#------------------------------------------------------------------------------
#$Date: 2021-07-10 00:28:13 +0300 (Sat, 10 Jul 2021) $
#$Revision: 267443 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/88/4518882.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_4518882
loop_
_publ_author_name
'Wang, Jinlei'
'Chen, Haohua'
'Kong, Lingheng'
'Wang, Fen'
'Lan, Yu'
'Li, Xingwei'
_publ_section_title
;
 Enantioselective and Diastereoselective C--H Alkylation of Benzamides:
 Synergized Axial and Central Chirality via a Single Stereodetermining
 Step
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              9151
_journal_page_last               9158
_journal_paper_doi               10.1021/acscatal.1c02450
_journal_year                    2021
_chemical_formula_sum            'C31 H34 N2 O4 Si'
_chemical_formula_weight         526.69
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                97.1910(10)
_cell_angle_beta                 100.2750(10)
_cell_angle_gamma                105.8560(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3942(3)
_cell_length_b                   10.1393(3)
_cell_length_c                   16.2354(5)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.957
_cell_measurement_theta_min      4.771
_cell_volume                     1438.82(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28331
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.124
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         5616
_refine_ls_number_restraints     98
_refine_ls_restrained_S_all      1.280
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0686P)²+0.4650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1398
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4699
_reflns_number_total             5616
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs1c02450_si_002.cif
_cod_data_source_block           mo_d8v21218_0m
_cod_database_code               4518882
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.980
_shelx_estimated_absorpt_t_max   0.988
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
N1 N 0.78256(17) 0.71024(16) 0.28354(10) 0.0520(4) Uani 1 1 d . . . . .
N2 N 0.62842(14) 0.17481(13) 0.31388(8) 0.0380(3) Uani 1 1 d . . . . .
O1 O 1.00527(15) 0.69277(17) 0.35109(11) 0.0724(4) Uani 1 1 d . . . . .
O2 O 0.78002(17) 0.04374(14) 0.35997(10) 0.0709(4) Uani 1 1 d . . . . .
O3 O 0.53068(15) 0.35436(13) 0.29035(8) 0.0558(3) Uani 1 1 d . . . . .
O4 O 0.43458(15) -0.00704(14) 0.37852(8) 0.0606(4) Uani 1 1 d . . . . .
C1 C 0.8379(3) 0.7441(3) 0.20765(15) 0.0741(6) Uani 1 1 d . . . . .
H1A H 0.8749 0.6714 0.1830 0.089 Uiso 1 1 calc R U . . .
H1B H 0.9187 0.8320 0.2210 0.089 Uiso 1 1 calc R U . . .
C2 C 0.6992(3) 0.7539(4) 0.14791(18) 0.0930(9) Uani 1 1 d . . . . .
H2A H 0.6996 0.8502 0.1511 0.112 Uiso 1 1 calc R U . . .
H2B H 0.6961 0.7154 0.0896 0.112 Uiso 1 1 calc R U . . .
C3 C 0.5659(3) 0.6700(3) 0.17776(14) 0.0754(6) Uani 1 1 d . . . . .
H3A H 0.4778 0.7014 0.1618 0.090 Uiso 1 1 calc R U . . .
H3B H 0.5400 0.5716 0.1541 0.090 Uiso 1 1 calc R U . . .
C4 C 0.6202(2) 0.6966(2) 0.27284(12) 0.0527(4) Uani 1 1 d . . . . .
H4A H 0.6049 0.7815 0.2991 0.063 Uiso 1 1 calc R U . . .
H4B H 0.5686 0.6192 0.2970 0.063 Uiso 1 1 calc R U . . .
C5 C 0.87189(19) 0.68736(17) 0.34987(12) 0.0483(4) Uani 1 1 d . . . . .
C6 C 0.80345(19) 0.65309(18) 0.42414(11) 0.0455(4) Uani 1 1 d . . . . .
C7 C 0.7784(3) 0.7573(2) 0.47796(14) 0.0648(5) Uani 1 1 d . . . . .
H7 H 0.8002 0.8475 0.4665 0.078 Uiso 1 1 calc R U . . .
