#------------------------------------------------------------------------------
#$Date: 2022-03-05 00:23:23 +0200 (Sat, 05 Mar 2022) $
#$Revision: 273415 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/85/7158509.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_7158509
loop_
_publ_author_name
'He, Xuefeng'
'Buchotte, Marie'
'Guillot, Régis'
'Deloisy, Sandrine'
'Aitken, David J.'
_publ_section_title
;
 A case study of the MAC (masked acyl cyanide) oxyhomologation of
 N,N-dibenzyl-L-phenylalaninal with anti
 diastereoselectivity: preparation of
 (2S,3S)-allophenylnorstatin esters.
;
_journal_issue                   8
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              1769
_journal_page_last               1781
_journal_paper_doi               10.1039/d1ob02411f
_journal_volume                  20
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C41 H45 N O3 Si'
_chemical_formula_sum            'C41 H45 N O3 Si'
_chemical_formula_weight         627.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-06-07 deposited with the CCDC.	2022-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.0600(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8331(4)
_cell_length_b                   24.5894(10)
_cell_length_c                   13.8643(5)
_cell_measurement_reflns_used    9807
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      66.84
_cell_measurement_theta_min      3.33
_cell_volume                     3530.7(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker VENTURE PHOTON100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            53535
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.836
_diffrn_reflns_theta_max         66.836
_diffrn_reflns_theta_min         3.334
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_T_max  0.9528
_exptl_absorpt_correction_T_min  0.8563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker APEX3'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details
;
 Flack x determined using 5632 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.052(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     837
_refine_ls_number_reflns         12440
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0308
_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)+(0.0434P)²+0.8374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0793
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                12132
_reflns_number_total             12440
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ob02411f2.cif
_cod_data_source_block           RX
_cod_depositor_comments          'Adding full bibliography for 7158509.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7158509
_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   0.869
_shelx_estimated_absorpt_t_max   0.920
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C1 C 0.4239(2) 0.34953(10) 0.69643(18) 0.0213(5) Uani 1 1 d . . . . .
C01I C 1.0979(2) 0.34165(11) 0.22095(18) 0.0220(5) Uani 1 1 d . . . . .
H01I H 1.042742 0.354849 0.257776 0.026 Uiso 1 1 calc R U . . .
C2 C 0.3331(3) 0.33242(11) 0.74366(19) 0.0268(6) Uani 1 1 d . . . . .
H2 H 0.243738 0.336104 0.709247 0.032 Uiso 1 1 calc R U . . .
C3 C 0.3710(3) 0.31005(12) 0.8403(2) 0.0362(7) Uani 1 1 d . . . . .
H3 H 0.307868 0.298629 0.871189 0.043 Uiso 1 1 calc R U . . .
C4 C 0.5011(3) 0.30453(12) 0.8911(2) 0.0412(8) Uani 1 1 d . . . . .
H4 H 0.527204 0.289658 0.957203 0.049 Uiso 1 1 calc R U . . .
C5 C 0.5928(3) 0.32054(12) 0.8459(2) 0.0351(7) Uani 1 1 d . . . . .
H5 H 0.681965 0.316351 0.880740 0.042 Uiso 1 1 calc R U . . .
C6 C 0.5552(3) 0.34282(11) 0.7495(2) 0.0271(6) Uani 1 1 d . . . . .
H6 H 0.619172 0.353677 0.719001 0.032 Uiso 1 1 calc R U . . .
C7 C 0.1939(2) 0.37448(10) 0.51189(17) 0.0170(5) Uani 1 1 d . . . . .
C8 C 0.1088(2) 0.41676(10) 0.46884(18) 0.0197(5) Uani 1 1 d . . . . .
H8 H 0.140135 0.453014 0.472194 0.024 Uiso 1 1 calc R U . . .
C9 C -0.0210(2) 0.40623(11) 0.42125(19) 0.0241(5) Uani 1 1 d . . . . .
H9 H -0.077301 0.435254 0.391803 0.029 Uiso 1 1 calc R U . . .
C10 C -0.0687(2) 0.35362(12) 0.41649(18) 0.0243(6) Uani 1 1 d . . . . .
H10 H -0.157525 0.346660 0.384390 0.029 Uiso 1 1 calc R U . . .
C11 C 0.0136(2) 0.31144(11) 0.45865(19) 0.0242(5) Uani 1 1 d . . . . .
H11 H -0.018595 0.275363 0.455924 0.029 Uiso 1 1 calc R U . . .
C12 C 0.1433(2) 0.32177(10) 0.50493(18) 0.0199(5) Uani 1 1 d . . . . .
