127.0(3) . . ?
C1 N2 Si1 127.4(2) . . ?
C66 N3 C1 121.0(3) . . ?
C69 N4 C66 106.1(3) . . ?
C69 N4 Si1 127.1(2) . . ?
C66 N4 Si1 126.6(2) . . ?
C36 N5 C69 121.7(3) . . ?
C36 N6 C33 109.8(3) . . ?
C36 N6 Si1 124.6(2) . . ?
C33 N6 Si1 125.5(2) . . ?
C33 N7 C20 122.3(3) . . ?
C20 N8 C17 106.0(3) . . ?
C20 N8 Si1 127.6(2) . . ?
C17 N8 Si1 126.4(2) . . ?
C49 N9 C50 110.3(3) . . ?
C49 N9 C35 107.1(3) . . ?
C50 N9 C35 134.0(3) . . ?
C49 N10 C34 106.2(3) . . ?
N3 C1 N2 127.2(3) . . ?
N3 C1 C2 122.4(3) . . ?
N2 C1 C2 110.4(3) . . ?
C3 C2 C1 107.0(3) . . ?
C3 C2 C5 128.0(3) . . ?
C1 C2 C5 125.0(3) . . ?
C2 C3 C4 106.1(3) . . ?
C2 C3 C11 129.1(4) . . ?
C4 C3 C11 124.3(4) . . ?
N1 C4 N2 126.9(4) . . ?
N1 C4 C3 122.2(3) . . ?
N2 C4 C3 110.9(3) . . ?
C10 C5 C6 118.9(4) . . ?
C10 C5 C2 120.1(3) . . ?
C6 C5 C2 121.0(4) . . ?
C7 C6 C5 120.3(4) . . ?
C8 C7 C6 120.2(4) . . ?
C7 C8 C9 119.6(4) . . ?
C10 C9 C8 120.5(4) . . ?
C9 C10 C5 120.6(4) . . ?
C12 C11 C16 119.7(4) . . ?
C12 C11 C3 119.0(5) . . ?
C16 C11 C3 121.2(4) . . ?
C11 C12 C13 120.0(5) . . ?
C14 C13 C12 119.9(5) . . ?
C13 C14 C15 120.5(5) . . ?
C16 C15 C14 120.1(6) . . ?
C15 C16 C11 119.9(5) . . ?
N1 C17 N8 126.7(3) . . ?
N1 C17 C18 123.1(3) . . ?
N8 C17 C18 110.2(3) . . ?
C19 C18 C17 106.0(3) . . ?
C19 C18 C21 129.6(3) . . ?
C17 C18 C21 124.4(4) . . ?
C18 C19 C20 106.7(3) . . ?
C18 C19 C27 129.8(3) . . ?
C20 C19 C27 123.6(4) . . ?
N7 C20 N8 126.9(3) . . ?
N7 C20 C19 121.9(3) . . ?
N8 C20 C19 111.2(3) . . ?
C22 C21 C26 117.8(4) . . ?
C22 C21 C18 121.5(3) . . ?
C26 C21 C18 120.7(4) . . ?
C23 C22 C21 121.0(4) . . ?
C24 C23 C22 120.1(4) . . ?
C25 C24 C23 119.7(4) . . ?
C26 C25 C24 120.5(4) . . ?
C25 C26 C21 120.9(4) . . ?
C32 C27 C28 118.7(4) . . ?
C32 C27 C19 120.7(4) . . ?
C28 C27 C19 120.5(4) . . ?
C27 C28 C29 120.7(5) . . ?
C30 C29 C28 120.1(5) . . ?
C29 C30 C31 120.1(5) . . ?
C30 C31 C32 120.1(5) . . ?
C27 C32 C31 120.2(5) . . ?
N7 C33 N6 127.7(3) . . ?
N7 C33 C34 120.6(3) . . ?
N6 C33 C34 111.6(3) . . ?
N10 C34 C37 112.5(3) . . ?
N10 C34 C33 106.9(3) . . ?
C37 C34 C33 115.1(3) . . ?
N10 C34 C35 104.6(3) . . ?
C37 C34 C35 115.1(3) . . ?
C33 C34 C35 101.4(3) . . ?
N9 C35 C43 115.5(3) . . ?
N9 C35 C36 110.3(3) . . ?
C43 C35 C36 113.7(3) . . ?
N9 C35 C34 99.5(3) . . ?
C43 C35 C34 115.5(3) . . ?
C36 C35 C34 100.5(3) . . ?
N5 C36 N6 128.9(3) . . ?
N5 C36 C35 118.6(3) . . ?
N6 C36 C35 112.5(3) . . ?
C42 C37 C38 119.0(4) . . ?
C42 C37 C34 120.5(3) . . ?
C38 C37 C34 120.4(4) . . ?
C39 C38 C37 120.5(4) . . ?
C40 C39 C38 120.4(4) . . ?
C39 C40 C41 119.6(4) . . ?
C42 C41 C40 120.5(4) . . ?
C41 C42 C37 120.0(4) . . ?
C48 C43 C44 119.0(4) . . ?
C48 C43 C35 120.7(4) . . ?