C8 C 0.7213(3) 0.7282(3) 0.54850(14) 0.0761(7) Uani 1 1 d . . . . .
H8 H 0.7044 0.7986 0.5844 0.091 Uiso 1 1 calc R U . . .
C9 C 0.6895(3) 0.5959(3) 0.56551(14) 0.0736(6) Uani 1 1 d . . . . .
H9 H 0.6516 0.5765 0.6132 0.088 Uiso 1 1 calc R U . . .
C10 C 0.7134(2) 0.4916(2) 0.51226(13) 0.0624(5) Uani 1 1 d . . . . .
H10 H 0.6909 0.4019 0.5243 0.075 Uiso 1 1 calc R U . . .
C11 C 0.77054(18) 0.51748(17) 0.44083(10) 0.0439(4) Uani 1 1 d . . . . .
C12 C 0.78597(19) 0.40035(17) 0.37876(11) 0.0440(4) Uani 1 1 d . . . . .
H12 H 0.8486 0.4428 0.3411 0.053 Uiso 1 1 calc R U . . .
C13 C 0.8538(2) 0.29304(18) 0.41432(12) 0.0507(4) Uani 1 1 d . . . . .
H13A H 0.9581 0.3105 0.4086 0.061 Uiso 1 1 calc R U . . .
H13B H 0.8516 0.2961 0.4740 0.061 Uiso 1 1 calc R U . . .
C14 C 0.75601(19) 0.15405(18) 0.36224(11) 0.0452(4) Uani 1 1 d . . . . .
C15 C 0.63160(18) 0.31306(16) 0.32323(10) 0.0395(4) Uani 1 1 d . . . . .
C16 C 0.50596(17) 0.06567(16) 0.25715(10) 0.0396(4) Uani 1 1 d . . . . .
C17 C 0.40507(18) -0.02687(17) 0.29217(11) 0.0445(4) Uani 1 1 d . . . . .
C18 C 0.2819(2) -0.12904(19) 0.23890(13) 0.0520(4) Uani 1 1 d . . . . .
H18 H 0.2141 -0.1920 0.2614 0.062 Uiso 1 1 calc R U . . .
C19 C 0.2617(2) -0.1358(2) 0.15204(13) 0.0580(5) Uani 1 1 d . . . . .
H19 H 0.1791 -0.2040 0.1161 0.070 Uiso 1 1 calc R U . . .
C20 C 0.3607(2) -0.0442(2) 0.11709(12) 0.0543(5) Uani 1 1 d . . . . .
H20 H 0.3440 -0.0509 0.0583 0.065 Uiso 1 1 calc R U . . .
C21 C 0.48628(18) 0.05867(17) 0.16965(11) 0.0426(4) Uani 1 1 d . . . . .
C22 C 0.59376(19) 0.15923(18) 0.13302(10) 0.0435(4) Uani 1 1 d . . . . .
C23 C 0.5417(2) 0.2399(2) 0.07933(12) 0.0567(5) Uani 1 1 d . . . . .
H23 H 0.4383 0.2290 0.0646 0.068 Uiso 1 1 calc R U . . .
C24 C 0.6414(3) 0.3363(2) 0.04754(13) 0.0631(5) Uani 1 1 d . . . . .
H24 H 0.6055 0.3910 0.0122 0.076 Uiso 1 1 calc R U . . .
C25 C 0.7955(2) 0.3515(2) 0.06834(12) 0.0572(5) Uani 1 1 d D . . . .
H25 H 0.8620 0.4172 0.0468 0.069 Uiso 1 1 calc R U . . .
C26 C 0.8522(2) 0.27134(19) 0.12032(11) 0.0485(4) Uani 1 1 d D . . . .
C27 C 0.74844(19) 0.17504(18) 0.15179(11) 0.0450(4) Uani 1 1 d . . . . .
H27 H 0.7841 0.1194 0.1866 0.054 Uiso 1 1 calc R U . . .
C28 C 0.3391(4) -0.1036(3) 0.41652(17) 0.1145(13) Uani 1 1 d . . . . .
