# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Moris802b
_audit_block_doi                 10.5517/ccdc.csd.cc2bwfnb
_database_code_depnum_ccdc_archive 'CCDC 2171322'
loop_
_audit_author_name
_audit_author_address
'HEMANTA Deka'
;Technion Israel Institute of Technology
Israel
;
_audit_update_record             
;
2022-05-07 deposited with the CCDC.	2022-09-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            'Moris802b (Hemanta)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H82 N6 Si6 Th'
_chemical_formula_sum            'C40 H82 N6 Si6 Th'
_chemical_formula_weight         1047.69

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5815(6)
_cell_length_b                   12.1471(6)
_cell_length_c                   21.0110(11)
_cell_angle_alpha                99.3760(10)
_cell_angle_beta                 94.752(2)
_cell_angle_gamma                115.875(3)
_cell_volume                     2584.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9168
_cell_measurement_theta_min      0.997
_cell_measurement_theta_max      25.107

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_F_000             1076
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    3.056
_shelx_estimated_absorpt_T_min   0.657
_shelx_estimated_absorpt_T_max   0.711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_T_max  0.691
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'APEX2 (Bruker AXS)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 95
_diffrn_reflns_number            28443
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         0.997
_diffrn_reflns_theta_max         25.107
_diffrn_reflns_theta_full        25.107
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9168
_reflns_number_gt                8027
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service v2010.7.0.0'
_computing_cell_refinement       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0155P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9168
_refine_ls_number_parameters     509
_refine_ls_number_restraints     490
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0594
_refine_ls_wR_factor_gt          0.0577
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_restrained_S_all      0.954
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.60048(2) 0.75526(2) 0.23563(2) 0.02008(6) Uani 0.9810(7) 1 d . U P A 1
Th1A Th 0.6469(9) 0.8400(11) 0.2404(5) 0.035(2) Uani 0.0190(7) 1 d . U P A 2
Si1 Si 0.78573(11) 1.00323(9) 0.38586(6) 0.0364(3) Uani 1 1 d . U . . .
Si2 Si 0.49539(12) 0.85693(10) 0.36658(6) 0.0360(3) Uani 1 1 d . U . . .
Si3 Si 0.47184(11) 0.93751(9) 0.14868(6) 0.0358(3) Uani 1 1 d . U . . .
Si4 Si 0.40612(10) 0.67645(9) 0.08695(6) 0.0291(2) Uani 1 1 d . U . . .
Si5 Si 0.84505(10) 0.65855(10) 0.18028(6) 0.0355(3) Uani 1 1 d . U . . .
Si6 Si 0.86792(11) 0.90616(10) 0.16648(6) 0.0386(3) Uani 1 1 d . U . . .
N1 N 0.5111(3) 0.5780(2) 0.26628(15) 0.0226(7) Uani 1 1 d . U . . .
N2 N 0.3427(3) 0.3733(3) 0.26557(19) 0.0463(10) Uani 1 1 d . U . . .
N3 N 0.5243(3) 0.4353(3) 0.33356(18) 0.0407(9) Uani 1 1 d . U . . .
N4 N 0.6403(3) 0.8905(2) 0.33826(15) 0.0276(7) Uani 1 1 d . U . . .
N5 N 0.4883(3) 0.8037(2) 0.15228(15) 0.0263(7) Uani 1 1 d . U . . .
N6 N 0.7867(3) 0.7687(3) 0.19306(16) 0.0293(7) Uani 1 1 d . U . . .
C1 C 0.4658(3) 0.4751(3) 0.2871(2) 0.0285(9) Uani 1 1 d . U . . .
C2 C 0.3296(5) 0.2763(4) 0.2960(3) 0.080(2) Uani 1 1 d . U . . .
H2 H 0.2548 0.1971 0.2887 0.096 Uiso 1 1 calc R U . . .
C3 C 0.4382(5) 0.3131(4) 0.3364(3) 0.0745(18) Uani 1 1 d . U . . .
H3 H 0.4556 0.2645 0.3634 0.089 Uiso 1 1 calc R U . . .
C4 C 0.2414(3) 0.3594(3) 0.2158(2) 0.0336(9) Uani 1 1 d . U . . .
C5 C 0.1436(4) 0.3886(3) 0.2353(2) 0.0378(10) Uani 1 1 d . U . . .
C6 C 0.0414(4) 0.3631(4) 0.1872(2) 0.0421(10) Uani 1 1 d . U . . .
H6 H -0.0253 0.3836 0.1993 0.051 Uiso 1 1 calc R U . . .
C7 C 0.0309(4) 0.3096(4) 0.1230(2) 0.0407(10) Uani 1 1 d . U . . .
C8 C 0.1275(4) 0.2788(3) 0.1066(2) 0.0424(10) Uani 1 1 d . U . . .
H8 H 0.1210 0.2400 0.0624 0.051 Uiso 1 1 calc R U . . .
C9 C 0.2337(4) 0.3022(3) 0.1520(2) 0.0351(9) Uani 1 1 d . U . . .
C10 C 0.1458(5) 0.4391(4) 0.3062(3) 0.0649(14) Uani 1 1 d . U . . .
H10A H 0.1143 0.3699 0.3290 0.097 Uiso 1 1 calc R U . . .
H10B H 0.0894 0.4802 0.3088 0.097 Uiso 1 1 calc R U . . .
H10C H 0.2351 0.5001 0.3270 0.097 Uiso 1 1 calc R U . . .
C11 C -0.0812(4) 0.2846(5) 0.0714(3) 0.0716(17) Uani 1 1 d . U . . .
H11A H -0.1467 0.3004 0.0923 0.107 Uiso 1 1 calc R U . . .
H11B H -0.1204 0.1969 0.0472 0.107 Uiso 1 1 calc R U . . .
H11C H -0.0494 0.3401 0.0410 0.107 Uiso 1 1 calc R U . . .
C12 C 0.3344(4) 0.2613(4) 0.1337(3) 0.0633(16) Uani 1 1 d . U . . .
H12A H 0.4216 0.3284 0.1536 0.095 Uiso 1 1 calc R U . . .
H12B H 0.3273 0.2432 0.0859 0.095 Uiso 1 1 calc R U . . .
H12C H 0.3196 0.1855 0.1496 0.095 Uiso 1 1 calc R U . . .
C13 C 0.6487(3) 0.5014(3) 0.3812(2) 0.0294(9) Uani 1 1 d . U . . .
C14 C 0.7291(4) 0.4302(4) 0.3693(2) 0.0447(11) Uani 1 1 d . U . . .
H14A H 0.6760 0.3411 0.3705 0.054 Uiso 1 1 calc R U . . .
H14B H 0.7543 0.4334 0.3255 0.054 Uiso 1 1 calc R U . . .
C15 C 0.8515(4) 0.4890(4) 0.4220(3) 0.0483(12) Uani 1 1 d . U . . .
H15 H 0.9032 0.4418 0.4139 0.058 Uiso 1 1 calc R U . . .
C16 C 0.9331(4) 0.6246(4) 0.4183(3) 0.0624(15) Uani 1 1 d . U . . .
H16A H 0.9588 0.6280 0.3746 0.075 Uiso 1 1 calc R U . . .
H16B H 1.0133 0.6636 0.4517 0.075 Uiso 1 1 calc R U . . .
C17 C 0.8538(4) 0.6964(4) 0.4303(3) 0.0510(12) Uani 1 1 d . U . . .
H17 H 0.9080 0.7858 0.4283 0.061 Uiso 1 1 calc R U . . .
C18 C 0.7311(4) 0.6375(3) 0.3772(2) 0.0338(9) Uani 1 1 d . U . . .
H18A H 0.6803 0.6848 0.3841 0.041 Uiso 1 1 calc R U . . .
H18B H 0.7562 0.6407 0.3334 0.041 Uiso 1 1 calc R U . . .
C19 C 0.6150(4) 0.4986(4) 0.4493(2) 0.0453(11) Uani 1 1 d . U . . .
H19A H 0.5606 0.4106 0.4520 0.054 Uiso 1 1 calc R U . . .
H19B H 0.5639 0.5451 0.4578 0.054 Uiso 1 1 calc R U . . .
C20 C 0.7375(5) 0.5570(4) 0.5013(2) 0.0531(12) Uani 1 1 d . U . . .
H20 H 0.7125 0.5532 0.5456 0.064 Uiso 1 1 calc R U . . .
C21 C 0.8174(5) 0.6913(4) 0.4981(3) 0.0658(15) Uani 1 1 d . U . . .
H21A H 0.8973 0.7306 0.5317 0.079 Uiso 1 1 calc R U . . .
H21B H 0.7668 0.7384 0.5070 0.079 Uiso 1 1 calc R U . . .
C22 C 0.8142(4) 0.4836(4) 0.4884(2) 0.0512(12) Uani 1 1 d . U . . .
H22A H 0.8935 0.5198 0.5222 0.061 Uiso 1 1 calc R U . . .
H22B H 0.7605 0.3952 0.4906 0.061 Uiso 1 1 calc R U . . .
C23 C 0.7938(5) 1.0023(4) 0.4745(2) 0.0555(12) Uani 1 1 d . U . . .
H23A H 0.7318 1.0288 0.4920 0.083 Uiso 1 1 calc R U . . .
H23B H 0.8821 1.0601 0.4980 0.083 Uiso 1 1 calc R U . . .
H23C H 0.7715 0.9173 0.4803 0.083 Uiso 1 1 calc R U . . .
C24 C 0.8150(5) 1.1667(3) 0.3811(2) 0.0510(12) Uani 1 1 d . U . . .
H24A H 0.8165 1.1752 0.3355 0.077 Uiso 1 1 calc R U . . .
H24B H 0.8987 1.2279 0.4083 0.077 Uiso 1 1 calc R U . . .
H24C H 0.7449 1.1820 0.3969 0.077 Uiso 1 1 calc R U . . .
C25 C 0.9277(4) 0.9821(4) 0.3609(2) 0.0472(11) Uani 1 1 d . U . . .
H25A H 0.8960 0.9000 0.3312 0.071 Uiso 1 1 calc R U . . .
H25B H 0.9839 0.9870 0.3999 0.071 Uiso 1 1 calc R U . . .
H25C H 0.9775 1.0483 0.3387 0.071 Uiso 1 1 calc R U . . .
C26 C 0.4808(5) 1.0014(4) 0.4033(3) 0.0612(14) Uani 1 1 d . U . . .
H26A H 0.5458 1.0472 0.4433 0.092 Uiso 1 1 calc R U . . .
H26B H 0.3933 0.9768 0.4139 0.092 Uiso 1 1 calc R U . . .
H26C H 0.4956 1.0554 0.3718 0.092 Uiso 1 1 calc R U . . .
C27 C 0.4652(5) 0.7564(4) 0.4285(2) 0.0533(12) Uani 1 1 d . U . . .
H27A H 0.4619 0.6760 0.4088 0.080 Uiso 1 1 calc R U . . .
H27B H 0.3821 0.7415 0.4427 0.080 Uiso 1 1 calc R U . . .
H27C H 0.5358 0.7993 0.4664 0.080 Uiso 1 1 calc R U . . .
C28 C 0.3548(4) 0.7642(4) 0.2965(2) 0.0419(10) Uani 1 1 d . U . . .
H28A H 0.3621 0.8138 0.2632 0.063 Uiso 1 1 calc R U . . .
H28B H 0.2726 0.7447 0.3127 0.063 Uiso 1 1 calc R U . . .
H28C H 0.3565 0.6860 0.2772 0.063 Uiso 1 1 calc R U . . .
C29 C 0.5172(5) 1.0472(4) 0.2300(2) 0.0584(13) Uani 1 1 d . U . . .
H29A H 0.4402 1.0260 0.2512 0.088 Uiso 1 1 calc R U . . .
H29B H 0.5503 1.1335 0.2241 0.088 Uiso 1 1 calc R U . . .
H29C H 0.5848 1.0397 0.2576 0.088 Uiso 1 1 calc R U . . .
C30 C 0.3011(4) 0.9016(4) 0.1161(3) 0.0668(16) Uani 1 1 d . U . . .
H30A H 0.2768 0.8546 0.0705 0.100 Uiso 1 1 calc R U . . .
H30B H 0.2952 0.9801 0.1183 0.100 Uiso 1 1 calc R U . . .
H30C H 0.2417 0.8511 0.1425 0.100 Uiso 1 1 calc R U . . .
C31 C 0.5743(5) 1.0324(4) 0.0943(3) 0.0575(13) Uani 1 1 d . U . . .
H31A H 0.6665 1.0614 0.1112 0.086 Uiso 1 1 calc R U . . .
H31B H 0.5583 1.1051 0.0933 0.086 Uiso 1 1 calc R U . . .
H31C H 0.5516 0.9805 0.0499 0.086 Uiso 1 1 calc R U . . .
C32 C 0.4270(4) 0.7141(4) 0.0046(2) 0.0463(11) Uani 1 1 d . U . . .
H32A H 0.3900 0.7710 -0.0019 0.069 Uiso 1 1 calc R U . . .
H32B H 0.3819 0.6365 -0.0294 0.069 Uiso 1 1 calc R U . . .
H32C H 0.5199 0.7545 0.0020 0.069 Uiso 1 1 calc R U . . .
C33 C 0.2282(4) 0.5901(4) 0.0869(2) 0.0465(12) Uani 1 1 d . U . . .
H33A H 0.2140 0.5692 0.1297 0.070 Uiso 1 1 calc R U . . .
H33B H 0.1898 0.5127 0.0527 0.070 Uiso 1 1 calc R U . . .
H33C H 0.1870 0.6428 0.0784 0.070 Uiso 1 1 calc R U . . .
C34 C 0.4731(4) 0.5619(3) 0.0926(2) 0.0382(10) Uani 1 1 d . U . . .
H34A H 0.5649 0.6003 0.0876 0.057 Uiso 1 1 calc R U . . .
H34B H 0.4236 0.4862 0.0577 0.057 Uiso 1 1 calc R U . . .
H34C H 0.4657 0.5393 0.1353 0.057 Uiso 1 1 calc R U . . .
C35 C 0.9941(4) 0.7044(4) 0.2412(3) 0.0538(13) Uani 1 1 d . U . . .
H35A H 1.0673 0.7769 0.2320 0.081 Uiso 1 1 calc R U . . .
H35B H 1.0150 0.6340 0.2380 0.081 Uiso 1 1 calc R U . . .
H35C H 0.9782 0.7265 0.2854 0.081 Uiso 1 1 calc R U . . .
C36 C 0.8889(5) 0.6374(4) 0.0965(3) 0.0546(13) Uani 1 1 d . U . . .
H36A H 0.8116 0.6088 0.0631 0.082 Uiso 1 1 calc R U . . .
H36B H 0.9214 0.5747 0.0916 0.082 Uiso 1 1 calc R U . . .
H36C H 0.9568 0.7175 0.0911 0.082 Uiso 1 1 calc R U . . .
C37 C 0.7220(4) 0.4994(3) 0.1859(2) 0.0404(10) Uani 1 1 d . U . . .
H37A H 0.6828 0.5063 0.2250 0.061 Uiso 1 1 calc R U . . .
H37B H 0.7646 0.4458 0.1889 0.061 Uiso 1 1 calc R U . . .
H37C H 0.6540 0.4625 0.1468 0.061 Uiso 1 1 calc R U . . .
C38 C 0.8254(5) 0.8891(4) 0.0771(3) 0.0652(14) Uani 1 1 d . U . . .
H38A H 0.8544 0.8322 0.0532 0.098 Uiso 1 1 calc R U . . .
H38B H 0.8686 0.9714 0.0662 0.098 Uiso 1 1 calc R U . . .
H38C H 0.7308 0.8548 0.0648 0.098 Uiso 1 1 calc R U . . .
C39 C 1.0492(4) 0.9796(4) 0.1875(3) 0.0639(15) Uani 1 1 d . U . . .
H39A H 1.0746 0.9788 0.2331 0.096 Uiso 1 1 calc R U . . .
H39B H 1.0867 1.0664 0.1822 0.096 Uiso 1 1 calc R U . . .
H39C H 1.0817 0.9321 0.1584 0.096 Uiso 1 1 calc R U . . .
C40 C 0.8246(4) 1.0286(3) 0.2087(2) 0.0463(11) Uani 1 1 d . U . . .
H40A H 0.7299 0.9921 0.2062 0.069 Uiso 1 1 calc R U . . .
H40B H 0.8541 1.0994 0.1870 0.069 Uiso 1 1 calc R U . . .
H40C H 0.8672 1.0579 0.2547 0.069 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N1 2.177(3) . ?
Th1 N6 2.353(3) . ?
Th1 N4 2.362(3) . ?
Th1 N5 2.393(3) . ?
Th1A N4 2.066(9) . ?
Th1A N5 2.336(10) . ?
Th1A N6 2.360(8) . ?
Th1A N1 3.039(12) . ?
Si1 N4 1.724(3) . ?
Si1 C23 1.860(5) . ?
Si1 C25 1.874(4) . ?
Si1 C24 1.885(4) . ?
Si2 N4 1.728(3) . ?
Si2 C27 1.878(4) . ?
Si2 C26 1.882(4) . ?
Si2 C28 1.884(4) . ?
Si3 N5 1.730(3) . ?
Si3 C29 1.863(5) . ?
Si3 C30 1.870(5) . ?
Si3 C31 1.872(4) . ?
Si4 N5 1.728(3) . ?
Si4 C33 1.860(4) . ?
Si4 C32 1.868(4) . ?
Si4 C34 1.880(3) . ?
Si5 N6 1.738(3) . ?
Si5 C37 1.865(4) . ?
Si5 C35 1.868(5) . ?
Si5 C36 1.881(5) . ?
Si6 N6 1.733(3) . ?
Si6 C38 1.855(5) . ?
Si6 C39 1.867(4) . ?
Si6 C40 1.883(4) . ?
N1 C1 1.294(4) . ?
N2 C2 1.387(5) . ?
N2 C1 1.392(4) . ?
N2 C4 1.437(5) . ?
N3 C3 1.396(5) . ?
N3 C1 1.405(5) . ?
N3 C13 1.487(5) . ?
C2 C3 1.309(7) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.382(6) . ?
C4 C5 1.399(5) . ?
C5 C6 1.377(6) . ?
C5 C10 1.510(6) . ?
C6 C7 1.371(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.377(6) . ?
C7 C11 1.506(6) . ?
C8 C9 1.384(6) . ?
C8 H8 0.9500 . ?
C9 C12 1.508(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C19 1.518(6) . ?
C13 C18 1.527(5) . ?
C13 C14 1.531(5) . ?
C14 C15 1.531(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C22 1.497(7) . ?
C15 C16 1.519(5) . ?
C15 H15 1.0000 . ?
C16 C17 1.527(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C21 1.522(7) . ?
C17 C18 1.538(5) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.523(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.501(6) . ?
C20 C22 1.519(6) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
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 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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 . ?

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
N1 Th1 N6 108.02(10) . . ?
N1 Th1 N4 97.89(10) . . ?
N6 Th1 N4 115.72(10) . . ?
N1 Th1 N5 122.00(10) . . ?
N6 Th1 N5 102.84(10) . . ?
N4 Th1 N5 111.10(10) . . ?
N4 Th1A N5 125.8(4) . . ?
N4 Th1A N6 128.8(4) . . ?
N5 Th1A N6 104.4(4) . . ?
N4 Th1A N1 81.9(3) . . ?
N5 Th1A N1 95.2(4) . . ?
N6 Th1A N1 84.6(3) . . ?
N4 Si1 C23 113.44(19) . . ?
N4 Si1 C25 111.72(17) . . ?
C23 Si1 C25 106.2(2) . . ?
N4 Si1 C24 111.89(18) . . ?
C23 Si1 C24 105.1(2) . . ?
C25 Si1 C24 108.0(2) . . ?
N4 Si2 C27 113.74(18) . . ?
N4 Si2 C26 113.16(19) . . ?
C27 Si2 C26 107.8(2) . . ?
N4 Si2 C28 109.55(17) . . ?
C27 Si2 C28 105.3(2) . . ?
C26 Si2 C28 106.8(2) . . ?
N5 Si3 C29 113.18(17) . . ?
N5 Si3 C30 112.51(17) . . ?
C29 Si3 C30 106.0(2) . . ?
N5 Si3 C31 113.58(18) . . ?
C29 Si3 C31 105.6(2) . . ?
C30 Si3 C31 105.2(2) . . ?
N5 Si4 C33 113.63(19) . . ?
N5 Si4 C32 114.68(17) . . ?
C33 Si4 C32 107.5(2) . . ?
N5 Si4 C34 108.15(16) . . ?
C33 Si4 C34 106.51(18) . . ?
C32 Si4 C34 105.8(2) . . ?
N6 Si5 C37 112.36(16) . . ?
N6 Si5 C35 111.52(18) . . ?
C37 Si5 C35 107.6(2) . . ?
N6 Si5 C36 112.43(18) . . ?
C37 Si5 C36 105.3(2) . . ?
C35 Si5 C36 107.2(2) . . ?
N6 Si6 C38 113.8(2) . . ?
N6 Si6 C39 114.55(19) . . ?
C38 Si6 C39 107.4(3) . . ?
N6 Si6 C40 109.20(17) . . ?
C38 Si6 C40 106.8(2) . . ?
C39 Si6 C40 104.4(2) . . ?
C1 N1 Th1 175.9(3) . . ?
C1 N1 Th1A 170.2(3) . . ?
C2 N2 C1 110.6(3) . . ?
C2 N2 C4 121.5(3) . . ?
C1 N2 C4 127.8(3) . . ?
C3 N3 C1 109.3(3) . . ?
C3 N3 C13 118.1(3) . . ?
C1 N3 C13 132.4(3) . . ?
Si1 N4 Si2 120.18(18) . . ?
Si1 N4 Th1A 115.3(3) . . ?
Si2 N4 Th1A 122.2(3) . . ?
Si1 N4 Th1 129.89(16) . . ?
Si2 N4 Th1 109.84(14) . . ?
Si4 N5 Si3 117.14(17) . . ?
Si4 N5 Th1A 130.6(3) . . ?
Si3 N5 Th1A 111.5(3) . . ?
Si4 N5 Th1 111.32(12) . . ?
Si3 N5 Th1 131.48(16) . . ?
Si6 N6 Si5 117.45(17) . . ?
Si6 N6 Th1 112.95(14) . . ?
Si5 N6 Th1 129.45(15) . . ?
Si6 N6 Th1A 92.1(3) . . ?
Si5 N6 Th1A 150.1(3) . . ?
N1 C1 N2 126.1(3) . . ?
N1 C1 N3 130.8(3) . . ?
N2 C1 N3 103.1(3) . . ?
C3 C2 N2 108.1(4) . . ?
C3 C2 H2 126.0 . . ?
N2 C2 H2 126.0 . . ?
C2 C3 N3 108.9(4) . . ?
C2 C3 H3 125.6 . . ?
N3 C3 H3 125.6 . . ?
C9 C4 C5 121.9(4) . . ?
C9 C4 N2 119.2(4) . . ?
C5 C4 N2 118.2(4) . . ?
C6 C5 C4 116.9(4) . . ?
C6 C5 C10 121.3(4) . . ?
C4 C5 C10 121.8(4) . . ?
C7 C6 C5 123.4(4) . . ?
C7 C6 H6 118.3 . . ?
C5 C6 H6 118.3 . . ?
C6 C7 C8 117.5(4) . . ?
C6 C7 C11 122.2(4) . . ?
C8 C7 C11 120.3(5) . . ?
C7 C8 C9 122.5(4) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C4 C9 C8 117.7(4) . . ?
C4 C9 C12 120.7(4) . . ?
C8 C9 C12 121.5(4) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 C19 107.5(3) . . ?
N3 C13 C18 113.8(3) . . ?
C19 C13 C18 109.0(3) . . ?
N3 C13 C14 109.0(3) . . ?
C19 C13 C14 108.6(3) . . ?
C18 C13 C14 108.8(3) . . ?
C15 C14 C13 110.0(3) . . ?
C15 C14 H14A 109.7 . . ?
C13 C14 H14A 109.7 . . ?
C15 C14 H14B 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C22 C15 C16 109.9(4) . . ?
C22 C15 C14 110.0(4) . . ?
C16 C15 C14 108.9(4) . . ?
C22 C15 H15 109.4 . . ?
C16 C15 H15 109.4 . . ?
C14 C15 H15 109.4 . . ?
C15 C16 C17 109.3(4) . . ?
C15 C16 H16A 109.8 . . ?
C17 C16 H16A 109.8 . . ?
C15 C16 H16B 109.8 . . ?
C17 C16 H16B 109.8 . . ?
H16A C16 H16B 108.3 . . ?
C21 C17 C16 108.7(4) . . ?
C21 C17 C18 110.8(4) . . ?
C16 C17 C18 109.6(4) . . ?
C21 C17 H17 109.2 . . ?
C16 C17 H17 109.2 . . ?
C18 C17 H17 109.2 . . ?
C13 C18 C17 108.7(3) . . ?
C13 C18 H18A 109.9 . . ?
C17 C18 H18A 109.9 . . ?
C13 C18 H18B 109.9 . . ?
C17 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
C13 C19 C20 111.2(4) . . ?
C13 C19 H19A 109.4 . . ?
C20 C19 H19A 109.4 . . ?
C13 C19 H19B 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C21 C20 C22 110.5(4) . . ?
C21 C20 C19 108.9(4) . . ?
C22 C20 C19 108.9(4) . . ?
C21 C20 H20 109.5 . . ?
C22 C20 H20 109.5 . . ?
C19 C20 H20 109.5 . . ?
C20 C21 C17 109.2(4) . . ?
C20 C21 H21A 109.8 . . ?
C17 C21 H21A 109.8 . . ?
C20 C21 H21B 109.8 . . ?
C17 C21 H21B 109.8 . . ?
H21A C21 H21B 108.3 . . ?
C15 C22 C20 109.5(3) . . ?
C15 C22 H22A 109.8 . . ?
C20 C22 H22A 109.8 . . ?
C15 C22 H22B 109.8 . . ?
C20 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si1 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 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si2 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 . . ?
Si3 C29 H29A 109.5 . . ?
Si3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si3 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 . . ?
Si4 C32 H32A 109.5 . . ?
Si4 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si4 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 . . ?
Si5 C35 H35A 109.5 . . ?
Si5 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si5 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si5 C36 H36A 109.5 . . ?
Si5 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si5 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si5 C37 H37A 109.5 . . ?
Si5 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si5 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si6 C38 H38A 109.5 . . ?
Si6 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si6 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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 . . ?

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
C23 Si1 N4 Si2 38.8(2) . . . . ?
C25 Si1 N4 Si2 158.80(19) . . . . ?
C24 Si1 N4 Si2 -79.9(2) . . . . ?
C23 Si1 N4 Th1A -157.9(4) . . . . ?
C25 Si1 N4 Th1A -37.9(4) . . . . ?
C24 Si1 N4 Th1A 83.4(4) . . . . ?
C23 Si1 N4 Th1 -137.3(2) . . . . ?
C25 Si1 N4 Th1 -17.3(2) . . . . ?
C24 Si1 N4 Th1 104.0(2) . . . . ?
C27 Si2 N4 Si1 -77.4(2) . . . . ?
C26 Si2 N4 Si1 46.0(3) . . . . ?
C28 Si2 N4 Si1 165.10(18) . . . . ?
C27 Si2 N4 Th1A 120.4(4) . . . . ?
C26 Si2 N4 Th1A -116.1(4) . . . . ?
C28 Si2 N4 Th1A 2.9(4) . . . . ?
C27 Si2 N4 Th1 99.4(2) . . . . ?
C26 Si2 N4 Th1 -137.2(2) . . . . ?
C28 Si2 N4 Th1 -18.11(18) . . . . ?
C33 Si4 N5 Si3 -76.2(2) . . . . ?
C32 Si4 N5 Si3 48.0(3) . . . . ?
C34 Si4 N5 Si3 165.73(19) . . . . ?
C33 Si4 N5 Th1A 114.3(4) . . . . ?
C32 Si4 N5 Th1A -121.4(4) . . . . ?
C34 Si4 N5 Th1A -3.7(4) . . . . ?
C33 Si4 N5 Th1 101.34(18) . . . . ?
C32 Si4 N5 Th1 -134.41(18) . . . . ?
C34 Si4 N5 Th1 -16.7(2) . . . . ?
C29 Si3 N5 Si4 161.4(2) . . . . ?
C30 Si3 N5 Si4 41.3(3) . . . . ?
C31 Si3 N5 Si4 -78.2(2) . . . . ?
C29 Si3 N5 Th1A -27.2(3) . . . . ?
C30 Si3 N5 Th1A -147.3(3) . . . . ?
C31 Si3 N5 Th1A 93.3(3) . . . . ?
C29 Si3 N5 Th1 -15.6(3) . . . . ?
C30 Si3 N5 Th1 -135.7(3) . . . . ?
C31 Si3 N5 Th1 104.9(2) . . . . ?
C38 Si6 N6 Si5 79.0(3) . . . . ?
C39 Si6 N6 Si5 -45.1(3) . . . . ?
C40 Si6 N6 Si5 -161.8(2) . . . . ?
C38 Si6 N6 Th1 -97.0(2) . . . . ?
C39 Si6 N6 Th1 138.9(2) . . . . ?
C40 Si6 N6 Th1 22.3(2) . . . . ?
C38 Si6 N6 Th1A -105.3(3) . . . . ?
C39 Si6 N6 Th1A 130.6(3) . . . . ?
C40 Si6 N6 Th1A 13.9(3) . . . . ?
C37 Si5 N6 Si6 -161.6(2) . . . . ?
C35 Si5 N6 Si6 77.4(3) . . . . ?
C36 Si5 N6 Si6 -43.0(3) . . . . ?
C37 Si5 N6 Th1 13.6(3) . . . . ?
C35 Si5 N6 Th1 -107.4(2) . . . . ?
C36 Si5 N6 Th1 132.2(2) . . . . ?
C37 Si5 N6 Th1A 27.1(6) . . . . ?
C35 Si5 N6 Th1A -93.9(6) . . . . ?
C36 Si5 N6 Th1A 145.7(6) . . . . ?
C2 N2 C1 N1 176.8(4) . . . . ?
C4 N2 C1 N1 1.1(7) . . . . ?
C2 N2 C1 N3 -1.8(5) . . . . ?
C4 N2 C1 N3 -177.5(4) . . . . ?
C3 N3 C1 N1 -176.5(4) . . . . ?
C13 N3 C1 N1 9.7(7) . . . . ?
C3 N3 C1 N2 2.0(5) . . . . ?
C13 N3 C1 N2 -171.8(4) . . . . ?
C1 N2 C2 C3 0.9(7) . . . . ?
C4 N2 C2 C3 177.0(5) . . . . ?
N2 C2 C3 N3 0.4(8) . . . . ?
C1 N3 C3 C2 -1.5(7) . . . . ?
C13 N3 C3 C2 173.2(5) . . . . ?
C2 N2 C4 C9 -83.0(6) . . . . ?
C1 N2 C4 C9 92.3(5) . . . . ?
C2 N2 C4 C5 88.3(5) . . . . ?
C1 N2 C4 C5 -96.5(5) . . . . ?
C9 C4 C5 C6 -3.0(5) . . . . ?
N2 C4 C5 C6 -174.0(3) . . . . ?
C9 C4 C5 C10 173.8(3) . . . . ?
N2 C4 C5 C10 2.8(5) . . . . ?
C4 C5 C6 C7 1.2(6) . . . . ?
C10 C5 C6 C7 -175.6(4) . . . . ?
C5 C6 C7 C8 0.9(6) . . . . ?
C5 C6 C7 C11 -179.1(4) . . . . ?
C6 C7 C8 C9 -1.3(5) . . . . ?
C11 C7 C8 C9 178.7(4) . . . . ?
C5 C4 C9 C8 2.6(5) . . . . ?
N2 C4 C9 C8 173.5(3) . . . . ?
C5 C4 C9 C12 -174.4(3) . . . . ?
N2 C4 C9 C12 -3.5(5) . . . . ?
C7 C8 C9 C4 -0.4(5) . . . . ?
C7 C8 C9 C12 176.6(4) . . . . ?
C3 N3 C13 C19 -54.9(5) . . . . ?
C1 N3 C13 C19 118.5(5) . . . . ?
C3 N3 C13 C18 -175.7(4) . . . . ?
C1 N3 C13 C18 -2.4(6) . . . . ?
C3 N3 C13 C14 62.7(5) . . . . ?
C1 N3 C13 C14 -124.0(4) . . . . ?
N3 C13 C14 C15 -174.4(3) . . . . ?
C19 C13 C14 C15 -57.6(4) . . . . ?
C18 C13 C14 C15 60.9(4) . . . . ?
C13 C14 C15 C22 59.8(4) . . . . ?
C13 C14 C15 C16 -60.7(5) . . . . ?
C22 C15 C16 C17 -60.3(5) . . . . ?
C14 C15 C16 C17 60.2(5) . . . . ?
C15 C16 C17 C21 60.3(5) . . . . ?
C15 C16 C17 C18 -60.9(5) . . . . ?
N3 C13 C18 C17 177.9(4) . . . . ?
C19 C13 C18 C17 57.9(4) . . . . ?
C14 C13 C18 C17 -60.4(5) . . . . ?
C21 C17 C18 C13 -59.1(4) . . . . ?
C16 C17 C18 C13 60.9(5) . . . . ?
N3 C13 C19 C20 176.3(3) . . . . ?
C18 C13 C19 C20 -59.9(4) . . . . ?
C14 C13 C19 C20 58.5(4) . . . . ?
C13 C19 C20 C21 60.8(5) . . . . ?
C13 C19 C20 C22 -59.9(4) . . . . ?
C22 C20 C21 C17 60.0(5) . . . . ?
C19 C20 C21 C17 -59.7(5) . . . . ?
C16 C17 C21 C20 -60.2(5) . . . . ?
C18 C17 C21 C20 60.3(5) . . . . ?
C16 C15 C22 C20 59.0(5) . . . . ?
C14 C15 C22 C20 -60.8(4) . . . . ?
C21 C20 C22 C15 -59.4(5) . . . . ?
C19 C20 C22 C15 60.2(5) . . . . ?

_refine_diff_density_max         1.243
_refine_diff_density_min         -1.205
_refine_diff_density_rms         0.091

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_moris880b
_audit_block_doi                 10.5517/ccdc.csd.cc2bwfpc
_database_code_depnum_ccdc_archive 'CCDC 2171323'
loop_
_audit_author_name
_audit_author_address
'HEMANTA Deka'
;Technion Israel Institute of Technology
Israel
;
_audit_update_record             
;
2022-05-07 deposited with the CCDC.	2022-09-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            'Moris880b (Hemanta Deka)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H88 N6 Si6 Th'
_chemical_formula_sum            'C43 H88 N6 Si6 Th'
_chemical_formula_weight         1089.77

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.288(2)
_cell_length_b                   11.846(3)
_cell_length_c                   22.347(5)
_cell_angle_alpha                97.652(8)
_cell_angle_beta                 93.506(6)
_cell_angle_gamma                116.283(5)
_cell_volume                     2630.9(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9047
_cell_measurement_theta_min      1.856
_cell_measurement_theta_max      25.241

_exptl_crystal_description       cube
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_F_000             1124
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    3.005
_shelx_estimated_absorpt_T_min   0.714
_shelx_estimated_absorpt_T_max   0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'APEX2 (Bruker AXS)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 95
_diffrn_reflns_number            19348
_diffrn_reflns_av_unetI/netI     0.1532
_diffrn_reflns_av_R_equivalents  0.0920
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.856
_diffrn_reflns_theta_max         25.241
_diffrn_reflns_theta_full        25.241
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.90
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             9047
_reflns_number_gt                6421
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service v2010.7.0.0'
_computing_cell_refinement       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0497P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9047
_refine_ls_number_parameters     527
_refine_ls_number_restraints     498
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0601
_refine_ls_wR_factor_ref         0.1304
_refine_ls_wR_factor_gt          0.1151
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_restrained_S_all      0.932
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT973_moris880b           
;
PROBLEM: Check Calcd Positive Resid. Density on       Th1       1.66 eA-3  
RESPONSE: The crystals all showed strong diffuse scattering in the
form of diffuse Bragg peaks and scattering between them. As the model
does not account for this type of disorder this is believed to be the source of
the high electron density on the Th.

