#------------------------------------------------------------------------------
#$Date: 2023-09-05 22:19:57 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286067 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/95/1569556.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_1569556
loop_
_publ_author_name
'Deka, Hemanta'
'Ritacco, Ida'
'Fridman, Natalia'
'Caporaso, Lucia'
'Eisen, Moris S.'
_publ_section_title
;
 Catalytic regeneration of metal-hydrides from their corresponding
 metal-alkoxides via the hydroboration of carbonates to obtain
 methanol and diols.
;
_journal_issue                   31
_journal_name_full               'Chemical science'
_journal_page_first              8369
_journal_page_last               8379
_journal_paper_doi               10.1039/d3sc01700a
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C41 H84 N6 Si6 Th, 0.5(C6 H14)'
_chemical_formula_sum            'C44 H91 N6 Si6 Th'
_chemical_formula_weight         1104.80
_chemical_name_common            'Moris703b (Hemanta Deka)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-12-18 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.951(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.8858(18)
_cell_length_b                   12.2278(11)
_cell_length_c                   24.084(2)
_cell_measurement_reflns_used    10035
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.107
_cell_measurement_theta_min      1.725
_cell_volume                     5663.8(9)
_computing_cell_refinement       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2010.7.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 95
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'APEX2 (Bruker AXS)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1171
_diffrn_reflns_av_unetI/netI     0.1147
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40006
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.107
_diffrn_reflns_theta_max         25.107
_diffrn_reflns_theta_min         1.725
_exptl_absorpt_coefficient_mu    2.792
_exptl_absorpt_correction_T_max  0.767
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_description       block
_exptl_crystal_F_000             2284
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.245
_refine_diff_density_min         -1.193
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         10035
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0228P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0805
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6030
_reflns_number_total             10035
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01700a2.cif
_cod_data_source_block           Moris703b
_cod_depositor_comments
'Adding full bibliography for 1569554--1569556.cif.'
_cod_original_cell_volume        5663.9(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1569556
_shelx_shelxl_version_number     2014/7
_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   0.730
_shelx_estimated_absorpt_t_max   0.787
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
Th1 Th 0.26186(2) 0.38184(2) 0.31737(2) 0.03298(8) Uani 1 1 d . . . . .
Si1 Si 0.14294(12) 0.16963(19) 0.27198(10) 0.0625(7) Uani 1 1 d . . . . .
Si2 Si 0.10995(12) 0.3069(2) 0.35755(11) 0.0684(7) Uani 1 1 d . . . . .
Si3 Si 0.19615(10) 0.64037(17) 0.31598(9) 0.0503(6) Uani 1 1 d . . . . .
Si4 Si 0.32452(10) 0.60847(18) 0.42643(9) 0.0506(5) Uani 1 1 d . . . . .
Si5 Si 0.35502(10) 0.21600(17) 0.44419(9) 0.0474(6) Uani 1 1 d . . . . .
Si6 Si 0.41680(11) 0.21284(17) 0.35380(10) 0.0519(6) Uani 1 1 d . . . . .
N3 N 0.2735(2) 0.4339(4) 0.2335(2) 0.0338(13) Uani 1 1 d . . . . .
N2 N 0.3392(3) 0.5388(4) 0.1896(2) 0.0409(14) Uani 1 1 d . . . . .
N1 N 0.2296(3) 0.4808(4) 0.1291(2) 0.0421(15) Uani 1 1 d . . . . .
N4 N 0.1631(2) 0.2823(4) 0.3186(2) 0.0415(14) Uani 1 1 d . . . . .
N5 N 0.2635(2) 0.5561(4) 0.3599(2) 0.0374(14) Uani 1 1 d . . . . .
N6 N 0.3522(2) 0.2623(4) 0.3754(2) 0.0371(14) Uani 1 1 d . . . . .
C1 C 0.2806(3) 0.4796(5) 0.1877(3) 0.0388(17) Uani 1 1 d . . . . .
C2 C 0.3312(4) 0.6474(5) 0.1605(3) 0.057(2) Uani 1 1 d . . . . .
H2A H 0.3714 0.6932 0.1850 0.069 Uiso 1 1 calc R U . . .
H2B H 0.2889 0.6823 0.1616 0.069 Uiso 1 1 calc R U . . .