H12 H 0.199257 0.292328 0.532627 0.024 Uiso 1 1 calc R U . . .
C13 C 0.4612(2) 0.37223(11) 0.47824(19) 0.0225(5) Uani 1 1 d . . . . .
C14 C 0.4242(3) 0.31602(13) 0.4310(2) 0.0343(7) Uani 1 1 d . . . . .
H14A H 0.473296 0.308465 0.383376 0.051 Uiso 1 1 calc R U . . .
H14B H 0.331574 0.315289 0.395272 0.051 Uiso 1 1 calc R U . . .
H14C H 0.443953 0.288329 0.484203 0.051 Uiso 1 1 calc R U . . .
C15 C 0.6085(2) 0.37585(12) 0.5229(2) 0.0301(6) Uani 1 1 d . . . . .
H15A H 0.639837 0.344309 0.566425 0.045 Uiso 1 1 calc R U . . .
H15B H 0.631050 0.409279 0.562711 0.045 Uiso 1 1 calc R U . . .
H15C H 0.648706 0.376285 0.468141 0.045 Uiso 1 1 calc R U . . .
C16 C 0.4182(3) 0.41612(14) 0.3960(2) 0.0351(7) Uani 1 1 d . . . . .
H16A H 0.448644 0.451797 0.424799 0.053 Uiso 1 1 calc R U . . .
H16B H 0.323744 0.416418 0.370053 0.053 Uiso 1 1 calc R U . . .
H16C H 0.454840 0.408097 0.340807 0.053 Uiso 1 1 calc R U . . .
C17 C 0.4232(2) 0.47868(10) 0.69185(17) 0.0155(5) Uani 1 1 d . . . . .
H17 H 0.511157 0.467024 0.733505 0.019 Uiso 1 1 calc R U . . .
C18 C 0.3261(2) 0.46434(10) 0.74741(18) 0.0199(5) Uani 1 1 d . . . . .
C19 C 0.3029(3) 0.45181(15) 0.9096(2) 0.0434(8) Uani 1 1 d . . . . .
H19A H 0.233985 0.479084 0.896643 0.065 Uiso 1 1 calc R U . . .
H19B H 0.353837 0.453298 0.980835 0.065 Uiso 1 1 calc R U . . .
H19C H 0.264789 0.415544 0.893972 0.065 Uiso 1 1 calc R U . . .
C20 C 0.4219(2) 0.54153(9) 0.67940(17) 0.0148(4) Uani 1 1 d . . . . .
H20 H 0.396874 0.556744 0.737886 0.018 Uiso 1 1 calc R U . . .
C21 C 0.3161(2) 0.55950(10) 0.58415(18) 0.0179(5) Uani 1 1 d . . . . .
H21A H 0.335784 0.544749 0.523862 0.022 Uiso 1 1 calc R U . . .
H21B H 0.232204 0.544217 0.585818 0.022 Uiso 1 1 calc R U . . .
C22 C 0.3052(2) 0.62052(10) 0.57552(17) 0.0184(5) Uani 1 1 d . . . . .
C23 C 0.3371(2) 0.64793(11) 0.49817(19) 0.0217(5) Uani 1 1 d . . . . .
H23 H 0.364563 0.627751 0.449743 0.026 Uiso 1 1 calc R U . . .
C24 C 0.3295(2) 0.70426(11) 0.4906(2) 0.0261(6) Uani 1 1 d . . . . .
H24 H 0.351758 0.722294 0.437379 0.031 Uiso 1 1 calc R U . . .
C25 C 0.2895(2) 0.73399(11) 0.5606(2) 0.0280(6) Uani 1 1 d . . . . .
H25 H 0.284616 0.772523 0.555983 0.034 Uiso 1 1 calc R U . . .
C26 C 0.2567(2) 0.70729(11) 0.6375(2) 0.0275(6) Uani 1 1 d . . . . .
H26 H 0.228280 0.727596 0.685258 0.033 Uiso 1 1 calc R U . . .
C27 C 0.2650(2) 0.65109(11) 0.64516(19) 0.0230(5) Uani 1 1 d . . . . .
H27 H 0.242866 0.633273 0.698613 0.028 Uiso 1 1 calc R U . . .
C28 C 0.6367(2) 0.56421(10) 0.78724(17) 0.0177(5) Uani 1 1 d . . . . .
H28A H 0.722618 0.577293 0.785807 0.021 Uiso 1 1 calc R U . . .
H28B H 0.646575 0.526209 0.811909 0.021 Uiso 1 1 calc R U . . .