;
# end Validation Reply Form

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 0.23238(3) 0.48286(3) 0.25153(2) 0.02110(12) Uani 1 1 d . U . . .
Si1 Si -0.0752(3) 0.3289(3) 0.13721(11) 0.0308(7) Uani 1 1 d . U . . .
Si2 Si 0.1811(3) 0.3452(3) 0.10227(12) 0.0333(7) Uani 1 1 d . U . . .
Si3 Si 0.1162(3) 0.6949(3) 0.29914(11) 0.0263(6) Uani 1 1 d . U . . .
Si4 Si 0.0775(3) 0.5251(3) 0.38940(11) 0.0302(7) Uani 1 1 d . U . . .
Si5 Si 0.4502(3) 0.3590(3) 0.31536(12) 0.0303(7) Uani 1 1 d . U . . .
Si6 Si 0.1608(3) 0.1865(3) 0.28813(11) 0.0267(6) Uani 1 1 d . U . . .
N1 N 0.4096(7) 0.6616(7) 0.2480(3) 0.0196(16) Uani 1 1 d . U . . .
N2 N 0.5160(7) 0.8446(7) 0.2007(3) 0.0239(17) Uani 1 1 d . U . . .
N3 N 0.5596(7) 0.8778(7) 0.3010(3) 0.0232(17) Uani 1 1 d . U . . .
N4 N 0.0913(7) 0.3734(7) 0.1572(3) 0.0249(16) Uani 1 1 d . U . . .
N5 N 0.1310(7) 0.5667(7) 0.3214(3) 0.0219(16) Uani 1 1 d . U . . .
N6 N 0.2915(7) 0.3355(7) 0.2898(3) 0.0235(16) Uani 1 1 d . U . . .
C1 C 0.4879(8) 0.7786(9) 0.2497(4) 0.0179(18) Uani 1 1 d . U . . .
C2 C 0.5972(9) 0.9745(9) 0.2216(4) 0.033(2) Uani 1 1 d . U . . .
H2 H 0.6281 1.0390 0.1972 0.040 Uiso 1 1 calc R U . . .
C3 C 0.6237(9) 0.9921(9) 0.2811(4) 0.032(2) Uani 1 1 d . U . . .
H3 H 0.6791 1.0721 0.3066 0.039 Uiso 1 1 calc R U . . .
C4 C 0.4978(9) 0.7937(9) 0.1373(4) 0.026(2) Uani 1 1 d . U . . .
C5 C 0.5702(9) 0.7306(10) 0.1149(4) 0.032(2) Uani 1 1 d . U . . .
C6 C 0.5641(10) 0.6987(11) 0.0525(4) 0.042(3) Uani 1 1 d . U . . .
H6 H 0.6120 0.6555 0.0365 0.051 Uiso 1 1 calc R U . . .
C7 C 0.4886(11) 0.7298(11) 0.0138(5) 0.049(3) Uani 1 1 d . U . . .
H7 H 0.4832 0.7051 -0.0289 0.059 Uiso 1 1 calc R U . . .
C8 C 0.4211(10) 0.7950(11) 0.0346(4) 0.041(3) Uani 1 1 d . U . . .
H8 H 0.3739 0.8194 0.0066 0.049 Uiso 1 1 calc R U . . .
C9 C 0.4217(9) 0.8257(9) 0.0972(4) 0.029(2) Uani 1 1 d . U . . .
C10 C 0.6640(9) 0.7097(10) 0.1580(4) 0.034(2) Uani 1 1 d . U . . .
H10 H 0.6190 0.6834 0.1945 0.041 Uiso 1 1 calc R U . . .
C11 C 0.7931(11) 0.8330(11) 0.1798(6) 0.065(4) Uani 1 1 d . U . . .
H11A H 0.8528 0.8162 0.2069 0.098 Uiso 1 1 calc R U . . .
H11B H 0.7727 0.8980 0.2019 0.098 Uiso 1 1 calc R U . . .
H11C H 0.8367 0.8639 0.1445 0.098 Uiso 1 1 calc R U . . .
C12 C 0.7029(11) 0.6050(11) 0.1314(5) 0.048(3) Uani 1 1 d . U . . .
H12A H 0.7700 0.6392 0.1041 0.073 Uiso 1 1 calc R U . . .
H12B H 0.6236 0.5310 0.1085 0.073 Uiso 1 1 calc R U . . .
H12C H 0.7395 0.5787 0.1647 0.073 Uiso 1 1 calc R U . . .
C13 C 0.3430(10) 0.8978(10) 0.1174(4) 0.036(2) Uani 1 1 d . U . . .
H13 H 0.3431 0.9032 0.1624 0.043 Uiso 1 1 calc R U . . .
C14 C 0.4079(11) 1.0342(10) 0.1045(5) 0.047(3) Uani 1 1 d . U . . .
H14A H 0.4989 1.0806 0.1262 0.070 Uiso 1 1 calc R U . . .
H14B H 0.3558 1.0780 0.1183 0.070 Uiso 1 1 calc R U . . .
H14C H 0.4108 1.0317 0.0606 0.070 Uiso 1 1 calc R U . . .
C15 C 0.1978(9) 0.8271(10) 0.0872(4) 0.037(2) Uani 1 1 d . U . . .
H15A H 0.1942 0.8309 0.0436 0.056 Uiso 1 1 calc R U . . .
H15B H 0.1468 0.8675 0.1061 0.056 Uiso 1 1 calc R U . . .
H15C H 0.1595 0.7375 0.0925 0.056 Uiso 1 1 calc R U . . .
C16 C 0.6051(9) 0.8677(9) 0.3632(4) 0.0233(19) Uani 1 1 d . U . . .
C17 C 0.6139(10) 0.9820(9) 0.4086(4) 0.031(2) Uani 1 1 d . U . . .
H17A H 0.6729 1.0631 0.3957 0.037 Uiso 1 1 calc R U . . .
H17B H 0.5243 0.9774 0.4092 0.037 Uiso 1 1 calc R U . . .
C18 C 0.6695(10) 0.9793(10) 0.4725(4) 0.039(2) Uani 1 1 d . U . . .
H18 H 0.6760 1.0545 0.5014 0.047 Uiso 1 1 calc R U . . .
C19 C 0.5771(10) 0.8585(10) 0.4934(4) 0.038(2) Uani 1 1 d . U . . .
H19A H 0.4882 0.8552 0.4952 0.045 Uiso 1 1 calc R U . . .
H19B H 0.6128 0.8570 0.5347 0.045 Uiso 1 1 calc R U . . .
C20 C 0.5651(10) 0.7444(9) 0.4489(4) 0.030(2) Uani 1 1 d . U . . .
H20 H 0.5030 0.6639 0.4623 0.036 Uiso 1 1 calc R U . . .
C21 C 0.5106(9) 0.7457(8) 0.3843(4) 0.025(2) Uani 1 1 d . U . . .
H21A H 0.5020 0.6700 0.3559 0.030 Uiso 1 1 calc R U . . .
H21B H 0.4211 0.7417 0.3844 0.030 Uiso 1 1 calc R U . . .
C22 C 0.7028(9) 0.7490(9) 0.4486(4) 0.035(2) Uani 1 1 d . U . . .
H22A H 0.6959 0.6740 0.4202 0.042 Uiso 1 1 calc R U . . .
H22B H 0.7369 0.7458 0.4899 0.042 Uiso 1 1 calc R U . . .
C23 C 0.7998(10) 0.8728(10) 0.4286(4) 0.039(2) Uani 1 1 d . U . . .
H23 H 0.8901 0.8767 0.4283 0.047 Uiso 1 1 calc R U . . .
C24 C 0.8077(10) 0.9872(10) 0.4725(4) 0.043(3) Uani 1 1 d . U . . .
H24A H 0.8433 0.9874 0.5141 0.051 Uiso 1 1 calc R U . . .
H24B H 0.8687 1.0678 0.4598 0.051 Uiso 1 1 calc R U . . .
C25 C 0.7423(9) 0.8740(10) 0.3635(4) 0.030(2) Uani 1 1 d . U . . .
H25A H 0.8032 0.9530 0.3496 0.036 Uiso 1 1 calc R U . . .
H25B H 0.7364 0.7999 0.3347 0.036 Uiso 1 1 calc R U . . .
C26 C -0.1776(10) 0.1542(10) 0.1035(4) 0.045(3) Uani 1 1 d . U . . .
H26A H -0.1448 0.1341 0.0660 0.068 Uiso 1 1 calc R U . . .
H26B H -0.2712 0.1353 0.0943 0.068 Uiso 1 1 calc R U . . .
H26C H -0.1701 0.1023 0.1328 0.068 Uiso 1 1 calc R U . . .
C27 C -0.1024(11) 0.4174(11) 0.0799(4) 0.050(3) Uani 1 1 d . U . . .
H27A H -0.0583 0.5092 0.0966 0.075 Uiso 1 1 calc R U . . .
H27B H -0.1982 0.3882 0.0696 0.075 Uiso 1 1 calc R U . . .
H27C H -0.0649 0.4015 0.0431 0.075 Uiso 1 1 calc R U . . .
C28 C -0.1578(9) 0.3589(10) 0.2036(4) 0.039(3) Uani 1 1 d . U . . .
H28A H -0.1788 0.2903 0.2274 0.058 Uiso 1 1 calc R U . . .
H28B H -0.2402 0.3607 0.1886 0.058 Uiso 1 1 calc R U . . .
H28C H -0.0975 0.4412 0.2293 0.058 Uiso 1 1 calc R U . . .
C29 C 0.1140(11) 0.1781(11) 0.0605(5) 0.060(3) Uani 1 1 d . U . . .
H29A H 0.0845 0.1188 0.0893 0.090 Uiso 1 1 calc R U . . .
H29B H 0.1838 0.1680 0.0399 0.090 Uiso 1 1 calc R U . . .
H29C H 0.0382 0.1595 0.0302 0.090 Uiso 1 1 calc R U . . .
C30 C 0.3496(9) 0.3832(11) 0.1401(4) 0.044(3) Uani 1 1 d . U . . .
H30A H 0.3960 0.4738 0.1592 0.066 Uiso 1 1 calc R U . . .
H30B H 0.4012 0.3659 0.1097 0.066 Uiso 1 1 calc R U . . .
H30C H 0.3403 0.3300 0.1713 0.066 Uiso 1 1 calc R U . . .
C31 C 0.2062(12) 0.4479(12) 0.0437(4) 0.061(3) Uani 1 1 d . U . . .
H31A H 0.1253 0.4120 0.0141 0.092 Uiso 1 1 calc R U . . .
H31B H 0.2813 0.4517 0.0228 0.092 Uiso 1 1 calc R U . . .
H31C H 0.2254 0.5344 0.0634 0.092 Uiso 1 1 calc R U . . .
C32 C -0.0469(9) 0.6951(10) 0.3100(4) 0.038(2) Uani 1 1 d . U . . .
H32A H -0.1178 0.6266 0.2801 0.058 Uiso 1 1 calc R U . . .
H32B H -0.0415 0.7778 0.3043 0.058 Uiso 1 1 calc R U . . .
H32C H -0.0667 0.6811 0.3513 0.058 Uiso 1 1 calc R U . . .
C33 C 0.1275(10) 0.6896(10) 0.2158(4) 0.038(3) Uani 1 1 d . U . . .
H33A H 0.2127 0.6918 0.2074 0.057 Uiso 1 1 calc R U . . .
H33B H 0.1219 0.7636 0.2034 0.057 Uiso 1 1 calc R U . . .
H33C H 0.0539 0.6106 0.1928 0.057 Uiso 1 1 calc R U . . .
C34 C 0.2513(10) 0.8539(9) 0.3377(4) 0.039(3) Uani 1 1 d . U . . .
H34A H 0.2373 0.8707 0.3802 0.059 Uiso 1 1 calc R U . . .
H34B H 0.2497 0.9207 0.3167 0.059 Uiso 1 1 calc R U . . .
H34C H 0.3379 0.8537 0.3367 0.059 Uiso 1 1 calc R U . . .
C35 C -0.1046(9) 0.4171(11) 0.3816(4) 0.048(3) Uani 1 1 d . U . . .
H35A H -0.1539 0.4583 0.3643 0.072 Uiso 1 1 calc R U . . .
H35B H -0.1302 0.3997 0.4218 0.072 Uiso 1 1 calc R U . . .
H35C H -0.1256 0.3365 0.3546 0.072 Uiso 1 1 calc R U . . .
C36 C 0.1126(11) 0.6654(10) 0.4490(4) 0.049(3) Uani 1 1 d . U . . .
H36A H 0.2088 0.7221 0.4566 0.073 Uiso 1 1 calc R U . . .
H36B H 0.0815 0.6360 0.4867 0.073 Uiso 1 1 calc R U . . .
H36C H 0.0661 0.7120 0.4351 0.073 Uiso 1 1 calc R U . . .
C37 C 0.1672(11) 0.4456(10) 0.4234(4) 0.043(3) Uani 1 1 d . U . . .
H37A H 0.1499 0.3671 0.3956 0.065 Uiso 1 1 calc R U . . .
H37B H 0.1360 0.4243 0.4623 0.065 Uiso 1 1 calc R U . . .
H37C H 0.2632 0.5034 0.4303 0.065 Uiso 1 1 calc R U . . .
C38 C 0.4855(10) 0.3969(10) 0.4000(4) 0.042(3) Uani 1 1 d . U . . .
H38A H 0.4623 0.4650 0.4152 0.063 Uiso 1 1 calc R U . . .
H38B H 0.5805 0.4253 0.4126 0.063 Uiso 1 1 calc R U . . .
H38C H 0.4324 0.3202 0.4168 0.063 Uiso 1 1 calc R U . . .
C39 C 0.5804(9) 0.4896(10) 0.2830(4) 0.036(2) Uani 1 1 d . U . . .
H39A H 0.5869 0.4560 0.2415 0.055 Uiso 1 1 calc R U . . .
H39B H 0.6667 0.5222 0.3084 0.055 Uiso 1 1 calc R U . . .
H39C H 0.5561 0.5592 0.2821 0.055 Uiso 1 1 calc R U . . .
C40 C 0.4802(10) 0.2173(10) 0.2932(5) 0.051(3) Uani 1 1 d . U . . .
H40A H 0.4195 0.1459 0.3113 0.077 Uiso 1 1 calc R U . . .
H40B H 0.5726 0.2391 0.3080 0.077 Uiso 1 1 calc R U . . .
H40C H 0.4643 0.1924 0.2488 0.077 Uiso 1 1 calc R U . . .
C41 C 0.0004(9) 0.1956(10) 0.2747(4) 0.037(2) Uani 1 1 d . U . . .
H41A H 0.0037 0.2676 0.3033 0.056 Uiso 1 1 calc R U . . .
H41B H -0.0736 0.1158 0.2809 0.056 Uiso 1 1 calc R U . . .
H41C H -0.0129 0.2082 0.2328 0.056 Uiso 1 1 calc R U . . .
C42 C 0.1539(10) 0.1224(9) 0.3610(4) 0.037(2) Uani 1 1 d . U . . .
H42A H 0.2375 0.1190 0.3720 0.056 Uiso 1 1 calc R U . . .
H42B H 0.0792 0.0361 0.3554 0.056 Uiso 1 1 calc R U . . .
H42C H 0.1413 0.1785 0.3936 0.056 Uiso 1 1 calc R U . . .
C43 C 0.1545(10) 0.0636(9) 0.2248(4) 0.040(3) Uani 1 1 d . U . . .
H43A H 0.1485 0.0915 0.1858 0.060 Uiso 1 1 calc R U . . .
H43B H 0.0762 -0.0180 0.2249 0.060 Uiso 1 1 calc R U . . .
H43C H 0.2354 0.0529 0.2303 0.060 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N1 2.191(7) . ?
Th1 N5 2.355(7) . ?
Th1 N6 2.363(7) . ?
Th1 N4 2.386(7) . ?
Si1 N4 1.722(8) . ?
Si1 C27 1.851(10) . ?
Si1 C28 1.875(9) . ?
Si1 C26 1.883(10) . ?
Si2 N4 1.729(7) . ?
Si2 C31 1.854(10) . ?
Si2 C29 1.859(11) . ?
Si2 C30 1.865(10) . ?
Si3 N5 1.731(8) . ?
Si3 C34 1.866(10) . ?
Si3 C33 1.870(9) . ?
Si3 C32 1.873(9) . ?
Si4 N5 1.722(7) . ?
Si4 C37 1.852(10) . ?
Si4 C36 1.858(10) . ?
Si4 C35 1.860(10) . ?
Si5 N6 1.733(7) . ?
Si5 C38 1.861(9) . ?
Si5 C40 1.866(10) . ?
Si5 C39 1.869(9) . ?
Si6 N6 1.722(7) . ?
Si6 C43 1.864(9) . ?
Si6 C41 1.869(9) . ?
Si6 C42 1.877(9) . ?
N1 C1 1.265(10) . ?
N2 C2 1.390(11) . ?
N2 C1 1.401(10) . ?
N2 C4 1.429(10) . ?
N3 C3 1.374(11) . ?
N3 C1 1.428(11) . ?
N3 C16 1.491(10) . ?
C2 C3 1.312(12) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.403(12) . ?
C4 C5 1.403(13) . ?
C5 C6 1.385(12) . ?
C5 C10 1.511(13) . ?
C6 C7 1.371(14) . ?
C6 H6 0.9500 . ?
C7 C8 1.365(14) . ?
C7 H7 0.9500 . ?
C8 C9 1.396(11) . ?
C8 H8 0.9500 . ?
C9 C13 1.530(13) . ?
C10 C11 1.527(14) . ?
C10 C12 1.549(13) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.527(13) . ?
C13 C15 1.530(13) . ?
C13 H13 1.0000 . ?
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 C25 1.517(12) . ?
C16 C21 1.525(12) . ?
C16 C17 1.540(12) . ?
C17 C18 1.535(12) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.506(13) . ?
C18 C24 1.520(14) . ?
C18 H18 1.0000 . ?
C19 C20 1.516(12) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C22 1.532(12) . ?
C20 C21 1.539(11) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.536(13) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.529(13) . ?
C23 C25 1.561(12) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
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 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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 . ?

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
N1 Th1 N5 98.3(2) . . ?
N1 Th1 N6 111.1(3) . . ?
N5 Th1 N6 112.1(2) . . ?
N1 Th1 N4 116.0(2) . . ?
N5 Th1 N4 112.6(2) . . ?
N6 Th1 N4 106.7(2) . . ?
N4 Si1 C27 112.4(4) . . ?
N4 Si1 C28 112.8(4) . . ?
C27 Si1 C28 105.9(5) . . ?
N4 Si1 C26 113.9(4) . . ?
C27 Si1 C26 105.8(5) . . ?
C28 Si1 C26 105.4(5) . . ?
N4 Si2 C31 112.5(4) . . ?
N4 Si2 C29 116.8(5) . . ?
C31 Si2 C29 106.6(6) . . ?
N4 Si2 C30 108.5(4) . . ?
C31 Si2 C30 107.2(5) . . ?
C29 Si2 C30 104.7(5) . . ?
N5 Si3 C34 113.6(4) . . ?
N5 Si3 C33 109.4(4) . . ?
C34 Si3 C33 105.8(5) . . ?
N5 Si3 C32 114.2(4) . . ?
C34 Si3 C32 107.4(4) . . ?
C33 Si3 C32 105.7(4) . . ?
N5 Si4 C37 111.2(4) . . ?
N5 Si4 C36 113.2(4) . . ?
C37 Si4 C36 104.0(5) . . ?
N5 Si4 C35 112.9(4) . . ?
C37 Si4 C35 108.3(5) . . ?
C36 Si4 C35 106.8(5) . . ?
N6 Si5 C38 111.7(4) . . ?
N6 Si5 C40 114.4(4) . . ?
C38 Si5 C40 105.0(5) . . ?
N6 Si5 C39 111.3(4) . . ?
C38 Si5 C39 109.3(4) . . ?
C40 Si5 C39 104.6(5) . . ?
N6 Si6 C43 112.9(4) . . ?
N6 Si6 C41 109.0(4) . . ?
C43 Si6 C41 106.0(5) . . ?
N6 Si6 C42 115.0(4) . . ?
C43 Si6 C42 108.2(5) . . ?
C41 Si6 C42 105.0(4) . . ?
C1 N1 Th1 162.7(6) . . ?
C2 N2 C1 110.3(7) . . ?
C2 N2 C4 119.6(7) . . ?
C1 N2 C4 128.4(8) . . ?
C3 N3 C1 109.0(7) . . ?
C3 N3 C16 118.7(7) . . ?
C1 N3 C16 129.1(7) . . ?
Si1 N4 Si2 119.0(4) . . ?
Si1 N4 Th1 130.3(4) . . ?
Si2 N4 Th1 110.7(3) . . ?
Si4 N5 Si3 117.5(4) . . ?
Si4 N5 Th1 130.9(4) . . ?
Si3 N5 Th1 111.5(3) . . ?
Si6 N6 Si5 117.6(4) . . ?
Si6 N6 Th1 115.0(3) . . ?
Si5 N6 Th1 127.4(4) . . ?
N1 C1 N2 127.5(8) . . ?
N1 C1 N3 129.6(7) . . ?
N2 C1 N3 102.7(7) . . ?
C3 C2 N2 107.9(8) . . ?
C3 C2 H2 126.1 . . ?
N2 C2 H2 126.1 . . ?
C2 C3 N3 110.0(8) . . ?
C2 C3 H3 125.0 . . ?
N3 C3 H3 125.0 . . ?
C9 C4 C5 120.7(8) . . ?
C9 C4 N2 117.8(8) . . ?
C5 C4 N2 120.8(8) . . ?
C6 C5 C4 119.0(9) . . ?
C6 C5 C10 120.4(9) . . ?
C4 C5 C10 120.4(8) . . ?
C7 C6 C5 119.8(10) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C8 C7 C6 122.1(10) . . ?
C8 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C7 C8 C9 119.8(10) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C8 C9 C4 118.5(9) . . ?
C8 C9 C13 117.0(9) . . ?
C4 C9 C13 124.4(8) . . ?
C5 C10 C11 111.2(9) . . ?
C5 C10 C12 114.8(8) . . ?
C11 C10 C12 107.5(8) . . ?
C5 C10 H10 107.7 . . ?
C11 C10 H10 107.7 . . ?
C12 C10 H10 107.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C9 111.6(8) . . ?
C14 C13 C15 110.0(8) . . ?
C9 C13 C15 111.6(8) . . ?
C14 C13 H13 107.8 . . ?
C9 C13 H13 107.8 . . ?
C15 C13 H13 107.8 . . ?
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 . . ?
N3 C16 C25 108.4(6) . . ?
N3 C16 C21 113.4(7) . . ?
C25 C16 C21 109.7(8) . . ?
N3 C16 C17 108.3(7) . . ?
C25 C16 C17 109.5(8) . . ?
C21 C16 C17 107.6(7) . . ?
C18 C17 C16 109.5(8) . . ?
C18 C17 H17A 109.8 . . ?
C16 C17 H17A 109.8 . . ?
C18 C17 H17B 109.8 . . ?
C16 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
C19 C18 C24 109.9(9) . . ?
C19 C18 C17 110.0(8) . . ?
C24 C18 C17 110.5(8) . . ?
C19 C18 H18 108.8 . . ?
C24 C18 H18 108.8 . . ?
C17 C18 H18 108.8 . . ?
C18 C19 C20 108.8(7) . . ?
C18 C19 H19A 109.9 . . ?
C20 C19 H19A 109.9 . . ?
C18 C19 H19B 109.9 . . ?
C20 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
C19 C20 C22 109.0(8) . . ?
C19 C20 C21 110.7(8) . . ?
C22 C20 C21 109.7(7) . . ?
C19 C20 H20 109.1 . . ?
C22 C20 H20 109.1 . . ?
C21 C20 H20 109.1 . . ?
C16 C21 C20 109.6(7) . . ?
C16 C21 H21A 109.8 . . ?
C20 C21 H21A 109.8 . . ?
C16 C21 H21B 109.8 . . ?
C20 C21 H21B 109.8 . . ?
H21A C21 H21B 108.2 . . ?
C20 C22 C23 109.8(8) . . ?
C20 C22 H22A 109.7 . . ?
C23 C22 H22A 109.7 . . ?
C20 C22 H22B 109.7 . . ?
C23 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C24 C23 C22 108.8(8) . . ?
C24 C23 C25 108.8(9) . . ?
C22 C23 C25 108.0(8) . . ?
C24 C23 H23 110.4 . . ?
C22 C23 H23 110.4 . . ?
C25 C23 H23 110.4 . . ?
C18 C24 C23 109.6(8) . . ?
C18 C24 H24A 109.7 . . ?
C23 C24 H24A 109.7 . . ?
C18 C24 H24B 109.7 . . ?
C23 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C16 C25 C23 111.0(7) . . ?
C16 C25 H25A 109.4 . . ?
C23 C25 H25A 109.4 . . ?
C16 C25 H25B 109.4 . . ?
C23 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
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 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si1 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 . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si2 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 . . ?
Si3 C33 H33A 109.5 . . ?
Si3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si3 C34 H34A 109.5 . . ?
Si3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si3 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 . . ?
Si4 C36 H36A 109.5 . . ?
Si4 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si4 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si4 C37 H37A 109.5 . . ?
Si4 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si4 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si5 C38 H38A 109.5 . . ?
Si5 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si5 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si5 C39 H39A 109.5 . . ?
Si5 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si5 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si5 C40 H40A 109.5 . . ?
Si5 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si5 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 . . ?
Si6 C42 H42A 109.5 . . ?
Si6 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si6 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si6 C43 H43A 109.5 . . ?
Si6 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si6 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

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
C27 Si1 N4 Si2 -63.5(6) . . . . ?
C28 Si1 N4 Si2 176.9(5) . . . . ?
C26 Si1 N4 Si2 56.8(6) . . . . ?
C27 Si1 N4 Th1 112.9(6) . . . . ?
C28 Si1 N4 Th1 -6.8(7) . . . . ?
C26 Si1 N4 Th1 -126.8(5) . . . . ?
C31 Si2 N4 Si1 69.1(6) . . . . ?
C29 Si2 N4 Si1 -54.6(7) . . . . ?
C30 Si2 N4 Si1 -172.5(5) . . . . ?
C31 Si2 N4 Th1 -107.9(5) . . . . ?
C29 Si2 N4 Th1 128.4(5) . . . . ?
C30 Si2 N4 Th1 10.5(5) . . . . ?
C37 Si4 N5 Si3 -153.4(5) . . . . ?
C36 Si4 N5 Si3 -36.7(6) . . . . ?
C35 Si4 N5 Si3 84.7(6) . . . . ?
C37 Si4 N5 Th1 23.9(7) . . . . ?
C36 Si4 N5 Th1 140.6(5) . . . . ?
C35 Si4 N5 Th1 -98.0(6) . . . . ?
C34 Si3 N5 Si4 79.9(5) . . . . ?
C33 Si3 N5 Si4 -162.1(5) . . . . ?
C32 Si3 N5 Si4 -43.8(6) . . . . ?
C34 Si3 N5 Th1 -97.9(4) . . . . ?
C33 Si3 N5 Th1 20.1(5) . . . . ?
C32 Si3 N5 Th1 138.4(4) . . . . ?
C43 Si6 N6 Si5 -74.0(6) . . . . ?
C41 Si6 N6 Si5 168.4(4) . . . . ?
C42 Si6 N6 Si5 50.9(6) . . . . ?
C43 Si6 N6 Th1 103.1(5) . . . . ?
C41 Si6 N6 Th1 -14.5(5) . . . . ?
C42 Si6 N6 Th1 -132.0(4) . . . . ?
C38 Si5 N6 Si6 -83.0(6) . . . . ?
C40 Si5 N6 Si6 36.1(6) . . . . ?
C39 Si5 N6 Si6 154.5(5) . . . . ?
C38 Si5 N6 Th1 100.3(5) . . . . ?
C40 Si5 N6 Th1 -140.6(5) . . . . ?
C39 Si5 N6 Th1 -22.2(6) . . . . ?
Th1 N1 C1 N2 -94.4(19) . . . . ?
Th1 N1 C1 N3 79(2) . . . . ?
C2 N2 C1 N1 174.3(9) . . . . ?
C4 N2 C1 N1 -20.6(14) . . . . ?
C2 N2 C1 N3 -0.9(9) . . . . ?
C4 N2 C1 N3 164.2(8) . . . . ?
C3 N3 C1 N1 -175.1(9) . . . . ?
C16 N3 C1 N1 25.7(14) . . . . ?
C3 N3 C1 N2 -0.1(9) . . . . ?
C16 N3 C1 N2 -159.2(7) . . . . ?
C1 N2 C2 C3 1.5(11) . . . . ?
C4 N2 C2 C3 -165.1(8) . . . . ?
N2 C2 C3 N3 -1.5(11) . . . . ?
C1 N3 C3 C2 1.0(11) . . . . ?
C16 N3 C3 C2 162.6(8) . . . . ?
C2 N2 C4 C9 -70.9(11) . . . . ?
C1 N2 C4 C9 125.3(10) . . . . ?
C2 N2 C4 C5 99.6(11) . . . . ?
C1 N2 C4 C5 -64.3(12) . . . . ?
C9 C4 C5 C6 -0.8(14) . . . . ?
N2 C4 C5 C6 -170.9(8) . . . . ?
C9 C4 C5 C10 173.1(9) . . . . ?
N2 C4 C5 C10 2.9(14) . . . . ?
C4 C5 C6 C7 0.4(15) . . . . ?
C10 C5 C6 C7 -173.5(10) . . . . ?
C5 C6 C7 C8 1.8(18) . . . . ?
C6 C7 C8 C9 -3.6(17) . . . . ?
C7 C8 C9 C4 3.1(15) . . . . ?
C7 C8 C9 C13 -179.5(10) . . . . ?
C5 C4 C9 C8 -0.9(14) . . . . ?
N2 C4 C9 C8 169.5(8) . . . . ?
C5 C4 C9 C13 -178.1(9) . . . . ?
N2 C4 C9 C13 -7.7(14) . . . . ?
C6 C5 C10 C11 97.9(12) . . . . ?
C4 C5 C10 C11 -75.9(11) . . . . ?
C6 C5 C10 C12 -24.4(13) . . . . ?
C4 C5 C10 C12 161.8(9) . . . . ?
C8 C9 C13 C14 -68.8(12) . . . . ?
C4 C9 C13 C14 108.5(11) . . . . ?
C8 C9 C13 C15 54.8(11) . . . . ?
C4 C9 C13 C15 -128.0(10) . . . . ?
C3 N3 C16 C25 -68.8(10) . . . . ?
C1 N3 C16 C25 88.7(10) . . . . ?
C3 N3 C16 C21 169.2(8) . . . . ?
C1 N3 C16 C21 -33.4(11) . . . . ?
C3 N3 C16 C17 49.9(10) . . . . ?
C1 N3 C16 C17 -152.6(8) . . . . ?
N3 C16 C17 C18 -176.3(7) . . . . ?
C25 C16 C17 C18 -58.3(9) . . . . ?
C21 C16 C17 C18 60.8(10) . . . . ?
C16 C17 C18 C19 -61.7(10) . . . . ?
C16 C17 C18 C24 59.8(10) . . . . ?
C24 C18 C19 C20 -62.0(10) . . . . ?
C17 C18 C19 C20 59.8(11) . . . . ?
C18 C19 C20 C22 61.5(10) . . . . ?
C18 C19 C20 C21 -59.2(10) . . . . ?
N3 C16 C21 C20 -179.5(7) . . . . ?
C25 C16 C21 C20 59.1(9) . . . . ?
C17 C16 C21 C20 -59.9(9) . . . . ?
C19 C20 C21 C16 60.3(10) . . . . ?
C22 C20 C21 C16 -60.0(10) . . . . ?
C19 C20 C22 C23 -60.4(9) . . . . ?
C21 C20 C22 C23 60.9(10) . . . . ?
C20 C22 C23 C24 58.7(10) . . . . ?
C20 C22 C23 C25 -59.3(10) . . . . ?
C19 C18 C24 C23 60.8(10) . . . . ?
C17 C18 C24 C23 -60.7(11) . . . . ?
C22 C23 C24 C18 -58.5(11) . . . . ?
C25 C23 C24 C18 58.9(10) . . . . ?
N3 C16 C25 C23 176.3(8) . . . . ?
C21 C16 C25 C23 -59.4(10) . . . . ?
C17 C16 C25 C23 58.4(10) . . . . ?
C24 C23 C25 C16 -58.9(11) . . . . ?
C22 C23 C25 C16 59.1(10) . . . . ?

_refine_diff_density_max         2.308
_refine_diff_density_min         -2.444
_refine_diff_density_rms         0.191

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Moris882b
_audit_block_doi                 10.5517/ccdc.csd.cc2bwfqd
_database_code_depnum_ccdc_archive 'CCDC 2171324'
loop_
_audit_author_name
_audit_author_address
'HEMANTA Deka'
;Technion Israel Institute of Technology
India
;
_audit_update_record             
;
2022-05-07 deposited with the CCDC.	2022-09-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            'Moris882b (Hemanta Deka)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H82 N6 Si6 U'
_chemical_formula_sum            'C40 H82 N6 Si6 U'
_chemical_formula_weight         1053.68

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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5471(15)
_cell_length_b                   12.0762(15)
_cell_length_c                   21.015(3)
_cell_angle_alpha                99.923(3)
_cell_angle_beta                 94.541(3)
_cell_angle_gamma                116.066(3)
_cell_volume                     2553.0(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9116
_cell_measurement_theta_min      0.999
_cell_measurement_theta_max      25.197

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_F_000             1080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    3.352
_shelx_estimated_absorpt_T_min   0.540
_shelx_estimated_absorpt_T_max   0.689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.520
_exptl_absorpt_correction_T_max  0.669
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'APEX2 (Bruker AXS)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 95
_diffrn_reflns_number            30286
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         0.999
_diffrn_reflns_theta_max         25.197
_diffrn_reflns_theta_full        25.197
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             9116
_reflns_number_gt                7805
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service v2010.7.0.0'
_computing_cell_refinement       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9116
_refine_ls_number_parameters     518
_refine_ls_number_restraints     529
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0859
_refine_ls_wR_factor_gt          0.0813
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      0.973
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
U1 U 0.40472(2) 0.24615(2) 0.76556(2) 0.02059(7) Uani 1 1 d . U . . .
Si1 Si 0.52512(15) 0.05823(14) 0.84847(7) 0.0333(3) Uani 1 1 d . U . . .
Si2 Si 0.59312(14) 0.32110(13) 0.91199(6) 0.0281(3) Uani 1 1 d . U . . .
Si3 Si 0.13839(14) 0.09335(14) 0.83320(7) 0.0338(3) Uani 1 1 d . U . . .
Si4 Si 0.16161(14) 0.34107(14) 0.81976(7) 0.0318(3) Uani 1 1 d . U . . .
Si5 Si 0.21852(15) -0.00106(14) 0.61616(7) 0.0332(3) Uani 1 1 d . U . . .
Si6 Si 0.50965(15) 0.14633(15) 0.63589(7) 0.0341(3) Uani 1 1 d . U . . .
N1 N 0.4856(4) 0.4178(4) 0.73381(17) 0.0214(8) Uani 1 1 d . U . . .
N2 N 0.6565(4) 0.6234(4) 0.7362(2) 0.0430(12) Uani 1 1 d D U . . .
N3 N 0.4756(4) 0.5617(4) 0.6674(2) 0.0349(10) Uani 1 1 d D U . . .
N4 N 0.5088(4) 0.1935(4) 0.84585(18) 0.0257(9) Uani 1 1 d . U . . .
N5 N 0.2200(4) 0.2306(4) 0.80659(18) 0.0257(9) Uani 1 1 d . U . . .
N6 N 0.3647(4) 0.1123(4) 0.66492(18) 0.0267(9) Uani 1 1 d . U . . .
C1 C 0.5324(5) 0.5213(4) 0.7132(2) 0.0246(10) Uani 1 1 d . U . . .
C1A C 0.554(2) 0.6925(17) 0.6733(17) 0.036(6) Uani 0.42(8) 1 d D U P A 2
H1A H 0.5331 0.7446 0.6504 0.043 Uiso 0.42(8) 1 calc R U P A 2
C2 C 0.6796(19) 0.713(2) 0.6986(17) 0.048(6) Uani 0.58(8) 1 d D U P A 1
H2 H 0.7603 0.7864 0.7016 0.057 Uiso 0.58(8) 1 calc R U P A 1
C2A C 0.662(3) 0.7298(15) 0.7165(18) 0.036(6) Uani 0.42(8) 1 d D U P A 2
H2A H 0.7301 0.8140 0.7313 0.043 Uiso 0.42(8) 1 calc R U P A 2
C3 C 0.570(2) 0.679(2) 0.6581(17) 0.051(7) Uani 0.58(8) 1 d D U P A 1
H3 H 0.5565 0.7243 0.6282 0.062 Uiso 0.58(8) 1 calc R U P A 1
C4 C 0.7588(5) 0.6378(5) 0.7852(2) 0.0324(11) Uani 1 1 d . U . . .
C5 C 0.7660(5) 0.6959(5) 0.8497(3) 0.0334(12) Uani 1 1 d . U . . .
C6 C 0.8732(5) 0.7207(5) 0.8950(2) 0.0380(13) Uani 1 1 d . U . . .
H6 H 0.8801 0.7607 0.9392 0.046 Uiso 1 1 calc R U . . .
C7 C 0.9697(5) 0.6898(5) 0.8788(3) 0.0403(13) Uani 1 1 d . U . . .
C8 C 0.9599(5) 0.6350(5) 0.8133(3) 0.0419(13) Uani 1 1 d . U . . .
H8 H 1.0273 0.6155 0.8008 0.050 Uiso 1 1 calc R U . . .
C9 C 0.8553(5) 0.6081(5) 0.7656(2) 0.0347(12) Uani 1 1 d . U . . .
C10 C 0.6678(6) 0.7394(6) 0.8688(4) 0.0582(18) Uani 1 1 d . U . . .
H10A H 0.6861 0.8177 0.8546 0.087 Uiso 1 1 calc R U . . .
H10B H 0.6737 0.7552 0.9165 0.087 Uiso 1 1 calc R U . . .
H10C H 0.5796 0.6738 0.8477 0.087 Uiso 1 1 calc R U . . .
C11 C 1.0829(6) 0.7161(7) 0.9305(3) 0.069(2) Uani 1 1 d . U . . .
H11A H 1.1121 0.7993 0.9599 0.103 Uiso 1 1 calc R U . . .
H11B H 1.1552 0.7154 0.9093 0.103 Uiso 1 1 calc R U . . .
H11C H 1.0547 0.6507 0.9559 0.103 Uiso 1 1 calc R U . . .
C12 C 0.8548(7) 0.5588(6) 0.6941(3) 0.0603(18) Uani 1 1 d . U . . .
H12A H 0.8972 0.6304 0.6737 0.090 Uiso 1 1 calc R U . . .
H12B H 0.7642 0.5055 0.6713 0.090 Uiso 1 1 calc R U . . .
H12C H 0.9025 0.5087 0.6912 0.090 Uiso 1 1 calc R U . . .
C13 C 0.3505(5) 0.4961(5) 0.6194(2) 0.0287(11) Uani 1 1 d . U . . .
C14 C 0.3846(5) 0.4998(6) 0.5507(2) 0.0398(13) Uani 1 1 d . U . . .
H14A H 0.4404 0.5887 0.5488 0.048 Uiso 1 1 calc R U . . .
H14B H 0.4350 0.4522 0.5414 0.048 Uiso 1 1 calc R U . . .
C15 C 0.2622(6) 0.4427(6) 0.4991(3) 0.0478(15) Uani 1 1 d . U . . .
H15 H 0.2875 0.4470 0.4548 0.057 Uiso 1 1 calc R U . . .
C16 C 0.1811(7) 0.3056(6) 0.5010(3) 0.0603(18) Uani 1 1 d . U . . .
H16A H 0.2322 0.2586 0.4920 0.072 Uiso 1 1 calc R U . . .
H16B H 0.1013 0.2659 0.4670 0.072 Uiso 1 1 calc R U . . .
C17 C 0.1434(6) 0.2995(5) 0.5683(3) 0.0490(15) Uani 1 1 d . U . . .
H17 H 0.0888 0.2089 0.5695 0.059 Uiso 1 1 calc R U . . .
C18 C 0.2671(5) 0.3586(5) 0.6218(2) 0.0310(11) Uani 1 1 d . U . . .
H18A H 0.2416 0.3544 0.6656 0.037 Uiso 1 1 calc R U . . .
H18B H 0.3178 0.3109 0.6142 0.037 Uiso 1 1 calc R U . . .
C19 C 0.2701(5) 0.5669(5) 0.6317(2) 0.0369(12) Uani 1 1 d . U . . .
H19A H 0.2447 0.5631 0.6755 0.044 Uiso 1 1 calc R U . . .
H19B H 0.3238 0.6570 0.6314 0.044 Uiso 1 1 calc R U . . .
C20 C 0.1475(6) 0.5094(6) 0.5795(3) 0.0430(14) Uani 1 1 d . U . . .
H20 H 0.0962 0.5571 0.5887 0.052 Uiso 1 1 calc R U . . .
C21 C 0.1854(6) 0.5165(6) 0.5125(3) 0.0458(14) Uani 1 1 d . U . . .
H21A H 0.2396 0.6060 0.5112 0.055 Uiso 1 1 calc R U . . .
H21B H 0.1058 0.4801 0.4786 0.055 Uiso 1 1 calc R U . . .
C22 C 0.0641(6) 0.3710(6) 0.5812(3) 0.0552(17) Uani 1 1 d . U . . .
H22A H 0.0373 0.3659 0.6246 0.066 Uiso 1 1 calc R U . . .
H22B H -0.0159 0.3325 0.5474 0.066 Uiso 1 1 calc R U . . .
C23 C 0.6977(6) 0.0955(6) 0.8795(4) 0.0610(18) Uani 1 1 d . U . . .
H23A H 0.7554 0.1421 0.8513 0.091 Uiso 1 1 calc R U . . .
H23B H 0.7028 0.0165 0.8791 0.091 Uiso 1 1 calc R U . . .
H23C H 0.7252 0.1474 0.9245 0.091 Uiso 1 1 calc R U . . .
C24 C 0.4788(7) -0.0534(6) 0.7668(3) 0.0524(16) Uani 1 1 d . U . . .
H24A H 0.4020 -0.0558 0.7418 0.079 Uiso 1 1 calc R U . . .
H24B H 0.4580 -0.1384 0.7728 0.079 Uiso 1 1 calc R U . . .
H24C H 0.5520 -0.0247 0.7427 0.079 Uiso 1 1 calc R U . . .
C25 C 0.4253(6) -0.0353(6) 0.9037(3) 0.0522(16) Uani 1 1 d . U . . .
H25A H 0.4501 0.0180 0.9482 0.078 Uiso 1 1 calc R U . . .
H25B H 0.4411 -0.1086 0.9042 0.078 Uiso 1 1 calc R U . . .
H25C H 0.3323 -0.0647 0.8876 0.078 Uiso 1 1 calc R U . . .
C26 C 0.5754(6) 0.2839(6) 0.9943(2) 0.0434(14) Uani 1 1 d . U . . .
H26A H 0.4823 0.2367 0.9964 0.065 Uiso 1 1 calc R U . . .
H26B H 0.6153 0.3630 1.0283 0.065 Uiso 1 1 calc R U . . .
H26C H 0.6193 0.2326 1.0015 0.065 Uiso 1 1 calc R U . . .
C27 C 0.5273(6) 0.4374(5) 0.9082(2) 0.0371(13) Uani 1 1 d . U . . .
H27A H 0.5324 0.4591 0.8653 0.056 Uiso 1 1 calc R U . . .
H27B H 0.5793 0.5143 0.9428 0.056 Uiso 1 1 calc R U . . .
H27C H 0.4358 0.3996 0.9145 0.056 Uiso 1 1 calc R U . . .
C28 C 0.7711(5) 0.4060(5) 0.9107(3) 0.0451(14) Uani 1 1 d . U . . .
H28A H 0.8123 0.3539 0.9210 0.068 Uiso 1 1 calc R U . . .
H28B H 0.8107 0.4867 0.9434 0.068 Uiso 1 1 calc R U . . .
H28C H 0.7843 0.4220 0.8670 0.068 Uiso 1 1 calc R U . . .
C29 C 0.1749(6) -0.0338(5) 0.7898(3) 0.0402(13) Uani 1 1 d . U . . .
H29A H 0.1219 -0.0707 0.7457 0.060 Uiso 1 1 calc R U . . .
H29B H 0.1540 -0.1000 0.8145 0.060 Uiso 1 1 calc R U . . .
H29C H 0.2680 0.0028 0.7864 0.060 Uiso 1 1 calc R U . . .
C30 C -0.0429(5) 0.0232(6) 0.8138(3) 0.0551(17) Uani 1 1 d . U . . .
H30A H -0.0725 0.0749 0.8425 0.083 Uiso 1 1 calc R U . . .
H30B H -0.0824 -0.0631 0.8207 0.083 Uiso 1 1 calc R U . . .
H30C H -0.0695 0.0208 0.7679 0.083 Uiso 1 1 calc R U . . .
C31 C 0.1851(7) 0.1141(6) 0.9230(3) 0.0562(17) Uani 1 1 d . U . . .
H31A H 0.2798 0.1448 0.9340 0.084 Uiso 1 1 calc R U . . .
H31B H 0.1388 0.0326 0.9349 0.084 Uiso 1 1 calc R U . . .
H31C H 0.1612 0.1756 0.9472 0.084 Uiso 1 1 calc R U . . .
C32 C 0.1176(6) 0.3636(6) 0.9034(3) 0.0494(16) Uani 1 1 d . U . . .
H32A H 0.0482 0.2833 0.9085 0.074 Uiso 1 1 calc R U . . .
H32B H 0.0866 0.4278 0.9086 0.074 Uiso 1 1 calc R U . . .
H32C H 0.1949 0.3916 0.9369 0.074 Uiso 1 1 calc R U . . .
C33 C 0.0117(6) 0.2949(6) 0.7591(3) 0.0494(15) Uani 1 1 d . U . . .
H33A H 0.0234 0.2628 0.7152 0.074 Uiso 1 1 calc R U . . .
H33B H -0.0027 0.3690 0.7590 0.074 Uiso 1 1 calc R U . . .
H33C H -0.0641 0.2286 0.7711 0.074 Uiso 1 1 calc R U . . .
C34 C 0.2832(5) 0.5027(5) 0.8150(3) 0.0360(12) Uani 1 1 d . U . B 2
H34A H 0.3575 0.5363 0.8511 0.054 Uiso 1 1 calc R U . B 2
H34B H 0.2419 0.5586 0.8184 0.054 Uiso 1 1 calc R U . B 2
H34C H 0.3142 0.4982 0.7730 0.054 Uiso 1 1 calc R U . B 2
C35 C 0.2124(6) 0.0010(6) 0.5269(3) 0.0504(16) Uani 1 1 d . U . . .
H35A H 0.2258 0.0845 0.5213 0.076 Uiso 1 1 calc R U . . .
H35B H 0.1269 -0.0640 0.5021 0.076 Uiso 1 1 calc R U . . .
H35C H 0.2815 -0.0163 0.5107 0.076 Uiso 1 1 calc R U . . .
C36 C 0.0753(5) 0.0192(5) 0.6403(3) 0.0423(14) Uani 1 1 d . U . . .
H36A H 0.0312 -0.0408 0.6670 0.063 Uiso 1 1 calc R U . . .
H36B H 0.0138 0.0031 0.6008 0.063 Uiso 1 1 calc R U . . .
H36C H 0.1057 0.1060 0.6658 0.063 Uiso 1 1 calc R U . . .
C37 C 0.1876(6) -0.1660(5) 0.6193(3) 0.0465(15) Uani 1 1 d . U . . .
H37A H 0.2521 -0.1849 0.5987 0.070 Uiso 1 1 calc R U . . .
H37B H 0.0993 -0.2267 0.5958 0.070 Uiso 1 1 calc R U . . .
H37C H 0.1954 -0.1725 0.6652 0.070 Uiso 1 1 calc R U . . .
C38 C 0.5409(6) 0.2502(6) 0.5759(3) 0.0476(15) Uani 1 1 d . U . . .
H38A H 0.4736 0.2055 0.5364 0.071 Uiso 1 1 calc R U . . .
H38B H 0.6274 0.2711 0.5642 0.071 Uiso 1 1 calc R U . . .
H38C H 0.5381 0.3284 0.5959 0.071 Uiso 1 1 calc R U . . .
C39 C 0.5240(7) 0.0022(6) 0.5973(3) 0.0559(17) Uani 1 1 d . U . . .
H39A H 0.5089 -0.0534 0.6280 0.084 Uiso 1 1 calc R U . . .
H39B H 0.6120 0.0277 0.5867 0.084 Uiso 1 1 calc R U . . .
H39C H 0.4588 -0.0432 0.5570 0.084 Uiso 1 1 calc R U . . .
C40 C 0.6524(5) 0.2365(6) 0.7063(3) 0.0421(14) Uani 1 1 d . U . . .
H40A H 0.6523 0.3155 0.7274 0.063 Uiso 1 1 calc R U . . .
H40B H 0.7345 0.2562 0.6897 0.063 Uiso 1 1 calc R U . . .
H40C H 0.6444 0.1847 0.7384 0.063 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
U1 N1 2.119(4) . ?
U1 N6 2.304(4) . ?
U1 N5 2.308(4) . ?
U1 N4 2.327(4) . ?
Si1 N4 1.734(4) . ?
Si1 C25 1.863(6) . ?
Si1 C24 1.864(6) . ?
Si1 C23 1.872(6) . ?
Si2 N4 1.727(4) . ?
Si2 C28 1.856(6) . ?
Si2 C26 1.865(5) . ?
Si2 C27 1.877(5) . ?
Si3 N5 1.726(4) . ?
Si3 C30 1.859(6) . ?
Si3 C31 1.863(6) . ?
Si3 C29 1.876(5) . ?
Si4 N5 1.732(4) . ?
Si4 C34 1.864(5) . ?
Si4 C33 1.868(6) . ?
Si4 C32 1.877(5) . ?
Si5 N6 1.727(4) . ?
Si5 C36 1.871(6) . ?
Si5 C35 1.877(6) . ?
Si5 C37 1.877(6) . ?
Si6 N6 1.728(4) . ?
Si6 C39 1.872(6) . ?
Si6 C38 1.874(6) . ?
Si6 C40 1.890(6) . ?
N1 C1 1.292(6) . ?
N2 C1 1.393(6) . ?
N2 C2 1.393(12) . ?
N2 C2A 1.394(14) . ?
N2 C4 1.433(6) . ?
N3 C1 1.392(6) . ?
N3 C1A 1.409(15) . ?
N3 C3 1.411(12) . ?
N3 C13 1.490(6) . ?
C1A C2A 1.33(3) . ?
C1A H1A 0.9500 . ?
C2 C3 1.32(2) . ?
C2 H2 0.9500 . ?
C2A H2A 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.383(8) . ?
C4 C5 1.394(7) . ?
C5 C6 1.384(7) . ?
C5 C10 1.498(8) . ?
C6 C7 1.370(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.394(8) . ?
C7 C11 1.511(7) . ?
C8 C9 1.384(7) . ?
C8 H8 0.9500 . ?
C9 C12 1.516(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.522(7) . ?
C13 C19 1.523(7) . ?
C13 C14 1.530(7) . ?
C14 C15 1.514(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.512(9) . ?
C15 C21 1.519(8) . ?
C15 H15 1.0000 . ?
C16 C17 1.516(9) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C22 1.520(9) . ?
C17 C18 1.545(7) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.522(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.512(8) . ?
C20 C22 1.527(8) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
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 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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 . ?