C3 C 0.3258(4) 0.6482(7) 0.0969(3) 0.076(3) Uani 1 1 d . . . . .
H3A H 0.3656 0.6073 0.0945 0.091 Uiso 1 1 calc R U . . .
H3B H 0.3288 0.7246 0.0844 0.091 Uiso 1 1 calc R U . . .
C4 C 0.2583(4) 0.5975(6) 0.0537(3) 0.068(2) Uani 1 1 d . . . . .
H4A H 0.2189 0.6456 0.0506 0.082 Uiso 1 1 calc R U . . .
H4B H 0.2595 0.5916 0.0131 0.082 Uiso 1 1 calc R U . . .
C5 C 0.2470(4) 0.4850(6) 0.0748(3) 0.056(2) Uani 1 1 d . . . . .
H5A H 0.2091 0.4488 0.0411 0.067 Uiso 1 1 calc R U . . .
H5B H 0.2898 0.4415 0.0832 0.067 Uiso 1 1 calc R U . . .
C6 C 0.4089(4) 0.5163(6) 0.2321(3) 0.0453(19) Uani 1 1 d . . . . .
C7 C 0.4389(4) 0.5764(6) 0.2847(3) 0.049(2) Uani 1 1 d . . . . .
C8 C 0.5097(5) 0.5633(6) 0.3197(3) 0.061(2) Uani 1 1 d . . . . .
H8 H 0.5301 0.6057 0.3554 0.073 Uiso 1 1 calc R U . . .
C9 C 0.5508(4) 0.4916(8) 0.3046(4) 0.065(2) Uani 1 1 d . . . . .
C10 C 0.5199(4) 0.4293(7) 0.2535(4) 0.070(3) Uani 1 1 d . . . . .
H10 H 0.5474 0.3781 0.2428 0.084 Uiso 1 1 calc R U . . .
C11 C 0.4488(4) 0.4392(6) 0.2165(3) 0.051(2) Uani 1 1 d . . . . .
C12 C 0.3983(4) 0.6581(6) 0.3045(3) 0.066(2) Uani 1 1 d . . . . .
H12A H 0.3867 0.7213 0.2773 0.100 Uiso 1 1 calc R U . . .
H12B H 0.4263 0.6822 0.3457 0.100 Uiso 1 1 calc R U . . .
H12C H 0.3553 0.6241 0.3035 0.100 Uiso 1 1 calc R U . . .
C13 C 0.6279(4) 0.4819(7) 0.3416(4) 0.102(4) Uani 1 1 d . . . . .
H13A H 0.6428 0.5419 0.3709 0.153 Uiso 1 1 calc R U . . .
H13B H 0.6532 0.4857 0.3150 0.153 Uiso 1 1 calc R U . . .
H13C H 0.6376 0.4118 0.3631 0.153 Uiso 1 1 calc R U . . .
C14 C 0.4193(4) 0.3707(6) 0.1603(3) 0.074(2) Uani 1 1 d . . . . .
H14A H 0.3756 0.3372 0.1576 0.112 Uiso 1 1 calc R U . . .
H14B H 0.4526 0.3132 0.1616 0.112 Uiso 1 1 calc R U . . .
H14C H 0.4106 0.4171 0.1249 0.112 Uiso 1 1 calc R U . . .
C15 C 0.1599(4) 0.4429(7) 0.1147(3) 0.0439(19) Uani 1 1 d . . . . .
C16 C 0.1430(5) 0.3342(7) 0.0987(3) 0.057(2) Uani 1 1 d . . . . .
C17 C 0.0724(5) 0.3062(8) 0.0781(4) 0.081(3) Uani 1 1 d . . . . .
H17 H 0.0600 0.2325 0.0665 0.097 Uiso 1 1 calc R U . . .
C18 C 0.0207(5) 0.3770(11) 0.0736(4) 0.088(3) Uani 1 1 d . . . . .
C19 C 0.0399(4) 0.4841(9) 0.0894(3) 0.074(3) Uani 1 1 d . . . . .
H19 H 0.0047 0.5357 0.0864 0.089 Uiso 1 1 calc R U . . .
C20 C 0.1078(4) 0.5196(7) 0.1094(3) 0.055(2) Uani 1 1 d . . . . .