C44 C43 C35 120.1(3) . . ?
C43 C44 C45 120.5(4) . . ?
C46 C45 C44 119.9(4) . . ?
C47 C46 C45 119.3(4) . . ?
C48 C47 C46 120.7(4) . . ?
C47 C48 C43 120.6(4) . . ?
N10 C49 N9 117.3(3) . . ?
N10 C49 C52 134.1(4) . . ?
N9 C49 C52 108.3(3) . . ?
O3 C50 N9 126.9(4) . . ?
O3 C50 C51 128.2(3) . . ?
N9 C50 C51 104.8(3) . . ?
C52 C51 C54 128.6(4) . . ?
C52 C51 C50 109.4(3) . . ?
C54 C51 C50 121.9(3) . . ?
C51 C52 C49 106.9(3) . . ?
C51 C52 C60 129.2(4) . . ?
C49 C52 C60 123.9(3) . . ?
C59 C54 C55 118.9(4) . . ?
C59 C54 C51 121.4(4) . . ?
C55 C54 C51 119.6(4) . . ?
C56 C55 C54 120.0(4) . . ?
C57 C56 C55 120.1(4) . . ?
C56 C57 C58 120.5(4) . . ?
C59 C58 C57 119.8(4) . . ?
C58 C59 C54 120.6(4) . . ?
C61 C60 C65 118.9(4) . . ?
C61 C60 C52 121.4(4) . . ?
C65 C60 C52 119.5(4) . . ?
C62 C61 C60 120.3(4) . . ?
C63 C62 C61 120.4(4) . . ?
C62 C63 C64 119.4(5) . . ?
C65 C64 C63 120.2(5) . . ?
C64 C65 C60 120.6(5) . . ?
N3 C66 N4 127.4(3) . . ?
N3 C66 C67 122.6(3) . . ?
N4 C66 C67 109.9(3) . . ?
C68 C67 C66 106.9(3) . . ?
C68 C67 C76 129.3(3) . . ?
C66 C67 C76 123.7(3) . . ?
C67 C68 C69 106.2(3) . . ?
C67 C68 C70 128.9(3) . . ?
C69 C68 C70 124.7(3) . . ?
N5 C69 N4 127.0(3) . . ?
N5 C69 C68 122.1(3) . . ?
N4 C69 C68 110.9(3) . . ?
C75 C70 C71 118.7(3) . . ?
C75 C70 C68 122.5(3) . . ?
C71 C70 C68 118.8(3) . . ?
C72 C71 C70 120.3(3) . . ?
C73 C72 C71 120.6(4) . . ?
C72 C73 C74 119.7(4) . . ?
C73 C74 C75 120.2(4) . . ?
C74 C75 C70 120.5(4) . . ?
C77 C76 C81 119.5(4) . . ?
C77 C76 C67 120.5(3) . . ?
C81 C76 C67 120.0(4) . . ?
C78 C77 C76 120.0(4) . . ?
C79 C78 C77 119.6(5) . . ?
C80 C79 C78 120.5(4) . . ?
C81 C80 C79 120.2(4) . . ?
C80 C81 C76 120.2(4) . . ?
C87 C82 C83 117.0(6) . . ?
C84 C83 C82 121.6(7) . . ?
C85 C84 C83 119.9(7) . . ?
C86 C85 C84 119.2(7) . . ?
C85 C86 C87 120.0(6) . . ?
C86 C87 C82 122.0(6) . . ?
C89 C88 Si2 116.3(3) . . ?
C90 C89 C88 112.5(4) . . ?
C92 C91 Si2 116.8(3) . . ?
C93 C92 C91 113.2(4) . . ?
C95 C94 Si2 115.7(3) . . ?
C94 C95 C96 113.7(4) . . ?
C98 C97 Si3 116.3(7) . . ?
C99 C98 C97 111.5(2) . . ?
C297 C298 C99 118.0(8) . . ?
C298 C297 Si3 112.7(5) . . ?
C101 C100 Si3 110.9(5) . . ?
C102 C101 C100 111.8(2) . . ?
C201 C200 Si3 110.9(5) . . ?
C200 C201 C102 112.2(2) . . ?
C104 C103 Si3 102.8(5) . . ?
C204 C103 Si3 121.9(9) . . ?
C103 C104 C105 111.7(2) . . ?
C205 C204 C103 111.8(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O2 1.675(3) . ?
Si1 O1 1.693(3) . ?
Si1 N2 1.887(3) . ?
Si1 N4 1.909(3) . ?
Si1 N8 1.910(3) . ?
Si1 N6 1.958(3) . ?
Si2 O1 1.620(3) . ?
Si2 C94 1.879(4) . ?
Si2 C88 1.885(4) . ?
Si2 C91 1.885(4) . ?
Si3 O2 1.586(3) . ?
Si3 C103 1.873(2) . ?
Si3 C297 1.878(2) . ?
Si3 C97 1.881(2) . ?
Si3 C100 1.883(2) . ?
Si3 C200 1.884(2) . ?
O3 C50 1.221(5) . ?
N1 C17 1.309(5) . ?
N1 C4 1.332(5) . ?