C29 C 0.5899(2) 0.59904(10) 0.85943(17) 0.0173(5) Uani 1 1 d . . . . .
C30 C 0.5592(2) 0.65336(11) 0.83775(19) 0.0225(5) Uani 1 1 d . . . . .
H30 H 0.567014 0.668652 0.776880 0.027 Uiso 1 1 calc R U . . .
C31 C 0.5171(3) 0.68567(11) 0.9043(2) 0.0283(6) Uani 1 1 d . . . . .
H31 H 0.495441 0.722701 0.888469 0.034 Uiso 1 1 calc R U . . .
C32 C 0.5069(2) 0.66385(12) 0.9935(2) 0.0284(6) Uani 1 1 d . . . . .
H32 H 0.479093 0.686069 1.039196 0.034 Uiso 1 1 calc R U . . .
C33 C 0.5369(2) 0.60985(13) 1.01648(19) 0.0281(6) Uani 1 1 d . . . . .
H33 H 0.530028 0.594918 1.077906 0.034 Uiso 1 1 calc R U . . .
C34 C 0.5772(2) 0.57741(11) 0.94894(18) 0.0224(5) Uani 1 1 d . . . . .
H34 H 0.596179 0.540108 0.964110 0.027 Uiso 1 1 calc R U . . .
C35 C 0.6086(2) 0.54470(10) 0.61104(17) 0.0177(5) Uani 1 1 d . . . . .
H35A H 0.543087 0.541518 0.544320 0.021 Uiso 1 1 calc R U . . .
H35B H 0.644317 0.508021 0.631692 0.021 Uiso 1 1 calc R U . . .
C36 C 0.7157(2) 0.58229(10) 0.60300(17) 0.0178(5) Uani 1 1 d . . . . .
C37 C 0.8380(2) 0.56220(11) 0.60922(18) 0.0231(5) Uani 1 1 d . . . . .
H37 H 0.854310 0.524234 0.616615 0.028 Uiso 1 1 calc R U . . .
C38 C 0.9366(2) 0.59772(12) 0.6046(2) 0.0305(6) Uani 1 1 d . . . . .
H38 H 1.019966 0.583773 0.609320 0.037 Uiso 1 1 calc R U . . .
C39 C 0.9142(3) 0.65267(12) 0.5933(2) 0.0302(6) Uani 1 1 d . . . . .
H39 H 0.981883 0.676548 0.590240 0.036 Uiso 1 1 calc R U . . .
C40 C 0.7929(3) 0.67324(12) 0.5863(2) 0.0278(6) Uani 1 1 d . . . . .
H40 H 0.776930 0.711196 0.577954 0.033 Uiso 1 1 calc R U . . .
C41 C 0.6946(2) 0.63813(11) 0.59153(19) 0.0232(5) Uani 1 1 d . . . . .
H41 H 0.611709 0.652411 0.587228 0.028 Uiso 1 1 calc R U . . .
C42 C 1.2855(2) 0.61848(11) 0.19189(18) 0.0210(5) Uani 1 1 d . . . . .
C43 C 1.3581(2) 0.57239(11) 0.2324(2) 0.0257(6) Uani 1 1 d . . . . .
H43 H 1.319076 0.537472 0.220458 0.031 Uiso 1 1 calc R U . . .
C44 C 1.4870(3) 0.57697(13) 0.2900(2) 0.0314(6) Uani 1 1 d . . . . .
H44 H 1.534914 0.545263 0.316924 0.038 Uiso 1 1 calc R U . . .
C45 C 1.5452(2) 0.62741(13) 0.3081(2) 0.0318(6) Uani 1 1 d . . . . .
H45 H 1.633126 0.630366 0.347120 0.038 Uiso 1 1 calc R U . . .
C46 C 1.4759(3) 0.67338(12) 0.2695(2) 0.0286(6) Uani 1 1 d . . . . .
H46 H 1.515994 0.708085 0.281841 0.034 Uiso 1 1 calc R U . . .
C47 C 1.3467(2) 0.66912(11) 0.21215(19) 0.0252(6) Uani 1 1 d . . . . .
H47 H 1.299426 0.701160 0.186442 0.030 Uiso 1 1 calc R U . . .
C48 C 1.0079(2) 0.65003(10) 0.18112(18) 0.0200(5) Uani 1 1 d . . . . .
C49 C 0.8740(2) 0.65634(11) 0.1421(2) 0.0264(6) Uani 1 1 d . . . . .
H49 H 0.831280 0.642799 0.076599 0.032 Uiso 1 1 calc R U . . .