H28A H 0.2352 -0.1086 0.3954 0.172 Uiso 1 1 calc R U . . .
H28B H 0.3657 -0.0736 0.4772 0.172 Uiso 1 1 calc R U . . .
H28C H 0.3516 -0.1940 0.4027 0.172 Uiso 1 1 calc R U . . .
Si1 Si 1.0662(2) 0.30258(17) 0.15161(13) 0.0538(4) Uani 0.7 1 d D U P A 1
C29 C 1.1098(9) 0.1693(11) 0.2074(6) 0.0746(16) Uani 0.7 1 d D U P A 1
H29A H 1.2179 0.1888 0.2237 0.112 Uiso 0.7 1 calc R U P A 1
H29B H 1.0662 0.0798 0.1707 0.112 Uiso 0.7 1 calc R U P A 1
H29C H 1.0685 0.1689 0.2574 0.112 Uiso 0.7 1 calc R U P A 1
C30 C 1.1553(5) 0.4789(4) 0.2220(3) 0.0913(12) Uani 0.7 1 d D U P A 1
H30A H 1.1152 0.4808 0.2724 0.137 Uiso 0.7 1 calc R U P A 1
H30B H 1.1330 0.5491 0.1919 0.137 Uiso 0.7 1 calc R U P A 1
H30C H 1.2633 0.4970 0.2377 0.137 Uiso 0.7 1 calc R U P A 1
C31 C 1.1008(8) 0.2345(10) 0.0391(5) 0.1063(18) Uani 0.5 1 d D U P A 1
H31A H 1.2079 0.2579 0.0418 0.159 Uiso 0.5 1 calc R U P A 1
H31B H 1.0549 0.2776 -0.0033 0.159 Uiso 0.5 1 calc R U P A 1
H31C H 1.0563 0.1351 0.0243 0.159 Uiso 0.5 1 calc R U P A 1
Si1' Si 1.0452(6) 0.2641(6) 0.1326(4) 0.0788(12) Uani 0.3 1 d D U P A 2
C29' C 1.085(2) 0.160(3) 0.2198(13) 0.066(3) Uani 0.3 1 d D U P A 2
H29D H 1.0758 0.2065 0.2729 0.100 Uiso 0.3 1 calc R U P A 2
H29E H 1.1864 0.1534 0.2252 0.100 Uiso 0.3 1 calc R U P A 2
H29F H 1.0138 0.0682 0.2050 0.100 Uiso 0.3 1 calc R U P A 2
C30' C 1.1728(13) 0.4504(12) 0.1710(9) 0.104(2) Uani 0.3 1 d D U P A 2
H30D H 1.1194 0.5046 0.1985 0.156 Uiso 0.3 1 calc R U P A 2
H30E H 1.2013 0.4895 0.1233 0.156 Uiso 0.3 1 calc R U P A 2
H30F H 1.2622 0.4514 0.2107 0.156 Uiso 0.3 1 calc R U P A 2
C31' C 1.1470(7) 0.3181(7) 0.0559(4) 0.0837(14) Uani 0.5 1 d D U P A 2
H31D H 1.0790 0.3291 0.0074 0.125 Uiso 0.5 1 calc R U P A 2
H31E H 1.1937 0.2493 0.0386 0.125 Uiso 0.5 1 calc R U P A 2
H31F H 1.2239 0.4055 0.0797 0.125 Uiso 0.5 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_
_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
C5 N1 C1 121.41(16) . . ?
C5 N1 C4 126.72(16) . . ?
C1 N1 C4 111.74(15) . . ?
C15 N2 C14 113.50(13) . . ?
C15 N2 C16 122.12(13) . . ?
C14 N2 C16 124.35(13) . . ?
C17 O4 C28 117.62(16) . . ?
N1 C1 C2 103.59(18) . . ?
N1 C1 H1A 111.0 . . ?
C2 C1 H1A 111.0 . . ?
N1 C1 H1B 111.0 . . ?
C2 C1 H1B 111.0 . . ?
H1A C1 H1B 109.0 . . ?
C3 C2 C1 105.14(18) . . ?