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
N1 U1 N6 96.90(14) . . ?
N1 U1 N5 107.16(14) . . ?
N6 U1 N5 114.93(14) . . ?
N1 U1 N4 125.92(14) . . ?
N6 U1 N4 110.42(13) . . ?
N5 U1 N4 102.20(14) . . ?
N4 Si1 C25 113.4(3) . . ?
N4 Si1 C24 113.6(2) . . ?
C25 Si1 C24 106.3(3) . . ?
N4 Si1 C23 112.3(3) . . ?
C25 Si1 C23 105.2(3) . . ?
C24 Si1 C23 105.4(3) . . ?
N4 Si2 C28 113.0(2) . . ?
N4 Si2 C26 115.4(2) . . ?
C28 Si2 C26 107.1(3) . . ?
N4 Si2 C27 108.0(2) . . ?
C28 Si2 C27 106.9(3) . . ?
C26 Si2 C27 105.9(3) . . ?
N5 Si3 C30 113.9(3) . . ?
N5 Si3 C31 113.1(3) . . ?
C30 Si3 C31 107.8(3) . . ?
N5 Si3 C29 110.1(2) . . ?
C30 Si3 C29 104.0(3) . . ?
C31 Si3 C29 107.4(3) . . ?
N5 Si4 C34 113.3(2) . . ?
N5 Si4 C33 111.9(2) . . ?
C34 Si4 C33 106.9(3) . . ?
N5 Si4 C32 112.8(2) . . ?
C34 Si4 C32 104.5(3) . . ?
C33 Si4 C32 106.8(3) . . ?
N6 Si5 C36 112.2(2) . . ?
N6 Si5 C35 113.4(3) . . ?
C36 Si5 C35 106.0(3) . . ?
N6 Si5 C37 111.9(2) . . ?
C36 Si5 C37 107.9(3) . . ?
C35 Si5 C37 104.9(3) . . ?
N6 Si6 C39 113.6(3) . . ?
N6 Si6 C38 113.8(2) . . ?
C39 Si6 C38 107.9(3) . . ?
N6 Si6 C40 109.7(2) . . ?
C39 Si6 C40 105.7(3) . . ?
C38 Si6 C40 105.5(3) . . ?
C1 N1 U1 178.5(3) . . ?
C1 N2 C2 110.1(7) . . ?
C1 N2 C2A 109.7(9) . . ?
C1 N2 C4 129.1(4) . . ?
C2 N2 C4 120.4(7) . . ?
C2A N2 C4 119.6(8) . . ?
C1 N3 C1A 109.3(8) . . ?
C1 N3 C3 109.7(7) . . ?
C1 N3 C13 132.6(4) . . ?
C1A N3 C13 118.0(8) . . ?
C3 N3 C13 116.4(7) . . ?
Si2 N4 Si1 116.4(2) . . ?
Si2 N4 U1 110.94(19) . . ?
Si1 N4 U1 132.5(2) . . ?
Si3 N5 Si4 117.0(2) . . ?
Si3 N5 U1 113.6(2) . . ?
Si4 N5 U1 129.2(2) . . ?
Si5 N6 Si6 119.5(2) . . ?
Si5 N6 U1 130.4(2) . . ?
Si6 N6 U1 109.99(19) . . ?
N1 C1 N3 131.0(4) . . ?
N1 C1 N2 125.4(4) . . ?
N3 C1 N2 103.6(4) . . ?
C2A C1A N3 107.8(13) . . ?
C2A C1A H1A 126.1 . . ?
N3 C1A H1A 126.1 . . ?
C3 C2 N2 108.1(10) . . ?
C3 C2 H2 125.9 . . ?
N2 C2 H2 125.9 . . ?
C1A C2A N2 107.9(12) . . ?
C1A C2A H2A 126.0 . . ?
N2 C2A H2A 126.0 . . ?
C2 C3 N3 107.8(10) . . ?
C2 C3 H3 126.1 . . ?
N3 C3 H3 126.1 . . ?
C9 C4 C5 122.3(5) . . ?
C9 C4 N2 118.9(5) . . ?
C5 C4 N2 118.3(5) . . ?
C6 C5 C4 117.3(5) . . ?
C6 C5 C10 120.8(5) . . ?
C4 C5 C10 121.7(5) . . ?
C7 C6 C5 122.8(5) . . ?
C7 C6 H6 118.6 . . ?
C5 C6 H6 118.6 . . ?
C6 C7 C8 117.6(5) . . ?
C6 C7 C11 120.6(6) . . ?
C8 C7 C11 121.8(6) . . ?
C9 C8 C7 122.3(5) . . ?
C9 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
C4 C9 C8 117.5(5) . . ?
C4 C9 C12 122.0(5) . . ?
C8 C9 C12 120.3(5) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 C18 113.8(4) . . ?
N3 C13 C19 109.6(4) . . ?
C18 C13 C19 108.5(4) . . ?
N3 C13 C14 107.7(4) . . ?
C18 C13 C14 108.7(4) . . ?
C19 C13 C14 108.4(4) . . ?
C15 C14 C13 111.1(5) . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C14 108.6(5) . . ?
C16 C15 C21 110.8(6) . . ?
C14 C15 C21 109.6(5) . . ?
C16 C15 H15 109.3 . . ?
C14 C15 H15 109.3 . . ?
C21 C15 H15 109.3 . . ?
C15 C16 C17 109.1(5) . . ?
C15 C16 H16A 109.9 . . ?
C17 C16 H16A 109.9 . . ?
C15 C16 H16B 109.9 . . ?
C17 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
C16 C17 C22 109.2(5) . . ?
C16 C17 C18 110.4(5) . . ?
C22 C17 C18 109.7(5) . . ?
C16 C17 H17 109.2 . . ?
C22 C17 H17 109.2 . . ?
C18 C17 H17 109.2 . . ?
C13 C18 C17 109.0(4) . . ?
C13 C18 H18A 109.9 . . ?
C17 C18 H18A 109.9 . . ?
C13 C18 H18B 109.9 . . ?
C17 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
C20 C19 C13 110.9(4) . . ?
C20 C19 H19A 109.5 . . ?
C13 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C13 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C21 C20 C19 109.8(5) . . ?
C21 C20 C22 109.5(5) . . ?
C19 C20 C22 109.1(5) . . ?
C21 C20 H20 109.5 . . ?
C19 C20 H20 109.5 . . ?
C22 C20 H20 109.5 . . ?
C20 C21 C15 108.9(4) . . ?
C20 C21 H21A 109.9 . . ?
C15 C21 H21A 109.9 . . ?
C20 C21 H21B 109.9 . . ?
C15 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
C17 C22 C20 109.2(5) . . ?
C17 C22 H22A 109.8 . . ?
C20 C22 H22A 109.8 . . ?
C17 C22 H22B 109.8 . . ?
C20 C22 H22B 109.8 . . ?
H22A C22 H22B 108.3 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si1 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 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si2 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 . . ?
Si3 C29 H29A 109.5 . . ?
Si3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si3 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 . . ?
Si4 C32 H32A 109.5 . . ?
Si4 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si4 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 . . ?
Si5 C35 H35A 109.5 . . ?
Si5 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si5 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si5 C36 H36A 109.5 . . ?
Si5 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si5 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si5 C37 H37A 109.5 . . ?
Si5 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si5 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si6 C38 H38A 109.5 . . ?
Si6 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si6 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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 . . ?

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
C28 Si2 N4 Si1 76.1(3) . . . . ?
C26 Si2 N4 Si1 -47.6(3) . . . . ?
C27 Si2 N4 Si1 -165.8(3) . . . . ?
C28 Si2 N4 U1 -99.8(3) . . . . ?
C26 Si2 N4 U1 136.5(2) . . . . ?
C27 Si2 N4 U1 18.3(3) . . . . ?
C25 Si1 N4 Si2 77.3(3) . . . . ?
C24 Si1 N4 Si2 -161.3(3) . . . . ?
C23 Si1 N4 Si2 -41.9(4) . . . . ?
C25 Si1 N4 U1 -107.9(3) . . . . ?
C24 Si1 N4 U1 13.5(4) . . . . ?
C23 Si1 N4 U1 132.9(3) . . . . ?
C30 Si3 N5 Si4 43.7(3) . . . . ?
C31 Si3 N5 Si4 -79.8(3) . . . . ?
C29 Si3 N5 Si4 160.1(2) . . . . ?
C30 Si3 N5 U1 -141.1(3) . . . . ?
C31 Si3 N5 U1 95.4(3) . . . . ?
C29 Si3 N5 U1 -24.8(3) . . . . ?
C34 Si4 N5 Si3 161.3(2) . . . . ?
C33 Si4 N5 Si3 -77.7(3) . . . . ?
C32 Si4 N5 Si3 42.8(3) . . . . ?
C34 Si4 N5 U1 -13.0(3) . . . . ?
C33 Si4 N5 U1 108.0(3) . . . . ?
C32 Si4 N5 U1 -131.5(3) . . . . ?
C36 Si5 N6 Si6 -158.0(3) . . . . ?
C35 Si5 N6 Si6 -37.9(4) . . . . ?
C37 Si5 N6 Si6 80.6(3) . . . . ?
C36 Si5 N6 U1 16.8(4) . . . . ?
C35 Si5 N6 U1 136.9(3) . . . . ?
C37 Si5 N6 U1 -104.7(3) . . . . ?
C39 Si6 N6 Si5 -46.2(4) . . . . ?
C38 Si6 N6 Si5 77.9(3) . . . . ?
C40 Si6 N6 Si5 -164.2(3) . . . . ?
C39 Si6 N6 U1 138.1(2) . . . . ?
C38 Si6 N6 U1 -97.8(3) . . . . ?
C40 Si6 N6 U1 20.0(3) . . . . ?
C1A N3 C1 N1 166(2) . . . . ?
C3 N3 C1 N1 -176(2) . . . . ?
C13 N3 C1 N1 -9.9(9) . . . . ?
C1A N3 C1 N2 -12(2) . . . . ?
C3 N3 C1 N2 7(2) . . . . ?
C13 N3 C1 N2 172.6(5) . . . . ?
C2 N2 C1 N1 174(2) . . . . ?
C2A N2 C1 N1 -164(2) . . . . ?
C4 N2 C1 N1 1.0(9) . . . . ?
C2 N2 C1 N3 -8(2) . . . . ?
C2A N2 C1 N3 13(2) . . . . ?
C4 N2 C1 N3 178.7(5) . . . . ?
C1 N3 C1A C2A 6(3) . . . . ?
C13 N3 C1A C2A -177.7(18) . . . . ?
C1 N2 C2 C3 7(2) . . . . ?
C4 N2 C2 C3 -179.2(14) . . . . ?
N3 C1A C2A N2 3(3) . . . . ?
C1 N2 C2A C1A -10(3) . . . . ?
C4 N2 C2A C1A -177.3(18) . . . . ?
N2 C2 C3 N3 -3(2) . . . . ?
C1 N3 C3 C2 -3(2) . . . . ?
C13 N3 C3 C2 -171.0(13) . . . . ?
C1 N2 C4 C9 95.0(7) . . . . ?
C2 N2 C4 C9 -77(2) . . . . ?
C2A N2 C4 C9 -101(2) . . . . ?
C1 N2 C4 C5 -92.9(7) . . . . ?
C2 N2 C4 C5 95(2) . . . . ?
C2A N2 C4 C5 71(2) . . . . ?
C9 C4 C5 C6 -1.7(8) . . . . ?
N2 C4 C5 C6 -173.5(5) . . . . ?
C9 C4 C5 C10 173.7(5) . . . . ?
N2 C4 C5 C10 1.9(8) . . . . ?
C4 C5 C6 C7 -0.4(8) . . . . ?
C10 C5 C6 C7 -175.8(5) . . . . ?
C5 C6 C7 C8 2.1(8) . . . . ?
C5 C6 C7 C11 -178.5(5) . . . . ?
C6 C7 C8 C9 -2.0(8) . . . . ?
C11 C7 C8 C9 178.7(5) . . . . ?
C5 C4 C9 C8 1.8(8) . . . . ?
N2 C4 C9 C8 173.6(5) . . . . ?
C5 C4 C9 C12 -172.9(5) . . . . ?
N2 C4 C9 C12 -1.1(8) . . . . ?
C7 C8 C9 C4 0.1(8) . . . . ?
C7 C8 C9 C12 174.9(5) . . . . ?
C1 N3 C13 C18 1.4(8) . . . . ?
C1A N3 C13 C18 -174(2) . . . . ?
C3 N3 C13 C18 166(2) . . . . ?
C1 N3 C13 C19 123.1(6) . . . . ?
C1A N3 C13 C19 -52(2) . . . . ?
C3 N3 C13 C19 -72(2) . . . . ?
C1 N3 C13 C14 -119.2(6) . . . . ?
C1A N3 C13 C14 65(2) . . . . ?
C3 N3 C13 C14 46(2) . . . . ?
N3 C13 C14 C15 -176.1(4) . . . . ?
C18 C13 C14 C15 60.2(6) . . . . ?
C19 C13 C14 C15 -57.6(6) . . . . ?
C13 C14 C15 C16 -61.3(6) . . . . ?
C13 C14 C15 C21 59.9(6) . . . . ?
C14 C15 C16 C17 60.7(6) . . . . ?
C21 C15 C16 C17 -59.8(6) . . . . ?
C15 C16 C17 C22 60.0(6) . . . . ?
C15 C16 C17 C18 -60.7(6) . . . . ?
N3 C13 C18 C17 -177.8(5) . . . . ?
C19 C13 C18 C17 59.9(5) . . . . ?
C14 C13 C18 C17 -57.8(6) . . . . ?
C16 C17 C18 C13 59.4(6) . . . . ?
C22 C17 C18 C13 -61.0(6) . . . . ?
N3 C13 C19 C20 174.7(4) . . . . ?
C18 C13 C19 C20 -60.5(5) . . . . ?
C14 C13 C19 C20 57.4(6) . . . . ?
C13 C19 C20 C21 -60.0(6) . . . . ?
C13 C19 C20 C22 60.1(6) . . . . ?
C19 C20 C21 C15 60.3(6) . . . . ?
C22 C20 C21 C15 -59.5(6) . . . . ?
C16 C15 C21 C20 59.5(6) . . . . ?
C14 C15 C21 C20 -60.3(6) . . . . ?
C16 C17 C22 C20 -60.8(6) . . . . ?
C18 C17 C22 C20 60.3(6) . . . . ?
C21 C20 C22 C17 60.9(6) . . . . ?
C19 C20 C22 C17 -59.4(6) . . . . ?

_refine_diff_density_max         1.999
_refine_diff_density_min         -1.457
_refine_diff_density_rms         0.118

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Moris881b
_audit_block_doi                 10.5517/ccdc.csd.cc2bwfrf
_database_code_depnum_ccdc_archive 'CCDC 2171325'
loop_
_audit_author_name
_audit_author_address
'HEMANTA Deka'
;Technion Israel Institute of Technology
India
;
_audit_update_record             
;
2022-05-07 deposited with the CCDC.	2022-09-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            'Moris881b (Hemanta Deka)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H88 N6 Si6 U'
_chemical_formula_sum            'C43 H88 N6 Si6 U'
_chemical_formula_weight         1095.76

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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2306(12)
_cell_length_b                   11.8646(13)
_cell_length_c                   22.222(2)
_cell_angle_alpha                97.759(2)
_cell_angle_beta                 93.070(3)
_cell_angle_gamma                116.034(4)
_cell_volume                     2615.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9123
_cell_measurement_theta_min      1.865
_cell_measurement_theta_max      25.054

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_F_000             1128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    3.275
_shelx_estimated_absorpt_T_min   0.546
_shelx_estimated_absorpt_T_max   0.695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.526
_exptl_absorpt_correction_T_max  0.675
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'APEX2 (Bruker AXS)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 95
_diffrn_reflns_number            21325
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.865
_diffrn_reflns_theta_max         25.054
_diffrn_reflns_theta_full        25.054
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             9123
_reflns_number_gt                8181
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service v2010.7.0.0'
_computing_cell_refinement       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0226P)²+1.0887P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9123
_refine_ls_number_parameters     527
_refine_ls_number_restraints     498
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0608
_refine_ls_wR_factor_gt          0.0585
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      0.992
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
U1 U 0.23238(2) 0.48691(2) 0.25088(2) 0.01752(5) Uani 1 1 d . U . . .
Si1 Si -0.07439(11) 0.33083(11) 0.13957(5) 0.0274(3) Uani 1 1 d . U . . .
Si2 Si 0.18366(11) 0.35035(12) 0.10312(5) 0.0291(3) Uani 1 1 d . U . . .
Si3 Si 0.11647(10) 0.69676(11) 0.29705(5) 0.0234(2) Uani 1 1 d . U . . .
Si4 Si 0.08078(11) 0.53016(11) 0.38918(5) 0.0263(3) Uani 1 1 d . U . . .
Si5 Si 0.44811(10) 0.36210(11) 0.31318(5) 0.0245(3) Uani 1 1 d . U . . .
Si6 Si 0.15834(11) 0.19315(11) 0.28770(5) 0.0241(3) Uani 1 1 d . U . . .
N1 N 0.4055(3) 0.6587(3) 0.24809(13) 0.0193(7) Uani 1 1 d . U . . .
N2 N 0.5124(3) 0.8432(3) 0.20057(14) 0.0214(7) Uani 1 1 d . U . . .
N3 N 0.5575(3) 0.8745(3) 0.30150(14) 0.0211(7) Uani 1 1 d . U . . .
N4 N 0.0939(3) 0.3757(3) 0.15992(14) 0.0216(7) Uani 1 1 d . U . . .
N5 N 0.1330(3) 0.5692(3) 0.31948(14) 0.0214(7) Uani 1 1 d . U . . .
N6 N 0.2890(3) 0.3420(3) 0.28864(14) 0.0205(7) Uani 1 1 d . U . . .
C1 C 0.4853(4) 0.7781(4) 0.25048(16) 0.0184(8) Uani 1 1 d . U . . .
C2 C 0.5926(4) 0.9721(4) 0.22210(19) 0.0295(10) Uani 1 1 d . U . . .
H2 H 0.6229 1.0367 0.1976 0.035 Uiso 1 1 calc R U . . .
C3 C 0.6195(4) 0.9902(4) 0.28163(18) 0.0271(9) Uani 1 1 d . U . . .
H3 H 0.6731 1.0702 0.3072 0.033 Uiso 1 1 calc R U . . .
C4 C 0.4939(4) 0.7939(4) 0.13630(17) 0.0231(9) Uani 1 1 d . U . . .
C5 C 0.5687(4) 0.7309(4) 0.11472(18) 0.0288(9) Uani 1 1 d . U . . .
C6 C 0.5621(4) 0.6995(5) 0.05192(19) 0.0372(11) Uani 1 1 d . U . . .
H6 H 0.6091 0.6547 0.0360 0.045 Uiso 1 1 calc R U . . .
C7 C 0.4888(5) 0.7317(5) 0.0117(2) 0.0416(12) Uani 1 1 d . U . . .
H7 H 0.4866 0.7098 -0.0312 0.050 Uiso 1 1 calc R U . . .
C8 C 0.4196(4) 0.7949(4) 0.03371(19) 0.0368(11) Uani 1 1 d . U . . .
H8 H 0.3705 0.8174 0.0056 0.044 Uiso 1 1 calc R U . . .
C9 C 0.4188(4) 0.8273(4) 0.09629(17) 0.0259(9) Uani 1 1 d . U . . .
C10 C 0.6641(4) 0.7098(4) 0.15769(19) 0.0303(10) Uani 1 1 d . U . . .
H10 H 0.6186 0.6817 0.1942 0.036 Uiso 1 1 calc R U . . .
C11 C 0.7902(4) 0.8330(5) 0.1799(2) 0.0520(14) Uani 1 1 d . U . . .
H11A H 0.8498 0.8176 0.2077 0.078 Uiso 1 1 calc R U . . .
H11B H 0.7669 0.8968 0.2015 0.078 Uiso 1 1 calc R U . . .
H11C H 0.8353 0.8644 0.1447 0.078 Uiso 1 1 calc R U . . .
C12 C 0.7036(5) 0.6081(5) 0.1298(2) 0.0427(12) Uani 1 1 d . U . . .
H12A H 0.7601 0.6390 0.0977 0.064 Uiso 1 1 calc R U . . .
H12B H 0.6229 0.5300 0.1121 0.064 Uiso 1 1 calc R U . . .
H12C H 0.7530 0.5901 0.1617 0.064 Uiso 1 1 calc R U . . .
C13 C 0.3407(4) 0.8992(4) 0.11716(19) 0.0299(10) Uani 1 1 d . U . . .
H13 H 0.3401 0.9040 0.1624 0.036 Uiso 1 1 calc R U . . .
C14 C 0.4068(5) 1.0360(4) 0.1040(2) 0.0439(12) Uani 1 1 d . U . . .
H14A H 0.4116 1.0335 0.0600 0.066 Uiso 1 1 calc R U . . .
H14B H 0.4971 1.0820 0.1263 0.066 Uiso 1 1 calc R U . . .
H14C H 0.3536 1.0796 0.1173 0.066 Uiso 1 1 calc R U . . .
C15 C 0.1961(4) 0.8325(5) 0.0867(2) 0.0395(12) Uani 1 1 d . U . . .
H15A H 0.1464 0.8755 0.1053 0.059 Uiso 1 1 calc R U . . .
H15B H 0.1549 0.7434 0.0923 0.059 Uiso 1 1 calc R U . . .
H15C H 0.1941 0.8360 0.0428 0.059 Uiso 1 1 calc R U . . .
C16 C 0.6024(4) 0.8651(4) 0.36410(16) 0.0207(8) Uani 1 1 d . U . . .
C17 C 0.6116(4) 0.9793(4) 0.41028(17) 0.0276(9) Uani 1 1 d . U . . .
H17A H 0.6714 1.0601 0.3975 0.033 Uiso 1 1 calc R U . . .
H17B H 0.5220 0.9757 0.4111 0.033 Uiso 1 1 calc R U . . .
C18 C 0.6659(4) 0.9752(4) 0.47420(19) 0.0365(11) Uani 1 1 d . U . . .
H18 H 0.6718 1.0497 0.5035 0.044 Uiso 1 1 calc R U . . .
C19 C 0.5731(4) 0.8538(4) 0.49491(19) 0.0347(10) Uani 1 1 d . U . . .
H19A H 0.4834 0.8497 0.4963 0.042 Uiso 1 1 calc R U . . .
H19B H 0.6078 0.8519 0.5365 0.042 Uiso 1 1 calc R U . . .
C20 C 0.5640(4) 0.7405(4) 0.44991(18) 0.0294(10) Uani 1 1 d . U . . .
H20 H 0.5029 0.6598 0.4634 0.035 Uiso 1 1 calc R U . . .
C21 C 0.5086(4) 0.7423(4) 0.38572(17) 0.0238(9) Uani 1 1 d . U . . .
H21A H 0.4186 0.7379 0.3865 0.029 Uiso 1 1 calc R U . . .
H21B H 0.5004 0.6672 0.3569 0.029 Uiso 1 1 calc R U . . .
C22 C 0.7029(4) 0.7471(4) 0.44915(19) 0.0337(10) Uani 1 1 d . U . . .
H22A H 0.6976 0.6727 0.4208 0.040 Uiso 1 1 calc R U . . .
H22B H 0.7379 0.7451 0.4906 0.040 Uiso 1 1 calc R U . . .
C23 C 0.7967(4) 0.8702(4) 0.42840(19) 0.0328(10) Uani 1 1 d . U . . .
H23 H 0.8875 0.8743 0.4277 0.039 Uiso 1 1 calc R U . . .
C24 C 0.8059(4) 0.9836(4) 0.4732(2) 0.0400(11) Uani 1 1 d . U . . .
H24A H 0.8666 1.0640 0.4603 0.048 Uiso 1 1 calc R U . . .
H24B H 0.8421 0.9828 0.5146 0.048 Uiso 1 1 calc R U . . .
C25 C 0.7421(4) 0.8713(4) 0.36410(18) 0.0263(9) Uani 1 1 d . U . . .
H25A H 0.7370 0.7973 0.3354 0.032 Uiso 1 1 calc R U . . .
H25B H 0.8033 0.9499 0.3500 0.032 Uiso 1 1 calc R U . . .
C26 C -0.1736(4) 0.1560(4) 0.1085(2) 0.0430(12) Uani 1 1 d . U . . .
H26A H -0.1449 0.1355 0.0694 0.064 Uiso 1 1 calc R U . . .
H26B H -0.2688 0.1342 0.1022 0.064 Uiso 1 1 calc R U . . .
H26C H -0.1590 0.1069 0.1377 0.064 Uiso 1 1 calc R U . . .
C27 C -0.1030(4) 0.4150(5) 0.0790(2) 0.0434(12) Uani 1 1 d . U . . .
H27A H -0.0484 0.5071 0.0916 0.065 Uiso 1 1 calc R U . . .
H27B H -0.1976 0.3955 0.0732 0.065 Uiso 1 1 calc R U . . .
H27C H -0.0779 0.3863 0.0404 0.065 Uiso 1 1 calc R U . . .
C28 C -0.1590(4) 0.3631(5) 0.2054(2) 0.0375(11) Uani 1 1 d . U . . .
H28A H -0.1826 0.2947 0.2295 0.056 Uiso 1 1 calc R U . . .
H28B H -0.2402 0.3669 0.1899 0.056 Uiso 1 1 calc R U . . .
H28C H -0.0984 0.4446 0.2314 0.056 Uiso 1 1 calc R U . . .
C29 C 0.1139(5) 0.1851(5) 0.0585(2) 0.0524(14) Uani 1 1 d . U . . .
H29A H 0.0796 0.1236 0.0862 0.079 Uiso 1 1 calc R U . . .
H29B H 0.1844 0.1738 0.0383 0.079 Uiso 1 1 calc R U . . .
H29C H 0.0411 0.1712 0.0275 0.079 Uiso 1 1 calc R U . . .
C30 C 0.3530(4) 0.3840(4) 0.13985(19) 0.0358(11) Uani 1 1 d . U . . .
H30A H 0.3977 0.4716 0.1626 0.054 Uiso 1 1 calc R U . . .
H30B H 0.4064 0.3734 0.1081 0.054 Uiso 1 1 calc R U . . .
H30C H 0.3431 0.3245 0.1680 0.054 Uiso 1 1 calc R U . . .
C31 C 0.2118(5) 0.4593(5) 0.0473(2) 0.0554(14) Uani 1 1 d . U . . .
H31A H 0.2423 0.5465 0.0692 0.083 Uiso 1 1 calc R U . . .
H31B H 0.1281 0.4330 0.0208 0.083 Uiso 1 1 calc R U . . .
H31C H 0.2798 0.4560 0.0222 0.083 Uiso 1 1 calc R U . . .
C32 C -0.0463(4) 0.6990(4) 0.3091(2) 0.0365(11) Uani 1 1 d . U . . .
H32A H -0.1195 0.6237 0.2838 0.055 Uiso 1 1 calc R U . . .
H32B H -0.0453 0.7762 0.2975 0.055 Uiso 1 1 calc R U . . .
H32C H -0.0593 0.6984 0.3524 0.055 Uiso 1 1 calc R U . . .
C33 C 0.1251(4) 0.6902(4) 0.21319(18) 0.0321(10) Uani 1 1 d . U . . .
H33A H 0.2107 0.6933 0.2039 0.048 Uiso 1 1 calc R U . . .
H33B H 0.1173 0.7631 0.2007 0.048 Uiso 1 1 calc R U . . .
H33C H 0.0518 0.6108 0.1908 0.048 Uiso 1 1 calc R U . . .
C34 C 0.2507(4) 0.8564(4) 0.3347(2) 0.0337(10) Uani 1 1 d . U . . .
H34A H 0.2456 0.8681 0.3789 0.051 Uiso 1 1 calc R U . . .
H34B H 0.2386 0.9231 0.3176 0.051 Uiso 1 1 calc R U . . .
H34C H 0.3381 0.8617 0.3275 0.051 Uiso 1 1 calc R U . . .
C35 C -0.1041(4) 0.4267(5) 0.3820(2) 0.0430(12) Uani 1 1 d . U . . .
H35A H -0.1510 0.4671 0.3619 0.065 Uiso 1 1 calc R U . . .
H35B H -0.1313 0.4157 0.4228 0.065 Uiso 1 1 calc R U . . .
H35C H -0.1265 0.3433 0.3575 0.065 Uiso 1 1 calc R U . . .
C36 C 0.1178(5) 0.6729(4) 0.4487(2) 0.0438(12) Uani 1 1 d . U . . .
H36A H 0.2142 0.7289 0.4553 0.066 Uiso 1 1 calc R U . . .
H36B H 0.0879 0.6451 0.4872 0.066 Uiso 1 1 calc R U . . .
H36C H 0.0707 0.7192 0.4349 0.066 Uiso 1 1 calc R U . . .
C37 C 0.1692(5) 0.4482(5) 0.4233(2) 0.0395(11) Uani 1 1 d . U . . .
H37A H 0.1587 0.3744 0.3936 0.059 Uiso 1 1 calc R U . . .
H37B H 0.1311 0.4196 0.4603 0.059 Uiso 1 1 calc R U . . .
H37C H 0.2644 0.5074 0.4338 0.059 Uiso 1 1 calc R U . . .
C38 C 0.4836(4) 0.3973(4) 0.3981(2) 0.0377(11) Uani 1 1 d . U . . .
H38A H 0.4728 0.4730 0.4138 0.056 Uiso 1 1 calc R U . . .
H38B H 0.5755 0.4130 0.4103 0.056 Uiso 1 1 calc R U . . .
H38C H 0.4214 0.3245 0.4149 0.056 Uiso 1 1 calc R U . . .
C39 C 0.5808(4) 0.4914(4) 0.2817(2) 0.0325(10) Uani 1 1 d . U . . .
H39A H 0.5807 0.4617 0.2383 0.049 Uiso 1 1 calc R U . . .
H39B H 0.6680 0.5145 0.3043 0.049 Uiso 1 1 calc R U . . .
H39C H 0.5636 0.5661 0.2858 0.049 Uiso 1 1 calc R U . . .
C40 C 0.4782(4) 0.2207(4) 0.2883(2) 0.0446(12) Uani 1 1 d . U . . .
H40A H 0.4168 0.1482 0.3057 0.067 Uiso 1 1 calc R U . . .
H40B H 0.5705 0.2410 0.3027 0.067 Uiso 1 1 calc R U . . .
H40C H 0.4629 0.1986 0.2435 0.067 Uiso 1 1 calc R U . . .
C41 C -0.0044(4) 0.2015(4) 0.2791(2) 0.0334(10) Uani 1 1 d . U . . .
H41A H 0.0006 0.2732 0.3087 0.050 Uiso 1 1 calc R U . . .
H41B H -0.0764 0.1220 0.2866 0.050 Uiso 1 1 calc R U . . .
H41C H -0.0225 0.2138 0.2375 0.050 Uiso 1 1 calc R U . . .
C42 C 0.1582(4) 0.1275(4) 0.35944(19) 0.0350(11) Uani 1 1 d . U . . .
H42A H 0.2413 0.1206 0.3671 0.052 Uiso 1 1 calc R U . . .
H42B H 0.0818 0.0430 0.3550 0.052 Uiso 1 1 calc R U . . .
H42C H 0.1515 0.1845 0.3939 0.052 Uiso 1 1 calc R U . . .
C43 C 0.1490(5) 0.0715(4) 0.2225(2) 0.0410(12) Uani 1 1 d . U . . .
H43A H 0.1383 0.0990 0.1837 0.061 Uiso 1 1 calc R U . . .
H43B H 0.0724 -0.0104 0.2238 0.061 Uiso 1 1 calc R U . . .
H43C H 0.2313 0.0619 0.2256 0.061 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
U1 N1 2.123(3) . ?
U1 N5 2.294(3) . ?
U1 N6 2.315(3) . ?
U1 N4 2.321(3) . ?
Si1 N4 1.738(3) . ?
Si1 C28 1.873(4) . ?
Si1 C27 1.874(4) . ?
Si1 C26 1.877(5) . ?
Si2 N4 1.732(3) . ?
Si2 C31 1.852(5) . ?
Si2 C29 1.867(5) . ?
Si2 C30 1.876(4) . ?
Si3 N5 1.736(3) . ?
Si3 C33 1.864(4) . ?
Si3 C34 1.868(4) . ?
Si3 C32 1.873(4) . ?
Si4 N5 1.735(3) . ?
Si4 C37 1.863(4) . ?
Si4 C36 1.873(4) . ?
Si4 C35 1.875(4) . ?
Si5 N6 1.742(3) . ?
Si5 C38 1.858(4) . ?
Si5 C39 1.860(4) . ?
Si5 C40 1.871(4) . ?
Si6 N6 1.727(3) . ?
Si6 C43 1.866(4) . ?
Si6 C42 1.866(4) . ?
Si6 C41 1.875(4) . ?
N1 C1 1.294(5) . ?
N2 C2 1.388(5) . ?
N2 C1 1.407(5) . ?
N2 C4 1.436(5) . ?
N3 C3 1.387(5) . ?
N3 C1 1.410(5) . ?
N3 C16 1.490(5) . ?
C2 C3 1.308(5) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.403(5) . ?
C4 C5 1.411(5) . ?
C5 C6 1.384(6) . ?
C5 C10 1.520(5) . ?
C6 C7 1.383(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.364(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.393(5) . ?
C8 H8 0.9500 . ?
C9 C13 1.518(6) . ?
C10 C11 1.517(6) . ?
C10 C12 1.528(6) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.528(6) . ?
C13 C14 1.537(6) . ?
C13 H13 1.0000 . ?
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 C21 1.536(5) . ?
C16 C25 1.538(5) . ?
C16 C17 1.547(5) . ?
C17 C18 1.531(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.511(6) . ?
C18 C24 1.533(6) . ?
C18 H18 1.0000 . ?
C19 C20 1.524(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C22 1.528(6) . ?
C20 C21 1.532(5) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.529(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.522(6) . ?
C23 C25 1.528(5) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
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 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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 . ?