C50 C 0.8022(3) 0.68201(12) 0.1971(2) 0.0310(6) Uani 1 1 d . . . . .
H50 H 0.711508 0.685821 0.168808 0.037 Uiso 1 1 calc R U . . .
C51 C 0.8619(3) 0.70204(12) 0.2926(2) 0.0300(6) Uani 1 1 d . . . . .
H51 H 0.812754 0.719730 0.329973 0.036 Uiso 1 1 calc R U . . .
C52 C 0.9935(3) 0.69604(11) 0.3331(2) 0.0263(5) Uani 1 1 d . . . . .
H52 H 1.035221 0.709451 0.398833 0.032 Uiso 1 1 calc R U . . .
C53 C 1.0646(2) 0.67070(11) 0.2786(2) 0.0235(5) Uani 1 1 d . . . . .
H53 H 1.155245 0.667048 0.307937 0.028 Uiso 1 1 calc R U . . .
C54 C 1.0869(2) 0.63375(10) -0.01982(19) 0.0212(5) Uani 1 1 d . . . . .
C55 C 0.9458(3) 0.62566(12) -0.0823(2) 0.0289(6) Uani 1 1 d . . . . .
H55A H 0.936560 0.633431 -0.153357 0.043 Uiso 1 1 calc R U . . .
H55B H 0.890562 0.650400 -0.057894 0.043 Uiso 1 1 calc R U . . .
H55C H 0.919996 0.587995 -0.075443 0.043 Uiso 1 1 calc R U . . .
C56 C 1.1242(3) 0.69371(12) -0.0266(2) 0.0323(6) Uani 1 1 d . . . . .
H56A H 1.108637 0.703806 -0.097606 0.048 Uiso 1 1 calc R U . . .
H56B H 1.215870 0.698700 0.009592 0.048 Uiso 1 1 calc R U . . .
H56C H 1.071955 0.716813 0.003716 0.048 Uiso 1 1 calc R U . . .
C57 C 1.1710(3) 0.59757(12) -0.0647(2) 0.0310(6) Uani 1 1 d . . . . .
H57A H 1.143615 0.559612 -0.064226 0.046 Uiso 1 1 calc R U . . .
H57B H 1.261577 0.601017 -0.024277 0.046 Uiso 1 1 calc R U . . .
H57C H 1.161828 0.608905 -0.134183 0.046 Uiso 1 1 calc R U . . .
C58 C 0.9825(2) 0.51928(10) 0.14690(18) 0.0189(5) Uani 1 1 d . . . . .
H58 H 0.894136 0.531062 0.106395 0.023 Uiso 1 1 calc R U . . .
C59 C 1.0017(2) 0.53340(10) 0.25766(19) 0.0228(5) Uani 1 1 d . . . . .
C60 C 0.8924(4) 0.54931(13) 0.3781(2) 0.0430(8) Uani 1 1 d . . . . .
H60A H 0.954141 0.526559 0.427507 0.065 Uiso 1 1 calc R U . . .
H60B H 0.806539 0.545499 0.387444 0.065 Uiso 1 1 calc R U . . .
H60C H 0.919682 0.587416 0.387808 0.065 Uiso 1 1 calc R U . . .
C61 C 0.9938(2) 0.45651(10) 0.13701(17) 0.0183(5) Uani 1 1 d . . . . .
H61 H 0.948808 0.440102 0.183524 0.022 Uiso 1 1 calc R U . . .
C62 C 0.7910(2) 0.43595(11) 0.00731(19) 0.0225(5) Uani 1 1 d . . . . .
H62A H 0.756733 0.422931 -0.063081 0.027 Uiso 1 1 calc R U . . .
H62B H 0.763598 0.474242 0.009309 0.027 Uiso 1 1 calc R U . . .
C63 C 0.7339(2) 0.40198(12) 0.07472(19) 0.0269(6) Uani 1 1 d . . . . .
C64 C 0.6421(3) 0.42396(17) 0.1155(2) 0.0444(8) Uani 1 1 d . . . . .
H64 H 0.617794 0.461068 0.104065 0.053 Uiso 1 1 calc R U . . .
C65 C 0.5855(3) 0.3912(2) 0.1734(3) 0.0631(13) Uani 1 1 d . . . . .
H65 H 0.521763 0.406040 0.200421 0.076 Uiso 1 1 calc R U . . .
C66 C 0.6214(4) 0.3375(2) 0.1915(2) 0.0583(12) Uani 1 1 d . . . . .
H66 H 0.582402 0.315413 0.230661 0.070 Uiso 1 1 calc R U . . .