C21 C 0.1988(4) 0.2524(6) 0.1010(3) 0.080(3) Uani 1 1 d . . . . .
H21A H 0.2071 0.2572 0.0637 0.120 Uiso 1 1 calc R U . . .
H21B H 0.1834 0.1783 0.1052 0.120 Uiso 1 1 calc R U . . .
H21C H 0.2420 0.2689 0.1356 0.120 Uiso 1 1 calc R U . . .
C22 C -0.0541(4) 0.3404(9) 0.0518(4) 0.134(5) Uani 1 1 d . . . . .
H22A H -0.0572 0.2626 0.0412 0.201 Uiso 1 1 calc R U . . .
H22B H -0.0822 0.3830 0.0161 0.201 Uiso 1 1 calc R U . . .
H22C H -0.0715 0.3517 0.0837 0.201 Uiso 1 1 calc R U . . .
C23 C 0.1243(4) 0.6392(6) 0.1226(3) 0.078(3) Uani 1 1 d . . . . .
H23A H 0.1681 0.6467 0.1578 0.117 Uiso 1 1 calc R U . . .
H23B H 0.0868 0.6743 0.1308 0.117 Uiso 1 1 calc R U . . .
H23C H 0.1287 0.6742 0.0877 0.117 Uiso 1 1 calc R U . . .
C24 C 0.1333(5) 0.0374(7) 0.3068(4) 0.114(4) Uani 1 1 d . . . . .
H24A H 0.1748 0.0245 0.3435 0.171 Uiso 1 1 calc R U . . .
H24B H 0.1280 -0.0224 0.2782 0.171 Uiso 1 1 calc R U . . .
H24C H 0.0922 0.0406 0.3168 0.171 Uiso 1 1 calc R U . . .
C25 C 0.2153(4) 0.1495(6) 0.2450(3) 0.084(3) Uani 1 1 d . . . . .
H25A H 0.2250 0.2188 0.2293 0.127 Uiso 1 1 calc R U . . .
H25B H 0.2016 0.0943 0.2130 0.127 Uiso 1 1 calc R U . . .
H25C H 0.2572 0.1249 0.2787 0.127 Uiso 1 1 calc R U . . .
C26 C 0.0605(4) 0.1855(8) 0.2032(3) 0.120(4) Uani 1 1 d . . . . .
H26A H 0.0211 0.1600 0.2121 0.179 Uiso 1 1 calc R U . . .
H26B H 0.0636 0.1420 0.1701 0.179 Uiso 1 1 calc R U . . .
H26C H 0.0538 0.2627 0.1914 0.179 Uiso 1 1 calc R U . . .
C27 C 0.0160(4) 0.3164(9) 0.3084(4) 0.139(5) Uani 1 1 d . . . . .
H27A H 0.0099 0.3633 0.2738 0.209 Uiso 1 1 calc R U . . .
H27B H -0.0093 0.3476 0.3314 0.209 Uiso 1 1 calc R U . . .
H27C H -0.0021 0.2432 0.2942 0.209 Uiso 1 1 calc R U . . .
C28 C 0.1313(4) 0.4348(6) 0.4023(4) 0.081(3) Uani 1 1 d . . . . .
H28A H 0.1703 0.4713 0.3971 0.121 Uiso 1 1 calc R U . . .
H28B H 0.1440 0.4175 0.4450 0.121 Uiso 1 1 calc R U . . .
H28C H 0.0907 0.4833 0.3885 0.121 Uiso 1 1 calc R U . . .
C29 C 0.1154(5) 0.1953(7) 0.4143(4) 0.120(4) Uani 1 1 d . . . . .
H29A H 0.0880 0.1319 0.3931 0.181 Uiso 1 1 calc R U . . .
H29B H 0.0969 0.2230 0.4433 0.181 Uiso 1 1 calc R U . . .
H29C H 0.1640 0.1735 0.4358 0.181 Uiso 1 1 calc R U . . .
C30 C 0.1279(3) 0.5529(6) 0.2598(3) 0.059(2) Uani 1 1 d . . . . .
H30A H 0.1486 0.5116 0.2360 0.089 Uiso 1 1 calc R U . . .
H30B H 0.0904 0.5994 0.2329 0.089 Uiso 1 1 calc R U . . .