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
N1 U1 N5 98.06(11) . . ?
N1 U1 N6 110.90(11) . . ?
N5 U1 N6 111.93(11) . . ?
N1 U1 N4 118.10(11) . . ?
N5 U1 N4 112.89(11) . . ?
N6 U1 N4 105.12(11) . . ?
N4 Si1 C28 113.15(17) . . ?
N4 Si1 C27 112.72(18) . . ?
C28 Si1 C27 106.3(2) . . ?
N4 Si1 C26 112.86(19) . . ?
C28 Si1 C26 105.3(2) . . ?
C27 Si1 C26 105.9(2) . . ?
N4 Si2 C31 112.5(2) . . ?
N4 Si2 C29 116.5(2) . . ?
C31 Si2 C29 107.2(3) . . ?
N4 Si2 C30 108.41(17) . . ?
C31 Si2 C30 106.6(2) . . ?
C29 Si2 C30 104.9(2) . . ?
N5 Si3 C33 109.55(17) . . ?
N5 Si3 C34 114.17(17) . . ?
C33 Si3 C34 106.0(2) . . ?
N5 Si3 C32 114.79(18) . . ?
C33 Si3 C32 105.22(19) . . ?
C34 Si3 C32 106.4(2) . . ?
N5 Si4 C37 111.50(18) . . ?
N5 Si4 C36 113.15(19) . . ?
C37 Si4 C36 104.6(2) . . ?
N5 Si4 C35 111.91(18) . . ?
C37 Si4 C35 109.1(2) . . ?
C36 Si4 C35 106.2(2) . . ?
N6 Si5 C38 111.54(18) . . ?
N6 Si5 C39 112.14(16) . . ?
C38 Si5 C39 108.8(2) . . ?
N6 Si5 C40 114.78(18) . . ?
C38 Si5 C40 105.7(2) . . ?
C39 Si5 C40 103.3(2) . . ?
N6 Si6 C43 112.98(18) . . ?
N6 Si6 C42 114.64(17) . . ?
C43 Si6 C42 107.7(2) . . ?
N6 Si6 C41 109.78(17) . . ?
C43 Si6 C41 106.4(2) . . ?
C42 Si6 C41 104.7(2) . . ?
C1 N1 U1 162.0(3) . . ?
C2 N2 C1 109.1(3) . . ?
C2 N2 C4 119.7(3) . . ?
C1 N2 C4 129.6(3) . . ?
C3 N3 C1 108.8(3) . . ?
C3 N3 C16 118.7(3) . . ?
C1 N3 C16 130.2(3) . . ?
Si2 N4 Si1 117.73(18) . . ?
Si2 N4 U1 111.25(15) . . ?
Si1 N4 U1 130.67(16) . . ?
Si4 N5 Si3 116.86(18) . . ?
Si4 N5 U1 131.18(16) . . ?
Si3 N5 U1 111.89(15) . . ?
Si6 N6 Si5 116.47(17) . . ?
Si6 N6 U1 115.68(14) . . ?
Si5 N6 U1 127.71(16) . . ?
N1 C1 N2 126.1(3) . . ?
N1 C1 N3 129.9(3) . . ?
N2 C1 N3 103.8(3) . . ?
C3 C2 N2 108.9(4) . . ?
C3 C2 H2 125.6 . . ?
N2 C2 H2 125.6 . . ?
C2 C3 N3 109.4(4) . . ?
C2 C3 H3 125.3 . . ?
N3 C3 H3 125.3 . . ?
C9 C4 C5 121.9(4) . . ?
C9 C4 N2 118.6(3) . . ?
C5 C4 N2 118.7(3) . . ?
C6 C5 C4 117.2(4) . . ?
C6 C5 C10 120.5(4) . . ?
C4 C5 C10 122.0(4) . . ?
C7 C6 C5 121.7(4) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C8 C7 C6 119.9(4) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 121.8(4) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C8 C9 C4 117.4(4) . . ?
C8 C9 C13 118.6(4) . . ?
C4 C9 C13 124.0(3) . . ?
C11 C10 C5 110.7(4) . . ?
C11 C10 C12 108.6(4) . . ?
C5 C10 C12 114.1(4) . . ?
C11 C10 H10 107.7 . . ?
C5 C10 H10 107.7 . . ?
C12 C10 H10 107.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C15 112.2(4) . . ?
C9 C13 C14 111.2(3) . . ?
C15 C13 C14 108.8(4) . . ?
C9 C13 H13 108.2 . . ?
C15 C13 H13 108.2 . . ?
C14 C13 H13 108.2 . . ?
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 . . ?
N3 C16 C21 113.6(3) . . ?
N3 C16 C25 108.2(3) . . ?
C21 C16 C25 109.0(3) . . ?
N3 C16 C17 109.2(3) . . ?
C21 C16 C17 107.8(3) . . ?
C25 C16 C17 109.0(3) . . ?
C18 C17 C16 109.7(3) . . ?
C18 C17 H17A 109.7 . . ?
C16 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
C16 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C19 C18 C17 110.1(3) . . ?
C19 C18 C24 110.3(4) . . ?
C17 C18 C24 109.7(4) . . ?
C19 C18 H18 108.9 . . ?
C17 C18 H18 108.9 . . ?
C24 C18 H18 108.9 . . ?
C18 C19 C20 108.7(4) . . ?
C18 C19 H19A 109.9 . . ?
C20 C19 H19A 109.9 . . ?
C18 C19 H19B 109.9 . . ?
C20 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
C19 C20 C22 109.2(3) . . ?
C19 C20 C21 110.0(3) . . ?
C22 C20 C21 110.1(3) . . ?
C19 C20 H20 109.2 . . ?
C22 C20 H20 109.2 . . ?
C21 C20 H20 109.2 . . ?
C20 C21 C16 109.7(3) . . ?
C20 C21 H21A 109.7 . . ?
C16 C21 H21A 109.7 . . ?
C20 C21 H21B 109.7 . . ?
C16 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C20 C22 C23 109.5(3) . . ?
C20 C22 H22A 109.8 . . ?
C23 C22 H22A 109.8 . . ?
C20 C22 H22B 109.8 . . ?
C23 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
C24 C23 C25 110.3(3) . . ?
C24 C23 C22 109.1(4) . . ?
C25 C23 C22 109.2(3) . . ?
C24 C23 H23 109.4 . . ?
C25 C23 H23 109.4 . . ?
C22 C23 H23 109.4 . . ?
C23 C24 C18 108.8(3) . . ?
C23 C24 H24A 109.9 . . ?
C18 C24 H24A 109.9 . . ?
C23 C24 H24B 109.9 . . ?
C18 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
C23 C25 C16 110.3(3) . . ?
C23 C25 H25A 109.6 . . ?
C16 C25 H25A 109.6 . . ?
C23 C25 H25B 109.6 . . ?
C16 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
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 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si1 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 . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si2 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 . . ?
Si3 C33 H33A 109.5 . . ?
Si3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si3 C34 H34A 109.5 . . ?
Si3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si3 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 . . ?
Si4 C36 H36A 109.5 . . ?
Si4 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si4 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si4 C37 H37A 109.5 . . ?
Si4 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si4 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si5 C38 H38A 109.5 . . ?
Si5 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si5 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si5 C39 H39A 109.5 . . ?
Si5 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si5 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si5 C40 H40A 109.5 . . ?
Si5 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si5 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 . . ?
Si6 C42 H42A 109.5 . . ?
Si6 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si6 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si6 C43 H43A 109.5 . . ?
Si6 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si6 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

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
C31 Si2 N4 Si1 70.8(3) . . . . ?
C29 Si2 N4 Si1 -53.6(3) . . . . ?
C30 Si2 N4 Si1 -171.6(2) . . . . ?
C31 Si2 N4 U1 -103.2(2) . . . . ?
C29 Si2 N4 U1 132.5(2) . . . . ?
C30 Si2 N4 U1 14.5(2) . . . . ?
C28 Si1 N4 Si2 179.8(2) . . . . ?
C27 Si1 N4 Si2 -59.5(3) . . . . ?
C26 Si1 N4 Si2 60.4(3) . . . . ?
C28 Si1 N4 U1 -7.6(3) . . . . ?
C27 Si1 N4 U1 113.0(2) . . . . ?
C26 Si1 N4 U1 -127.1(2) . . . . ?
C37 Si4 N5 Si3 -154.5(2) . . . . ?
C36 Si4 N5 Si3 -36.9(3) . . . . ?
C35 Si4 N5 Si3 83.0(3) . . . . ?
C37 Si4 N5 U1 22.1(3) . . . . ?
C36 Si4 N5 U1 139.7(2) . . . . ?
C35 Si4 N5 U1 -100.4(3) . . . . ?
C33 Si3 N5 Si4 -162.0(2) . . . . ?
C34 Si3 N5 Si4 79.4(2) . . . . ?
C32 Si3 N5 Si4 -43.9(3) . . . . ?
C33 Si3 N5 U1 20.8(2) . . . . ?
C34 Si3 N5 U1 -97.9(2) . . . . ?
C32 Si3 N5 U1 138.86(18) . . . . ?
C43 Si6 N6 Si5 -75.3(2) . . . . ?
C42 Si6 N6 Si5 48.6(3) . . . . ?
C41 Si6 N6 Si5 166.1(2) . . . . ?
C43 Si6 N6 U1 100.8(2) . . . . ?
C42 Si6 N6 U1 -135.32(19) . . . . ?
C41 Si6 N6 U1 -17.8(2) . . . . ?
C38 Si5 N6 Si6 -82.7(2) . . . . ?
C39 Si5 N6 Si6 155.0(2) . . . . ?
C40 Si5 N6 Si6 37.5(3) . . . . ?
C38 Si5 N6 U1 101.8(2) . . . . ?
C39 Si5 N6 U1 -20.6(3) . . . . ?
C40 Si5 N6 U1 -138.1(2) . . . . ?
U1 N1 C1 N2 -94.3(9) . . . . ?
U1 N1 C1 N3 81.0(9) . . . . ?
C2 N2 C1 N1 174.2(4) . . . . ?
C4 N2 C1 N1 -20.1(6) . . . . ?
C2 N2 C1 N3 -2.1(4) . . . . ?
C4 N2 C1 N3 163.6(3) . . . . ?
C3 N3 C1 N1 -174.3(4) . . . . ?
C16 N3 C1 N1 23.6(6) . . . . ?
C3 N3 C1 N2 1.8(4) . . . . ?
C16 N3 C1 N2 -160.4(3) . . . . ?
C1 N2 C2 C3 1.6(4) . . . . ?
C4 N2 C2 C3 -165.7(3) . . . . ?
N2 C2 C3 N3 -0.4(5) . . . . ?
C1 N3 C3 C2 -0.9(4) . . . . ?
C16 N3 C3 C2 163.6(3) . . . . ?
C2 N2 C4 C9 -69.7(5) . . . . ?
C1 N2 C4 C9 125.9(4) . . . . ?
C2 N2 C4 C5 100.4(4) . . . . ?
C1 N2 C4 C5 -64.0(5) . . . . ?
C9 C4 C5 C6 -1.9(6) . . . . ?
N2 C4 C5 C6 -171.6(4) . . . . ?
C9 C4 C5 C10 172.0(4) . . . . ?
N2 C4 C5 C10 2.2(6) . . . . ?
C4 C5 C6 C7 2.0(7) . . . . ?
C10 C5 C6 C7 -172.0(4) . . . . ?
C5 C6 C7 C8 -0.7(7) . . . . ?
C6 C7 C8 C9 -0.8(7) . . . . ?
C7 C8 C9 C4 0.8(7) . . . . ?
C7 C8 C9 C13 179.2(4) . . . . ?
C5 C4 C9 C8 0.6(6) . . . . ?
N2 C4 C9 C8 170.3(4) . . . . ?
C5 C4 C9 C13 -177.7(4) . . . . ?
N2 C4 C9 C13 -8.0(6) . . . . ?
C6 C5 C10 C11 99.3(5) . . . . ?
C4 C5 C10 C11 -74.4(5) . . . . ?
C6 C5 C10 C12 -23.6(6) . . . . ?
C4 C5 C10 C12 162.7(4) . . . . ?
C8 C9 C13 C15 53.0(5) . . . . ?
C4 C9 C13 C15 -128.8(4) . . . . ?
C8 C9 C13 C14 -69.1(5) . . . . ?
C4 C9 C13 C14 109.1(4) . . . . ?
C3 N3 C16 C21 168.1(3) . . . . ?
C1 N3 C16 C21 -31.2(5) . . . . ?
C3 N3 C16 C25 -70.8(4) . . . . ?
C1 N3 C16 C25 89.9(4) . . . . ?
C3 N3 C16 C17 47.7(4) . . . . ?
C1 N3 C16 C17 -151.6(4) . . . . ?
N3 C16 C17 C18 -176.6(3) . . . . ?
C21 C16 C17 C18 59.5(4) . . . . ?
C25 C16 C17 C18 -58.6(4) . . . . ?
C16 C17 C18 C19 -60.9(5) . . . . ?
C16 C17 C18 C24 60.6(5) . . . . ?
C17 C18 C19 C20 60.4(4) . . . . ?
C24 C18 C19 C20 -60.8(4) . . . . ?
C18 C19 C20 C22 60.6(4) . . . . ?
C18 C19 C20 C21 -60.3(4) . . . . ?
C19 C20 C21 C16 61.0(4) . . . . ?
C22 C20 C21 C16 -59.4(4) . . . . ?
N3 C16 C21 C20 179.2(3) . . . . ?
C25 C16 C21 C20 58.5(4) . . . . ?
C17 C16 C21 C20 -59.6(4) . . . . ?
C19 C20 C22 C23 -60.9(4) . . . . ?
C21 C20 C22 C23 60.0(4) . . . . ?
C20 C22 C23 C24 60.6(4) . . . . ?
C20 C22 C23 C25 -60.0(4) . . . . ?
C25 C23 C24 C18 60.1(5) . . . . ?
C22 C23 C24 C18 -59.7(4) . . . . ?
C19 C18 C24 C23 60.6(5) . . . . ?
C17 C18 C24 C23 -60.8(5) . . . . ?
C24 C23 C25 C16 -59.5(5) . . . . ?
C22 C23 C25 C16 60.3(4) . . . . ?
N3 C16 C25 C23 176.5(3) . . . . ?
C21 C16 C25 C23 -59.5(4) . . . . ?
C17 C16 C25 C23 57.9(4) . . . . ?

_refine_diff_density_max         0.746
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.096

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Moris819b
_audit_block_doi                 10.5517/ccdc.csd.cc2bwfsg
_database_code_depnum_ccdc_archive 'CCDC 2171326'
loop_
_audit_author_name
_audit_author_address
'HEMANTA Deka'
;Technion Israel Institute of Technology
Israel
;
_audit_update_record             
;
2022-05-07 deposited with the CCDC.	2022-09-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            'Moris819b (Hemanta Deka)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H58 N3 Th, C7 H8'
_chemical_formula_sum            'C50 H66 N3 Th'
_chemical_formula_weight         941.09

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'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5397(6)
_cell_length_b                   13.0967(7)
_cell_length_c                   17.5453(9)
_cell_angle_alpha                77.6940(10)
_cell_angle_beta                 82.0850(10)
_cell_angle_gamma                71.0080(10)
_cell_volume                     2231.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    7917
_cell_measurement_theta_min      1.672
_cell_measurement_theta_max      25.082

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_F_000             954
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    3.377
_shelx_estimated_absorpt_T_min   0.537
_shelx_estimated_absorpt_T_max   0.631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.517
_exptl_absorpt_correction_T_max  0.621
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'APEX2 (Bruker AXS)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 95
_diffrn_reflns_number            20741
_diffrn_reflns_av_unetI/netI     0.0721
_diffrn_reflns_av_R_equivalents  0.0900
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.672
_diffrn_reflns_theta_max         25.082
_diffrn_reflns_theta_full        25.082
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7917
_reflns_number_gt                7032
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service v2010.7.0.0'
_computing_cell_refinement       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0216P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7917
_refine_ls_number_parameters     530
_refine_ls_number_restraints     638
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0692
_refine_ls_wR_factor_gt          0.0675
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.32817(2) 0.34550(2) 0.31930(2) 0.02136(6) Uani 1 1 d . U . . .
N1 N 0.2044(3) 0.3125(2) 0.24231(18) 0.0254(7) Uani 1 1 d . U . . .
N2 N 0.1179(4) 0.3768(3) 0.1169(2) 0.0306(8) Uani 1 1 d . U . . .
N3 N 0.1011(4) 0.2159(3) 0.1762(2) 0.0326(8) Uani 1 1 d . U . . .
C1 C 0.1467(4) 0.3011(3) 0.1862(2) 0.0231(8) Uani 1 1 d . U . . .
C2 C 0.0573(5) 0.3396(4) 0.0682(3) 0.0476(13) Uani 1 1 d . U . . .
H2 H 0.0280 0.3768 0.0180 0.057 Uiso 1 1 calc R U . . .
C3 C 0.0473(5) 0.2428(4) 0.1043(3) 0.0483(13) Uani 1 1 d . U . . .
H3 H 0.0092 0.1986 0.0840 0.058 Uiso 1 1 calc R U . . .
C4 C 0.1277(4) 0.4864(3) 0.1031(2) 0.0287(9) Uani 1 1 d . U . . .
C5 C 0.0243(4) 0.5659(3) 0.1356(2) 0.0322(10) Uani 1 1 d . U . . .
C6 C 0.0322(5) 0.6720(3) 0.1204(3) 0.0394(11) Uani 1 1 d . U . . .
H6 H -0.0366 0.7272 0.1426 0.047 Uiso 1 1 calc R U . . .
C7 C 0.1364(5) 0.6998(3) 0.0742(3) 0.0373(11) Uani 1 1 d . U . . .
C8 C 0.2351(5) 0.6194(3) 0.0413(3) 0.0368(10) Uani 1 1 d . U . . .
H8 H 0.3065 0.6382 0.0083 0.044 Uiso 1 1 calc R U . . .
C9 C 0.2325(4) 0.5112(3) 0.0556(2) 0.0318(10) Uani 1 1 d . U . . .
C10 C -0.0953(5) 0.5389(4) 0.1810(3) 0.0534(13) Uani 1 1 d . U . . .
H10A H -0.1382 0.5093 0.1485 0.080 Uiso 1 1 calc R U . . .
H10B H -0.1597 0.6056 0.1964 0.080 Uiso 1 1 calc R U . . .
H10C H -0.0662 0.4842 0.2280 0.080 Uiso 1 1 calc R U . . .
C11 C 0.1448(6) 0.8163(4) 0.0573(3) 0.0627(16) Uani 1 1 d . U . . .
H11A H 0.0538 0.8685 0.0567 0.094 Uiso 1 1 calc R U . . .
H11B H 0.1938 0.8293 0.0064 0.094 Uiso 1 1 calc R U . . .
H11C H 0.1923 0.8263 0.0982 0.094 Uiso 1 1 calc R U . . .
C12 C 0.3390(5) 0.4262(4) 0.0162(3) 0.0526(13) Uani 1 1 d . U . . .
H12A H 0.3825 0.3641 0.0559 0.079 Uiso 1 1 calc R U . . .
H12B H 0.4065 0.4589 -0.0135 0.079 Uiso 1 1 calc R U . . .
H12C H 0.2972 0.4005 -0.0194 0.079 Uiso 1 1 calc R U . . .
C13 C 0.0907(4) 0.1182(3) 0.2344(3) 0.0320(9) Uani 1 1 d . U . . .
C15 C 0.0101(7) -0.0649(5) 0.2669(5) 0.0835(19) Uani 1 1 d . U . . .
H15A H -0.0225 -0.1291 0.2724 0.100 Uiso 0.478(6) 1 calc R U P A 2
H15B H -0.0058 -0.0231 0.2131 0.100 Uiso 0.478(6) 1 calc R U P A 2
C16 C 0.1542(6) -0.1057(4) 0.2734(4) 0.0671(16) Uani 1 1 d . U . . .
H16A H 0.1789 -0.1867 0.2858 0.081 Uiso 0.522(6) 1 calc R U P A 1
H16B H 0.1970 -0.0866 0.2208 0.081 Uiso 0.522(6) 1 calc R U P A 1
C17 C 0.2175(7) -0.0726(6) 0.3278(5) 0.088(2) Uani 1 1 d . U . . .
H17A H 0.2726 -0.1401 0.3599 0.106 Uiso 0.478(6) 1 calc R U P A 2
H17B H 0.2803 -0.0345 0.2969 0.106 Uiso 0.478(6) 1 calc R U P A 2
C19 C -0.0740(6) 0.0046(5) 0.3210(4) 0.0712(16) Uani 1 1 d . U . . .
H19A H -0.1305 0.0722 0.2897 0.085 Uiso 0.522(6) 1 calc R U P A 1
H19B H -0.1355 -0.0343 0.3524 0.085 Uiso 0.522(6) 1 calc R U P A 1
C20 C -0.0088(8) 0.0372(7) 0.3743(5) 0.096(2) Uani 1 1 d . U . . .
H20A H -0.0507 0.0183 0.4273 0.116 Uiso 0.478(6) 1 calc R U P A 2
H20B H -0.0333 0.1182 0.3619 0.116 Uiso 0.478(6) 1 calc R U P A 2
C22 C 0.1346(6) -0.0033(4) 0.3801(3) 0.0616(14) Uani 1 1 d . U . . .
H22A H 0.1671 0.0611 0.3737 0.074 Uiso 0.522(6) 1 calc R U P A 1
H22B H 0.1508 -0.0441 0.4341 0.074 Uiso 0.522(6) 1 calc R U P A 1
C23 C 0.2869(4) 0.3878(4) 0.4765(3) 0.0371(10) Uani 1 1 d . U . . .
C24 C 0.2008(4) 0.3258(3) 0.4714(2) 0.0335(9) Uani 1 1 d . U . . .
C25 C 0.0973(4) 0.3933(3) 0.4239(3) 0.0327(9) Uani 1 1 d . U . . .
C26 C 0.1207(5) 0.4964(3) 0.3980(3) 0.0348(10) Uani 1 1 d . U . . .
C27 C 0.2374(5) 0.4922(3) 0.4305(3) 0.0349(10) Uani 1 1 d . U . . .
C28 C 0.3928(5) 0.3574(5) 0.5334(3) 0.0647(17) Uani 1 1 d . U . . .
H28A H 0.4153 0.2787 0.5551 0.097 Uiso 1 1 calc R U . . .
H28B H 0.3589 0.3995 0.5758 0.097 Uiso 1 1 calc R U . . .
H28C H 0.4735 0.3740 0.5064 0.097 Uiso 1 1 calc R U . . .
C29 C 0.2133(6) 0.2109(4) 0.5139(3) 0.0570(15) Uani 1 1 d . U . . .
H29A H 0.2519 0.1595 0.4775 0.086 Uiso 1 1 calc R U . . .
H29B H 0.1241 0.2059 0.5351 0.086 Uiso 1 1 calc R U . . .
H29C H 0.2720 0.1924 0.5568 0.086 Uiso 1 1 calc R U . . .
C30 C -0.0254(5) 0.3701(4) 0.4087(3) 0.0497(13) Uani 1 1 d . U . . .
H30A H -0.0233 0.3680 0.3530 0.075 Uiso 1 1 calc R U . . .
H30B H -0.1057 0.4279 0.4232 0.075 Uiso 1 1 calc R U . . .
H30C H -0.0279 0.2990 0.4398 0.075 Uiso 1 1 calc R U . . .
C31 C 0.0282(5) 0.5964(4) 0.3521(3) 0.0536(14) Uani 1 1 d . U . . .
H31A H 0.0612 0.6593 0.3482 0.080 Uiso 1 1 calc R U . . .
H31B H -0.0625 0.6119 0.3785 0.080 Uiso 1 1 calc R U . . .
H31C H 0.0253 0.5833 0.2995 0.080 Uiso 1 1 calc R U . . .
C32 C 0.2947(6) 0.5867(4) 0.4239(4) 0.0621(16) Uani 1 1 d . U . . .
H32A H 0.3914 0.5574 0.4310 0.093 Uiso 1 1 calc R U . . .
H32B H 0.2494 0.6304 0.4644 0.093 Uiso 1 1 calc R U . . .
H32C H 0.2803 0.6332 0.3722 0.093 Uiso 1 1 calc R U . . .
C33 C 0.5805(4) 0.1974(4) 0.3700(3) 0.0350(10) Uani 1 1 d . U . . .
C34 C 0.6134(4) 0.2883(4) 0.3234(3) 0.0359(10) Uani 1 1 d . U . . .
C35 C 0.5936(4) 0.2903(3) 0.2452(3) 0.0340(10) Uani 1 1 d . U . . .
C36 C 0.5478(4) 0.2000(3) 0.2440(3) 0.0327(9) Uani 1 1 d . U . . .
C37 C 0.5381(4) 0.1436(3) 0.3210(3) 0.0318(9) Uani 1 1 d . U . . .
C38 C 0.6106(5) 0.1487(4) 0.4539(3) 0.0539(14) Uani 1 1 d . U . . .
H38A H 0.6422 0.1981 0.4758 0.081 Uiso 1 1 calc R U . . .
H38B H 0.6805 0.0774 0.4561 0.081 Uiso 1 1 calc R U . . .
H38C H 0.5288 0.1388 0.4842 0.081 Uiso 1 1 calc R U . . .
C39 C 0.6653(5) 0.3668(4) 0.3517(4) 0.0590(15) Uani 1 1 d . U . . .
H39A H 0.7183 0.3992 0.3088 0.089 Uiso 1 1 calc R U . . .
H39B H 0.7223 0.3272 0.3950 0.089 Uiso 1 1 calc R U . . .
H39C H 0.5893 0.4251 0.3698 0.089 Uiso 1 1 calc R U . . .
C40 C 0.6351(5) 0.3626(4) 0.1745(3) 0.0534(14) Uani 1 1 d . U . . .
H40A H 0.5736 0.3773 0.1335 0.080 Uiso 1 1 calc R U . . .
H40B H 0.7269 0.3257 0.1551 0.080 Uiso 1 1 calc R U . . .
H40C H 0.6319 0.4320 0.1885 0.080 Uiso 1 1 calc R U . . .
C41 C 0.5227(5) 0.1659(4) 0.1714(3) 0.0500(13) Uani 1 1 d . U . . .
H41A H 0.5257 0.0886 0.1836 0.075 Uiso 1 1 calc R U . . .
H41B H 0.5923 0.1756 0.1298 0.075 Uiso 1 1 calc R U . . .
H41C H 0.4341 0.2114 0.1540 0.075 Uiso 1 1 calc R U . . .
C42 C 0.3517(5) 0.5233(3) 0.2420(3) 0.0383(10) Uani 1 1 d . U . . .
H42A H 0.3820 0.5150 0.1876 0.058 Uiso 1 1 calc R U . . .
H42B H 0.4178 0.5440 0.2645 0.058 Uiso 1 1 calc R U . . .
H42C H 0.2646 0.5806 0.2434 0.058 Uiso 1 1 calc R U . . .
C43 C 0.5097(5) 0.0354(4) 0.3473(3) 0.0502(13) Uani 1 1 d . U . . .
H43A H 0.4394 0.0416 0.3905 0.075 Uiso 1 1 calc R U . . .
H43B H 0.5919 -0.0217 0.3651 0.075 Uiso 1 1 calc R U . . .
H43C H 0.4792 0.0160 0.3036 0.075 Uiso 1 1 calc R U . . .
C14 C 0.0240(10) 0.0520(7) 0.1934(6) 0.044(2) Uani 0.522(6) 1 d . U P A 1
H14A H 0.0815 0.0275 0.1471 0.053 Uiso 0.522(6) 1 calc R U P A 1
H14B H -0.0658 0.0986 0.1766 0.053 Uiso 0.522(6) 1 calc R U P A 1
C18 C 0.2262(9) 0.0490(6) 0.2517(6) 0.041(2) Uani 0.522(6) 1 d . U P A 1
H18A H 0.2741 0.0911 0.2709 0.049 Uiso 0.522(6) 1 calc R U P A 1
H18B H 0.2766 0.0244 0.2036 0.049 Uiso 0.522(6) 1 calc R U P A 1
C21 C -0.0006(9) 0.1581(8) 0.3003(6) 0.046(2) Uani 0.522(6) 1 d . U P A 1
H21A H -0.0913 0.2002 0.2825 0.055 Uiso 0.522(6) 1 calc R U P A 1
H21B H 0.0336 0.2066 0.3225 0.055 Uiso 0.522(6) 1 calc R U P A 1
C14A C 0.1721(11) 0.0120(7) 0.2064(7) 0.042(2) Uani 0.478(6) 1 d . U P A 2
H14C H 0.2683 0.0081 0.1987 0.050 Uiso 0.478(6) 1 calc R U P A 2
H14D H 0.1425 0.0122 0.1552 0.050 Uiso 0.478(6) 1 calc R U P A 2
C18A C 0.1547(10) 0.1082(7) 0.3176(6) 0.041(2) Uani 0.478(6) 1 d . U P A 2
H18C H 0.1086 0.1749 0.3405 0.049 Uiso 0.478(6) 1 calc R U P A 2
H18D H 0.2516 0.1017 0.3079 0.049 Uiso 0.478(6) 1 calc R U P A 2
C21A C -0.0536(10) 0.1204(9) 0.2579(7) 0.052(3) Uani 0.478(6) 1 d . U P A 2
H21C H -0.0991 0.1303 0.2099 0.062 Uiso 0.478(6) 1 calc R U P A 2
H21D H -0.0995 0.1851 0.2830 0.062 Uiso 0.478(6) 1 calc R U P A 2
C44 C 0.6495(8) -0.1310(5) 0.1002(5) 0.093(2) Uani 1 1 d . U . . .
C45 C 0.6809(7) -0.1396(5) 0.1775(6) 0.091(2) Uani 1 1 d . U . . .
H45 H 0.7391 -0.1023 0.1871 0.109 Uiso 1 1 calc R U . . .
C46 C 0.6276(8) -0.2018(5) 0.2390(5) 0.096(2) Uani 1 1 d . U . . .
H46 H 0.6492 -0.2054 0.2905 0.115 Uiso 1 1 calc R U . . .
C47 C 0.5475(8) -0.2567(6) 0.2289(6) 0.097(2) Uani 1 1 d . U . . .
H47 H 0.5134 -0.2999 0.2724 0.116 Uiso 1 1 calc R U . . .
C48 C 0.5146(8) -0.2504(5) 0.1555(6) 0.096(2) Uani 1 1 d . U . . .
H48 H 0.4558 -0.2886 0.1482 0.115 Uiso 1 1 calc R U . . .
C49 C 0.5633(9) -0.1913(5) 0.0929(5) 0.098(2) Uani 1 1 d . U . . .
H49 H 0.5392 -0.1899 0.0424 0.118 Uiso 1 1 calc R U . . .
C50 C 0.7090(11) -0.0674(7) 0.0360(7) 0.181(6) Uani 1 1 d . U . . .
H50A H 0.6826 0.0089 0.0437 0.272 Uiso 1 1 calc R U . . .
H50B H 0.6774 -0.0698 -0.0134 0.272 Uiso 1 1 calc R U . . .
H50C H 0.8072 -0.0982 0.0343 0.272 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N1 2.195(3) . ?
Th1 C42 2.502(4) . ?
Th1 C24 2.817(4) . ?
Th1 C25 2.819(4) . ?
Th1 C37 2.840(4) . ?
Th1 C36 2.845(4) . ?
Th1 C26 2.849(4) . ?
Th1 C35 2.850(4) . ?
Th1 C34 2.859(4) . ?
Th1 C33 2.861(4) . ?
Th1 C23 2.876(4) . ?
Th1 C27 2.880(4) . ?
N1 C1 1.284(5) . ?
N2 C2 1.379(5) . ?
N2 C1 1.395(5) . ?
N2 C4 1.440(5) . ?
N3 C3 1.384(6) . ?
N3 C1 1.401(5) . ?
N3 C13 1.482(5) . ?
C2 C3 1.320(7) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.373(6) . ?
C4 C5 1.392(6) . ?
C5 C6 1.386(6) . ?
C5 C10 1.497(7) . ?
C6 C7 1.373(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.379(6) . ?
C7 C11 1.522(6) . ?
C8 C9 1.394(5) . ?
C8 H8 0.9500 . ?
C9 C12 1.510(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.454(9) . ?
C13 C21 1.469(10) . ?
C13 C21A 1.512(10) . ?
C13 C14A 1.521(9) . ?
C13 C14 1.603(9) . ?
C13 C18A 1.653(10) . ?
C15 C16 1.449(8) . ?
C15 C19 1.458(8) . ?
C15 C14 1.810(12) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.443(8) . ?
C16 C14A 1.775(11) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C22 1.431(8) . ?
C17 C18 1.865(12) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C19 C20 1.438(9) . ?
C19 C21A 1.733(12) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C22 1.439(9) . ?
C20 C21 1.839(13) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C22 C18A 1.685(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C27 1.405(6) . ?
C23 C24 1.422(6) . ?
C23 C28 1.499(6) . ?
C24 C25 1.406(6) . ?
C24 C29 1.503(6) . ?
C25 C26 1.420(6) . ?
C25 C30 1.490(6) . ?
C26 C27 1.405(6) . ?
C26 C31 1.500(6) . ?
C27 C32 1.523(6) . ?
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 C34 1.408(6) . ?
C33 C37 1.417(6) . ?
C33 C38 1.506(6) . ?
C34 C35 1.410(6) . ?
C34 C39 1.504(6) . ?
C35 C36 1.420(6) . ?
C35 C40 1.499(6) . ?
C36 C37 1.402(6) . ?
C36 C41 1.518(6) . ?
C37 C43 1.506(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C44 C45 1.413(11) . ?
C44 C49 1.417(11) . ?
C44 C50 1.449(11) . ?
C45 C46 1.379(11) . ?
C45 H45 0.9500 . ?
C46 C47 1.324(11) . ?
C46 H46 0.9500 . ?
C47 C48 1.358(11) . ?
C47 H47 0.9500 . ?
C48 C49 1.345(11) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?