C67 C 0.7132(3) 0.31631(16) 0.1531(2) 0.0451(9) Uani 1 1 d . . . . .
H67 H 0.738512 0.279383 0.165823 0.054 Uiso 1 1 calc R U . . .
C68 C 0.7700(3) 0.34841(13) 0.0954(2) 0.0315(6) Uani 1 1 d . . . . .
H68 H 0.834670 0.333248 0.069778 0.038 Uiso 1 1 calc R U . . .
C69 C 0.9822(2) 0.45198(11) -0.04378(18) 0.0226(5) Uani 1 1 d . . . . .
H69A H 1.075698 0.459443 -0.015804 0.027 Uiso 1 1 calc R U . . .
H69B H 0.939030 0.486455 -0.071588 0.027 Uiso 1 1 calc R U . . .
C70 C 0.9619(2) 0.41070(11) -0.12861(19) 0.0230(5) Uani 1 1 d . . . . .
C71 C 0.9722(3) 0.35510(11) -0.1090(2) 0.0275(6) Uani 1 1 d . . . . .
H71 H 0.986813 0.342283 -0.041985 0.033 Uiso 1 1 calc R U . . .
C72 C 0.9614(3) 0.31838(12) -0.1868(2) 0.0326(6) Uani 1 1 d . . . . .
H72 H 0.967737 0.280475 -0.172939 0.039 Uiso 1 1 calc R U . . .
C73 C 0.9413(3) 0.33661(13) -0.2846(2) 0.0340(6) Uani 1 1 d . . . . .
H73 H 0.934557 0.311350 -0.337709 0.041 Uiso 1 1 calc R U . . .
C74 C 0.9311(3) 0.39163(14) -0.3045(2) 0.0341(6) Uani 1 1 d . . . . .
H74 H 0.917806 0.404382 -0.371505 0.041 Uiso 1 1 calc R U . . .
C75 C 0.9403(3) 0.42837(12) -0.2267(2) 0.0295(6) Uani 1 1 d . . . . .
H75 H 0.931695 0.466182 -0.241189 0.035 Uiso 1 1 calc R U . . .
C76 C 1.1354(2) 0.43857(10) 0.17675(19) 0.0228(5) Uani 1 1 d . . . . .
H76A H 1.185456 0.457377 0.137341 0.027 Uiso 1 1 calc R U . . .
H76B H 1.170049 0.450476 0.247804 0.027 Uiso 1 1 calc R U . . .
C77 C 1.1565(2) 0.37825(10) 0.17169(17) 0.0190(5) Uani 1 1 d . . . . .
C78 C 1.2372(3) 0.35756(13) 0.1192(2) 0.0315(6) Uani 1 1 d . . . . .
H78 H 1.278224 0.381718 0.084818 0.038 Uiso 1 1 calc R U . . .
C79 C 1.2588(3) 0.30202(14) 0.1164(2) 0.0409(8) Uani 1 1 d . . . . .
H79 H 1.314881 0.288622 0.080583 0.049 Uiso 1 1 calc R U . . .
C80 C 1.1996(3) 0.26609(12) 0.1651(2) 0.0376(7) Uani 1 1 d . . . . .
H80 H 1.214182 0.228073 0.162923 0.045 Uiso 1 1 calc R U . . .
C81 C 1.1188(3) 0.28636(11) 0.2171(2) 0.0314(6) Uani 1 1 d . . . . .
H81 H 1.077051 0.262026 0.250662 0.038 Uiso 1 1 calc R U . . .
N1 N 0.54775(18) 0.56547(8) 0.68476(14) 0.0152(4) Uani 1 1 d . . . . .
N2 N 0.93182(18) 0.43351(8) 0.03753(14) 0.0169(4) Uani 1 1 d . . . . .
O1 O 0.39434(15) 0.45318(7) 0.59634(12) 0.0167(3) Uani 1 1 d . . . . .
O2 O 0.21256(18) 0.45775(9) 0.70925(15) 0.0327(5) Uani 1 1 d . . . . .
O3 O 0.38567(18) 0.46291(8) 0.84689(13) 0.0280(4) Uani 1 1 d . . . . .
O4 O 1.07493(16) 0.54604(7) 0.10998(13) 0.0199(3) Uani 1 1 d . . . . .
O5 O 1.10323(19) 0.54255(8) 0.31826(14) 0.0323(4) Uani 1 1 d . . . . .
O6 O 0.8876(2) 0.53223(8) 0.27717(15) 0.0333(5) Uani 1 1 d . . . . .