H30C H 0.1091 0.5019 0.2810 0.089 Uiso 1 1 calc R U . . .
C31 C 0.2222(4) 0.7475(6) 0.2724(3) 0.068(2) Uani 1 1 d . . . . .
H31A H 0.2573 0.7958 0.3006 0.101 Uiso 1 1 calc R U . . .
H31B H 0.1813 0.7906 0.2480 0.101 Uiso 1 1 calc R U . . .
H31C H 0.2415 0.7118 0.2459 0.101 Uiso 1 1 calc R U . . .
C32 C 0.1534(3) 0.7176(6) 0.3592(3) 0.070(2) Uani 1 1 d . . . . .
H32A H 0.1392 0.6664 0.3835 0.105 Uiso 1 1 calc R U . . .
H32B H 0.1125 0.7560 0.3310 0.105 Uiso 1 1 calc R U . . .
H32C H 0.1863 0.7708 0.3857 0.105 Uiso 1 1 calc R U . . .
C33 C 0.2956(4) 0.6006(6) 0.4903(3) 0.077(3) Uani 1 1 d . . . . .
H33A H 0.2583 0.6538 0.4841 0.115 Uiso 1 1 calc R U . . .
H33B H 0.3349 0.6170 0.5281 0.115 Uiso 1 1 calc R U . . .
H33C H 0.2784 0.5268 0.4924 0.115 Uiso 1 1 calc R U . . .
C34 C 0.3454(4) 0.7566(5) 0.4236(3) 0.067(2) Uani 1 1 d . . . . .
H34A H 0.3638 0.7681 0.3923 0.100 Uiso 1 1 calc R U . . .
H34B H 0.3802 0.7792 0.4628 0.100 Uiso 1 1 calc R U . . .
H34C H 0.3031 0.8002 0.4141 0.100 Uiso 1 1 calc R U . . .
C35 C 0.4081(3) 0.5317(6) 0.4477(3) 0.065(2) Uani 1 1 d . . . . .
H35A H 0.3997 0.4536 0.4509 0.098 Uiso 1 1 calc R U . . .
H35B H 0.4414 0.5585 0.4866 0.098 Uiso 1 1 calc R U . . .
H35C H 0.4271 0.5428 0.4168 0.098 Uiso 1 1 calc R U . . .
C39 C 0.4394(4) 0.0651(6) 0.3732(4) 0.095(3) Uani 1 1 d . . . . .
H39A H 0.4597 0.0565 0.4171 0.143 Uiso 1 1 calc R U . . .
H39B H 0.4730 0.0413 0.3565 0.143 Uiso 1 1 calc R U . . .
H39C H 0.3972 0.0205 0.3561 0.143 Uiso 1 1 calc R U . . .
C40 C 0.4984(3) 0.2935(7) 0.3876(3) 0.080(3) Uani 1 1 d . . . . .
H40A H 0.4878 0.3715 0.3797 0.120 Uiso 1 1 calc R U . . .
H40B H 0.5311 0.2706 0.3698 0.120 Uiso 1 1 calc R U . . .
H40C H 0.5191 0.2810 0.4313 0.120 Uiso 1 1 calc R U . . .
C41 C 0.3897(3) 0.2186(6) 0.2705(3) 0.062(2) Uani 1 1 d . . . . .
H41A H 0.3552 0.1614 0.2516 0.093 Uiso 1 1 calc R U . . .
H41B H 0.4303 0.2070 0.2604 0.093 Uiso 1 1 calc R U . . .
H41C H 0.3694 0.2904 0.2557 0.093 Uiso 1 1 calc R U . . .
C42 C 0.3195(4) 0.0757(6) 0.4408(4) 0.085(3) Uani 1 1 d . . . . .
H42A H 0.2723 0.0726 0.4095 0.127 Uiso 1 1 calc R U . . .
H42B H 0.3181 0.0571 0.4799 0.127 Uiso 1 1 calc R U . . .
H42C H 0.3492 0.0234 0.4312 0.127 Uiso 1 1 calc R U . . .
C43 C 0.3011(4) 0.3049(6) 0.4717(3) 0.072(2) Uani 1 1 d . . . . .
H43A H 0.3276 0.3705 0.4907 0.108 Uiso 1 1 calc R U . . .