C3 C2 H2A 110.7 . . ?
C1 C2 H2A 110.7 . . ?
C3 C2 H2B 110.7 . . ?
C1 C2 H2B 110.7 . . ?
H2A C2 H2B 108.8 . . ?
C4 C3 C2 103.8(2) . . ?
C4 C3 H3A 111.0 . . ?
C2 C3 H3A 111.0 . . ?
C4 C3 H3B 111.0 . . ?
C2 C3 H3B 111.0 . . ?
H3A C3 H3B 109.0 . . ?
N1 C4 C3 102.66(16) . . ?
N1 C4 H4A 111.2 . . ?
C3 C4 H4A 111.2 . . ?
N1 C4 H4B 111.2 . . ?
C3 C4 H4B 111.2 . . ?
H4A C4 H4B 109.1 . . ?
O1 C5 N1 122.28(18) . . ?
O1 C5 C6 120.74(17) . . ?
N1 C5 C6 116.98(15) . . ?
C7 C6 C11 120.10(18) . . ?
C7 C6 C5 119.78(17) . . ?
C11 C6 C5 120.08(16) . . ?
C8 C7 C6 120.3(2) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C9 C8 C7 119.9(2) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.2(2) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C11 121.2(2) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C6 118.22(17) . . ?
C10 C11 C12 121.12(16) . . ?
C6 C11 C12 120.50(15) . . ?
C11 C12 C13 118.44(14) . . ?
C11 C12 C15 111.06(14) . . ?
C13 C12 C15 104.05(13) . . ?
C11 C12 H12 107.6 . . ?
C13 C12 H12 107.6 . . ?
C15 C12 H12 107.6 . . ?
C14 C13 C12 105.40(13) . . ?
C14 C13 H13A 110.7 . . ?
C12 C13 H13A 110.7 . . ?
C14 C13 H13B 110.7 . . ?
C12 C13 H13B 110.7 . . ?
H13A C13 H13B 108.8 . . ?
O2 C14 N2 124.36(15) . . ?
O2 C14 C13 128.03(16) . . ?
N2 C14 C13 107.61(14) . . ?
O3 C15 N2 124.84(14) . . ?
O3 C15 C12 127.49(15) . . ?
N2 C15 C12 107.62(13) . . ?
C21 C16 C17 121.61(14) . . ?
C21 C16 N2 119.85(14) . . ?
C17 C16 N2 118.47(14) . . ?
O4 C17 C18 124.41(16) . . ?
O4 C17 C16 115.96(14) . . ?
C18 C17 C16 119.61(16) . . ?
C19 C18 C17 118.90(17) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C20 C19 C18 121.73(16) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C19 C20 C21 120.25(17) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C16 C21 C20 117.90(16) . . ?
C16 C21 C22 121.12(14) . . ?
C20 C21 C22 120.98(16) . . ?
C23 C22 C27 118.24(17) . . ?
C23 C22 C21 120.55(15) . . ?
C27 C22 C21 121.21(15) . . ?
C24 C23 C22 120.69(18) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 119.91(18) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 121.40(18) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C25 C26 C27 117.33(17) . . ?
C25 C26 Si1' 122.5(2) . . ?
C27 C26 Si1' 119.2(2) . . ?
C25 C26 Si1 119.80(15) . . ?
C27 C26 Si1 122.76(15) . . ?
C22 C27 C26 122.40(16) . . ?
C22 C27 H27 118.8 . . ?
C26 C27 H27 118.8 . . ?
O4 C28 H28A 109.5 . . ?
O4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 Si1 C30 109.8(4) . . ?
C29 Si1 C26 111.2(3) . . ?
C30 Si1 C26 108.37(18) . . ?
C29 Si1 C31 98.7(5) . . ?
C30 Si1 C31 128.8(3) . . ?
C26 Si1 C31 99.1(2) . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C31' Si1' C26 118.9(4) . . ?
C31' Si1' C30' 69.9(5) . . ?
C26 Si1' C30' 106.2(5) . . ?
C31' Si1' C29' 130.6(8) . . ?
C26 Si1' C29' 109.2(7) . . ?
