#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/60/7036020.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_7036020
loop_
_publ_author_name
'Tacke, Reinhold'
'Kobelt, Claudia'
'Baus, Johannes A.'
'Bertermann, Rüdiger'
'Burschka, Christian'
_publ_section_title
;
 Synthesis, structure and reactivity of a donor-stabilised silylene with a
 bulky bidentate benzamidinato ligand.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14959
_journal_page_last               14974
_journal_paper_doi               10.1039/c5dt01581b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C66 H90 N6 S2 Si2, C7 H8'
_chemical_formula_sum            'C73 H98 N6 S2 Si2'
_chemical_formula_weight         1179.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-23 deposited with the CCDC.
2015-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                111.238(10)
_cell_angle_beta                 91.783(7)
_cell_angle_gamma                96.105(17)
_cell_formula_units_Z            1
_cell_length_a                   10.4605(17)
_cell_length_b                   13.003(2)
_cell_length_c                   13.411(2)
_cell_measurement_reflns_used    6119
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.43
_cell_volume                     1685.8(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP & POV-Ray'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26026
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_T_max  0.9544
_exptl_absorpt_correction_T_min  0.9199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs 2008/1 (Bruker 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         8368
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0431
_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)+(0.0611P)²+0.4343P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1263
_reflns_number_gt                6444
_reflns_number_total             8368
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01581b1.cif
_cod_data_source_block           kob41b
_cod_depositor_comments
'Adding full bibliography for 7036018--7036028.cif.'
_cod_original_cell_volume        1685.9(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7036020
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S S 0.05242(4) 0.38166(3) 0.46693(3) 0.01145(10) Uani 1 1 d . . .
Si Si -0.11694(4) 0.44551(4) 0.43622(4) 0.00940(11) Uani 1 1 d . . .
N1 N -0.15294(13) 0.44208(11) 0.30413(11) 0.0100(3) Uani 1 1 d . . .
N2 N -0.17990(13) 0.25945(11) 0.27594(11) 0.0107(3) Uani 1 1 d . . .
N3 N -0.24604(13) 0.40032(12) 0.48995(11) 0.0125(3) Uani 1 1 d . . .
C1 C -0.18968(15) 0.33252(14) 0.23301(13) 0.0108(3) Uani 1 1 d . . .
C2 C -0.23884(16) 0.31016(14) 0.12070(13) 0.0126(3) Uani 1 1 d . . .
C3 C -0.32164(18) 0.37773(15) 0.09905(14) 0.0179(4) Uani 1 1 d . . .
H3 H -0.3433 0.4407 0.1560 0.021 Uiso 1 1 calc R . .
C4 C -0.37311(19) 0.35432(16) -0.00469(15) 0.0229(4) Uani 1 1 d . . .
H4 H -0.4294 0.4013 -0.0182 0.027 Uiso 1 1 calc R . .
C5 C -0.34256(19) 0.26267(16) -0.08848(14) 0.0204(4) Uani 1 1 d . . .
H5 H -0.3777 0.2465 -0.1595 0.025 Uiso 1 1 calc R . .
C6 C -0.25995(18) 0.19443(15) -0.06788(14) 0.0179(4) Uani 1 1 d . . .
H6 H -0.2386 0.1316 -0.1251 0.021 Uiso 1 1 calc R . .
C7 C -0.20850(16) 0.21758(14) 0.03573(13) 0.0144(3) Uani 1 1 d . . .
H7 H -0.1524 0.1703 0.0490 0.017 Uiso 1 1 calc R . .
C8 C -0.10336(16) 0.53045(13) 0.26747(13) 0.0109(3) Uani 1 1 d . . .
C9 C 0.01427(17) 0.52449(14) 0.21810(13) 0.0140(3) Uani 1 1 d . . .
C10 C 0.06687(18) 0.61686(16) 0.19640(15) 0.0203(4) Uani 1 1 d . . .
H10 H 0.1458 0.6143 0.1629 0.024 Uiso 1 1 calc R . .
C11 C 0.0066(2) 0.71218(16) 0.22254(16) 0.0234(4) Uani 1 1 d . . .
H11 H 0.0464 0.7755 0.2106 0.028 Uiso 1 1 calc R . .
C12 C -0.11174(19) 0.71467(15) 0.26618(15) 0.0194(4) Uani 1 1 d . . .
H12 H -0.1541 0.7792 0.2816 0.023 Uiso 1 1 calc R . .