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
N1 Th1 C42 99.10(13) . . ?
N1 Th1 C24 107.37(12) . . ?
C42 Th1 C24 123.12(14) . . ?
N1 Th1 C25 87.44(12) . . ?
C42 Th1 C25 108.02(14) . . ?
C24 Th1 C25 28.89(13) . . ?
N1 Th1 C37 95.80(12) . . ?
C42 Th1 C37 122.50(14) . . ?
C24 Th1 C37 104.02(13) . . ?
C25 Th1 C37 127.93(13) . . ?
N1 Th1 C36 84.95(12) . . ?
C42 Th1 C36 98.50(14) . . ?
C24 Th1 C36 132.55(12) . . ?
C25 Th1 C36 153.26(13) . . ?
C37 Th1 C36 28.56(13) . . ?
N1 Th1 C26 98.62(12) . . ?
C42 Th1 C26 79.83(14) . . ?
C24 Th1 C26 47.50(13) . . ?
C25 Th1 C26 29.01(12) . . ?
C37 Th1 C26 150.96(13) . . ?
C36 Th1 C26 176.24(12) . . ?
N1 Th1 C35 105.06(12) . . ?
C42 Th1 C35 75.11(14) . . ?
C24 Th1 C35 138.68(13) . . ?
C25 Th1 C35 166.65(13) . . ?
C37 Th1 C35 47.39(12) . . ?
C36 Th1 C35 28.87(12) . . ?
C26 Th1 C35 147.75(13) . . ?
N1 Th1 C34 131.57(13) . . ?
C42 Th1 C34 83.47(14) . . ?
C24 Th1 C34 111.21(13) . . ?
C25 Th1 C34 138.05(13) . . ?
C37 Th1 C34 47.38(12) . . ?
C36 Th1 C34 47.26(13) . . ?
C26 Th1 C34 129.03(13) . . ?
C35 Th1 C34 28.60(13) . . ?
N1 Th1 C33 124.57(12) . . ?
C42 Th1 C33 111.89(14) . . ?
C24 Th1 C33 92.91(13) . . ?
C25 Th1 C33 121.73(13) . . ?
C37 Th1 C33 28.77(12) . . ?
C36 Th1 C33 47.01(13) . . ?
C26 Th1 C33 130.44(13) . . ?
C35 Th1 C33 47.01(13) . . ?
C34 Th1 C33 28.49(12) . . ?
N1 Th1 C23 134.21(13) . . ?
C42 Th1 C23 101.73(14) . . ?
C24 Th1 C23 28.90(12) . . ?
C25 Th1 C23 47.38(12) . . ?
C37 Th1 C23 106.25(13) . . ?
C36 Th1 C23 130.73(12) . . ?
C26 Th1 C23 46.93(13) . . ?
C35 Th1 C23 119.52(13) . . ?
C34 Th1 C23 91.20(13) . . ?
C33 Th1 C23 83.72(13) . . ?
N1 Th1 C27 126.99(12) . . ?
C42 Th1 C27 76.55(14) . . ?
C24 Th1 C27 47.23(12) . . ?
C25 Th1 C27 47.27(12) . . ?
C37 Th1 C27 131.58(13) . . ?
C36 Th1 C27 148.00(13) . . ?
C26 Th1 C27 28.38(12) . . ?
C35 Th1 C27 123.58(12) . . ?
C34 Th1 C27 100.84(13) . . ?
C33 Th1 C27 104.85(13) . . ?
C23 Th1 C27 28.27(12) . . ?
C1 N1 Th1 168.5(3) . . ?
C2 N2 C1 110.7(3) . . ?
C2 N2 C4 123.7(3) . . ?
C1 N2 C4 124.8(3) . . ?
C3 N3 C1 109.1(3) . . ?
C3 N3 C13 122.3(3) . . ?
C1 N3 C13 128.1(3) . . ?
N1 C1 N2 125.0(3) . . ?
N1 C1 N3 131.6(3) . . ?
N2 C1 N3 103.4(3) . . ?
C3 C2 N2 107.4(4) . . ?
C3 C2 H2 126.3 . . ?
N2 C2 H2 126.3 . . ?
C2 C3 N3 109.4(4) . . ?
C2 C3 H3 125.3 . . ?
N3 C3 H3 125.3 . . ?
C9 C4 C5 122.1(4) . . ?
C9 C4 N2 120.0(4) . . ?
C5 C4 N2 117.8(4) . . ?
C6 C5 C4 117.6(4) . . ?
C6 C5 C10 121.2(4) . . ?
C4 C5 C10 121.0(4) . . ?
C7 C6 C5 122.0(4) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C6 C7 C8 118.7(4) . . ?
C6 C7 C11 122.0(4) . . ?
C8 C7 C11 119.3(4) . . ?
C7 C8 C9 121.5(4) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C4 C9 C8 118.1(4) . . ?
C4 C9 C12 121.7(4) . . ?
C8 C9 C12 120.1(4) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C21 117.1(7) . . ?
C18 C13 N3 108.1(5) . . ?
C21 C13 N3 107.3(5) . . ?
N3 C13 C21A 112.5(5) . . ?
N3 C13 C14A 111.7(5) . . ?
C21A C13 C14A 111.0(6) . . ?
C18 C13 C14 108.0(5) . . ?
C21 C13 C14 108.9(6) . . ?
N3 C13 C14 107.0(5) . . ?
N3 C13 C18A 113.0(4) . . ?
C21A C13 C18A 104.6(7) . . ?
C14A C13 C18A 103.6(6) . . ?
C16 C15 C19 118.9(6) . . ?
C16 C15 C14 92.1(5) . . ?
C19 C15 C14 92.7(5) . . ?
C16 C15 H15A 107.6 . . ?
C19 C15 H15A 107.6 . . ?
C16 C15 H15B 107.6 . . ?
C19 C15 H15B 107.6 . . ?
H15A C15 H15B 107.0 . . ?
C17 C16 C15 121.8(6) . . ?
C17 C16 C14A 86.6(6) . . ?
C15 C16 C14A 89.7(5) . . ?
C17 C16 H16A 106.9 . . ?
C15 C16 H16A 106.9 . . ?
C17 C16 H16B 106.9 . . ?
C15 C16 H16B 106.9 . . ?
H16A C16 H16B 106.7 . . ?
C22 C17 C16 118.9(6) . . ?
C22 C17 C18 91.3(5) . . ?
C16 C17 C18 88.4(6) . . ?
C22 C17 H17A 107.6 . . ?
C16 C17 H17A 107.6 . . ?
C22 C17 H17B 107.6 . . ?
C16 C17 H17B 107.6 . . ?
H17A C17 H17B 107.0 . . ?
C20 C19 C15 118.2(6) . . ?
C20 C19 C21A 84.2(6) . . ?
C15 C19 C21A 90.4(6) . . ?
C20 C19 H19A 107.8 . . ?
C15 C19 H19A 107.8 . . ?
C20 C19 H19B 107.8 . . ?
C15 C19 H19B 107.8 . . ?
H19A C19 H19B 107.1 . . ?
C19 C20 C22 122.3(6) . . ?
C19 C20 C21 89.3(6) . . ?
C22 C20 C21 93.6(6) . . ?
C19 C20 H20A 106.8 . . ?
C22 C20 H20A 106.8 . . ?
C19 C20 H20B 106.8 . . ?
C22 C20 H20B 106.8 . . ?
H20A C20 H20B 106.6 . . ?
C17 C22 C20 119.6(6) . . ?
C17 C22 C18A 90.3(6) . . ?
C20 C22 C18A 91.1(6) . . ?
C17 C22 H22A 107.4 . . ?
C20 C22 H22A 107.4 . . ?
C17 C22 H22B 107.4 . . ?
C20 C22 H22B 107.4 . . ?
H22A C22 H22B 107.0 . . ?
C27 C23 C24 107.7(4) . . ?
C27 C23 C28 124.9(4) . . ?
C24 C23 C28 126.2(5) . . ?
C27 C23 Th1 76.0(2) . . ?
C24 C23 Th1 73.3(2) . . ?
C28 C23 Th1 126.3(3) . . ?
C25 C24 C23 108.1(4) . . ?
C25 C24 C29 126.0(4) . . ?
C23 C24 C29 125.8(4) . . ?
C25 C24 Th1 75.6(3) . . ?
C23 C24 Th1 77.8(3) . . ?
C29 C24 Th1 116.1(3) . . ?
C24 C25 C26 107.7(4) . . ?
C24 C25 C30 128.1(4) . . ?
C26 C25 C30 123.8(4) . . ?
C24 C25 Th1 75.5(2) . . ?
C26 C25 Th1 76.7(3) . . ?
C30 C25 Th1 119.3(3) . . ?
C27 C26 C25 108.0(4) . . ?
C27 C26 C31 125.9(4) . . ?
C25 C26 C31 125.7(4) . . ?
C27 C26 Th1 77.1(3) . . ?
C25 C26 Th1 74.3(2) . . ?
C31 C26 Th1 120.2(3) . . ?
C26 C27 C23 108.4(4) . . ?
C26 C27 C32 126.5(4) . . ?
C23 C27 C32 124.9(4) . . ?
C26 C27 Th1 74.6(2) . . ?
C23 C27 Th1 75.7(2) . . ?
C32 C27 Th1 120.3(3) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C37 108.4(4) . . ?
C34 C33 C38 127.3(4) . . ?
C37 C33 C38 123.2(4) . . ?
C34 C33 Th1 75.7(2) . . ?
C37 C33 Th1 74.8(2) . . ?
C38 C33 Th1 125.3(3) . . ?
C33 C34 C35 107.9(4) . . ?
C33 C34 C39 126.0(5) . . ?
C35 C34 C39 126.1(4) . . ?
C33 C34 Th1 75.8(2) . . ?
C35 C34 Th1 75.3(2) . . ?
C39 C34 Th1 116.7(3) . . ?
C34 C35 C36 107.8(4) . . ?
C34 C35 C40 126.1(4) . . ?
C36 C35 C40 125.4(4) . . ?
C34 C35 Th1 76.1(2) . . ?
C36 C35 Th1 75.4(2) . . ?
C40 C35 Th1 122.3(3) . . ?
C37 C36 C35 108.3(4) . . ?
C37 C36 C41 125.8(4) . . ?
C35 C36 C41 125.9(4) . . ?
C37 C36 Th1 75.5(2) . . ?
C35 C36 Th1 75.8(2) . . ?
C41 C36 Th1 118.1(3) . . ?
C36 C37 C33 107.7(4) . . ?
C36 C37 C43 127.2(4) . . ?
C33 C37 C43 124.4(4) . . ?
C36 C37 Th1 75.9(2) . . ?
C33 C37 Th1 76.4(2) . . ?
C43 C37 Th1 121.0(3) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Th1 C42 H42A 109.5 . . ?
Th1 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Th1 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C37 C43 H43A 109.5 . . ?
C37 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C37 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C13 C14 C15 105.6(6) . . ?
C13 C14 H14A 110.6 . . ?
C15 C14 H14A 110.6 . . ?
C13 C14 H14B 110.6 . . ?
C15 C14 H14B 110.6 . . ?
H14A C14 H14B 108.7 . . ?
C13 C18 C17 109.5(6) . . ?
C13 C18 H18A 109.8 . . ?
C17 C18 H18A 109.8 . . ?
C13 C18 H18B 109.8 . . ?
C17 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?
C13 C21 C20 107.4(6) . . ?
C13 C21 H21A 110.2 . . ?
C20 C21 H21A 110.2 . . ?
C13 C21 H21B 110.2 . . ?
C20 C21 H21B 110.2 . . ?
H21A C21 H21B 108.5 . . ?
C13 C14A C16 112.3(7) . . ?
C13 C14A H14C 109.2 . . ?
C16 C14A H14C 109.2 . . ?
C13 C14A H14D 109.2 . . ?
C16 C14A H14D 109.2 . . ?
H14C C14A H14D 107.9 . . ?
C13 C18A C22 109.1(6) . . ?
C13 C18A H18C 109.9 . . ?
C22 C18A H18C 109.9 . . ?
C13 C18A H18D 109.9 . . ?
C22 C18A H18D 109.9 . . ?
H18C C18A H18D 108.3 . . ?
C13 C21A C19 115.2(7) . . ?
C13 C21A H21C 108.5 . . ?
C19 C21A H21C 108.5 . . ?
C13 C21A H21D 108.5 . . ?
C19 C21A H21D 108.5 . . ?
H21C C21A H21D 107.5 . . ?
C45 C44 C49 114.7(7) . . ?
C45 C44 C50 119.6(10) . . ?
C49 C44 C50 125.6(11) . . ?
C46 C45 C44 120.4(8) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C47 C46 C45 122.4(9) . . ?
C47 C46 H46 118.8 . . ?
C45 C46 H46 118.8 . . ?
C46 C47 C48 119.0(9) . . ?
C46 C47 H47 120.5 . . ?
C48 C47 H47 120.5 . . ?
C49 C48 C47 121.6(8) . . ?
C49 C48 H48 119.2 . . ?
C47 C48 H48 119.2 . . ?
C48 C49 C44 121.9(9) . . ?
C48 C49 H49 119.1 . . ?
C44 C49 H49 119.1 . . ?
C44 C50 H50A 109.5 . . ?
C44 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C44 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

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
Th1 N1 C1 N2 -39.5(15) . . . . ?
Th1 N1 C1 N3 138.8(11) . . . . ?
C2 N2 C1 N1 179.2(4) . . . . ?
C4 N2 C1 N1 -10.9(7) . . . . ?
C2 N2 C1 N3 0.5(5) . . . . ?
C4 N2 C1 N3 170.4(4) . . . . ?
C3 N3 C1 N1 -179.1(5) . . . . ?
C13 N3 C1 N1 9.1(7) . . . . ?
C3 N3 C1 N2 -0.6(5) . . . . ?
C13 N3 C1 N2 -172.3(4) . . . . ?
C1 N2 C2 C3 -0.3(6) . . . . ?
C4 N2 C2 C3 -170.3(4) . . . . ?
N2 C2 C3 N3 -0.1(6) . . . . ?
C1 N3 C3 C2 0.4(6) . . . . ?
C13 N3 C3 C2 172.7(4) . . . . ?
C2 N2 C4 C9 -85.8(6) . . . . ?
C1 N2 C4 C9 105.6(5) . . . . ?
C2 N2 C4 C5 90.5(5) . . . . ?
C1 N2 C4 C5 -78.1(5) . . . . ?
C9 C4 C5 C6 -2.0(6) . . . . ?
N2 C4 C5 C6 -178.2(4) . . . . ?
C9 C4 C5 C10 174.3(4) . . . . ?
N2 C4 C5 C10 -1.9(6) . . . . ?
C4 C5 C6 C7 1.0(6) . . . . ?
C10 C5 C6 C7 -175.3(4) . . . . ?
C5 C6 C7 C8 0.7(7) . . . . ?
C5 C6 C7 C11 179.8(4) . . . . ?
C6 C7 C8 C9 -1.5(6) . . . . ?
C11 C7 C8 C9 179.4(4) . . . . ?
C5 C4 C9 C8 1.2(6) . . . . ?
N2 C4 C9 C8 177.4(4) . . . . ?
C5 C4 C9 C12 -175.7(4) . . . . ?
N2 C4 C9 C12 0.5(6) . . . . ?
C7 C8 C9 C4 0.5(6) . . . . ?
C7 C8 C9 C12 177.5(4) . . . . ?
C3 N3 C13 C18 121.8(6) . . . . ?
C1 N3 C13 C18 -67.4(6) . . . . ?
C3 N3 C13 C21 -111.0(6) . . . . ?
C1 N3 C13 C21 59.8(6) . . . . ?
C3 N3 C13 C21A -58.4(7) . . . . ?
C1 N3 C13 C21A 112.3(6) . . . . ?
C3 N3 C13 C14A 67.1(7) . . . . ?
C1 N3 C13 C14A -122.1(6) . . . . ?
C3 N3 C13 C14 5.8(6) . . . . ?
C1 N3 C13 C14 176.6(5) . . . . ?
C3 N3 C13 C18A -176.5(5) . . . . ?
C1 N3 C13 C18A -5.8(7) . . . . ?
C19 C15 C16 C17 -4.9(11) . . . . ?
C14 C15 C16 C17 89.3(8) . . . . ?
C19 C15 C16 C14A -90.7(7) . . . . ?
C15 C16 C17 C22 4.2(11) . . . . ?
C14A C16 C17 C22 91.7(8) . . . . ?
C15 C16 C17 C18 -86.5(7) . . . . ?
C16 C15 C19 C20 5.2(10) . . . . ?
C14 C15 C19 C20 -88.7(7) . . . . ?
C16 C15 C19 C21A 88.8(8) . . . . ?
C15 C19 C20 C22 -5.0(12) . . . . ?
C21A C19 C20 C22 -92.4(8) . . . . ?
C15 C19 C20 C21 88.8(7) . . . . ?
C16 C17 C22 C20 -3.8(11) . . . . ?
C18 C17 C22 C20 85.2(7) . . . . ?
C16 C17 C22 C18A -95.2(8) . . . . ?
C19 C20 C22 C17 4.4(11) . . . . ?
C21 C20 C22 C17 -87.2(7) . . . . ?
C19 C20 C22 C18A 95.3(8) . . . . ?
C27 C23 C24 C25 -1.4(5) . . . . ?
C28 C23 C24 C25 166.7(5) . . . . ?
Th1 C23 C24 C25 -70.3(3) . . . . ?
C27 C23 C24 C29 -177.6(4) . . . . ?
C28 C23 C24 C29 -9.5(7) . . . . ?
Th1 C23 C24 C29 113.5(4) . . . . ?
C27 C23 C24 Th1 68.9(3) . . . . ?
C28 C23 C24 Th1 -123.0(5) . . . . ?
C23 C24 C25 C26 1.3(5) . . . . ?
C29 C24 C25 C26 177.5(4) . . . . ?
Th1 C24 C25 C26 -70.5(3) . . . . ?
C23 C24 C25 C30 -172.2(4) . . . . ?
C29 C24 C25 C30 4.0(8) . . . . ?
Th1 C24 C25 C30 116.0(5) . . . . ?
C23 C24 C25 Th1 71.8(3) . . . . ?
C29 C24 C25 Th1 -112.0(4) . . . . ?
C24 C25 C26 C27 -0.6(5) . . . . ?
C30 C25 C26 C27 173.2(4) . . . . ?
Th1 C25 C26 C27 -70.4(3) . . . . ?
C24 C25 C26 C31 -174.0(4) . . . . ?
C30 C25 C26 C31 -0.2(7) . . . . ?
Th1 C25 C26 C31 116.2(4) . . . . ?
C24 C25 C26 Th1 69.7(3) . . . . ?
C30 C25 C26 Th1 -116.5(4) . . . . ?
C25 C26 C27 C23 -0.2(5) . . . . ?
C31 C26 C27 C23 173.2(4) . . . . ?
Th1 C26 C27 C23 -68.8(3) . . . . ?
C25 C26 C27 C32 -175.0(4) . . . . ?
C31 C26 C27 C32 -1.6(8) . . . . ?
Th1 C26 C27 C32 116.5(5) . . . . ?
C25 C26 C27 Th1 68.5(3) . . . . ?
C31 C26 C27 Th1 -118.1(5) . . . . ?
C24 C23 C27 C26 1.0(5) . . . . ?
C28 C23 C27 C26 -167.3(5) . . . . ?
Th1 C23 C27 C26 68.0(3) . . . . ?
C24 C23 C27 C32 175.8(4) . . . . ?
C28 C23 C27 C32 7.6(8) . . . . ?
Th1 C23 C27 C32 -117.2(4) . . . . ?
C24 C23 C27 Th1 -67.0(3) . . . . ?
C28 C23 C27 Th1 124.7(5) . . . . ?
C37 C33 C34 C35 -0.9(5) . . . . ?
C38 C33 C34 C35 167.2(4) . . . . ?
Th1 C33 C34 C35 -69.2(3) . . . . ?
C37 C33 C34 C39 -178.9(4) . . . . ?
C38 C33 C34 C39 -10.8(8) . . . . ?
Th1 C33 C34 C39 112.9(4) . . . . ?
C37 C33 C34 Th1 68.3(3) . . . . ?
C38 C33 C34 Th1 -123.7(5) . . . . ?
C33 C34 C35 C36 0.2(5) . . . . ?
C39 C34 C35 C36 178.1(4) . . . . ?
Th1 C34 C35 C36 -69.3(3) . . . . ?
C33 C34 C35 C40 -170.5(4) . . . . ?
C39 C34 C35 C40 7.5(7) . . . . ?
Th1 C34 C35 C40 120.0(4) . . . . ?
C33 C34 C35 Th1 69.5(3) . . . . ?
C39 C34 C35 Th1 -112.5(4) . . . . ?
C34 C35 C36 C37 0.6(5) . . . . ?
C40 C35 C36 C37 171.3(4) . . . . ?
Th1 C35 C36 C37 -69.2(3) . . . . ?
C34 C35 C36 C41 -175.6(4) . . . . ?
C40 C35 C36 C41 -4.9(7) . . . . ?
Th1 C35 C36 C41 114.6(4) . . . . ?
C34 C35 C36 Th1 69.8(3) . . . . ?
C40 C35 C36 Th1 -119.5(4) . . . . ?
C35 C36 C37 C33 -1.2(5) . . . . ?
C41 C36 C37 C33 175.0(4) . . . . ?
Th1 C36 C37 C33 -70.5(3) . . . . ?
C35 C36 C37 C43 -172.2(4) . . . . ?
C41 C36 C37 C43 4.0(7) . . . . ?
Th1 C36 C37 C43 118.5(4) . . . . ?
C35 C36 C37 Th1 69.4(3) . . . . ?
C41 C36 C37 Th1 -114.4(4) . . . . ?
C34 C33 C37 C36 1.3(5) . . . . ?
C38 C33 C37 C36 -167.4(4) . . . . ?
Th1 C33 C37 C36 70.2(3) . . . . ?
C34 C33 C37 C43 172.6(4) . . . . ?
C38 C33 C37 C43 4.0(7) . . . . ?
Th1 C33 C37 C43 -118.5(4) . . . . ?
C34 C33 C37 Th1 -68.9(3) . . . . ?
C38 C33 C37 Th1 122.5(4) . . . . ?
C18 C13 C14 C15 65.0(8) . . . . ?
C21 C13 C14 C15 -63.2(7) . . . . ?
N3 C13 C14 C15 -178.9(5) . . . . ?
C16 C15 C14 C13 -60.0(6) . . . . ?
C19 C15 C14 C13 59.0(6) . . . . ?
C21 C13 C18 C17 56.6(8) . . . . ?
N3 C13 C18 C17 177.9(5) . . . . ?
C14 C13 C18 C17 -66.7(8) . . . . ?
C22 C17 C18 C13 -55.7(7) . . . . ?
C16 C17 C18 C13 63.1(7) . . . . ?
C18 C13 C21 C20 -56.3(8) . . . . ?
N3 C13 C21 C20 -177.9(5) . . . . ?
C14 C13 C21 C20 66.6(7) . . . . ?
C19 C20 C21 C13 -66.3(7) . . . . ?
C22 C20 C21 C13 56.1(7) . . . . ?
N3 C13 C14A C16 -177.2(5) . . . . ?
C21A C13 C14A C16 -50.8(9) . . . . ?
C18A C13 C14A C16 60.9(8) . . . . ?
C17 C16 C14A C13 -63.9(7) . . . . ?
C15 C16 C14A C13 58.0(7) . . . . ?
N3 C13 C18A C22 178.7(5) . . . . ?
C21A C13 C18A C22 56.1(8) . . . . ?
C14A C13 C18A C22 -60.2(8) . . . . ?
C17 C22 C18A C13 62.3(7) . . . . ?
C20 C22 C18A C13 -57.3(7) . . . . ?
N3 C13 C21A C19 175.9(6) . . . . ?
C14A C13 C21A C19 50.0(10) . . . . ?
C18A C13 C21A C19 -61.1(8) . . . . ?
C20 C19 C21A C13 63.5(8) . . . . ?
C15 C19 C21A C13 -54.8(8) . . . . ?
C49 C44 C45 C46 -0.8(9) . . . . ?
C50 C44 C45 C46 -178.5(7) . . . . ?
C44 C45 C46 C47 0.9(11) . . . . ?
C45 C46 C47 C48 -1.0(11) . . . . ?
C46 C47 C48 C49 1.1(11) . . . . ?
C47 C48 C49 C44 -1.1(12) . . . . ?
C45 C44 C49 C48 0.9(10) . . . . ?
C50 C44 C49 C48 178.5(7) . . . . ?

_refine_diff_density_max         1.959
_refine_diff_density_min         -1.417
_refine_diff_density_rms         0.119

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_moris888b
_audit_block_doi                 10.5517/ccdc.csd.cc2bwfvj
_database_code_depnum_ccdc_archive 'CCDC 2171328'
loop_
_audit_author_name
_audit_author_address
'HEMANTA Deka'
;Technion Israel Institute of Technology
India
;
_audit_update_record             
;
2022-05-07 deposited with the CCDC.	2022-09-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            'Moris888b (Hemanta Deka)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H61 N3 U, C7 H8'
_chemical_formula_sum            'C50 H69 N3 U'
_chemical_formula_weight         950.11

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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5224(10)
_cell_length_b                   13.0578(12)
_cell_length_c                   17.5789(17)
_cell_angle_alpha                77.589(2)
_cell_angle_beta                 82.483(3)
_cell_angle_gamma                71.767(4)
_cell_volume                     2235.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    7850
_cell_measurement_theta_min      1.671
_cell_measurement_theta_max      25.048

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_F_000             964
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    3.667
_shelx_estimated_absorpt_T_min   0.513
_shelx_estimated_absorpt_T_max   0.609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.493
_exptl_absorpt_correction_T_max  0.589
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'APEX2 (Bruker AXS)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 95
_diffrn_reflns_number            26163
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.671
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_full        25.048
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             7850
_reflns_number_gt                6456
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service v2010.7.0.0'
_computing_cell_refinement       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0358P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7850
_refine_ls_number_parameters     549
_refine_ls_number_restraints     749
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0689
_refine_ls_wR_factor_gt          0.0648
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_restrained_S_all      0.951
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
U1 U 0.67561(2) 0.65227(2) 0.67938(2) 0.03085(7) Uani 1 1 d . U . . .
N1 N 0.7964(4) 0.6821(3) 0.75452(18) 0.0332(8) Uani 1 1 d . U . . .
N2 N 0.8859(4) 0.6208(3) 0.87907(19) 0.0443(10) Uani 1 1 d . U . . .
N3 N 0.9006(4) 0.7815(3) 0.8178(2) 0.0460(11) Uani 1 1 d . U . . .
C1 C 0.8553(4) 0.6956(4) 0.8092(2) 0.0312(10) Uani 1 1 d . U . . .
C2 C 0.9460(6) 0.6597(5) 0.9269(3) 0.0680(18) Uani 1 1 d . U . . .
H2 H 0.9753 0.6237 0.9773 0.082 Uiso 1 1 calc R U . . .
C3 C 0.9554(7) 0.7570(5) 0.8896(3) 0.0725(19) Uani 1 1 d . U . . .
H3 H 0.9936 0.8026 0.9088 0.087 Uiso 1 1 calc R U . . .
C4 C 0.8779(5) 0.5102(4) 0.8940(2) 0.0408(11) Uani 1 1 d . U . . .
C5 C 0.7725(5) 0.4852(4) 0.9428(2) 0.0463(12) Uani 1 1 d . U . . .
C6 C 0.7709(6) 0.3770(5) 0.9582(3) 0.0511(13) Uani 1 1 d . U . . .
H6 H 0.6993 0.3582 0.9910 0.061 Uiso 1 1 calc R U . . .
C7 C 0.8672(6) 0.2970(5) 0.9282(3) 0.0562(15) Uani 1 1 d . U . . .
C8 C 0.9739(6) 0.3239(5) 0.8815(3) 0.0564(14) Uani 1 1 d . U . . .
H8 H 1.0429 0.2681 0.8609 0.068 Uiso 1 1 calc R U . . .
C9 C 0.9808(6) 0.4310(4) 0.8645(2) 0.0464(12) Uani 1 1 d . U . . .
C10 C 0.6662(6) 0.5710(5) 0.9796(3) 0.0756(18) Uani 1 1 d . U . . .
H10A H 0.7068 0.5974 1.0157 0.113 Uiso 1 1 calc R U . . .
H10B H 0.5971 0.5391 1.0083 0.113 Uiso 1 1 calc R U . . .
H10C H 0.6255 0.6325 0.9388 0.113 Uiso 1 1 calc R U . . .
C11 C 0.8611(8) 0.1794(5) 0.9457(4) 0.088(2) Uani 1 1 d . U . . .
H11A H 0.7907 0.1720 0.9870 0.132 Uiso 1 1 calc R U . . .
H11B H 0.9477 0.1298 0.9629 0.132 Uiso 1 1 calc R U . . .
H11C H 0.8410 0.1607 0.8985 0.132 Uiso 1 1 calc R U . . .
C12 C 1.1008(6) 0.4580(6) 0.8185(3) 0.0787(19) Uani 1 1 d . U . . .
H12A H 1.0713 0.5157 0.7731 0.118 Uiso 1 1 calc R U . . .
H12B H 1.1613 0.3922 0.8007 0.118 Uiso 1 1 calc R U . . .
H12C H 1.1482 0.4835 0.8516 0.118 Uiso 1 1 calc R U . . .
C13 C 0.9088(5) 0.8812(4) 0.7602(2) 0.0407(11) Uani 1 1 d . U . . .
C14 C 1.0545(7) 0.8753(6) 0.7389(4) 0.094(2) Uani 1 1 d . U . . .
H14A H 1.0984 0.8109 0.7137 0.112 Uiso 1 1 calc R U . . .
H14B H 1.0998 0.8646 0.7872 0.112 Uiso 1 1 calc R U . . .
C15 C 1.0727(7) 0.9824(6) 0.6817(4) 0.0836(19) Uani 1 1 d . U . . .
H15 H 1.1693 0.9794 0.6699 0.100 Uiso 1 1 calc R U . . .
C16 C 1.0071(8) 0.9838(7) 0.6103(4) 0.099(2) Uani 1 1 d . U . . .
H16A H 1.0210 1.0447 0.5689 0.119 Uiso 1 1 calc R U . . .
H16B H 1.0516 0.9144 0.5911 0.119 Uiso 1 1 calc R U . . .
C17 C 0.8648(8) 0.9967(5) 0.6240(3) 0.0736(17) Uani 1 1 d . U . . .
H17 H 0.8249 1.0035 0.5739 0.088 Uiso 1 1 calc R U . . .
C18 C 0.8486(7) 0.8915(5) 0.6830(3) 0.0724(18) Uani 1 1 d . U . . .
H18A H 0.7523 0.8963 0.6930 0.087 Uiso 1 1 calc R U . . .
H18B H 0.8945 0.8254 0.6599 0.087 Uiso 1 1 calc R U . . .
C19 C 0.9973(8) 1.0733(6) 0.7230(4) 0.097(2) Uani 1 1 d . U . . .
H19A H 1.0336 1.0589 0.7747 0.116 Uiso 1 1 calc R U . . .
H19B H 1.0134 1.1421 0.6931 0.116 Uiso 1 1 calc R U . . .
C20 C 0.8537(8) 1.0900(5) 0.7344(4) 0.0799(18) Uani 1 1 d . U . . .
H20 H 0.8069 1.1573 0.7569 0.096 Uiso 1 1 calc R U . . .
C21 C 0.7893(8) 1.0889(6) 0.6634(4) 0.101(2) Uani 1 1 d . U . . .
H21A H 0.6972 1.0839 0.6789 0.121 Uiso 1 1 calc R U . . .
H21B H 0.7824 1.1588 0.6262 0.121 Uiso 1 1 calc R U . . .
C22 C 0.8370(8) 0.9820(5) 0.7924(4) 0.087(2) Uani 1 1 d . U . . .
H22A H 0.8724 0.9768 0.8430 0.104 Uiso 1 1 calc R U . . .
H22B H 0.7405 0.9873 0.8020 0.104 Uiso 1 1 calc R U . . .
C23 C 0.4280(5) 0.7940(5) 0.6292(3) 0.0505(12) Uani 1 1 d . U . . .
C24 C 0.4722(5) 0.8499(4) 0.6754(3) 0.0451(11) Uani 1 1 d . U . . .
C25 C 0.4655(5) 0.7944(4) 0.7535(3) 0.0465(12) Uani 1 1 d . U . . .
C26 C 0.4192(5) 0.7039(5) 0.7545(3) 0.0477(12) Uani 1 1 d . U . . .
C27 C 0.3972(5) 0.7045(5) 0.6776(3) 0.0496(12) Uani 1 1 d . U . . .
C28 C 0.3918(6) 0.8419(6) 0.5461(3) 0.084(2) Uani 1 1 d . U . . .
H28A H 0.4700 0.8574 0.5145 0.126 Uiso 1 1 calc R U . . .
H28B H 0.3180 0.9101 0.5449 0.126 Uiso 1 1 calc R U . . .
H28C H 0.3640 0.7894 0.5248 0.126 Uiso 1 1 calc R U . . .
C29 C 0.4956(6) 0.9603(5) 0.6473(4) 0.0785(19) Uani 1 1 d . U . . .
H29A H 0.5323 0.9798 0.6888 0.118 Uiso 1 1 calc R U . . .
H29B H 0.4105 1.0157 0.6335 0.118 Uiso 1 1 calc R U . . .
H29C H 0.5594 0.9573 0.6013 0.118 Uiso 1 1 calc R U . . .
C30 C 0.4901(7) 0.8324(5) 0.8242(3) 0.0762(19) Uani 1 1 d . U . . .
H30A H 0.5419 0.7694 0.8602 0.114 Uiso 1 1 calc R U . . .
H30B H 0.4040 0.8664 0.8506 0.114 Uiso 1 1 calc R U . . .
H30C H 0.5404 0.8861 0.8076 0.114 Uiso 1 1 calc R U . . .
C31 C 0.3790(6) 0.6328(5) 0.8269(3) 0.077(2) Uani 1 1 d . U . . .
H31A H 0.3779 0.5636 0.8142 0.115 Uiso 1 1 calc R U . . .
H31B H 0.2893 0.6709 0.8473 0.115 Uiso 1 1 calc R U . . .
H31C H 0.4434 0.6176 0.8663 0.115 Uiso 1 1 calc R U . . .
C32 C 0.3409(6) 0.6242(6) 0.6544(4) 0.082(2) Uani 1 1 d . U . . .
H32A H 0.3021 0.6555 0.6038 0.123 Uiso 1 1 calc R U . . .
H32B H 0.2711 0.6087 0.6938 0.123 Uiso 1 1 calc R U . . .
H32C H 0.4127 0.5560 0.6505 0.123 Uiso 1 1 calc R U . . .
C33 C 0.8788(5) 0.5080(4) 0.6023(3) 0.0471(12) Uani 1 1 d . U . . .
C34 C 0.8996(5) 0.6110(4) 0.5779(3) 0.0435(11) Uani 1 1 d . U . . .
C35 C 0.7982(5) 0.6782(4) 0.5305(2) 0.0431(12) Uani 1 1 d . U . . .
C36 C 0.7135(5) 0.6148(5) 0.5249(2) 0.0470(12) Uani 1 1 d . U . . .
C37 C 0.7619(6) 0.5117(5) 0.5705(3) 0.0505(12) Uani 1 1 d . U . . .
C38 C 0.9734(7) 0.4073(5) 0.6465(4) 0.083(2) Uani 1 1 d . U . . .
H38A H 0.9505 0.4037 0.7027 0.124 Uiso 1 1 calc R U . . .
H38B H 1.0657 0.4110 0.6344 0.124 Uiso 1 1 calc R U . . .
H38C H 0.9656 0.3417 0.6313 0.124 Uiso 1 1 calc R U . . .
C39 C 1.0240(6) 0.6362(6) 0.5922(4) 0.076(2) Uani 1 1 d . U . . .
H39A H 1.0254 0.7078 0.5611 0.115 Uiso 1 1 calc R U . . .
H39B H 1.1036 0.5794 0.5769 0.115 Uiso 1 1 calc R U . . .
H39C H 1.0239 0.6376 0.6477 0.115 Uiso 1 1 calc R U . . .
C40 C 0.7857(7) 0.7932(5) 0.4872(3) 0.079(2) Uani 1 1 d . U . . .
H40A H 0.6940 0.8282 0.4711 0.118 Uiso 1 1 calc R U . . .
H40B H 0.8488 0.7910 0.4409 0.118 Uiso 1 1 calc R U . . .
H40C H 0.8063 0.8353 0.5213 0.118 Uiso 1 1 calc R U . . .
C41 C 0.6077(6) 0.6422(6) 0.4671(3) 0.091(2) Uani 1 1 d . U . . .
H41A H 0.5287 0.6219 0.4935 0.136 Uiso 1 1 calc R U . . .
H41B H 0.6437 0.6013 0.4245 0.136 Uiso 1 1 calc R U . . .
H41C H 0.5822 0.7211 0.4458 0.136 Uiso 1 1 calc R U . . .
C42 C 0.7067(7) 0.4162(6) 0.5756(4) 0.083(2) Uani 1 1 d . U . . .
H42A H 0.7475 0.3567 0.6177 0.125 Uiso 1 1 calc R U . . .
H42B H 0.7276 0.3899 0.5260 0.125 Uiso 1 1 calc R U . . .
H42C H 0.6092 0.4401 0.5866 0.125 Uiso 1 1 calc R U . . .
C43 C 0.6576(6) 0.4775(4) 0.7558(3) 0.0510(13) Uani 1 1 d . U . . .
H43A H 0.7444 0.4213 0.7527 0.077 Uiso 1 1 calc R U . . .
H43B H 0.5897 0.4559 0.7350 0.077 Uiso 1 1 calc R U . . .
H43C H 0.6314 0.4849 0.8104 0.077 Uiso 1 1 calc R U . . .
C44 C 0.3086(18) 1.0789(15) 0.9758(9) 0.143(5) Uani 0.661(17) 1 d D U P A 1
H44A H 0.3509 1.0919 1.0178 0.215 Uiso 0.661(17) 1 calc R U P A 1
H44B H 0.3327 0.9999 0.9766 0.215 Uiso 0.661(17) 1 calc R U P A 1
H44C H 0.2110 1.1085 0.9833 0.215 Uiso 0.661(17) 1 calc R U P A 1
C45 C 0.3550(19) 1.1329(14) 0.9011(8) 0.143(5) Uani 0.661(17) 1 d DG U P A 1
C46 C 0.4375(18) 1.1931(13) 0.9115(6) 0.128(5) Uani 0.661(17) 1 d DG U P A 1
H46 H 0.4598 1.1915 0.9624 0.153 Uiso 0.661(17) 1 calc R U P A 1
C47 C 0.4874(14) 1.2555(11) 0.8472(9) 0.118(5) Uani 0.661(17) 1 d DG U P A 1
H47 H 0.5437 1.2966 0.8543 0.142 Uiso 0.661(17) 1 calc R U P A 1
C48 C 0.4547(15) 1.2577(11) 0.7726(6) 0.116(5) Uani 0.661(17) 1 d DG U P A 1
H48 H 0.4888 1.3004 0.7287 0.139 Uiso 0.661(17) 1 calc R U P A 1
C49 C 0.3723(18) 1.1976(13) 0.7623(6) 0.123(5) Uani 0.661(17) 1 d DG U P A 1
H49 H 0.3500 1.1991 0.7113 0.148 Uiso 0.661(17) 1 calc R U P A 1
C50 C 0.3224(18) 1.1352(15) 0.8266(10) 0.129(5) Uani 0.661(17) 1 d DG U P A 1
H50 H 0.2660 1.0941 0.8195 0.155 Uiso 0.661(17) 1 calc R U P A 1
C44A C 0.252(4) 1.052(3) 0.936(2) 0.151(12) Uani 0.339(17) 1 d D U P A 2
H44D H 0.3161 0.9823 0.9573 0.227 Uiso 0.339(17) 1 calc R U P A 2
H44E H 0.1899 1.0388 0.9052 0.227 Uiso 0.339(17) 1 calc R U P A 2
H44F H 0.2020 1.0880 0.9789 0.227 Uiso 0.339(17) 1 calc R U P A 2
C45A C 0.323(3) 1.122(3) 0.8873(19) 0.130(7) Uani 0.339(17) 1 d D U P A 2
C46A C 0.398(4) 1.149(3) 0.9365(16) 0.144(8) Uani 0.339(17) 1 d D U P A 2
H46A H 0.3930 1.1251 0.9916 0.172 Uiso 0.339(17) 1 calc R U P A 2
C47A C 0.477(4) 1.212(4) 0.899(2) 0.138(7) Uani 0.339(17) 1 d D U P A 2
H47A H 0.5212 1.2400 0.9301 0.166 Uiso 0.339(17) 1 calc R U P A 2
C48A C 0.497(4) 1.237(4) 0.820(2) 0.134(8) Uani 0.339(17) 1 d D U P A 2
H48A H 0.5628 1.2733 0.7978 0.161 Uiso 0.339(17) 1 calc R U P A 2
C49A C 0.423(5) 1.211(4) 0.7691(17) 0.130(7) Uani 0.339(17) 1 d D U P A 2
H49A H 0.4289 1.2343 0.7140 0.156 Uiso 0.339(17) 1 calc R U P A 2
C50A C 0.341(5) 1.148(4) 0.8082(18) 0.138(7) Uani 0.339(17) 1 d D U P A 2
H50A H 0.2935 1.1222 0.7776 0.165 Uiso 0.339(17) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
U1 N1 2.117(3) . ?
U1 C43 2.436(4) . ?
U1 C34 2.746(4) . ?
U1 C35 2.764(4) . ?
U1 C25 2.784(5) . ?
U1 C24 2.784(5) . ?
U1 C33 2.789(5) . ?
U1 C26 2.791(5) . ?
U1 C27 2.795(5) . ?
U1 C37 2.805(5) . ?
U1 C23 2.806(5) . ?
U1 C36 2.818(4) . ?
N1 C1 1.279(5) . ?
N2 C2 1.376(6) . ?
N2 C1 1.400(5) . ?
N2 C4 1.438(6) . ?
N3 C3 1.389(6) . ?
N3 C1 1.390(5) . ?
N3 C13 1.486(5) . ?
C2 C3 1.325(7) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.376(7) . ?
C4 C5 1.390(6) . ?
C5 C6 1.386(7) . ?
C5 C10 1.504(7) . ?
C6 C7 1.353(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.393(7) . ?
C7 C11 1.519(7) . ?
C8 C9 1.390(7) . ?
C8 H8 0.9500 . ?
C9 C12 1.504(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C22 1.486(8) . ?
C13 C14 1.511(8) . ?
C13 C18 1.535(7) . ?
C14 C15 1.586(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C19 1.482(9) . ?
C15 C16 1.504(9) . ?
C15 H15 1.0000 . ?
C16 C17 1.447(9) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C21 1.475(9) . ?
C17 C18 1.574(7) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.450(10) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.501(9) . ?
C20 C22 1.596(8) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C27 1.390(7) . ?
C23 C24 1.405(7) . ?
C23 C28 1.509(7) . ?
C24 C25 1.412(6) . ?
C24 C29 1.506(7) . ?
C25 C26 1.409(7) . ?
C25 C30 1.512(7) . ?
C26 C27 1.398(6) . ?
C26 C31 1.503(6) . ?
C27 C32 1.501(7) . ?
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 C34 1.398(7) . ?
C33 C37 1.400(7) . ?
C33 C38 1.506(8) . ?
C34 C35 1.391(7) . ?
C34 C39 1.508(7) . ?
C35 C36 1.418(6) . ?
C35 C40 1.504(7) . ?
C36 C37 1.389(7) . ?
C36 C41 1.513(7) . ?
C37 C42 1.514(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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 C45 1.452(13) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.3900 . ?
C45 C50 1.3900 . ?
C46 C47 1.3900 . ?
C46 H46 0.9500 . ?
C47 C48 1.3900 . ?
C47 H47 0.9500 . ?
C48 C49 1.3900 . ?
C48 H48 0.9500 . ?
C49 C50 1.3900 . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C44A C45A 1.426(18) . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C45A C50A 1.361(17) . ?
C45A C46A 1.404(18) . ?
C46A C47A 1.367(17) . ?
C46A H46A 0.9500 . ?
C47A C48A 1.370(18) . ?
C47A H47A 0.9500 . ?
C48A C49A 1.407(18) . ?
C48A H48A 0.9500 . ?
C49A C50A 1.399(18) . ?
C49A H49A 0.9500 . ?
C50A H50A 0.9500 . ?