C30' Si1' C29' 107.7(9) . . ?
Si1' C29' H29D 109.5 . . ?
Si1' C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
Si1' C29' H29F 109.4 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
Si1' C30' H30D 109.5 . . ?
Si1' C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
Si1' C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
Si1' C31' H31D 109.5 . . ?
Si1' C31' H31E 109.5 . . ?
H31D C31' H31E 109.5 . . ?
Si1' C31' H31F 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
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
N1 C5 1.328(2) . ?
N1 C1 1.464(3) . ?
N1 C4 1.470(2) . ?
N2 C15 1.382(2) . ?
N2 C14 1.393(2) . ?
N2 C16 1.4379(19) . ?
O1 C5 1.236(2) . ?
O2 C14 1.197(2) . ?
O3 C15 1.205(2) . ?
O4 C17 1.358(2) . ?
O4 C28 1.419(2) . ?
C1 C2 1.514(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.505(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.502(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.499(3) . ?
C6 C7 1.384(3) . ?
C6 C11 1.397(2) . ?
C7 C8 1.380(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.367(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.374(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.387(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.514(2) . ?
C12 C13 1.526(3) . ?
C12 C15 1.527(2) . ?
C12 H12 0.9800 . ?
C13 C14 1.504(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C16 C21 1.390(2) . ?
C16 C17 1.394(2) . ?
C17 C18 1.387(2) . ?
C18 C19 1.379(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.378(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.397(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.489(2) . ?
C22 C23 1.383(3) . ?
C22 C27 1.390(2) . ?
C23 C24 1.377(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.387(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.380(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.396(2) . ?
C26 Si1' 1.811(7) . ?
C26 Si1 1.910(3) . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
Si1 C29 1.815(8) . ?
Si1 C30 1.880(4) . ?
Si1 C31 1.984(7) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
Si1' C31' 1.754(8) . ?
Si1' C30' 1.896(11) . ?
Si1' C29' 1.912(15) . ?
C29' H29D 0.9600 . ?
C29' H29E 0.9600 . ?
C29' H29F 0.9600 . ?
C30' H30D 0.9600 . ?
C30' H30E 0.9600 . ?
C30' H30F 0.9600 . ?
C31' H31D 0.9600 . ?
C31' H31E 0.9600 . ?
C31' H31F 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 177.2(2) . . . . ?
C4 N1 C1 C2 1.0(3) . . . . ?
N1 C1 C2 C3 -22.5(3) . . . . ?
C1 C2 C3 C4 35.5(3) . . . . ?
C5 N1 C4 C3 -155.2(2) . . . . ?
C1 N1 C4 C3 20.6(2) . . . . ?
C2 C3 C4 N1 -33.8(2) . . . . ?
C1 N1 C5 O1 -0.3(3) . . . . ?
C4 N1 C5 O1 175.23(18) . . . . ?
C1 N1 C5 C6 -179.83(18) . . . . ?
C4 N1 C5 C6 -4.3(3) . . . . ?
O1 C5 C6 C7 105.8(2) . . . . ?
N1 C5 C6 C7 -74.7(2) . . . . ?
O1 C5 C6 C11 -71.7(2) . . . . ?
N1 C5 C6 C11 107.80(19) . . . . ?
C11 C6 C7 C8 0.2(3) . . . . ?
C5 C6 C7 C8 -177.34(18) . . . . ?
C6 C7 C8 C9 0.1(3) . . . . ?
C7 C8 C9 C10 -0.4(4) . . . . ?
C8 C9 C10 C11 0.3(4) . . . . ?
C9 C10 C11 C6 0.0(3) . . . . ?
C9 C10 C11 C12 -175.47(19) . . . . ?
C7 C6 C11 C10 -0.3(3) . . . . ?
C5 C6 C11 C10 177.27(16) . . . . ?
C7 C6 C11 C12 175.24(16) . . . . ?
C5 C6 C11 C12 -7.2(2) . . . . ?
C10 C11 C12 C13 -45.3(2) . . . . ?
C6 C11 C12 C13 139.36(16) . . . . ?