C13 C -0.17002(17) 0.62404(14) 0.28792(13) 0.0139(3) Uani 1 1 d . . .
C14 C 0.08549(17) 0.42208(15) 0.18352(14) 0.0156(4) Uani 1 1 d . . .
H14 H 0.0364 0.3639 0.2048 0.019 Uiso 1 1 calc R . .
C15 C 0.09089(19) 0.37512(17) 0.06092(15) 0.0227(4) Uani 1 1 d . . .
H15A H 0.0034 0.3611 0.0266 0.034 Uiso 1 1 calc R . .
H15B H 0.1291 0.3054 0.0392 0.034 Uiso 1 1 calc R . .
H15C H 0.1436 0.4290 0.0388 0.034 Uiso 1 1 calc R . .
C16 C 0.22213(18) 0.44744(17) 0.23795(16) 0.0230(4) Uani 1 1 d . . .
H16A H 0.2616 0.3784 0.2190 0.035 Uiso 1 1 calc R . .
H16B H 0.2183 0.4801 0.3159 0.035 Uiso 1 1 calc R . .
H16C H 0.2739 0.5001 0.2137 0.035 Uiso 1 1 calc R . .
C17 C -0.30550(17) 0.62983(14) 0.32703(14) 0.0146(3) Uani 1 1 d . . .
H17 H -0.3374 0.5564 0.3313 0.018 Uiso 1 1 calc R . .
C18 C -0.39882(19) 0.65206(16) 0.24772(15) 0.0219(4) Uani 1 1 d . . .
H18A H -0.3910 0.5998 0.1748 0.033 Uiso 1 1 calc R . .
H18B H -0.3771 0.7284 0.2508 0.033 Uiso 1 1 calc R . .
H18C H -0.4875 0.6421 0.2673 0.033 Uiso 1 1 calc R . .
C19 C -0.31012(18) 0.72050(15) 0.43834(14) 0.0192(4) Uani 1 1 d . . .
H19A H -0.2756 0.7929 0.4367 0.029 Uiso 1 1 calc R . .
H19B H -0.2581 0.7040 0.4914 0.029 Uiso 1 1 calc R . .
H19C H -0.3996 0.7224 0.4579 0.029 Uiso 1 1 calc R . .
C20 C -0.22695(16) 0.14451(14) 0.22648(13) 0.0118(3) Uani 1 1 d . . .
C21 C -0.35988(16) 0.10524(14) 0.20226(13) 0.0135(3) Uani 1 1 d . . .
C22 C -0.39632(18) -0.00967(15) 0.15878(14) 0.0177(4) Uani 1 1 d . . .
H22 H -0.4853 -0.0372 0.1420 0.021 Uiso 1 1 calc R . .
C23 C -0.30735(19) -0.08456(15) 0.13938(15) 0.0211(4) Uani 1 1 d . . .
H23 H -0.3347 -0.1623 0.1087 0.025 Uiso 1 1 calc R . .
C24 C -0.17697(19) -0.04464(15) 0.16545(15) 0.0194(4) Uani 1 1 d . . .
H24 H -0.1155 -0.0959 0.1525 0.023 Uiso 1 1 calc R . .
C25 C -0.13494(17) 0.06902(14) 0.21016(14) 0.0146(3) Uani 1 1 d . . .
C26 C -0.46453(16) 0.18136(15) 0.22067(14) 0.0158(4) Uani 1 1 d . . .
H26 H -0.4223 0.2601 0.2522 0.019 Uiso 1 1 calc R . .
C27 C -0.53909(18) 0.16502(16) 0.11431(15) 0.0198(4) Uani 1 1 d . . .
H27A H -0.4782 0.1733 0.0629 0.030 Uiso 1 1 calc R . .
H27B H -0.5988 0.2209 0.1269 0.030 Uiso 1 1 calc R . .
H27C H -0.5878 0.0904 0.0854 0.030 Uiso 1 1 calc R . .
C28 C -0.55945(18) 0.16267(17) 0.29896(15) 0.0215(4) Uani 1 1 d . . .
H28A H -0.6065 0.0876 0.2673 0.032 Uiso 1 1 calc R . .
H28B H -0.6207 0.2175 0.3136 0.032 Uiso 1 1 calc R . .
H28C H -0.5119 0.1710 0.3661 0.032 Uiso 1 1 calc R . .