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
N1 U1 C43 97.03(15) . . ?
N1 U1 C34 86.94(13) . . ?
C43 U1 C34 108.17(17) . . ?
N1 U1 C35 107.19(14) . . ?
C43 U1 C35 124.37(16) . . ?
C34 U1 C35 29.24(14) . . ?
N1 U1 C25 84.41(14) . . ?
C43 U1 C25 99.52(17) . . ?
C34 U1 C25 151.79(16) . . ?
C35 U1 C25 131.45(15) . . ?
N1 U1 C24 96.79(15) . . ?
C43 U1 C24 124.04(16) . . ?
C34 U1 C24 126.51(15) . . ?
C35 U1 C24 102.20(14) . . ?
C25 U1 C24 29.39(13) . . ?
N1 U1 C33 97.78(15) . . ?
C43 U1 C33 79.92(16) . . ?
C34 U1 C33 29.23(14) . . ?
C35 U1 C33 48.23(15) . . ?
C25 U1 C33 177.79(15) . . ?
C24 U1 C33 149.93(14) . . ?
N1 U1 C26 103.99(14) . . ?
C43 U1 C26 75.75(17) . . ?
C34 U1 C26 168.03(14) . . ?
C35 U1 C26 139.42(15) . . ?
C25 U1 C26 29.28(14) . . ?
C24 U1 C26 48.30(14) . . ?
C33 U1 C26 148.98(16) . . ?
N1 U1 C27 131.29(14) . . ?
C43 U1 C27 84.03(17) . . ?
C34 U1 C27 139.11(14) . . ?
C35 U1 C27 111.98(15) . . ?
C25 U1 C27 47.90(15) . . ?
C24 U1 C27 47.90(15) . . ?
C33 U1 C27 129.89(15) . . ?
C26 U1 C27 28.99(13) . . ?
N1 U1 C37 126.73(15) . . ?
C43 U1 C37 77.12(16) . . ?
C34 U1 C37 47.98(14) . . ?
C35 U1 C37 48.15(14) . . ?
C25 U1 C37 148.81(16) . . ?
C24 U1 C37 130.68(16) . . ?
C33 U1 C37 28.98(15) . . ?
C26 U1 C37 124.52(16) . . ?
C27 U1 C37 101.13(15) . . ?
N1 U1 C23 125.89(15) . . ?
C43 U1 C23 112.64(17) . . ?
C34 U1 C23 121.54(14) . . ?
C35 U1 C23 92.35(14) . . ?
C25 U1 C23 47.97(14) . . ?
C24 U1 C23 29.12(14) . . ?
C33 U1 C23 130.24(14) . . ?
C26 U1 C23 47.80(13) . . ?
C27 U1 C23 28.74(14) . . ?
C37 U1 C23 104.10(16) . . ?
N1 U1 C36 134.31(13) . . ?
C43 U1 C36 102.91(16) . . ?
C34 U1 C36 47.89(14) . . ?
C35 U1 C36 29.42(13) . . ?
C25 U1 C36 130.81(15) . . ?
C24 U1 C36 104.92(15) . . ?
C33 U1 C36 47.54(15) . . ?
C26 U1 C36 120.55(14) . . ?
C27 U1 C36 91.74(14) . . ?
C37 U1 C36 28.60(15) . . ?
C23 U1 C36 82.93(15) . . ?
C1 N1 U1 170.3(3) . . ?
C2 N2 C1 111.1(4) . . ?
C2 N2 C4 123.3(4) . . ?
C1 N2 C4 124.8(3) . . ?
C3 N3 C1 109.5(4) . . ?
C3 N3 C13 120.8(4) . . ?
C1 N3 C13 129.3(3) . . ?
N1 C1 N3 132.1(4) . . ?
N1 C1 N2 124.7(4) . . ?
N3 C1 N2 103.1(3) . . ?
C3 C2 N2 107.1(4) . . ?
C3 C2 H2 126.4 . . ?
N2 C2 H2 126.4 . . ?
C2 C3 N3 109.1(4) . . ?
C2 C3 H3 125.4 . . ?
N3 C3 H3 125.4 . . ?
C9 C4 C5 122.2(4) . . ?
C9 C4 N2 118.7(4) . . ?
C5 C4 N2 119.0(5) . . ?
C6 C5 C4 117.3(5) . . ?
C6 C5 C10 121.0(5) . . ?
C4 C5 C10 121.6(5) . . ?
C7 C6 C5 122.6(5) . . ?
C7 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
C6 C7 C8 118.7(5) . . ?
C6 C7 C11 121.1(5) . . ?
C8 C7 C11 120.2(6) . . ?
C9 C8 C7 121.0(5) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C4 C9 C8 118.1(5) . . ?
C4 C9 C12 121.3(5) . . ?
C8 C9 C12 120.6(5) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C22 C13 N3 110.8(4) . . ?
C22 C13 C14 110.5(5) . . ?
N3 C13 C14 109.2(5) . . ?
C22 C13 C18 107.5(5) . . ?
N3 C13 C18 113.2(4) . . ?
C14 C13 C18 105.6(5) . . ?
C13 C14 C15 112.6(5) . . ?
C13 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C19 C15 C16 112.6(7) . . ?
C19 C15 C14 104.5(6) . . ?
C16 C15 C14 102.9(6) . . ?
C19 C15 H15 112.1 . . ?
C16 C15 H15 112.1 . . ?
C14 C15 H15 112.1 . . ?
C17 C16 C15 113.6(6) . . ?
C17 C16 H16A 108.9 . . ?
C15 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C16 C17 C21 114.4(6) . . ?
C16 C17 C18 107.0(6) . . ?
C21 C17 C18 104.5(5) . . ?
C16 C17 H17 110.2 . . ?
C21 C17 H17 110.2 . . ?
C18 C17 H17 110.2 . . ?
C13 C18 C17 110.4(4) . . ?
C13 C18 H18A 109.6 . . ?
C17 C18 H18A 109.6 . . ?
C13 C18 H18B 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C20 C19 C15 115.0(6) . . ?
C20 C19 H19A 108.5 . . ?
C15 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
C15 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C19 C20 C21 114.5(6) . . ?
C19 C20 C22 105.0(6) . . ?
C21 C20 C22 102.5(5) . . ?
C19 C20 H20 111.4 . . ?
C21 C20 H20 111.4 . . ?
C22 C20 H20 111.4 . . ?
C17 C21 C20 112.6(6) . . ?
C17 C21 H21A 109.1 . . ?
C20 C21 H21A 109.1 . . ?
C17 C21 H21B 109.1 . . ?
C20 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C13 C22 C20 111.9(5) . . ?
C13 C22 H22A 109.2 . . ?
C20 C22 H22A 109.2 . . ?
C13 C22 H22B 109.2 . . ?
C20 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C27 C23 C24 108.2(4) . . ?
C27 C23 C28 127.4(5) . . ?
C24 C23 C28 122.9(5) . . ?
C27 C23 U1 75.2(3) . . ?
C24 C23 U1 74.6(3) . . ?
C28 C23 U1 127.0(4) . . ?
C23 C24 C25 107.5(4) . . ?
C23 C24 C29 124.6(5) . . ?
C25 C24 C29 126.9(5) . . ?
C23 C24 U1 76.3(3) . . ?
C25 C24 U1 75.3(3) . . ?
C29 C24 U1 123.3(3) . . ?
C26 C25 C24 107.9(4) . . ?
C26 C25 C30 126.2(5) . . ?
C24 C25 C30 125.7(5) . . ?
C26 C25 U1 75.6(3) . . ?
C24 C25 U1 75.3(3) . . ?
C30 C25 U1 119.9(4) . . ?
C27 C26 C25 107.6(4) . . ?
C27 C26 C31 126.7(5) . . ?
C25 C26 C31 125.0(5) . . ?
C27 C26 U1 75.7(3) . . ?
C25 C26 U1 75.1(3) . . ?
C31 C26 U1 123.1(4) . . ?
C23 C27 C26 108.9(5) . . ?
C23 C27 C32 127.0(5) . . ?
C26 C27 C32 124.1(5) . . ?
C23 C27 U1 76.1(3) . . ?
C26 C27 U1 75.4(3) . . ?
C32 C27 U1 118.1(4) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C37 107.6(5) . . ?
C34 C33 C38 126.2(5) . . ?
C37 C33 C38 125.8(5) . . ?
C34 C33 U1 73.7(3) . . ?
C37 C33 U1 76.2(3) . . ?
C38 C33 U1 121.5(3) . . ?
C35 C34 C33 108.9(4) . . ?
C35 C34 C39 126.8(5) . . ?
C33 C34 C39 123.7(5) . . ?
C35 C34 U1 76.1(3) . . ?
C33 C34 U1 77.1(3) . . ?
C39 C34 U1 120.5(3) . . ?
C34 C35 C36 107.1(4) . . ?
C34 C35 C40 127.1(5) . . ?
C36 C35 C40 125.6(5) . . ?
C34 C35 U1 74.7(2) . . ?
C36 C35 U1 77.4(2) . . ?
C40 C35 U1 117.8(3) . . ?
C37 C36 C35 108.1(5) . . ?
C37 C36 C41 123.7(5) . . ?
C35 C36 C41 127.0(5) . . ?
C37 C36 U1 75.2(3) . . ?
C35 C36 U1 73.2(2) . . ?
C41 C36 U1 127.5(4) . . ?
C36 C37 C33 108.3(5) . . ?
C36 C37 C42 125.0(5) . . ?
C33 C37 C42 126.3(6) . . ?
C36 C37 U1 76.2(3) . . ?
C33 C37 U1 74.9(3) . . ?
C42 C37 U1 121.2(3) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
U1 C43 H43A 109.5 . . ?
U1 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
U1 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C50 120.0 . . ?
C46 C45 C44 110.9(14) . . ?
C50 C45 C44 129.0(14) . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 120.0 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C49 C48 C47 120.0 . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C49 C50 120.0 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C49 C50 C45 120.0 . . ?
C49 C50 H50 120.0 . . ?
C45 C50 H50 120.0 . . ?
C45A C44A H44D 109.5 . . ?
C45A C44A H44E 109.5 . . ?
H44D C44A H44E 109.5 . . ?
C45A C44A H44F 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C50A C45A C46A 121(2) . . ?
C50A C45A C44A 131(3) . . ?
C46A C45A C44A 107(3) . . ?
C47A C46A C45A 115(2) . . ?
C47A C46A H46A 122.6 . . ?
C45A C46A H46A 122.6 . . ?
C46A C47A C48A 124(2) . . ?
C46A C47A H47A 118.1 . . ?
C48A C47A H47A 118.1 . . ?
C47A C48A C49A 122(2) . . ?
C47A C48A H48A 119.0 . . ?
C49A C48A H48A 119.0 . . ?
C50A C49A C48A 113(2) . . ?
C50A C49A H49A 123.4 . . ?
C48A C49A H49A 123.4 . . ?
C45A C50A C49A 124(2) . . ?
C45A C50A H50A 117.9 . . ?
C49A C50A H50A 117.9 . . ?

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
C3 N3 C1 N1 178.5(5) . . . . ?
C13 N3 C1 N1 -8.2(9) . . . . ?
C3 N3 C1 N2 0.2(6) . . . . ?
C13 N3 C1 N2 173.5(5) . . . . ?
C2 N2 C1 N1 -178.4(5) . . . . ?
C4 N2 C1 N1 11.8(8) . . . . ?
C2 N2 C1 N3 0.1(6) . . . . ?
C4 N2 C1 N3 -169.7(4) . . . . ?
C1 N2 C2 C3 -0.3(7) . . . . ?
C4 N2 C2 C3 169.7(5) . . . . ?
N2 C2 C3 N3 0.4(8) . . . . ?
C1 N3 C3 C2 -0.4(7) . . . . ?
C13 N3 C3 C2 -174.3(5) . . . . ?
C2 N2 C4 C9 -89.2(6) . . . . ?
C1 N2 C4 C9 79.5(6) . . . . ?
C2 N2 C4 C5 85.7(6) . . . . ?
C1 N2 C4 C5 -105.6(5) . . . . ?
C9 C4 C5 C6 -3.0(7) . . . . ?
N2 C4 C5 C6 -177.7(4) . . . . ?
C9 C4 C5 C10 175.3(5) . . . . ?
N2 C4 C5 C10 0.6(7) . . . . ?
C4 C5 C6 C7 0.5(7) . . . . ?
C10 C5 C6 C7 -177.8(5) . . . . ?
C5 C6 C7 C8 1.5(7) . . . . ?
C5 C6 C7 C11 -179.3(5) . . . . ?
C6 C7 C8 C9 -1.1(7) . . . . ?
C11 C7 C8 C9 179.7(5) . . . . ?
C5 C4 C9 C8 3.3(7) . . . . ?
N2 C4 C9 C8 178.0(4) . . . . ?
C5 C4 C9 C12 -173.8(5) . . . . ?
N2 C4 C9 C12 1.0(7) . . . . ?
C7 C8 C9 C4 -1.2(7) . . . . ?
C7 C8 C9 C12 175.9(5) . . . . ?
C3 N3 C13 C22 -61.9(7) . . . . ?
C1 N3 C13 C22 125.5(6) . . . . ?
C3 N3 C13 C14 60.0(7) . . . . ?
C1 N3 C13 C14 -112.6(6) . . . . ?
C3 N3 C13 C18 177.3(5) . . . . ?
C1 N3 C13 C18 4.6(7) . . . . ?
C22 C13 C14 C15 -54.2(7) . . . . ?
N3 C13 C14 C15 -176.3(5) . . . . ?
C18 C13 C14 C15 61.8(7) . . . . ?
C13 C14 C15 C19 55.6(8) . . . . ?
C13 C14 C15 C16 -62.1(8) . . . . ?
C19 C15 C16 C17 -48.0(8) . . . . ?
C14 C15 C16 C17 63.8(8) . . . . ?
C15 C16 C17 C21 50.3(9) . . . . ?
C15 C16 C17 C18 -64.9(8) . . . . ?
C22 C13 C18 C17 59.1(6) . . . . ?
N3 C13 C18 C17 -178.2(5) . . . . ?
C14 C13 C18 C17 -58.8(7) . . . . ?
C16 C17 C18 C13 60.5(7) . . . . ?
C21 C17 C18 C13 -61.1(7) . . . . ?
C16 C15 C19 C20 46.1(8) . . . . ?
C14 C15 C19 C20 -64.8(8) . . . . ?
C15 C19 C20 C21 -45.9(9) . . . . ?
C15 C19 C20 C22 65.7(8) . . . . ?
C16 C17 C21 C20 -48.7(8) . . . . ?
C18 C17 C21 C20 68.0(7) . . . . ?
C19 C20 C21 C17 46.2(9) . . . . ?
C22 C20 C21 C17 -66.9(7) . . . . ?
N3 C13 C22 C20 175.6(5) . . . . ?
C14 C13 C22 C20 54.5(7) . . . . ?
C18 C13 C22 C20 -60.3(7) . . . . ?
C19 C20 C22 C13 -57.9(7) . . . . ?
C21 C20 C22 C13 62.0(8) . . . . ?
C27 C23 C24 C25 -1.2(6) . . . . ?
C28 C23 C24 C25 166.1(5) . . . . ?
U1 C23 C24 C25 -69.5(3) . . . . ?
C27 C23 C24 C29 -170.5(5) . . . . ?
C28 C23 C24 C29 -3.2(8) . . . . ?
U1 C23 C24 C29 121.2(5) . . . . ?
C27 C23 C24 U1 68.3(4) . . . . ?
C28 C23 C24 U1 -124.5(5) . . . . ?
C23 C24 C25 C26 0.9(6) . . . . ?
C29 C24 C25 C26 169.9(5) . . . . ?
U1 C24 C25 C26 -69.3(4) . . . . ?
C23 C24 C25 C30 -173.4(5) . . . . ?
C29 C24 C25 C30 -4.4(8) . . . . ?
U1 C24 C25 C30 116.4(5) . . . . ?
C23 C24 C25 U1 70.2(4) . . . . ?
C29 C24 C25 U1 -120.9(5) . . . . ?
C24 C25 C26 C27 -0.3(6) . . . . ?
C30 C25 C26 C27 174.0(5) . . . . ?
U1 C25 C26 C27 -69.3(4) . . . . ?
C24 C25 C26 C31 -170.7(5) . . . . ?
C30 C25 C26 C31 3.5(9) . . . . ?
U1 C25 C26 C31 120.2(5) . . . . ?
C24 C25 C26 U1 69.0(3) . . . . ?
C30 C25 C26 U1 -116.7(5) . . . . ?
C24 C23 C27 C26 1.0(6) . . . . ?
C28 C23 C27 C26 -165.5(5) . . . . ?
U1 C23 C27 C26 68.9(4) . . . . ?
C24 C23 C27 C32 177.3(5) . . . . ?
C28 C23 C27 C32 10.7(9) . . . . ?
U1 C23 C27 C32 -114.9(6) . . . . ?
C24 C23 C27 U1 -67.9(4) . . . . ?
C28 C23 C27 U1 125.6(6) . . . . ?
C25 C26 C27 C23 -0.5(6) . . . . ?
C31 C26 C27 C23 169.8(5) . . . . ?
U1 C26 C27 C23 -69.4(4) . . . . ?
C25 C26 C27 C32 -176.8(5) . . . . ?
C31 C26 C27 C32 -6.6(9) . . . . ?
U1 C26 C27 C32 114.2(5) . . . . ?
C25 C26 C27 U1 68.9(4) . . . . ?
C31 C26 C27 U1 -120.8(6) . . . . ?
C37 C33 C34 C35 -0.9(5) . . . . ?
C38 C33 C34 C35 172.5(5) . . . . ?
U1 C33 C34 C35 -70.1(3) . . . . ?
C37 C33 C34 C39 -172.6(4) . . . . ?
C38 C33 C34 C39 0.8(8) . . . . ?
U1 C33 C34 C39 118.2(4) . . . . ?
C37 C33 C34 U1 69.2(3) . . . . ?
C38 C33 C34 U1 -117.4(5) . . . . ?
C33 C34 C35 C36 -0.5(5) . . . . ?
C39 C34 C35 C36 170.9(5) . . . . ?
U1 C34 C35 C36 -71.3(3) . . . . ?
C33 C34 C35 C40 -175.6(5) . . . . ?
C39 C34 C35 C40 -4.3(8) . . . . ?
U1 C34 C35 C40 113.6(5) . . . . ?
C33 C34 C35 U1 70.8(3) . . . . ?
C39 C34 C35 U1 -117.8(5) . . . . ?
C34 C35 C36 C37 1.7(5) . . . . ?
C40 C35 C36 C37 176.9(5) . . . . ?
U1 C35 C36 C37 -67.7(3) . . . . ?
C34 C35 C36 C41 -165.9(5) . . . . ?
C40 C35 C36 C41 9.3(8) . . . . ?
U1 C35 C36 C41 124.7(5) . . . . ?
C34 C35 C36 U1 69.4(3) . . . . ?
C40 C35 C36 U1 -115.3(5) . . . . ?
C35 C36 C37 C33 -2.3(6) . . . . ?
C41 C36 C37 C33 165.8(5) . . . . ?
U1 C36 C37 C33 -68.6(3) . . . . ?
C35 C36 C37 C42 -175.0(4) . . . . ?
C41 C36 C37 C42 -6.8(8) . . . . ?
U1 C36 C37 C42 118.7(5) . . . . ?
C35 C36 C37 U1 66.4(3) . . . . ?
C41 C36 C37 U1 -125.5(5) . . . . ?
C34 C33 C37 C36 2.0(6) . . . . ?
C38 C33 C37 C36 -171.4(5) . . . . ?
U1 C33 C37 C36 69.5(4) . . . . ?
C34 C33 C37 C42 174.5(5) . . . . ?
C38 C33 C37 C42 1.1(8) . . . . ?
U1 C33 C37 C42 -117.9(5) . . . . ?
C34 C33 C37 U1 -67.6(3) . . . . ?
C38 C33 C37 U1 119.0(5) . . . . ?
C50 C45 C46 C47 0.0 . . . . ?
C44 C45 C46 C47 -176.9(16) . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C48 C49 C50 C45 0.0 . . . . ?
C46 C45 C50 C49 0.0 . . . . ?
C44 C45 C50 C49 176.2(19) . . . . ?
C50A C45A C46A C47A 6(6) . . . . ?
C44A C45A C46A C47A 177(4) . . . . ?
C45A C46A C47A C48A -7(7) . . . . ?
C46A C47A C48A C49A 8(7) . . . . ?
C47A C48A C49A C50A -6(6) . . . . ?
C46A C45A C50A C49A -5(7) . . . . ?
C44A C45A C50A C49A -175(4) . . . . ?
C48A C49A C50A C45A 5(6) . . . . ?

_refine_diff_density_max         1.047
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.103

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Moris769b
_audit_block_doi                 10.5517/ccdc.csd.cc2bwfth
_database_code_depnum_ccdc_archive 'CCDC 2171327'
loop_
_audit_author_name
_audit_author_address
'HEMANTA Deka'
;Technion Israel Institute of Technology
India
;
_audit_update_record             
;
2022-05-07 deposited with the CCDC.	2022-09-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            'Moris769b (Hemanta Deka)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H67 N3 Th'
_chemical_formula_sum            'C46 H67 N3 Th'
_chemical_formula_weight         894.06

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'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   22.443(4)
_cell_length_b                   10.753(2)
_cell_length_c                   19.704(4)
_cell_angle_alpha                90
_cell_angle_beta                 118.318(3)
_cell_angle_gamma                90
_cell_volume                     4186.1(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    7276
_cell_measurement_theta_min      2.062
_cell_measurement_theta_max      25.099

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_F_000             1816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    3.596
_shelx_estimated_absorpt_T_min   0.615
_shelx_estimated_absorpt_T_max   0.738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_T_max  0.718
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'APEX2 (Bruker AXS)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 95
_diffrn_reflns_number            17353
_diffrn_reflns_av_unetI/netI     0.1070
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.062
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_full        25.099
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             7276
_reflns_number_gt                6353
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service v2010.7.0.0'
_computing_cell_refinement       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0273P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2527 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0
_chemical_absolute_configuration unk
_refine_ls_number_reflns         7276
_refine_ls_number_parameters     406
_refine_ls_number_restraints     515
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.0930
_refine_ls_wR_factor_gt          0.0902
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT971_Moris769b           
;
PROBLEM: Check Calcd Resid. Dens.  1.11A   From Th1             2.52 eA-3  
RESPONSE: The crystals all showed strong diffuse scattering in the
form of diffuse Bragg peaks and scattering between them. As the model
does not account for this type of disorder this is believed to be the source of
the high electron density on the Th.

;
# end Validation Reply Form

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 -0.48912(2) -0.80869(3) -0.26043(2) 0.01997(12) Uani 1 1 d . U . . .
N1 N -0.4676(5) -0.6603(9) -0.3240(6) 0.025(2) Uani 1 1 d . U . . .
N2 N -0.3821(4) -0.5770(9) -0.3526(5) 0.026(2) Uani 1 1 d . U . . .
N3 N -0.4867(5) -0.5060(9) -0.4226(5) 0.025(2) Uani 1 1 d . U . . .
C1 C -0.4486(6) -0.5883(11) -0.3616(6) 0.023(2) Uani 1 1 d . U . . .
C2 C -0.3818(6) -0.4929(11) -0.4069(7) 0.033(3) Uani 1 1 d . U . . .
H2 H -0.3435 -0.4705 -0.4128 0.039 Uiso 1 1 calc R U . . .
C3 C -0.4439(6) -0.4504(11) -0.4483(6) 0.031(3) Uani 1 1 d . U . . .
H3 H -0.4577 -0.3916 -0.4891 0.037 Uiso 1 1 calc R U . . .
C4 C -0.3212(6) -0.6157(11) -0.2872(6) 0.023(2) Uani 1 1 d . U . . .
C5 C -0.2918(6) -0.7302(11) -0.2881(7) 0.028(2) Uani 1 1 d . U . . .
C6 C -0.2295(6) -0.7588(12) -0.2241(7) 0.034(3) Uani 1 1 d . U . . .
H6 H -0.2081 -0.8360 -0.2221 0.041 Uiso 1 1 calc R U . . .
C7 C -0.1990(7) -0.6751(12) -0.1641(8) 0.039(3) Uani 1 1 d . U . . .
H7 H -0.1566 -0.6958 -0.1215 0.047 Uiso 1 1 calc R U . . .
C8 C -0.2284(6) -0.5627(12) -0.1643(7) 0.033(3) Uani 1 1 d . U . . .
H8 H -0.2066 -0.5074 -0.1220 0.040 Uiso 1 1 calc R U . . .
C9 C -0.2899(6) -0.5301(11) -0.2264(6) 0.028(2) Uani 1 1 d . U . . .
C10 C -0.3253(7) -0.8210(11) -0.3541(7) 0.034(3) Uani 1 1 d . U . . .
H10 H -0.3740 -0.8278 -0.3671 0.041 Uiso 1 1 calc R U . . .
C11 C -0.2946(7) -0.9528(13) -0.3354(8) 0.047(3) Uani 1 1 d . U . . .
H11A H -0.2493 -0.9514 -0.3311 0.070 Uiso 1 1 calc R U . . .
H11B H -0.3236 -1.0100 -0.3767 0.070 Uiso 1 1 calc R U . . .
H11C H -0.2915 -0.9807 -0.2865 0.070 Uiso 1 1 calc R U . . .
C12 C -0.3227(9) -0.7745(15) -0.4274(8) 0.052(4) Uani 1 1 d . U . . .
H12A H -0.3463 -0.6945 -0.4437 0.078 Uiso 1 1 calc R U . . .
H12B H -0.3449 -0.8355 -0.4690 0.078 Uiso 1 1 calc R U . . .
H12C H -0.2755 -0.7642 -0.4159 0.078 Uiso 1 1 calc R U . . .
C13 C -0.3201(6) -0.3997(12) -0.2291(7) 0.033(3) Uani 1 1 d . U . . .
H13 H -0.3689 -0.4007 -0.2689 0.040 Uiso 1 1 calc R U . . .
C14 C -0.3155(8) -0.3612(15) -0.1522(9) 0.050(4) Uani 1 1 d . U . . .
H14A H -0.3422 -0.4187 -0.1388 0.074 Uiso 1 1 calc R U . . .
H14B H -0.3333 -0.2766 -0.1565 0.074 Uiso 1 1 calc R U . . .
H14C H -0.2681 -0.3634 -0.1120 0.074 Uiso 1 1 calc R U . . .
C15 C -0.2831(8) -0.3025(12) -0.2529(10) 0.047(4) Uani 1 1 d . U . . .
H15A H -0.2357 -0.2970 -0.2131 0.070 Uiso 1 1 calc R U . . .
H15B H -0.3049 -0.2212 -0.2590 0.070 Uiso 1 1 calc R U . . .
H15C H -0.2853 -0.3273 -0.3019 0.070 Uiso 1 1 calc R U . . .
C16 C -0.5582(5) -0.4696(11) -0.4511(6) 0.024(2) Uani 1 1 d . U . . .
C17 C -0.5769(6) -0.3620(12) -0.5081(7) 0.035(3) Uani 1 1 d . U . . .
H17A H -0.5707 -0.3874 -0.5527 0.041 Uiso 1 1 calc R U . . .
H17B H -0.5468 -0.2902 -0.4829 0.041 Uiso 1 1 calc R U . . .
C18 C -0.6511(7) -0.3241(12) -0.5362(8) 0.040(3) Uani 1 1 d . U . . .
H18 H -0.6631 -0.2543 -0.5740 0.048 Uiso 1 1 calc R U . . .
C19 C -0.6600(7) -0.2814(13) -0.4685(8) 0.041(3) Uani 1 1 d . U . . .
H19A H -0.7073 -0.2540 -0.4865 0.049 Uiso 1 1 calc R U . . .
H19B H -0.6296 -0.2103 -0.4427 0.049 Uiso 1 1 calc R U . . .
C20 C -0.6430(7) -0.3904(12) -0.4114(7) 0.036(3) Uani 1 1 d . U . . .
H20 H -0.6495 -0.3638 -0.3667 0.043 Uiso 1 1 calc R U . . .
C21 C -0.5677(6) -0.4271(12) -0.3825(6) 0.030(2) Uani 1 1 d . U . . .
H21A H -0.5381 -0.3549 -0.3571 0.036 Uiso 1 1 calc R U . . .
H21B H -0.5550 -0.4952 -0.3443 0.036 Uiso 1 1 calc R U . . .
C22 C -0.6882(7) -0.5009(13) -0.4511(8) 0.038(3) Uani 1 1 d . U . . .
H22A H -0.7360 -0.4780 -0.4690 0.046 Uiso 1 1 calc R U . . .
H22B H -0.6767 -0.5705 -0.4140 0.046 Uiso 1 1 calc R U . . .
C23 C -0.6791(6) -0.5422(12) -0.5194(7) 0.035(3) Uani 1 1 d . U . . .
H23 H -0.7094 -0.6145 -0.5456 0.042 Uiso 1 1 calc R U . . .
C24 C -0.6962(6) -0.4345(13) -0.5756(7) 0.040(3) Uani 1 1 d . U . . .
H24A H -0.6900 -0.4606 -0.6200 0.048 Uiso 1 1 calc R U . . .
H24B H -0.7442 -0.4106 -0.5953 0.048 Uiso 1 1 calc R U . . .
C25 C -0.6046(6) -0.5795(12) -0.4908(6) 0.030(2) Uani 1 1 d . U . . .
H25A H -0.5927 -0.6498 -0.4542 0.036 Uiso 1 1 calc R U . . .
H25B H -0.5985 -0.6070 -0.5350 0.036 Uiso 1 1 calc R U . . .
C26 C -0.4594(7) -0.8043(10) -0.0999(7) 0.029(2) Uani 1 1 d . U . . .
C27 C -0.4309(7) -0.6905(11) -0.1127(7) 0.031(2) Uani 1 1 d . U . . .
C28 C -0.4866(7) -0.6150(12) -0.1611(7) 0.029(2) Uani 1 1 d . U . . .
C29 C -0.5472(7) -0.6828(10) -0.1819(7) 0.028(2) Uani 1 1 d . U . . .
C30 C -0.5280(7) -0.7991(10) -0.1421(7) 0.028(2) Uani 1 1 d . U . . .
C31 C -0.4173(9) -0.9066(16) -0.0452(9) 0.045(4) Uani 1 1 d . U . . .
H31A H -0.4373 -0.9876 -0.0667 0.068 Uiso 1 1 calc R U . . .
H31B H -0.4162 -0.8952 0.0047 0.068 Uiso 1 1 calc R U . . .
H31C H -0.3711 -0.9030 -0.0383 0.068 Uiso 1 1 calc R U . . .
C32 C -0.3589(7) -0.6510(15) -0.0727(8) 0.046(3) Uani 1 1 d . U . . .
H32A H -0.3311 -0.7176 -0.0384 0.069 Uiso 1 1 calc R U . . .
H32B H -0.3543 -0.5759 -0.0424 0.069 Uiso 1 1 calc R U . . .
H32C H -0.3438 -0.6333 -0.1109 0.069 Uiso 1 1 calc R U . . .
C33 C -0.4820(8) -0.4813(11) -0.1793(8) 0.041(3) Uani 1 1 d . U . . .
H33A H -0.4580 -0.4750 -0.2097 0.062 Uiso 1 1 calc R U . . .
H33B H -0.4574 -0.4344 -0.1312 0.062 Uiso 1 1 calc R U . . .
H33C H -0.5277 -0.4469 -0.2090 0.062 Uiso 1 1 calc R U . . .
C34 C -0.6185(7) -0.6361(14) -0.2311(7) 0.040(3) Uani 1 1 d . U . . .
H34A H -0.6176 -0.5627 -0.2601 0.060 Uiso 1 1 calc R U . . .
H34B H -0.6385 -0.6139 -0.1980 0.060 Uiso 1 1 calc R U . . .
H34C H -0.6457 -0.7015 -0.2672 0.060 Uiso 1 1 calc R U . . .
C35 C -0.5769(7) -0.8904(12) -0.1360(7) 0.037(3) Uani 1 1 d . U . . .
H35A H -0.6220 -0.8792 -0.1801 0.056 Uiso 1 1 calc R U . . .
H35B H -0.5788 -0.8753 -0.0880 0.056 Uiso 1 1 calc R U . . .
H35C H -0.5613 -0.9756 -0.1360 0.056 Uiso 1 1 calc R U . . .
C36 C -0.5020(6) -1.0413(11) -0.3382(7) 0.034(2) Uani 1 1 d . U . . .
C37 C -0.5356(6) -1.0632(11) -0.2935(7) 0.033(2) Uani 1 1 d . U . . .
C38 C -0.5967(6) -0.9959(11) -0.3258(7) 0.029(2) Uani 1 1 d . U . . .
C39 C -0.6008(6) -0.9260(11) -0.3900(7) 0.029(2) Uani 1 1 d . U . . .
C40 C -0.5423(6) -0.9543(11) -0.3963(7) 0.028(2) Uani 1 1 d . U . . .
C41 C -0.4424(7) -1.1093(14) -0.3307(9) 0.053(4) Uani 1 1 d . U . . .
H41A H -0.4134 -1.0528 -0.3411 0.079 Uiso 1 1 calc R U . . .
H41B H -0.4570 -1.1781 -0.3678 0.079 Uiso 1 1 calc R U . . .
H41C H -0.4170 -1.1424 -0.2783 0.079 Uiso 1 1 calc R U . . .
C42 C -0.5131(10) -1.1539(14) -0.2269(9) 0.056(4) Uani 1 1 d . U . . .
H42A H -0.4648 -1.1417 -0.1915 0.084 Uiso 1 1 calc R U . . .
H42B H -0.5207 -1.2392 -0.2468 0.084 Uiso 1 1 calc R U . . .
H42C H -0.5392 -1.1394 -0.1995 0.084 Uiso 1 1 calc R U . . .
C43 C -0.6569(7) -1.0129(16) -0.3132(8) 0.054(4) Uani 1 1 d . U . . .
H43A H -0.6435 -1.0591 -0.2652 0.081 Uiso 1 1 calc R U . . .
H43B H -0.6920 -1.0594 -0.3565 0.081 Uiso 1 1 calc R U . . .
H43C H -0.6747 -0.9313 -0.3095 0.081 Uiso 1 1 calc R U . . .
C44 C -0.6632(7) -0.8622(14) -0.4480(8) 0.046(3) Uani 1 1 d . U . . .
H44A H -0.6785 -0.8026 -0.4218 0.069 Uiso 1 1 calc R U . . .
H44B H -0.6988 -0.9240 -0.4752 0.069 Uiso 1 1 calc R U . . .
H44C H -0.6534 -0.8181 -0.4851 0.069 Uiso 1 1 calc R U . . .
C45 C -0.5280(9) -0.9092(17) -0.4618(9) 0.047(4) Uani 1 1 d . U . . .
H45A H -0.5193 -0.8195 -0.4567 0.071 Uiso 1 1 calc R U . . .
H45B H -0.5673 -0.9268 -0.5118 0.071 Uiso 1 1 calc R U . . .
H45C H -0.4883 -0.9527 -0.4583 0.071 Uiso 1 1 calc R U . . .
C46 C -0.3741(6) -0.9055(14) -0.1922(7) 0.037(3) Uani 1 1 d . U . . .
H46A H -0.3612 -0.9362 -0.2302 0.055 Uiso 1 1 calc R U . . .
H46B H -0.3749 -0.9749 -0.1604 0.055 Uiso 1 1 calc R U . . .
H46C H -0.3412 -0.8432 -0.1592 0.055 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N1 2.218(10) . ?
Th1 C46 2.502(12) . ?
Th1 C29 2.800(13) . ?
Th1 C40 2.830(11) . ?
Th1 C28 2.841(12) . ?
Th1 C30 2.852(12) . ?
Th1 C27 2.861(12) . ?
Th1 C36 2.875(11) . ?
Th1 C39 2.884(11) . ?
Th1 C37 2.891(11) . ?
Th1 C26 2.907(12) . ?
Th1 C38 2.931(12) . ?
N1 C1 1.277(15) . ?
N2 C2 1.404(14) . ?
N2 C1 1.423(14) . ?
N2 C4 1.425(14) . ?
N3 C1 1.408(14) . ?
N3 C3 1.415(14) . ?
N3 C16 1.479(14) . ?
C2 C3 1.319(17) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.400(17) . ?
C4 C9 1.406(16) . ?
C5 C6 1.402(17) . ?
C5 C10 1.512(17) . ?
C6 C7 1.381(19) . ?
C6 H6 0.9500 . ?
C7 C8 1.377(18) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(16) . ?
C8 H8 0.9500 . ?
C9 C13 1.548(17) . ?
C10 C11 1.541(18) . ?
C10 C12 1.555(19) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.526(18) . ?
C13 C15 1.540(18) . ?
C13 H13 1.0000 . ?
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 C25 1.524(16) . ?
C16 C17 1.526(16) . ?
C16 C21 1.535(15) . ?
C17 C18 1.541(18) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.51(2) . ?
C18 C24 1.514(19) . ?
C18 H18 1.0000 . ?
C19 C20 1.541(18) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C22 1.516(19) . ?
C20 C21 1.557(17) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.520(18) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.521(18) . ?
C23 C25 1.542(16) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C30 1.359(19) . ?
C26 C27 1.458(16) . ?
C26 C31 1.516(18) . ?
C27 C28 1.414(18) . ?
C27 C32 1.484(19) . ?
C28 C29 1.421(18) . ?
C28 C33 1.497(17) . ?
C29 C30 1.430(15) . ?
C29 C34 1.510(19) . ?
C30 C35 1.519(16) . ?
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 . ?
C36 C40 1.422(17) . ?
C36 C37 1.426(17) . ?
C36 C41 1.469(18) . ?
C37 C38 1.408(17) . ?
C37 C42 1.516(18) . ?
C38 C39 1.436(17) . ?
C38 C43 1.496(17) . ?
C39 C40 1.410(16) . ?
C39 C44 1.489(18) . ?
C40 C45 1.548(19) . ?
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 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?