H43B H 0.2888 0.2647 0.5013 0.108 Uiso 1 1 calc R U . . .
H43C H 0.2587 0.3264 0.4377 0.108 Uiso 1 1 calc R U . . .
C44 C 0.4434(3) 0.2190(7) 0.5065(3) 0.083(3) Uani 1 1 d . . . . .
H44A H 0.4734 0.1652 0.4983 0.124 Uiso 1 1 calc R U . . .
H44B H 0.4396 0.2012 0.5448 0.124 Uiso 1 1 calc R U . . .
H44C H 0.4635 0.2922 0.5090 0.124 Uiso 1 1 calc R U . . .
C36 C 0.03798(18) 0.9914(13) 0.0073(6) 0.255(8) Uani 1 1 d D . . . .
H36A H 0.0585 1.0630 0.0042 0.306 Uiso 1 1 calc R U . . .
H36B H 0.0423 0.9433 -0.0241 0.306 Uiso 1 1 calc R U . . .
C37 C 0.0810(8) 0.9431(11) 0.0676(6) 0.255(8) Uani 1 1 d . . . . .
H37A H 0.0795 0.9932 0.0994 0.306 Uiso 1 1 calc R U . . .
H37B H 0.0596 0.8732 0.0720 0.306 Uiso 1 1 calc R U . . .
C38 C 0.1543(9) 0.9227(11) 0.0779(7) 0.255(8) Uani 1 1 d . . . . .
H38A H 0.1566 0.8721 0.0472 0.382 Uiso 1 1 calc R U . . .
H38B H 0.1783 0.8905 0.1180 0.382 Uiso 1 1 calc R U . . .
H38C H 0.1767 0.9919 0.0754 0.382 Uiso 1 1 calc R U . . .
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'
Th Th -7.2400 8.8979 '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
N3 Th1 N5 98.48(18) . . ?
N3 Th1 N6 111.68(17) . . ?
N5 Th1 N6 115.36(16) . . ?
N3 Th1 N4 123.71(17) . . ?
N5 Th1 N4 108.65(17) . . ?
N6 Th1 N4 99.83(17) . . ?
N4 Si1 C24 116.2(3) . . ?
N4 Si1 C26 113.6(4) . . ?
C24 Si1 C26 105.3(4) . . ?
N4 Si1 C25 107.7(3) . . ?
C24 Si1 C25 106.4(4) . . ?
C26 Si1 C25 107.0(4) . . ?
N4 Si2 C28 113.7(3) . . ?
N4 Si2 C27 113.9(4) . . ?
C28 Si2 C27 105.8(4) . . ?
N4 Si2 C29 113.1(4) . . ?
C28 Si2 C29 104.7(4) . . ?
C27 Si2 C29 104.7(5) . . ?
N5 Si3 C32 114.3(3) . . ?
N5 Si3 C30 108.0(3) . . ?
C32 Si3 C30 107.3(3) . . ?
N5 Si3 C31 114.2(3) . . ?
C32 Si3 C31 105.2(3) . . ?
C30 Si3 C31 107.3(3) . . ?
N5 Si4 C33 112.8(3) . . ?
N5 Si4 C35 109.8(3) . . ?
C33 Si4 C35 108.5(3) . . ?
N5 Si4 C34 114.9(3) . . ?
C33 Si4 C34 103.6(3) . . ?
C35 Si4 C34 106.9(3) . . ?
N6 Si5 C42 113.4(3) . . ?
N6 Si5 C43 110.5(3) . . ?
C42 Si5 C43 105.5(4) . . ?
N6 Si5 C44 114.6(3) . . ?
C42 Si5 C44 107.8(4) . . ?
C43 Si5 C44 104.3(4) . . ?
N6 Si6 C40 111.7(3) . . ?
N6 Si6 C41 111.4(3) . . ?
C40 Si6 C41 107.1(3) . . ?
N6 Si6 C39 114.2(3) . . ?
C40 Si6 C39 107.6(4) . . ?
C41 Si6 C39 104.2(4) . . ?
C1 N3 Th1 171.1(5) . . ?
C1 N2 C6 123.2(5) . . ?
C1 N2 C2 120.6(5) . . ?
C6 N2 C2 113.9(5) . . ?
C1 N1 C15 122.7(6) . . ?