C29 C 0.00809(17) 0.11010(15) 0.23999(15) 0.0175(4) Uani 1 1 d . . .
H29 H 0.0178 0.1932 0.2717 0.021 Uiso 1 1 calc R . .
C30 C 0.0863(2) 0.0764(2) 0.14090(17) 0.0318(5) Uani 1 1 d . . .
H30A H 0.0759 -0.0048 0.1063 0.048 Uiso 1 1 calc R . .
H30B H 0.1776 0.1040 0.1627 0.048 Uiso 1 1 calc R . .
H30C H 0.0555 0.1086 0.0903 0.048 Uiso 1 1 calc R . .
C31 C 0.0603(2) 0.06957(18) 0.32489(18) 0.0289(5) Uani 1 1 d . . .
H31A H 0.0532 -0.0118 0.2956 0.043 Uiso 1 1 calc R . .
H31B H 0.0102 0.0939 0.3880 0.043 Uiso 1 1 calc R . .
H31C H 0.1510 0.1006 0.3455 0.043 Uiso 1 1 calc R . .
C32 C -0.25808(18) 0.29600(15) 0.50812(15) 0.0173(4) Uani 1 1 d . . .
H32A H -0.3128 0.2388 0.4493 0.026 Uiso 1 1 calc R . .
H32B H -0.2970 0.3064 0.5761 0.026 Uiso 1 1 calc R . .
H32C H -0.1725 0.2726 0.5112 0.026 Uiso 1 1 calc R . .
C33 C -0.36607(17) 0.44763(15) 0.49427(15) 0.0167(4) Uani 1 1 d . . .
H33A H -0.3485 0.5235 0.4951 0.025 Uiso 1 1 calc R . .
H33B H -0.4071 0.4493 0.5595 0.025 Uiso 1 1 calc R . .
H33C H -0.4238 0.4021 0.4312 0.025 Uiso 1 1 calc R . .
C34 C -0.6707(7) 0.9608(7) 0.4670(7) 0.062(2) Uani 0.50 1 d PU A -1
H34A H -0.6872 0.8856 0.4123 0.092 Uiso 0.50 1 calc PR A -1
H34B H -0.7069 1.0131 0.4401 0.092 Uiso 0.50 1 calc PR A -1
H34C H -0.7111 0.9621 0.5323 0.092 Uiso 0.50 1 calc PR A -1
C38 C -0.2631(3) 1.0516(3) 0.5278(3) 0.0480(16) Uani 0.50 1 d PG A -1
H38 H -0.1723 1.0715 0.5401 0.058 Uiso 0.50 1 calc PR A -1
C37 C -0.3185(3) 0.9959(3) 0.4238(2) 0.0413(13) Uani 0.50 1 d PG A -1
H37 H -0.2655 0.9777 0.3651 0.050 Uiso 0.50 1 calc PR A -1
C36 C -0.4512(3) 0.9669(3) 0.4058(2) 0.0318(11) Uani 0.50 1 d PG A -1
H36 H -0.4891 0.9288 0.3348 0.038 Uiso 0.50 1 calc PR A -1
C35 C -0.5287(2) 0.9935(4) 0.4917(3) 0.0498(15) Uani 0.50 1 d PGU A -1
C40 C -0.4734(4) 1.0492(4) 0.5956(3) 0.0493(15) Uani 0.50 1 d PGU A -1
H40 H -0.5263 1.0674 0.6544 0.059 Uiso 0.50 1 calc PR A -1
C39 C -0.3406(4) 1.0783(3) 0.6137(2) 0.0487(13) Uani 0.50 1 d PGU A -1
H39 H -0.3027 1.1163 0.6847 0.058 Uiso 0.50 1 calc PR A -1
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'
S S 0.1246 0.1234 '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_3
Si S Si 83.46(3) 2_566
N3 Si N1 113.39(7) .
N3 Si S 111.70(5) .
N1 Si S 118.51(5) .
N3 Si S 109.04(6) 2_566
N1 Si S 105.70(5) 2_566
S Si S 96.54(3) 2_566
C1 N1 C8 122.18(13) .
C1 N1 Si 110.55(11) .
C8 N1 Si 123.21(11) .
C1 N2 C20 124.96(14) .
C33 N3 C32 113.78(14) .
C33 N3 Si 120.99(11) .
C32 N3 Si 123.32(12) .
N2 C1 N1 113.54(14) .
N2 C1 C2 126.31(15) .