Si1 Si 0.37059(6) 0.38721(2) 0.57311(4) 0.01484(13) Uani 1 1 d . . . . .
Si2 Si 1.11088(6) 0.61198(3) 0.11580(5) 0.01758(14) 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 0.0181 0.0096 '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 0.0311 0.0189 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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
_geom_angle_publ_flag
C2 C1 C6 117.5(2) . . ?
C2 C1 Si1 120.29(19) . . ?
C6 C1 Si1 121.8(2) . . ?
C81 C01I C77 121.0(3) . . ?
C81 C01I H01I 119.5 . . ?
C77 C01I H01I 119.5 . . ?
C3 C2 C1 121.3(3) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 121.0(3) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C12 C7 C8 117.5(2) . . ?
C12 C7 Si1 120.81(18) . . ?
C8 C7 Si1 121.63(18) . . ?
C9 C8 C7 120.7(2) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C10 C9 C8 120.5(2) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 119.7(2) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 119.9(2) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C7 121.7(2) . . ?
C11 C12 H12 119.2 . . ?
C7 C12 H12 119.2 . . ?
C14 C13 C15 109.6(2) . . ?
C14 C13 C16 109.4(2) . . ?
C15 C13 C16 108.1(2) . . ?
C14 C13 Si1 110.40(19) . . ?
C15 C13 Si1 113.42(17) . . ?
C16 C13 Si1 105.80(17) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 C17 C18 112.11(18) . . ?
O1 C17 C20 110.14(18) . . ?
C18 C17 C20 107.59(18) . . ?
O1 C17 H17 109.0 . . ?
C18 C17 H17 109.0 . . ?
C20 C17 H17 109.0 . . ?
O2 C18 O3 124.9(2) . . ?
O2 C18 C17 125.6(2) . . ?
O3 C18 C17 109.4(2) . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C20 C21 112.07(19) . . ?
N1 C20 C17 114.53(18) . . ?
C21 C20 C17 111.18(18) . . ?
N1 C20 H20 106.1 . . ?
C21 C20 H20 106.1 . . ?
C17 C20 H20 106.1 . . ?
C22 C21 C20 112.05(19) . . ?
C22 C21 H21A 109.2 . . ?
C20 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
C20 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C27 C22 C23 118.2(2) . . ?
C27 C22 C21 121.1(2) . . ?
C23 C22 C21 120.8(2) . . ?
C24 C23 C22 121.2(2) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 119.6(2) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C27 120.4(2) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C22 120.8(2) . . ?
C26 C27 H27 119.6 . . ?
C22 C27 H27 119.6 . . ?
N1 C28 C29 112.12(19) . . ?
N1 C28 H28A 109.2 . . ?
C29 C28 H28A 109.2 . . ?
N1 C28 H28B 109.2 . . ?
C29 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C30 C29 C34 118.7(2) . . ?
C30 C29 C28 120.5(2) . . ?
C34 C29 C28 120.9(2) . . ?
C29 C30 C31 120.7(2) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C32 C31 C30 120.0(3) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.3(2) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C34 119.6(2) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C29 C34 C33 120.8(2) . . ?
C29 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
N1 C35 C36 110.55(19) . . ?
N1 C35 H35A 109.5 . . ?
C36 C35 H35A 109.5 . . ?
N1 C35 H35B 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
C37 C36 C41 118.6(2) . . ?
C37 C36 C35 121.0(2) . . ?
C41 C36 C35 120.4(2) . . ?
C36 C37 C38 120.1(3) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C39 C38 C37 120.6(3) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C38 C39 C40 120.0(2) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 C41 119.7(3) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C40 C41 C36 121.1(2) . . ?
C40 C41 H41 119.5 . . ?
C36 C41 H41 119.5 . . ?
C47 C42 C43 117.5(2) . . ?
C47 C42 Si2 121.78(19) . . ?
C43 C42 Si2 120.7(2) . . ?
C44 C43 C42 121.0(3) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C45 C44 C43 120.2(3) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C46 C45 C44 120.0(2) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C47 120.1(3) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C46 C47 C42 121.2(3) . . ?
C46 C47 H47 119.4 . . ?
C42 C47 H47 119.4 . . ?
C49 C48 C53 116.3(2) . . ?
C49 C48 Si2 124.25(19) . . ?
C53 C48 Si2 119.33(19) . . ?
C50 C49 C48 121.4(2) . . ?
C50 C49 H49 119.3 . . ?
C48 C49 H49 119.3 . . ?
C51 C50 C49 120.5(2) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C52 C51 C50 119.2(3) . . ?
C52 C51 H51 120.4 . . ?