C1 N1 C5 122.5(6) . . ?
C15 N1 C5 111.9(5) . . ?
Si1 N4 Si2 116.5(3) . . ?
Si1 N4 Th1 112.9(3) . . ?
Si2 N4 Th1 130.6(3) . . ?
Si3 N5 Si4 118.3(3) . . ?
Si3 N5 Th1 113.7(2) . . ?
Si4 N5 Th1 128.0(2) . . ?
Si5 N6 Si6 115.7(3) . . ?
Si5 N6 Th1 119.3(3) . . ?
Si6 N6 Th1 125.0(3) . . ?
N3 C1 N1 124.7(6) . . ?
N3 C1 N2 125.6(6) . . ?
N1 C1 N2 109.7(6) . . ?
N2 C2 C3 116.1(6) . . ?
N2 C2 H2A 108.3 . . ?
C3 C2 H2A 108.3 . . ?
N2 C2 H2B 108.3 . . ?
C3 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
C2 C3 C4 112.2(6) . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C5 C4 C3 111.4(6) . . ?
C5 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
N1 C5 C4 116.7(6) . . ?
N1 C5 H5A 108.1 . . ?
C4 C5 H5A 108.1 . . ?
N1 C5 H5B 108.1 . . ?
C4 C5 H5B 108.1 . . ?
H5A C5 H5B 107.3 . . ?
C7 C6 C11 119.9(7) . . ?
C7 C6 N2 121.3(7) . . ?
C11 C6 N2 118.5(7) . . ?
C6 C7 C8 119.1(7) . . ?
C6 C7 C12 122.3(7) . . ?
C8 C7 C12 118.6(7) . . ?
C9 C8 C7 122.5(8) . . ?
C9 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
C8 C9 C10 117.9(8) . . ?
C8 C9 C13 121.8(9) . . ?
C10 C9 C13 120.3(9) . . ?
C9 C10 C11 121.9(8) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C6 C11 C10 118.6(8) . . ?
C6 C11 C14 122.6(7) . . ?
C10 C11 C14 118.7(7) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 120.7(7) . . ?
C16 C15 N1 119.9(8) . . ?
C20 C15 N1 118.9(7) . . ?
C15 C16 C17 116.7(8) . . ?
C15 C16 C21 120.7(8) . . ?
C17 C16 C21 122.5(8) . . ?
C18 C17 C16 124.6(9) . . ?
C18 C17 H17 117.7 . . ?
C16 C17 H17 117.7 . . ?
C17 C18 C19 116.6(9) . . ?
C17 C18 C22 121.5(12) . . ?
C19 C18 C22 121.9(11) . . ?
C18 C19 C20 123.0(9) . . ?
C18 C19 H19 118.5 . . ?
C20 C19 H19 118.5 . . ?
C19 C20 C15 118.4(8) . . ?
C19 C20 C23 120.0(8) . . ?
C15 C20 C23 121.6(7) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si2 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si3 C30 H30A 109.5 . . ?
Si3 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si3 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si3 C31 H31A 109.5 . . ?
Si3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si3 C32 H32A 109.5 . . ?
Si3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si4 C33 H33A 109.5 . . ?
Si4 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si4 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si4 C34 H34A 109.5 . . ?
Si4 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si4 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si4 C35 H35A 109.5 . . ?
Si4 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si4 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si6 C39 H39A 109.5 . . ?
Si6 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si6 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si6 C40 H40A 109.5 . . ?
Si6 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si6 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si6 C41 H41A 109.5 . . ?
Si6 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si6 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si5 C42 H42A 109.5 . . ?
Si5 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si5 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si5 C43 H43A 109.5 . . ?
Si5 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si5 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si5 C44 H44A 109.5 . . ?
Si5 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si5 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C36 C36 C37 117.5(14) 3_575 . ?
C36 C36 H36A 107.9 3_575 . ?
C37 C36 H36A 107.9 . . ?
C36 C36 H36B 107.9 3_575 . ?
C37 C36 H36B 107.9 . . ?
H36A C36 H36B 107.2 . . ?
C38 C37 C36 114.8(11) . . ?
C38 C37 H37A 108.6 . . ?
C36 C37 H37A 108.6 . . ?
C38 C37 H37B 108.6 . . ?