N1 C1 C2 120.12(14) .
C3 C2 C7 118.66(16) .
C3 C2 C1 120.48(15) .
C7 C2 C1 120.77(15) .
C4 C3 C2 120.92(17) .
C5 C4 C3 120.16(17) .
C4 C5 C6 119.48(17) .
C7 C6 C5 120.47(17) .
C6 C7 C2 120.31(16) .
C9 C8 C13 120.92(15) .
C9 C8 N1 119.68(15) .
C13 C8 N1 119.28(14) .
C10 C9 C8 118.01(16) .
C10 C9 C14 117.84(16) .
C8 C9 C14 124.11(15) .
C11 C10 C9 121.59(17) .
C12 C11 C10 119.64(17) .
C11 C12 C13 121.23(17) .
C12 C13 C8 118.38(16) .
C12 C13 C17 117.79(15) .
C8 C13 C17 123.76(15) .
C9 C14 C16 111.98(15) .
C9 C14 C15 110.38(15) .
C16 C14 C15 109.86(15) .
C13 C17 C19 113.09(15) .
C13 C17 C18 110.92(15) .
C19 C17 C18 108.01(14) .
C25 C20 C21 120.51(15) .
C25 C20 N2 116.70(15) .
C21 C20 N2 122.59(15) .
C22 C21 C20 118.01(16) .
C22 C21 C26 118.52(16) .
C20 C21 C26 123.47(15) .
C23 C22 C21 122.19(17) .
C22 C23 C24 119.12(17) .
C23 C24 C25 121.29(17) .
C24 C25 C20 118.82(16) .
C24 C25 C29 120.07(16) .
C20 C25 C29 121.11(15) .
C21 C26 C28 111.96(15) .
C21 C26 C27 110.97(14) .
C28 C26 C27 109.28(14) .
C25 C29 C31 111.17(16) .
C25 C29 C30 111.46(15) .
C31 C29 C30 111.14(16) .
C37 C38 C39 120.0 .
C38 C37 C36 120.0 .
C37 C36 C35 120.0 .
C40 C35 C36 120.0 .
C40 C35 C34 122.6(4) .
C36 C35 C34 117.4(4) .
C39 C40 C35 120.0 .
C40 C39 C38 120.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S Si 2.1243(7) .
S Si 2.1683(7) 2_566
Si N3 1.6990(15) .
Si N1 1.7831(14) .
Si S 2.1683(7) 2_566
N1 C1 1.401(2) .
N1 C8 1.459(2) .
N2 C1 1.288(2) .
N2 C20 1.422(2) .
N3 C33 1.450(2) .
N3 C32 1.456(2) .
C1 C2 1.490(2) .
C2 C3 1.392(2) .
C2 C7 1.399(2) .
C3 C4 1.389(2) .
C4 C5 1.385(3) .
C5 C6 1.391(3) .
C6 C7 1.388(2) .
C8 C9 1.412(2) .
C8 C13 1.412(2) .
C9 C10 1.397(2) .
C9 C14 1.526(2) .
C10 C11 1.386(3) .
C11 C12 1.384(3) .
C12 C13 1.397(2) .
C13 C17 1.526(2) .
C14 C16 1.531(3) .
C14 C15 1.538(2) .
C17 C19 1.537(2) .
C17 C18 1.545(2) .
C20 C25 1.413(2) .
C20 C21 1.414(2) .
C21 C22 1.397(2) .
C21 C26 1.520(2) .
C22 C23 1.381(3) .
C23 C24 1.393(3) .
C24 C25 1.393(2) .
C25 C29 1.524(2) .
C26 C28 1.532(2) .
C26 C27 1.537(2) .
C29 C31 1.526(3) .
C29 C30 1.533(3) .
C34 C35 1.493(7) .
C38 C37 1.3900 .
C38 C39 1.3900 .
C37 C36 1.3900 .
C36 C35 1.3900 .
C35 C40 1.3900 .
C40 C39 1.3900 .
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_4
Si S Si N3 -113.52(6) 2_566 .
Si S Si N1 111.86(6) 2_566 .
Si S Si S 0.0 2_566 2_566
N3 Si N1 C1 -63.61(12) . .
S Si N1 C1 70.30(11) . .
S Si N1 C1 177.00(9) 2_566 .
N3 Si N1 C8 138.69(12) . .
S Si N1 C8 -87.41(13) . .
S Si N1 C8 19.29(13) 2_566 .