C50 C51 H51 120.4 . . ?
C53 C52 C51 120.3(2) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C52 C53 C48 122.3(2) . . ?
C52 C53 H53 118.9 . . ?
C48 C53 H53 118.9 . . ?
C57 C54 C55 108.0(2) . . ?
C57 C54 C56 109.5(2) . . ?
C55 C54 C56 109.0(2) . . ?
C57 C54 Si2 108.29(17) . . ?
C55 C54 Si2 110.31(17) . . ?
C56 C54 Si2 111.65(18) . . ?
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 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O4 C58 C59 110.84(19) . . ?
O4 C58 C61 110.32(19) . . ?
C59 C58 C61 108.83(19) . . ?
O4 C58 H58 108.9 . . ?
C59 C58 H58 108.9 . . ?
C61 C58 H58 108.9 . . ?
O5 C59 O6 125.1(2) . . ?
O5 C59 C58 125.2(2) . . ?
O6 C59 C58 109.6(2) . . ?
O6 C60 H60A 109.5 . . ?
O6 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
O6 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N2 C61 C76 111.2(2) . . ?
N2 C61 C58 116.17(19) . . ?
C76 C61 C58 110.4(2) . . ?
N2 C61 H61 106.1 . . ?
C76 C61 H61 106.1 . . ?
C58 C61 H61 106.1 . . ?
N2 C62 C63 112.5(2) . . ?
N2 C62 H62A 109.1 . . ?
C63 C62 H62A 109.1 . . ?
N2 C62 H62B 109.1 . . ?
C63 C62 H62B 109.1 . . ?
H62A C62 H62B 107.8 . . ?
C68 C63 C64 118.7(3) . . ?
C68 C63 C62 120.8(2) . . ?
C64 C63 C62 120.5(3) . . ?
C63 C64 C65 119.7(4) . . ?
C63 C64 H64 120.2 . . ?
C65 C64 H64 120.2 . . ?
C66 C65 C64 120.6(4) . . ?
C66 C65 H65 119.7 . . ?
C64 C65 H65 119.7 . . ?
C67 C66 C65 119.6(3) . . ?
C67 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?
C66 C67 C68 120.3(4) . . ?
C66 C67 H67 119.8 . . ?
C68 C67 H67 119.8 . . ?
C63 C68 C67 121.0(3) . . ?
C63 C68 H68 119.5 . . ?
C67 C68 H68 119.5 . . ?
N2 C69 C70 112.8(2) . . ?
N2 C69 H69A 109.0 . . ?
C70 C69 H69A 109.0 . . ?
N2 C69 H69B 109.0 . . ?
C70 C69 H69B 109.0 . . ?
H69A C69 H69B 107.8 . . ?
C75 C70 C71 118.8(2) . . ?
C75 C70 C69 119.8(2) . . ?
C71 C70 C69 121.3(2) . . ?
C72 C71 C70 120.3(3) . . ?
C72 C71 H71 119.8 . . ?
C70 C71 H71 119.8 . . ?
C73 C72 C71 120.3(3) . . ?
C73 C72 H72 119.8 . . ?
C71 C72 H72 119.8 . . ?
C74 C73 C72 119.7(3) . . ?
C74 C73 H73 120.2 . . ?
C72 C73 H73 120.2 . . ?
C73 C74 C75 120.0(3) . . ?
C73 C74 H74 120.0 . . ?
C75 C74 H74 120.0 . . ?
C70 C75 C74 120.9(3) . . ?
C70 C75 H75 119.5 . . ?
C74 C75 H75 119.5 . . ?
C77 C76 C61 114.6(2) . . ?
C77 C76 H76A 108.6 . . ?
C61 C76 H76A 108.6 . . ?
C77 C76 H76B 108.6 . . ?
C61 C76 H76B 108.6 . . ?
H76A C76 H76B 107.6 . . ?
C78 C77 C01I 117.9(2) . . ?
C78 C77 C76 120.9(2) . . ?
C01I C77 C76 121.2(2) . . ?
C77 C78 C79 120.8(3) . . ?
C77 C78 H78 119.6 . . ?
C79 C78 H78 119.6 . . ?
C80 C79 C78 120.7(3) . . ?
C80 C79 H79 119.6 . . ?
C78 C79 H79 119.6 . . ?
C79 C80 C81 118.8(3) . . ?
C79 C80 H80 120.6 . . ?
C81 C80 H80 120.6 . . ?
C80 C81 C01I 120.8(3) . . ?
C80 C81 H81 119.6 . . ?
C01I C81 H81 119.6 . . ?