C36 C37 H37B 108.6 . . ?
H37A C37 H37B 107.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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
Th1 N3 2.220(5) . ?
Th1 N5 2.358(5) . ?
Th1 N6 2.366(5) . ?
Th1 N4 2.406(5) . ?
Si1 N4 1.722(5) . ?
Si1 C24 1.868(8) . ?
Si1 C26 1.876(7) . ?
Si1 C25 1.881(7) . ?
Si2 N4 1.737(6) . ?
Si2 C28 1.853(8) . ?
Si2 C27 1.857(8) . ?
Si2 C29 1.904(8) . ?
Si3 N5 1.732(5) . ?
Si3 C32 1.870(7) . ?
Si3 C30 1.872(6) . ?
Si3 C31 1.887(7) . ?
Si4 N5 1.735(5) . ?
Si4 C33 1.862(7) . ?
Si4 C35 1.870(7) . ?
Si4 C34 1.871(7) . ?
Si5 N6 1.730(5) . ?
Si5 C42 1.859(7) . ?
Si5 C43 1.863(7) . ?
Si5 C44 1.871(6) . ?
Si6 N6 1.733(5) . ?
Si6 C40 1.859(7) . ?
Si6 C41 1.860(6) . ?
Si6 C39 1.879(7) . ?
N3 C1 1.294(8) . ?
N2 C1 1.409(8) . ?
N2 C6 1.443(8) . ?
N2 C2 1.479(7) . ?
N1 C1 1.399(7) . ?
N1 C15 1.437(8) . ?
N1 C5 1.489(8) . ?
C2 C3 1.493(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.521(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.516(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.384(9) . ?
C6 C11 1.401(9) . ?
C7 C8 1.397(9) . ?
C7 C12 1.505(9) . ?
C8 C9 1.372(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.375(10) . ?
C9 C13 1.512(9) . ?
C10 C11 1.408(9) . ?
C10 H10 0.9500 . ?
C11 C14 1.506(9) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.390(9) . ?
C15 C20 1.404(9) . ?
C16 C17 1.401(10) . ?
C16 C21 1.521(9) . ?
C17 C18 1.356(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.378(12) . ?
C18 C22 1.509(10) . ?
C19 C20 1.378(10) . ?
C19 H19 0.9500 . ?
C20 C23 1.507(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C36 C36 1.4999(10) 3_575 ?
C36 C37 1.5000(10) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.473(17) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
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
C24 Si1 N4 Si2 -52.2(5) . . . . ?
C26 Si1 N4 Si2 70.2(4) . . . . ?
C25 Si1 N4 Si2 -171.5(4) . . . . ?
C24 Si1 N4 Th1 128.5(4) . . . . ?
C26 Si1 N4 Th1 -109.2(4) . . . . ?
C25 Si1 N4 Th1 9.2(4) . . . . ?
C28 Si2 N4 Si1 -175.9(3) . . . . ?
C27 Si2 N4 Si1 -54.5(5) . . . . ?
C29 Si2 N4 Si1 64.9(5) . . . . ?
C28 Si2 N4 Th1 3.3(5) . . . . ?
C27 Si2 N4 Th1 124.7(4) . . . . ?
C29 Si2 N4 Th1 -115.9(4) . . . . ?
C32 Si3 N5 Si4 -46.0(5) . . . . ?
C30 Si3 N5 Si4 -165.3(4) . . . . ?
C31 Si3 N5 Si4 75.3(4) . . . . ?
C32 Si3 N5 Th1 136.3(3) . . . . ?
C30 Si3 N5 Th1 16.9(4) . . . . ?
C31 Si3 N5 Th1 -102.4(3) . . . . ?
C33 Si4 N5 Si3 83.2(4) . . . . ?
C35 Si4 N5 Si3 -155.7(4) . . . . ?
C34 Si4 N5 Si3 -35.3(5) . . . . ?
C33 Si4 N5 Th1 -99.4(4) . . . . ?
C35 Si4 N5 Th1 21.6(5) . . . . ?
C34 Si4 N5 Th1 142.1(4) . . . . ?
C42 Si5 N6 Si6 -78.6(4) . . . . ?
C43 Si5 N6 Si6 163.1(3) . . . . ?
C44 Si5 N6 Si6 45.7(4) . . . . ?