N1 Si N3 C33 -53.24(15) . .
S Si N3 C33 169.71(11) . .
S Si N3 C33 64.23(14) 2_566 .
N1 Si N3 C32 110.06(14) . .
S Si N3 C32 -26.99(15) . .
S Si N3 C32 -132.47(13) 2_566 .
C20 N2 C1 N1 171.01(14) . .
C20 N2 C1 C2 -6.8(3) . .
C8 N1 C1 N2 152.98(15) . .
Si N1 C1 N2 -5.00(17) . .
C8 N1 C1 C2 -29.1(2) . .
Si N1 C1 C2 172.96(12) . .
N2 C1 C2 C3 137.38(18) . .
N1 C1 C2 C3 -40.3(2) . .
N2 C1 C2 C7 -39.1(3) . .
N1 C1 C2 C7 143.22(16) . .
C7 C2 C3 C4 -0.2(3) . .
C1 C2 C3 C4 -176.75(17) . .
C2 C3 C4 C5 0.1(3) . .
C3 C4 C5 C6 -0.1(3) . .
C4 C5 C6 C7 0.1(3) . .
C5 C6 C7 C2 -0.2(3) . .
C3 C2 C7 C6 0.3(3) . .
C1 C2 C7 C6 176.80(16) . .
C1 N1 C8 C9 -64.2(2) . .
Si N1 C8 C9 91.03(17) . .
C1 N1 C8 C13 119.69(17) . .
Si N1 C8 C13 -85.12(17) . .
C13 C8 C9 C10 4.0(2) . .
N1 C8 C9 C10 -172.05(15) . .
C13 C8 C9 C14 -173.85(16) . .
N1 C8 C9 C14 10.1(2) . .
C8 C9 C10 C11 0.3(3) . .
C14 C9 C10 C11 178.28(17) . .
C9 C10 C11 C12 -3.4(3) . .
C10 C11 C12 C13 2.2(3) . .
C11 C12 C13 C8 2.0(3) . .
C11 C12 C13 C17 -174.90(17) . .
C9 C8 C13 C12 -5.1(2) . .
N1 C8 C13 C12 170.96(15) . .
C9 C8 C13 C17 171.54(15) . .
N1 C8 C13 C17 -12.4(2) . .
C10 C9 C14 C16 60.7(2) . .
C8 C9 C14 C16 -121.45(18) . .
C10 C9 C14 C15 -62.1(2) . .
C8 C9 C14 C15 115.80(18) . .
C12 C13 C17 C19 -66.2(2) . .
C8 C13 C17 C19 117.11(18) . .
C12 C13 C17 C18 55.3(2) . .
C8 C13 C17 C18 -121.36(18) . .
C1 N2 C20 C25 119.58(18) . .
C1 N2 C20 C21 -65.6(2) . .
C25 C20 C21 C22 -2.0(2) . .
N2 C20 C21 C22 -176.70(15) . .
C25 C20 C21 C26 178.19(15) . .
N2 C20 C21 C26 3.5(3) . .
C20 C21 C22 C23 0.1(3) . .
C26 C21 C22 C23 179.90(17) . .
C21 C22 C23 C24 1.0(3) . .
C22 C23 C24 C25 -0.3(3) . .
C23 C24 C25 C20 -1.6(3) . .
C23 C24 C25 C29 178.72(17) . .
C21 C20 C25 C24 2.8(3) . .
N2 C20 C25 C24 177.76(15) . .
C21 C20 C25 C29 -177.57(16) . .
N2 C20 C25 C29 -2.6(2) . .
C22 C21 C26 C28 60.6(2) . .
C20 C21 C26 C28 -119.60(18) . .
C22 C21 C26 C27 -61.8(2) . .
C20 C21 C26 C27 117.99(18) . .
C24 C25 C29 C31 -61.3(2) . .
C20 C25 C29 C31 119.01(19) . .
C24 C25 C29 C30 63.3(2) . .
C20 C25 C29 C30 -116.39(19) . .
C39 C38 C37 C36 0.0 . .
C38 C37 C36 C35 0.0 . .
C37 C36 C35 C40 0.0 . .
C37 C36 C35 C34 179.6(6) . .
C36 C35 C40 C39 0.0 . .
C34 C35 C40 C39 -179.6(6) . .
C35 C40 C39 C38 0.0 . .
C37 C38 C39 C40 0.0 . .