N2 C4 1.370(5) . ?
N2 C1 1.376(5) . ?
N3 C66 1.313(5) . ?
N3 C1 1.340(4) . ?
N4 C69 1.360(4) . ?
N4 C66 1.383(4) . ?
N5 C36 1.310(5) . ?
N5 C69 1.340(5) . ?
N6 C36 1.356(4) . ?
N6 C33 1.369(5) . ?
N7 C33 1.301(5) . ?
N7 C20 1.342(5) . ?
N8 C20 1.355(5) . ?
N8 C17 1.383(5) . ?
N9 C49 1.387(5) . ?
N9 C50 1.401(5) . ?
N9 C35 1.466(5) . ?
N10 C49 1.275(5) . ?
N10 C34 1.495(5) . ?
C1 C2 1.446(5) . ?
C2 C3 1.363(5) . ?
C2 C5 1.482(5) . ?
C3 C4 1.449(5) . ?
C3 C11 1.475(6) . ?
C5 C10 1.392(6) . ?
C5 C6 1.397(5) . ?
C6 C7 1.394(6) . ?
C7 C8 1.385(6) . ?
C8 C9 1.389(6) . ?
C9 C10 1.382(6) . ?
C11 C12 1.388(7) . ?
C11 C16 1.392(8) . ?
C12 C13 1.397(6) . ?
C13 C14 1.368(9) . ?
C14 C15 1.388(9) . ?
C15 C16 1.382(7) . ?
C17 C18 1.464(5) . ?
C18 C19 1.365(6) . ?
C18 C21 1.476(5) . ?
C19 C20 1.455(5) . ?
C19 C27 1.475(5) . ?
C21 C22 1.399(6) . ?
C21 C26 1.407(5) . ?
C22 C23 1.391(6) . ?
C23 C24 1.386(7) . ?
C24 C25 1.384(7) . ?
C25 C26 1.381(6) . ?
C27 C32 1.386(6) . ?
C27 C28 1.386(6) . ?
C28 C29 1.386(7) . ?
C29 C30 1.368(9) . ?
C30 C31 1.374(8) . ?
C31 C32 1.394(7) . ?
C33 C34 1.523(5) . ?
C34 C37 1.512(5) . ?
C34 C35 1.593(5) . ?
C35 C43 1.511(5) . ?
C35 C36 1.527(5) . ?
C37 C42 1.390(6) . ?
C37 C38 1.392(6) . ?
C38 C39 1.382(6) . ?
C39 C40 1.372(7) . ?
C40 C41 1.387(7) . ?
C41 C42 1.386(6) . ?
C43 C48 1.386(6) . ?
C43 C44 1.391(6) . ?
C44 C45 1.394(6) . ?
C45 C46 1.391(6) . ?
C46 C47 1.384(7) . ?
C47 C48 1.381(7) . ?
C49 C52 1.473(5) . ?
C50 C51 1.507(5) . ?
C51 C52 1.359(5) . ?
C51 C54 1.475(5) . ?
C52 C60 1.479(6) . ?
C54 C59 1.393(6) . ?
C54 C55 1.400(6) . ?
C55 C56 1.391(6) . ?
C56 C57 1.372(7) . ?
C57 C58 1.385(7) . ?
C58 C59 1.382(6) . ?
C60 C61 1.393(6) . ?
C60 C65 1.396(6) . ?
C61 C62 1.390(7) . ?
C62 C63 1.387(8) . ?
C63 C64 1.395(8) . ?
C64 C65 1.383(7) . ?
C66 C67 1.458(5) . ?
C67 C68 1.361(5) . ?
C67 C76 1.481(5) . ?
C68 C69 1.462(5) . ?
C68 C70 1.479(5) . ?
C70 C75 1.396(5) . ?
C70 C71 1.398(5) . ?
C71 C72 1.386(5) . ?
C72 C73 1.381(6) . ?
C73 C74 1.384(6) . ?
C74 C75 1.390(6) . ?
C76 C77 1.397(6) . ?
C76 C81 1.401(6) . ?
C77 C78 1.394(6) . ?
C78 C79 1.393(7) . ?
C79 C80 1.382(8) . ?
C80 C81 1.381(6) . ?
C82 C87 1.395(2) . ?
C82 C83 1.400(2) . ?
C83 C84 1.398(2) . ?
C84 C85 1.395(2) . ?
C85 C86 1.392(2) . ?
C86 C87 1.392(2) . ?
C88 C89 1.526(6) . ?
C89 C90 1.523(6) . ?
C91 C92 1.536(6) . ?
C92 C93 1.513(6) . ?
C94 C95 1.516(6) . ?
C95 C96 1.531(7) . ?
C97 C98 1.542(2) . ?
C98 C99 1.539(2) . ?
C298 C297 1.540(2) . ?
C298 C99 1.543(2) . ?
C100 C101 1.541(2) . ?
C101 C102 1.538(2) . ?
C200 C201 1.538(2) . ?
C201 C102 1.541(2) . ?
C103 C104 1.537(2) . ?
C103 C204 1.541(2) . ?
C104 C105 1.544(2) . ?
C204 C205 1.540(2) . ?