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
N1 Th1 C46 99.0(4) . . ?
N1 Th1 C29 104.3(4) . . ?
C46 Th1 C29 122.4(4) . . ?
N1 Th1 C40 88.3(3) . . ?
C46 Th1 C40 98.2(4) . . ?
C29 Th1 C40 133.8(4) . . ?
N1 Th1 C28 85.6(3) . . ?
C46 Th1 C28 104.9(4) . . ?
C29 Th1 C28 29.2(4) . . ?
C40 Th1 C28 156.8(4) . . ?
N1 Th1 C30 131.9(3) . . ?
C46 Th1 C30 102.3(4) . . ?
C29 Th1 C30 29.3(3) . . ?
C40 Th1 C30 129.6(3) . . ?
C28 Th1 C30 47.5(3) . . ?
N1 Th1 C27 97.9(4) . . ?
C46 Th1 C27 77.4(4) . . ?
C29 Th1 C27 48.0(4) . . ?
C40 Th1 C27 172.8(3) . . ?
C28 Th1 C27 28.7(4) . . ?
C30 Th1 C27 47.3(4) . . ?
N1 Th1 C36 108.6(4) . . ?
C46 Th1 C36 75.0(4) . . ?
C29 Th1 C36 139.4(4) . . ?
C40 Th1 C36 28.8(3) . . ?
C28 Th1 C36 165.7(4) . . ?
C30 Th1 C36 118.3(3) . . ?
C27 Th1 C36 144.2(3) . . ?
N1 Th1 C39 98.4(4) . . ?
C46 Th1 C39 122.4(4) . . ?
C29 Th1 C39 105.3(4) . . ?
C40 Th1 C39 28.5(3) . . ?
C28 Th1 C39 130.9(4) . . ?
C30 Th1 C39 105.3(3) . . ?
C27 Th1 C39 151.7(4) . . ?
C36 Th1 C39 47.4(3) . . ?
N1 Th1 C37 134.9(3) . . ?
C46 Th1 C37 84.1(4) . . ?
C29 Th1 C37 111.7(3) . . ?
C40 Th1 C37 47.0(3) . . ?
C28 Th1 C37 137.4(4) . . ?
C30 Th1 C37 90.0(3) . . ?
C27 Th1 C37 126.3(3) . . ?
C36 Th1 C37 28.6(3) . . ?
C39 Th1 C37 47.0(4) . . ?
N1 Th1 C26 127.1(3) . . ?
C46 Th1 C26 77.1(4) . . ?
C29 Th1 C26 47.0(3) . . ?
C40 Th1 C26 144.5(3) . . ?
C28 Th1 C26 47.1(3) . . ?
C30 Th1 C26 27.3(4) . . ?
C27 Th1 C26 29.3(3) . . ?
C36 Th1 C26 120.5(3) . . ?
C39 Th1 C26 128.6(3) . . ?
C37 Th1 C26 97.6(3) . . ?
N1 Th1 C38 126.9(4) . . ?
C46 Th1 C38 112.0(5) . . ?
C29 Th1 C38 94.1(4) . . ?
C40 Th1 C38 46.7(3) . . ?
C28 Th1 C38 123.3(4) . . ?
C30 Th1 C38 82.9(3) . . ?
C27 Th1 C38 129.5(3) . . ?
C36 Th1 C38 46.7(3) . . ?
C39 Th1 C38 28.6(3) . . ?
C37 Th1 C38 28.0(3) . . ?
C26 Th1 C38 101.8(3) . . ?
C1 N1 Th1 170.4(9) . . ?
C2 N2 C1 110.1(9) . . ?
C2 N2 C4 121.9(9) . . ?
C1 N2 C4 126.0(9) . . ?
C1 N3 C3 109.3(9) . . ?
C1 N3 C16 127.0(9) . . ?
C3 N3 C16 123.4(9) . . ?
N1 C1 N3 129.9(11) . . ?
N1 C1 N2 126.8(10) . . ?
N3 C1 N2 103.3(9) . . ?
C3 C2 N2 108.0(10) . . ?
C3 C2 H2 126.0 . . ?
N2 C2 H2 126.0 . . ?
C2 C3 N3 109.2(10) . . ?
C2 C3 H3 125.4 . . ?
N3 C3 H3 125.4 . . ?
C5 C4 C9 122.6(10) . . ?
C5 C4 N2 120.1(10) . . ?
C9 C4 N2 117.2(10) . . ?
C4 C5 C6 117.2(11) . . ?
C4 C5 C10 122.3(11) . . ?
C6 C5 C10 120.5(11) . . ?
C7 C6 C5 120.3(12) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C8 C7 C6 121.8(12) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C8 C9 120.0(12) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C4 118.2(11) . . ?
C8 C9 C13 119.7(10) . . ?
C4 C9 C13 122.0(10) . . ?
C5 C10 C11 113.9(11) . . ?
C5 C10 C12 111.7(11) . . ?
C11 C10 C12 108.0(11) . . ?
C5 C10 H10 107.7 . . ?
C11 C10 H10 107.7 . . ?
C12 C10 H10 107.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C15 109.0(11) . . ?
C14 C13 C9 112.9(11) . . ?
C15 C13 C9 109.6(10) . . ?
C14 C13 H13 108.4 . . ?
C15 C13 H13 108.4 . . ?
C9 C13 H13 108.4 . . ?
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 . . ?
N3 C16 C25 110.1(9) . . ?
N3 C16 C17 110.6(9) . . ?
C25 C16 C17 109.2(9) . . ?
N3 C16 C21 108.9(9) . . ?
C25 C16 C21 109.6(9) . . ?
C17 C16 C21 108.5(10) . . ?
C16 C17 C18 109.7(10) . . ?
C16 C17 H17A 109.7 . . ?
C18 C17 H17A 109.7 . . ?
C16 C17 H17B 109.7 . . ?
C18 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C19 C18 C24 110.8(12) . . ?
C19 C18 C17 109.6(11) . . ?
C24 C18 C17 108.8(11) . . ?
C19 C18 H18 109.2 . . ?
C24 C18 H18 109.2 . . ?
C17 C18 H18 109.2 . . ?
C18 C19 C20 108.9(11) . . ?
C18 C19 H19A 109.9 . . ?
C20 C19 H19A 109.9 . . ?
C18 C19 H19B 109.9 . . ?
C20 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
C22 C20 C19 110.2(11) . . ?
C22 C20 C21 109.5(10) . . ?
C19 C20 C21 108.0(10) . . ?
C22 C20 H20 109.7 . . ?
C19 C20 H20 109.7 . . ?
C21 C20 H20 109.7 . . ?
C16 C21 C20 109.5(9) . . ?
C16 C21 H21A 109.8 . . ?
C20 C21 H21A 109.8 . . ?
C16 C21 H21B 109.8 . . ?
C20 C21 H21B 109.8 . . ?
H21A C21 H21B 108.2 . . ?
C20 C22 C23 110.4(10) . . ?
C20 C22 H22A 109.6 . . ?
C23 C22 H22A 109.6 . . ?
C20 C22 H22B 109.6 . . ?
C23 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C22 C23 C24 109.2(11) . . ?
C22 C23 C25 109.3(9) . . ?
C24 C23 C25 108.6(10) . . ?
C22 C23 H23 109.9 . . ?
C24 C23 H23 109.9 . . ?
C25 C23 H23 109.9 . . ?
C18 C24 C23 110.3(10) . . ?
C18 C24 H24A 109.6 . . ?
C23 C24 H24A 109.6 . . ?
C18 C24 H24B 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C16 C25 C23 110.2(10) . . ?
C16 C25 H25A 109.6 . . ?
C23 C25 H25A 109.6 . . ?
C16 C25 H25B 109.6 . . ?
C23 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
C30 C26 C27 108.8(11) . . ?
C30 C26 C31 127.5(12) . . ?
C27 C26 C31 123.7(13) . . ?
C30 C26 Th1 74.1(7) . . ?
C27 C26 Th1 73.6(7) . . ?
C31 C26 Th1 120.4(8) . . ?
C28 C27 C26 106.2(12) . . ?
C28 C27 C32 125.8(12) . . ?
C26 C27 C32 127.2(12) . . ?
C28 C27 Th1 74.8(7) . . ?
C26 C27 Th1 77.1(7) . . ?
C32 C27 Th1 121.6(9) . . ?
C27 C28 C29 108.6(11) . . ?
C27 C28 C33 125.0(13) . . ?
C29 C28 C33 126.1(12) . . ?
C27 C28 Th1 76.4(7) . . ?
C29 C28 Th1 73.8(7) . . ?
C33 C28 Th1 121.3(8) . . ?
C28 C29 C30 107.0(11) . . ?
C28 C29 C34 126.3(11) . . ?
C30 C29 C34 126.5(12) . . ?
C28 C29 Th1 77.0(7) . . ?
C30 C29 Th1 77.4(7) . . ?
C34 C29 Th1 115.8(8) . . ?
C26 C30 C29 109.3(11) . . ?
C26 C30 C35 125.2(11) . . ?
C29 C30 C35 124.6(12) . . ?
C26 C30 Th1 78.6(7) . . ?
C29 C30 Th1 73.3(7) . . ?
C35 C30 Th1 123.6(8) . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C40 C36 C37 106.6(11) . . ?
C40 C36 C41 127.6(12) . . ?
C37 C36 C41 125.4(13) . . ?
C40 C36 Th1 73.8(6) . . ?
C37 C36 Th1 76.3(7) . . ?
C41 C36 Th1 121.5(9) . . ?
C38 C37 C36 108.8(10) . . ?
C38 C37 C42 125.2(12) . . ?
C36 C37 C42 125.7(13) . . ?
C38 C37 Th1 77.6(7) . . ?
C36 C37 Th1 75.1(7) . . ?
C42 C37 Th1 118.5(9) . . ?
C37 C38 C39 108.0(10) . . ?
C37 C38 C43 128.6(12) . . ?
C39 C38 C43 121.6(12) . . ?
C37 C38 Th1 74.4(7) . . ?
C39 C38 Th1 73.9(6) . . ?
C43 C38 Th1 129.2(9) . . ?
C40 C39 C38 107.0(11) . . ?
C40 C39 C44 127.4(12) . . ?
C38 C39 C44 124.1(11) . . ?
C40 C39 Th1 73.6(6) . . ?
C38 C39 Th1 77.5(6) . . ?
C44 C39 Th1 125.7(9) . . ?
C39 C40 C36 109.5(10) . . ?
C39 C40 C45 125.2(12) . . ?
C36 C40 C45 124.9(12) . . ?
C39 C40 Th1 77.8(6) . . ?
C36 C40 Th1 77.3(6) . . ?
C45 C40 Th1 117.0(8) . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Th1 C46 H46A 109.5 . . ?
Th1 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
Th1 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

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
C3 N3 C1 N1 -177.1(12) . . . . ?
C16 N3 C1 N1 9.5(19) . . . . ?
C3 N3 C1 N2 0.6(12) . . . . ?
C16 N3 C1 N2 -172.8(10) . . . . ?
C2 N2 C1 N1 177.0(11) . . . . ?
C4 N2 C1 N1 -19.0(18) . . . . ?
C2 N2 C1 N3 -0.8(12) . . . . ?
C4 N2 C1 N3 163.2(10) . . . . ?
C1 N2 C2 C3 0.7(14) . . . . ?
C4 N2 C2 C3 -164.0(11) . . . . ?
N2 C2 C3 N3 -0.3(14) . . . . ?
C1 N3 C3 C2 -0.2(14) . . . . ?
C16 N3 C3 C2 173.5(11) . . . . ?
C2 N2 C4 C5 -99.4(14) . . . . ?
C1 N2 C4 C5 98.4(14) . . . . ?
C2 N2 C4 C9 75.1(14) . . . . ?
C1 N2 C4 C9 -87.1(14) . . . . ?
C9 C4 C5 C6 1.4(17) . . . . ?
N2 C4 C5 C6 175.7(10) . . . . ?
C9 C4 C5 C10 -179.2(11) . . . . ?
N2 C4 C5 C10 -5.0(17) . . . . ?
C4 C5 C6 C7 -0.9(18) . . . . ?
C10 C5 C6 C7 179.7(12) . . . . ?
C5 C6 C7 C8 1(2) . . . . ?
C6 C7 C8 C9 -1(2) . . . . ?
C7 C8 C9 C4 1.2(18) . . . . ?
C7 C8 C9 C13 -175.5(11) . . . . ?
C5 C4 C9 C8 -1.6(17) . . . . ?
N2 C4 C9 C8 -176.0(10) . . . . ?
C5 C4 C9 C13 175.0(11) . . . . ?
N2 C4 C9 C13 0.6(16) . . . . ?
C4 C5 C10 C11 -165.4(11) . . . . ?
C6 C5 C10 C11 14.0(17) . . . . ?
C4 C5 C10 C12 71.9(16) . . . . ?
C6 C5 C10 C12 -108.7(13) . . . . ?
C8 C9 C13 C14 -44.5(15) . . . . ?
C4 C9 C13 C14 138.9(12) . . . . ?
C8 C9 C13 C15 77.3(14) . . . . ?
C4 C9 C13 C15 -99.3(13) . . . . ?
C1 N3 C16 C25 -69.3(13) . . . . ?
C3 N3 C16 C25 118.2(11) . . . . ?
C1 N3 C16 C17 170.0(11) . . . . ?
C3 N3 C16 C17 -2.5(15) . . . . ?
C1 N3 C16 C21 50.9(15) . . . . ?
C3 N3 C16 C21 -121.6(12) . . . . ?
N3 C16 C17 C18 -179.1(10) . . . . ?
C25 C16 C17 C18 59.6(13) . . . . ?
C21 C16 C17 C18 -59.8(13) . . . . ?
C16 C17 C18 C19 61.1(14) . . . . ?
C16 C17 C18 C24 -60.2(14) . . . . ?
C24 C18 C19 C20 58.5(14) . . . . ?
C17 C18 C19 C20 -61.7(14) . . . . ?
C18 C19 C20 C22 -58.1(14) . . . . ?
C18 C19 C20 C21 61.5(14) . . . . ?
N3 C16 C21 C20 -179.1(9) . . . . ?
C25 C16 C21 C20 -58.6(12) . . . . ?
C17 C16 C21 C20 60.5(13) . . . . ?
C22 C20 C21 C16 58.8(13) . . . . ?
C19 C20 C21 C16 -61.3(13) . . . . ?
C19 C20 C22 C23 58.9(14) . . . . ?
C21 C20 C22 C23 -59.8(13) . . . . ?
C20 C22 C23 C24 -58.7(13) . . . . ?
C20 C22 C23 C25 60.0(13) . . . . ?
C19 C18 C24 C23 -59.7(14) . . . . ?
C17 C18 C24 C23 60.9(14) . . . . ?
C22 C23 C24 C18 58.7(13) . . . . ?
C25 C23 C24 C18 -60.4(14) . . . . ?
N3 C16 C25 C23 179.0(8) . . . . ?
C17 C16 C25 C23 -59.4(12) . . . . ?
C21 C16 C25 C23 59.3(12) . . . . ?
C22 C23 C25 C16 -59.6(13) . . . . ?
C24 C23 C25 C16 59.5(12) . . . . ?
C30 C26 C27 C28 3.4(14) . . . . ?
C31 C26 C27 C28 -174.3(12) . . . . ?
Th1 C26 C27 C28 69.8(8) . . . . ?
C30 C26 C27 C32 173.6(13) . . . . ?
C31 C26 C27 C32 -4(2) . . . . ?
Th1 C26 C27 C32 -120.1(13) . . . . ?
C30 C26 C27 Th1 -66.4(9) . . . . ?
C31 C26 C27 Th1 115.9(12) . . . . ?
C26 C27 C28 C29 -3.9(14) . . . . ?
C32 C27 C28 C29 -174.3(12) . . . . ?
Th1 C27 C28 C29 67.4(9) . . . . ?
C26 C27 C28 C33 169.7(11) . . . . ?
C32 C27 C28 C33 -1(2) . . . . ?
Th1 C27 C28 C33 -119.0(12) . . . . ?
C26 C27 C28 Th1 -71.4(8) . . . . ?
C32 C27 C28 Th1 118.3(13) . . . . ?
C27 C28 C29 C30 3.1(14) . . . . ?
C33 C28 C29 C30 -170.5(11) . . . . ?
Th1 C28 C29 C30 72.3(8) . . . . ?
C27 C28 C29 C34 178.2(12) . . . . ?
C33 C28 C29 C34 5(2) . . . . ?
Th1 C28 C29 C34 -112.7(12) . . . . ?
C27 C28 C29 Th1 -69.2(9) . . . . ?
C33 C28 C29 Th1 117.3(12) . . . . ?
C27 C26 C30 C29 -1.6(14) . . . . ?
C31 C26 C30 C29 176.0(12) . . . . ?
Th1 C26 C30 C29 -67.6(8) . . . . ?
C27 C26 C30 C35 -170.7(11) . . . . ?
C31 C26 C30 C35 7(2) . . . . ?
Th1 C26 C30 C35 123.3(12) . . . . ?
C27 C26 C30 Th1 66.0(8) . . . . ?
C31 C26 C30 Th1 -116.4(13) . . . . ?
C28 C29 C30 C26 -0.9(14) . . . . ?
C34 C29 C30 C26 -176.0(12) . . . . ?
Th1 C29 C30 C26 71.1(9) . . . . ?
C28 C29 C30 C35 168.3(11) . . . . ?
C34 C29 C30 C35 -6.8(19) . . . . ?
Th1 C29 C30 C35 -119.7(11) . . . . ?
C28 C29 C30 Th1 -72.0(9) . . . . ?
C34 C29 C30 Th1 112.9(12) . . . . ?
C40 C36 C37 C38 2.8(13) . . . . ?
C41 C36 C37 C38 -169.9(12) . . . . ?
Th1 C36 C37 C38 71.0(8) . . . . ?
C40 C36 C37 C42 177.2(12) . . . . ?
C41 C36 C37 C42 4(2) . . . . ?
Th1 C36 C37 C42 -114.6(13) . . . . ?
C40 C36 C37 Th1 -68.2(8) . . . . ?
C41 C36 C37 Th1 119.1(12) . . . . ?
C36 C37 C38 C39 -2.4(13) . . . . ?
C42 C37 C38 C39 -176.9(12) . . . . ?
Th1 C37 C38 C39 66.8(8) . . . . ?
C36 C37 C38 C43 162.6(12) . . . . ?
C42 C37 C38 C43 -12(2) . . . . ?
Th1 C37 C38 C43 -128.1(13) . . . . ?
C36 C37 C38 Th1 -69.3(8) . . . . ?
C42 C37 C38 Th1 116.3(12) . . . . ?
C37 C38 C39 C40 1.1(13) . . . . ?
C43 C38 C39 C40 -165.2(11) . . . . ?
Th1 C38 C39 C40 68.3(8) . . . . ?
C37 C38 C39 C44 167.9(12) . . . . ?
C43 C38 C39 C44 1.5(19) . . . . ?
Th1 C38 C39 C44 -124.9(12) . . . . ?
C37 C38 C39 Th1 -67.2(8) . . . . ?
C43 C38 C39 Th1 126.5(12) . . . . ?
C38 C39 C40 C36 0.7(13) . . . . ?
C44 C39 C40 C36 -165.5(12) . . . . ?
Th1 C39 C40 C36 71.7(8) . . . . ?
C38 C39 C40 C45 174.4(12) . . . . ?
C44 C39 C40 C45 8(2) . . . . ?
Th1 C39 C40 C45 -114.6(12) . . . . ?
C38 C39 C40 Th1 -71.0(8) . . . . ?
C44 C39 C40 Th1 122.8(12) . . . . ?
C37 C36 C40 C39 -2.1(13) . . . . ?
C41 C36 C40 C39 170.4(12) . . . . ?
Th1 C36 C40 C39 -72.0(8) . . . . ?
C37 C36 C40 C45 -175.9(12) . . . . ?
C41 C36 C40 C45 -3(2) . . . . ?
Th1 C36 C40 C45 114.2(12) . . . . ?
C37 C36 C40 Th1 69.9(8) . . . . ?
C41 C36 C40 Th1 -117.6(13) . . . . ?

_refine_diff_density_max         2.387
_refine_diff_density_min         -2.385
_refine_diff_density_rms         0.141

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Moris898b
_audit_block_doi                 10.5517/ccdc.csd.cc2bwfwk
_database_code_depnum_ccdc_archive 'CCDC 2171329'
loop_
_audit_author_name
_audit_author_address
'HEMANTA Deka'
;Technion Israel Institute of Technology
India
;
_audit_update_record             
;
2022-05-07 deposited with the CCDC.	2022-09-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            'Moris898b (Hemanta Deka)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 N3 U [+ solvent]'
_chemical_formula_sum            'C46 N3 U [+ solvent]'
_chemical_formula_weight         832.52

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.538(3)
_cell_length_b                   10.555(3)
_cell_length_c                   22.881(6)
_cell_angle_alpha                99.554(4)
_cell_angle_beta                 93.279(5)
_cell_angle_gamma                100.776(6)
_cell_volume                     2455.4(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8655
_cell_measurement_theta_min      1.813
_cell_measurement_theta_max      25.159

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_F_000             778
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    3.330
_shelx_estimated_absorpt_T_min   0.502
_shelx_estimated_absorpt_T_max   0.635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.483
_exptl_absorpt_correction_T_max  0.617
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'APEX2 (Bruker AXS)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 95
_diffrn_reflns_number            21655
_diffrn_reflns_av_unetI/netI     0.1282
_diffrn_reflns_av_R_equivalents  0.0990
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.813
_diffrn_reflns_theta_max         25.159
_diffrn_reflns_theta_full        25.159
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             8655
_reflns_number_gt                6473
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service v2010.7.0.0'
_computing_cell_refinement       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0922P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8655
_refine_ls_number_parameters     758
_refine_ls_number_restraints     2015
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0698
_refine_ls_wR_factor_ref         0.1741
_refine_ls_wR_factor_gt          0.1664
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      0.966
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
U1 U 0.30023(4) 0.08089(4) 0.30267(2) 0.03191(16) Uani 0.9295(16) 1 d D U P . .
U1A U -0.0998(5) -0.3202(6) 0.3018(3) 0.041(2) Uani 0.0705(16) 1 d D U P A 2
N1 N 0.1212(11) -0.0248(11) 0.2426(5) 0.067(3) Uani 1 1 d . U . . .
C1 C 0.0184(9) -0.0432(14) 0.2129(5) 0.105(5) Uani 1 1 d G U . . .
N2 N -0.0065(10) 0.0043(13) 0.1597(5) 0.112(4) Uani 1 1 d DG U . . .
C2 C -0.1408(11) -0.0380(17) 0.1409(6) 0.131(6) Uani 1 1 d G U . . .
C3 C -0.1988(8) -0.1115(17) 0.1825(7) 0.144(7) Uani 1 1 d G U . . .
N3 N -0.1004(12) -0.1148(13) 0.2269(5) 0.126(4) Uani 1 1 d DG U . . .
C4 C 0.0320(11) 0.0349(13) 0.0928(7) 0.092(5) Uani 0.584(11) 1 d DG U P B 1
C5 C 0.0904(15) -0.0491(11) 0.0547(7) 0.109(6) Uani 0.584(11) 1 d DG U P B 1
C6 C 0.2203(16) -0.0124(15) 0.0455(7) 0.070(5) Uani 0.584(11) 1 d DG U P B 1
C7 C 0.2920(11) 0.1083(17) 0.0743(9) 0.090(7) Uani 0.584(11) 1 d DG U P B 1
C8 C 0.2336(13) 0.1922(14) 0.1124(8) 0.089(7) Uani 0.584(11) 1 d DG U P B 1
C9 C 0.1037(14) 0.1556(13) 0.1217(7) 0.069(5) Uani 0.584(11) 1 d DG U P B 1
C9A C 0.1143(18) 0.1635(17) 0.1130(8) 0.057(5) Uani 0.416(11) 1 d DG U P B 2
C4A C 0.1024(17) 0.0340(18) 0.1206(8) 0.069(5) Uani 0.416(11) 1 d DG U P B 2
C5A C 0.1638(19) -0.0507(15) 0.0846(10) 0.095(6) Uani 0.416(11) 1 d DG U P B 2
C6A C 0.237(2) -0.006(2) 0.0408(9) 0.088(6) Uani 0.416(11) 1 d DG U P B 2
C7A C 0.249(2) 0.124(2) 0.0331(8) 0.072(6) Uani 0.416(11) 1 d DG U P B 2
C8A C 0.188(2) 0.2082(17) 0.0692(9) 0.067(6) Uani 0.416(11) 1 d DG U P B 2
C10 C 0.1180(17) -0.1745(12) 0.0725(11) 0.128(7) Uani 0.584(11) 1 d D U P B 1
C10A C 0.288(3) -0.082(3) 0.1122(17) 0.126(9) Uani 0.416(11) 1 d D U P B 2
C11 C 0.2094(16) -0.2707(18) 0.0669(18) 0.128(7) Uani 0.584(11) 1 d D U P B 1
C11A C 0.436(3) -0.037(3) 0.1221(15) 0.22(2) Uani 0.416(11) 1 d D U P B 2
C12 C -0.0079(15) -0.252(3) 0.0381(16) 0.173(17) Uani 0.584(11) 1 d D U P B 1
C12A C 0.261(4) -0.219(3) 0.075(3) 0.173(17) Uani 0.416(11) 1 d D U P B 2
C13 C 0.028(2) 0.249(2) 0.1601(14) 0.091(6) Uani 0.584(11) 1 d D U P B 1
C13A C 0.058(3) 0.266(3) 0.1563(15) 0.085(8) Uani 0.416(11) 1 d D U P B 2
C14 C -0.110(2) 0.156(3) 0.1660(12) 0.089(7) Uani 0.584(11) 1 d D U P B 1
C14A C -0.078(3) 0.274(4) 0.121(2) 0.103(12) Uani 0.416(11) 1 d D U P B 2
C15 C -0.011(4) 0.351(3) 0.128(2) 0.132(11) Uani 0.584(11) 1 d D U P B 1
C15A C 0.132(3) 0.406(3) 0.1642(15) 0.073(8) Uani 0.416(11) 1 d D U P B 2
C16 C 0.248(2) 0.3221(18) 0.3580(10) 0.060(4) Uani 0.520(10) 1 d D U P C 1
C17 C 0.3581(18) 0.3046(19) 0.3918(10) 0.062(4) Uani 0.520(10) 1 d D U P C 1
C17A C 0.1930(17) 0.2796(13) 0.3653(8) 0.052(4) Uani 0.480(10) 1 d DG U P C 2
C16A C 0.0925(12) 0.1663(16) 0.3575(7) 0.049(4) Uani 0.480(10) 1 d DG U P C 2
C20A C 0.1310(15) 0.0789(14) 0.3928(8) 0.050(4) Uani 0.480(10) 1 d DG U P C 2
C19A C 0.2552(16) 0.1382(17) 0.4225(6) 0.051(4) Uani 0.480(10) 1 d DG U P C 2
C18A C 0.2935(14) 0.2622(14) 0.4055(8) 0.055(4) Uani 0.480(10) 1 d DG U P C 2
C18 C 0.3178(18) 0.200(2) 0.4224(8) 0.053(4) Uani 0.520(10) 1 d D U P C 1
C19 C 0.1822(18) 0.1499(19) 0.4069(8) 0.052(4) Uani 0.520(10) 1 d D U P C 1
C20 C 0.1412(17) 0.223(2) 0.3654(10) 0.055(4) Uani 0.520(10) 1 d D U P C 1
C21 C 0.007(2) 0.225(3) 0.3393(15) 0.085(9) Uani 0.520(10) 1 d D U P C 1
C21A C -0.035(2) 0.158(3) 0.3229(13) 0.066(8) Uani 0.480(10) 1 d D U P C 2
C22 C 0.245(4) 0.431(3) 0.3237(14) 0.087(9) Uani 0.520(10) 1 d D U P C 1
C22A C 0.187(3) 0.401(3) 0.3392(16) 0.074(8) Uani 0.480(10) 1 d D U P C 2
C23 C 0.489(2) 0.395(3) 0.4026(13) 0.090(9) Uani 0.520(10) 1 d D U P C 1
C23A C 0.405(3) 0.361(3) 0.4372(13) 0.081(8) Uani 0.480(10) 1 d D U P C 2
C24 C 0.387(3) 0.168(3) 0.4742(11) 0.083(9) Uani 0.520(10) 1 d D U P C 1
C24A C 0.314(4) 0.091(4) 0.4749(11) 0.085(9) Uani 0.480(10) 1 d D U P C 2
C25 C 0.097(3) 0.054(3) 0.4381(13) 0.103(10) Uani 0.520(10) 1 d D U P C 1
C25A C 0.044(3) -0.0467(18) 0.4024(15) 0.091(10) Uani 0.480(10) 1 d D U P C 2
C26 C 0.403(3) -0.139(2) 0.2696(9) 0.056(4) Uani 0.520(10) 1 d D U P C 1
C26A C 0.324(2) -0.181(2) 0.2818(10) 0.049(3) Uani 0.480(10) 1 d D U P C 2
C27 C 0.445(3) -0.098(2) 0.3337(9) 0.060(3) Uani 0.520(10) 1 d D U P C 1
C27A C 0.393(3) -0.126(2) 0.3415(9) 0.056(4) Uani 0.480(10) 1 d D U P C 2
C28 C 0.5344(17) 0.022(2) 0.3406(8) 0.060(4) Uani 0.520(10) 1 d D U P C 1
C28A C 0.5043(18) -0.035(2) 0.3343(8) 0.056(4) Uani 0.480(10) 1 d D U P C 2
C29 C 0.5488(15) 0.0488(18) 0.2848(9) 0.056(4) Uani 0.520(10) 1 d D U P C 1
C29A C 0.5036(16) -0.036(2) 0.2741(9) 0.053(4) Uani 0.480(10) 1 d D U P C 2
C30 C 0.466(2) -0.048(2) 0.2415(9) 0.054(4) Uani 0.520(10) 1 d D U P C 1
C30A C 0.393(2) -0.124(2) 0.2423(9) 0.051(4) Uani 0.480(10) 1 d D U P C 2
C31 C 0.313(2) -0.266(2) 0.2415(14) 0.077(7) Uani 0.520(10) 1 d D U P C 1
C31A C 0.212(3) -0.297(2) 0.2723(13) 0.067(7) Uani 0.480(10) 1 d D U P C 2
C32 C 0.397(2) -0.179(2) 0.3851(11) 0.060(3) Uani 0.520(10) 1 d D U P C 1
C32A C 0.345(3) -0.185(2) 0.3985(11) 0.056(4) Uani 0.480(10) 1 d D U P C 2
C33 C 0.614(3) 0.086(3) 0.3992(11) 0.086(10) Uani 0.520(10) 1 d D U P C 1
C33A C 0.606(2) 0.035(3) 0.3849(10) 0.056(4) Uani 0.480(10) 1 d D U P C 2
C34 C 0.6565(17) 0.152(2) 0.2693(12) 0.072(7) Uani 0.520(10) 1 d D U P C 1
C34A C 0.6179(19) 0.034(2) 0.2462(12) 0.068(7) Uani 0.480(10) 1 d D U P C 2
C35 C 0.463(2) -0.059(3) 0.1757(9) 0.068(6) Uani 0.520(10) 1 d D U P C 1
C35A C 0.359(3) -0.166(2) 0.1775(9) 0.074(7) Uani 0.480(10) 1 d D U P C 2
C36 C -0.121(2) -0.2125(17) 0.2667(7) 0.115(3) Uani 0.639(12) 1 d D U P D 1
C36A C -0.126(3) -0.222(3) 0.2644(12) 0.090(4) Uani 0.361(12) 1 d D U P A 2
C37 C -0.078(3) -0.143(2) 0.3303(7) 0.115(3) Uani 0.639(12) 1 d D U P D 1
C37A C -0.240(4) -0.205(3) 0.3008(17) 0.105(6) Uani 0.361(12) 1 d D U P A 2
C38 C -0.1151(19) -0.2319(15) 0.3750(7) 0.115(3) Uani 0.639(12) 1 d D U P D 1
C38A C -0.290(3) -0.318(3) 0.3336(16) 0.103(6) Uani 0.361(12) 1 d D U P A 2
C39 C -0.013(3) -0.342(3) 0.3542(6) 0.124(5) Uani 0.639(12) 1 d D U P D 1
C39A C -0.150(4) -0.298(4) 0.3831(14) 0.105(7) Uani 0.361(12) 1 d D U P A 2
C40 C -0.0666(13) -0.4073(15) 0.2911(7) 0.121(4) Uani 0.639(12) 1 d D U P D 1
C40A C -0.052(3) -0.331(3) 0.3401(12) 0.091(5) Uani 0.361(12) 1 d D U P A 2
C41 C -0.037(2) -0.3125(18) 0.2481(7) 0.121(4) Uani 0.639(12) 1 d D U P D 1
C41A C -0.008(3) -0.216(3) 0.3079(15) 0.095(5) Uani 0.361(12) 1 d D U P A 2
C42 C -0.2116(14) -0.4629(12) 0.2847(10) 0.121(6) Uani 0.639(12) 1 d D U P D 1
C42A C -0.085(4) -0.470(2) 0.3014(17) 0.105(6) Uani 0.361(12) 1 d D U P A 2
C43 C -0.2865(15) -0.3550(16) 0.3030(7) 0.119(5) Uani 0.639(12) 1 d D U P D 1
C43A C -0.200(3) -0.459(3) 0.2577(13) 0.094(6) Uani 0.361(12) 1 d D U P A 2
C44 C -0.2524(18) -0.312(3) 0.3697(7) 0.114(6) Uani 0.639(12) 1 d D U P D 1
C44A C -0.305(3) -0.463(3) 0.3006(19) 0.122(8) Uani 0.361(12) 1 d D U P A 2
C45 C -0.266(3) -0.264(2) 0.2580(10) 0.127(6) Uani 0.639(12) 1 d D U P D 1
C45A C -0.152(4) -0.352(3) 0.2226(14) 0.099(6) Uani 0.361(12) 1 d D U P A 2
C46 C 0.3491(16) 0.1942(15) 0.2498(7) 0.085(4) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
U1 C46 1.865(13) . ?
U1 N1 2.258(11) . ?
U1 C29A 2.722(17) . ?
U1 C30 2.72(2) . ?
U1 C30A 2.74(2) . ?
U1 C29 2.748(17) . ?
U1 C26 2.76(2) . ?
U1 C20 2.76(2) . ?
U1 C28A 2.781(16) . ?
U1 C28 2.781(16) . ?
U1 C27 2.79(2) . ?
U1 C26A 2.79(2) . ?
U1A C40A 1.02(3) . ?
U1A C41A 1.31(3) . ?
U1A C36A 1.51(2) . ?
U1A C42A 1.615(19) . ?
U1A C43A 1.76(3) . ?
U1A C45A 1.82(3) . ?
U1A C39A 1.95(3) . ?
U1A C37A 2.08(3) . ?
U1A C38A 2.17(3) . ?
U1A C44A 2.39(3) . ?
N1 C1 1.212(12) . ?
C1 N3 1.4200 . ?
C1 N2 1.4200 . ?
N2 C2 1.4200 . ?
N2 C4A 1.513(16) . ?
N2 C4 1.672(17) . ?
C2 C3 1.4200 . ?
C3 N3 1.4200 . ?
N3 C36 1.480(19) . ?
N3 C36A 1.52(2) . ?
C4 C5 1.3900 . ?
C4 C9 1.3900 . ?
C5 C6 1.3900 . ?
C5 C10 1.5202(11) . ?
C6 C7 1.3900 . ?
C7 C8 1.3900 . ?
C8 C9 1.3900 . ?
C9 C13 1.571(19) . ?
C9A C4A 1.3900 . ?
C9A C8A 1.3900 . ?
C9A C13A 1.57(2) . ?
C4A C5A 1.3900 . ?
C5A C6A 1.3900 . ?
C5A C10A 1.537(17) . ?
C6A C7A 1.3900 . ?
C7A C8A 1.3900 . ?
C10 C12 1.5201(11) . ?
C10 C11 1.5202(11) . ?
C10A C12A 1.52(2) . ?
C10A C11A 1.535(19) . ?
C13 C15 1.51(4) . ?
C13 C14 1.62(3) . ?
C13A C15A 1.52(4) . ?
C13A C14A 1.62(3) . ?
C16 C17 1.416(16) . ?
C16 C20 1.421(16) . ?
C16 C22 1.50(2) . ?
C17 C18 1.412(16) . ?
C17 C23 1.50(3) . ?
C17A C18A 1.4200 . ?
C17A C16A 1.4200 . ?
C17A C22A 1.51(2) . ?
C16A C20A 1.4200 . ?
C16A C21A 1.50(2) . ?
C20A C19A 1.4200 . ?
C20A C25A 1.5199(11) . ?
C19A C18A 1.4200 . ?
C19A C24A 1.52(2) . ?
C18A C23A 1.48(2) . ?
C18 C19 1.430(16) . ?
C18 C24 1.48(2) . ?
C19 C20 1.420(16) . ?
C19 C25 1.52(2) . ?
C20 C21 1.508(16) . ?
C26 C30 1.34(3) . ?
C26 C27 1.47(2) . ?
C26 C31 1.51(3) . ?
C26A C30A 1.34(3) . ?
C26A C27A 1.48(2) . ?
C26A C31A 1.51(3) . ?
C27 C28 1.41(3) . ?
C27 C32 1.62(3) . ?
C27A C28A 1.41(3) . ?
C27A C32A 1.60(3) . ?
C28 C29 1.36(2) . ?
C28 C33 1.526(16) . ?
C28A C29A 1.38(2) . ?
C28A C33A 1.5201(11) . ?
C29 C30 1.42(3) . ?
C29 C34 1.5200(11) . ?
C29A C30A 1.43(3) . ?
C29A C34A 1.5200(11) . ?
C30 C35 1.49(3) . ?
C30A C35A 1.48(3) . ?
C36 C45 1.51(3) . ?
C36 C37 1.5200(11) . ?
C36 C41 1.5200(11) . ?
C36A C45A 1.51(3) . ?
C36A C37A 1.521(18) . ?
C36A C41A 1.535(18) . ?
C37 C38 1.5201(11) . ?
C37A C38A 1.538(19) . ?
C38 C44 1.5203(11) . ?
C38 C39 1.75(3) . ?
C38A C44A 1.565(19) . ?
C38A C39A 1.76(4) . ?
C39 C40 1.5200(11) . ?
C39A C40A 1.519(19) . ?
C40 C41 1.5201(11) . ?
C40 C42 1.5201(11) . ?
C40A C41A 1.538(18) . ?
C40A C42A 1.546(18) . ?
C42 C43 1.5202(11) . ?
C42A C43A 1.560(19) . ?
C43 C44 1.5200(11) . ?
C43 C45 1.5200(11) . ?
C43A C44A 1.520(19) . ?
C43A C45A 1.527(18) . ?