C42 Si5 N6 Th1 99.9(4) . . . . ?
C43 Si5 N6 Th1 -18.4(4) . . . . ?
C44 Si5 N6 Th1 -135.8(3) . . . . ?
C40 Si6 N6 Si5 -83.9(4) . . . . ?
C41 Si6 N6 Si5 156.4(3) . . . . ?
C39 Si6 N6 Si5 38.6(5) . . . . ?
C40 Si6 N6 Th1 97.8(4) . . . . ?
C41 Si6 N6 Th1 -22.0(4) . . . . ?
C39 Si6 N6 Th1 -139.8(4) . . . . ?
C15 N1 C1 N3 8.3(10) . . . . ?
C5 N1 C1 N3 -150.8(6) . . . . ?
C15 N1 C1 N2 -169.6(6) . . . . ?
C5 N1 C1 N2 31.4(8) . . . . ?
C6 N2 C1 N3 30.2(10) . . . . ?
C2 N2 C1 N3 -131.5(7) . . . . ?
C6 N2 C1 N1 -151.9(6) . . . . ?
C2 N2 C1 N1 46.4(8) . . . . ?
C1 N2 C2 C3 -92.3(8) . . . . ?
C6 N2 C2 C3 104.4(7) . . . . ?
N2 C2 C3 C4 68.5(8) . . . . ?
C2 C3 C4 C5 -52.2(9) . . . . ?
C1 N1 C5 C4 -86.2(8) . . . . ?
C15 N1 C5 C4 112.7(7) . . . . ?
C3 C4 C5 N1 71.0(8) . . . . ?
C1 N2 C6 C7 -97.6(8) . . . . ?
C2 N2 C6 C7 65.2(8) . . . . ?
C1 N2 C6 C11 88.7(8) . . . . ?
C2 N2 C6 C11 -108.4(7) . . . . ?
C11 C6 C7 C8 3.5(10) . . . . ?
N2 C6 C7 C8 -170.1(6) . . . . ?
C11 C6 C7 C12 -178.4(6) . . . . ?
N2 C6 C7 C12 8.1(10) . . . . ?
C6 C7 C8 C9 -1.1(11) . . . . ?
C12 C7 C8 C9 -179.3(7) . . . . ?
C7 C8 C9 C10 -1.3(12) . . . . ?
C7 C8 C9 C13 177.4(7) . . . . ?
C8 C9 C10 C11 1.3(12) . . . . ?
C13 C9 C10 C11 -177.5(7) . . . . ?
C7 C6 C11 C10 -3.5(10) . . . . ?
N2 C6 C11 C10 170.3(6) . . . . ?
C7 C6 C11 C14 179.7(6) . . . . ?
N2 C6 C11 C14 -6.6(10) . . . . ?
C9 C10 C11 C6 1.1(11) . . . . ?
C9 C10 C11 C14 178.0(7) . . . . ?
C1 N1 C15 C16 -90.9(8) . . . . ?
C5 N1 C15 C16 70.1(8) . . . . ?
C1 N1 C15 C20 97.5(8) . . . . ?
C5 N1 C15 C20 -101.5(7) . . . . ?
C20 C15 C16 C17 -0.8(11) . . . . ?
N1 C15 C16 C17 -172.3(6) . . . . ?
C20 C15 C16 C21 176.4(6) . . . . ?
N1 C15 C16 C21 4.9(11) . . . . ?
C15 C16 C17 C18 -0.8(13) . . . . ?
C21 C16 C17 C18 -178.0(8) . . . . ?
C16 C17 C18 C19 1.5(14) . . . . ?
C16 C17 C18 C22 -179.2(7) . . . . ?
C17 C18 C19 C20 -0.5(13) . . . . ?
C22 C18 C19 C20 -179.9(7) . . . . ?
C18 C19 C20 C15 -1.0(12) . . . . ?
C18 C19 C20 C23 176.7(8) . . . . ?
C16 C15 C20 C19 1.7(11) . . . . ?
N1 C15 C20 C19 173.2(6) . . . . ?
C16 C15 C20 C23 -175.9(7) . . . . ?
N1 C15 C20 C23 -4.4(10) . . . . ?
C36 C36 C37 C38 176.8(14) 3_575 . . . ?