C10 C11 C12 C15 75.0(2) . . . . ?
C6 C11 C12 C15 -100.34(18) . . . . ?
C11 C12 C13 C14 137.15(15) . . . . ?
C15 C12 C13 C14 13.31(18) . . . . ?
C15 N2 C14 O2 -175.72(18) . . . . ?
C16 N2 C14 O2 2.4(3) . . . . ?
C15 N2 C14 C13 3.42(19) . . . . ?
C16 N2 C14 C13 -178.49(15) . . . . ?
C12 C13 C14 O2 168.4(2) . . . . ?
C12 C13 C14 N2 -10.71(19) . . . . ?
C14 N2 C15 O3 -176.73(16) . . . . ?
C16 N2 C15 O3 5.1(3) . . . . ?
C14 N2 C15 C12 5.45(18) . . . . ?
C16 N2 C15 C12 -172.70(14) . . . . ?
C11 C12 C15 O3 42.1(2) . . . . ?
C13 C12 C15 O3 170.55(17) . . . . ?
C11 C12 C15 N2 -140.20(14) . . . . ?
C13 C12 C15 N2 -11.70(17) . . . . ?
C15 N2 C16 C21 68.3(2) . . . . ?
C14 N2 C16 C21 -109.66(19) . . . . ?
C15 N2 C16 C17 -108.61(18) . . . . ?
C14 N2 C16 C17 73.5(2) . . . . ?
C28 O4 C17 C18 4.7(3) . . . . ?
C28 O4 C17 C16 -176.8(2) . . . . ?
C21 C16 C17 O4 -178.42(15) . . . . ?
N2 C16 C17 O4 -1.6(2) . . . . ?
C21 C16 C17 C18 0.2(3) . . . . ?
N2 C16 C17 C18 177.01(15) . . . . ?
O4 C17 C18 C19 177.98(18) . . . . ?
C16 C17 C18 C19 -0.5(3) . . . . ?
C17 C18 C19 C20 0.2(3) . . . . ?
C18 C19 C20 C21 0.4(3) . . . . ?
C17 C16 C21 C20 0.4(3) . . . . ?
N2 C16 C21 C20 -176.39(15) . . . . ?
C17 C16 C21 C22 179.23(15) . . . . ?
N2 C16 C21 C22 2.4(2) . . . . ?
C19 C20 C21 C16 -0.7(3) . . . . ?
C19 C20 C21 C22 -179.50(17) . . . . ?
C16 C21 C22 C23 -123.51(19) . . . . ?
C20 C21 C22 C23 55.3(2) . . . . ?
C16 C21 C22 C27 56.3(2) . . . . ?
C20 C21 C22 C27 -124.89(19) . . . . ?
C27 C22 C23 C24 -1.9(3) . . . . ?
C21 C22 C23 C24 177.90(18) . . . . ?
C22 C23 C24 C25 1.0(3) . . . . ?
C23 C24 C25 C26 0.3(3) . . . . ?
C24 C25 C26 C27 -0.6(3) . . . . ?
C24 C25 C26 Si1' 168.0(2) . . . . ?
C24 C25 C26 Si1 -176.94(17) . . . . ?
C23 C22 C27 C26 1.7(3) . . . . ?
C21 C22 C27 C26 -178.11(16) . . . . ?
C25 C26 C27 C22 -0.5(3) . . . . ?
Si1' C26 C27 C22 -169.4(2) . . . . ?
Si1 C26 C27 C22 175.78(14) . . . . ?
C25 C26 Si1' C31' -18.5(5) . . . . ?
C27 C26 Si1' C31' 149.8(4) . . . . ?
Si1 C26 Si1' C31' -100.6(12) . . . . ?
C25 C26 Si1' C30' 57.1(6) . . . . ?
C27 C26 Si1' C30' -134.5(5) . . . . ?
Si1 C26 Si1' C30' -25.0(10) . . . . ?
C25 C26 Si1' C29' 173.1(9) . . . . ?
C27 C26 Si1' C29' -18.6(10) . . . . ?
Si1 C26 Si1' C29' 91.0(16) . . . . ?