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
C46 U1 N1 92.1(6) . . ?
C46 U1 C29A 88.7(6) . . ?
N1 U1 C29A 109.6(5) . . ?
C46 U1 C30 80.1(7) . . ?
N1 U1 C30 95.2(5) . . ?
C46 U1 C30A 95.4(7) . . ?
N1 U1 C30A 79.8(6) . . ?
C29A U1 C30A 30.3(6) . . ?
C46 U1 C29 77.7(6) . . ?
N1 U1 C29 125.1(5) . . ?
C30 U1 C29 30.1(6) . . ?
C46 U1 C26 107.5(7) . . ?
N1 U1 C26 87.0(6) . . ?
C30 U1 C26 28.3(7) . . ?
C29 U1 C26 47.9(6) . . ?
C46 U1 C20 97.9(6) . . ?
N1 U1 C20 87.0(5) . . ?
C30 U1 C20 177.1(6) . . ?
C29 U1 C20 147.5(6) . . ?
C26 U1 C20 154.1(7) . . ?
C46 U1 C28A 110.9(7) . . ?
N1 U1 C28A 124.7(5) . . ?
C29A U1 C28A 28.9(5) . . ?
C30A U1 C28A 49.5(6) . . ?
C46 U1 C28 103.0(7) . . ?
N1 U1 C28 136.5(6) . . ?
C30 U1 C28 49.3(6) . . ?
C29 U1 C28 28.5(5) . . ?
C26 U1 C28 49.6(7) . . ?
C20 U1 C28 129.6(6) . . ?
C46 U1 C27 124.2(7) . . ?
N1 U1 C27 110.4(6) . . ?
C30 U1 C27 48.7(6) . . ?
C29 U1 C27 47.3(6) . . ?
C26 U1 C27 30.9(5) . . ?
C20 U1 C27 132.2(6) . . ?
C28 U1 C27 29.3(6) . . ?
C46 U1 C26A 122.9(7) . . ?
N1 U1 C26A 75.3(5) . . ?
C29A U1 C26A 48.0(6) . . ?
C30A U1 C26A 28.1(6) . . ?
C28A U1 C26A 49.7(6) . . ?
C40A U1A C41A 81.8(17) . . ?
C40A U1A C36A 144.1(19) . . ?
C41A U1A C36A 65.7(10) . . ?
C40A U1A C42A 67.5(13) . . ?
C41A U1A C42A 127.9(18) . . ?
C36A U1A C42A 145.6(18) . . ?
C40A U1A C43A 118.4(16) . . ?
C41A U1A C43A 151.2(18) . . ?
C36A U1A C43A 97.5(14) . . ?
C42A U1A C43A 54.9(9) . . ?
C40A U1A C45A 157(2) . . ?
C41A U1A C45A 102.9(16) . . ?
C36A U1A C45A 52.8(12) . . ?
C42A U1A C45A 93.0(14) . . ?
C43A U1A C45A 50.4(9) . . ?
C40A U1A C39A 50.4(16) . . ?
C41A U1A C39A 98.4(18) . . ?
C36A U1A C39A 117.7(16) . . ?
C42A U1A C39A 93.1(16) . . ?
C43A U1A C39A 110.2(14) . . ?
C45A U1A C39A 147.3(17) . . ?
C40A U1A C37A 123(2) . . ?
C41A U1A C37A 90.5(16) . . ?
C36A U1A C37A 46.8(10) . . ?
C42A U1A C37A 141.4(16) . . ?
C43A U1A C37A 93.9(16) . . ?
C45A U1A C37A 79.5(14) . . ?
C39A U1A C37A 75.8(13) . . ?
C40A U1A C38A 98.7(19) . . ?
C41A U1A C38A 123.4(19) . . ?
C36A U1A C38A 87.6(12) . . ?
C42A U1A C38A 102.7(15) . . ?
C43A U1A C38A 76.2(11) . . ?
C45A U1A C38A 97.1(15) . . ?
C39A U1A C38A 50.2(11) . . ?
C37A U1A C38A 42.3(6) . . ?
C40A U1A C44A 102(2) . . ?
C41A U1A C44A 162.8(18) . . ?
C36A U1A C44A 104.8(15) . . ?
C42A U1A C44A 68.2(13) . . ?
C43A U1A C44A 39.4(8) . . ?
C45A U1A C44A 79.9(13) . . ?
C39A U1A C44A 72.7(12) . . ?
C37A U1A C44A 73.3(12) . . ?
C38A U1A C44A 39.8(6) . . ?
C1 N1 U1 160.1(10) . . ?
N1 C1 N3 124.8(10) . . ?
N1 C1 N2 127.2(10) . . ?
N3 C1 N2 108.0 . . ?
C2 N2 C1 108.0 . . ?
C2 N2 C4A 126.9(11) . . ?
C1 N2 C4A 119.4(11) . . ?
C2 N2 C4 93.5(8) . . ?
C1 N2 C4 151.8(10) . . ?
C3 C2 N2 108.0 . . ?
C2 C3 N3 108.0 . . ?
C3 N3 C1 108.0 . . ?
C3 N3 C36 120.7(11) . . ?
C1 N3 C36 128.6(12) . . ?
C3 N3 C36A 117.8(13) . . ?
C1 N3 C36A 130.4(13) . . ?
C5 C4 C9 120.0 . . ?
C5 C4 N2 121.7(10) . . ?
C9 C4 N2 87.7(9) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 C10 120.3(12) . . ?
C6 C5 C10 89.5(12) . . ?
C7 C6 C5 120.0 . . ?
C6 C7 C8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C8 C9 C4 120.0 . . ?
C8 C9 C13 123.2(12) . . ?
C4 C9 C13 116.6(12) . . ?
C4A C9A C8A 120.0 . . ?
C4A C9A C13A 121.8(14) . . ?
C8A C9A C13A 118.0(14) . . ?
C5A C4A C9A 120.0 . . ?
C5A C4A N2 130.0(13) . . ?
C9A C4A N2 108.3(12) . . ?
C4A C5A C6A 120.0 . . ?
C4A C5A C10A 116.9(16) . . ?
C6A C5A C10A 87.4(17) . . ?
C7A C6A C5A 120.0 . . ?
C6A C7A C8A 120.0 . . ?
C7A C8A C9A 120.0 . . ?
C12 C10 C5 90.4(14) . . ?
C12 C10 C11 104.25(10) . . ?
C5 C10 C11 145(2) . . ?
C12A C10A C11A 107(2) . . ?
C12A C10A C5A 92(2) . . ?
C11A C10A C5A 143(3) . . ?
C15 C13 C9 113(2) . . ?
C15 C13 C14 103(2) . . ?
C9 C13 C14 104.7(16) . . ?
C15A C13A C9A 115(2) . . ?
C15A C13A C14A 102(2) . . ?
C9A C13A C14A 105(2) . . ?
C17 C16 C20 107.9(13) . . ?
C17 C16 C22 125(2) . . ?
C20 C16 C22 127(2) . . ?
C17 C16 U1 74.7(12) . . ?
C20 C16 U1 73.2(12) . . ?
C22 C16 U1 120.6(16) . . ?
C18 C17 C16 107.8(13) . . ?
C18 C17 C23 124.9(19) . . ?
C16 C17 C23 126.4(19) . . ?
C18 C17 U1 75.5(11) . . ?
C16 C17 U1 76.1(12) . . ?
C23 C17 U1 122.9(16) . . ?
C18A C17A C16A 108.0 . . ?
C18A C17A C22A 126.7(17) . . ?
C16A C17A C22A 125.1(17) . . ?
C18A C17A U1 75.1(6) . . ?
C16A C17A U1 75.6(6) . . ?
C22A C17A U1 119.5(15) . . ?
C20A C16A C17A 108.0 . . ?
C20A C16A C21A 129.5(16) . . ?
C17A C16A C21A 122.1(16) . . ?
C20A C16A U1 75.4(6) . . ?
C17A C16A U1 75.0(6) . . ?
C21A C16A U1 121.4(13) . . ?
C19A C20A C16A 108.0 . . ?
C19A C20A C25A 127.1(17) . . ?
C16A C20A C25A 124.4(17) . . ?
C19A C20A U1 75.0(6) . . ?
C16A C20A U1 75.3(6) . . ?
C25A C20A U1 121.9(14) . . ?
C20A C19A C18A 108.0 . . ?
C20A C19A C24A 123.1(19) . . ?
C18A C19A C24A 126.9(19) . . ?
C20A C19A U1 75.6(6) . . ?
C18A C19A U1 75.0(6) . . ?
C24A C19A U1 128.2(15) . . ?
C17A C18A C19A 108.0 . . ?
C17A C18A C23A 128.8(17) . . ?
C19A C18A C23A 121.8(17) . . ?
C17A C18A U1 75.4(6) . . ?
C19A C18A U1 75.5(6) . . ?
C23A C18A U1 125.8(15) . . ?
C17 C18 C19 108.9(13) . . ?
C17 C18 C24 128(2) . . ?
C19 C18 C24 121(2) . . ?
C17 C18 U1 75.3(11) . . ?
C19 C18 U1 75.4(10) . . ?
C24 C18 U1 128.3(16) . . ?
C20 C19 C18 106.6(12) . . ?
C20 C19 C25 127(2) . . ?
C18 C19 C25 125.4(19) . . ?
C20 C19 U1 73.6(11) . . ?
C18 C19 U1 75.0(10) . . ?
C25 C19 U1 125.3(16) . . ?
C19 C20 C16 108.7(13) . . ?
C19 C20 C21 130(2) . . ?
C16 C20 C21 120.0(19) . . ?
C19 C20 U1 76.9(11) . . ?
C16 C20 U1 77.3(12) . . ?
C21 C20 U1 121.0(16) . . ?
C30 C26 C27 107(2) . . ?
C30 C26 C31 127(2) . . ?
C27 C26 C31 125(2) . . ?
C30 C26 U1 74.5(13) . . ?
C27 C26 U1 75.8(11) . . ?
C31 C26 U1 118.9(16) . . ?
C30A C26A C27A 107(2) . . ?
C30A C26A C31A 130(2) . . ?
C27A C26A C31A 122(2) . . ?
C30A C26A U1 73.9(14) . . ?
C27A C26A U1 75.0(11) . . ?
C31A C26A U1 125.3(16) . . ?
C28 C27 C26 107.2(19) . . ?
C28 C27 C32 127.5(18) . . ?
C26 C27 C32 125(2) . . ?
C28 C27 U1 75.1(11) . . ?
C26 C27 U1 73.4(11) . . ?
C32 C27 U1 118.5(13) . . ?
C28A C27A C26A 108.0(18) . . ?
C28A C27A C32A 131.4(17) . . ?
C26A C27A C32A 120(2) . . ?
C28A C27A U1 74.7(11) . . ?
C26A C27A U1 74.2(11) . . ?
C32A C27A U1 123.4(14) . . ?
C29 C28 C27 106.4(17) . . ?
C29 C28 C33 130(2) . . ?
C27 C28 C33 122.9(19) . . ?
C29 C28 U1 74.4(10) . . ?
C27 C28 U1 75.6(11) . . ?
C33 C28 U1 124.7(14) . . ?
C29A C28A C27A 105.7(16) . . ?
C29A C28A C33A 130(2) . . ?
C27A C28A C33A 123.7(18) . . ?
C29A C28A U1 73.2(10) . . ?
C27A C28A U1 76.1(11) . . ?
C33A C28A U1 120.6(14) . . ?
C28 C29 C30 111.0(17) . . ?
C28 C29 C34 124.5(19) . . ?
C30 C29 C34 123.4(17) . . ?
C28 C29 U1 77.0(10) . . ?
C30 C29 U1 74.0(11) . . ?
C34 C29 U1 125.4(13) . . ?
C28A C29A C30A 111.2(17) . . ?
C28A C29A C34A 122.6(19) . . ?
C30A C29A C34A 125.6(18) . . ?
C28A C29A U1 77.9(10) . . ?
C30A C29A U1 75.5(12) . . ?
C34A C29A U1 121.4(14) . . ?
C26 C30 C29 107.9(17) . . ?
C26 C30 C35 125(2) . . ?
C29 C30 C35 127(2) . . ?
C26 C30 U1 77.2(13) . . ?
C29 C30 U1 75.9(11) . . ?
C35 C30 U1 119.7(15) . . ?
C26A C30A C29A 108.0(17) . . ?
C26A C30A C35A 122(2) . . ?
C29A C30A C35A 130(2) . . ?
C26A C30A U1 78.0(14) . . ?
C29A C30A U1 74.2(12) . . ?
C35A C30A U1 119.6(16) . . ?
N3 C36 C45 103.3(14) . . ?
N3 C36 C37 108.6(14) . . ?
C45 C36 C37 111.6(18) . . ?
N3 C36 C41 107.4(14) . . ?
C45 C36 C41 115.8(18) . . ?
C37 C36 C41 109.7(17) . . ?
C45A C36A U1A 74.3(16) . . ?
C45A C36A N3 108(2) . . ?
U1A C36A N3 159(2) . . ?
C45A C36A C37A 112(2) . . ?
U1A C36A C37A 87.0(17) . . ?
N3 C36A C37A 110(2) . . ?
C45A C36A C41A 108(2) . . ?
U1A C36A C41A 50.8(13) . . ?
N3 C36A C41A 111.2(19) . . ?
C37A C36A C41A 108(2) . . ?
C36 C37 C38 111.8(15) . . ?
C36A C37A C38A 116(2) . . ?
C36A C37A U1A 46.3(11) . . ?
C38A C37A U1A 71.8(15) . . ?
C37 C38 C44 119.3(19) . . ?
C37 C38 C39 97.0(16) . . ?
C44 C38 C39 107.2(15) . . ?
C37A C38A C44A 119(3) . . ?
C37A C38A C39A 97(2) . . ?
C44A C38A C39A 103(2) . . ?
C37A C38A U1A 65.9(14) . . ?
C44A C38A U1A 77.7(14) . . ?
C39A C38A U1A 58.5(11) . . ?
C40 C39 C38 103.8(15) . . ?
C40A C39A C38A 101(2) . . ?
C40A C39A U1A 31.2(11) . . ?
C38A C39A U1A 71.3(15) . . ?
C39 C40 C41 110.65(11) . . ?
C39 C40 C42 114.0(17) . . ?
C41 C40 C42 108.9(15) . . ?
U1A C40A C39A 98(2) . . ?
U1A C40A C41A 57.1(17) . . ?
C39A C40A C41A 110(2) . . ?
U1A C40A C42A 74.9(15) . . ?
C39A C40A C42A 116(3) . . ?
C41A C40A C42A 117(2) . . ?
C40 C41 C36 102.9(13) . . ?
U1A C41A C36A 63.6(13) . . ?
U1A C41A C40A 41.1(12) . . ?
C36A C41A C40A 103.3(18) . . ?
C43 C42 C40 110.62(11) . . ?
C40A C42A C43A 102.3(14) . . ?
C40A C42A U1A 37.6(10) . . ?
C43A C42A U1A 67.3(12) . . ?
C44 C43 C45 124.3(17) . . ?
C44 C43 C42 105.0(15) . . ?
C45 C43 C42 106.7(17) . . ?
C44A C43A C45A 128(3) . . ?
C44A C43A C42A 99(2) . . ?
C45A C43A C42A 108(2) . . ?
C44A C43A U1A 93.2(17) . . ?
C45A C43A U1A 66.9(16) . . ?
C42A C43A U1A 57.8(10) . . ?
C43 C44 C38 104.0(11) . . ?
C43A C44A C38A 104.9(19) . . ?
C43A C44A U1A 47.3(12) . . ?
C38A C44A U1A 62.5(13) . . ?
C36 C45 C43 102.6(17) . . ?
C36A C45A C43A 108(2) . . ?
C36A C45A U1A 52.8(13) . . ?
C43A C45A U1A 62.7(14) . . ?

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
U1 N1 C1 N3 -112(3) . . . . ?
U1 N1 C1 N2 66(4) . . . . ?
N1 C1 N2 C2 -178.4(19) . . . . ?
N3 C1 N2 C2 0.0 . . . . ?
N1 C1 N2 C4A 27(2) . . . . ?
N3 C1 N2 C4A -155.1(15) . . . . ?
N1 C1 N2 C4 44(3) . . . . ?
N3 C1 N2 C4 -138(2) . . . . ?
C1 N2 C2 C3 0.0 . . . . ?
C4A N2 C2 C3 152.7(15) . . . . ?
C4 N2 C2 C3 161.5(11) . . . . ?
N2 C2 C3 N3 0.0 . . . . ?
C2 C3 N3 C1 0.0 . . . . ?
C2 C3 N3 C36 -162.9(15) . . . . ?
C2 C3 N3 C36A -160.3(17) . . . . ?
N1 C1 N3 C3 178.4(18) . . . . ?
N2 C1 N3 C3 0.0 . . . . ?
N1 C1 N3 C36 -20(2) . . . . ?
N2 C1 N3 C36 161.1(16) . . . . ?
N1 C1 N3 C36A -25(2) . . . . ?
N2 C1 N3 C36A 157(2) . . . . ?
C2 N2 C4 C5 -103.9(10) . . . . ?
C1 N2 C4 C5 37(2) . . . . ?
C2 N2 C4 C9 131.8(9) . . . . ?
C1 N2 C4 C9 -88(2) . . . . ?
C9 C4 C5 C6 0.0 . . . . ?
N2 C4 C5 C6 -107.6(11) . . . . ?
C9 C4 C5 C10 109.1(13) . . . . ?
N2 C4 C5 C10 1.5(13) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C10 C5 C6 C7 -125.3(11) . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 C4 0.0 . . . . ?
C7 C8 C9 C13 -175(2) . . . . ?
C5 C4 C9 C8 0.0 . . . . ?
N2 C4 C9 C8 125.8(10) . . . . ?
C5 C4 C9 C13 175.5(19) . . . . ?
N2 C4 C9 C13 -58.7(17) . . . . ?
C8A C9A C4A C5A 0.0 . . . . ?
C13A C9A C4A C5A -174(2) . . . . ?
C8A C9A C4A N2 -166.4(15) . . . . ?
C13A C9A C4A N2 19(2) . . . . ?
C2 N2 C4A C5A -78.6(19) . . . . ?
C1 N2 C4A C5A 71.4(18) . . . . ?
C2 N2 C4A C9A 86.0(16) . . . . ?
C1 N2 C4A C9A -124.0(11) . . . . ?
C9A C4A C5A C6A 0.0 . . . . ?
N2 C4A C5A C6A 163.0(18) . . . . ?
C9A C4A C5A C10A 103.6(19) . . . . ?
N2 C4A C5A C10A -93(2) . . . . ?
C4A C5A C6A C7A 0.0 . . . . ?
C10A C5A C6A C7A -119.8(16) . . . . ?
C5A C6A C7A C8A 0.0 . . . . ?
C6A C7A C8A C9A 0.0 . . . . ?
C4A C9A C8A C7A 0.0 . . . . ?
C13A C9A C8A C7A 174(2) . . . . ?
C4 C5 C10 C12 95.9(16) . . . . ?
C6 C5 C10 C12 -139.0(17) . . . . ?
C4 C5 C10 C11 -148(2) . . . . ?
C6 C5 C10 C11 -23(2) . . . . ?
C4A C5A C10A C12A 148(3) . . . . ?
C6A C5A C10A C12A -89(3) . . . . ?
C4A C5A C10A C11A -89(5) . . . . ?
C6A C5A C10A C11A 33(4) . . . . ?
C8 C9 C13 C15 77(2) . . . . ?
C4 C9 C13 C15 -98(3) . . . . ?
C8 C9 C13 C14 -171.5(16) . . . . ?
C4 C9 C13 C14 13(3) . . . . ?
C4A C9A C13A C15A 149(2) . . . . ?
C8A C9A C13A C15A -25(3) . . . . ?
C4A C9A C13A C14A -100(2) . . . . ?
C8A C9A C13A C14A 86(3) . . . . ?
C20 C16 C17 C18 -3(3) . . . . ?
C22 C16 C17 C18 174(2) . . . . ?
U1 C16 C17 C18 -69.5(15) . . . . ?
C20 C16 C17 C23 -173(2) . . . . ?
C22 C16 C17 C23 4(4) . . . . ?
U1 C16 C17 C23 121(2) . . . . ?
C20 C16 C17 U1 66.2(16) . . . . ?
C22 C16 C17 U1 -117(2) . . . . ?
C18A C17A C16A C20A 0.0 . . . . ?
C22A C17A C16A C20A -175(2) . . . . ?
U1 C17A C16A C20A 68.8(6) . . . . ?
C18A C17A C16A C21A 173.4(19) . . . . ?
C22A C17A C16A C21A -2(3) . . . . ?
U1 C17A C16A C21A -117.9(17) . . . . ?
C18A C17A C16A U1 -68.8(6) . . . . ?
C22A C17A C16A U1 116.1(19) . . . . ?
C17A C16A C20A C19A 0.0 . . . . ?
C21A C16A C20A C19A -173(2) . . . . ?
U1 C16A C20A C19A 68.5(6) . . . . ?
C17A C16A C20A C25A 173(2) . . . . ?
C21A C16A C20A C25A 0(3) . . . . ?
U1 C16A C20A C25A -118.8(19) . . . . ?
C17A C16A C20A U1 -68.5(6) . . . . ?
C21A C16A C20A U1 118.8(19) . . . . ?
C16A C20A C19A C18A 0.0 . . . . ?
C25A C20A C19A C18A -172(2) . . . . ?
U1 C20A C19A C18A 68.7(6) . . . . ?
C16A C20A C19A C24A 165(2) . . . . ?
C25A C20A C19A C24A -8(3) . . . . ?
U1 C20A C19A C24A -126.5(19) . . . . ?
C16A C20A C19A U1 -68.7(6) . . . . ?
C25A C20A C19A U1 118.9(19) . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
C22A C17A C18A C19A 175(2) . . . . ?
U1 C17A C18A C19A -69.1(6) . . . . ?
C16A C17A C18A C23A -166(2) . . . . ?
C22A C17A C18A C23A 9(3) . . . . ?
U1 C17A C18A C23A 125(2) . . . . ?
C16A C17A C18A U1 69.1(6) . . . . ?
C22A C17A C18A U1 -115.9(19) . . . . ?
C20A C19A C18A C17A 0.0 . . . . ?
C24A C19A C18A C17A -164(2) . . . . ?
U1 C19A C18A C17A 69.1(6) . . . . ?
C20A C19A C18A C23A 168(2) . . . . ?
C24A C19A C18A C23A 3(3) . . . . ?
U1 C19A C18A C23A -123.4(18) . . . . ?
C20A C19A C18A U1 -69.1(6) . . . . ?
C24A C19A C18A U1 127(2) . . . . ?
C16 C17 C18 C19 1(2) . . . . ?
C23 C17 C18 C19 171(2) . . . . ?
U1 C17 C18 C19 -68.5(14) . . . . ?
C16 C17 C18 C24 -163(2) . . . . ?
C23 C17 C18 C24 7(4) . . . . ?
U1 C17 C18 C24 127(2) . . . . ?
C16 C17 C18 U1 69.9(16) . . . . ?
C23 C17 C18 U1 -120(2) . . . . ?
C17 C18 C19 C20 1(2) . . . . ?
C24 C18 C19 C20 166(2) . . . . ?
U1 C18 C19 C20 -67.4(14) . . . . ?
C17 C18 C19 C25 -169(2) . . . . ?
C24 C18 C19 C25 -3(4) . . . . ?
U1 C18 C19 C25 123(2) . . . . ?
C17 C18 C19 U1 68.5(15) . . . . ?
C24 C18 C19 U1 -126(2) . . . . ?
C18 C19 C20 C16 -3(2) . . . . ?
C25 C19 C20 C16 166(2) . . . . ?
U1 C19 C20 C16 -71.5(16) . . . . ?
C18 C19 C20 C21 -172(2) . . . . ?
C25 C19 C20 C21 -2(4) . . . . ?
U1 C19 C20 C21 120(3) . . . . ?
C18 C19 C20 U1 68.4(14) . . . . ?
C25 C19 C20 U1 -122(2) . . . . ?
C17 C16 C20 C19 4(3) . . . . ?
C22 C16 C20 C19 -173(2) . . . . ?
U1 C16 C20 C19 71.2(15) . . . . ?
C17 C16 C20 C21 174(2) . . . . ?
C22 C16 C20 C21 -3(4) . . . . ?
U1 C16 C20 C21 -119(2) . . . . ?
C17 C16 C20 U1 -67.2(16) . . . . ?
C22 C16 C20 U1 116(2) . . . . ?
C30 C26 C27 C28 0(3) . . . . ?
C31 C26 C27 C28 176(2) . . . . ?
U1 C26 C27 C28 -68.1(15) . . . . ?
C30 C26 C27 C32 -178.1(19) . . . . ?
C31 C26 C27 C32 -2(4) . . . . ?
U1 C26 C27 C32 113.5(19) . . . . ?
C30 C26 C27 U1 68.4(17) . . . . ?
C31 C26 C27 U1 -116(2) . . . . ?
C30A C26A C27A C28A 0(3) . . . . ?
C31A C26A C27A C28A 170(2) . . . . ?
U1 C26A C27A C28A -67.6(15) . . . . ?
C30A C26A C27A C32A -173(2) . . . . ?
C31A C26A C27A C32A -3(3) . . . . ?
U1 C26A C27A C32A 119.9(18) . . . . ?
C30A C26A C27A U1 67.5(17) . . . . ?
C31A C26A C27A U1 -123(2) . . . . ?
C26 C27 C28 C29 -2(2) . . . . ?
C32 C27 C28 C29 176.7(18) . . . . ?
U1 C27 C28 C29 -68.6(14) . . . . ?
C26 C27 C28 C33 -171(2) . . . . ?
C32 C27 C28 C33 8(3) . . . . ?
U1 C27 C28 C33 122.3(19) . . . . ?
C26 C27 C28 U1 66.9(15) . . . . ?
C32 C27 C28 U1 -115(2) . . . . ?
C26A C27A C28A C29A 0(2) . . . . ?
C32A C27A C28A C29A 171(2) . . . . ?
U1 C27A C28A C29A -67.7(14) . . . . ?
C26A C27A C28A C33A -175.0(19) . . . . ?
C32A C27A C28A C33A -4(4) . . . . ?
U1 C27A C28A C33A 118(2) . . . . ?
C26A C27A C28A U1 67.3(14) . . . . ?
C32A C27A C28A U1 -121(2) . . . . ?
C27 C28 C29 C30 2(2) . . . . ?
C33 C28 C29 C30 171(2) . . . . ?
U1 C28 C29 C30 -67.0(15) . . . . ?
C27 C28 C29 C34 -166.2(19) . . . . ?
C33 C28 C29 C34 2(3) . . . . ?
U1 C28 C29 C34 124(2) . . . . ?
C27 C28 C29 U1 69.5(14) . . . . ?
C33 C28 C29 U1 -122(2) . . . . ?
C27A C28A C29A C30A 1(2) . . . . ?
C33A C28A C29A C30A 175(2) . . . . ?
U1 C28A C29A C30A -69.0(16) . . . . ?
C27A C28A C29A C34A -170.6(19) . . . . ?
C33A C28A C29A C34A 4(3) . . . . ?
U1 C28A C29A C34A 119.7(19) . . . . ?
C27A C28A C29A U1 69.7(14) . . . . ?
C33A C28A C29A U1 -116(2) . . . . ?
C27 C26 C30 C29 1(3) . . . . ?
C31 C26 C30 C29 -175(2) . . . . ?
U1 C26 C30 C29 70.4(15) . . . . ?
C27 C26 C30 C35 173(2) . . . . ?
C31 C26 C30 C35 -3(4) . . . . ?
U1 C26 C30 C35 -117(2) . . . . ?
C27 C26 C30 U1 -69.2(16) . . . . ?
C31 C26 C30 U1 115(2) . . . . ?
C28 C29 C30 C26 -2(3) . . . . ?
C34 C29 C30 C26 167(2) . . . . ?
U1 C29 C30 C26 -71.2(17) . . . . ?
C28 C29 C30 C35 -174(2) . . . . ?
C34 C29 C30 C35 -5(4) . . . . ?
U1 C29 C30 C35 117(2) . . . . ?
C28 C29 C30 U1 68.9(15) . . . . ?
C34 C29 C30 U1 -122.2(19) . . . . ?
C27A C26A C30A C29A 1(3) . . . . ?
C31A C26A C30A C29A -168(2) . . . . ?
U1 C26A C30A C29A 68.8(16) . . . . ?
C27A C26A C30A C35A 174(2) . . . . ?
C31A C26A C30A C35A 5(4) . . . . ?
U1 C26A C30A C35A -118(2) . . . . ?
C27A C26A C30A U1 -68.2(15) . . . . ?
C31A C26A C30A U1 123(3) . . . . ?
C28A C29A C30A C26A -1(3) . . . . ?
C34A C29A C30A C26A 170(2) . . . . ?
U1 C29A C30A C26A -71.4(17) . . . . ?
C28A C29A C30A C35A -174(2) . . . . ?
C34A C29A C30A C35A -3(4) . . . . ?
U1 C29A C30A C35A 116(3) . . . . ?
C28A C29A C30A U1 70.6(15) . . . . ?
C34A C29A C30A U1 -118(2) . . . . ?
C3 N3 C36 C45 -14.9(19) . . . . ?
C1 N3 C36 C45 -173.9(15) . . . . ?
C3 N3 C36 C37 -133.5(17) . . . . ?
C1 N3 C36 C37 68(2) . . . . ?
C3 N3 C36 C41 107.9(16) . . . . ?
C1 N3 C36 C41 -51(2) . . . . ?
C40A U1A C36A C45A 158(4) . . . . ?
C41A U1A C36A C45A 131(2) . . . . ?
C42A U1A C36A C45A 8(4) . . . . ?
C43A U1A C36A C45A -25.1(18) . . . . ?
C39A U1A C36A C45A -143(2) . . . . ?
C37A U1A C36A C45A -113(2) . . . . ?
C38A U1A C36A C45A -100.8(18) . . . . ?
C44A U1A C36A C45A -64.6(18) . . . . ?
C40A U1A C36A N3 59(8) . . . . ?
C41A U1A C36A N3 32(7) . . . . ?
C42A U1A C36A N3 -90(7) . . . . ?
C43A U1A C36A N3 -123(6) . . . . ?
C45A U1A C36A N3 -98(7) . . . . ?
C39A U1A C36A N3 119(6) . . . . ?
C37A U1A C36A N3 148(7) . . . . ?
C38A U1A C36A N3 161(7) . . . . ?
C44A U1A C36A N3 -163(6) . . . . ?
C40A U1A C36A C37A -89(4) . . . . ?
C41A U1A C36A C37A -116(2) . . . . ?
C42A U1A C36A C37A 122(3) . . . . ?
C43A U1A C36A C37A 88(2) . . . . ?
C45A U1A C36A C37A 113(2) . . . . ?
C39A U1A C36A C37A -29(2) . . . . ?
C38A U1A C36A C37A 13(2) . . . . ?
C44A U1A C36A C37A 49(2) . . . . ?
C40A U1A C36A C41A 27(4) . . . . ?
C42A U1A C36A C41A -122(3) . . . . ?
C43A U1A C36A C41A -156(2) . . . . ?
C45A U1A C36A C41A -131(2) . . . . ?
C39A U1A C36A C41A 87(2) . . . . ?
C37A U1A C36A C41A 116(2) . . . . ?
C38A U1A C36A C41A 129(2) . . . . ?
C44A U1A C36A C41A 165(2) . . . . ?
C3 N3 C36A C45A 59(2) . . . . ?
C1 N3 C36A C45A -97(2) . . . . ?
C3 N3 C36A U1A 151(6) . . . . ?
C1 N3 C36A U1A -5(8) . . . . ?
C3 N3 C36A C37A -63(3) . . . . ?
C1 N3 C36A C37A 141(2) . . . . ?
C3 N3 C36A C41A 177.0(19) . . . . ?
C1 N3 C36A C41A 22(3) . . . . ?
N3 C36 C37 C38 170.9(18) . . . . ?
C45 C36 C37 C38 58(3) . . . . ?
C41 C36 C37 C38 -72(2) . . . . ?
C45A C36A C37A C38A 52(4) . . . . ?
U1A C36A C37A C38A -20(3) . . . . ?
N3 C36A C37A C38A 171(3) . . . . ?
C41A C36A C37A C38A -67(3) . . . . ?
C45A C36A C37A U1A 71.8(18) . . . . ?
N3 C36A C37A U1A -169(3) . . . . ?
C41A C36A C37A U1A -47.0(15) . . . . ?
C36 C37 C38 C44 -47(3) . . . . ?
C36 C37 C38 C39 67(2) . . . . ?
C36A C37A C38A C44A -44(4) . . . . ?
U1A C37A C38A C44A -59(3) . . . . ?
C36A C37A C38A C39A 66(3) . . . . ?
U1A C37A C38A C39A 50.5(15) . . . . ?
C36A C37A C38A U1A 15(2) . . . . ?
C37 C38 C39 C40 -65.6(15) . . . . ?
C44 C38 C39 C40 58.1(16) . . . . ?
C37A C38A C39A C40A -66(2) . . . . ?
C44A C38A C39A C40A 57(2) . . . . ?
U1A C38A C39A C40A -9.8(13) . . . . ?
C37A C38A C39A U1A -55.7(17) . . . . ?
C44A C38A C39A U1A 66.8(17) . . . . ?
C38 C39 C40 C41 71.8(18) . . . . ?
C38 C39 C40 C42 -51.3(15) . . . . ?
C41A U1A C40A C39A 108(2) . . . . ?
C36A U1A C40A C39A 83(4) . . . . ?
C42A U1A C40A C39A -115(2) . . . . ?
C43A U1A C40A C39A -94(2) . . . . ?
C45A U1A C40A C39A -148(5) . . . . ?
C37A U1A C40A C39A 23(3) . . . . ?
C38A U1A C40A C39A -15(2) . . . . ?
C44A U1A C40A C39A -55(2) . . . . ?
C36A U1A C40A C41A -25(3) . . . . ?
C42A U1A C40A C41A 137(2) . . . . ?
C43A U1A C40A C41A 158(2) . . . . ?
C45A U1A C40A C41A 104(5) . . . . ?
C39A U1A C40A C41A -108(2) . . . . ?
C37A U1A C40A C41A -85(2) . . . . ?
C38A U1A C40A C41A -122.7(19) . . . . ?
C44A U1A C40A C41A -163(2) . . . . ?
C41A U1A C40A C42A -137(2) . . . . ?
C36A U1A C40A C42A -162(3) . . . . ?
C43A U1A C40A C42A 21(2) . . . . ?
C45A U1A C40A C42A -33(6) . . . . ?
C39A U1A C40A C42A 115(2) . . . . ?
C37A U1A C40A C42A 138(2) . . . . ?
C38A U1A C40A C42A 100.2(17) . . . . ?
C44A U1A C40A C42A 59.9(17) . . . . ?
C38A C39A C40A U1A 18(3) . . . . ?
C38A C39A C40A C41A 76(2) . . . . ?
U1A C39A C40A C41A 58.0(19) . . . . ?
C38A C39A C40A C42A -59(3) . . . . ?
U1A C39A C40A C42A -77(2) . . . . ?
C39 C40 C41 C36 -68(2) . . . . ?
C42 C40 C41 C36 57.9(15) . . . . ?
N3 C36 C41 C40 -179.6(13) . . . . ?
C45 C36 C41 C40 -64.8(17) . . . . ?
C37 C36 C41 C40 62.5(18) . . . . ?
C40A U1A C41A C36A -164(2) . . . . ?
C42A U1A C41A C36A 143(2) . . . . ?
C43A U1A C41A C36A 58(4) . . . . ?
C45A U1A C41A C36A 38.4(17) . . . . ?
C39A U1A C41A C36A -116.6(17) . . . . ?
C37A U1A C41A C36A -40.9(14) . . . . ?
C38A U1A C41A C36A -69.3(19) . . . . ?
C44A U1A C41A C36A -59(6) . . . . ?
C36A U1A C41A C40A 164(2) . . . . ?
C42A U1A C41A C40A -53(2) . . . . ?
C43A U1A C41A C40A -137(4) . . . . ?
C45A U1A C41A C40A -157(2) . . . . ?
C39A U1A C41A C40A 47.7(16) . . . . ?
C37A U1A C41A C40A 123(2) . . . . ?
C38A U1A C41A C40A 95(2) . . . . ?
C44A U1A C41A C40A 105(6) . . . . ?
C45A C36A C41A U1A -50(2) . . . . ?
N3 C36A C41A U1A -168(2) . . . . ?
C37A C36A C41A U1A 71(2) . . . . ?
C45A C36A C41A C40A -61(3) . . . . ?
U1A C36A C41A C40A -10.5(15) . . . . ?
N3 C36A C41A C40A -179(2) . . . . ?
C37A C36A C41A C40A 60(3) . . . . ?
C39A C40A C41A U1A -87(3) . . . . ?
C42A C40A C41A U1A 48(2) . . . . ?
U1A C40A C41A C36A 14(2) . . . . ?
C39A C40A C41A C36A -73(3) . . . . ?
C42A C40A C41A C36A 62(3) . . . . ?
C39 C40 C42 C43 60(2) . . . . ?
C41 C40 C42 C43 -64(2) . . . . ?
U1A C40A C42A C43A -22(2) . . . . ?
C39A C40A C42A C43A 71(3) . . . . ?
C41A C40A C42A C43A -62(3) . . . . ?
C39A C40A C42A U1A 92(3) . . . . ?
C41A C40A C42A U1A -39.9(18) . . . . ?
C41A U1A C42A C40A 59(3) . . . . ?
C36A U1A C42A C40A 161(3) . . . . ?
C43A U1A C42A C40A -157(2) . . . . ?
C45A U1A C42A C40A 168(2) . . . . ?
C39A U1A C42A C40A -44.4(19) . . . . ?
C37A U1A C42A C40A -115(3) . . . . ?
C38A U1A C42A C40A -94(2) . . . . ?
C44A U1A C42A C40A -114(2) . . . . ?
C40A U1A C42A C43A 157(2) . . . . ?
C41A U1A C42A C43A -144(2) . . . . ?
C36A U1A C42A C43A -42(3) . . . . ?
C45A U1A C42A C43A -35.2(16) . . . . ?
C39A U1A C42A C43A 112.6(17) . . . . ?
C37A U1A C42A C43A 42(3) . . . . ?
C38A U1A C42A C43A 62.8(16) . . . . ?
C44A U1A C42A C43A 42.6(12) . . . . ?
C40 C42 C43 C44 -67.9(18) . . . . ?
C40 C42 C43 C45 66(2) . . . . ?
C40A C42A C43A C44A -74(2) . . . . ?
U1A C42A C43A C44A -88.4(18) . . . . ?
C40A C42A C43A C45A 60(3) . . . . ?
U1A C42A C43A C45A 46(2) . . . . ?
C40A C42A C43A U1A 14.1(15) . . . . ?
C40A U1A C43A C44A 74(3) . . . . ?
C41A U1A C43A C44A -156(3) . . . . ?
C36A U1A C43A C44A -104(2) . . . . ?
C42A U1A C43A C44A 98(2) . . . . ?
C45A U1A C43A C44A -130(3) . . . . ?
C39A U1A C43A C44A 19(2) . . . . ?
C37A U1A C43A C44A -57(2) . . . . ?
C38A U1A C43A C44A -18.7(19) . . . . ?
C40A U1A C43A C45A -156(3) . . . . ?
C41A U1A C43A C45A -25(4) . . . . ?
C36A U1A C43A C45A 26.0(19) . . . . ?
C42A U1A C43A C45A -132(2) . . . . ?
C39A U1A C43A C45A 149(2) . . . . ?
C37A U1A C43A C45A 72.9(18) . . . . ?
C38A U1A C43A C45A 112(2) . . . . ?
C44A U1A C43A C45A 130(3) . . . . ?
C40A U1A C43A C42A -24(3) . . . . ?
C41A U1A C43A C42A 106(4) . . . . ?
C36A U1A C43A C42A 158(2) . . . . ?
C45A U1A C43A C42A 132(2) . . . . ?
C39A U1A C43A C42A -79(2) . . . . ?
C37A U1A C43A C42A -155.5(19) . . . . ?
C38A U1A C43A C42A -116.7(19) . . . . ?
C44A U1A C43A C42A -98(2) . . . . ?
C45 C43 C44 C38 -48(3) . . . . ?
C42 C43 C44 C38 75(2) . . . . ?
C37 C38 C44 C43 38(3) . . . . ?
C39 C38 C44 C43 -70.5(19) . . . . ?
C45A C43A C44A C38A -36(4) . . . . ?
C42A C43A C44A C38A 84(3) . . . . ?
U1A C43A C44A C38A 26(3) . . . . ?
C45A C43A C44A U1A -63(3) . . . . ?
C42A C43A C44A U1A 57.9(10) . . . . ?
C37A C38A C44A C43A 31(4) . . . . ?
C39A C38A C44A C43A -75(3) . . . . ?
U1A C38A C44A C43A -22(2) . . . . ?
C37A C38A C44A U1A 53(2) . . . . ?
C39A C38A C44A U1A -53.3(13) . . . . ?
N3 C36 C45 C43 -175.3(15) . . . . ?
C37 C36 C45 C43 -59(2) . . . . ?
C41 C36 C45 C43 68(2) . . . . ?
C44 C43 C45 C36 60(2) . . . . ?
C42 C43 C45 C36 -62.3(18) . . . . ?
U1A C36A C45A C43A 31(2) . . . . ?
N3 C36A C45A C43A -171(2) . . . . ?
C37A C36A C45A C43A -49(3) . . . . ?
C41A C36A C45A C43A 69(3) . . . . ?
N3 C36A C45A U1A 159(2) . . . . ?
C37A C36A C45A U1A -80.2(19) . . . . ?
C41A C36A C45A U1A 38.3(15) . . . . ?
C44A C43A C45A C36A 48(4) . . . . ?
C42A C43A C45A C36A -69(3) . . . . ?
U1A C43A C45A C36A -27(2) . . . . ?
C44A C43A C45A U1A 75(3) . . . . ?
C42A C43A C45A U1A -41.7(16) . . . . ?
C40A U1A C45A C36A -145(5) . . . . ?
C41A U1A C45A C36A -45(2) . . . . ?
C42A U1A C45A C36A -175(2) . . . . ?
C43A U1A C45A C36A 147(2) . . . . ?
C39A U1A C45A C36A 84(3) . . . . ?
C37A U1A C45A C36A 42.8(14) . . . . ?
C38A U1A C45A C36A 81.5(16) . . . . ?
C44A U1A C45A C36A 117.5(18) . . . . ?
C40A U1A C45A C43A 68(6) . . . . ?
C41A U1A C45A C43A 168(2) . . . . ?
C36A U1A C45A C43A -147(2) . . . . ?
C42A U1A C45A C43A 37.7(18) . . . . ?
C39A U1A C45A C43A -63(3) . . . . ?
C37A U1A C45A C43A -104.2(19) . . . . ?
C38A U1A C45A C43A -65.5(17) . . . . ?
C44A U1A C45A C43A -29.5(15) . . . . ?

_refine_diff_density_max         2.540
_refine_diff_density_min         -1.939
_refine_diff_density_rms         0.178