C35 N1 C28 111.56(18) . . ?
C35 N1 C20 115.31(18) . . ?
C28 N1 C20 112.22(18) . . ?
C61 N2 C62 114.04(19) . . ?
C61 N2 C69 115.89(19) . . ?
C62 N2 C69 111.16(19) . . ?
C17 O1 Si1 126.45(14) . . ?
C18 O3 C19 115.3(2) . . ?
C58 O4 Si2 128.07(15) . . ?
C59 O6 C60 114.5(2) . . ?
O1 Si1 C7 109.28(10) . . ?
O1 Si1 C1 108.45(9) . . ?
C7 Si1 C1 109.21(11) . . ?
O1 Si1 C13 104.04(10) . . ?
C7 Si1 C13 108.70(10) . . ?
C1 Si1 C13 116.89(12) . . ?
O4 Si2 C48 110.18(10) . . ?
O4 Si2 C42 106.99(10) . . ?
C48 Si2 C42 109.17(11) . . ?
O4 Si2 C54 105.34(10) . . ?
C48 Si2 C54 114.13(11) . . ?
C42 Si2 C54 110.74(11) . . ?
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
C1 C2 1.396(4) . ?
C1 C6 1.407(4) . ?
C1 Si1 1.880(2) . ?
C01I C81 1.382(4) . ?
C01I C77 1.391(4) . ?
C01I H01I 0.9500 . ?
C2 C3 1.394(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.399(3) . ?
C7 C8 1.401(3) . ?
C7 Si1 1.878(2) . ?
C8 C9 1.391(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.387(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.532(4) . ?
C13 C15 1.536(3) . ?
C13 C16 1.540(4) . ?
C13 Si1 1.894(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 O1 1.415(3) . ?
C17 C18 1.517(3) . ?
C17 C20 1.555(3) . ?
C17 H17 1.0000 . ?
C18 O2 1.199(3) . ?
C18 O3 1.341(3) . ?
C19 O3 1.447(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N1 1.467(3) . ?
C20 C21 1.538(3) . ?
C20 H20 1.0000 . ?
C21 C22 1.507(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C27 1.391(3) . ?
C22 C23 1.393(4) . ?
C23 C24 1.390(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 N1 1.465(3) . ?
C28 C29 1.513(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.388(4) . ?
C29 C34 1.394(3) . ?
C30 C31 1.392(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.381(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.382(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.394(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 N1 1.461(3) . ?
C35 C36 1.513(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.392(3) . ?
C36 C41 1.393(4) . ?
C37 C38 1.396(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.374(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.385(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.389(4) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C47 1.400(4) . ?
C42 C43 1.400(4) . ?
C42 Si2 1.883(2) . ?
C43 C44 1.395(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.381(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.376(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.396(4) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.401(4) . ?
C48 C53 1.405(4) . ?
C48 Si2 1.879(3) . ?
C49 C50 1.390(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.383(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.378(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.377(4) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C57 1.530(4) . ?
C54 C55 1.533(3) . ?
C54 C56 1.539(4) . ?
C54 Si2 1.898(3) . ?
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 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 O4 1.414(3) . ?
C58 C59 1.528(3) . ?
C58 C61 1.558(3) . ?
C58 H58 1.0000 . ?
C59 O5 1.193(3) . ?
C59 O6 1.342(3) . ?
C60 O6 1.448(4) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 N2 1.459(3) . ?
C61 C76 1.535(3) . ?
C61 H61 1.0000 . ?
C62 N2 1.460(3) . ?
C62 C63 1.514(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C68 1.380(4) . ?
C63 C64 1.389(4) . ?
C64 C65 1.400(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.378(7) . ?
C65 H65 0.9500 . ?
C66 C67 1.362(6) . ?
C66 H66 0.9500 . ?
C67 C68 1.389(4) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 N2 1.461(3) . ?
C69 C70 1.520(3) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C75 1.381(4) . ?
C70 C71 1.392(4) . ?
C71 C72 1.385(4) . ?
C71 H71 0.9500 . ?
C72 C73 1.383(4) . ?
C72 H72 0.9500 . ?
C73 C74 1.379(5) . ?
C73 H73 0.9500 . ?
C74 C75 1.388(4) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C76 C77 1.505(3) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.387(4) . ?
C78 C79 1.388(4) . ?
C78 H78 0.9500 . ?
C79 C80 1.379(5) . ?
C79 H79 0.9500 . ?
C80 C81 1.380(5) . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?
O1 Si1 1.6592(17) . ?
O4 Si2 1.6639(18) . ?
